data_TH1_00001 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 13.2754 _cell_length_b 10.3544 _cell_length_c 20.7188 _cell_angle_alpha 90.0 _cell_angle_beta 50.1811 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.284052020 0.847995050 0.398546760 C2 C 0.396779100 0.852217940 0.077941280 C3 C 0.678225160 0.858808270 0.312246920 C4 C 0.244275840 0.947293810 0.301819180 C5 C 0.274248380 0.945302450 0.223092200 C6 C 0.752351920 1.038293010 0.375236700 C7 C 0.510884100 0.770092790 0.311319990 C8 C 0.815773830 0.856957580 0.279641170 C9 C 0.364405010 0.855242970 0.161189260 C10 C 0.586853020 0.948856800 0.373561460 C11 C 0.242416230 1.032558510 0.129728840 C12 C 0.424444810 0.766958680 0.178903610 C13 C 0.242011090 0.708394670 0.427671870 C14 C 0.456666370 0.949721160 0.404039690 C15 C 0.451046610 0.680570860 0.285199680 C16 C 0.395314960 0.768764140 0.255704670 C17 C 0.104870190 0.535740000 0.521800280 C18 C 0.304591660 0.859700120 0.317320460 C19 C 0.129199620 0.669043050 0.504754490 C20 C 0.420098430 0.861031260 0.372901810 C21 C 0.169768070 0.303271460 0.478314730 C22 C 0.637905230 0.769388450 0.281648810 C23 C 0.308787640 0.487307540 0.382863880 C24 C 0.332698550 0.617372120 0.366118400 C25 C 0.194373880 0.444096680 0.461054780 C26 C -0.033943060 0.364338820 0.617080590 C27 C 0.844989610 0.954356170 0.316360940 C28 C 0.328130470 0.948548050 0.067515700 C29 C 0.048029750 0.271268360 0.561478420 N1 N 0.626820470 1.036739580 0.403551840 N2 N 0.215341630 1.032084070 0.205471520 N3 N -0.007634650 0.492929590 0.598695310 H1 H 0.214053110 0.918182640 0.446059830 H2 H 0.561277570 1.101084090 0.447424080 H3 H 0.174560490 1.017192420 0.349162430 H4 H 0.150868170 1.096444090 0.249855340 H5 H 0.493407690 0.698872590 0.129927230 H6 H 0.386908480 1.019615690 0.451365960 H7 H 0.520947560 0.610496490 0.237755740 H8 H 0.059499860 0.738980380 0.552069300 H9 H 0.710584250 0.701330150 0.234474610 H10 H 0.375732310 0.414338060 0.337449670 H11 H -0.071541460 0.558672380 0.642068170 H12 H 0.024470910 0.170324800 0.577900700 H13 H 0.347481460 0.951357090 0.008269470 H14 H 0.943483060 0.958036000 0.295236220 H15 H 0.190489870 1.104768860 0.123144970 H16 H 0.772220100 1.111297720 0.403229970 H17 H -0.124798380 0.342429080 0.679138910 O1 O 0.896902930 0.779237610 0.226173580 O2 O 0.246622120 0.221861290 0.426186600 O3 O 0.475148610 0.774474920 0.023137750 #END data_TH1_00002 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 30.115 _cell_length_b 27.6346 _cell_length_c 19.9391 _cell_angle_alpha 90.0 _cell_angle_beta 159.3794 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.157125030 1.079071590 0.907167640 C2 C 0.063389060 1.071634460 0.488295790 C3 C 0.360395120 1.214011590 1.206360540 C4 C -0.000417820 1.068289720 0.586354870 C5 C -0.019434130 1.066731740 0.489518800 C6 C 0.291861630 1.285903770 1.200519480 C7 C 0.324706890 1.134671280 1.108770000 C8 C 0.434720880 1.259628410 1.312767290 C9 C 0.082292720 1.073206160 0.588882860 C10 C 0.257587050 1.206991820 1.104596020 C11 C -0.160109430 1.057108390 0.197011730 C12 C 0.203575460 1.081282550 0.786669000 C13 C 0.260422010 1.041159640 1.062678560 C14 C 0.187780270 1.163586110 1.004218400 C15 C 0.346726510 1.091152060 1.094127210 C16 C 0.222311520 1.082816670 0.881415460 C17 C 0.362460330 0.971739220 1.254897450 C18 C 0.119342910 1.076255590 0.779932710 C19 C 0.259032340 1.003751620 1.106333890 C20 C 0.221678360 1.128082210 1.007154280 C21 C 0.575262350 0.944318870 1.514176960 C22 C 0.392734680 1.177058620 1.206664910 C23 C 0.464332060 1.016419550 1.309269050 C24 C 0.363470900 1.047700500 1.164321660 C25 C 0.465666550 0.977847440 1.357227660 C26 C 0.462959420 0.902119070 1.445741960 C27 C 0.391667760 1.294950220 1.301122740 C28 C -0.066445360 1.063048650 0.283978590 C29 C 0.565076590 0.905960480 1.549651610 N1 N 0.225983090 1.243423270 1.104553470 N2 N -0.138686290 1.058801600 0.294874850 N3 N 0.364042780 0.933750390 1.302426140 H1 H 0.077643650 1.074009720 0.828793030 H2 H 0.152387450 1.238322810 1.031645350 H3 H -0.079561810 1.063251000 0.508341480 H4 H -0.211338650 1.054181120 0.224061760 H5 H 0.279894160 1.086135350 0.859021080 H6 H 0.108603350 1.158528150 0.926131240 H7 H 0.426085550 1.096210150 1.172379940 H8 H 0.179851870 0.998721690 1.028247300 H9 H 0.472365370 1.183578100 1.286367750 H10 H 0.545205420 1.020140300 1.390749560 H11 H 0.290096430 0.929448300 1.229018770 H12 H 0.641851170 0.880361710 1.662160870 H13 H -0.086412110 1.061514930 0.202603420 H14 H 0.441872690 1.328924930 1.375545600 H15 H -0.257110310 1.050691590 0.045404550 H16 H 0.258511170 1.311698710 1.190231950 H17 H 0.453715790 0.873870170 1.470013330 O1 O 0.524647780 1.266443110 1.402301380 O2 O 0.666153580 0.949045790 1.605114900 O3 O 0.150859710 1.077211380 0.572377960 #END data_TH1_00003 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 15.942 _cell_length_b 27.4251 _cell_length_c 13.4667 _cell_angle_alpha 90.0 _cell_angle_beta 86.5406 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.000379910 0.837785970 0.906178160 C2 C -0.191758270 0.677742490 1.086287620 C3 C 0.237834480 0.813976130 1.035954450 C4 C -0.096037480 0.762872760 0.886019530 C5 C -0.142021030 0.724396280 0.932551100 C6 C 0.388009180 0.810129250 0.918949440 C7 C 0.086994370 0.823780740 1.047902700 C8 C 0.317368510 0.805657780 1.085712720 C9 C -0.143485410 0.718179510 1.036388030 C10 C 0.237819600 0.819819490 0.932119140 C11 C -0.231640760 0.654427360 0.919644010 C12 C -0.098340790 0.750940080 1.093352180 C13 C -0.035391000 0.882081920 0.962991740 C14 C 0.162026950 0.827696580 0.885724470 C15 C -0.001299990 0.827088590 1.098228190 C16 C -0.053423440 0.788512940 1.048064660 C17 C -0.095741590 0.961880120 0.984711510 C18 C -0.052481910 0.794348670 0.943723220 C19 C -0.064600680 0.924214300 0.921457070 C20 C 0.087857310 0.829594660 0.943561390 C21 C -0.129713560 0.996052500 1.156198260 C22 C 0.161030200 0.816097710 1.093056590 C23 C -0.066744000 0.913095390 1.128965880 C24 C -0.036323510 0.876295970 1.067344590 C25 C -0.097023370 0.956583060 1.088749530 C26 C -0.156146050 1.041890300 1.004745360 C27 C 0.392402660 0.804232570 1.018357270 C28 C -0.235663070 0.646413620 1.019060810 C29 C -0.159137520 1.039131950 1.105315740 N1 N 0.313500630 0.817712200 0.876119580 N2 N -0.186492330 0.692092420 0.876683980 N3 N -0.125572840 1.004719550 0.945347870 H1 H 0.001087140 0.842268780 0.825671050 H2 H 0.313343090 0.821903560 0.801834370 H3 H -0.095314120 0.767350200 0.805830260 H4 H -0.185352540 0.696607810 0.802396880 H5 H -0.100728420 0.745162160 1.173102880 H6 H 0.162700970 0.832163650 0.805535660 H7 H -0.002000890 0.822610000 1.178612650 H8 H -0.063882210 0.928669160 0.841262860 H9 H 0.163166890 0.811464380 1.172804020 H10 H -0.068578290 0.910149440 1.209338560 H11 H -0.124595570 1.008431560 0.870884610 H12 H -0.183682020 1.069168050 1.150282390 H13 H -0.271928100 0.616290090 1.050813470 H14 H 0.452320220 0.798288040 1.050004310 H15 H -0.263837670 0.631551790 0.868540730 H16 H 0.443061350 0.809184200 0.867750230 H17 H -0.177713910 1.073588310 0.965629130 O1 O 0.318689140 0.800465100 1.176139220 O2 O -0.131335110 0.992138490 1.247094370 O3 O -0.193795790 0.671701600 1.176716810 #END data_TH1_00004 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,1/2+z 3 1/2-x,+y,1/2+z 4 1/2+x,-y,+z _cell_length_a 17.9147 _cell_length_b 10.5821 _cell_length_c 13.4286 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.999652630 0.532590860 0.174025230 C2 C 1.014707140 1.018967650 0.372035080 C3 C 0.826749840 0.355295110 0.348580390 C4 C 0.998991300 0.776895900 0.162528860 C5 C 1.002843030 0.893304780 0.213356520 C6 C 0.703917690 0.240498560 0.258838380 C7 C 0.942972110 0.469195290 0.332586000 C8 C 0.769272660 0.295972700 0.413366980 C9 C 1.010579860 0.896778820 0.317624510 C10 C 0.819724610 0.353925380 0.244192820 C11 C 1.002615300 1.120482450 0.208534790 C12 C 1.014426910 0.782277150 0.370668710 C13 C 1.070616500 0.466832640 0.209990920 C14 C 0.874574000 0.410455040 0.183479770 C15 C 1.013945360 0.536429010 0.366782370 C16 C 1.010673730 0.668574170 0.321186290 C17 C 1.186107890 0.353047260 0.195857020 C18 C 1.002909160 0.666413530 0.216457730 C19 C 1.123500820 0.409860230 0.150640170 C20 C 0.935243630 0.467150530 0.227851750 C21 C 1.260334680 0.294824150 0.348579850 C22 C 0.889384780 0.413969260 0.391724820 C23 C 1.139563140 0.413389220 0.358717740 C24 C 1.078420020 0.468880590 0.314716200 C25 C 1.194551930 0.354426110 0.300056890 C26 C 1.301626350 0.239044600 0.179981720 C27 C 0.707294190 0.238504210 0.359587440 C28 C 1.010046390 1.130444670 0.308600970 C29 C 1.313108200 0.237045240 0.279661060 N1 N 0.758022320 0.296116410 0.201948800 N2 N 0.999054260 1.006139310 0.161358000 N3 N 1.240309030 0.294939770 0.138320040 H1 H 0.993657710 0.530982320 0.093222700 H2 H 0.753109410 0.295245710 0.127240980 H3 H 0.993017590 0.775251140 0.082044430 H4 H 0.993514210 1.003430340 0.086755690 H5 H 1.020372030 0.788163670 0.450867630 H6 H 0.868625930 0.408876060 0.102991090 H7 H 1.019925150 0.538035810 0.447463520 H8 H 1.117510050 0.408267280 0.070157360 H9 H 0.893156030 0.413414330 0.472290300 H10 H 1.147692640 0.412831870 0.438708200 H11 H 1.234153250 0.294063730 0.063776250 H12 H 1.362187350 0.192048450 0.310361270 H13 H 1.012698510 1.222303770 0.343734020 H14 H 0.663592020 0.193748780 0.402527320 H15 H 0.999072970 1.202213580 0.160204130 H16 H 0.658324100 0.198309660 0.217590180 H17 H 1.340202370 0.196630330 0.127629340 O1 O 0.774378610 0.296206680 0.504521420 O2 O 1.268695610 0.294996580 0.439305320 O3 O 1.021427860 1.023979870 0.462917260 #END data_TH1_00005 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,-z _cell_length_a 16.1139 _cell_length_b 36.7313 _cell_length_c 35.6939 _cell_angle_alpha 17.5942 _cell_angle_beta 134.2965 _cell_angle_gamma 117.3439 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.207154970 0.939166380 0.414443090 C2 C -1.419577010 2.675759320 -1.803616260 C3 C 0.705619200 0.798196730 0.695179050 C4 C -0.467842180 1.595077570 -0.410739150 C5 C -0.861576000 2.017412990 -0.950551460 C6 C 1.283105900 0.311272110 1.402406790 C7 C 0.264618450 1.076366520 0.265678500 C8 C 0.864347120 0.763478320 0.772555290 C9 C -1.004930020 2.230388870 -1.234239290 C10 C 0.842328200 0.590788190 0.971368690 C11 C -1.496710690 2.638787670 -1.733136170 C12 C -0.749610520 2.015906840 -0.971594350 C13 C 0.265222510 0.822704760 0.508728130 C14 C 0.689759280 0.625867960 0.894968400 C15 C -0.050554000 1.325713840 -0.100951910 C16 C -0.365234990 1.603708040 -0.444754390 C17 C 0.465463940 0.472358450 0.871757730 C18 C -0.225005470 1.393480430 -0.164467680 C19 C 0.433705750 0.545410930 0.827283370 C20 C 0.404484660 0.866447440 0.545551900 C21 C 0.359160710 0.604820720 0.638954980 C22 C 0.413879990 1.041755540 0.340764180 C23 C 0.156491790 0.960938680 0.272682720 C24 C 0.125268510 1.032610770 0.228820160 C25 C 0.327260830 0.679342150 0.595139850 C26 C 0.668362600 0.118003840 1.239986010 C27 C 1.164581260 0.502443060 1.149553040 C28 C -1.653001480 2.861584530 -2.028592450 C29 C 0.541460570 0.306593980 0.984879280 N1 N 1.129439730 0.351336640 1.319876000 N2 N -1.113506690 2.229306270 -1.210073020 N3 N 0.633417550 0.195380450 1.188831770 H1 H 0.315187990 0.777129490 0.630494140 H2 H 1.226833000 0.203196540 1.517084210 H3 H -0.360111530 1.433560560 -0.195388270 H4 H -1.010303180 2.076305080 -1.006313870 H5 H -0.868938010 2.188645240 -1.201042170 H6 H 0.797278730 0.464523830 1.110084080 H7 H -0.158419320 1.487509530 -0.316676950 H8 H 0.541308640 0.384041930 1.042459370 H9 H 0.314887590 1.197452660 0.134264850 H10 H 0.052993910 1.115249190 0.064970570 H11 H 0.732112610 0.047619150 1.386406780 H12 H 0.573313330 0.238773450 1.033495440 H13 H -1.957305420 3.185151140 -2.441594320 H14 H 1.291816690 0.464664590 1.223329510 H15 H -1.665526600 2.771472860 -1.893339940 H16 H 1.505733730 0.116191490 1.683748890 H17 H 0.804479720 -0.104349370 1.498527040 O1 O 0.748910830 0.941982880 0.535380600 O2 O 0.240527500 0.782124780 0.401082330 O3 O -1.550100020 2.866904250 -2.057814550 #END data_TH1_00006 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,1/2+y,1/2-z 4 1/2-x,-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,1/2-y,1/2+z 8 1/2+x,+y,1/2-z _cell_length_a 18.0217 _cell_length_b 13.451 _cell_length_c 21.3439 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.501655670 0.346847040 0.518585560 C2 C 0.243986570 0.168071670 0.401103200 C3 C 0.675073660 0.175539930 0.430533330 C4 C 0.378212690 0.368039560 0.457907990 C5 C 0.316360190 0.321814710 0.429837120 C6 C 0.796220770 0.267217670 0.373480670 C7 C 0.559470220 0.189527840 0.487109090 C8 C 0.732803250 0.111843550 0.401096580 C9 C 0.308970190 0.217651520 0.430547740 C10 C 0.681042310 0.279866190 0.429820710 C11 C 0.201278730 0.335653640 0.373467020 C12 C 0.364253470 0.160047700 0.459705910 C13 C 0.498954680 0.304456610 0.584946820 C14 C 0.625974180 0.339539910 0.457888660 C15 C 0.489310380 0.154181570 0.520533400 C16 C 0.424660940 0.205034400 0.487124490 C17 C 0.499219460 0.307588730 0.697438570 C18 C 0.431406110 0.309710120 0.486085570 C19 C 0.502439830 0.358374600 0.639712160 C20 C 0.566138680 0.294211800 0.486067780 C21 C 0.489092480 0.149003920 0.759776760 C22 C 0.613272790 0.131403880 0.459693110 C23 C 0.489108370 0.150336320 0.642426460 C24 C 0.492247290 0.199777520 0.586042060 C25 C 0.492540380 0.203370810 0.699184440 C26 C 0.499610390 0.312445470 0.810071260 C27 C 0.793843910 0.166585500 0.372524760 C28 C 0.190820180 0.235950970 0.372508090 C29 C 0.493203840 0.212427610 0.815032190 N1 N 0.741922900 0.323087710 0.401087260 N2 N 0.261876090 0.378307400 0.401094550 N3 N 0.502591920 0.359581470 0.753369850 H1 H 0.506832310 0.427611360 0.517766410 H2 H 0.746081510 0.397749640 0.400633310 H3 H 0.383391730 0.448484350 0.457100900 H4 H 0.267279090 0.452826110 0.400638320 H5 H 0.356941140 0.080057360 0.459450430 H6 H 0.631107080 0.419990160 0.457083970 H7 H 0.484144240 0.073538940 0.521346730 H8 H 0.507601070 0.438820800 0.638879760 H9 H 0.610309160 0.050913560 0.459446910 H10 H 0.483977830 0.070176130 0.645361660 H11 H 0.507371540 0.434148960 0.752010130 H12 H 0.490992780 0.177325360 0.860583050 H13 H 0.142289500 0.204452630 0.350268960 H14 H 0.837667260 0.124464360 0.350300530 H15 H 0.162392320 0.387243390 0.352481850 H16 H 0.841108800 0.309170880 0.352505840 H17 H 0.502740080 0.360766430 0.850582420 O1 O 0.728593500 0.020761680 0.401212160 O2 O 0.483294680 0.058165740 0.762283200 O3 O 0.236549890 0.077360920 0.401213490 #END data_TH1_00007 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,-z _cell_length_a 16.9466 _cell_length_b 15.4758 _cell_length_c 20.7434 _cell_angle_alpha 68.0867 _cell_angle_beta 127.7387 _cell_angle_gamma 155.9569 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.729916190 0.563272170 0.333284020 C2 C -0.370086970 -0.490085350 -0.017360460 C3 C 0.895983880 0.466677710 0.561012060 C4 C 0.390999680 0.248008200 0.155550090 C5 C 0.121118640 -0.010723610 0.071680140 C6 C 1.388506490 0.795012250 0.703375280 C7 C 0.606761460 0.343388890 0.417132670 C8 C 0.939390680 0.422057260 0.637351920 C9 C -0.084759140 -0.216465850 0.070661490 C10 C 1.098052640 0.669763670 0.560126600 C11 C -0.205274200 -0.315196880 -0.093483770 C12 C -0.017668060 -0.160549040 0.154649760 C13 C 0.669485240 0.586644610 0.346141510 C14 C 1.054715950 0.710311020 0.487394300 C15 C 0.353145590 0.186491520 0.333283370 C16 C 0.245628390 0.091852900 0.236574170 C17 C 0.714062340 0.774217240 0.368135530 C18 C 0.450444910 0.296668930 0.236628740 C19 C 0.793822970 0.781274950 0.356951120 C20 C 0.811370560 0.548056790 0.417084040 C21 C 0.424693340 0.562022220 0.380006280 C22 C 0.649420970 0.304112460 0.488179940 C23 C 0.387194390 0.375413220 0.357067900 C24 C 0.464790830 0.381991650 0.346148420 C25 C 0.510489060 0.571519480 0.368268390 C26 C 0.762110950 0.965450210 0.390181170 C27 C 1.202779720 0.603492570 0.708404780 C28 C -0.412652140 -0.521802490 -0.099279350 C29 C 0.567868800 0.776222240 0.390952820 N1 N 1.340484780 0.829422320 0.631894060 N2 N 0.054501430 -0.066353550 -0.011071990 N3 N 0.835055800 0.966952090 0.379182560 H1 H 0.887859930 0.721215540 0.333285840 H2 H 1.484790460 0.974618140 0.631121160 H3 H 0.548387540 0.405388470 0.155584050 H4 H 0.202139770 0.081160550 -0.010178590 H5 H -0.180761120 -0.323237840 0.151534230 H6 H 1.211981290 0.867609340 0.487366940 H7 H 0.195446040 0.028784340 0.333284240 H8 H 0.951153450 0.938580110 0.356956390 H9 H 0.497981050 0.149553870 0.490890750 H10 H 0.231175050 0.222086180 0.357489090 H11 H 0.980676210 1.111804900 0.379066970 H12 H 0.514704360 0.780481230 0.399803310 H13 H -0.616014580 -0.716381550 -0.165524150 H14 H 1.246828490 0.581275260 0.765860420 H15 H -0.232984770 -0.334937340 -0.153575420 H16 H 1.585220830 0.931615160 0.755491880 H17 H 0.870645680 1.126081930 0.398208650 O1 O 0.765688960 0.246017120 0.639357700 O2 O 0.247658770 0.386983420 0.380345460 O3 O -0.552435190 -0.672155740 -0.019677820 #END data_TH1_00008 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 15.4764 _cell_length_b 6.9019 _cell_length_c 31.0256 _cell_angle_alpha 90.0 _cell_angle_beta 59.4766 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.164078950 0.441525690 0.583733820 C2 C -0.135788550 0.848830180 0.559067380 C3 C 0.129032170 0.734389980 0.714519140 C4 C 0.010099090 0.429281180 0.571920660 C5 C -0.061571820 0.533478770 0.566003180 C6 C 0.103594640 0.528682610 0.797506040 C7 C 0.152836960 0.733697820 0.631312050 C8 C 0.117419030 0.844829840 0.758310840 C9 C -0.060595810 0.737387800 0.565288020 C10 C 0.127316900 0.530493350 0.714656250 C11 C -0.204618100 0.533550840 0.555019330 C12 C 0.013018350 0.836257970 0.570573490 C13 C 0.262399650 0.524089340 0.541442810 C14 C 0.138416170 0.427253420 0.672919340 C15 C 0.167501730 0.818376400 0.582542680 C16 C 0.083025710 0.734801810 0.576354640 C17 C 0.428876490 0.517354490 0.469749280 C18 C 0.081214210 0.530048820 0.577004810 C19 C 0.343299540 0.418327780 0.506525460 C20 C 0.150982200 0.528946600 0.631932470 C21 C 0.521580300 0.827215540 0.430061550 C22 C 0.141996650 0.834218870 0.672080690 C23 C 0.347899030 0.825244510 0.504849270 C24 C 0.264314020 0.728839810 0.540772120 C25 C 0.431751670 0.721199770 0.468663170 C26 C 0.595565070 0.507241870 0.397971770 C27 C 0.104554840 0.724585580 0.799789140 C28 C -0.207848840 0.729520240 0.554010280 C29 C 0.603187500 0.702853940 0.394836170 N1 N 0.114543000 0.432650530 0.756474520 N2 N -0.134120600 0.436578350 0.560805170 N3 N 0.511512480 0.415350160 0.434093430 H1 H 0.162641030 0.283551570 0.584235440 H2 H 0.113340360 0.286756130 0.756491230 H3 H 0.008691670 0.271926720 0.572423940 H4 H -0.134681980 0.290673950 0.561330550 H5 H 0.011740910 0.993229630 0.569872690 H6 H 0.136988400 0.269899050 0.673402260 H7 H 0.168932070 0.976111850 0.582045840 H8 H 0.341845500 0.260974840 0.507037620 H9 H 0.142985660 0.991154450 0.673146440 H10 H 0.352470130 0.982024030 0.503001390 H11 H 0.509292120 0.269500140 0.434941340 H12 H 0.670706680 0.771266110 0.365820100 H13 H -0.264570640 0.802016130 0.549378930 H14 H 0.095696440 0.796324460 0.832791310 H15 H -0.257497310 0.442516610 0.551314560 H16 H 0.094127670 0.436962830 0.827940730 H17 H 0.655390570 0.412502770 0.372144870 O1 O 0.118681450 1.022612340 0.758919160 O2 O 0.525555650 1.004879970 0.428496690 O3 O -0.136205550 1.026639260 0.558363780 #END data_TH1_00009 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 15.4332 _cell_length_b 6.8993 _cell_length_c 31.0204 _cell_angle_alpha 90.0 _cell_angle_beta 59.5895 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.164989830 0.054758870 0.332939450 C2 C 0.116670840 -0.357319630 0.183481720 C3 C 0.431261970 -0.227730790 0.314238970 C4 C 0.139728760 0.064665090 0.256546420 C5 C 0.128202850 -0.040676660 0.220813800 C6 C 0.596355090 -0.015392720 0.301416530 C7 C 0.263688500 -0.233661800 0.326585310 C8 C 0.520541950 -0.334698170 0.308017850 C9 C 0.128767260 -0.244675440 0.220973560 C10 C 0.429525830 -0.023798490 0.313715600 C11 C 0.104828460 -0.042924000 0.149826740 C12 C 0.141025260 -0.342475570 0.257347210 C13 C 0.081371380 -0.030419930 0.381909660 C14 C 0.344455090 0.076131770 0.319656950 C15 C 0.166310090 -0.322232560 0.334038070 C16 C 0.152288840 -0.239901780 0.292249900 C17 C -0.061821380 -0.028091640 0.465063530 C18 C 0.151577940 -0.035071660 0.291676910 C19 C 0.010625590 0.073213800 0.422484640 C20 C 0.262917300 -0.028836280 0.325991010 C21 C -0.138011890 -0.340448220 0.510860030 C22 C 0.346782480 -0.330949890 0.320783030 C23 C 0.011272520 -0.333878860 0.424122200 C24 C 0.082041730 -0.235248300 0.382533880 C25 C -0.061989290 -0.232040220 0.466169070 C26 C -0.205214740 -0.022389940 0.548328540 C27 C 0.602886300 -0.211137710 0.301562620 C28 C 0.104686390 -0.239043170 0.147911530 C29 C -0.209554940 -0.218229820 0.551818330 N1 N 0.512775940 0.077384910 0.307266870 N2 N 0.116149650 0.055169990 0.184965620 N3 N -0.134004500 0.071738930 0.506499420 H1 H 0.164441010 0.212792140 0.332477350 H2 H 0.511369790 0.223298350 0.306905160 H3 H 0.139189600 0.222079000 0.256098470 H4 H 0.115774530 0.201140940 0.184919280 H5 H 0.141139320 -0.499546720 0.256463360 H6 H 0.343874740 0.233543740 0.319199030 H7 H 0.166866140 -0.480026800 0.334496750 H8 H 0.010103990 0.230626510 0.422013470 H9 H 0.350477610 -0.487819660 0.321014020 H10 H 0.009122080 -0.490800010 0.426151010 H11 H -0.133743010 0.217667220 0.505626910 H12 H -0.266810180 -0.288438010 0.585428260 H13 H 0.095571440 -0.312438390 0.119647800 H14 H 0.670055690 -0.280258390 0.296839920 H15 H 0.096012470 0.047353050 0.123730240 H16 H 0.656740790 0.078760750 0.296671790 H17 H -0.257704320 0.070778410 0.578360490 O1 O 0.523521350 -0.512454070 0.308353810 O2 O -0.139392150 -0.518240380 0.512557360 O3 O 0.116990850 -0.535224830 0.182991620 #END data_TH1_00010 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 +z,+x,+y 3 +y,+z,+x 4 -x,-y,-z 5 -z,-x,-y 6 -y,-z,-x _cell_length_a 26.9643 _cell_length_b 26.9643 _cell_length_c 26.9643 _cell_angle_alpha 119.2798 _cell_angle_beta 119.2798 _cell_angle_gamma 119.2798 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.534632910 0.532092890 0.201148760 C2 C 0.238665860 0.155017810 -0.312387130 C3 C 0.246590740 0.145028180 -0.024726200 C4 C 0.603581970 0.558808580 0.159909440 C5 C 0.526009150 0.461865400 0.030291330 C6 C 0.455793350 0.290332360 0.223503750 C7 C 0.244011900 0.205950920 -0.066663780 C8 C 0.137744240 0.003065720 -0.112729870 C9 C 0.322170420 0.258836140 -0.174262340 C10 C 0.450723160 0.348497640 0.179246020 C11 C 0.578637120 0.475265920 -0.019501240 C12 C 0.196387360 0.153492150 -0.248012980 C13 C 0.419223940 0.477044700 0.122716020 C14 C 0.552436960 0.481783760 0.261106790 C15 C 0.157315310 0.156711060 -0.176326840 C16 C 0.271837280 0.247862180 -0.121726510 C17 C 0.370078400 0.530151060 0.136760830 C18 C 0.476826240 0.451813060 0.083382310 C19 C 0.497644910 0.605201050 0.232240160 C20 C 0.449016740 0.409923520 0.138412430 C21 C 0.029667300 0.246541150 -0.169674500 C22 C 0.144980430 0.076080060 -0.146300420 C23 C 0.089920850 0.200122830 -0.175312240 C24 C 0.214201440 0.273107530 -0.082371540 C25 C 0.165637070 0.327386270 -0.067378180 C26 C 0.324232840 0.586682390 0.154205450 C27 C 0.259757640 0.093091650 0.028766330 C28 C 0.384271220 0.280535870 -0.217540140 C29 C 0.126416630 0.393461440 -0.041474770 N1 N 0.550321930 0.415911930 0.298515390 N2 N 0.649433270 0.565138920 0.102440960 N3 N 0.444165920 0.655034380 0.242599860 H1 H 0.692803740 0.689449670 0.359385270 H2 H 0.696381320 0.561559540 0.444422590 H3 H 0.761123110 0.715544560 0.317534960 H4 H 0.795236670 0.710398580 0.248856110 H5 H 0.040216890 -0.002615210 -0.406182760 H6 H 0.709986710 0.638535350 0.418713890 H7 H -0.000614860 -0.000410750 -0.334323530 H8 H 0.655200890 0.761930730 0.389855400 H9 H -0.012092010 -0.081374760 -0.302692880 H10 H -0.068109270 0.044829070 -0.332212080 H11 H 0.590497140 0.800065470 0.388653190 H12 H 0.035468850 0.343948040 -0.107063830 H13 H 0.332824800 0.213724010 -0.310098350 H14 H 0.189236910 -0.002421220 -0.026067610 H15 H 0.688960550 0.570844540 0.053594080 H16 H 0.548814900 0.359873800 0.330817470 H17 H 0.398723210 0.697954790 0.251765100 O1 O -0.040206200 -0.174870290 -0.290212870 O2 O -0.149010690 0.070217120 -0.347521830 O3 O 0.061384140 -0.021917450 -0.491188700 #END data_TH1_00011 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,-z _cell_length_a 23.2543 _cell_length_b 18.8977 _cell_length_c 6.8997 _cell_angle_alpha 55.245 _cell_angle_beta 41.7077 _cell_angle_gamma 45.5923 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.665896160 0.167030290 0.536470120 C2 C 1.022477960 0.120005800 0.087969510 C3 C 0.441993660 0.429519750 0.985648430 C4 C 0.843582230 0.143034460 0.098390020 C5 C 0.928967030 0.131799270 -0.002369470 C6 C 0.296586740 0.593330940 0.891795860 C7 C 0.586033120 0.263822730 0.879476870 C8 C 0.367107690 0.517497670 1.148081410 C9 C 0.932836990 0.131802880 0.191694690 C10 C 0.440029720 0.428362930 0.788497300 C11 C 1.094246480 0.109568380 -0.398530070 C12 C 0.850172650 0.143203780 0.488419300 C13 C 0.654224730 0.083604280 0.786447200 C14 C 0.511404550 0.344527310 0.635676580 C15 C 0.671165140 0.167301030 0.899623290 C16 C 0.766773060 0.154182460 0.587147630 C17 C 0.632190810 -0.058849350 1.070875800 C18 C 0.763856040 0.154041430 0.389968930 C19 C 0.641963250 0.013507140 0.827527090 C20 C 0.583219410 0.263622370 0.682126730 C21 C 0.624681150 -0.135514000 1.526498520 C22 C 0.516307300 0.345711150 1.028449640 C23 C 0.647535400 0.013024750 1.221230100 C24 C 0.657080210 0.083704650 0.983851110 C25 C 0.634908010 -0.059580510 1.269098170 C26 C 0.610058100 -0.201493370 1.352492480 C27 C 0.294290000 0.599251110 1.084288050 C28 C 1.102785710 0.108920720 -0.223572680 C29 C 0.612022970 -0.206353050 1.551206280 N1 N 0.366809760 0.510950460 0.746823360 N2 N 1.010421880 0.120588970 -0.294267720 N3 N 0.619744970 -0.130387060 1.118562110 H1 H 0.663685880 0.166921380 0.384234460 H2 H 0.365544000 0.509960670 0.605656050 H3 H 0.841348430 0.142933240 -0.053176180 H4 H 1.007488150 0.120613950 -0.432741950 H5 H 0.855484800 0.142902220 0.632203750 H6 H 0.509232150 0.344385530 0.484016260 H7 H 0.673369380 0.167417770 1.051622910 H8 H 0.639758190 0.013423550 0.675858340 H9 H 0.515787240 0.348933970 1.181688880 H10 H 0.649306990 0.010451240 1.377814560 H11 H 0.617821300 -0.129723300 0.976451210 H12 H 0.604150650 -0.263509640 1.734008660 H13 H 1.170089950 0.100062570 -0.312643790 H14 H 0.237769480 0.665472140 1.195548520 H15 H 1.153107160 0.101422000 -0.630428360 H16 H 0.243126420 0.653293020 0.841611520 H17 H 0.600725940 -0.253456760 1.367219620 O1 O 0.367584910 0.519955690 1.320840230 O2 O 0.626826430 -0.137379160 1.701858460 O3 O 1.027282670 0.119846500 0.253716400 #END data_TH1_00012 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 -x,-y,-z 4 +x,-y,1/2+z _cell_length_a 15.4749 _cell_length_b 6.906 _cell_length_c 31.2647 _cell_angle_alpha 90.0 _cell_angle_beta 60.2792 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.167256280 0.441846240 0.582574410 C2 C 0.518275550 0.829241410 0.430716890 C3 C -0.059217110 0.731094070 0.564132270 C4 C 0.344016760 0.419639310 0.506565550 C5 C 0.428012360 0.519070290 0.470209430 C6 C -0.202864270 0.523355410 0.554316780 C7 C 0.084850180 0.732577250 0.574966400 C8 C -0.135070970 0.840316030 0.557907720 C9 C 0.430110590 0.722802350 0.468878430 C10 C -0.059415240 0.527330400 0.565091970 C11 C 0.592332190 0.509873600 0.399496270 C12 C 0.347077560 0.826325730 0.504389240 C13 C 0.155443710 0.531051390 0.629896180 C14 C 0.012864690 0.425250820 0.571021900 C15 C 0.169261720 0.818474690 0.580914950 C16 C 0.265032120 0.729525140 0.539898640 C17 C 0.134447690 0.535739450 0.711317500 C18 C 0.263888570 0.524896020 0.540824090 C19 C 0.144579630 0.430965100 0.670369350 C20 C 0.083809600 0.527947310 0.575870140 C21 C 0.124783350 0.851581160 0.753884430 C22 C 0.014243080 0.831965350 0.569177610 C23 C 0.146633200 0.837703800 0.669019090 C24 C 0.156526390 0.735684850 0.629021300 C25 C 0.135405600 0.739534710 0.710920180 C26 C 0.113383560 0.537068280 0.792872250 C27 C -0.206858220 0.719067720 0.553081960 C28 C 0.599140720 0.705402800 0.396156340 C29 C 0.113688820 0.732965790 0.794867860 N1 N -0.131798810 0.428459860 0.560116250 N2 N 0.509825900 0.417583280 0.435207920 N3 N 0.123376720 0.439524810 0.752605980 H1 H 0.166414030 0.283965070 0.583268560 H2 H -0.131801060 0.282662820 0.560814230 H3 H 0.343145810 0.262379020 0.507269270 H4 H 0.508160830 0.271814370 0.436228050 H5 H 0.351012210 0.983029640 0.502361770 H6 H 0.012054970 0.267989440 0.571715360 H7 H 0.170099970 0.976116960 0.580219240 H8 H 0.143737100 0.273703220 0.671050150 H9 H 0.012363610 0.988768240 0.568288460 H10 H 0.147065580 0.994606630 0.669866840 H11 H 0.122710850 0.293699400 0.752810510 H12 H 0.105617550 0.805924520 0.827261470 H13 H 0.665432470 0.774137960 0.367472170 H14 H -0.264008730 0.789895680 0.548440150 H15 H 0.651632270 0.415520300 0.374165960 H16 H -0.255538270 0.430901290 0.550793010 H17 H 0.105228800 0.446546030 0.822948400 O1 O -0.136133780 1.017961960 0.556963920 O2 O 0.125403980 1.029302640 0.754256450 O3 O 0.521526830 1.006813860 0.428929580 #END data_TH1_00013 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,-z _cell_length_a 16.2282 _cell_length_b 6.9023 _cell_length_c 15.7987 _cell_angle_alpha 100.6969 _cell_angle_beta 59.2583 _cell_angle_gamma 108.9736 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.331746610 0.752695710 0.331890910 C2 C 0.377160850 1.056856900 -0.012179480 C3 C 0.071593480 0.938189410 0.557639060 C4 C 0.353807250 0.686686250 0.155610590 C5 C 0.364691900 0.766253340 0.073371190 C6 C -0.092746440 0.662720450 0.695424800 C7 C 0.236757530 1.006577660 0.416593960 C8 C -0.015538320 1.012737610 0.633420830 C9 C 0.365720930 0.971244630 0.074113180 C10 C 0.071703700 0.733325080 0.555019460 C11 C 0.385182640 0.716394860 -0.090344170 C12 C 0.355710820 1.096158050 0.158214210 C13 C 0.416305230 0.905269620 0.346264400 C14 C 0.154743470 0.664306980 0.482836070 C15 C 0.333404100 1.132107180 0.335127500 C16 C 0.345076190 1.018760240 0.238548630 C17 C 0.559936740 1.017010830 0.369576720 C18 C 0.344170140 0.812633240 0.236843860 C19 C 0.486457130 0.857048450 0.356841960 C20 C 0.235910050 0.800456210 0.414787410 C21 C 0.638841210 1.392950020 0.384852050 C22 C 0.155644900 1.073671110 0.487102280 C23 C 0.489028140 1.267373970 0.360461760 C24 C 0.417252900 1.111450310 0.348030620 C25 C 0.561718350 1.222970540 0.371469160 C26 C 0.703743220 1.125516900 0.392913310 C27 C -0.097645650 0.857549550 0.702038000 C28 C 0.386771990 0.911950400 -0.094405420 C29 C 0.709646330 1.326618500 0.395413630 N1 N -0.011120430 0.600351380 0.624529620 N2 N 0.374534360 0.643679230 -0.009487850 N3 N 0.631560900 0.973779180 0.380437820 H1 H 0.331047210 0.593645240 0.330535620 H2 H -0.010880000 0.453832700 0.622518650 H3 H 0.353103650 0.528267100 0.154292470 H4 H 0.373772180 0.497046010 -0.009855750 H5 H 0.356782690 1.253250740 0.156474350 H6 H 0.154079990 0.505894240 0.481457500 H7 H 0.334094430 1.290912320 0.336483310 H8 H 0.485735460 0.698605630 0.355495170 H9 H 0.153235140 1.230380660 0.491107820 H10 H 0.492426780 1.427456520 0.362255630 H11 H 0.630144360 0.826299800 0.379061910 H12 H 0.767640040 1.443099840 0.405404320 H13 H 0.395302950 0.964907530 -0.159446800 H14 H -0.163288210 0.902186880 0.758975690 H15 H 0.392229930 0.606569910 -0.150691100 H16 H -0.152986110 0.545346370 0.745724610 H17 H 0.755663700 1.073318520 0.400628200 O1 O -0.017079440 1.190749540 0.636913980 O2 O 0.641632740 1.573492680 0.386736440 O3 O 0.378205340 1.235154630 -0.012949380 #END data_TH1_00014 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 30.9074 _cell_length_b 6.8967 _cell_length_c 30.7022 _cell_angle_alpha 90.0 _cell_angle_beta 119.3002 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.165233980 0.705610000 0.083513870 C2 C 0.319013640 1.088556350 0.259553010 C3 C 0.186201270 0.987218050 -0.030258890 C4 C 0.241236810 0.680958700 0.172273520 C5 C 0.278083090 0.779331090 0.214394540 C6 C 0.195852620 0.774366690 -0.102220230 C7 C 0.174598120 0.993687220 0.042019870 C8 C 0.193327170 1.093890730 -0.068371770 C9 C 0.280328350 0.983226130 0.215342280 C10 C 0.184322970 0.783307940 -0.030252930 C11 C 0.348842310 0.767869980 0.296901250 C12 C 0.245237610 1.087985500 0.173599220 C13 C 0.117809480 0.799115710 0.077505260 C14 C 0.177543080 0.683659680 0.006063160 C15 C 0.168582660 1.082564980 0.084325280 C16 C 0.209250890 0.992219050 0.132455970 C17 C 0.035551200 0.811014890 0.066907470 C18 C 0.207407640 0.787413340 0.131988030 C19 C 0.076465680 0.702485270 0.072076190 C20 C 0.172776340 0.788881410 0.041603610 C21 C -0.006062270 1.131020490 0.061862300 C22 C 0.181215670 1.090700260 0.006544430 C23 C 0.079635530 1.109615760 0.072895850 C24 C 0.119601900 1.003928950 0.077942620 C25 C 0.036857280 1.015031200 0.067282320 C26 C -0.046856760 0.819561920 0.056277140 C27 C 0.197992260 0.970075050 -0.104325200 C28 C 0.353062230 0.963489930 0.300218200 C29 C -0.048003870 1.015882260 0.056326860 N1 N 0.189242220 0.681864920 -0.066517140 N2 N 0.312673170 0.676625630 0.255524280 N3 N -0.006599270 0.718332790 0.061371980 H1 H 0.163831770 0.547591760 0.083172950 H2 H 0.187886200 0.535968000 -0.066442880 H3 H 0.239827810 0.523562180 0.171917860 H4 H 0.310998830 0.530742110 0.254763930 H5 H 0.247969570 1.244782480 0.175493400 H6 H 0.176144170 0.526262770 0.005738230 H7 H 0.169985440 1.240343790 0.084664330 H8 H 0.075079710 0.545085740 0.071734810 H9 H 0.182822650 1.247545760 0.005520410 H10 H 0.079475310 1.266790670 0.073030490 H11 H -0.007453210 0.572342120 0.061113620 H12 H -0.080414840 1.091798870 0.052215010 H13 H 0.382089710 1.031379360 0.333466390 H14 H 0.203261510 1.038973790 -0.133034620 H15 H 0.373781230 0.672613550 0.326723700 H16 H 0.199242740 0.680026420 -0.128599320 H17 H -0.077651500 0.731587080 0.052210240 O1 O 0.195078660 1.271620230 -0.068996820 O2 O -0.005649240 1.308997520 0.062080910 O3 O 0.321598740 1.266249920 0.261093260 #END data_TH1_00015 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 31.3561 _cell_length_b 6.9035 _cell_length_c 31.1969 _cell_angle_alpha 90.0 _cell_angle_beta 121.2007 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.415882440 0.952065860 0.832217410 C2 C 0.241394480 1.343256610 0.808904210 C3 C 0.530450820 1.230696770 0.966820350 C4 C 0.327326590 0.931764370 0.818903840 C5 C 0.285594650 1.032103510 0.813377720 C6 C 0.601874070 1.016288130 1.048307020 C7 C 0.458160350 1.238902970 0.883044130 C8 C 0.568863030 1.336361580 1.012014510 C9 C 0.285191320 1.235863980 0.814693220 C10 C 0.529901790 1.026956840 0.964915570 C11 C 0.203307910 1.024676370 0.801113790 C12 C 0.327085980 1.338495040 0.821618320 C13 C 0.421976570 1.044157770 0.791173870 C14 C 0.493305730 0.928267090 0.921862340 C15 C 0.416074670 1.328726300 0.834793730 C16 C 0.367850040 1.240807240 0.827020400 C17 C 0.432327110 1.053758560 0.720133600 C18 C 0.367772590 1.036160210 0.825624030 C19 C 0.427011250 0.946477670 0.755553390 C20 C 0.458031300 1.034257820 0.881617420 C21 C 0.438073730 1.372278570 0.683932560 C22 C 0.493908380 1.334979920 0.925095330 C23 C 0.427274090 1.353277640 0.757949120 C24 C 0.422084450 1.248810230 0.792550340 C25 C 0.432493740 1.257601410 0.721089770 C26 C 0.442700830 1.060006200 0.648976730 C27 C 0.604501130 1.211782500 1.052568300 C28 C 0.200520590 1.220284590 0.802018990 C29 C 0.443164040 1.256092800 0.647822000 N1 N 0.565910350 0.924724230 1.006036090 N2 N 0.244316970 0.931494930 0.806569270 N3 N 0.437475870 0.960000140 0.683819600 H1 H 0.415802650 0.794171110 0.831139740 H2 H 0.565447480 0.778950750 1.004591230 H3 H 0.327263140 0.774490100 0.817834230 H4 H 0.244687550 0.785703750 0.805642910 H5 H 0.325614010 1.495245480 0.822462600 H6 H 0.493211600 0.770993540 0.920772060 H7 H 0.416155720 1.486381850 0.835873800 H8 H 0.426933600 0.789201360 0.754492400 H9 H 0.495350510 1.491669890 0.927740650 H10 H 0.427552650 1.510286400 0.757682250 H11 H 0.437347020 0.814135820 0.683205560 H12 H 0.447365960 1.331030350 0.619779380 H13 H 0.167553650 1.289735390 0.797598660 H14 H 0.633405540 1.279931760 1.086512160 H15 H 0.173323000 0.930958870 0.796032920 H16 H 0.628012470 0.921390660 1.078028380 H17 H 0.446431850 0.971265790 0.622465340 O1 O 0.569961730 1.513928150 1.014407930 O2 O 0.438325040 1.550083670 0.684154190 O3 O 0.240330900 1.520868100 0.809960140 #END data_TH1_00016 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,-z _cell_length_a 10.461 _cell_length_b 6.9041 _cell_length_c 21.0973 _cell_angle_alpha 103.467 _cell_angle_beta 64.2957 _cell_angle_gamma 79.0293 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.300734080 0.304160880 0.249985210 C2 C 0.805014330 -0.219373480 0.249964090 C3 C -0.066444560 0.245763320 0.436415170 C4 C 0.552284190 0.258536810 0.249969260 C5 C 0.673026070 0.126511310 0.249970450 C6 C -0.303199910 0.599906890 0.552953160 C7 C 0.168958950 0.097443870 0.318640320 C8 C -0.189298830 0.213847010 0.498892070 C9 C 0.678254820 -0.078710550 0.249968590 C10 C -0.068782140 0.449726420 0.435695330 C11 C 0.906985220 0.072650130 0.250003800 C12 C 0.561113450 -0.150684540 0.249973120 C13 C 0.302460870 0.165897010 0.181380240 C14 C 0.048306840 0.478132390 0.376157460 C15 C 0.307729380 -0.074495690 0.249990080 C16 C 0.443177610 -0.022044830 0.249975090 C17 C 0.302590360 0.078312240 0.064313520 C18 C 0.439300350 0.183706130 0.249971450 C19 C 0.300625260 0.225785990 0.123834600 C20 C 0.165237720 0.303127710 0.318600110 C21 C 0.308479610 -0.283960440 0.001130390 C22 C 0.054577560 0.070021340 0.376795050 C23 C 0.308183000 -0.183594310 0.123203410 C24 C 0.306261570 -0.039865560 0.181344480 C25 C 0.306378980 -0.127091680 0.063595180 C26 C 0.302626140 -0.005997830 -0.052910170 C27 C -0.307790490 0.408265390 0.557062400 C28 C 0.918833780 -0.126151560 0.250000730 C29 C 0.306266170 -0.205859200 -0.057016890 N1 N -0.188026170 0.622372660 0.494446890 N2 N 0.788448040 0.196924620 0.249984070 N3 N 0.300806850 0.133473410 0.005580230 H1 H 0.297798540 0.462895570 0.249986680 H2 H -0.189470470 0.768169190 0.493816470 H3 H 0.549313980 0.416661390 0.249973090 H4 H 0.784472480 0.343825740 0.249989720 H5 H 0.568438990 -0.309419480 0.249979790 H6 H 0.045430510 0.636214360 0.376135300 H7 H 0.310655020 -0.232984370 0.249994740 H8 H 0.297691100 0.383914700 0.123855740 H9 H 0.053057420 -0.084866890 0.379006520 H10 H 0.311088690 -0.342902750 0.120997190 H11 H 0.298094200 0.280532030 0.006209640 H12 H 0.307613200 -0.312485610 -0.104030530 H13 H 1.014014990 -0.220564340 0.250020070 H14 H -0.400468610 0.395690270 0.604095840 H15 H 0.990414990 0.144555670 0.250020660 H16 H -0.390177630 0.746049040 0.595619900 H17 H 0.300939860 0.054825460 -0.095561380 O1 O -0.189285440 0.037304250 0.500552620 O2 O 0.311736960 -0.463788830 -0.000508480 O3 O 0.811591690 -0.398771890 0.249986840 #END data_TH1_00017 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 53.6794 _cell_length_b 6.8965 _cell_length_c 30.9793 _cell_angle_alpha 90.0 _cell_angle_beta 150.022 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.166478660 1.037751210 0.249047010 C2 C 0.315655850 0.627866550 0.372762830 C3 C 0.182831540 0.743946050 0.395705560 C4 C 0.243330370 1.048840320 0.313841910 C5 C 0.278977240 0.944020800 0.343376210 C6 C 0.195254590 0.949336220 0.491098830 C7 C 0.171461880 0.745104070 0.301297580 C8 C 0.188232080 0.633182460 0.444728140 C9 C 0.278259710 0.739963030 0.341793600 C10 C 0.183921060 0.947987550 0.397081700 C11 C 0.350358830 0.942866490 0.403539050 C12 C 0.241413580 0.641574030 0.310280300 C13 C 0.117618290 0.956034280 0.158070890 C14 C 0.178756120 1.051534680 0.350340090 C15 C 0.164344650 0.660637870 0.245447400 C16 C 0.206593740 0.743637450 0.281431910 C17 C 0.035057340 0.964317180 0.004223090 C18 C 0.207729150 0.948533500 0.283366690 C19 C 0.077616250 1.062628160 0.083426010 C20 C 0.172619060 0.949998120 0.303224340 C21 C -0.011280460 0.655073190 -0.081811270 C22 C 0.176506650 0.644283200 0.346954690 C23 C 0.074863810 0.655436240 0.078703210 C24 C 0.116431710 0.751141620 0.156064640 C25 C 0.033395280 0.760339320 0.001328900 C26 C -0.047604760 0.975982390 -0.149806840 C27 C 0.194536250 0.753280580 0.492515060 C28 C 0.351749500 0.746722610 0.403769740 C29 C -0.051611830 0.780288180 -0.157077870 N1 N 0.190152350 1.045666350 0.445118580 N2 N 0.315289420 1.040446550 0.374443300 N3 N -0.005810150 1.067166970 -0.072024400 H1 H 0.167374760 1.195835400 0.250559760 H2 H 0.190920110 1.191664860 0.446010200 H3 H 0.244210540 1.206304610 0.315339980 H4 H 0.315734460 1.186458390 0.375521230 H5 H 0.241873580 0.484472500 0.309920710 H6 H 0.179646560 1.208998790 0.351828080 H7 H 0.163452570 0.502792450 0.243943610 H8 H 0.078519610 1.220090540 0.084956060 H9 H 0.175826190 0.487229590 0.347222550 H10 H 0.072415080 0.498576600 0.074300010 H11 H -0.004540010 1.213110320 -0.069802310 H12 H -0.085179070 0.712448260 -0.219549640 H13 H 0.379972330 0.673742080 0.427214210 H14 H 0.198672560 0.681305830 0.529534110 H15 H 0.376849020 1.033570360 0.426305320 H16 H 0.199898200 1.040951260 0.526182960 H17 H -0.077167190 1.071349900 -0.204980790 O1 O 0.187393990 0.455269360 0.444366510 O2 O -0.013457950 0.477306780 -0.085677320 O3 O 0.315662840 0.449918110 0.371933380 #END data_TH1_00018 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,1/2+y,1/2-z 4 1/2-x,-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,1/2-y,1/2+z 8 1/2+x,+y,1/2-z _cell_length_a 17.7455 _cell_length_b 13.8103 _cell_length_c 20.6633 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.750040830 0.218033500 0.474197230 C2 C 0.750027310 0.415392950 0.226460210 C3 C 0.563477900 0.363450480 0.566217750 C4 C 0.750036940 0.208757260 0.349012170 C5 C 0.750027550 0.259349620 0.289742240 C6 C 0.446852750 0.260025570 0.624432120 C7 C 0.681338660 0.363715490 0.507749480 C8 C 0.500956560 0.418328600 0.597050470 C9 C 0.750031400 0.361252960 0.288665890 C10 C 0.564196140 0.261538930 0.566215480 C11 C 0.749975840 0.256451590 0.173373040 C12 C 0.750037210 0.412163400 0.347659200 C13 C 0.818707400 0.261374580 0.508095080 C14 C 0.623776380 0.210244650 0.536841200 C15 C 0.750039870 0.406397450 0.473530780 C16 C 0.750043270 0.362906680 0.405552530 C17 C 0.935877770 0.261545960 0.566236350 C18 C 0.750044790 0.260564540 0.405953170 C19 C 0.876302930 0.210249960 0.536854450 C20 C 0.681376780 0.261373380 0.508090740 C21 C 0.999120090 0.418335490 0.597063860 C22 C 0.623142550 0.413658020 0.536445190 C23 C 0.876938910 0.413661210 0.536449400 C24 C 0.818745340 0.363717600 0.507752100 C25 C 0.936598870 0.363457130 0.566232280 C26 C 1.053205200 0.260034150 0.624477090 C27 C 0.442742560 0.357924060 0.626133540 C28 C 0.749980310 0.354301590 0.168945810 C29 C 1.057317590 0.357932490 0.626171590 N1 N 0.505400700 0.212328520 0.595550810 N2 N 0.750003730 0.209445200 0.231609720 N3 N 0.994662030 0.212335490 0.595588880 H1 H 0.750037700 0.139072110 0.474476400 H2 H 0.506030070 0.139408270 0.595493040 H3 H 0.750031470 0.130106110 0.349312050 H4 H 0.749996650 0.136532430 0.232494210 H5 H 0.750031830 0.490568220 0.345185220 H6 H 0.623796920 0.131593150 0.537107320 H7 H 0.750036840 0.485239440 0.473251690 H8 H 0.876280140 0.131598590 0.537127800 H9 H 0.620931100 0.492089000 0.537272940 H10 H 0.879148720 0.492092280 0.537273290 H11 H 0.994030540 0.139415220 0.595535290 H12 H 1.104373590 0.393548510 0.649408110 H13 H 0.749954360 0.389360780 0.122141930 H14 H 0.395675550 0.393537790 0.649355050 H15 H 0.749951370 0.209881640 0.131193150 H16 H 0.404153950 0.213959130 0.645770720 H17 H 1.095893200 0.213969170 0.645832600 O1 O 0.499296660 0.507181940 0.597545420 O2 O 1.000762270 0.507188910 0.597586530 O3 O 0.750006120 0.504226830 0.224505970 #END data_TH1_00019 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,-z _cell_length_a 27.3346 _cell_length_b 6.902 _cell_length_c 10.8753 _cell_angle_alpha 69.0084 _cell_angle_beta 96.0294 _cell_angle_gamma 48.1128 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.251173090 0.776048400 0.197159440 C2 C -0.001472550 1.053787280 0.195336510 C3 C 0.248651150 0.715495730 -0.184293090 C4 C 0.124715050 1.129324820 0.199676260 C5 C 0.064230310 1.189195090 0.199121450 C6 C 0.249922110 1.055412110 -0.416642390 C7 C 0.248886960 0.574667610 0.053793960 C8 C 0.247732570 0.683212090 -0.312319620 C9 C 0.062016730 0.993001070 0.195939950 C10 C 0.250137990 0.912774770 -0.179639730 C11 C -0.053409780 1.506530460 0.201184070 C12 C 0.121097060 0.735596990 0.193296630 C13 C 0.319540340 0.427688890 0.333298980 C14 C 0.251010360 0.941560330 -0.057667500 C15 C 0.248414960 0.409870220 0.191238710 C16 C 0.180173630 0.676811490 0.193827190 C17 C 0.437318610 -0.023404750 0.567920730 C18 C 0.181711670 0.875658130 0.197045380 C19 C 0.378183010 0.305506110 0.450237290 C20 C 0.250383380 0.773581050 0.057086790 C21 C 0.498595400 -0.571502010 0.689633320 C22 C 0.248040490 0.546853310 -0.065339750 C23 C 0.375843410 -0.092370630 0.445119200 C24 C 0.318080480 0.228586750 0.330159080 C25 C 0.436550170 -0.224291250 0.566162450 C26 C 0.555295180 -0.471872290 0.802909620 C27 C 0.248489460 0.869966420 -0.428021930 C28 C -0.058965860 1.327223980 0.198191190 C29 C 0.557996010 -0.678008420 0.808068290 N1 N 0.250733280 1.078450610 -0.296868420 N2 N 0.006000010 1.442374760 0.201681550 N3 N 0.497138360 -0.153908750 0.687179090 H1 H 0.252327310 0.929558180 0.199634300 H2 H 0.251798520 1.219468290 -0.293305640 H3 H 0.125885580 1.282179080 0.202136260 H4 H 0.007697270 1.582458090 0.203947250 H5 H 0.117725840 0.589071820 0.190861320 H6 H 0.252159890 1.094440060 -0.055154550 H7 H 0.247259050 0.256608990 0.188755230 H8 H 0.379318000 0.458475390 0.452662930 H9 H 0.246896060 0.396993840 -0.072271820 H10 H 0.376921390 -0.253355280 0.447079660 H11 H 0.497572930 -0.009726750 0.688205880 H12 H 0.604788450 -0.928306720 0.901175960 H13 H -0.106684230 1.384105420 0.197869850 H14 H 0.247871280 0.856769120 -0.524222960 H15 H -0.095549610 1.710489520 0.203353340 H16 H 0.250503600 1.195814490 -0.501452400 H17 H 0.598890120 -0.546571560 0.889837280 O1 O 0.246414130 0.512494560 -0.318464560 O2 O 0.498967730 -0.750610440 0.690129300 O3 O -0.004441680 0.885537570 0.192531790 #END data_TH1_00020 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 6.902 _cell_length_b 20.3879 _cell_length_c 21.5264 _cell_angle_alpha 90.0 _cell_angle_beta 124.8922 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.989157100 0.028057300 0.251120660 C2 C 0.574979660 0.277630010 0.244766680 C3 C 0.375138140 -0.067810150 0.062093150 C4 C 1.001410620 0.154990010 0.249875620 C5 C 0.895450590 0.214673690 0.248288500 C6 C 0.386283910 -0.126976660 -0.052565770 C7 C 0.575779580 -0.007600200 0.179848200 C8 C 0.156876250 -0.099978210 -0.001364830 C9 C 0.688295180 0.214997880 0.246445360 C10 C 0.583504870 -0.067035320 0.064649810 C11 C 0.895122640 0.332624020 0.246979750 C12 C 0.587943060 0.154830930 0.246198100 C13 C 1.021860020 -0.006061640 0.319712490 C14 C 0.789462730 -0.036396150 0.125104670 C15 C 0.606294880 0.027315630 0.247720460 C16 C 0.691110300 0.096532240 0.247742320 C17 C 1.227636130 -0.064029110 0.438087220 C18 C 0.899131260 0.096896130 0.249591170 C19 C 1.227094890 -0.034352750 0.378824130 C20 C 0.783860740 -0.007175820 0.181733120 C21 C 1.020207440 -0.095934220 0.499151870 C22 C 0.374931970 -0.037530270 0.120800690 C23 C 0.814768610 -0.035467340 0.375795890 C24 C 0.813908660 -0.006483680 0.317903920 C25 C 1.021764300 -0.064785790 0.436976650 C26 C 1.437110570 -0.122083450 0.556651220 C27 C 0.180284240 -0.129470840 -0.058439030 C28 C 0.696029710 0.336374510 0.245172530 C29 C 1.245361060 -0.124503650 0.559039320 N1 N 0.583167850 -0.096872540 0.006792730 N2 N 0.993772240 0.273960610 0.248509260 N3 N 1.431072150 -0.092926050 0.498365440 H1 H 1.149645230 0.028368390 0.252542460 H2 H 0.732456540 -0.096260300 0.008737430 H3 H 1.161265270 0.155277760 0.251289720 H4 H 1.141992380 0.273612730 0.249824980 H5 H 0.428455760 0.156748180 0.244753080 H6 H 0.949361400 -0.036074000 0.126544530 H7 H 0.446038760 0.027005330 0.246294640 H8 H 1.386918590 -0.034038270 0.380220530 H9 H 0.211742140 -0.038977140 0.117175860 H10 H 0.659240660 -0.036874290 0.376613150 H11 H 1.578175990 -0.092328320 0.499043390 H12 H 1.255750390 -0.147936270 0.605937670 H13 H 0.622266660 0.383541740 0.243988700 H14 H 0.027557140 -0.153654880 -0.106108420 H15 H 0.987506350 0.375719390 0.247319250 H16 H 0.407032420 -0.148602500 -0.094396750 H17 H 1.605837010 -0.143030960 0.600610550 O1 O -0.026557340 -0.101161760 -0.004626920 O2 O 0.842497820 -0.097118960 0.499207760 O3 O 0.394296630 0.278941980 0.243123840 #END data_TH1_00021 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 31.1462 _cell_length_b 6.9032 _cell_length_c 31.4231 _cell_angle_alpha 90.0 _cell_angle_beta 59.0513 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.082719620 0.561994280 0.835182510 C2 C 0.057998650 0.968731380 1.007899550 C3 C 0.216341140 0.842290630 0.720675220 C4 C 0.069389900 0.549497250 0.923569200 C5 C 0.063505460 0.653557620 0.964855020 C6 C 0.298454150 0.628788710 0.650585200 C7 C 0.132597100 0.849508850 0.792313090 C8 C 0.261167200 0.948516770 0.682242540 C9 C 0.064170360 0.857432950 0.964577900 C10 C 0.215086770 0.638474700 0.721899440 C11 C 0.051190000 0.653389890 1.046946610 C12 C 0.070806240 0.956407890 0.922453090 C13 C 0.041460230 0.649291630 0.828546030 C14 C 0.172377930 0.539249970 0.758508310 C15 C 0.084094130 0.938784850 0.833734990 C16 C 0.076557290 0.855085490 0.882123740 C17 C -0.029477530 0.650657800 0.817761820 C18 C 0.075813910 0.650365330 0.882883290 C19 C 0.006216860 0.547528500 0.823639430 C20 C 0.131823340 0.644792820 0.793123960 C21 C -0.066623000 0.964841400 0.810736850 C22 C 0.174312930 0.946108020 0.756553600 C23 C 0.007315350 0.954424300 0.822018670 C24 C 0.042183780 0.854012070 0.827755970 C25 C -0.029170930 0.854520450 0.816913370 C26 C -0.100521020 0.648657660 0.806965100 C27 C 0.302089650 0.824384610 0.647328450 C28 C 0.051468460 0.849320070 1.049074290 C29 C -0.102296730 0.844522830 0.805834290 N1 N 0.256504360 0.536701380 0.686543490 N2 N 0.056980330 0.556552650 1.006357820 N3 N -0.065425580 0.552733500 0.812724020 H1 H 0.082145710 0.404045130 0.835788550 H2 H 0.255524920 0.390872480 0.687488830 H3 H 0.068822120 0.392167530 0.924156870 H4 H 0.056519540 0.410672300 1.006474340 H5 H 0.071148970 1.113349690 0.923398520 H6 H 0.171789460 0.381922050 0.759126500 H7 H 0.084671170 1.096494960 0.833128530 H8 H 0.005657660 0.390199070 0.824241340 H9 H 0.176457210 1.102870190 0.754601010 H10 H 0.006550040 1.111331620 0.821209280 H11 H -0.065574940 0.406863080 0.813341170 H12 H -0.130524960 0.916177100 0.801221340 H13 H 0.046796350 0.921707880 1.081721600 H14 H 0.335792760 0.892953150 0.618446580 H15 H 0.046380780 0.562282530 1.077163880 H16 H 0.328457150 0.534217800 0.624989570 H17 H -0.126700750 0.556884690 0.803383500 O1 O 0.262993240 1.126159500 0.680560840 O2 O -0.066966810 1.142591080 0.809887380 O3 O 0.058486810 1.146507360 1.008368190 #END data_TH1_00022 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 15.4741 _cell_length_b 6.9093 _cell_length_c 35.6255 _cell_angle_alpha 90.0 _cell_angle_beta 42.1619 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.589756760 0.954444840 0.093725950 C2 C 0.966110640 1.354148540 0.064483840 C3 C 0.661078060 1.230994890 -0.035788700 C4 C 0.778353500 0.938618830 0.080461900 C5 C 0.868450130 1.040989320 0.073414550 C6 C 0.701811160 1.015570650 -0.113985350 C7 C 0.617858100 1.240380700 0.044719690 C8 C 0.685076420 1.335952730 -0.079277620 C9 C 0.871542730 1.244625650 0.071890410 C10 C 0.658806570 1.027412000 -0.033848220 C11 C 1.043901830 1.037713710 0.060969860 C12 C 0.783335590 1.345073410 0.077499240 C13 C 0.462743180 1.044733510 0.147301580 C14 C 0.635939560 0.929394060 0.007581880 C15 C 0.593487600 1.330828730 0.091044230 C16 C 0.695337360 1.245401220 0.084378380 C17 C 0.244493080 1.051364290 0.239775480 C18 C 0.693251080 1.040903080 0.085840270 C19 C 0.354449610 0.945668720 0.193486180 C20 C 0.615820580 1.035886270 0.046202160 C21 C 0.129795480 1.368051150 0.287457710 C22 C 0.640185790 1.335801560 0.004254690 C23 C 0.357294110 1.352153950 0.191092830 C24 C 0.464698560 1.249234730 0.145874870 C25 C 0.245169800 1.255039270 0.238893940 C26 C 0.025893580 1.054639830 0.332398980 C27 C 0.705243730 1.210879820 -0.118185540 C28 C 1.051986830 1.233323640 0.059143940 C29 C 0.020171540 1.250478450 0.334251290 N1 N 0.679403560 0.924663180 -0.073312290 N2 N 0.955394180 0.942531900 0.067870610 N3 N 0.134007980 0.956187870 0.286872130 H1 H 0.588197030 0.796666050 0.094847510 H2 H 0.677734240 0.779003190 -0.071844850 H3 H 0.776769670 0.781459310 0.081579630 H4 H 0.953013810 0.796825480 0.068970210 H5 H 0.788205580 1.501787060 0.076144370 H6 H 0.634377600 0.772236260 0.008715170 H7 H 0.595052330 1.488368540 0.089919810 H8 H 0.352925080 0.788508240 0.194588340 H9 H 0.642537480 1.492353950 0.001628560 H10 H 0.354723610 1.508991380 0.191721110 H11 H 0.133737680 0.810446560 0.287411820 H12 H -0.066793500 1.324170600 0.370884510 H13 H 1.123083590 1.304386510 0.053632980 H14 H 0.723212260 1.278505610 -0.150844610 H15 H 1.106844960 0.945573630 0.057085530 H16 H 0.716567790 0.920313550 -0.142498410 H17 H -0.054548730 0.964884730 0.366747090 O1 O 0.687465820 1.513372740 -0.081677690 O2 O 0.128462550 1.545683390 0.287491500 O3 O 0.970365600 1.531688200 0.063028440 #END data_TH1_00023 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 +z,+x,+y 3 +y,+z,+x 4 -x,-y,-z 5 -z,-x,-y 6 -y,-z,-x _cell_length_a 26.9679 _cell_length_b 26.9679 _cell_length_c 26.9679 _cell_angle_alpha 119.2807 _cell_angle_beta 119.2807 _cell_angle_gamma 119.2807 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.160722770 0.829720070 0.827687970 C2 C -0.337155770 0.549737460 0.414590570 C3 C -0.044738430 0.524607000 0.459825060 C4 C 0.127345950 0.906576680 0.836909230 C5 C 0.001476160 0.832832950 0.731326190 C6 C 0.216122000 0.722791780 0.618492210 C7 C -0.099509940 0.532977340 0.507971570 C8 C -0.125897890 0.410049560 0.324256850 C9 C -0.202964640 0.629221290 0.527483710 C10 C 0.159087540 0.728624970 0.663928520 C11 C -0.040998310 0.892817550 0.728428940 C12 C -0.280400100 0.499784540 0.430081410 C13 C 0.070561850 0.716456530 0.774446030 C14 C 0.234426030 0.835782110 0.791115780 C15 C -0.216626170 0.452737980 0.450988820 C16 C -0.157774400 0.571494370 0.532889700 C17 C 0.064542110 0.670838040 0.831155860 C18 C 0.047263050 0.776298670 0.737561700 C19 C 0.170188860 0.796520080 0.904731640 C20 C 0.105493490 0.737803520 0.712655520 C21 C -0.252617770 0.332609790 0.548395060 C22 C -0.172776120 0.428628500 0.384059450 C23 C -0.237335750 0.389177620 0.498250230 C24 C -0.134463500 0.511617480 0.569794290 C25 C -0.139651850 0.466600060 0.627700330 C26 C 0.061893170 0.628520260 0.891309480 C27 C 0.021897340 0.526548100 0.421013540 C28 C -0.238715670 0.698884510 0.532442080 C29 C -0.134425540 0.431002220 0.697530380 N1 N 0.284726570 0.822674610 0.738058770 N2 N 0.077259500 0.959856730 0.826772890 N3 N 0.160281110 0.746606700 0.958193040 H1 H 0.318906700 0.987750060 0.985597100 H2 H 0.430516480 0.968662770 0.884147650 H3 H 0.284918040 1.063976000 0.994198520 H4 H 0.223587320 1.105490170 0.972630620 H5 H -0.438378440 0.343892420 0.273117880 H6 H 0.391978170 0.993193760 0.948414930 H7 H -0.374569470 0.294948110 0.293315700 H8 H 0.327754780 0.953934860 1.062011580 H9 H -0.328875610 0.271489850 0.226296930 H10 H -0.394561640 0.231353430 0.342476590 H11 H 0.306393490 0.892788880 1.103714940 H12 H -0.208049500 0.341533450 0.649217300 H13 H -0.328313520 0.650453070 0.458840060 H14 H -0.027787380 0.451718580 0.330352820 H15 H 0.034729930 1.005736270 0.818396170 H16 H 0.328054720 0.811765120 0.692982910 H17 H 0.152111200 0.704212800 1.004218720 O1 O -0.303139580 0.232104120 0.145877350 O2 O -0.430688020 0.154138120 0.371503240 O3 O -0.515791650 0.372716470 0.236804870 #END data_TH1_00024 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 15.4223 _cell_length_b 6.8976 _cell_length_c 30.9802 _cell_angle_alpha 90.0 _cell_angle_beta 119.2708 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.831029230 0.760518410 0.333046230 C2 C 0.481827040 0.364902730 0.182552220 C3 C 1.058035400 0.475504320 0.313167460 C4 C 0.653962070 0.778838180 0.257392380 C5 C 0.570439090 0.677432280 0.221372770 C6 C 1.199833040 0.686386820 0.301856300 C7 C 0.914666280 0.471110510 0.325192510 C8 C 1.134136870 0.367685950 0.306480300 C9 C 0.569484230 0.473417140 0.220357370 C10 C 1.057093150 0.679510770 0.313821030 C11 C 0.405898180 0.683001990 0.151006760 C12 C 0.653184780 0.371611620 0.255843500 C13 C 0.843843730 0.671634430 0.380986000 C14 C 0.984588540 0.780250560 0.320194860 C15 C 0.831139370 0.383408080 0.331965990 C16 C 0.734770370 0.470340900 0.291024670 C17 C 0.865720790 0.667684390 0.463234820 C18 C 0.734764530 0.675233020 0.291635310 C19 C 0.854565740 0.772214450 0.421708460 C20 C 0.914557640 0.676001270 0.325781930 C21 C 0.877620600 0.351840140 0.506730270 C22 C 0.985491040 0.373031590 0.318969650 C23 C 0.854801540 0.364959360 0.420988210 C24 C 0.843910790 0.466739400 0.380426100 C25 C 0.865912900 0.463632910 0.463155970 C26 C 0.887648260 0.667099350 0.545612970 C27 C 1.204902290 0.490525810 0.300881000 C28 C 0.400182070 0.487094970 0.147980250 C29 C 0.888473400 0.470977300 0.547938650 N1 N 1.128577210 0.779958670 0.308100310 N2 N 0.487970600 0.777226030 0.186396210 N3 N 0.876680110 0.764395650 0.504786850 H1 H 0.830984600 0.918601610 0.333497530 H2 H 1.127764150 0.925926600 0.308580410 H3 H 0.653949640 0.936300400 0.257854130 H4 H 0.488817720 0.923201090 0.187190140 H5 H 0.650127140 0.214638560 0.254063830 H6 H 0.984515010 0.937712580 0.320646660 H7 H 0.831186610 0.225564120 0.331512690 H8 H 0.854524730 0.929677610 0.422147220 H9 H 0.988238360 0.216082890 0.318299320 H10 H 0.855266630 0.207869950 0.422092720 H11 H 0.876522270 0.910403700 0.504762690 H12 H 0.897297770 0.398224410 0.580773860 H13 H 0.334208440 0.416812400 0.119546670 H14 H 1.262175170 0.420768770 0.295873450 H15 H 0.346006420 0.776152120 0.125662750 H16 H 1.251737780 0.780012810 0.297759740 H17 H 0.895605950 0.758008790 0.575848730 O1 O 1.136187810 0.189853250 0.305793020 O2 O 0.878010280 0.173902390 0.507387040 O3 O 0.479570700 0.187051990 0.181042940 #END data_TH1_00025 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,-z _cell_length_a 26.4758 _cell_length_b 26.0234 _cell_length_c 17.1383 _cell_angle_alpha 60.549 _cell_angle_beta 91.1853 _cell_angle_gamma 150.9317 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.784446990 0.007976710 0.527662640 C2 C 0.723588590 0.021720030 0.196155630 C3 C 2.084090130 1.495348990 -0.513709880 C4 C 0.526477120 -0.214013930 0.585032640 C5 C 0.518978910 -0.203603920 0.498734950 C6 C 2.492795710 2.018152690 -0.764013790 C7 C 1.454440750 0.748647920 -0.045788300 C8 C 2.532428670 2.006697930 -0.875373490 C9 C 0.729312380 0.008638770 0.288854670 C10 C 1.868505120 1.277345340 -0.300722400 C11 C 0.291320350 -0.397672290 0.540070570 C12 C 0.947866530 0.210965320 0.165825600 C13 C 0.637186840 -0.226408930 0.690419740 C14 C 1.443361590 0.792168990 0.041857780 C15 C 1.175797420 0.402483650 0.139272780 C16 C 0.955539030 0.201151610 0.249775720 C17 C 0.232684700 -0.780826070 1.120266800 C18 C 0.742979100 -0.013135570 0.460788260 C19 C 0.331957860 -0.606186620 1.007300210 C20 C 1.241606670 0.534062150 0.165382170 C21 C 0.339911430 -0.751890650 1.029182860 C22 C 1.869381250 1.222223000 -0.380080800 C23 C 0.752367100 -0.183183340 0.590223470 C24 C 0.849684920 -0.012245020 0.479538590 C25 C 0.441921890 -0.570803950 0.912784920 C26 C -0.175827480 -1.339486930 1.554156360 C27 C 2.718184290 2.249260840 -0.982209690 C28 C 0.486814460 -0.199366590 0.339578370 C29 C 0.013357660 -1.153923640 1.367399460 N1 N 2.080633210 1.547044710 -0.432951790 N2 N 0.304241870 -0.402325460 0.619356830 N3 N -0.072655700 -1.162207000 1.437561980 H1 H 0.620409650 -0.157379750 0.690460640 H2 H 1.925761630 1.390327550 -0.280095430 H3 H 0.363136180 -0.378672430 0.747175360 H4 H 0.153983330 -0.553978150 0.769476660 H5 H 1.106597060 0.371649180 0.004813860 H6 H 1.279841150 0.627311170 0.204110960 H7 H 1.339613090 0.567623560 -0.023302430 H8 H 0.168642150 -0.770792550 1.169385250 H9 H 2.044170230 1.400519800 -0.550589530 H10 H 0.907689700 -0.029375710 0.436619050 H11 H -0.221970020 -1.311935390 1.585596660 H12 H -0.075214710 -1.302110530 1.466729140 H13 H 0.470777740 -0.201317590 0.281453140 H14 H 3.043840240 2.622259360 -1.242721000 H15 H 0.113948490 -0.563578400 0.648936910 H16 H 2.625386210 2.192380550 -0.838745310 H17 H -0.419012990 -1.638065730 1.805866840 O1 O 2.725879540 2.203289880 -1.065172890 O2 O 0.518881960 -0.573539210 0.851999280 O3 O 0.905117320 0.205234140 0.013409790 #END data_TH1_00026 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 17.8795 _cell_length_b 6.9071 _cell_length_c 24.418 _cell_angle_alpha 90.0 _cell_angle_beta 57.8161 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.275397530 0.539884320 0.207054920 C2 C 0.204699040 0.121683620 0.435866160 C3 C 0.089409130 0.257751590 0.172088500 C4 C 0.238921460 0.546399840 0.324893530 C5 C 0.222023470 0.439602510 0.379568700 C6 C -0.028001230 0.469801680 0.153535590 C7 C 0.207447360 0.251837200 0.192618230 C8 C 0.027121310 0.150920410 0.160250490 C9 C 0.222420180 0.235852590 0.378505720 C10 C 0.089526020 0.461415730 0.173954480 C11 C 0.188100670 0.434218220 0.489006390 C12 C 0.239936170 0.139777200 0.322026330 C13 C 0.364231680 0.456659930 0.154266470 C14 C 0.148892990 0.561219140 0.185207690 C15 C 0.276506390 0.163388350 0.203848910 C16 C 0.256439220 0.243773180 0.268618700 C17 C 0.515391610 0.462130120 0.065410200 C18 C 0.255849120 0.448335150 0.270324070 C19 C 0.438232750 0.561703340 0.111461790 C20 C 0.206881890 0.456393470 0.194368720 C21 C 0.597903180 0.151881540 0.014782700 C22 C 0.149459560 0.154672700 0.181626100 C23 C 0.440251580 0.155162750 0.107517980 C24 C 0.364883770 0.252101780 0.152495370 C25 C 0.516922030 0.258468900 0.063129900 C26 C 0.666748790 0.470973900 -0.023551190 C27 C -0.031538120 0.274313870 0.151144790 C28 C 0.187495510 0.238246780 0.491174840 C29 C 0.672631050 0.275501800 -0.028336350 N1 N 0.030351260 0.562461590 0.164553710 N2 N 0.204744150 0.533750050 0.435223920 N3 N 0.590940460 0.563407520 0.021662020 H1 H 0.274928590 0.697709850 0.208400080 H2 H 0.030550830 0.708183210 0.165907930 H3 H 0.238458010 0.703607380 0.326213630 H4 H 0.204488610 0.679545970 0.435878290 H5 H 0.239753190 -0.017146830 0.322757650 H6 H 0.148449530 0.718424170 0.186551900 H7 H 0.276967460 0.005801440 0.202507910 H8 H 0.437741750 0.718908720 0.112811850 H9 H 0.147709360 -0.001990860 0.179898080 H10 H 0.443565980 -0.001492720 0.104502640 H11 H 0.589696610 0.709127120 0.023380460 H12 H 0.733550510 0.206649240 -0.064638190 H13 H 0.174096530 0.163688550 0.534455300 H14 H -0.078465820 0.205280480 0.142339360 H15 H 0.175483170 0.523234080 0.529601680 H16 H -0.071036980 0.563828050 0.146886200 H17 H 0.721551140 0.565165850 -0.055147950 O1 O 0.025978410 -0.026602380 0.158462100 O2 O 0.600551730 -0.025632290 0.012004130 O3 O 0.204721290 -0.056032290 0.435901450 #END data_TH1_00027 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 41.1291 _cell_length_b 6.9023 _cell_length_c 20.6322 _cell_angle_alpha 90.0 _cell_angle_beta 120.6355 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.374463440 0.557066530 0.846737850 C2 C 0.375340860 0.153675880 0.601059110 C3 C 0.468795410 0.275578560 1.035666190 C4 C 0.374351380 0.571294920 0.721186770 C5 C 0.374581530 0.468033960 0.662455910 C6 C 0.526777470 0.488397990 1.151957380 C7 C 0.409669410 0.269083640 0.917163130 C8 C 0.500439360 0.168950880 1.099054040 C9 C 0.375096910 0.264135720 0.662688550 C10 C 0.467917370 0.479431750 1.033985550 C11 C 0.374530570 0.469809020 0.545844670 C12 C 0.375384240 0.164327640 0.722452010 C13 C 0.340271970 0.469236500 0.846350340 C14 C 0.437767100 0.579038650 0.973600530 C15 C 0.375420840 0.180215400 0.848497780 C16 C 0.375161800 0.264869170 0.779822450 C17 C 0.281553950 0.466984580 0.845038040 C18 C 0.374641130 0.469621710 0.778904370 C19 C 0.311148760 0.570580720 0.845225590 C20 C 0.409130380 0.473832830 0.916166930 C21 C 0.250657140 0.152272530 0.845793750 C22 C 0.439118430 0.172111190 0.976147110 C23 C 0.311863400 0.163614730 0.847117490 C24 C 0.340772870 0.264482860 0.847306160 C25 C 0.281710310 0.263083750 0.845980560 C26 C 0.222748690 0.468098120 0.843723890 C27 C 0.529336790 0.292745270 1.157013350 C28 C 0.375023230 0.273903710 0.542667250 C29 C 0.221185130 0.272170390 0.844592440 N1 N 0.497163330 0.580860090 1.092637490 N2 N 0.374308810 0.565859800 0.603577060 N3 N 0.251844760 0.564480240 0.843927920 H1 H 0.374063870 0.715041060 0.846001690 H2 H 0.496477150 0.726716350 1.091319990 H3 H 0.373954570 0.728649630 0.720476550 H4 H 0.373942280 0.711754950 0.603527360 H5 H 0.375784070 0.007390950 0.720986170 H6 H 0.437357230 0.736392000 0.972843260 H7 H 0.375822890 0.022479940 0.849235590 H8 H 0.310760620 0.727935530 0.844497580 H9 H 0.440626320 0.015310110 0.979111480 H10 H 0.311154420 0.006665430 0.847830150 H11 H 0.251790770 0.710378840 0.843255650 H12 H 0.197784380 0.200148810 0.844410030 H13 H 0.375189420 0.202148990 0.496235440 H14 H 0.553129870 0.223876420 1.204669430 H15 H 0.374283640 0.561515860 0.502993440 H16 H 0.547964200 0.582721730 1.194453450 H17 H 0.201121950 0.559563090 0.842824970 O1 O 0.501723470 -0.008730420 1.101538840 O2 O 0.250285580 -0.025518420 0.846627500 O3 O 0.375801900 -0.024106010 0.600256450 #END data_TH1_00028 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,-z _cell_length_a 18.9556 _cell_length_b 6.9005 _cell_length_c 30.6183 _cell_angle_alpha 118.9456 _cell_angle_beta 153.627 _cell_angle_gamma 54.9881 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.999214290 0.811604410 0.166601660 C2 C 0.747195290 0.940138480 -0.137202090 C3 C 0.707679000 1.500970100 0.132982380 C4 C 0.870434530 0.661519450 0.013466200 C5 C 0.810171820 0.698938540 -0.059233980 C6 C 0.523580180 1.549290340 0.113485390 C7 C 0.892726740 1.246858190 0.153492040 C8 C 0.610054610 1.744109490 0.121687900 C9 C 0.810417160 0.898820500 -0.060901840 C10 C 0.707826920 1.298753460 0.133894530 C11 C 0.690436520 0.570795140 -0.201642690 C12 C 0.871726300 1.061347370 0.011104520 C13 C 1.177436540 0.820298770 0.261552530 C14 C 0.800880330 1.069037400 0.144664020 C15 C 1.001010740 1.182483860 0.165131250 C16 C 0.930584970 1.025119250 0.082113160 C17 C 1.480883650 0.689897420 0.424195750 C18 C 0.929650630 0.823651500 0.082960030 C19 C 1.326106750 0.655370760 0.341898270 C20 C 0.891807460 1.045268040 0.154294820 C21 C 1.646164740 0.928041600 0.510759770 C22 C 0.801836880 1.470925850 0.142977980 C23 C 1.329694940 1.055165290 0.341192860 C24 C 1.178512210 1.021764370 0.260807040 C25 C 1.483722810 0.889748720 0.424399970 C26 C 1.784737510 0.556023110 0.587089220 C27 C 0.518070820 1.750936130 0.112017060 C28 C 0.687186100 0.759152470 -0.207395810 C29 C 1.796322650 0.744190980 0.592034090 N1 N 0.615040700 1.328880510 0.124039370 N2 N 0.749723100 0.539331920 -0.130204710 N3 N 1.632661070 0.527422450 0.506188970 H1 H 0.998453690 0.656138840 0.167215060 H2 H 0.615328930 1.183941220 0.124713490 H3 H 0.869694410 0.506691500 0.014102020 H4 H 0.749656100 0.396442000 -0.128874800 H5 H 0.870206340 1.213418300 0.007801060 H6 H 0.800159650 0.914130630 0.145278870 H7 H 1.001757050 1.337724050 0.164513540 H8 H 1.325303370 0.500542830 0.342488110 H9 H 0.799122100 1.630138360 0.141991200 H10 H 1.336171680 1.207130990 0.343654280 H11 H 1.630331280 0.384553050 0.505883520 H12 H 1.918540330 0.761824980 0.657090170 H13 H 0.639495230 0.779080920 -0.264802660 H14 H 0.444513020 1.922742900 0.103546640 H15 H 0.646424500 0.434562040 -0.253107370 H16 H 0.456095650 1.550830940 0.106406420 H17 H 1.894860580 0.417702990 0.646716270 O1 O 0.608282360 1.922627950 0.120688500 O2 O 1.651288740 1.101179930 0.512373140 O3 O 0.746314050 1.113355530 -0.139918230 #END data_TH1_00029 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 30.9346 _cell_length_b 6.9009 _cell_length_c 31.1754 _cell_angle_alpha 90.0 _cell_angle_beta 119.1252 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.083917140 0.536256330 0.916849560 C2 C -0.069824670 0.161011560 0.942332570 C3 C 0.066618390 0.232404330 0.788502180 C4 C 0.007018020 0.564692620 0.928891140 C5 C -0.029790800 0.468165460 0.935009770 C6 C 0.057632960 0.431138710 0.706709640 C7 C 0.076675450 0.240088340 0.870325410 C8 C 0.060773480 0.118283420 0.745537880 C9 C -0.031187390 0.264403520 0.935899130 C10 C 0.067633760 0.436289900 0.788183770 C11 C -0.101334620 0.483145580 0.946216250 C12 C 0.004716500 0.157906590 0.930584590 C13 C 0.131247850 0.448978770 0.958274800 C14 C 0.073201390 0.543036740 0.829133880 C15 C 0.082145920 0.159506410 0.918360230 C16 C 0.040668000 0.251870490 0.924607280 C17 C 0.212728450 0.447625570 1.028365740 C18 C 0.041654450 0.456563730 0.923783420 C19 C 0.171780520 0.550737390 0.992317530 C20 C 0.077639650 0.444787310 0.869530930 C21 C 0.255234420 0.133482800 1.067454300 C22 C 0.071240670 0.136141340 0.830325010 C23 C 0.170309910 0.143885730 0.994330080 C24 C 0.130312260 0.244280400 0.959118570 C25 C 0.212271020 0.243785210 1.029614880 C26 C 0.294343670 0.449636360 1.098535640 C27 C 0.056367220 0.235043160 0.704640870 C28 C -0.104761820 0.287756380 0.947399170 C29 C 0.296283290 0.253792780 1.101781050 N1 N 0.063074750 0.530619250 0.746972610 N2 N -0.065179760 0.572581470 0.940237110 N3 N 0.254075970 0.545544630 1.063133950 H1 H 0.084658120 0.694188250 0.916214040 H2 H 0.063811810 0.676512410 0.746824800 H3 H 0.007768570 0.722002240 0.928254470 H4 H -0.064111870 0.718365870 0.939586900 H5 H 0.002626830 0.001261010 0.931422750 H6 H 0.073941370 0.700350510 0.828517290 H7 H 0.081403450 0.001813160 0.918990870 H8 H 0.172508020 0.708049020 0.991672240 H9 H 0.070319620 -0.020884540 0.829418260 H10 H 0.171112280 -0.013005000 0.996280760 H11 H 0.254323450 0.691398990 1.062170970 H12 H 0.328679700 0.182149810 1.130213810 H13 H -0.133800640 0.221317340 0.952181330 H14 H 0.052014520 0.160531360 0.672251940 H15 H -0.126940140 0.579632230 0.949924870 H16 H 0.054417940 0.520301650 0.676698330 H17 H 0.324468850 0.541402820 1.123700420 O1 O 0.059787820 -0.059548190 0.745099810 O2 O 0.255554720 -0.044250320 1.069147370 O3 O -0.071676330 -0.016537770 0.943190330 #END data_TH1_00030 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,1/2+y,1/2-z 4 1/2-x,-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,1/2-y,1/2+z 8 1/2+x,+y,1/2-z _cell_length_a 13.8066 _cell_length_b 20.2614 _cell_length_c 17.6515 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.978043280 0.528301460 0.750024330 C2 C 0.778057930 0.780010960 0.750012340 C3 C 0.833547850 0.433770340 0.562464520 C4 C 0.986019970 0.656010440 0.750021640 C5 C 0.934798540 0.716214770 0.750012560 C6 C 0.937604790 0.374893760 0.445216920 C7 C 0.832674040 0.493394700 0.680954710 C8 C 0.778976950 0.402067250 0.499609090 C9 C 0.832858420 0.716829530 0.750016060 C10 C 0.935484950 0.434255600 0.563186980 C11 C 0.936487110 0.834903020 0.749961700 C12 C 0.782548710 0.656426290 0.750021160 C13 C 0.935043450 0.493526160 0.819056800 C14 C 0.986486280 0.464454410 0.623085580 C15 C 0.789625110 0.528088470 0.750022650 C16 C 0.832419860 0.597619500 0.750026890 C17 C 0.935476010 0.434231370 0.936851800 C18 C 0.934791860 0.597695910 0.750028790 C19 C 0.986479660 0.464438880 0.876959560 C20 C 0.935045390 0.493531670 0.680993410 C21 C 0.778967340 0.402049640 1.000430690 C22 C 0.783017730 0.463894300 0.622447620 C23 C 0.783013130 0.463888000 0.877598180 C24 C 0.832671170 0.493390940 0.819094550 C25 C 0.833539190 0.433752550 0.937576370 C26 C 0.937593190 0.374843090 1.054804710 C27 C 0.839699440 0.372694740 0.441084410 C28 C 0.838566510 0.838954240 0.749965870 C29 C 0.839687870 0.372651070 1.058938670 N1 N 0.985013110 0.404572790 0.504077720 N2 N 0.984110930 0.775735400 0.749989350 N3 N 0.985003730 0.404530100 0.995949620 H1 H 1.057027370 0.528390960 0.750021480 H2 H 1.057951070 0.404977260 0.504710730 H3 H 1.064693990 0.656077350 0.750016430 H4 H 1.057051200 0.775178920 0.749982510 H5 H 0.704098490 0.658577720 0.750015470 H6 H 1.065160280 0.464555720 0.623106530 H7 H 0.710760440 0.527999470 0.750019320 H8 H 1.065153610 0.464532830 0.876936950 H9 H 0.704575690 0.462678500 0.620224070 H10 H 0.704570920 0.462676100 0.879819470 H11 H 1.057941740 0.404930310 0.995315050 H12 H 0.804304290 0.348785070 1.106245400 H13 H 0.803011780 0.886519170 0.749940090 H14 H 0.804318520 0.348844810 0.393765900 H15 H 0.982630090 0.878139170 0.749937660 H16 H 0.983904960 0.353351080 0.402290260 H17 H 0.983891580 0.353282490 1.097720480 O1 O 0.690106470 0.401141430 0.497940000 O2 O 0.690097040 0.401095520 1.002081300 O3 O 0.689181420 0.781582950 0.749990730 #END data_TH1_00031 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 20.271 _cell_length_b 6.9037 _cell_length_c 35.3996 _cell_angle_alpha 90.0 _cell_angle_beta 89.5681 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.222513020 0.305316450 0.125381800 C2 C -0.030247260 -0.088153960 0.124697860 C3 C 0.317278540 0.018735360 0.031261860 C4 C 0.094915480 0.324532380 0.125461710 C5 C 0.034439890 0.223645520 0.125281850 C6 C 0.377446600 0.228298280 -0.026819150 C7 C 0.256963270 0.015492750 0.090363670 C8 C 0.349023980 -0.089597510 -0.000303700 C9 C 0.033225040 0.019813890 0.124887760 C10 C 0.317389540 0.222570560 0.032018360 C11 C -0.084178220 0.230057840 0.125309760 C12 C 0.093301460 -0.082333710 0.124671060 C13 C 0.256600490 0.216682390 0.159622120 C14 C 0.287144470 0.323802330 0.062095110 C15 C 0.221616210 -0.071464360 0.124648810 C16 C 0.152372270 0.015888860 0.124844550 C17 C 0.315156270 0.213029460 0.218335570 C18 C 0.152898830 0.220601660 0.125243290 C19 C 0.285626220 0.317318890 0.188682070 C20 C 0.257429070 0.220204840 0.090780770 C21 C 0.346015890 -0.102380300 0.249416600 C22 C 0.286509800 -0.083067030 0.060986250 C23 C 0.284974630 -0.089578740 0.188209740 C24 C 0.256132480 0.011966500 0.159243130 C25 C 0.315030090 0.009158100 0.218300600 C26 C 0.373814460 0.212738850 0.277134260 C27 C 0.379092850 0.032568360 -0.029260980 C28 C -0.088804150 0.034351770 0.124932970 C29 C 0.375403780 0.016798480 0.278814280 N1 N 0.347706170 0.322358380 0.002725980 N2 N -0.024760140 0.323776680 0.125485300 N3 N 0.344777220 0.309803470 0.247983740 H1 H 0.222888780 0.463261490 0.125687310 H2 H 0.347727650 0.468204910 0.003325150 H3 H 0.095311990 0.481856820 0.125764810 H4 H -0.023774310 0.469619580 0.125765080 H5 H 0.090689110 -0.239153630 0.124364270 H6 H 0.287506440 0.481126980 0.062411270 H7 H 0.221240700 -0.229170390 0.124340700 H8 H 0.285995810 0.474644330 0.188976490 H9 H 0.287276440 -0.239900160 0.059572270 H10 H 0.285710500 -0.246525370 0.189012060 H11 H 0.344810630 0.455682330 0.247950870 H12 H 0.398763540 -0.055772990 0.302255550 H13 H -0.136554330 -0.035529480 0.124800680 H14 H 0.403008240 -0.037585910 -0.053001840 H15 H -0.127120660 0.323434900 0.125494070 H16 H 0.399510440 0.321426850 -0.048051890 H17 H 0.395377600 0.303675760 0.298704370 O1 O 0.349436000 -0.267290880 -0.001481600 O2 O 0.346436140 -0.280158610 0.249893940 O3 O -0.032341760 -0.265837480 0.124342380 #END data_TH1_00032 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,-z _cell_length_a 6.902 _cell_length_b 17.6627 _cell_length_c 18.6439 _cell_angle_alpha 90.0 _cell_angle_beta 146.3928 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.661536930 0.616315680 0.554358840 C2 C 2.171852490 0.616300600 1.051491350 C3 C 0.540847110 0.428868140 0.370894770 C4 C 1.205282520 0.616315630 0.804976170 C5 C 1.573412810 0.616305670 0.923931120 C6 C 0.071096100 0.311698200 0.253771770 C7 C 0.804066930 0.547283870 0.487966980 C8 C 0.512797460 0.366050090 0.309456010 C9 C 1.783390970 0.616305260 0.926638700 C10 C 0.335698370 0.429594070 0.370346900 C11 C 2.090391390 0.616257080 1.156930360 C12 C 1.620839630 0.616307330 0.808787850 C13 C 0.596497280 0.685301870 0.486714750 C14 C 0.364410270 0.489457010 0.428884870 C15 C 1.043728070 0.616306760 0.556714280 C16 C 1.261582770 0.616313900 0.692596630 C17 C 0.335636160 0.803020730 0.370290300 C18 C 1.053756970 0.616319750 0.691239660 C19 C 0.364373220 0.743169180 0.428848260 C20 C 0.596507960 0.547326470 0.486728920 C21 C 0.512774440 0.866552500 0.309409300 C22 C 0.775682490 0.488811620 0.430780380 C23 C 0.775681880 0.743799560 0.430761830 C24 C 0.804065790 0.685335670 0.487956240 C25 C 0.540812670 0.803740910 0.370850780 C26 C 0.070939640 0.920897470 0.253657500 C27 C 0.260532180 0.307564520 0.250895680 C28 C 2.307264270 0.616257560 1.166325710 C29 C 0.260406920 0.925024980 0.250794940 N1 N 0.104834730 0.370523860 0.311342130 N2 N 1.734122140 0.616285470 1.040063810 N3 N 0.104700630 0.862082260 0.311246390 H1 H 0.501324860 0.616315880 0.553371840 H2 H -0.041702060 0.371159250 0.311062550 H3 H 1.045602010 0.616313450 0.803949410 H4 H 1.583367120 0.616281420 1.037897540 H5 H 1.789791840 0.616298670 0.814166650 H6 H 0.204880650 0.489480970 0.427925670 H7 H 1.203699400 0.616300400 0.557700470 H8 H 0.204811410 0.743149600 0.427874600 H9 H 0.929853630 0.486586440 0.429548130 H10 H 0.929870740 0.746016390 0.429537120 H11 H -0.041855080 0.861450890 0.310958470 H12 H 0.227713130 0.972299770 0.204457850 H13 H 2.588118260 0.616231290 1.260234700 H14 H 0.227896890 0.260274390 0.204592400 H15 H 2.186142850 0.616235610 1.241137940 H16 H -0.117510770 0.268800280 0.210795860 H17 H -0.117736200 0.963787270 0.210644350 O1 O 0.689445070 0.364378620 0.308946580 O2 O 0.689297820 0.868198610 0.308844240 O3 O 2.359464560 0.616275600 1.055885980 #END data_TH1_00033 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,-z _cell_length_a 6.9028 _cell_length_b 11.4669 _cell_length_c 23.6262 _cell_angle_alpha 80.3532 _cell_angle_beta 119.7562 _cell_angle_gamma 63.8454 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.196103190 0.200727880 0.249596240 C2 C 0.166218160 -0.295198000 0.244529120 C3 C 0.202182680 0.199831570 0.433131830 C4 C 0.402536040 -0.049901910 0.249102660 C5 C 0.388541350 -0.168554950 0.247832420 C6 C 0.599902470 0.200591620 0.551558230 C7 C 0.011594420 0.199757150 0.315432340 C8 C 0.191737570 0.199522360 0.494521910 C9 C 0.183036840 -0.170673940 0.245887800 C10 C 0.407618880 0.200507850 0.434351650 C11 C 0.568914610 -0.401580680 0.247312780 C12 C -0.008839630 -0.052546360 0.245232730 C13 C -0.104538020 0.336759220 0.180569270 C14 C 0.415523580 0.200818860 0.375830470 C15 C -0.185726560 0.199451940 0.246016870 C16 C 0.004511080 0.063347770 0.246473520 C17 C -0.468031090 0.569454160 0.064186600 C18 C 0.211907170 0.064119210 0.248417480 C19 C -0.179407020 0.451485160 0.124334290 C20 C 0.218993260 0.200445980 0.317339540 C21 C -0.981865960 0.693990610 -0.001608990 C22 C 0.004193060 0.199460970 0.372597050 C23 C -0.593711040 0.451369460 0.119836250 C24 C -0.312115270 0.336142410 0.178586310 C25 C -0.676847880 0.570193800 0.061533290 C26 C -0.828622360 0.802503650 -0.052320000 C27 C 0.408067220 0.199949200 0.553801880 C28 C 0.376667420 -0.410408870 0.245426480 C29 C -1.039817670 0.810008530 -0.058265440 N1 N 0.602189300 0.200866160 0.493999460 N2 N 0.577125820 -0.284976770 0.248490950 N3 N -0.550479590 0.686548100 0.006734580 H1 H 0.356173240 0.201258850 0.251100210 H2 H 0.748996240 0.201352220 0.494757000 H3 H 0.561950110 -0.049331740 0.250603180 H4 H 0.724004990 -0.283235950 0.249887240 H5 H -0.164469870 -0.057480000 0.243736000 H6 H 0.574927590 0.201347320 0.377304910 H7 H -0.345539550 0.198914980 0.244521290 H8 H -0.019912000 0.451985060 0.125851910 H9 H -0.151240440 0.198947860 0.373314660 H10 H -0.759554550 0.455236870 0.116150610 H11 H -0.400708650 0.685791120 0.008747840 H12 H -1.257874120 0.903244130 -0.105680700 H13 H 0.375602780 -0.504125900 0.244534770 H14 H 0.411772090 0.199734980 0.600125520 H15 H 0.726821060 -0.486064590 0.247994490 H16 H 0.762144690 0.200917680 0.595072370 H17 H -0.867561990 0.887612380 -0.093844210 O1 O 0.014320960 0.198893730 0.494490520 O2 O -1.167103260 0.696694860 -0.004928840 O3 O -0.011349610 -0.299103520 0.242852880 #END data_TH1_00034 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 31.0268 _cell_length_b 6.9046 _cell_length_c 24.2305 _cell_angle_alpha 90.0 _cell_angle_beta 100.4285 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.137482550 1.034450340 0.594665930 C2 C 0.098255550 0.636890600 0.790542330 C3 C 0.044233520 0.755460470 0.465417900 C4 C 0.118693520 1.051528480 0.694431760 C5 C 0.109273210 0.949665660 0.741268130 C6 C -0.012116280 0.969653510 0.385473090 C7 C 0.102221350 0.747476690 0.546672290 C8 C 0.012924760 0.649675520 0.422064020 C9 C 0.108149040 0.745882240 0.741391870 C10 C 0.045604440 0.959206160 0.466365790 C11 C 0.091725920 0.954096020 0.833952790 C12 C 0.116565320 0.644772400 0.694043020 C13 C 0.181104990 0.944239680 0.587567670 C14 C 0.075432100 1.058010670 0.507666620 C15 C 0.135599490 0.657781450 0.593838490 C16 C 0.125763540 0.743948470 0.648292380 C17 C 0.256284020 0.937853260 0.575749150 C18 C 0.126793020 0.948601090 0.648711530 C19 C 0.218571090 1.043502070 0.581984190 C20 C 0.103262620 0.952126460 0.547149510 C21 C 0.295295670 0.621061200 0.568681760 C22 C 0.073088710 0.651287760 0.506329030 C23 C 0.216946120 0.636710420 0.581027580 C24 C 0.180106550 0.739583670 0.587114190 C25 C 0.255727990 0.734025590 0.575229950 C26 C 0.331583000 0.934824790 0.563909760 C27 C -0.015115670 0.774147210 0.382202490 C28 C 0.090135230 0.758378420 0.836774640 C29 C 0.333243300 0.738846630 0.563064910 N1 N 0.017166580 1.061329880 0.426051530 N2 N 0.100966990 1.048774960 0.787918890 N3 N 0.294495250 1.033226780 0.570029340 H1 H 0.138269900 1.192348580 0.595011900 H2 H 0.018204470 1.207107730 0.426808460 H3 H 0.119479710 1.208806760 0.694758320 H4 H 0.101786140 1.194585460 0.787738030 H5 H 0.115447490 0.487961820 0.695446540 H6 H 0.076227950 1.215287720 0.508027720 H7 H 0.134809790 0.500122330 0.593491500 H8 H 0.219343490 1.200781470 0.582326770 H9 H 0.071218010 0.494590310 0.504453470 H10 H 0.217580900 0.479758890 0.580456420 H11 H 0.294819110 1.179077090 0.570411840 H12 H 0.363082070 0.665198720 0.558152450 H13 H 0.082732040 0.687723880 0.873789880 H14 H -0.038629920 0.705907500 0.349598030 H15 H 0.085793010 1.046725080 0.867874280 H16 H -0.032665690 1.064472300 0.356242760 H17 H 0.359435060 1.024738610 0.559798560 O1 O 0.011217910 0.472101460 0.420540700 O2 O 0.295464690 0.443297730 0.568108290 O3 O 0.097108470 0.459232600 0.791452100 #END data_TH1_00035 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 6.9024 _cell_length_b 18.0947 _cell_length_c 38.4696 _cell_angle_alpha 90.0 _cell_angle_beta 31.2666 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.659924860 0.256282040 0.479968870 C2 C -0.930088480 0.201688300 0.735778120 C3 C 0.640491920 0.456510400 0.422110570 C4 C 0.086167080 0.228453870 0.606773460 C5 C -0.301353100 0.215405900 0.668051840 C6 C 1.041106210 0.581406550 0.380858040 C7 C 0.457041830 0.330143660 0.461080160 C8 C 0.621003700 0.523623560 0.402865070 C9 C -0.521183280 0.215385870 0.671442010 C10 C 0.855804640 0.455596140 0.419689830 C11 C -0.846807510 0.189596240 0.786063970 C12 C -0.348865090 0.228597760 0.612734660 C13 C 0.784140450 0.197852930 0.434692690 C14 C 0.872302010 0.391644060 0.438044480 C15 C 0.259842590 0.256546750 0.484894400 C16 C 0.029313660 0.241346060 0.552883700 C17 C 1.152994660 0.098056580 0.355467010 C18 C 0.246870410 0.241209830 0.550168260 C19 C 1.074212270 0.148725640 0.394411390 C20 C 0.674346300 0.329959050 0.458418650 C21 C 1.019262720 0.044411340 0.316802170 C22 C 0.441283250 0.392610540 0.443144430 C23 C 0.644170130 0.148468620 0.399301120 C24 C 0.566886680 0.197964010 0.437342820 C25 C 0.938803280 0.097584820 0.357645530 C26 C 1.525992800 -0.001872450 0.276075270 C27 C 0.839591450 0.585952460 0.382050160 C28 C -1.073977120 0.188822310 0.792762420 C29 C 1.331018320 -0.005237930 0.275854120 N1 N 1.051534740 0.518564880 0.398971940 N2 N -0.471725980 0.202404740 0.725911640 N3 N 1.442794450 0.047921730 0.314421720 H1 H 0.827633930 0.256174420 0.477904920 H2 H 1.205422510 0.517787190 0.397276890 H3 H 0.253318640 0.228353800 0.604695910 H4 H -0.313896970 0.202448620 0.723370650 H5 H -0.525810160 0.228224740 0.617014370 H6 H 1.039315190 0.391511470 0.435996670 H7 H 0.092380590 0.256660040 0.486956640 H8 H 1.241224770 0.148636330 0.392363730 H9 H 0.278167760 0.395093270 0.444455860 H10 H 0.484570320 0.146697380 0.399852770 H11 H 1.595694250 0.048357860 0.312940200 H12 H 1.403709370 -0.045263900 0.244953570 H13 H -1.369697180 0.178525790 0.841045130 H14 H 0.836978340 0.636466060 0.367422990 H15 H -0.948601470 0.180147120 0.827813510 H16 H 1.205178620 0.627121210 0.365544140 H17 H 1.758396720 -0.038293070 0.245995110 O1 O 0.434789750 0.525524550 0.404653990 O2 O 0.835819500 0.043142010 0.317992580 O3 O -1.126559260 0.201468750 0.739768510 #END data_TH1_00036 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,-z _cell_length_a 27.7928 _cell_length_b 6.9031 _cell_length_c 10.8205 _cell_angle_alpha 110.7998 _cell_angle_beta 78.5718 _cell_angle_gamma 51.147 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.750930110 0.295458770 0.243972750 C2 C 0.749848560 0.207768710 0.757859810 C3 C 0.564934680 0.489490120 0.288801730 C4 C 0.749853460 0.468812460 0.500634480 C5 C 0.749605010 0.441113150 0.623680350 C6 C 0.447719610 0.997990020 0.310044770 C7 C 0.682884760 0.183344510 0.263710890 C8 C 0.502633550 0.542248430 0.304005590 C9 C 0.750098410 0.238938770 0.628697620 C10 C 0.565157990 0.690699360 0.285108890 C11 C 0.748583860 0.590980770 0.862484540 C12 C 0.750837380 0.064298420 0.509025920 C13 C 0.820417670 -0.053193440 0.091070900 C14 C 0.624533330 0.638411490 0.270631460 C15 C 0.751844860 -0.079862300 0.250541490 C16 C 0.751077700 0.091043780 0.388846200 C17 C 0.938630540 -0.501150120 -0.172486360 C18 C 0.750582020 0.294912810 0.385196900 C19 C 0.878276680 -0.171350430 -0.040264310 C20 C 0.682425340 0.387169620 0.260138430 C21 C 1.003197330 -1.055160060 -0.309277850 C22 C 0.624888000 0.234732680 0.277839710 C23 C 0.879907170 -0.579085440 -0.034600730 C24 C 0.820953460 -0.257262060 0.094553310 C25 C 0.939853470 -0.706966130 -0.170552430 C26 C 1.056993810 -0.946372310 -0.436487640 C27 C 0.444082340 0.813569610 0.314315320 C28 C 0.749030560 0.401042680 0.874266070 C29 C 1.061618700 -1.157149900 -0.442325180 N1 N 0.506079370 0.941219080 0.295925690 N2 N 0.748859930 0.612737740 0.741635420 N3 N 0.997698230 -0.627674830 -0.306449440 H1 H 0.750543110 0.452803350 0.241223910 H2 H 0.506354670 1.084888630 0.293256500 H3 H 0.749465780 0.625519470 0.497854610 H4 H 0.748503520 0.757267750 0.737816150 H5 H 0.751195100 -0.089193110 0.516274190 H6 H 0.624171530 0.795077490 0.267888810 H7 H 0.752225090 -0.236948810 0.253294450 H8 H 0.877871380 -0.014554670 -0.042968440 H9 H 0.623056250 0.084179500 0.281028440 H10 H 0.882517960 -0.743811010 -0.036846790 H11 H 0.996706680 -0.479967530 -0.307575100 H12 H 1.109266290 -1.407895800 -0.546957030 H13 H 0.748791820 0.388998080 0.971319820 H14 H 0.397153320 0.864655430 0.325582830 H15 H 0.747985350 0.736220030 0.947793420 H16 H 0.404764930 1.200506720 0.317544270 H17 H 1.099837480 -1.017675130 -0.534136860 O1 O 0.501404240 0.369525540 0.307486020 O2 O 1.005286230 -1.238505590 -0.309919270 O3 O 0.750245670 0.032859070 0.764348810 #END data_TH1_00037 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 31.1626 _cell_length_b 6.9081 _cell_length_c 91.8489 _cell_angle_alpha 90.0 _cell_angle_beta 172.5672 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.721236330 0.943680850 0.953321040 C2 C 1.210308310 1.347182070 1.168898940 C3 C 1.298972600 1.227774370 1.114427360 C4 C 0.967763530 0.929680930 1.062277620 C5 C 1.084815270 1.032963110 1.113860830 C6 C 1.657708570 1.016890350 1.214584400 C7 C 0.935151280 1.232477870 1.012918060 C8 C 1.492628900 1.335265490 1.168420860 C9 C 1.087476620 1.236701720 1.114768470 C10 C 1.295501040 1.024071080 1.113524760 C11 C 1.314208130 1.031392120 1.215205230 C12 C 0.971539180 1.336328330 1.063406640 C13 C 0.375650840 1.030282770 0.835023030 C14 C 1.110944360 0.923639750 1.062064010 C15 C 0.723582530 1.320234770 0.953857700 C16 C 0.857219690 1.235765900 1.013025520 C17 C -0.215037140 1.030555420 0.632920410 C18 C 0.855864920 1.031174750 1.012699090 C19 C 0.084661890 0.928046430 0.735534360 C20 C 0.933764810 1.027889600 1.012596000 C21 C -0.531911300 1.343951910 0.524281260 C22 C 1.115412080 1.330255860 1.063180020 C23 C 0.083987010 1.334680720 0.735016410 C24 C 0.376731680 1.234874280 0.835248260 C25 C -0.217402580 1.234283270 0.631967430 C26 C -0.806568610 1.027462590 0.430528510 C27 C 1.671596320 1.212451030 1.218394980 C28 C 1.323444660 1.227149930 1.219029330 C29 C -0.826083490 1.223166400 0.423713250 N1 N 1.476395680 0.923613840 1.164028470 N2 N 1.199135970 0.935315930 1.164496550 N3 N -0.512014900 0.932144530 0.531378020 H1 H 0.720267520 0.785830960 0.953100800 H2 H 1.473553160 0.777863100 1.163282250 H3 H 0.966765210 0.772450370 1.062042340 H4 H 1.197024060 0.789534870 1.163753180 H5 H 0.976862360 1.493145150 1.065548170 H6 H 1.109906750 0.766410190 1.061824440 H7 H 0.724575530 1.477845870 0.954085850 H8 H 0.083786160 0.770816110 0.735344550 H9 H 1.123197760 1.486966750 1.065300490 H10 H 0.073812470 1.491468930 0.731423510 H11 H -0.509741670 0.786371660 0.532258410 H12 H -1.062888460 1.294336990 0.342638280 H13 H 1.415925790 1.298929460 1.259788310 H14 H 1.817332510 1.281978900 1.259034600 H15 H 1.397129740 0.939831470 1.251957330 H16 H 1.788954610 0.923288160 1.251233930 H17 H -1.022363970 0.935349310 0.356757760 O1 O 1.498885530 1.512831840 1.170115320 O2 O -0.539128750 1.521574900 0.521681990 O3 O 1.214729080 1.524826910 1.170606110 #END data_TH1_00038 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 +z,+x,+y 3 +y,+z,+x 4 -x,-y,-z 5 -z,-x,-y 6 -y,-z,-x _cell_length_a 25.7616 _cell_length_b 25.7616 _cell_length_c 25.7616 _cell_angle_alpha 119.2117 _cell_angle_beta 119.2117 _cell_angle_gamma 119.2117 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.543952130 0.360087550 0.761862520 C2 C 0.087515300 0.112507470 0.321313530 C3 C 0.348701240 0.023991620 0.411687310 C4 C 0.531643000 0.452349400 0.757785170 C5 C 0.415684870 0.386387100 0.645616990 C6 C 0.616054750 0.200996170 0.582506900 C7 C 0.287428270 0.052795340 0.448139520 C8 C 0.270957200 -0.100893590 0.282013750 C9 C 0.211305840 0.183814520 0.441123720 C10 C 0.552546780 0.227184770 0.616293140 C11 C 0.392794460 0.460737560 0.630329760 C12 C 0.123887470 0.047532030 0.349743480 C13 C 0.438521760 0.250704010 0.708826590 C14 C 0.624627970 0.344191740 0.737858630 C15 C 0.166495910 -0.015138490 0.384101870 C16 C 0.236831960 0.111642220 0.458983260 C17 C 0.406482460 0.211013650 0.766307840 C18 C 0.441921080 0.315487760 0.664236050 C19 C 0.525388190 0.333204300 0.839779830 C20 C 0.492488280 0.256674200 0.653396240 C21 C 0.075189190 -0.122554050 0.483080350 C22 C 0.217343270 -0.061176410 0.329719830 C23 C 0.117606520 -0.072209440 0.432156180 C24 C 0.233429600 0.046821020 0.503598390 C25 C 0.202070470 0.007762440 0.562282580 C26 C 0.377777400 0.174614300 0.827245040 C27 C 0.421999510 0.004951640 0.384885230 C28 C 0.195707120 0.268222200 0.433356130 C29 C 0.180489600 -0.021783030 0.632941350 N1 N 0.681457990 0.310584220 0.696533150 N2 N 0.501307680 0.520157040 0.735128950 N3 N 0.489194110 0.289295750 0.894010770 H1 H 0.702181530 0.517381010 0.920216770 H2 H 0.827255370 0.456002060 0.842970160 H3 H 0.689257060 0.609012130 0.915520240 H4 H 0.647572650 0.665032380 0.881464720 H5 H -0.033765380 -0.107357930 0.192104140 H6 H 0.782224180 0.500873910 0.895598790 H7 H 0.008508110 -0.172193630 0.225984550 H8 H 0.683002940 0.489883840 0.997503550 H9 H 0.061319640 -0.217968210 0.171735580 H10 H -0.040155610 -0.229191210 0.275955630 H11 H 0.635488000 0.434765920 1.039939640 H12 H 0.096393710 -0.108541190 0.584739090 H13 H 0.113944500 0.225890020 0.354580590 H14 H 0.374890910 -0.077704670 0.298693150 H15 H 0.475675080 0.578458300 0.716045660 H16 H 0.730370050 0.282139010 0.661492670 H17 H 0.458540470 0.252035290 0.940696330 O1 O 0.093758780 -0.278296610 0.103296680 O2 O -0.103300130 -0.300117000 0.305700990 O3 O -0.090892460 -0.063484770 0.142853340 #END data_TH1_00039 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 6.8994 _cell_length_b 20.6429 _cell_length_c 18.9619 _cell_angle_alpha 90.0 _cell_angle_beta 68.6582 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.933117550 0.220134480 0.750050120 C2 C 1.345397770 -0.024699550 0.750022150 C3 C 1.405171950 0.314498190 0.562606130 C4 C 0.923311770 0.094715190 0.750038900 C5 C 1.028708000 0.036192440 0.750026000 C6 C 1.311337670 0.371145100 0.445430170 C7 C 1.291344800 0.255987210 0.681023520 C8 C 1.575666560 0.346212070 0.499789530 C9 C 1.232702290 0.036705670 0.750029860 C10 C 1.200510970 0.312905430 0.563327750 C11 C 1.031097490 -0.080305160 0.749967260 C12 C 1.330450400 0.096535650 0.750039170 C13 C 0.948471420 0.254730000 0.819044980 C14 C 1.040041880 0.282707070 0.623189350 C15 C 1.310107870 0.222407210 0.750049190 C16 C 1.227826560 0.153701640 0.750048620 C17 C 0.826997000 0.312910460 0.936775500 C18 C 1.022996000 0.152505400 0.750050130 C19 C 0.786271530 0.282709590 0.876915840 C20 C 1.086481680 0.254731540 0.681061800 C21 C 1.075043110 0.346204190 1.000320200 C22 C 1.447765310 0.285485340 0.622552570 C23 C 1.192715240 0.285478710 0.877554910 C24 C 1.153260100 0.255983960 0.819083120 C25 C 1.030211200 0.314496810 0.937500070 C26 C 0.701989460 0.371164200 1.054663840 C27 C 1.511257940 0.374375730 0.441300570 C28 C 1.227214190 -0.083208470 0.749971530 C29 C 0.893646510 0.374387560 1.058795910 N1 N 1.159070080 0.341496260 0.504254630 N2 N 0.932930990 -0.022760440 0.749998660 N3 N 0.667391460 0.341513450 0.995840780 H1 H 0.775088320 0.219181550 0.750046970 H2 H 1.012517940 0.340300410 0.504886940 H3 H 0.765904250 0.093787820 0.750033390 H4 H 0.786967530 -0.023013210 0.749991570 H5 H 1.487527850 0.095283520 0.750033640 H6 H 0.882609910 0.281745940 0.623209970 H7 H 1.467904330 0.223358340 0.750046170 H8 H 0.628882860 0.281755670 0.876892930 H9 H 1.606881280 0.287537790 0.620330690 H10 H 1.347388460 0.287527100 0.879775300 H11 H 0.522106110 0.340321840 0.995206270 H12 H 0.916004820 0.398194500 1.106076890 H13 H 1.300671330 -0.129498650 0.749942740 H14 H 1.628202950 0.398171650 0.394011300 H15 H 0.940878440 -0.123241940 0.749940190 H16 H 1.260570910 0.391781860 0.402529690 H17 H 0.565413770 0.391814240 1.097555930 O1 O 1.755108120 0.348094120 0.498121810 O2 O 1.251164410 0.348113840 1.001970250 O3 O 1.523324790 -0.025268840 0.750000770 #END data_TH1_00040 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 35.4998 _cell_length_b 6.8997 _cell_length_c 20.6096 _cell_angle_alpha 90.0 _cell_angle_beta 90.1554 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.374724800 0.543078170 0.474258330 C2 C 0.376905620 0.144284590 0.226589460 C3 C 0.469836640 0.268908560 0.567150090 C4 C 0.374475790 0.559628550 0.348714860 C5 C 0.375042400 0.457467720 0.289473390 C6 C 0.526888280 0.486288580 0.625210550 C7 C 0.410890200 0.257797210 0.508462590 C8 C 0.501786790 0.164733560 0.598296910 C9 C 0.376300930 0.253590060 0.288761510 C10 C 0.468216060 0.472726260 0.566780120 C11 C 0.374905830 0.461403630 0.172791680 C12 C 0.376992460 0.152687940 0.348091430 C13 C 0.340990730 0.451298390 0.508360520 C14 C 0.437781320 0.569995690 0.537110140 C15 C 0.377056610 0.166240930 0.474268990 C16 C 0.376442560 0.252155000 0.405957530 C17 C 0.282514870 0.442300620 0.566585330 C18 C 0.375175170 0.456899240 0.405990400 C19 C 0.311612910 0.549322940 0.536976870 C20 C 0.409604490 0.462537420 0.508435880 C21 C 0.252892100 0.123959030 0.598021220 C22 C 0.440615930 0.163107830 0.537446560 C23 C 0.313813060 0.142335290 0.537303480 C24 C 0.342238480 0.246550070 0.508385460 C25 C 0.283416300 0.238365780 0.566948110 C26 C 0.223939800 0.436658870 0.624903720 C27 C 0.530155710 0.290803870 0.627271580 C28 C 0.376110220 0.265580970 0.168705600 C29 C 0.223099030 0.240501560 0.626953040 N1 N 0.497014350 0.576454030 0.596048390 N2 N 0.374373250 0.556372550 0.231010130 N3 N 0.252567470 0.536408120 0.595802590 H1 H 0.373749080 0.701047060 0.474253650 H2 H 0.495797050 0.722280340 0.595727310 H3 H 0.373505090 0.716977350 0.348732070 H4 H 0.373475040 0.702251070 0.231634150 H5 H 0.377963170 -0.004202020 0.345893600 H6 H 0.436797590 0.727342520 0.537093490 H7 H 0.378033930 0.008511400 0.474273330 H8 H 0.310650830 0.706673150 0.536967490 H9 H 0.442692750 0.006398990 0.538560390 H10 H 0.313680900 -0.014735580 0.538410880 H11 H 0.251980120 0.682337690 0.595486430 H12 H 0.200054900 0.165773190 0.650350930 H13 H 0.376506340 0.194695860 0.121906600 H14 H 0.554137710 0.223781220 0.650709040 H15 H 0.374295630 0.553893600 0.130334500 H16 H 0.547674520 0.582281500 0.646463310 H17 H 0.202064730 0.525662580 0.646123890 O1 O 0.503716700 -0.012875920 0.599114350 O2 O 0.253172260 -0.053920370 0.598864520 O3 O 0.378013890 -0.033459330 0.224950290 #END data_TH1_00041 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 15.7192 _cell_length_b 6.8997 _cell_length_c 31.0069 _cell_angle_alpha 90.0 _cell_angle_beta 60.0604 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.832155490 0.748530720 0.916200540 C2 C 1.133199030 1.139604700 0.740431640 C3 C 0.575106790 1.041652890 0.932764920 C4 C 0.983726990 0.727967370 0.827630110 C5 C 1.055762530 0.828285320 0.785568960 C6 C 0.412598640 0.835943160 0.944049020 C7 C 0.738368830 1.040874880 0.921854640 C8 C 0.489001780 1.152185440 0.938298250 C9 C 1.057585620 1.032232830 0.784577010 C10 C 0.575156430 0.837669440 0.933180240 C11 C 1.196651260 0.820629000 0.703210470 C12 C 0.986396720 1.135073500 0.826211160 C13 C 0.845178000 0.835601610 0.957841150 C14 C 0.657206300 0.734342800 0.927910590 C15 C 0.833916510 1.125540090 0.915301230 C16 C 0.916032650 1.037406940 0.867294210 C17 C 0.866662990 0.836498130 1.029274380 C18 C 0.915029930 0.832570330 0.867810370 C19 C 0.855261720 0.733548050 0.993197850 C20 C 0.737466740 0.836037280 0.922338220 C21 C 0.879724590 1.150610240 1.067082590 C22 C 0.658219640 1.141480700 0.927004940 C23 C 0.857281990 1.140677500 0.992614050 C24 C 0.846141820 1.040440800 0.957375990 C25 C 0.867749980 1.040476150 1.029226650 C26 C 0.888142150 0.834026730 1.100822440 C27 C 0.407810180 1.031932200 0.943968440 C28 C 1.202512810 1.016410130 0.699856540 C29 C 0.889811540 1.029989130 1.102862500 N1 N 0.493259970 0.739827730 0.938853240 N2 N 1.125899840 0.727472030 0.744537050 N3 N 0.876970380 0.738281490 1.065353810 H1 H 0.831414760 0.590489950 0.916576460 H2 H 0.493454040 0.593871210 0.939140510 H3 H 0.982960910 0.570547890 0.828019380 H4 H 1.124453520 0.581547550 0.745326600 H5 H 0.989786260 1.291965260 0.824281080 H6 H 0.656501480 0.576922010 0.928282700 H7 H 0.834651730 1.283341880 0.914924040 H8 H 0.854514180 0.576127770 0.993563890 H9 H 0.655879990 1.298484530 0.926841070 H10 H 0.858414880 1.297667360 0.993590360 H11 H 0.876170430 0.592329040 1.065318120 H12 H 0.898757230 1.101496870 1.131389540 H13 H 1.259358020 1.085836520 0.666648300 H14 H 0.342947840 1.103735400 0.948154150 H15 H 1.247483440 0.726744260 0.673460120 H16 H 0.353029110 0.744215360 0.948216770 H17 H 0.895526080 0.742029710 1.127074570 O1 O 0.487550630 1.330043080 0.938017820 O2 O 0.880829880 1.328457960 1.067675350 O3 O 1.135999530 1.317379110 0.738841610 #END data_TH1_00042 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 +x,-y,1/2+z 3 1/2+x,1/2+y,+z 4 1/2+x,1/2-y,1/2+z _cell_length_a 16.0903 _cell_length_b 15.1807 _cell_length_c 11.0628 _cell_angle_alpha 90.0 _cell_angle_beta 85.433 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.200460960 0.749963270 0.925892960 C2 C 0.504016210 0.580221970 0.726809650 C3 C 0.299986310 1.001801460 1.023020430 C4 C 0.279729380 0.663922320 0.750403040 C5 C 0.354650630 0.623326940 0.705087900 C6 C 0.229590220 1.159233050 0.951154940 C7 C 0.299988120 0.842697550 1.024508170 C8 C 0.337522090 1.086209230 1.059785160 C9 C 0.424677610 0.622831420 0.773649670 C10 C 0.230445110 1.000827140 0.953487820 C11 C 0.432246000 0.543407680 0.545857020 C12 C 0.418966850 0.663487330 0.888326670 C13 C 0.183370380 0.704073990 1.048241890 C14 C 0.195351140 0.920398010 0.919152030 C15 C 0.329001100 0.749964670 1.054408390 C16 C 0.345895970 0.703143400 0.932697510 C17 C 0.103831030 0.625796030 1.206724150 C18 C 0.276030670 0.703168110 0.862925100 C19 C 0.109328450 0.665595110 1.091204040 C20 C 0.230150980 0.842644540 0.954680480 C21 C 0.167829940 0.583546370 1.399175470 C22 C 0.334155330 0.921260450 1.057941470 C23 C 0.247704860 0.665170050 1.230844830 C24 C 0.253183420 0.704049090 1.118119670 C25 C 0.172886030 0.625313620 1.277228490 C26 C 0.023025620 0.547423830 1.364291380 C27 C 0.296396490 1.164787850 1.017915030 C28 C 0.501807200 0.540599060 0.607107620 C29 C 0.087035690 0.544676850 1.436643550 N1 N 0.196956930 1.080193040 0.919253390 N2 N 0.360463180 0.583283130 0.592252680 N3 N 0.030280290 0.586529900 1.252612560 H1 H 0.146578790 0.749966100 0.872017150 H2 H 0.147197520 1.079340830 0.869503860 H3 H 0.226044820 0.663942490 0.696766740 H4 H 0.310281530 0.583720610 0.543347650 H5 H 0.473973770 0.661983550 0.938849300 H6 H 0.141680540 0.920368760 0.865487640 H7 H 0.382804110 0.749967810 1.108198060 H8 H 0.055667770 0.665614540 1.037519970 H9 H 0.387674500 0.924251580 1.111439540 H10 H 0.299720730 0.663697250 1.287349690 H11 H -0.019052500 0.586952820 1.202009760 H12 H 0.079341280 0.513248880 1.524560500 H13 H 0.557650160 0.508548780 0.567949620 H14 H 0.320771580 1.228324410 1.041690040 H15 H 0.429421150 0.514334680 0.456862930 H16 H 0.198223400 1.216869260 0.919243320 H17 H -0.037436790 0.518912050 1.390572270 O1 O 0.398167890 1.088440500 1.120370140 O2 O 0.227332070 0.582464720 1.462047450 O3 O 0.565764840 0.579116650 0.785188960 #END data_TH1_00043 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 6.9028 _cell_length_b 20.2967 _cell_length_c 18.0891 _cell_angle_alpha 90.0 _cell_angle_beta 99.9575 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.041391510 0.775829550 0.249739070 C2 C 0.435247130 1.028329880 0.251076280 C3 C 0.408600920 0.683370820 0.438470710 C4 C 0.021592980 0.903259800 0.248694680 C5 C 0.122598660 0.963674360 0.249073910 C6 C 0.248060190 0.624581700 0.553395250 C7 C 0.361561260 0.742258680 0.320688830 C8 C 0.543997830 0.652400460 0.501815610 C9 C 0.327149630 0.964921340 0.250667630 C10 C 0.203735230 0.683218020 0.436150040 C11 C 0.115705920 1.082139410 0.248241150 C12 C 0.429901390 0.904939030 0.251888950 C13 C 0.101319510 0.741013870 0.182288530 C14 C 0.076719720 0.712724810 0.375800850 C15 C 0.419510920 0.776787530 0.252702540 C16 C 0.331565250 0.845927910 0.251524170 C17 C 0.055465370 0.681191590 0.066033000 C18 C 0.126124900 0.845368140 0.249913330 C19 C -0.024016180 0.711348950 0.124337290 C20 C 0.156105800 0.741759180 0.319041120 C21 C 0.345267040 0.649699270 0.005748930 C22 C 0.485304660 0.713433230 0.379633540 C23 C 0.384057800 0.712059730 0.126905430 C24 C 0.306746460 0.741514710 0.183860510 C25 C 0.259756020 0.681343060 0.066920330 C26 C 0.006170610 0.621264670 -0.050404730 C27 C 0.446239240 0.623017030 0.559042630 C28 C 0.312088360 1.086791700 0.249746230 C29 C 0.201068860 0.619662690 -0.052945400 N1 N 0.128682300 0.653597500 0.494134200 N2 N 0.021881690 1.022781940 0.247892550 N3 N -0.066496490 0.650919230 0.006932450 H1 H -0.117113160 0.775428180 0.248500300 H2 H -0.017950800 0.653544720 0.492358340 H3 H -0.136287810 0.902837830 0.247463270 H4 H -0.124473620 1.021773350 0.246757350 H5 H 0.587271520 0.907574020 0.253111610 H6 H -0.081172450 0.712337040 0.374543290 H7 H 0.577778360 0.777188690 0.253945560 H8 H -0.181890740 0.710954080 0.123122950 H9 H 0.643638520 0.712718870 0.383077200 H10 H 0.540627940 0.711325450 0.125946400 H11 H -0.212626580 0.650868980 0.006412160 H12 H 0.254010710 0.595805860 -0.099074840 H13 H 0.382036460 1.134492320 0.249987090 H14 H 0.536727200 0.599683270 0.606639900 H15 H 0.021833120 1.125011440 0.247227930 H16 H 0.172821370 0.603020030 0.595342420 H17 H -0.103130600 0.599225160 -0.093484860 O1 O 0.723030560 0.652037390 0.504871800 O2 O 0.522982810 0.649290160 0.005517160 O3 O 0.613563960 1.030451320 0.252482710 #END data_TH1_00044 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 -x,-y,-z 4 +x,-y,1/2+z _cell_length_a 20.7003 _cell_length_b 6.9067 _cell_length_c 20.6512 _cell_angle_alpha 90.0 _cell_angle_beta 59.9141 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.748200550 0.443732520 0.849934670 C2 C 0.746068910 0.837990630 0.603063730 C3 C 0.561352160 0.726544350 1.035613490 C4 C 0.748534720 0.425027330 0.724510960 C5 C 0.747975010 0.526099070 0.665472180 C6 C 0.447058210 0.514823220 1.151173970 C7 C 0.678203440 0.732074310 0.918546660 C8 C 0.498655770 0.833607710 1.097871210 C9 C 0.746664050 0.729829750 0.665023230 C10 C 0.563380410 0.522826990 1.034623720 C11 C 0.748164040 0.520154750 0.548940460 C12 C 0.745909210 0.831688620 0.724415120 C13 C 0.815602550 0.533382470 0.850059340 C14 C 0.623114490 0.422803920 0.975308940 C15 C 0.745766990 0.820321300 0.850433850 C16 C 0.746450750 0.733285270 0.782085210 C17 C 0.931567900 0.538843940 0.850114830 C18 C 0.747773880 0.528676670 0.781852110 C19 C 0.873267090 0.433687180 0.849949660 C20 C 0.679562920 0.527467270 0.918235910 C21 C 0.992136180 0.855070100 0.850560010 C22 C 0.619859110 0.829453610 0.976486330 C23 C 0.871269610 0.840387260 0.850487560 C24 C 0.814318390 0.737994610 0.850330620 C25 C 0.930965480 0.742622540 0.850383670 C26 C 1.047710430 0.540947160 0.850181540 C27 C 0.441718780 0.710373540 1.155524540 C28 C 0.746911920 0.715777490 0.545110300 C29 C 1.050516310 0.736851190 0.850442900 N1 N 0.505722380 0.421948170 1.092887650 N2 N 0.748697520 0.426251810 0.606957490 N3 N 0.990384230 0.443027470 0.850020860 H1 H 0.749217190 0.285867930 0.849726970 H2 H 0.507288110 0.276188200 1.092065900 H3 H 0.749544990 0.267782890 0.724327080 H4 H 0.749631050 0.280480610 0.607395400 H5 H 0.744895150 0.988437310 0.722425590 H6 H 0.624150610 0.265559870 0.975078340 H7 H 0.744745780 0.977946930 0.850643950 H8 H 0.874260250 0.276441510 0.849747810 H9 H 0.616653630 0.986163820 0.978898770 H10 H 0.872443830 0.997288030 0.850701100 H11 H 0.990700960 0.297213190 0.849829260 H12 H 1.096629290 0.810112690 0.850571890 H13 H 0.746514780 0.785809440 0.498467890 H14 H 0.394593610 0.779577960 1.202367990 H15 H 0.748815020 0.426994280 0.506422730 H16 H 0.405318820 0.420912880 1.193457400 H17 H 1.090555120 0.450716110 0.850089670 O1 O 0.495862570 1.011178340 1.099741060 O2 O 0.992613970 1.032783090 0.850818230 O3 O 0.744903530 1.015589790 0.601667090 #END data_TH1_00045 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,1/2+z 3 1/2-x,1/2+y,1/2+z 4 1/2+x,1/2-y,+z _cell_length_a 17.6666 _cell_length_b 20.2816 _cell_length_c 6.9011 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.749979600 0.529569610 0.466334480 C2 C 0.749994570 0.780324830 0.062444700 C3 C 0.937377270 0.434626600 0.178693290 C4 C 0.749983190 0.657177700 0.480362120 C5 C 0.749993010 0.717141930 0.376979930 C6 C 1.054522420 0.376173100 0.387758910 C7 C 0.818990020 0.494188510 0.176041690 C8 C 1.000178410 0.402763970 0.070000630 C9 C 0.749990080 0.717399050 0.173032040 C10 C 0.936654870 0.435468370 0.382618520 C11 C 0.750044700 0.835716370 0.378564090 C12 C 0.749984810 0.656880550 0.073296780 C13 C 0.681006820 0.494679230 0.380834530 C14 C 0.876808020 0.465815730 0.484192790 C15 C 0.749982320 0.528696960 0.089393470 C16 C 0.749978370 0.598307730 0.173956520 C17 C 0.563313280 0.435446510 0.382593860 C18 C 0.749975890 0.598742580 0.378757990 C19 C 0.623153650 0.465801800 0.484174930 C20 C 0.818950800 0.494683850 0.380840940 C21 C 0.499790010 0.402749520 0.069972110 C22 C 0.877446550 0.464543590 0.077147640 C23 C 0.622516710 0.464538900 0.077133670 C24 C 0.680969670 0.494185620 0.176033370 C25 C 0.562589900 0.434611180 0.178669100 C26 C 0.445461950 0.376126300 0.387724850 C27 C 1.058651890 0.373633390 0.191925470 C28 C 0.750041110 0.839420570 0.182605570 C29 C 0.441332090 0.373593620 0.191891200 N1 N 0.995712490 0.405988580 0.482153000 N2 N 0.750016350 0.776775230 0.474733310 N3 N 0.504266070 0.405949020 0.482125480 H1 H 0.749982010 0.529935630 0.624346590 H2 H 0.995079640 0.406648110 0.628064550 H3 H 0.749987960 0.657520070 0.637754210 H4 H 0.750022780 0.776474750 0.620664040 H5 H 0.749990950 0.658755070 -0.083681100 H6 H 0.876786650 0.466192470 0.641584330 H7 H 0.749986100 0.528331850 -0.068379700 H8 H 0.623175810 0.466171190 0.641566480 H9 H 0.879668620 0.463054290 -0.079762950 H10 H 0.620297770 0.463053520 -0.079777390 H11 H 0.504899700 0.406604270 0.628037260 H12 H 0.394066300 0.349628080 0.121463600 H13 H 0.750067410 0.886813000 0.110756810 H14 H 1.105929480 0.349683300 0.121504770 H15 H 0.750068780 0.879070510 0.470222980 H16 H 1.097411540 0.354814020 0.480712200 H17 H 0.402582890 0.354749860 0.480673230 O1 O 1.001846540 0.401527830 -0.107777210 O2 O 0.498141340 0.401485140 -0.107804980 O3 O 0.750016670 0.781583970 -0.115382950 #END data_TH1_00046 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,-z _cell_length_a 12.1401 _cell_length_b 6.9052 _cell_length_c 65.3204 _cell_angle_alpha 90.0 _cell_angle_beta 166.5349 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.432662730 0.120665930 0.224031200 C2 C -1.100382610 -0.273409530 -0.094840750 C3 C 1.625657800 -0.166520460 0.411837840 C4 C -0.343908380 0.139533760 0.062725670 C5 C -0.710603320 0.038503410 -0.013555300 C6 C 2.372336290 0.042590440 0.529819530 C7 C 0.871509780 -0.169345780 0.292907380 C8 C 2.025529950 -0.275053800 0.474778840 C9 C -0.715523460 -0.165291540 -0.014780960 C10 C 1.621489270 0.037278660 0.411406650 C11 C -1.432227230 0.044594160 -0.163474360 C12 C -0.348770910 -0.267256970 0.061306840 C13 C 0.415553320 0.032478800 0.242374450 C14 C 1.240494870 0.138701890 0.351438420 C15 C 0.431801280 -0.256043470 0.223473380 C16 C 0.009420340 -0.168894210 0.135817520 C17 C 0.386933050 0.029560620 0.273942440 C18 C 0.010124200 0.035779910 0.136169900 C19 C 0.401711500 0.133457050 0.258041800 C20 C 0.871723770 0.035327670 0.293169710 C21 C 0.370768320 -0.285393160 0.290517290 C22 C 1.243674190 -0.268092610 0.351487150 C23 C 0.400616560 -0.273359490 0.257609170 C24 C 0.415076110 -0.172198060 0.242081780 C25 C 0.386280950 -0.174267580 0.273833040 C26 C 0.358378830 0.030005150 0.305577830 C27 C 2.398241370 -0.153116910 0.533688300 C28 C -1.458002580 -0.151086050 -0.169024080 C29 C 0.356926400 -0.165872300 0.306396000 N1 N 1.997890980 0.136839670 0.470874060 N2 N -1.071939880 0.138455100 -0.088525770 N3 N 0.372854540 0.126684590 0.289937370 H1 H 0.433034330 0.278581030 0.224266080 H2 H 1.994176570 0.282660780 0.470450490 H3 H -0.343395230 0.296828430 0.062988580 H4 H -1.067695910 0.284272050 -0.087499870 H5 H -0.362736490 -0.424053240 0.058246370 H6 H 1.240712350 0.295996760 0.351648240 H7 H 0.431448530 -0.413719650 0.223240680 H8 H 0.402117710 0.290752560 0.258276960 H9 H 1.257515300 -0.424903820 0.353496820 H10 H 0.399746800 -0.430262520 0.257978360 H11 H 0.373354470 0.272531870 0.289985590 H12 H 0.345347150 -0.238135190 0.318984650 H13 H -1.747595060 -0.221082580 -0.229262070 H14 H 2.699235290 -0.223424280 0.581075240 H15 H -1.694562170 0.137836910 -0.217885410 H16 H 2.645724010 0.135550380 0.573034330 H17 H 0.348225720 0.121192300 0.317228420 O1 O 2.035655710 -0.452719400 0.476172340 O2 O 0.370096850 -0.463127420 0.290725000 O3 O -1.110891280 -0.451063990 -0.097209100 #END data_TH1_00047 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 20.2564 _cell_length_b 6.9072 _cell_length_c 54.0834 _cell_angle_alpha 90.0 _cell_angle_beta 41.4666 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.222533940 0.556934270 0.875953340 C2 C -0.034472710 0.174318190 0.877036160 C3 C 0.498057160 0.254810400 0.784353280 C4 C 0.095088100 0.581483500 0.875885180 C5 C 0.033531460 0.483197780 0.876160290 C6 C 0.675322620 0.454357200 0.725992330 C7 C 0.321604170 0.261529440 0.842742710 C8 C 0.590248780 0.141277600 0.753690860 C9 C 0.030161900 0.279554220 0.876738680 C10 C 0.499611250 0.458549340 0.784132490 C11 C -0.085019090 0.494572760 0.876105500 C12 C 0.089180770 0.174958340 0.877036090 C13 C 0.188073280 0.471261520 0.910223280 C14 C 0.411742360 0.564737500 0.813358170 C15 C 0.217662700 0.180444070 0.877018600 C16 C 0.149307230 0.270640200 0.876766740 C17 C 0.131218050 0.472546160 0.968282900 C18 C 0.151992210 0.475193530 0.876188460 C19 C 0.161449040 0.574246130 0.938472970 C20 C 0.324192300 0.466086930 0.842182550 C21 C 0.096477890 0.160043220 1.000506970 C22 C 0.407439240 0.158128040 0.814195070 C23 C 0.155878110 0.167689220 0.939938970 C24 C 0.185408000 0.266705130 0.910821110 C25 C 0.128230820 0.268862510 0.969216810 C26 C 0.074346050 0.477196480 1.026410840 C27 C 0.678952690 0.258430580 0.724510040 C28 C -0.091716060 0.299192250 0.876660890 C29 C 0.069818740 0.281580450 1.029002440 N1 N 0.588899570 0.553292240 0.754726960 N2 N -0.024614210 0.585740720 0.875859730 N3 N 0.103977800 0.571720910 0.997132450 H1 H 0.224579230 0.714757280 0.875505050 H2 H 0.589839870 0.699079590 0.754626180 H3 H 0.097149920 0.738685310 0.875437470 H4 H -0.022082370 0.731443910 0.875443770 H5 H 0.084918170 0.018352890 0.877476790 H6 H 0.413744000 0.721942590 0.812923360 H7 H 0.215626250 0.022859500 0.877463170 H8 H 0.163500990 0.731448980 0.938016680 H9 H 0.408729630 0.001228690 0.813543270 H10 H 0.152782160 0.010956530 0.941477700 H11 H 0.106172130 0.717460560 0.996406980 H12 H 0.046078830 0.211046260 1.052520510 H13 H -0.140198440 0.231357080 0.876841280 H14 H 0.748493140 0.184353350 0.701394670 H15 H -0.126970760 0.589684870 0.875825240 H16 H 0.740431240 0.543806160 0.704578810 H17 H 0.054835650 0.569860670 1.047302400 O1 O 0.590421130 -0.036418340 0.753371270 O2 O 0.093405460 -0.017529730 1.001823400 O3 O -0.038421780 -0.003159550 0.877528100 #END data_TH1_00048 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 10.5079 _cell_length_b 6.9049 _cell_length_c 41.3156 _cell_angle_alpha 90.0 _cell_angle_beta 121.0548 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.805778570 0.445166030 0.125534930 C2 C 1.287928250 0.847502690 0.124397080 C3 C 0.431513420 0.726021530 0.031165130 C4 C 1.052176720 0.430490860 0.125590740 C5 C 1.167437150 0.533496990 0.125295930 C6 C 0.201110920 0.512962230 -0.026705920 C7 C 0.666281310 0.732842260 0.090251180 C8 C 0.305944030 0.832432420 -0.000495750 C9 C 1.166979250 0.737311110 0.124709600 C10 C 0.434826520 0.522251850 0.032113550 C11 C 1.396289590 0.531301880 0.125290630 C12 C 1.049690950 0.837293100 0.124416620 C13 C 0.807821220 0.533398370 0.159707310 C14 C 0.554447800 0.422850800 0.062279250 C15 C 0.802322120 0.821866420 0.124447030 C16 C 0.937100330 0.737000360 0.124702080 C17 C 0.812585450 0.536395970 0.218443880 C18 C 0.938903500 0.532329860 0.125293660 C19 C 0.811105190 0.432461650 0.188875130 C20 C 0.668238450 0.528175060 0.090861110 C21 C 0.812281660 0.851385110 0.249242150 C22 C 0.549435490 0.829613790 0.060787190 C23 C 0.807401420 0.839268940 0.188019650 C24 C 0.805944720 0.738070370 0.159135510 C25 C 0.810747850 0.740219840 0.218217040 C26 C 0.817356290 0.536030490 0.277268930 C27 C 0.191110310 0.708525280 -0.029331680 C28 C 1.402524150 0.727114130 0.124728120 C29 C 0.815727240 0.731906080 0.278765300 N1 N 0.318622510 0.420700220 0.002921500 N2 N 1.282989040 0.435499470 0.125574040 N3 N 0.815862880 0.439313880 0.248196570 H1 H 0.807224310 0.287254650 0.125989200 H2 H 0.321220870 0.274904050 0.003657990 H3 H 1.053571530 0.273199130 0.126042040 H4 H 1.283087420 0.289664900 0.125991400 H5 H 1.052566560 0.994159080 0.123961360 H6 H 0.555935400 0.265560430 0.062743610 H7 H 0.800873000 0.979538800 0.123990340 H8 H 0.812534540 0.275169660 0.189317760 H9 H 0.543575460 0.986346010 0.059225720 H10 H 0.806043020 0.996169570 0.188674640 H11 H 0.817171400 0.293469610 0.248300970 H12 H 0.816963770 0.804198730 0.302148890 H13 H 1.493647140 0.798671390 0.124514280 H14 H 0.096703990 0.777235440 -0.053133560 H15 H 1.480386710 0.439478610 0.125548640 H16 H 0.116913970 0.418557220 -0.047846340 H17 H 0.819918490 0.444874140 0.298934380 O1 O 0.301035320 1.010037980 -0.001840870 O2 O 0.810674880 1.029115520 0.249552420 O3 O 1.289501930 1.025207450 0.123873670 #END data_TH1_00049 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,-z _cell_length_a 6.9013 _cell_length_b 18.6681 _cell_length_c 17.5165 _cell_angle_alpha 56.2682 _cell_angle_beta 60.8418 _cell_angle_gamma 99.7499 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.930433680 0.313394410 0.918705840 C2 C -0.232923440 -0.061990540 1.370189510 C3 C 0.846456950 0.562913340 0.843419780 C4 C 0.547335020 0.119259330 1.155675510 C5 C 0.262663900 0.029591220 1.263421140 C6 C 1.161206560 0.712035540 0.810796700 C7 C 0.725373210 0.408520440 0.884149330 C8 C 0.806752840 0.646774960 0.817702070 C9 C 0.067801480 0.032079640 1.257194860 C10 C 1.038291150 0.558363580 0.851255730 C11 C -0.104237140 -0.150612800 1.483267430 C12 C 0.160916980 0.125461650 1.141750810 C13 C 0.996204860 0.330395480 0.810697070 C14 C 1.074270360 0.478500220 0.875667330 C15 C 0.574467560 0.320046480 0.904704940 C16 C 0.438672940 0.213055370 1.036496530 C17 C 1.247992220 0.356858940 0.631807290 C18 C 0.632200840 0.209500300 1.044030170 C19 C 1.216740740 0.341593290 0.726572180 C20 C 0.918731670 0.404853620 0.891773430 C21 C 1.087772600 0.376676390 0.523603800 C22 C 0.690542860 0.486527870 0.860310580 C23 C 0.833704510 0.348918320 0.710483090 C24 C 0.802882060 0.334018460 0.803031260 C25 C 1.056950330 0.360618450 0.623133640 C26 C 1.503348280 0.383322580 0.452773400 C27 C 0.980433800 0.720890750 0.802081980 C28 C -0.302206140 -0.153476460 1.483692030 C29 C 1.327191630 0.387708530 0.439217830 N1 N 1.191423550 0.633641680 0.834596040 N2 N 0.170402500 -0.062407700 1.377170070 N3 N 1.467500760 0.368408350 0.545706320 H1 H 1.079650570 0.310607500 0.924577410 H2 H 1.328571170 0.630236700 0.840240670 H3 H 0.696034080 0.116518380 1.161484290 H4 H 0.310191780 -0.064008860 1.381411810 H5 H 0.005718680 0.124833410 1.140070790 H6 H 1.222876780 0.475692930 0.881524440 H7 H 0.425471730 0.322831960 0.898846520 H8 H 1.365345570 0.338820680 0.732441220 H9 H 0.544614680 0.492207220 0.853700600 H10 H 0.690257640 0.352194360 0.701270440 H11 H 1.603950630 0.365693520 0.552087340 H12 H 1.361174250 0.399611030 0.364709110 H13 H -0.517823860 -0.224474450 1.569183090 H14 H 0.961282460 0.783806320 0.783163800 H15 H -0.151723130 -0.217784180 1.566645060 H16 H 1.291927520 0.766336630 0.799469580 H17 H 1.682283130 0.391350520 0.391009300 O1 O 0.640493110 0.652065270 0.810550130 O2 O 0.923463930 0.380219130 0.514450310 O3 O -0.406058380 -0.061380410 1.366693300 #END data_TH1_00050 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 24.0379 _cell_length_b 6.9144 _cell_length_c 31.4068 _cell_angle_alpha 90.0 _cell_angle_beta 100.7788 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.095688320 0.447538960 0.136562050 C2 C 0.293596780 0.846551940 0.099780020 C3 C -0.034512580 0.729238330 0.044193230 C4 C 0.196442520 0.431476380 0.118594670 C5 C 0.243766240 0.533678290 0.109772160 C6 C -0.115127070 0.517235040 -0.012348720 C7 C 0.047378940 0.735275310 0.101977030 C8 C -0.078183570 0.835915470 0.013202830 C9 C 0.243934450 0.737207210 0.109042170 C10 C -0.033599550 0.525740940 0.045173620 C11 C 0.337371590 0.530178180 0.093010650 C12 C 0.196136250 0.837718310 0.117247900 C13 C 0.088438140 0.535965690 0.179764380 C14 C 0.008003770 0.426083570 0.074701660 C15 C 0.094932610 0.823727110 0.135398610 C16 C 0.149909650 0.738210680 0.125862830 C17 C 0.076331970 0.539496030 0.253944370 C18 C 0.150289530 0.533818930 0.126501070 C19 C 0.082693780 0.435430080 0.216543780 C20 C 0.047817410 0.530886140 0.102627270 C21 C 0.069169000 0.854346600 0.293015440 C22 C 0.006740150 0.832297680 0.073136430 C23 C 0.081813070 0.841687080 0.215690480 C24 C 0.088023540 0.740359530 0.179156590 C25 C 0.075849830 0.743046020 0.253771550 C26 C 0.064203800 0.539668790 0.328236450 C27 C -0.118382660 0.712559260 -0.014967020 C28 C 0.340263050 0.725678270 0.091821690 C29 C 0.063386120 0.735296850 0.330235670 N1 N -0.074250310 0.424713710 0.016650090 N2 N 0.290859850 0.435158690 0.101674520 N3 N 0.070449030 0.442815390 0.291466010 H1 H 0.096004220 0.289842320 0.137047760 H2 H -0.073517690 0.279111610 0.017408330 H3 H 0.196738950 0.274398800 0.119080280 H4 H 0.290646230 0.289529480 0.102210870 H5 H 0.197587020 0.994346280 0.116444670 H6 H 0.008335030 0.269006920 0.075197020 H7 H 0.094615640 0.981185060 0.134910130 H8 H 0.083006420 0.278351950 0.217015850 H9 H 0.004882430 0.988831400 0.071569140 H10 H 0.081266320 0.998384530 0.216606000 H11 H 0.070805290 0.297166570 0.291516660 H12 H 0.058371590 0.807706920 0.359808940 H13 H 0.377661370 0.796613590 0.084872080 H14 H -0.151227940 0.781485250 -0.038263310 H15 H 0.371610740 0.438003880 0.087189800 H16 H -0.144605660 0.423238920 -0.032999780 H17 H 0.059970140 0.448832080 0.355548270 O1 O -0.079681900 1.013290260 0.011838420 O2 O 0.068625170 1.031843090 0.293509750 O3 O 0.294553320 1.023996640 0.098983640 #END data_TH1_00051 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 42.1323 _cell_length_b 6.9008 _cell_length_c 30.702 _cell_angle_alpha 90.0 _cell_angle_beta 144.1607 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.157097680 0.197848790 0.022543660 C2 C -0.030542550 0.623695460 -0.124649350 C3 C 0.282454860 0.480183670 0.236628480 C4 C 0.060058640 0.195086410 -0.053219850 C5 C 0.015237030 0.303716510 -0.088387120 C6 C 0.357393220 0.268042320 0.368410940 C7 C 0.204879110 0.486073730 0.102347010 C8 C 0.324585860 0.587088960 0.308447680 C9 C 0.016479510 0.507601970 -0.087748540 C10 C 0.280179560 0.276405470 0.234731730 C11 C -0.074838430 0.312596170 -0.158702180 C12 C 0.063156160 0.601955760 -0.051458270 C13 C 0.165361030 0.279060140 -0.014072830 C14 C 0.240057100 0.176532200 0.166308580 C15 C 0.160420220 0.574555620 0.024530390 C16 C 0.106940870 0.496169790 -0.017103130 C17 C 0.178189360 0.270071240 -0.077308870 C18 C 0.105165210 0.291492080 -0.018160110 C19 C 0.170762580 0.172229810 -0.045697460 C20 C 0.203047460 0.281402940 0.101223430 C21 C 0.187877460 0.578595990 -0.109788040 C22 C 0.244069190 0.583306210 0.169180900 C23 C 0.174419150 0.578979020 -0.043896710 C24 C 0.167170480 0.483731700 -0.013014100 C25 C 0.180064740 0.473824920 -0.076624400 C26 C 0.191017290 0.257701670 -0.140638010 C27 C 0.361832240 0.463640300 0.374131370 C28 C -0.076271170 0.508799730 -0.160140460 C29 C 0.193194290 0.453159840 -0.141825220 N1 N 0.318008750 0.175316980 0.301197970 N2 N -0.030748240 0.211265970 -0.124129360 N3 N 0.183762610 0.166973050 -0.109548810 H1 H 0.155705690 0.039934930 0.021713650 H2 H 0.316305590 0.029513700 0.299709940 H3 H 0.058689620 0.037790250 -0.054031430 H4 H -0.031547590 0.065369710 -0.124513540 H5 H 0.062841110 0.759033680 -0.051954510 H6 H 0.238654840 0.019239180 0.165454760 H7 H 0.161811520 0.732230830 0.025364080 H8 H 0.169377810 0.014936880 -0.046510530 H9 H 0.246914520 0.740057770 0.172532370 H10 H 0.176048100 0.735655770 -0.044259520 H11 H 0.182408720 0.021190730 -0.109975730 H12 H 0.198982870 0.520638680 -0.166838660 H13 H -0.111760170 0.584800590 -0.187957590 H14 H 0.393440840 0.532723430 0.428131810 H15 H -0.108413610 0.224801220 -0.184761430 H16 H 0.384682050 0.173973480 0.416570350 H17 H 0.194885160 0.162175830 -0.164156700 O1 O 0.327234730 0.764711970 0.311267150 O2 O 0.189641530 0.756159290 -0.109724150 O3 O -0.030238690 0.801560410 -0.124686000 #END data_TH1_00052 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 53.1378 _cell_length_b 6.9055 _cell_length_c 35.9653 _cell_angle_alpha 90.0 _cell_angle_beta 156.9903 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.205460960 1.033434930 0.317079940 C2 C 0.433523600 0.618732080 0.579123670 C3 C 0.169554590 0.742586070 0.372355940 C4 C 0.322952390 1.041771600 0.452799880 C5 C 0.377447470 0.935809210 0.515395460 C6 C 0.150471420 0.949272890 0.412061150 C7 C 0.190650930 0.742137710 0.335001360 C8 C 0.157399820 0.632831010 0.390699450 C9 C 0.376352450 0.732025030 0.513464150 C10 C 0.171454080 0.946328440 0.374838060 C11 C 0.486560470 0.932113120 0.641424970 C12 C 0.320023430 0.635068740 0.448090570 C13 C 0.153180230 0.952387580 0.220479700 C14 C 0.183008880 1.048917590 0.357318380 C15 C 0.202199410 0.656856130 0.312085420 C16 C 0.266791660 0.738248960 0.386946630 C17 C 0.065212180 0.961604500 0.057559850 C18 C 0.268527320 0.942855430 0.389617670 C19 C 0.110827250 1.059295250 0.141755370 C20 C 0.192431780 0.946740770 0.337705430 C21 C 0.015017890 0.653309330 -0.034531560 C22 C 0.179364280 0.642252200 0.352114750 C23 C 0.106828270 0.652685600 0.135477730 C24 C 0.151379240 0.747785670 0.217712550 C25 C 0.062907290 0.757921560 0.053856010 C26 C -0.022859260 0.974200550 -0.105550630 C27 C 0.148031990 0.753551310 0.410757810 C28 C 0.488688710 0.736158060 0.643241380 C29 C -0.027642100 0.778816920 -0.113865030 N1 N 0.161785090 1.044669190 0.394780070 N2 N 0.432954320 1.030823950 0.579822630 N3 N 0.021924190 1.064783190 -0.022878990 H1 H 0.206829390 1.191295050 0.319176850 H2 H 0.163163840 1.190452130 0.396518320 H3 H 0.324295700 1.199013190 0.454866970 H4 H 0.433631890 1.176642550 0.581084460 H5 H 0.320725440 0.478141910 0.448392320 H6 H 0.184376370 1.206158180 0.359399800 H7 H 0.200835120 0.499234450 0.309997310 H8 H 0.112200360 1.216534380 0.143865950 H9 H 0.177602510 0.485451490 0.350726680 H10 H 0.103806570 0.496066250 0.130319990 H11 H 0.023659350 1.210514610 -0.020069060 H12 H -0.063597700 0.711453250 -0.180250480 H13 H 0.531828210 0.662260830 0.692835720 H14 H 0.138989770 0.682319410 0.424729020 H15 H 0.527051020 1.021763010 0.688492660 H16 H 0.143630300 1.041339320 0.426819680 H17 H -0.054118790 1.069777650 -0.163693870 O1 O 0.155577220 0.455192390 0.388884330 O2 O 0.012225610 0.475808640 -0.039195200 O3 O 0.433527980 0.441000090 0.578560140 #END data_TH1_00053 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 6.8999 _cell_length_b 20.0507 _cell_length_c 18.0667 _cell_angle_alpha 90.0 _cell_angle_beta 95.6732 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.527829920 0.022162330 0.744709760 C2 C 0.931970210 -0.229312980 0.799478450 C3 C 0.752478110 0.079357700 0.539428900 C4 C 0.514612970 -0.103945090 0.774822710 C5 C 0.618031910 -0.164140440 0.787844520 C6 C 0.505247740 0.117529840 0.415278340 C7 C 0.794350020 0.042070920 0.667136760 C8 C 0.840021960 0.098465220 0.470498800 C9 C 0.821348900 -0.166127870 0.785829320 C10 C 0.549428480 0.080390590 0.542398890 C11 C 0.617149610 -0.281426630 0.815662560 C12 C 0.920411770 -0.107111640 0.770602990 C13 C 0.635500000 0.068562920 0.801911100 C14 C 0.468001810 0.062181100 0.608062100 C15 C 0.903594120 0.019820920 0.740660820 C16 C 0.819714100 -0.048316390 0.757877020 C17 C 0.672031690 0.148694770 0.901094130 C18 C 0.615552130 -0.047005190 0.760068650 C19 C 0.551301550 0.108587140 0.851765710 C20 C 0.590202680 0.043328950 0.669377900 C21 C 1.004342170 0.189998400 0.951260290 C22 C 0.873565510 0.059862650 0.603001640 C23 C 0.957280190 0.106492860 0.847932910 C24 C 0.839674350 0.067317090 0.799743750 C25 C 0.875555600 0.147919920 0.899514760 C26 C 0.705253460 0.228970670 1.000442570 C27 C 0.699101850 0.117622130 0.408718540 C28 C 0.812523030 -0.286755770 0.814539090 C29 C 0.901819590 0.230566590 1.001819860 N1 N 0.430635320 0.099595750 0.479747200 N2 N 0.520933490 -0.222301200 0.802825350 N3 N 0.592018470 0.189518330 0.951911480 H1 H 0.370309980 0.023143000 0.746403700 H2 H 0.285388670 0.100299420 0.481997100 H3 H 0.357710190 -0.102946740 0.776502520 H4 H 0.375452070 -0.220764700 0.804235770 H5 H 1.076911390 -0.110301350 0.769437650 H6 H 0.311108370 0.063150230 0.609775080 H7 H 1.060873860 0.018840260 0.738963580 H8 H 0.394393750 0.109555580 0.853435150 H9 H 1.029250220 0.059595620 0.598917840 H10 H 1.114423510 0.107034200 0.848116880 H11 H 0.446355760 0.189994600 0.952943600 H12 H 0.987402880 0.262318650 1.040885160 H13 H 0.884425360 -0.334250460 0.824913460 H14 H 0.753637070 0.132067330 0.356951790 H15 H 0.526028510 -0.323536510 0.826756830 H16 H 0.398372800 0.131603450 0.370001470 H17 H 0.626543470 0.258748100 1.037566270 O1 O 1.016692530 0.097871690 0.466794010 O2 O 1.182100840 0.190039450 0.950735610 O3 O 1.109245890 -0.232074110 0.797940740 #END data_TH1_00054 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 36.4816 _cell_length_b 6.9016 _cell_length_c 24.5862 _cell_angle_alpha 90.0 _cell_angle_beta 122.8265 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.363925040 0.950425290 0.955230500 C2 C 0.404112030 1.353532950 1.188369370 C3 C 0.454710910 1.233109490 0.920208070 C4 C 0.383841280 0.936025130 1.073542440 C5 C 0.393471340 1.039219320 1.129305950 C6 C 0.510659670 1.020987560 0.898561920 C7 C 0.397739350 1.238872530 0.942223140 C8 C 0.485158040 1.340139690 0.908447940 C9 C 0.394004510 1.243142960 1.129850240 C10 C 0.453943450 1.029225450 0.920479310 C11 C 0.412032510 1.037286360 1.239273140 C12 C 0.384782910 1.343044220 1.073879430 C13 C 0.320058010 1.037932220 0.903650170 C14 C 0.424930910 0.929235270 0.931674020 C15 C 0.364704280 1.327325190 0.954988840 C16 C 0.375378850 1.242567970 1.019411210 C17 C 0.244893690 1.039613810 0.815694030 C18 C 0.374948770 1.037788990 1.019505810 C19 C 0.282899250 0.936294380 0.860482060 C20 C 0.397298140 1.034096610 0.942363520 C21 C 0.204971730 1.354058580 0.768018370 C22 C 0.426076720 1.336219340 0.931285610 C23 C 0.283332300 1.343309960 0.859744290 C24 C 0.320456720 1.242712190 0.903489970 C25 C 0.244852610 1.243537510 0.815023060 C26 C 0.169619180 1.037928730 0.727607410 C27 C 0.513049800 1.216691160 0.897660080 C28 C 0.413084770 1.233211450 1.243001720 C29 C 0.167385740 1.233861790 0.724394410 N1 N 0.482162000 0.928149500 0.909565220 N2 N 0.402569490 0.941301810 1.184463960 N3 N 0.206978650 0.941819250 0.771621600 H1 H 0.363600410 0.792430320 0.955332990 H2 H 0.481556890 0.782270460 0.909779810 H3 H 0.383515760 0.778650110 1.073624590 H4 H 0.402172210 0.795388660 1.183967720 H5 H 0.385460070 1.499998280 1.075855440 H6 H 0.424596150 0.771861420 0.931780720 H7 H 0.365031940 1.485081070 0.954888570 H8 H 0.282587700 0.778919350 0.860594160 H9 H 0.427468640 1.493054460 0.930764050 H10 H 0.282238170 1.500268800 0.857980150 H11 H 0.207082010 0.795904840 0.772187630 H12 H 0.137344450 1.305663540 0.689013400 H13 H 0.420682330 1.304912270 1.287064530 H14 H 0.535948900 1.285861530 0.888823640 H15 H 0.418601010 0.945510330 1.279344720 H16 H 0.531110350 0.926917050 0.890651000 H17 H 0.142042700 0.946244040 0.695612610 O1 O 0.486329980 1.517854270 0.908037080 O2 O 0.204282050 1.531864590 0.766650580 O3 O 0.404752490 1.531335740 1.189810590 #END data_TH1_00055 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 35.7943 _cell_length_b 6.9053 _cell_length_c 20.2955 _cell_angle_alpha 90.0 _cell_angle_beta 89.6941 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.126497650 0.537143470 0.221722950 C2 C 0.126909550 0.938903310 -0.029215420 C3 C 0.034213000 0.827397430 0.317122500 C4 C 0.126526370 0.522163610 0.094214570 C5 C 0.126627460 0.625032440 0.034200590 C6 C -0.023799180 0.620191680 0.376203680 C7 C 0.092666650 0.828290960 0.257109900 C8 C 0.003296580 0.936958660 0.349127290 C9 C 0.126798860 0.828855990 0.033764430 C10 C 0.034399970 0.623580250 0.316457500 C11 C 0.126639800 0.622557130 -0.084291070 C12 C 0.126864530 0.928986940 0.094153850 C13 C 0.160599880 0.622092680 0.256229350 C14 C 0.063863670 0.521177190 0.285972910 C15 C 0.126810000 0.913864910 0.222263820 C16 C 0.126764520 0.828828500 0.152774990 C17 C 0.218668210 0.619479920 0.314936790 C18 C 0.126595290 0.624146610 0.152520370 C19 C 0.189058530 0.518392460 0.284938790 C20 C 0.092515600 0.623610410 0.256794660 C21 C 0.250270650 0.931458360 0.347074270 C22 C 0.063887160 0.927994750 0.286889150 C23 C 0.189711540 0.925191960 0.285840550 C24 C 0.160788630 0.826774270 0.256542520 C25 C 0.219194830 0.823280620 0.315589390 C26 C 0.276811600 0.613496440 0.373733990 C27 C -0.025675060 0.815972350 0.378586650 C28 C 0.126806020 0.818370150 -0.088164930 C29 C 0.279012220 0.809186010 0.376075800 N1 N 0.005158560 0.524979970 0.346248570 N2 N 0.126554200 0.526889020 -0.025305890 N3 N 0.247719180 0.519577660 0.344257580 H1 H 0.126364970 0.379223450 0.221496040 H2 H 0.005349590 0.379144000 0.345715090 H3 H 0.126393030 0.364863420 0.094010730 H4 H 0.126429380 0.381048200 -0.024877380 H5 H 0.126992880 1.085856600 0.092142720 H6 H 0.063743260 0.363877020 0.285734620 H7 H 0.126939440 1.071546210 0.222490060 H8 H 0.188916630 0.361092820 0.284708040 H9 H 0.062920630 1.084846940 0.288248750 H10 H 0.190936940 1.081995530 0.287177870 H11 H 0.247285130 0.373755500 0.343733610 H12 H 0.302391700 0.879229520 0.399767760 H13 H 0.126868540 0.889819310 -0.135587940 H14 H -0.048958860 0.887053480 0.402653800 H15 H 0.126565900 0.530627120 -0.127534900 H16 H -0.045052220 0.527928850 0.397807030 H17 H 0.297890700 0.520290980 0.395000300 O1 O 0.002620910 1.114657560 0.350213260 O2 O 0.251232040 1.109120090 0.348174760 O3 O 0.127047180 1.116615030 -0.030629860 #END data_TH1_00056 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 -x,-y,-z 4 +x,-y,1/2+z _cell_length_a 17.8221 _cell_length_b 6.9019 _cell_length_c 20.5911 _cell_angle_alpha 90.0 _cell_angle_beta 98.115 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.249418580 0.048778410 0.997288720 C2 C 0.252753210 -0.344710390 1.246538200 C3 C 0.060869620 -0.243616260 0.883792830 C4 C 0.250945290 0.068055450 1.123080490 C5 C 0.251741860 -0.032838190 1.182716470 C6 C -0.057293080 -0.037562510 0.811868780 C7 C 0.180125490 -0.243245430 0.955963220 C8 C -0.002308120 -0.353901350 0.845772170 C9 C 0.251909800 -0.236734940 1.183946190 C10 C 0.061441220 -0.039693440 0.883729230 C11 C 0.253121190 -0.026374190 1.299652480 C12 C 0.251263200 -0.338941230 1.124734830 C13 C 0.318123440 -0.037808270 0.971099460 C14 C 0.121648350 0.063398050 0.919954740 C15 C 0.249704530 -0.328123620 0.998231190 C16 C 0.250482210 -0.240712250 1.066483840 C17 C 0.435246260 -0.037920190 0.926003540 C18 C 0.250327380 -0.035933570 1.065933140 C19 C 0.375617600 0.064601770 0.948677510 C20 C 0.180008180 -0.038466310 0.955476370 C21 C 0.498701610 -0.351519510 0.902446920 C22 C 0.121316760 -0.343621630 0.920575200 C23 C 0.376563180 -0.342407500 0.949451580 C24 C 0.318317230 -0.242588870 0.971596690 C25 C 0.436122310 -0.241835310 0.926237290 C26 C 0.552523330 -0.034663940 0.880823070 C27 C -0.061302910 -0.233481450 0.809833010 C28 C 0.253325070 -0.222141310 1.304243890 C29 C 0.556783170 -0.230543010 0.879729940 N1 N 0.001875130 0.058323340 0.847486610 N2 N 0.252361230 0.067350090 1.241062170 N3 N 0.493931480 0.060662080 0.903123530 H1 H 0.249295160 0.206774160 0.996893440 H2 H 0.002400910 0.204236100 0.847510660 H3 H 0.250819710 0.225430320 1.122664590 H4 H 0.252235340 0.213239420 1.240066890 H5 H 0.251404310 -0.495810790 1.127334020 H6 H 0.121549360 0.220773920 0.919575700 H7 H 0.249821580 -0.485880480 0.998625520 H8 H 0.375474940 0.221977140 0.948286280 H9 H 0.119198490 -0.500573040 0.919605310 H10 H 0.378891500 -0.499337820 0.948988670 H11 H 0.493189160 0.206568770 0.902999900 H12 H 0.603874080 -0.301715270 0.861784530 H13 H 0.253928240 -0.292025290 1.351327620 H14 H -0.108872610 -0.305101700 0.781192020 H15 H 0.253548020 0.067050760 1.341971220 H16 H -0.100567240 0.054286560 0.785498780 H17 H 0.595123650 0.057592730 0.864152630 O1 O -0.003852150 -0.531702770 0.845214580 O2 O 0.500478170 -0.529305360 0.902237230 O3 O 0.252887430 -0.522450980 1.248628410 #END data_TH1_00057 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 35.8031 _cell_length_b 6.9047 _cell_length_c 20.6731 _cell_angle_alpha 90.0 _cell_angle_beta 90.2721 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.126536940 0.930335170 0.278034560 C2 C 0.250261410 1.324356640 0.154686200 C3 C 0.034237500 1.219375340 0.184154960 C4 C 0.189113150 0.911416040 0.216016800 C5 C 0.218710410 1.012434270 0.186492080 C6 C -0.023706730 1.011380770 0.126362640 C7 C 0.092667560 1.221049680 0.243035660 C8 C 0.003305480 1.328531260 0.152673710 C9 C 0.219197250 1.216251180 0.185671970 C10 C 0.034468730 1.015546910 0.184978810 C11 C 0.276864990 1.006297570 0.128789670 C12 C 0.189685480 1.318251010 0.214768500 C13 C 0.126586610 1.017888000 0.345897840 C14 C 0.063941130 0.913530610 0.214980250 C15 C 0.126773500 1.307085790 0.277168330 C16 C 0.160774800 1.219900140 0.243604690 C17 C 0.126559610 1.019707720 0.462055370 C18 C 0.160627250 1.015203640 0.244095180 C19 C 0.126509650 0.916358610 0.403230120 C20 C 0.092558770 1.016353470 0.243523990 C21 C 0.126741840 1.334102880 0.524031210 C22 C 0.063878010 1.320375780 0.213733550 C23 C 0.126765700 1.323213660 0.402925500 C24 C 0.126715120 1.222586900 0.345465340 C25 C 0.126688220 1.223551450 0.462301330 C26 C 0.126522650 1.018162900 0.578384080 C27 C -0.025625710 1.207149680 0.123863770 C28 C 0.279028960 1.201997510 0.126320850 C29 C 0.126644660 1.214023210 0.582011240 N1 N 0.005261640 0.916549320 0.155828670 N2 N 0.247786940 0.912448950 0.157805890 N3 N 0.126479730 0.922021880 0.520562330 H1 H 0.126437000 0.772402820 0.278394940 H2 H 0.005483760 0.770706110 0.156476390 H3 H 0.189002120 0.754104230 0.216384810 H4 H 0.247380370 0.766616350 0.158446130 H5 H 0.190880650 1.475063610 0.213315620 H6 H 0.063853420 0.756218310 0.215350940 H7 H 0.126871940 1.464779220 0.276803730 H8 H 0.126407590 0.759046100 0.403572090 H9 H 0.062876170 1.477225740 0.212272410 H10 H 0.126861360 1.480113140 0.404758240 H11 H 0.126387330 0.776164580 0.520272240 H12 H 0.126672220 1.285852730 0.628503390 H13 H 0.302399030 1.271983580 0.103006060 H14 H -0.048913970 1.277924480 0.100185460 H15 H 0.297965890 0.913028180 0.107999560 H16 H -0.044929650 0.918827740 0.105239480 H17 H 0.126449810 0.926565460 0.620920020 O1 O 0.002601340 1.506232500 0.151429200 O2 O 0.126842080 1.511841200 0.525261920 O3 O 0.251187550 1.502030080 0.153449480 #END data_TH1_00058 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,-z _cell_length_a 31.6361 _cell_length_b 21.6278 _cell_length_c 6.9047 _cell_angle_alpha 122.1094 _cell_angle_beta 85.8063 _cell_angle_gamma 40.6499 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.087853660 0.095637020 0.073075220 C2 C -0.365492810 0.922233110 2.029088540 C3 C 0.163770450 -0.234342030 -0.224290570 C4 C -0.147352170 0.524612330 0.864518270 C5 C -0.255627050 0.722022220 1.338584780 C6 C 0.201602090 -0.422861990 -0.765763700 C7 C 0.120360060 -0.034272540 0.132199870 C8 C 0.189547080 -0.345543090 -0.312805120 C9 C -0.251916680 0.715152980 1.529659480 C10 C 0.158443050 -0.223782920 -0.408548010 C11 C -0.473974410 1.120195250 2.084645380 C12 C -0.138458920 0.508181050 1.240782350 C13 C 0.192396220 -0.024637520 -0.079964660 C14 C 0.133950340 -0.117944100 -0.322438020 C15 C 0.097188040 0.078415640 0.417727870 C16 C -0.032691590 0.315339580 0.778017240 C17 C 0.367198900 -0.223254260 -0.476356850 C18 C -0.037690300 0.324564500 0.590511010 C19 C 0.275780770 -0.117581810 -0.368501530 C20 C 0.115270550 -0.024844520 -0.054929560 C21 C 0.469314340 -0.344784460 -0.403599580 C22 C 0.144281960 -0.137649130 0.047776300 C23 C 0.286808360 -0.137253640 0.001536120 C24 C 0.197525270 -0.034059640 0.107163660 C25 C 0.373322670 -0.233789350 -0.292321310 C26 C 0.542181710 -0.422036650 -0.876461240 C27 C 0.207984630 -0.438820630 -0.599109460 C28 C -0.476773290 1.125202480 2.290029650 C29 C 0.553168620 -0.437958320 -0.711260000 N1 N 0.177656030 -0.319082770 -0.676148710 N2 N -0.367424680 0.925946910 1.623725650 N3 N 0.452470520 -0.318422860 -0.765481090 H1 H 0.083938380 0.102856840 -0.071399820 H2 H 0.173803700 -0.311335300 -0.807648030 H3 H -0.151212530 0.531729250 0.720470560 H4 H -0.369867530 0.930470920 1.486272470 H5 H -0.138694250 0.508523000 1.398423070 H6 H 0.130041310 -0.110711750 -0.466273270 H7 H 0.101093290 0.071207930 0.561987800 H8 H 0.271860950 -0.110374240 -0.512375260 H9 H 0.148998970 -0.148602220 0.184549920 H10 H 0.294000880 -0.148186400 0.137529660 H11 H 0.447918040 -0.310691750 -0.896777860 H12 H 0.625155160 -0.521016350 -0.805492260 H13 H -0.562560340 1.281598180 2.655550920 H14 H 0.227088480 -0.521979220 -0.676108200 H15 H -0.555678870 1.269231730 2.272819990 H16 H 0.215039400 -0.491120010 -0.978987600 H17 H 0.603599420 -0.490214610 -1.105341420 O1 O 0.194535580 -0.356436420 -0.155151560 O2 O 0.476209060 -0.355767230 -0.246726170 O3 O -0.364176690 0.919718420 2.202220740 #END data_TH1_00059 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,+z 3 1/4-x,1/4+y,1/4+z 4 1/4+x,1/4-y,1/4+z 5 +x,1/2+y,1/2+z 6 -x,1/2-y,1/2+z 7 1/4-x,3/4+y,3/4+z 8 1/4+x,3/4-y,3/4+z 9 1/2+x,+y,1/2+z 10 1/2-x,-y,1/2+z 11 3/4-x,1/4+y,3/4+z 12 3/4+x,1/4-y,3/4+z 13 1/2+x,1/2+y,+z 14 1/2-x,1/2-y,+z 15 3/4-x,3/4+y,1/4+z 16 3/4+x,3/4-y,1/4+z _cell_length_a 41.2773 _cell_length_b 35.8161 _cell_length_c 6.9037 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.486500780 0.873938530 0.464147150 C2 C 0.362178990 0.874690310 0.072806000 C3 C 0.532929370 0.965744090 0.169966770 C4 C 0.423850380 0.874491070 0.484450620 C5 C 0.394101680 0.874668590 0.384072590 C6 C 0.562603650 1.023441470 0.374793700 C7 C 0.503286070 0.907600380 0.171518190 C8 C 0.548476270 0.996500360 0.059086630 C9 C 0.393402840 0.874508520 0.180239700 C10 C 0.533086000 0.965551020 0.373838880 C11 C 0.335854450 0.875196900 0.391493520 C12 C 0.422853650 0.874171830 0.077574850 C13 C 0.503182840 0.839703710 0.377711630 C14 C 0.518272890 0.936239960 0.477497930 C15 C 0.485871350 0.873640990 0.087352250 C16 C 0.451911170 0.873999720 0.175300280 C17 C 0.531914130 0.781403130 0.377815340 C18 C 0.452272460 0.874160720 0.380020440 C19 C 0.517476240 0.811126870 0.480198540 C20 C 0.503617500 0.907743500 0.376239510 C21 C 0.546898320 0.749687660 0.064421540 C22 C 0.517757220 0.936230760 0.070587500 C23 C 0.516952010 0.810488610 0.073306130 C24 C 0.502850290 0.839522920 0.172989300 C25 C 0.531749760 0.780883100 0.173959520 C26 C 0.560697370 0.723026980 0.381286420 C27 C 0.563314670 1.025314190 0.178889200 C28 C 0.333484590 0.875057340 0.195815740 C29 C 0.561378770 0.720825890 0.185470610 N1 N 0.548034960 0.994633970 0.471238870 N2 N 0.365080230 0.875008910 0.484712790 N3 N 0.546497670 0.752231730 0.476477690 H1 H 0.486764540 0.874065010 0.622097970 H2 H 0.548118560 0.994438880 0.617116490 H3 H 0.424124030 0.874618120 0.641780560 H4 H 0.365637520 0.875125090 0.630555430 H5 H 0.421492120 0.874059850 -0.079232050 H6 H 0.518529570 0.936354260 0.634829290 H7 H 0.485607830 0.873517760 -0.070359790 H8 H 0.517736660 0.811262620 0.637529090 H9 H 0.518055440 0.937197600 -0.086341500 H10 H 0.517234230 0.809264960 -0.083575540 H11 H 0.546587390 0.752661310 0.622341730 H12 H 0.572804860 0.697355890 0.114405060 H13 H 0.310000590 0.875214520 0.126336150 H14 H 0.575032650 1.048477030 0.106817830 H15 H 0.314813310 0.875463940 0.485240740 H16 H 0.573493480 1.044578630 0.466188970 H17 H 0.571324040 0.701859610 0.473595340 O1 O 0.548589770 0.997178690 -0.118680760 O2 O 0.547015200 0.748729890 -0.113310950 O3 O 0.361061280 0.874567280 -0.104870680 #END data_TH1_00060 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 6.9062 _cell_length_b 20.9314 _cell_length_c 20.8918 _cell_angle_alpha 90.0 _cell_angle_beta 121.4396 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.857543400 0.025899490 0.249230220 C2 C 1.255506940 0.268872720 0.245734280 C3 C 1.444675740 -0.066076330 0.432455840 C4 C 0.843692170 0.149546030 0.249338070 C5 C 0.945568250 0.207649360 0.248449700 C6 C 1.428491800 -0.122705180 0.550341880 C7 C 1.255439890 -0.008374840 0.315116520 C8 C 1.653555430 -0.096943110 0.493752930 C9 C 1.146540080 0.207899730 0.246690350 C10 C 1.242550650 -0.065261990 0.433496130 C11 C 0.944059530 0.322542780 0.248499220 C12 C 1.244829820 0.149260570 0.245834040 C13 C 0.830044410 -0.007913890 0.180153940 C14 C 1.045473150 -0.035863120 0.375065310 C15 C 1.228997510 0.025056210 0.245986780 C16 C 1.145641620 0.092505480 0.246702130 C17 C 0.637617410 -0.065319140 0.063555360 C18 C 0.943819700 0.092925590 0.248463380 C19 C 0.634472710 -0.035901050 0.123721500 C20 C 1.053560600 -0.007896100 0.316841330 C21 C 0.842761120 -0.097005300 -0.002077310 C22 C 1.447623200 -0.037093230 0.372192700 C23 C 1.034552180 -0.037122330 0.119585070 C24 C 1.031801830 -0.008390940 0.178353430 C25 C 0.837399330 -0.066127370 0.061082470 C26 C 0.441612200 -0.122809190 -0.053170520 C27 C 1.628164210 -0.125164470 0.552747550 C28 C 1.137156420 0.326133180 0.246807570 C29 C 0.627901530 -0.125262450 -0.058948950 N1 N 1.240170200 -0.093821520 0.492876760 N2 N 0.849261050 0.265430820 0.249306990 N3 N 0.443864350 -0.093907190 0.005907060 H1 H 0.701837130 0.026253180 0.250593360 H2 H 1.095358750 -0.093183430 0.493506200 H3 H 0.688600700 0.149876830 0.250698210 H4 H 0.705466830 0.265138790 0.250570150 H5 H 1.399530180 0.151077850 0.244487980 H6 H 0.890339860 -0.035499030 0.376399550 H7 H 1.384478350 0.024703390 0.244631810 H8 H 0.479409950 -0.035544080 0.125098880 H9 H 1.605848800 -0.038535150 0.373043380 H10 H 1.185582090 -0.038560860 0.116035200 H11 H 0.301104870 -0.093273110 0.007791420 H12 H 0.620720600 -0.148488130 -0.106387590 H13 H 1.207988530 0.372054790 0.246208740 H14 H 1.774173260 -0.148366070 0.598991070 H15 H 0.853763550 0.364550490 0.249306840 H16 H 1.406395280 -0.143397640 0.593643580 H17 H 0.280542990 -0.143526720 -0.094855710 O1 O 1.831446630 -0.098139640 0.493875000 O2 O 1.015277060 -0.098229510 -0.005241840 O3 O 1.430779370 0.270093850 0.244224560 #END data_TH1_00061 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 10.5088 _cell_length_b 6.9035 _cell_length_c 35.3482 _cell_angle_alpha 90.0 _cell_angle_beta 89.9126 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.441690480 0.062377090 0.875299640 C2 C -0.041224920 0.468959200 0.874423690 C3 C 0.625210650 0.354236790 0.968316390 C4 C 0.195376160 0.049807970 0.875335970 C5 C 0.079911780 0.153831410 0.875114630 C6 C 0.737207340 0.147975230 1.027320040 C7 C 0.510550300 0.354144280 0.909147140 C8 C 0.686830840 0.464337700 0.999461270 C9 C 0.079936720 0.357699920 0.874663500 C10 C 0.623066680 0.150382500 0.968405020 C11 C -0.148936280 0.153599310 0.875147310 C12 C 0.196989870 0.456705840 0.874439240 C13 C 0.509412030 0.145452190 0.840640370 C14 C 0.564382030 0.047465220 0.938720850 C15 C 0.444337900 0.439156260 0.874469860 C16 C 0.309775820 0.355419680 0.874656320 C17 C 0.624007580 0.139618170 0.781824160 C18 C 0.308413240 0.150705650 0.875106650 C19 C 0.565019470 0.040152880 0.811954770 C20 C 0.509071030 0.149432100 0.909579110 C21 C 0.688063220 0.449905940 0.749387630 C22 C 0.567875810 0.454350230 0.938142420 C23 C 0.568498510 0.446997250 0.810738920 C24 C 0.510888110 0.350164080 0.840170220 C25 C 0.626142570 0.343430290 0.781012990 C26 C 0.738763750 0.130408270 0.722936540 C27 C 0.742599380 0.343820120 1.028951920 C28 C -0.155584500 0.349520890 0.874713560 C29 C 0.744162070 0.326014780 0.720440740 N1 N 0.679564990 0.052259160 0.998138230 N2 N -0.035427930 0.056797010 0.875343530 N3 N 0.680824320 0.038084520 0.752533420 H1 H 0.440580300 -0.095567060 0.875649250 H2 H 0.677920820 -0.093604350 0.998143690 H3 H 0.194313190 -0.107516620 0.875685400 H4 H -0.035220960 -0.089078090 0.875668490 H5 H 0.193773260 0.613641940 0.874096250 H6 H 0.563252770 -0.109859180 0.939057210 H7 H 0.445445710 0.596861770 0.874123870 H8 H 0.563904310 -0.117170360 0.812312870 H9 H 0.571145720 0.611244800 0.938906920 H10 H 0.571771550 0.603763990 0.809283970 H11 H 0.679185330 -0.107742640 0.753171820 H12 H 0.790708340 0.394775270 0.696663270 H13 H -0.246866430 0.421880990 0.874569630 H14 H 0.788888230 0.415305980 1.052423370 H15 H -0.232842330 0.062471640 0.875362670 H16 H 0.778088750 0.056055640 1.048958610 H17 H 0.779885100 0.036014900 0.701711680 O1 O 0.689666810 0.642077990 0.999902920 O2 O 0.690961690 0.627549320 0.748171660 O3 O -0.043200650 0.646730120 0.874042680 #END data_TH1_00062 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 12.4213 _cell_length_b 6.8997 _cell_length_c 30.6601 _cell_angle_alpha 90.0 _cell_angle_beta 99.527 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.186306610 0.467885870 0.386648860 C2 C 0.565743610 0.893018640 0.351730830 C3 C -0.064915600 0.755941120 0.295512680 C4 C 0.381880430 0.464746970 0.367682840 C5 C 0.472536780 0.573206960 0.359366290 C6 C -0.216196210 0.547349840 0.236286250 C7 C 0.091071930 0.758229610 0.354155740 C8 C -0.149313640 0.864764290 0.265044720 C9 C 0.470630370 0.777103730 0.360443350 C10 C -0.060929570 0.552127390 0.294686300 C11 C 0.654109830 0.581738830 0.341777880 C12 C 0.376830340 0.871641540 0.369948260 C13 C 0.169666570 0.547208880 0.431573130 C14 C 0.019450460 0.450426620 0.323734360 C15 C 0.180714570 0.844617840 0.388834370 C16 C 0.288272210 0.766021860 0.378071800 C17 C 0.143403480 0.534988040 0.507379830 C18 C 0.291250880 0.561330570 0.376890740 C19 C 0.158279090 0.438783040 0.468241690 C20 C 0.094163350 0.553544010 0.352986680 C21 C 0.124576020 0.841789230 0.550114870 C22 C 0.012558880 0.857247110 0.325781130 C23 C 0.152099890 0.845541810 0.471013690 C24 C 0.166619600 0.751893020 0.432785460 C25 C 0.140218740 0.738735400 0.509028890 C26 C 0.117130850 0.519382010 0.583270960 C27 C -0.224556140 0.743086480 0.235378770 C28 C 0.657572780 0.777943070 0.342301490 C29 C 0.113302830 0.714739800 0.587067730 N1 N -0.137279280 0.452828990 0.264861500 N2 N 0.564948950 0.480575660 0.349992920 N3 N 0.131677090 0.430261830 0.544841180 H1 H 0.188649130 0.309961580 0.385730650 H2 H -0.134276140 0.306996760 0.264327820 H3 H 0.384178460 0.307440580 0.366770170 H4 H 0.566132280 0.334671770 0.349237030 H5 H 0.377925930 1.028723460 0.370524320 H6 H 0.021815430 0.293122490 0.322831500 H7 H 0.178372750 1.002303640 0.389747620 H8 H 0.160608960 0.281480290 0.467315110 H9 H 0.007290920 1.014076720 0.325592320 H10 H 0.149268920 1.002168080 0.473354320 H11 H 0.133980450 0.284487230 0.543586630 H12 H 0.101680690 0.780925450 0.617926380 H13 H 0.729323690 0.853809420 0.335664150 H14 H -0.287907480 0.813612620 0.212374390 H15 H 0.721523130 0.493811460 0.334846860 H16 H -0.271333630 0.454579640 0.214506520 H17 H 0.108916180 0.422672580 0.610355370 O1 O -0.154126190 1.042449840 0.265247930 O2 O 0.121535850 1.019319140 0.552211820 O3 O 0.565652760 1.070891130 0.352502720 #END data_TH1_00063 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 20.1916 _cell_length_b 6.9046 _cell_length_c 35.5776 _cell_angle_alpha 90.0 _cell_angle_beta 82.2361 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.249989420 0.732432620 0.375043490 C2 C 0.504952880 1.119026090 0.375157840 C3 C 0.178123510 1.032161230 0.282140800 C4 C 0.378130190 0.709786520 0.374579820 C5 C 0.439151270 0.809027070 0.374620260 C6 C 0.131251640 0.830916300 0.223135030 C7 C 0.224455100 1.027050690 0.341272760 C8 C 0.154084380 1.144897420 0.251036530 C9 C 0.440903340 1.012786860 0.375107480 C10 C 0.177392970 0.828326890 0.282013400 C11 C 0.558310090 0.799426510 0.374192500 C12 C 0.380813670 1.116531480 0.375551260 C13 C 0.207659700 0.818046650 0.409927900 C14 C 0.200299450 0.722898740 0.311659320 C15 C 0.251873990 1.109117410 0.375944440 C16 C 0.321211270 1.019917090 0.375510940 C17 C 0.134652570 0.816585000 0.469100530 C18 C 0.320147740 0.815257470 0.375022070 C19 C 0.171261860 0.714922150 0.438769360 C20 C 0.223448180 0.822388030 0.340802110 C21 C 0.096814470 1.129154260 0.501788660 C22 C 0.202075820 1.129709550 0.312314820 C23 C 0.172901560 1.121688240 0.440063970 C24 C 0.208659650 1.022708710 0.410436830 C25 C 0.135224150 1.020372860 0.469952390 C26 C 0.061514740 0.811755440 0.528344480 C27 C 0.130606350 1.026887840 0.221541480 C28 C 0.563467800 0.994970470 0.374649420 C29 C 0.059931490 1.007466380 0.530889770 N1 N 0.153794860 0.732730970 0.252280250 N2 N 0.498367910 0.707323110 0.374175110 N3 N 0.097522860 0.717270380 0.498551500 H1 H 0.249200030 0.574528020 0.374664030 H2 H 0.153316390 0.586876920 0.252247020 H3 H 0.377321850 0.552503090 0.374200740 H4 H 0.496997680 0.561534990 0.373824710 H5 H 0.383848150 1.273251460 0.375916430 H6 H 0.199522660 0.565612700 0.311293220 H7 H 0.252663260 1.266783400 0.376320210 H8 H 0.170482680 0.557637980 0.438381470 H9 H 0.201982790 1.286659620 0.311580690 H10 H 0.172304310 1.278498550 0.441555290 H11 H 0.097185010 0.571456320 0.497883630 H12 H 0.030954330 1.077966030 0.554823850 H13 H 0.611625420 1.063554750 0.374648560 H14 H 0.112462560 1.100359630 0.198098420 H15 H 0.601211300 0.704912960 0.373816190 H16 H 0.114012830 0.740837200 0.201492590 H17 H 0.034444720 0.718978970 0.549681790 O1 O 0.154335270 1.322662710 0.250628930 O2 O 0.096657440 1.306816180 0.503043270 O3 O 0.507523470 1.296620530 0.375566820 #END data_TH1_00064 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 -x,-y,-z 4 +x,-y,1/2+z _cell_length_a 18.1837 _cell_length_b 6.9044 _cell_length_c 24.4955 _cell_angle_alpha 90.0 _cell_angle_beta 58.0903 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.229593690 0.045847020 0.041564240 C2 C 0.309075370 -0.352723980 -0.191920870 C3 C 0.410430690 -0.238269130 0.078380440 C4 C 0.268823060 0.062461780 -0.076521760 C5 C 0.287874400 -0.039644620 -0.132380470 C6 C 0.521600800 -0.027193290 0.101861590 C7 C 0.297078810 -0.243055840 0.054893820 C8 C 0.471087290 -0.345774700 0.090719120 C9 C 0.289077970 -0.243476390 -0.133297940 C10 C 0.408758740 -0.034458170 0.078474530 C11 C 0.324443750 -0.035648880 -0.242158040 C12 C 0.270984020 -0.344388070 -0.077604810 C13 C 0.142584760 -0.042266180 0.092024310 C14 C 0.350961570 0.065985600 0.066724790 C15 C 0.231412040 -0.330906570 0.041114150 C16 C 0.252380040 -0.244974240 -0.023044190 C17 C -0.006608160 -0.045040210 0.178339770 C18 C 0.251378850 -0.040275430 -0.022763010 C19 C 0.068754810 0.058794910 0.134573990 C20 C 0.296055390 -0.038359050 0.055128810 C21 C -0.085622890 -0.359952940 0.224554390 C22 C 0.353530720 -0.340845870 0.066374050 C23 C 0.069907780 -0.348068570 0.134555840 C24 C 0.143523760 -0.246966990 0.091808130 C25 C -0.006542710 -0.248891450 0.178626370 C26 C -0.156022200 -0.044450640 0.264789650 C27 C 0.526495580 -0.222855050 0.102455170 C28 C 0.326664110 -0.231425570 -0.246239810 C29 C -0.160314150 -0.240346010 0.267585560 N1 N 0.464833120 0.066092710 0.090302960 N2 N 0.305726790 0.059268760 -0.187265570 N3 N -0.081936430 0.052167820 0.221770080 H1 H 0.228835430 0.203780640 0.041751790 H2 H 0.463525430 0.211920380 0.090348340 H3 H 0.268063590 0.219775330 -0.076315040 H4 H 0.304834530 0.205114160 -0.186502410 H5 H 0.272436120 -0.501242240 -0.079865330 H6 H 0.350183610 0.223298570 0.066906680 H7 H 0.232176130 -0.488601220 0.040924920 H8 H 0.068023020 0.216108960 0.134751070 H9 H 0.356411730 -0.497638540 0.066635170 H10 H 0.067849150 -0.504987180 0.136000990 H11 H -0.081836430 0.198031440 0.221480700 H12 H -0.219891510 -0.312559110 0.302177100 H13 H 0.341687380 -0.302270860 -0.290359520 H14 H 0.572106940 -0.292387560 0.111748100 H15 H 0.337316720 0.056842340 -0.281993420 H16 H 0.562224490 0.066487880 0.110474470 H17 H -0.210824990 0.046800030 0.296356100 O1 O 0.473545400 -0.523433770 0.090824390 O2 O -0.086863610 -0.537705610 0.225572840 O3 O 0.310471000 -0.530428650 -0.193685510 #END data_TH1_00065 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,1/2+y,1/2-z 4 1/2-x,-y,1/2+z _cell_length_a 20.0951 _cell_length_b 18.0039 _cell_length_c 6.9059 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.271068180 0.244153400 0.979173840 C2 C 0.023232560 0.306915780 1.377147270 C3 C 0.327058310 0.041038110 1.267705800 C4 C 0.145544100 0.276130040 0.962294550 C5 C 0.086258340 0.291131710 1.064256970 C6 C 0.362234310 -0.085648620 1.059458750 C7 C 0.291596250 0.169222200 1.269670410 C8 C 0.345832780 -0.027043520 1.376689080 C9 C 0.085450960 0.291167980 1.268051290 C10 C 0.326926210 0.041971100 1.063913460 C11 C -0.030420240 0.320796640 1.060014470 C12 C 0.144728520 0.275992240 1.369071520 C13 C 0.318654670 0.301381890 1.065773380 C14 C 0.309045600 0.106845630 0.962061170 C15 C 0.270900630 0.243874920 1.355861220 C16 C 0.202637110 0.261335630 1.269798350 C17 C 0.399958390 0.399133660 1.065990610 C18 C 0.202767010 0.261478050 1.065135570 C19 C 0.358663940 0.349507940 0.963473490 C20 C 0.291673780 0.169414950 1.065008700 C21 C 0.443702950 0.451663890 1.379468190 C22 C 0.309064870 0.105854200 1.368836320 C23 C 0.358923560 0.349739040 1.370251570 C24 C 0.318590350 0.301262650 1.270437390 C25 C 0.400366890 0.399585440 1.269790280 C26 C 0.481388220 0.497014990 1.062841430 C27 C 0.363392850 -0.090265360 1.255184500 C28 C -0.034597550 0.321698590 1.255747910 C29 C 0.484155040 0.500301540 1.258612640 N1 N 0.344654720 -0.021900460 0.964787650 N2 N 0.027842850 0.306068000 0.965236940 N3 N 0.440800920 0.448246070 0.967517180 H1 H 0.271137520 0.244266800 0.821268040 H2 H 0.344526580 -0.021107620 0.818970530 H3 H 0.145634560 0.276235160 0.805008830 H4 H 0.028534320 0.306008700 0.819418690 H5 H 0.142455730 0.276432300 1.525893550 H6 H 0.309107350 0.106984370 0.804775360 H7 H 0.270829820 0.243755870 1.513528200 H8 H 0.358724420 0.349603200 0.806187600 H9 H 0.309668780 0.103331360 1.525654360 H10 H 0.360392100 0.351465820 1.527094400 H11 H 0.440429300 0.447826240 0.821692990 H12 H 0.516787890 0.539503400 1.329786430 H13 H -0.081430560 0.333538820 1.326481620 H14 H 0.377521600 -0.141507290 1.325831430 H15 H -0.072834390 0.331651850 0.967449610 H16 H 0.375116370 -0.132018110 0.966816100 H17 H 0.511060190 0.532693760 0.970675500 O1 O 0.346239130 -0.028976150 1.554356620 O2 O 0.444785730 0.452897330 1.557153850 O3 O 0.021505410 0.307183180 1.554817680 #END data_TH1_00066 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 +z,+x,+y 3 +y,+z,+x 4 -x,-y,-z 5 -z,-x,-y 6 -y,-z,-x _cell_length_a 17.1749 _cell_length_b 17.1749 _cell_length_c 17.1749 _cell_angle_alpha 104.9361 _cell_angle_beta 104.9361 _cell_angle_gamma 104.9361 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.751421020 0.084797220 0.418043800 C2 C 0.799797830 0.432507760 0.420779700 C3 C 0.750410100 0.117940750 0.675399680 C4 C 0.703036360 0.188136820 0.346520480 C5 C 0.716861060 0.273566040 0.349435990 C6 C 0.620168820 0.009050230 0.706669360 C7 C 0.812494510 0.158457070 0.574260290 C8 C 0.754175800 0.133132440 0.765752820 C9 C 0.784588340 0.342156050 0.417026520 C10 C 0.682813870 0.050222560 0.606807010 C11 C 0.675675620 0.373433130 0.286807340 C12 C 0.838487640 0.324352140 0.481855430 C13 C 0.839348630 0.077626790 0.423465650 C14 C 0.679897700 0.036403890 0.521378750 C15 C 0.877052270 0.210426340 0.543677290 C16 C 0.825089160 0.241013980 0.479116890 C17 C 0.940186690 0.016147770 0.383525280 C18 C 0.756844710 0.172723180 0.410877060 C19 C 0.854761040 0.013254080 0.369677400 C20 C 0.744255400 0.090214880 0.505967510 C21 C 1.099125070 0.087473170 0.466479850 C22 C 0.815237230 0.171845070 0.657598840 C23 C 0.990975350 0.148585400 0.505128470 C24 C 0.907640420 0.145864110 0.491712460 C25 C 1.008777190 0.083739350 0.451249680 C26 C 1.040042410 -0.046550050 0.342416730 C27 C 0.683307600 0.072928950 0.775502450 C28 C 0.739565920 0.442263240 0.349938080 C29 C 1.108872290 0.016581100 0.406306180 N1 N 0.619107530 -0.002717020 0.624524390 N2 N 0.663911540 0.291286550 0.285739900 N3 N 0.957901060 -0.047581990 0.330612590 H1 H 0.698754420 0.032134500 0.365380780 H2 H 0.570801740 -0.051132540 0.575345970 H3 H 0.650582380 0.135662170 0.294077150 H4 H 0.615487590 0.242110130 0.237440520 H5 H 0.890036880 0.378565890 0.533006070 H6 H 0.627450140 -0.016043860 0.468901960 H7 H 0.929634850 0.263010280 0.596264180 H8 H 0.802286000 -0.039195930 0.317230480 H9 H 0.866389010 0.223390410 0.711815180 H10 H 1.045187280 0.199729010 0.556686670 H11 H 0.908723640 -0.095885640 0.282193820 H12 H 1.173082110 0.015588080 0.413981430 H13 H 0.747201320 0.506478360 0.348979520 H14 H 0.682337860 0.080573070 0.839715170 H15 H 0.630329210 0.379413790 0.233665890 H16 H 0.567014140 -0.036282740 0.712646310 H17 H 1.046018240 -0.099721740 0.297105160 O1 O 0.812561100 0.191837240 0.826434770 O2 O 1.159806200 0.145851180 0.525192510 O3 O 0.858479500 0.493191740 0.479186130 #END data_TH1_00067 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,-z _cell_length_a 14.7767 _cell_length_b 6.9016 _cell_length_c 20.6623 _cell_angle_alpha 59.8609 _cell_angle_beta 116.1602 _cell_angle_gamma 136.771 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.493614570 0.639168270 0.248781770 C2 C 1.004275670 1.059404070 0.246560510 C3 C 0.349553160 -0.169118030 0.432409650 C4 C 0.749074890 1.062567450 0.249614590 C5 C 0.871329530 1.156564980 0.249028720 C6 C 0.253481890 -0.300392620 0.550687400 C7 C 0.443430330 0.164221760 0.314749770 C8 C 0.301431660 -0.451873830 0.493837020 C9 C 0.875942110 0.962760440 0.247199910 C10 C 0.346986840 0.029081030 0.433521570 C11 C 1.108945770 1.539004290 0.249748180 C12 C 0.756658850 0.673134630 0.245967410 C13 C 0.410525500 0.529648530 0.179096840 C14 C 0.392852030 0.296569020 0.374965820 C15 C 0.499440120 0.276633640 0.245402410 C16 C 0.637248190 0.581005600 0.246539930 C17 C 0.266385530 0.484653070 0.061512730 C18 C 0.634004090 0.777854730 0.248374810 C19 C 0.338092070 0.606094050 0.122216930 C20 C 0.440299600 0.361308030 0.316548340 C21 C 0.193431700 0.158779820 -0.004764960 C22 C 0.398619050 -0.096754560 0.371948070 C23 C 0.343602300 0.214360550 0.117928350 C24 C 0.413643290 0.332659270 0.177222170 C25 C 0.268652800 0.288239770 0.058960230 C26 C 0.121968410 0.442786770 -0.056198870 C27 C 0.253217900 -0.500483390 0.553033510 C28 C 1.120306040 1.363900850 0.248009310 C29 C 0.119936400 0.252798980 -0.062082550 N1 N 0.298649180 -0.042731360 0.493097580 N2 N 0.988882450 1.441433060 0.250256610 N3 N 0.192528320 0.556928780 0.003405500 H1 H 0.491173710 0.791137600 0.250201920 H2 H 0.296902570 0.099408390 0.493777950 H3 H 0.746599600 1.213866250 0.251031420 H4 H 0.985349480 1.579726350 0.251568840 H5 H 0.763571060 0.529340900 0.244577390 H6 H 0.390440000 0.448009630 0.376356770 H7 H 0.501879340 0.124887690 0.243990560 H8 H 0.335674690 0.757457910 0.123651230 H9 H 0.399266560 -0.253996900 0.372748120 H10 H 0.343299420 0.062550650 0.114303270 H11 H 0.191046440 0.697509290 0.005347790 H12 H 0.063122970 0.166272300 -0.109942710 H13 H 1.216735300 1.447577320 0.247653080 H14 H 0.216835470 -0.702344640 0.599379280 H15 H 1.193996020 1.765748910 0.250832440 H16 H 0.218062510 -0.332659330 0.594138430 H17 H 0.068007700 0.515140200 -0.098209900 O1 O 0.302886320 -0.627540940 0.493899560 O2 O 0.194114060 -0.012929150 -0.008007550 O3 O 1.010376980 0.893715940 0.244996200 #END data_TH1_00068 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 38.6154 _cell_length_b 6.9101 _cell_length_c 20.1672 _cell_angle_alpha 90.0 _cell_angle_beta 114.2492 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.124957590 0.955837640 0.127876580 C2 C 0.125328210 0.556942300 0.381179980 C3 C 0.031749280 0.661567850 -0.040863740 C4 C 0.124669660 0.972108230 0.255949940 C5 C 0.124769980 0.869929450 0.316546850 C6 C -0.027366020 0.865976460 -0.146920880 C7 C 0.091035690 0.663347330 0.066016970 C8 C 0.000540000 0.550669710 -0.097411010 C9 C 0.125215450 0.666263780 0.317580010 C10 C 0.031665590 0.865251020 -0.040505070 C11 C 0.124503130 0.873611990 0.435577850 C12 C 0.125556660 0.565591580 0.257195430 C13 C 0.159820390 0.871799880 0.120589270 C14 C 0.061411130 0.968929450 0.013373250 C15 C 0.125779540 0.579394090 0.128429500 C16 C 0.125457800 0.665076170 0.198004600 C17 C 0.218987020 0.875858630 0.107898800 C18 C 0.125011800 0.869606690 0.197665160 C19 C 0.188680380 0.976135340 0.114202210 C20 C 0.090608010 0.867877760 0.065752880 C21 C 0.251606210 0.564891850 0.101509050 C22 C 0.061980480 0.562397540 0.013386500 C23 C 0.189889650 0.569643800 0.114731790 C24 C 0.160286380 0.667269750 0.120885480 C25 C 0.219796120 0.672217190 0.108121390 C26 C 0.278225670 0.883287410 0.095170420 C27 C -0.029006050 0.670246920 -0.150369630 C28 C 0.124924610 0.677985920 0.440042090 C29 C 0.280729690 0.687793010 0.095012330 N1 N 0.001875970 0.962445510 -0.093961580 N2 N 0.124425780 0.968606280 0.376042930 N3 N 0.248455670 0.976413540 0.101378290 H1 H 0.124611250 1.113641120 0.127643610 H2 H 0.001874160 1.108188210 -0.093601400 H3 H 0.124323550 1.129292040 0.255694650 H4 H 0.124105100 1.114332880 0.375184990 H5 H 0.125891960 0.408860390 0.259670760 H6 H 0.061078050 1.126114080 0.013162850 H7 H 0.126122250 0.421829060 0.128660010 H8 H 0.188325490 1.133318610 0.113967100 H9 H 0.061210550 0.405610810 0.011603070 H10 H 0.191347960 0.412983160 0.114717860 H11 H 0.247818420 1.122120300 0.101230690 H12 H 0.304646440 0.618382520 0.090007350 H13 H 0.124973100 0.607074330 0.487889770 H14 H -0.052525770 0.598151040 -0.192945780 H15 H 0.124204450 0.965913990 0.478751300 H16 H -0.049045150 0.957203140 -0.185770680 H17 H 0.299580140 0.976951520 0.090401220 O1 O 0.000092960 0.373064400 -0.098640840 O2 O 0.252823420 0.387381240 0.101569510 O3 O 0.125702180 0.379378360 0.383110190 #END data_TH1_00069 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,1/2+z 3 1/2-x,1/2+y,1/2+z 4 1/2+x,1/2-y,+z _cell_length_a 20.9314 _cell_length_b 6.8995 _cell_length_c 17.6887 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.474531320 0.532332530 0.192842850 C2 C 0.230904190 0.131995520 0.192827150 C3 C 0.566056830 0.243248490 0.005678540 C4 C 0.350908760 0.548218300 0.192839410 C5 C 0.292638020 0.445684140 0.192829420 C6 C 0.623036040 0.451513980 -0.111319810 C7 C 0.508340260 0.241460230 0.123917930 C8 C 0.596752740 0.134068820 -0.057044410 C9 C 0.292056280 0.241693430 0.192831860 C10 C 0.565573770 0.447232500 0.006400520 C11 C 0.177748280 0.448992280 0.192777890 C12 C 0.350532830 0.141055700 0.192836820 C13 C 0.508198850 0.446304820 0.261729230 C14 C 0.536334480 0.549270170 0.066172880 C15 C 0.474762150 0.155292770 0.192839250 C16 C 0.407450920 0.240887000 0.192843430 C17 C 0.565595130 0.447201700 0.379275710 C18 C 0.407363580 0.445741550 0.192846400 C19 C 0.536348100 0.549248150 0.319510360 C20 C 0.508194280 0.446313450 0.123957600 C21 C 0.596766980 0.134032310 0.442718830 C22 C 0.536903300 0.142113590 0.065534170 C23 C 0.536907980 0.142095570 0.320145520 C24 C 0.508343140 0.241449730 0.261765850 C25 C 0.566071950 0.243218230 0.379997690 C26 C 0.623081690 0.451469740 0.496979760 C27 C 0.625177530 0.255598970 -0.115444590 C28 C 0.173839540 0.253042850 0.192781010 C29 C 0.625216360 0.255554510 0.501103980 N1 N 0.594300390 0.546362110 -0.052583110 N2 N 0.235015950 0.544326680 0.192806370 N3 N 0.594338980 0.546326350 0.438249350 H1 H 0.474434360 0.690386030 0.192840820 H2 H 0.593899320 0.692316560 -0.051950700 H3 H 0.350833690 0.705651300 0.192835020 H4 H 0.235545070 0.690286370 0.192800310 H5 H 0.348460530 -0.015930780 0.192830330 H6 H 0.536226120 0.706703120 0.066194590 H7 H 0.474858620 -0.002521730 0.192835110 H8 H 0.536246850 0.706681010 0.319488590 H9 H 0.538090460 -0.014854440 0.063314500 H10 H 0.538091340 -0.014872930 0.322361320 H11 H 0.593942030 0.692280980 0.437616860 H12 H 0.648322860 0.184761720 0.548310540 H13 H 0.127801620 0.181866580 0.192754610 H14 H 0.648269010 0.184814790 -0.162663300 H15 H 0.135889910 0.541302290 0.192754100 H16 H 0.643883410 0.544178690 -0.154155140 H17 H 0.643945930 0.544127950 0.539805440 O1 O 0.597660560 -0.043767550 -0.058710900 O2 O 0.597702180 -0.043803780 0.444365020 O3 O 0.229394160 -0.045854430 0.192804660 #END data_TH1_00070 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 20.1564 _cell_length_b 6.9095 _cell_length_c 35.521 _cell_angle_alpha 90.0 _cell_angle_beta 83.3598 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.251055390 1.189128880 0.125704310 C2 C 0.506799320 1.574725300 0.124799670 C3 C 0.176503460 1.480487160 0.031747890 C4 C 0.379349640 1.166122340 0.125477610 C5 C 0.440564810 1.265119640 0.125250990 C6 C 0.127521990 1.274267160 -0.026577110 C7 C 0.224736060 1.480542500 0.090910510 C8 C 0.151577790 1.590410180 0.000248110 C9 C 0.442543680 1.468742490 0.125036800 C10 C 0.175558750 1.276819300 0.032323160 C11 C 0.559878220 1.255174320 0.125004040 C12 C 0.382484620 1.572595970 0.125047880 C13 C 0.209834180 1.277898040 0.160214790 C14 C 0.199312270 1.174070680 0.062339050 C15 C 0.253357230 1.565564100 0.125306890 C16 C 0.322692930 1.476218850 0.125267330 C17 C 0.138555040 1.281918040 0.219257850 C18 C 0.321402650 1.271694980 0.125483830 C19 C 0.174172310 1.177535890 0.189345530 C20 C 0.223503030 1.276017070 0.091145300 C21 C 0.101996770 1.597238420 0.250795980 C22 C 0.201529050 1.580584270 0.061592270 C23 C 0.176271990 1.584062270 0.189237380 C24 C 0.211061390 1.482426280 0.160018240 C25 C 0.139363030 1.485604630 0.219406480 C26 C 0.067143800 1.282579750 0.278383660 C27 C 0.127027300 1.469928890 -0.028846610 C28 C 0.565258450 1.450576730 0.124792150 C29 C 0.065838060 1.478353390 0.280249650 N1 N 0.150903600 1.178711350 0.002913010 N2 N 0.499751600 1.163307230 0.125230420 N3 N 0.102183070 1.185418880 0.248983620 H1 H 0.250091020 1.031328750 0.125869130 H2 H 0.150273730 1.032981480 0.003382580 H3 H 0.378366950 1.008942920 0.125640640 H4 H 0.498218850 1.017617230 0.125381730 H5 H 0.385695750 1.729205310 0.124875670 H6 H 0.198361580 1.016889740 0.062515110 H7 H 0.254321110 1.723125530 0.125139230 H8 H 0.173218520 1.020354860 0.189499800 H9 H 0.201574100 1.737333550 0.060316930 H10 H 0.175881080 1.740872080 0.190185650 H11 H 0.101674340 1.039671890 0.248819060 H12 H 0.037633610 1.551007440 0.303886670 H13 H 0.613558220 1.518974490 0.124614140 H14 H 0.108203490 1.541290390 -0.052548120 H15 H 0.602734750 1.160595370 0.125007250 H16 H 0.109492640 1.182377450 -0.047913790 H17 H 0.040601120 1.191861510 0.299991720 O1 O 0.151998770 1.767984970 -0.000772380 O2 O 0.102060770 1.774859530 0.251436290 O3 O 0.509568660 1.752196210 0.124598620 #END data_TH1_00071 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 12.1378 _cell_length_b 6.9057 _cell_length_c 52.6865 _cell_angle_alpha 90.0 _cell_angle_beta 35.739 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.870152360 0.761436740 0.361078700 C2 C 1.561709190 0.371598360 0.202674770 C3 C 0.753877830 0.466971850 0.453316090 C4 C 1.218522370 0.782435540 0.281397690 C5 C 1.384012210 0.682419020 0.243490160 C6 C 0.677343170 0.671502880 0.512063040 C7 C 0.829179050 0.468759010 0.394525250 C8 C 0.714987620 0.355999990 0.484202950 C9 C 1.388016310 0.478652030 0.242464460 C10 C 0.752340230 0.670783530 0.453522910 C11 C 1.707941590 0.690489720 0.169410220 C12 C 1.224306090 0.375686840 0.279858200 C13 C 0.725276300 0.674783480 0.369958090 C14 C 0.789388630 0.774530510 0.424090780 C15 C 0.873876750 0.384756240 0.360026720 C16 C 1.062663840 0.473059250 0.316885320 C17 C 0.476500150 0.674470670 0.385545950 C18 C 1.060532220 0.677717030 0.317481250 C19 C 0.601980940 0.777034550 0.377905530 C20 C 0.827185600 0.673418250 0.395076670 C21 C 0.345320670 0.360947190 0.393084410 C22 C 0.792979100 0.367742310 0.423276620 C23 C 0.604654410 0.370263430 0.376853340 C24 C 0.727218120 0.470123180 0.369391660 C25 C 0.476987390 0.470674170 0.385071810 C26 C 0.227313810 0.677523530 0.401174050 C27 C 0.676628060 0.475649580 0.513572020 C28 C 1.721232370 0.494894200 0.166264210 C29 C 0.220516920 0.481752540 0.401174490 N1 N 0.713820930 0.768036140 0.483121650 N2 N 1.545349720 0.783355330 0.206644480 N3 N 0.350690630 0.772894030 0.393647270 H1 H 0.868594260 0.919339610 0.361520200 H2 H 0.712791390 0.913870740 0.483212770 H3 H 1.216911480 0.939717590 0.281851780 H4 H 1.542169640 0.929150200 0.207451980 H5 H 1.231974310 0.218939870 0.278022550 H6 H 0.787852350 0.931814160 0.424518620 H7 H 0.875438010 0.227092080 0.359586790 H8 H 0.600456720 0.934317370 0.378345900 H9 H 0.793093950 0.210856470 0.423946820 H10 H 0.601499470 0.213421510 0.376712320 H11 H 0.350584950 0.918716010 0.393971700 H12 H 0.121275340 0.410541230 0.407244070 H13 H 1.851880460 0.425697220 0.136349350 H14 H 0.647266070 0.403505750 0.536849580 H15 H 1.824907650 0.784445720 0.142711510 H16 H 0.649170910 0.762784860 0.533614830 H17 H 0.135738790 0.769652620 0.407117130 O1 O 0.715722940 0.178283330 0.484525620 O2 O 0.343528760 0.183262700 0.392820700 O3 O 1.568045910 0.193984820 0.201138190 #END data_TH1_00072 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,+z 3 1/4-x,1/4+y,1/4+z 4 1/4+x,1/4-y,1/4+z 5 +x,1/2+y,1/2+z 6 -x,1/2-y,1/2+z 7 1/4-x,3/4+y,3/4+z 8 1/4+x,3/4-y,3/4+z 9 1/2+x,+y,1/2+z 10 1/2-x,-y,1/2+z 11 3/4-x,1/4+y,3/4+z 12 3/4+x,1/4-y,3/4+z 13 1/2+x,1/2+y,+z 14 1/2-x,1/2-y,+z 15 3/4-x,3/4+y,1/4+z 16 3/4+x,3/4-y,1/4+z _cell_length_a 36.5876 _cell_length_b 40.1476 _cell_length_c 6.9018 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.370795630 0.510731870 0.376083350 C2 C 0.400142460 0.385204630 -0.009525290 C3 C 0.270370650 0.538227420 0.090317480 C4 C 0.386231750 0.447901170 0.399291840 C5 C 0.393231190 0.417850200 0.300285370 C6 C 0.208586880 0.556831370 0.300403600 C7 C 0.333343380 0.520182250 0.086553650 C8 C 0.236682550 0.547405280 -0.017743150 C9 C 0.392799380 0.416749260 0.096469320 C10 C 0.271276860 0.538856010 0.294156880 C11 C 0.407525710 0.359408090 0.310409030 C12 C 0.385268550 0.446102480 -0.007568360 C13 C 0.398891010 0.534118760 0.284971160 C14 C 0.303373650 0.530108400 0.395128770 C15 C 0.369831000 0.509360660 -0.000710670 C16 C 0.378429330 0.475454290 0.088817510 C17 C 0.447205040 0.574581570 0.277093600 C18 C 0.378949150 0.476218770 0.293536250 C19 C 0.422902230 0.554380470 0.383534670 C20 C 0.333887830 0.520920400 0.291272840 C21 C 0.472480260 0.595280820 -0.040607410 C22 C 0.301992660 0.528729440 -0.011752390 C23 C 0.422123410 0.553118990 -0.023400150 C24 C 0.398382760 0.533387060 0.080246710 C25 C 0.446980900 0.574088120 0.073189130 C26 C 0.495590540 0.615118710 0.272572320 C27 C 0.205888560 0.556752420 0.104684680 C28 C 0.407528560 0.356646330 0.114826070 C29 C 0.496785140 0.615826420 0.076476800 N1 N 0.240114490 0.548212400 0.394208320 N2 N 0.400642100 0.388922100 0.402279360 N3 N 0.471695410 0.595244940 0.371751300 H1 H 0.371198340 0.511306230 0.534034010 H2 H 0.240824450 0.548645070 0.540057320 H3 H 0.386629090 0.448484010 0.556621230 H4 H 0.400934970 0.389766860 0.548107560 H5 H 0.385134650 0.444427890 -0.164323650 H6 H 0.303787460 0.530676790 0.552458910 H7 H 0.369426020 0.508786400 -0.158422180 H8 H 0.423294650 0.554948320 0.540866250 H9 H 0.300408590 0.528501200 -0.168581510 H10 H 0.422632570 0.553313650 -0.180432120 H11 H 0.471808060 0.595558540 0.517657990 H12 H 0.516004720 0.631823980 0.002205810 H13 H 0.413074210 0.332941020 0.046431010 H14 H 0.180558070 0.563698110 0.034736090 H15 H 0.412957050 0.338474700 0.405139750 H16 H 0.186009040 0.563700390 0.393724410 H17 H 0.513427380 0.630201100 0.361973020 O1 O 0.235342580 0.547005540 -0.195434970 O2 O 0.472699870 0.595212300 -0.218451880 O3 O 0.399879280 0.383732200 -0.187162330 #END data_TH1_00073 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,-z _cell_length_a 6.9075 _cell_length_b 12.7635 _cell_length_c 45.4279 _cell_angle_alpha 58.8555 _cell_angle_beta 125.6404 _cell_angle_gamma 71.5774 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.328450110 0.881346090 0.770524860 C2 C -0.694693010 1.479650240 0.702044760 C3 C -0.824941970 1.167751170 0.589486280 C4 C 0.016551730 1.191787720 0.733832370 C5 C -0.234617750 1.334695240 0.717506630 C6 C -1.178511040 1.359555730 0.472786560 C7 C -0.270515100 0.980781260 0.705527530 C8 C -1.223046340 1.263287410 0.528932650 C9 C -0.429157480 1.329758130 0.719152620 C10 C -0.628882080 1.173325930 0.588340940 C11 C -0.535612120 1.622983720 0.683453680 C12 C -0.369715070 1.179985610 0.737341510 C13 C 0.748997200 0.601044430 0.858781150 C14 C -0.251370010 1.082189420 0.646067600 C15 C -0.027716030 0.868969030 0.773944170 C16 C -0.124700190 1.040394120 0.753287630 C17 C 1.606216960 0.127502230 1.008050030 C18 C 0.068919930 1.047020630 0.751442210 C19 C 1.267189340 0.371641970 0.931224550 C20 C -0.076831290 0.987451750 0.703706120 C21 C 1.772615280 -0.138390090 1.091462930 C22 C -0.638945830 1.069803020 0.649139980 C23 C 0.887229490 0.355705370 0.935728100 C24 C 0.555764350 0.594164180 0.860687950 C25 C 1.418796450 0.117893380 1.010818820 C26 C 2.467809900 -0.346602720 1.157493010 C27 C -1.382947420 1.359619400 0.470520250 C28 C -0.731337070 1.626637690 0.684045310 C29 C 2.312801090 -0.369657190 1.164509620 N1 N -0.812677660 1.269835960 0.529560390 N2 N -0.293796750 1.482313670 0.699567770 N3 N 2.129516410 -0.106855100 1.082045490 H1 H 0.477731780 0.886544900 0.769087450 H2 H -0.671845470 1.273638980 0.528854860 H3 H 0.165290030 1.196918840 0.732404300 H4 H -0.154326880 1.485575410 0.698418520 H5 H -0.523774620 1.180282680 0.738118500 H6 H -0.102563370 1.087330830 0.644659060 H7 H -0.176809840 0.863796230 0.775372360 H8 H 1.415754120 0.376887440 0.929769200 H9 H -0.797634580 1.068135890 0.648389330 H10 H 0.755117080 0.341608030 0.939968810 H11 H 2.262777780 -0.099514920 1.079917430 H12 H 2.589883460 -0.562200660 1.225105650 H13 H -0.920585490 1.739904380 0.671038500 H14 H -1.671896290 1.431939830 0.424828160 H15 H -0.559101800 1.730884760 0.670230620 H16 H -1.292464300 1.430327730 0.429910430 H17 H 2.867360530 -0.516118890 1.211040620 O1 O -1.398903550 1.260115600 0.528907770 O2 O 1.616687390 -0.150921270 1.095174830 O3 O -0.867102640 1.477929110 0.703155630 #END data_TH1_00074 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 10.5544 _cell_length_b 17.5951 _cell_length_c 21.509 _cell_angle_alpha 90.0 _cell_angle_beta 142.1994 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.999202750 0.250039370 0.277862030 C2 C 0.900968180 0.250032030 -0.028232250 C3 C 0.601973390 0.061876870 0.171370660 C4 C 1.165718130 0.250039510 0.232922590 C5 C 1.135523360 0.250031520 0.156293340 C6 C 0.738189540 -0.055746640 0.300728800 C7 C 0.670621950 0.180747410 0.145752790 C8 C 0.456672630 -0.001180570 0.129493890 C9 C 0.934724240 0.250034600 0.053241270 C10 C 0.804064960 0.062602090 0.273963340 C11 C 1.278959840 0.249983120 0.108755400 C12 C 0.763967930 0.250038170 0.027568400 C13 C 0.873145970 0.319291730 0.248928080 C14 C 0.940533530 0.122693180 0.312864630 C15 C 0.626468640 0.250036870 0.087948360 C16 C 0.793143000 0.250042830 0.102256210 C17 C 0.804006170 0.437462220 0.273964040 C18 C 0.995611760 0.250045190 0.205457060 C19 C 0.940493600 0.377379290 0.312864160 C20 C 0.873160900 0.180786670 0.248927860 C21 C 0.456616070 0.501243120 0.129491070 C22 C 0.537636700 0.122052300 0.107918070 C23 C 0.537611630 0.378019050 0.107915820 C24 C 0.670607210 0.319329150 0.145751330 C25 C 0.601922740 0.438188660 0.171368990 C26 C 0.738086380 0.555791160 0.300737600 C27 C 0.542045510 -0.059892860 0.202912770 C28 C 1.090163240 0.249986970 0.008330910 C29 C 0.541950390 0.559937870 0.202918690 N1 N 0.866941600 0.003303310 0.336222520 N2 N 1.303266240 0.250009760 0.181326680 N3 N 0.866856180 0.496748660 0.336230360 H1 H 1.155451570 0.250036850 0.357472950 H2 H 1.011609610 0.003938660 0.409605790 H3 H 1.321327290 0.250034640 0.312230190 H4 H 1.446804550 0.250003210 0.255110970 H5 H 0.611419710 0.250032170 -0.052433860 H6 H 1.096183280 0.122714540 0.392157930 H7 H 0.470456490 0.250033180 0.008457670 H8 H 1.096134560 0.377356930 0.392160480 H9 H 0.381130070 0.119821260 0.029321040 H10 H 0.381109130 0.380247080 0.029317000 H11 H 1.011519330 0.496112390 0.409615450 H12 H 0.443828060 0.607395250 0.177139020 H13 H 1.076020450 0.249962000 -0.047256160 H14 H 0.443950580 -0.107363390 0.177129210 H15 H 1.421215130 0.249960150 0.137348690 H16 H 0.804292730 -0.098810900 0.356355720 H17 H 0.804162050 0.598843930 0.356370100 O1 O 0.279892340 -0.002855420 0.040260450 O2 O 0.279802660 0.502898590 0.040269550 O3 O 0.727124350 0.250009990 -0.118508020 #END data_TH1_00075 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 +z,+x,+y 3 +y,+z,+x 4 -x,-y,-z 5 -z,-x,-y 6 -y,-z,-x _cell_length_a 26.1811 _cell_length_b 26.1811 _cell_length_c 26.1811 _cell_angle_alpha 119.2353 _cell_angle_beta 119.2353 _cell_angle_gamma 119.2353 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.302944490 0.923295600 0.008849890 C2 C 0.002287260 0.398952020 -0.385282700 C3 C -0.069093060 0.649796040 -0.193619010 C4 C 0.369575980 0.875785670 0.027343340 C5 C 0.290876620 0.743605180 -0.073687250 C6 C 0.087705780 0.866844480 0.067839220 C7 C -0.018657360 0.638613420 -0.249674450 C8 C -0.206091250 0.545877720 -0.273742260 C9 C 0.086971950 0.539756690 -0.277165140 C10 C 0.135416730 0.853215730 0.009534900 C11 C 0.341325460 0.688012410 -0.067904790 C12 C -0.037738920 0.469308130 -0.378809010 C13 C 0.219661560 0.866468160 -0.110024850 C14 C 0.263957590 0.950250340 0.083887680 C15 C -0.074474170 0.547186760 -0.367266160 C16 C 0.038809850 0.598097750 -0.280444090 C17 C 0.225374940 0.916845940 -0.165539510 C18 C 0.243854900 0.802466190 -0.076092700 C19 C 0.325075950 0.993480190 -0.035061790 C20 C 0.186419260 0.842956740 -0.045340370 C21 C -0.085509930 0.631158420 -0.508388830 C22 C -0.143892500 0.544154450 -0.321980210 C23 C -0.082459010 0.587601160 -0.441523530 C24 C 0.014602150 0.662135110 -0.314396590 C25 C 0.021216770 0.713670050 -0.369370620 C26 C 0.234463020 0.970660770 -0.217767210 C27 C -0.110230860 0.671745500 -0.125703600 C28 C 0.146833690 0.490482780 -0.263290310 C29 C 0.038519940 0.776966190 -0.415182540 N1 N 0.208595060 0.956786390 0.135495530 N2 N 0.413235770 0.812497720 0.025956520 N3 N 0.327011600 1.040555850 -0.094958290 H1 H 0.461156060 1.080958170 0.166517840 H2 H 0.354976410 1.102328430 0.280802860 H3 H 0.527157010 1.032839900 0.184392950 H4 H 0.559086500 0.958412750 0.171548880 H5 H -0.193994450 0.311597010 -0.535362120 H6 H 0.421558570 1.107291900 0.240925710 H7 H -0.232447850 0.389761370 -0.524692790 H8 H 0.482663410 1.150517890 0.121996380 H9 H -0.302001430 0.387754550 -0.477545730 H10 H -0.239496300 0.431955960 -0.599171630 H11 H 0.473086150 1.185884260 0.050942910 H12 H -0.030415080 0.726227170 -0.508456410 H13 H 0.094491500 0.395859490 -0.333294110 H14 H -0.201941750 0.604888920 -0.174641410 H15 H 0.450877740 0.758665390 0.025085080 H16 H 0.161545570 0.962682310 0.179938740 H17 H 0.328964640 1.081123150 -0.145887410 O1 O -0.384836040 0.368605750 -0.450378520 O2 O -0.263466120 0.454466210 -0.686580500 O3 O -0.175082040 0.220707870 -0.562652530 #END data_TH1_00076 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 36.2862 _cell_length_b 6.9081 _cell_length_c 24.1603 _cell_angle_alpha 90.0 _cell_angle_beta 121.0529 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.138358030 0.527320790 0.792870150 C2 C 0.294858570 0.125314020 0.976247250 C3 C 0.047768070 0.237148630 0.829508500 C4 C 0.217839430 0.542083750 0.886308100 C5 C 0.255268060 0.439158670 0.930159700 C6 C -0.008588680 0.444242410 0.853281800 C7 C 0.104873190 0.236280760 0.805955410 C8 C 0.017390320 0.127620000 0.841747050 C9 C 0.255578860 0.235419480 0.930234330 C10 C 0.048264380 0.440880420 0.829826940 C11 C 0.329123060 0.441437130 1.017004120 C12 C 0.217953700 0.135430070 0.885867990 C13 C 0.128338140 0.442536530 0.728150690 C14 C 0.077204370 0.543253260 0.818151010 C15 C 0.138091440 0.150757450 0.792025850 C16 C 0.181393270 0.235643580 0.843035530 C17 C 0.111320760 0.445368880 0.618018110 C18 C 0.181513810 0.440239640 0.843464940 C19 C 0.120046470 0.546301700 0.674245320 C20 C 0.105037640 0.440875380 0.806408270 C21 C 0.101913800 0.133640490 0.557871310 C22 C 0.076603670 0.136606340 0.817358400 C23 C 0.119667000 0.139674130 0.672735900 C24 C 0.128187680 0.237940920 0.727655780 C25 C 0.111072710 0.241655070 0.616884220 C26 C 0.094273030 0.451570870 0.507733820 C27 C -0.010724220 0.248543020 0.853657440 C28 C 0.331575420 0.245699440 1.019606540 C29 C 0.093537160 0.255971170 0.503429190 N1 N 0.019850110 0.539426700 0.841800750 N2 N 0.292340200 0.537162800 0.973887110 N3 N 0.102847350 0.545339950 0.562979320 H1 H 0.138469310 0.685174540 0.793226240 H2 H 0.020260440 0.685201590 0.842004710 H3 H 0.217936040 0.699317930 0.886647870 H4 H 0.292044510 0.682943460 0.973750880 H5 H 0.219235930 -0.021377450 0.887157720 H6 H 0.077326800 0.700487430 0.818501140 H7 H 0.137979500 -0.006857650 0.791674060 H8 H 0.120156980 0.703535290 0.674614740 H9 H 0.075416040 -0.020180490 0.817442410 H10 H 0.119232060 -0.017059460 0.670303450 H11 H 0.103041080 0.691099710 0.563898610 H12 H 0.086644670 0.186045700 0.459030770 H13 H 0.361146560 0.174201720 1.054280370 H14 H -0.033578660 0.177481640 0.862903820 H15 H 0.356058610 0.533257310 1.048809830 H16 H -0.029207990 0.536457350 0.862025330 H17 H 0.088132070 0.544817620 0.467809250 O1 O 0.016469330 -0.050004700 0.841690730 O2 O 0.101535560 -0.043943540 0.555912720 O3 O 0.295770110 -0.052325890 0.977084050 #END data_TH1_00077 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,-z _cell_length_a 6.9001 _cell_length_b 23.3646 _cell_length_c 11.2879 _cell_angle_alpha 130.3537 _cell_angle_beta 114.9172 _cell_angle_gamma 70.1257 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.836989510 0.750827570 0.762576320 C2 C 0.858892120 0.742575290 0.243658830 C3 C 1.219213170 0.935850860 1.171850050 C4 C 0.632754360 0.749035640 0.508194300 C5 C 0.644659320 0.746993770 0.383810670 C6 C 1.075342360 1.055769310 1.443076490 C7 C 1.159224030 0.816944960 0.905985910 C8 C 1.359435590 0.997721890 1.308553800 C9 C 0.844338640 0.744746830 0.374285490 C10 C 1.018077060 0.937358010 1.178279320 C11 C 0.466103940 0.745251120 0.146991070 C12 C 1.032507820 0.744570730 0.490811340 C13 C 0.988270710 0.681693710 0.743043100 C14 C 0.886442540 0.878375730 1.047950600 C15 C 1.208051330 0.746703420 0.747675280 C16 C 1.021195800 0.746564800 0.612298360 C17 C 1.101119060 0.565342420 0.715627130 C18 C 0.819647500 0.748805150 0.620471730 C19 C 0.942862320 0.625622240 0.733615230 C20 C 0.957595760 0.819147750 0.913992730 C21 C 1.470709850 0.499110590 0.688433250 C22 C 1.287489940 0.874560580 1.033306240 C23 C 1.344175630 0.620536070 0.717371870 C24 C 1.189915220 0.679414760 0.734938050 C25 C 1.302566450 0.562394550 0.707393190 C26 C 1.210825620 0.448872300 0.688339360 C27 C 1.270317960 1.057771960 1.444620200 C28 C 0.652800960 0.743038600 0.130929450 C29 C 1.407626780 0.442644840 0.679632940 N1 N 0.951314630 0.997749530 1.314778560 N2 N 0.459751530 0.747179660 0.268988670 N3 N 1.060637800 0.508048820 0.705790340 H1 H 0.681440860 0.752559920 0.768826770 H2 H 0.807339100 0.998711490 1.319120760 H3 H 0.477848660 0.750763900 0.514467510 H4 H 0.317048030 0.748793500 0.276042360 H5 H 1.183695740 0.742824030 0.480139790 H6 H 0.731491890 0.880077400 1.054122730 H7 H 1.363362880 0.744979840 0.741441250 H8 H 0.787912960 0.627367410 0.739856010 H9 H 1.443140290 0.875074050 1.032106040 H10 H 1.500807730 0.616624230 0.710659920 H11 H 0.916386910 0.510272820 0.711710650 H12 H 1.522990850 0.395139510 0.665835900 H13 H 0.652534850 0.741551610 0.033081890 H14 H 1.364637400 1.104474060 1.547963370 H15 H 0.311473420 0.745619500 0.064432280 H16 H 1.006508270 1.099853390 1.543018860 H17 H 1.161086540 0.407493030 0.682020830 O1 O 1.535300890 0.997450350 1.305239540 O2 O 1.647353820 0.495534440 0.681064820 O3 O 1.031447590 0.740624890 0.233315940 #END data_TH1_00078 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,-z _cell_length_a 15.8036 _cell_length_b 18.033 _cell_length_c 11.4859 _cell_angle_alpha 90.0 _cell_angle_beta 23.0629 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.721951280 0.931294610 0.827606100 C2 C 0.739311420 0.931275490 1.310467110 C3 C 1.150324370 0.747697190 0.217057900 C4 C 0.514008330 0.931292880 1.286511010 C5 C 0.524871620 0.931282070 1.395379260 C6 C 1.032805680 0.632934820 0.216088850 C7 C 1.062364040 0.863680250 0.422305200 C8 C 1.306091910 0.686169360 0.000352130 C9 C 0.725839000 0.931281180 1.198260200 C10 C 0.947708040 0.748408690 0.417989420 C11 C 0.342954440 0.931232890 1.810679920 C12 C 0.916357330 0.931283760 0.890247810 C13 C 0.859443760 0.998864330 0.622833190 C14 C 0.801272880 0.807042090 0.622496700 C15 C 1.095433760 0.931284980 0.458582910 C16 C 0.906065570 0.931291230 0.783591580 C17 C 0.947816460 1.114166440 0.417832320 C18 C 0.703202950 0.931297460 0.983954040 C19 C 0.801346200 1.055543870 0.622392160 C20 C 0.859411600 0.863722470 0.622876590 C21 C 1.306210150 1.176393160 0.000197840 C22 C 1.205084820 0.806408990 0.222851060 C23 C 1.205140440 1.056160320 0.222782300 C24 C 1.062395450 0.998896940 0.422266010 C25 C 1.150422720 1.114871340 0.216923540 C26 C 1.032993400 1.229623190 0.215799740 C27 C 1.230015100 0.628885580 0.017089380 C28 C 0.530790830 0.931232810 1.633346380 C29 C 1.230193420 1.233665510 0.016823370 N1 N 0.894268370 0.690552220 0.411769050 N2 N 0.337656410 0.931261720 1.698378500 N3 N 0.894422600 1.172015680 0.411529450 H1 H 0.565388680 0.931295170 0.982299790 H2 H 0.749206340 0.691174920 0.555738180 H3 H 0.358093810 0.931291120 1.440520220 H4 H 0.194035510 0.931258110 1.839016500 H5 H 1.068490970 0.931274870 0.744376540 H6 H 0.645306630 0.807065930 0.776625320 H7 H 1.251759100 0.931278360 0.304124370 H8 H 0.645391140 1.055525080 0.776495130 H9 H 1.362268130 0.804229140 0.065307480 H10 H 1.362318850 1.058331280 0.065251290 H11 H 0.749366680 1.171397640 0.555484090 H12 H 1.336185130 1.279969570 -0.135190260 H13 H 0.529642910 0.931206280 1.728961980 H14 H 1.335963630 0.582566780 -0.134849230 H15 H 0.186517120 0.931211500 2.050956240 H16 H 0.973514160 0.590918400 0.231813240 H17 H 0.973744800 1.271632690 0.231445710 O1 O 1.483492540 0.684531810 -0.176568430 O2 O 1.483653460 1.178005050 -0.176821070 O3 O 0.912966110 0.931250560 1.142205140 #END data_TH1_00079 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,-z _cell_length_a 14.199 _cell_length_b 18.017 _cell_length_c 10.5924 _cell_angle_alpha 90.0 _cell_angle_beta 27.7639 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.724035680 0.212879350 0.825682730 C2 C 0.426978440 0.458226040 0.876038720 C3 C 0.510779560 0.029089960 0.854146390 C4 C 0.793295890 0.337242870 0.628785420 C5 C 0.715438040 0.395925970 0.647704060 C6 C 0.768270460 -0.085800570 0.476526870 C7 C 0.460225770 0.145205460 1.023620730 C8 C 0.426946840 -0.032518260 0.876213650 C9 C 0.510792770 0.396637080 0.854045730 C10 C 0.715426030 0.029805790 0.647798860 C11 C 0.768329530 0.511487590 0.476247720 C12 C 0.384492870 0.337868560 1.041772720 C13 C 0.580205940 0.212877480 1.109129320 C14 C 0.793294790 0.088504360 0.628825560 C15 C 0.345227990 0.212875700 1.208960190 C16 C 0.460221210 0.280546330 1.023614320 C17 C 0.483147930 0.212837730 1.442712140 C18 C 0.666019290 0.280510510 0.815428470 C19 C 0.635480550 0.212860160 1.168902410 C20 C 0.666024910 0.145246640 0.815428770 C21 C 0.115636340 0.212813260 1.941607170 C22 C 0.384486680 0.087867280 1.041832080 C23 C 0.225886910 0.212857450 1.584607280 C24 C 0.374358120 0.212875430 1.317483330 C25 C 0.277605350 0.212837060 1.652128080 C26 C 0.389338950 0.212782480 1.773338920 C27 C 0.573133070 -0.089860340 0.669850130 C28 C 0.573195260 0.515541380 0.669558950 C29 C 0.189066540 0.212779190 1.984236690 N1 N 0.839345690 -0.028112720 0.463384510 N2 N 0.839376710 0.453827150 0.463214400 N3 N 0.533587850 0.212809970 1.509775200 H1 H 0.882832570 0.212879350 0.665006590 H2 H 0.985725920 -0.027487900 0.315904730 H3 H 0.951461570 0.337220050 0.468766490 H4 H 0.985758770 0.453202650 0.315728390 H5 H 0.227708360 0.340046200 1.198175150 H6 H 0.951458520 0.088527860 0.468813620 H7 H 0.186675210 0.212873020 1.369379710 H8 H 0.793668190 0.212855150 1.008808300 H9 H 0.227693740 0.085679110 1.198263860 H10 H 0.066332590 0.212850570 1.750488980 H11 H 0.680754270 0.212809670 1.359604970 H12 H 0.078595660 0.212750140 2.190553300 H13 H 0.521570050 0.561890000 0.674479650 H14 H 0.521488210 -0.136229910 0.674851560 H15 H 0.879111320 0.553532640 0.321237150 H16 H 0.879036200 -0.127860330 0.321581040 H17 H 0.446738610 0.212758800 1.801026270 O1 O 0.248969010 -0.034141080 1.054611530 O2 O -0.064416260 0.212789190 2.127106350 O3 O 0.249005540 0.459842880 1.054419530 #END data_TH1_00080 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,+y,1/2-z 4 1/2-x,1/2-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,-y,1/2+z 8 1/2+x,1/2+y,1/2-z _cell_length_a 18.1299 _cell_length_b 13.8188 _cell_length_c 20.292 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.249982500 0.478796120 0.723414840 C2 C 0.249990460 0.281929010 0.471009970 C3 C 0.432591050 0.333328330 0.817016870 C4 C 0.249983950 0.488254900 0.595945630 C5 C 0.249991890 0.437782380 0.535556620 C6 C 0.546744800 0.436602310 0.876365430 C7 C 0.317228180 0.333151910 0.757480340 C8 C 0.493787180 0.278436890 0.848375270 C9 C 0.249987800 0.335942590 0.534390870 C10 C 0.431888330 0.435177940 0.817084270 C11 C 0.250040280 0.440853580 0.417060190 C12 C 0.249983090 0.284974410 0.594428740 C13 C 0.182772380 0.435430790 0.757904280 C14 C 0.373570980 0.486485490 0.787208490 C15 C 0.249982890 0.290547660 0.722607350 C16 C 0.249978400 0.334114180 0.653415050 C17 C 0.068087500 0.435172670 0.817110930 C18 C 0.249977200 0.436393530 0.653893030 C19 C 0.126398750 0.486481380 0.787225670 C20 C 0.317191190 0.435431320 0.757897850 C21 C 0.006186240 0.278432390 0.848396170 C22 C 0.374190750 0.283196330 0.786666080 C23 C 0.125775660 0.283194350 0.786674070 C24 C 0.182734960 0.333150470 0.757485010 C25 C 0.067381400 0.333323460 0.817037100 C26 C -0.046751120 0.436596590 0.876420070 C27 C 0.550767590 0.338760740 0.878030950 C28 C 0.250035550 0.343069690 0.412485030 C29 C -0.050776550 0.338755220 0.878078650 N1 N 0.489437820 0.484314070 0.846989170 N2 N 0.250014230 0.487743840 0.476394590 N3 N 0.010550350 0.484309390 0.847035050 H1 H 0.249985790 0.557709120 0.723753130 H2 H 0.488822010 0.557190090 0.846980220 H3 H 0.249989540 0.566857800 0.596304790 H4 H 0.250021380 0.560610980 0.477345130 H5 H 0.249988090 0.206620970 0.591855870 H6 H 0.373551100 0.565088780 0.787533290 H7 H 0.249985610 0.211754010 0.722269210 H8 H 0.126421300 0.565084540 0.787557820 H9 H 0.376355120 0.204811760 0.787455280 H10 H 0.123612500 0.204809720 0.787459410 H11 H 0.011168640 0.557185430 0.847030360 H12 H -0.096834490 0.303126140 0.901716660 H13 H 0.250059950 0.308102150 0.364800800 H14 H 0.596836970 0.303133520 0.901652280 H15 H 0.250063580 0.487458610 0.374140420 H16 H 0.588538790 0.482608480 0.898125360 H17 H -0.088533470 0.482601680 0.898198460 O1 O 0.495411630 0.189636810 0.848818490 O2 O 0.004578650 0.189632200 0.848867650 O3 O 0.250010900 0.193152050 0.468959200 #END data_TH1_00081 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 -x,-y,-z 4 +x,-y,1/2+z _cell_length_a 10.5093 _cell_length_b 6.9084 _cell_length_c 35.8161 _cell_angle_alpha 90.0 _cell_angle_beta 90.257 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.054754330 0.555293860 0.376803300 C2 C 0.540255790 0.954334800 0.376455040 C3 C -0.128723830 0.842090450 0.284105600 C4 C 0.300961740 0.539034290 0.376822960 C5 C 0.417088550 0.641249590 0.376730560 C6 C -0.243214610 0.632898330 0.226504100 C7 C -0.012895110 0.845085150 0.342503090 C8 C -0.190250240 0.950487660 0.253029610 C9 C 0.418385350 0.844974150 0.376550990 C10 C -0.127894510 0.638377730 0.284643010 C11 C 0.645911010 0.637578660 0.376714810 C12 C 0.301986190 0.945668080 0.376460810 C13 C -0.011733720 0.642128970 0.410746440 C14 C -0.069286220 0.537083140 0.314255340 C15 C 0.054549880 0.931845750 0.376467310 C16 C 0.188555250 0.846147770 0.376549200 C17 C -0.125181430 0.642801070 0.468797310 C18 C 0.188590520 0.641558430 0.376732250 C19 C -0.067441100 0.540089510 0.439372770 C20 C -0.012742800 0.640497390 0.342704260 C21 C -0.186585260 0.956411470 0.499850970 C22 C -0.070148090 0.943706410 0.313578970 C23 C -0.068275770 0.946723770 0.439325550 C24 C -0.011882090 0.846719530 0.410582940 C25 C -0.125987640 0.846530250 0.468973060 C26 C -0.238810070 0.640108500 0.526928990 C27 C -0.247377580 0.828517710 0.224293180 C28 C 0.653828770 0.833261730 0.376542910 C29 C -0.242898500 0.835825260 0.528792080 N1 N -0.185612180 0.538773360 0.255598540 N2 N 0.531787050 0.542550800 0.376810020 N3 N -0.182061660 0.544591260 0.498009180 H1 H 0.054840390 0.397444830 0.376942410 H2 H -0.184907520 0.393014220 0.256040260 H3 H 0.301004610 0.381805000 0.376960340 H4 H 0.530634300 0.396781870 0.376936360 H5 H 0.306219860 1.102444440 0.376318560 H6 H -0.069176830 0.379854090 0.314405620 H7 H 0.054464600 1.089456020 0.376325380 H8 H -0.067346240 0.382860070 0.439501580 H9 H -0.072422660 1.100448670 0.312343530 H10 H -0.070509990 1.103518750 0.440280680 H11 H -0.181374580 0.398817050 0.497826210 H12 H -0.288522760 0.907156120 0.552042170 H13 H 0.745570180 0.904198610 0.376469480 H14 H -0.293669740 0.898727580 0.200908860 H15 H 0.729217380 0.545254450 0.376787350 H16 H -0.285115500 0.539915580 0.205429630 H17 H -0.280111500 0.548141420 0.548160500 O1 O -0.191950230 1.128076860 0.252048890 O2 O -0.188315280 1.134039490 0.500506310 O3 O 0.543383600 1.131949210 0.376286370 #END data_TH1_00082 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 1/2-x,1/2+y,-z 4 -x,-y,+z _cell_length_a 18.1369 _cell_length_b 20.6738 _cell_length_c 6.9092 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.750019320 0.526469680 0.434701750 C2 C 0.749995710 0.773751410 0.831032930 C3 C 0.567475900 0.434253590 0.724649140 C4 C 0.750015280 0.651606060 0.417092910 C5 C 0.750003440 0.710761460 0.518659360 C6 C 0.453372420 0.376240700 0.517469840 C7 C 0.682793100 0.492691930 0.725632800 C8 C 0.506301310 0.403345110 0.834101090 C9 C 0.750002520 0.711667670 0.722353520 C10 C 0.568183350 0.434425440 0.520946720 C11 C 0.749952390 0.827075880 0.513733680 C12 C 0.750006170 0.652619870 0.823674690 C13 C 0.817202360 0.492517320 0.521090740 C14 C 0.626480130 0.463870270 0.418646930 C15 C 0.750009710 0.526822340 0.811211850 C16 C 0.750014680 0.594838150 0.724788180 C17 C 0.931844650 0.434406000 0.521018350 C18 C 0.750020870 0.594608010 0.520221940 C19 C 0.873557560 0.463857980 0.418696680 C20 C 0.682835100 0.492521140 0.521067080 C21 C 0.993715260 0.403333600 0.834192140 C22 C 0.625850620 0.463927570 0.825235970 C23 C 0.874170450 0.463924340 0.825281720 C24 C 0.817234750 0.492689830 0.725658330 C25 C 0.932545500 0.434240470 0.724720310 C26 C 1.046640720 0.376198040 0.517580850 C27 C 0.449346400 0.374377230 0.713137720 C28 C 0.749952240 0.831338020 0.709350930 C29 C 1.050659880 0.374341510 0.713249770 N1 N 0.510659040 0.405186810 0.422356440 N2 N 0.749982140 0.768947250 0.419342630 N3 N 0.989362860 0.405150610 0.422446090 H1 H 0.750019900 0.526322040 0.276870290 H2 H 0.511278170 0.405365890 0.276602680 H3 H 0.750013550 0.651437220 0.259881370 H4 H 0.749978580 0.768184550 0.273596740 H5 H 0.749997290 0.654962110 0.980410020 H6 H 0.626503850 0.463735160 0.261434970 H7 H 0.750003110 0.526970090 0.968804640 H8 H 0.873538890 0.463715650 0.261484910 H9 H 0.623683290 0.462969740 0.981998650 H10 H 0.876328970 0.462970370 0.982045310 H11 H 0.988748370 0.405325500 0.276692090 H12 H 1.096698980 0.351057810 0.784273870 H13 H 0.749924980 0.878059580 0.779776550 H14 H 0.403293510 0.351108180 0.784142760 H15 H 0.749930360 0.869311650 0.420963100 H16 H 0.411597210 0.354989520 0.425225820 H17 H 1.088409820 0.354930280 0.425352880 O1 O 0.504673140 0.402702530 1.011698730 O2 O 0.995317910 0.402663340 1.011790250 O3 O 0.749970880 0.775556830 1.008610160 #END data_TH1_00083 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 35.7529 _cell_length_b 6.9002 _cell_length_c 38.7472 _cell_angle_alpha 90.0 _cell_angle_beta 31.6255 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.376521190 0.724974620 0.498102700 C2 C 0.126251660 1.119941810 0.747577280 C3 C 0.540627990 1.028974090 0.425374610 C4 C 0.250950650 0.706472760 0.624430930 C5 C 0.191049500 0.807719630 0.684109040 C6 C 0.645504070 0.830221010 0.379687570 C7 C 0.435861340 1.021250080 0.471433520 C8 C 0.595567890 1.143146650 0.400992290 C9 C 0.189130630 1.011596300 0.684946390 C10 C 0.541182000 0.825030770 0.425546320 C11 C 0.074293730 0.801977890 0.801532260 C12 C 0.247921760 1.113424930 0.625300570 C13 C 0.383342000 0.806846660 0.456261740 C14 C 0.488826370 0.718234360 0.448771130 C15 C 0.374305420 1.101831890 0.498316410 C16 C 0.306431540 1.014851100 0.567008510 C17 C 0.395887060 0.798931000 0.384743650 C18 C 0.307673720 0.810096430 0.566853390 C19 C 0.390109680 0.700502830 0.421050060 C20 C 0.437029610 0.816492940 0.471334280 C21 C 0.400815000 1.108160170 0.346319330 C22 C 0.487005850 1.125245140 0.448744770 C23 C 0.387783650 1.107420140 0.420893510 C24 C 0.382142260 1.011600300 0.456354350 C25 C 0.394763940 1.002772480 0.384420400 C26 C 0.408484390 0.787636720 0.313112060 C27 C 0.648014590 1.026373040 0.378183470 C28 C 0.069044630 0.997746600 0.805760270 C29 C 0.407773200 0.983210740 0.310712720 N1 N 0.594017270 0.730693850 0.402519490 N2 N 0.133121120 0.707904600 0.742885890 N3 N 0.402769630 0.696332990 0.348798400 H1 H 0.377451220 0.566997860 0.498013700 H2 H 0.594312210 0.584759200 0.402686330 H3 H 0.251899820 0.549116820 0.624320550 H4 H 0.134610560 0.562029220 0.742171870 H5 H 0.244796710 1.270289730 0.627606300 H6 H 0.489731500 0.560875930 0.448691940 H7 H 0.373378860 1.259570190 0.498406320 H8 H 0.391039010 0.543147700 0.420968320 H9 H 0.488057020 1.282315790 0.447961230 H10 H 0.387102380 1.264180350 0.419628750 H11 H 0.403561700 0.550486890 0.349099370 H12 H 0.412405720 1.051150560 0.282018460 H13 H 0.021789740 1.067912010 0.852900410 H14 H 0.689431200 1.100921250 0.359831710 H15 H 0.032349880 0.708826920 0.844205670 H16 H 0.683993910 0.741046860 0.362955220 H17 H 0.413607630 0.692466310 0.286993840 O1 O 0.595983800 1.321030560 0.400458610 O2 O 0.399967720 1.285812240 0.345395380 O3 O 0.123568760 1.297672780 0.749334960 #END data_TH1_00084 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 30.9245 _cell_length_b 6.897 _cell_length_c 24.945 _cell_angle_alpha 90.0 _cell_angle_beta 81.9632 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.385057080 1.048941460 0.407724770 C2 C 0.346422920 0.625111920 0.219305580 C3 C 0.507355130 0.780567510 0.429685060 C4 C 0.363892600 1.052807890 0.310876870 C5 C 0.354703800 0.944658240 0.265847450 C6 C 0.580998130 1.001581680 0.441026260 C7 C 0.431423890 0.765788750 0.416937580 C8 C 0.548431490 0.678336090 0.437132630 C9 C 0.356054410 0.740702420 0.266548130 C10 C 0.505418160 0.984367910 0.428349630 C11 C 0.335142920 0.936804230 0.175892620 C12 C 0.366726280 0.645791740 0.312887930 C13 C 0.352884280 0.961922510 0.453448540 C14 C 0.466290550 1.079786310 0.421273660 C15 C 0.387780390 0.672093650 0.410039860 C16 C 0.375705830 0.751108550 0.356873040 C17 C 0.296925580 0.961056430 0.530592500 C18 C 0.374232110 0.955862440 0.355645270 C19 C 0.324637130 1.063946940 0.490738430 C20 C 0.429919680 0.970533300 0.415674000 C21 C 0.268987140 0.647095170 0.574157110 C22 C 0.469640780 0.672907710 0.423849730 C23 C 0.327273500 0.656991940 0.493656730 C24 C 0.354345580 0.757171120 0.454731740 C25 C 0.298054060 0.757165810 0.532318930 C26 C 0.240870140 0.963558950 0.607831240 C27 C 0.585062830 0.806220300 0.442681090 C28 C 0.335869340 0.740562800 0.173943950 C29 C 0.240321180 0.767681600 0.611742260 N1 N 0.542586510 1.089927390 0.434101260 N2 N 0.344201770 1.037658770 0.220182780 N3 N 0.268140030 1.059247240 0.568696340 H1 H 0.383917420 1.206914690 0.406753170 H2 H 0.541126370 1.235737840 0.433134090 H3 H 0.362762400 1.210163180 0.309925270 H4 H 0.343257020 1.183604690 0.219768600 H5 H 0.367493680 0.488674810 0.312153320 H6 H 0.465140080 1.237136710 0.420303150 H7 H 0.388921720 0.514359640 0.411008020 H8 H 0.323512200 1.221300640 0.489761590 H9 H 0.472200650 0.516264140 0.425059370 H10 H 0.327352620 0.500070560 0.496079410 H11 H 0.267387870 1.205137260 0.567385630 H12 H 0.218363910 0.696218240 0.643170190 H13 H 0.328549970 0.664946630 0.138306840 H14 H 0.615901670 0.740660080 0.448209960 H15 H 0.327370960 1.025006920 0.142601530 H16 H 0.607841110 1.098905200 0.445074710 H17 H 0.219817930 1.055528840 0.635377420 O1 O 0.550782910 0.500771840 0.438393490 O2 O 0.269490930 0.469327010 0.576347570 O3 O 0.347443430 0.447196500 0.219124800 #END data_TH1_00085 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 36.1012 _cell_length_b 6.9076 _cell_length_c 52.9067 _cell_angle_alpha 90.0 _cell_angle_beta 23.1773 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.064386660 0.068327010 0.546119010 C2 C -0.280731960 0.458048780 0.733688990 C3 C 0.121931650 0.361086980 0.580366230 C4 C -0.109359780 0.047332810 0.640562880 C5 C -0.191950100 0.147319410 0.685451960 C6 C 0.160013840 0.155603370 0.600654750 C7 C 0.084567470 0.360323230 0.559267280 C8 C 0.141172370 0.471483900 0.591866250 C9 C -0.194046760 0.351027060 0.686576470 C10 C 0.122799310 0.157340910 0.579656060 C11 C -0.353512670 0.139249220 0.773289120 C12 C -0.112443230 0.453963010 0.642211290 C13 C 0.136716660 0.155551780 0.482672670 C14 C 0.104468880 0.054141230 0.568694070 C15 C 0.062345030 0.444897780 0.547203590 C16 C -0.031773260 0.356619710 0.598367020 C17 C 0.260990570 0.156882800 0.373956640 C18 C -0.030610100 0.152021550 0.597748090 C19 C 0.198357010 0.053831040 0.428939220 C20 C 0.085661780 0.155723940 0.558672920 C21 C 0.326369430 0.470864550 0.316179030 C22 C 0.102478320 0.460805430 0.569971210 C23 C 0.196825900 0.460489200 0.429520490 C24 C 0.135648230 0.360152790 0.483226260 C25 C 0.260649180 0.360626190 0.373875060 C26 C 0.385470960 0.154850470 0.265073400 C27 C 0.160268110 0.351363940 0.601947340 C28 C -0.360237270 0.334787760 0.776929520 C29 C 0.388772150 0.350600160 0.261820950 N1 N 0.141962820 0.059606350 0.589903080 N2 N -0.272371230 0.046411590 0.729180620 N3 N 0.323884980 0.058998970 0.319123630 H1 H 0.065240910 -0.089529880 0.545666460 H2 H 0.142548600 -0.086180310 0.589373430 H3 H -0.108479490 -0.109903470 0.640096970 H4 H -0.270713900 -0.099340850 0.728292110 H5 H -0.116344480 0.610664250 0.644323130 H6 H 0.105312000 -0.103096420 0.568239220 H7 H 0.061489300 0.602515970 0.547659130 H8 H 0.199194030 -0.103406160 0.428502900 H9 H 0.102340770 0.617626370 0.570812320 H10 H 0.198326490 0.617304640 0.427917840 H11 H 0.324007890 -0.086786030 0.319288550 H12 H 0.438313190 0.422199680 0.218355310 H13 H -0.425434520 0.403963790 0.812372360 H14 H 0.174800700 0.423078280 0.610579480 H15 H -0.411806040 0.045319870 0.804989850 H16 H 0.174040010 0.063977410 0.608038500 H17 H 0.431260780 0.063119200 0.225192460 O1 O 0.140716080 0.649134390 0.592685420 O2 O 0.327179070 0.648511550 0.315149970 O3 O -0.283979320 0.635610360 0.735449540 #END data_TH1_00086 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,-z _cell_length_a 20.1684 _cell_length_b 6.9079 _cell_length_c 28.4151 _cell_angle_alpha 90.0 _cell_angle_beta 38.3022 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.002611210 0.784073390 0.250677770 C2 C 0.256994360 1.179375170 0.250043530 C3 C 0.114883630 1.075516960 0.063289880 C4 C 0.131422570 0.765901550 0.250181820 C5 C 0.192281010 0.867223090 0.250029400 C6 C 0.184841490 0.869199730 -0.054166430 C7 C 0.044070650 1.075590080 0.181821350 C8 C 0.152498820 1.185472700 0.000502140 C9 C 0.193130500 1.070952450 0.250195980 C10 C 0.114341420 0.871770560 0.063846750 C11 C 0.312060330 0.861776580 0.249529290 C12 C 0.132308100 1.172557170 0.250509890 C13 C -0.108668140 0.870252530 0.320064670 C14 C 0.078484980 0.768991100 0.123682530 C15 C 0.002829270 1.160654470 0.250982590 C16 C 0.072866230 1.073909960 0.250655890 C17 C -0.298675620 0.869794430 0.438344530 C18 C 0.072706990 0.869305320 0.250491440 C19 C -0.202124600 0.767649570 0.378122440 C20 C 0.043931840 0.870985490 0.181693540 C21 C -0.401051420 1.182819090 0.502440080 C22 C 0.079090570 1.175661730 0.123375380 C23 C -0.202920630 1.174309160 0.379094660 C24 C -0.108612040 1.074858560 0.320269110 C25 C -0.299726230 1.073532410 0.439237900 C26 C -0.488955810 0.865970130 0.556780270 C27 C 0.187414660 1.064936300 -0.058141040 C28 C 0.316366440 1.057412460 0.249677100 C29 C -0.495512080 1.061662380 0.561090520 N1 N 0.149615960 0.773615960 0.004637030 N2 N 0.252235370 0.767627140 0.249702270 N3 N -0.394067940 0.771010110 0.497605420 H1 H 0.002523940 0.626212190 0.250546440 H2 H 0.149157490 0.627829860 0.005151580 H3 H 0.131315820 0.608660500 0.250048710 H4 H 0.251514710 0.621856600 0.249579170 H5 H 0.134664120 1.329312250 0.250623380 H6 H 0.078384030 0.611749340 0.123575510 H7 H 0.002923600 1.318277000 0.251107540 H8 H -0.202184810 0.610408260 0.377971780 H9 H 0.080501180 1.332471080 0.121278700 H10 H -0.206418770 1.331095050 0.381452740 H11 H -0.393129740 0.625230710 0.496849600 H12 H -0.571791690 1.132545050 0.608649860 H13 H 0.364457470 1.127642840 0.249530060 H14 H 0.215735670 1.136318420 -0.105417890 H15 H 0.355595880 0.768799390 0.249267720 H16 H 0.210448990 0.777268230 -0.097182860 H17 H -0.558243620 0.773584300 0.599797650 O1 O 0.153612990 1.363116580 -0.001023020 O2 O -0.403634880 1.360445370 0.504242140 O3 O 0.258807330 1.356978670 0.250160160 #END data_TH1_00087 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 24.0195 _cell_length_b 6.9132 _cell_length_c 43.1403 _cell_angle_alpha 90.0 _cell_angle_beta 133.6799 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.483255630 0.500422450 0.137005590 C2 C 0.647503710 0.899922090 0.102186080 C3 C 0.263769490 0.789926170 0.046621430 C4 C 0.566452880 0.484547230 0.119243650 C5 C 0.605737130 0.586867650 0.110915040 C6 C 0.126457440 0.582696360 -0.010083040 C7 C 0.402484440 0.791082660 0.103816690 C8 C 0.190207270 0.899222030 0.016340460 C9 C 0.606270630 0.790452670 0.110922400 C10 C 0.264564560 0.586343880 0.046862360 C11 C 0.683024290 0.583546800 0.094386100 C12 C 0.566982930 0.890900250 0.119366960 C13 C 0.518833880 0.585924580 0.180028690 C14 C 0.334659130 0.484191500 0.075721540 C15 C 0.483355730 0.876712630 0.137202240 C16 C 0.528608160 0.791277090 0.127500630 C17 C 0.579478620 0.584424510 0.253370000 C18 C 0.528529000 0.586829800 0.127399810 C19 C 0.548617500 0.482888540 0.216026080 C20 C 0.402475740 0.586636510 0.103727770 C21 C 0.612295140 0.896644770 0.293119840 C22 C 0.334015990 0.890541990 0.075628220 C23 C 0.549056290 0.889228370 0.216636980 C24 C 0.518908140 0.790372220 0.180159610 C25 C 0.579907320 0.787998720 0.253927880 C26 C 0.640193400 0.579559160 0.326810100 C27 C 0.121666560 0.778243770 -0.011973890 C28 C 0.685792300 0.779105950 0.093912510 C29 C 0.642374180 0.775063670 0.329486720 N1 N 0.195343260 0.487724720 0.018278060 N2 N 0.644435780 0.488411540 0.102584050 N3 N 0.609871840 0.485193400 0.290114910 H1 H 0.483210800 0.342683190 0.136921150 H2 H 0.196047260 0.342057090 0.018506630 H3 H 0.566391760 0.327427260 0.119161340 H4 H 0.643974410 0.342742200 0.102592600 H5 H 0.568479960 1.047574290 0.119134680 H6 H 0.334642460 0.327071420 0.075648890 H7 H 0.483395500 1.034213400 0.137283080 H8 H 0.548559310 0.325768790 0.215930380 H9 H 0.331449820 1.047209730 0.074638330 H10 H 0.550238840 1.045873390 0.218102970 H11 H 0.609504750 0.339532200 0.289643560 H12 H 0.666740010 0.845472730 0.358979840 H13 H 0.716807180 0.850133000 0.087317770 H14 H 0.066291410 0.849138100 -0.034777240 H15 H 0.711116020 0.491413310 0.088321250 H16 H 0.076182900 0.490443470 -0.030852820 H17 H 0.662256370 0.486864760 0.353483270 O1 O 0.188310650 1.076713680 0.015625970 O2 O 0.613177960 1.074118810 0.294243910 O3 O 0.648623070 1.077418290 0.102034840 #END data_TH1_00088 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 35.8309 _cell_length_b 6.9043 _cell_length_c 20.6076 _cell_angle_alpha 90.0 _cell_angle_beta 97.8865 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.374755560 0.953775740 0.495957940 C2 C 0.377218380 1.343939850 0.745732910 C3 C 0.469506150 1.232532090 0.426543070 C4 C 0.374791780 0.932987400 0.621451640 C5 C 0.375421450 1.033079930 0.681232190 C6 C 0.526584900 1.018261470 0.381172980 C7 C 0.410668020 1.240630750 0.471340480 C8 C 0.501327200 1.338237100 0.403326640 C9 C 0.376548890 1.236806350 0.682985110 C10 C 0.468018900 1.028822730 0.425787060 C11 C 0.375542530 1.025198490 0.797931810 C12 C 0.377045080 1.339653190 0.624153640 C13 C 0.340879790 1.046058130 0.454180320 C14 C 0.437705860 0.930094390 0.447909920 C15 C 0.376842180 1.330378390 0.497872050 C16 C 0.376433370 1.242206240 0.565762980 C17 C 0.282258080 1.056006720 0.382104480 C18 C 0.375299120 1.037590760 0.564684220 C19 C 0.311496940 0.948564690 0.418232200 C20 C 0.409515570 1.036016950 0.470316980 C21 C 0.252352630 1.374666390 0.344793630 C22 C 0.440275090 1.336745450 0.449726660 C23 C 0.313431520 1.355304150 0.419908820 C24 C 0.341994260 1.250679290 0.455196610 C25 C 0.283025970 1.259820440 0.382697740 C26 C 0.223539140 1.062603200 0.309899280 C27 C 0.529721120 1.213729590 0.380596720 C28 C 0.376628460 1.220760740 0.803018630 C29 C 0.222565820 1.258671990 0.308364060 N1 N 0.496827060 0.926658800 0.402946450 N2 N 0.374944460 0.932258610 0.739209110 N3 N 0.252301670 0.962437950 0.345434460 H1 H 0.373882630 0.795905190 0.495156170 H2 H 0.495705270 0.780907100 0.402448280 H3 H 0.373923430 0.775737340 0.620631440 H4 H 0.374139790 0.786492230 0.737840700 H5 H 0.377918510 1.496371000 0.627154010 H6 H 0.436824540 0.772844930 0.447120500 H7 H 0.377716870 1.488009760 0.498673680 H8 H 0.310637270 0.791312460 0.417440620 H9 H 0.442247750 1.493413410 0.449674880 H10 H 0.313194510 1.512295430 0.419341540 H11 H 0.251810010 0.816594120 0.345080190 H12 H 0.199416830 1.333738360 0.279766760 H13 H 0.377080780 1.290018230 0.850195550 H14 H 0.553613370 1.281910850 0.363071180 H15 H 0.375085330 0.931329660 0.839931120 H16 H 0.547391780 0.923417050 0.364482620 H17 H 0.201670950 0.974003690 0.283161530 O1 O 0.503139960 1.515777900 0.403612770 O2 O 0.252515050 1.552449220 0.344664050 O3 O 0.378214610 1.521517650 0.748282830 #END data_TH1_00089 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 21.2108 _cell_length_b 6.8943 _cell_length_c 24.6427 _cell_angle_alpha 90.0 _cell_angle_beta 46.4575 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.270721510 0.806946300 0.273113150 C2 C 0.035986520 0.398492260 0.556796240 C3 C 0.214990460 0.508328820 0.156306650 C4 C 0.149091230 0.818795020 0.417870140 C5 C 0.093020470 0.714316510 0.485696140 C6 C 0.175440790 0.710771830 0.085000360 C7 C 0.252424740 0.512498050 0.229295560 C8 C 0.196478680 0.395950490 0.117089070 C9 C 0.094801100 0.510231070 0.485623900 C10 C 0.212740460 0.712420770 0.157658550 C11 C -0.019924220 0.713865310 0.620182820 C12 C 0.153410800 0.411468550 0.416806500 C13 C 0.359617550 0.726558450 0.236556900 C14 C 0.230416930 0.817506310 0.195009050 C15 C 0.275289300 0.429773630 0.271450510 C16 C 0.208181200 0.513198750 0.350553620 C17 C 0.509554110 0.737132250 0.174785860 C18 C 0.205737610 0.718126820 0.351412460 C19 C 0.432076080 0.834294580 0.206646690 C20 C 0.249952790 0.717425300 0.230224710 C21 C 0.594282740 0.429075460 0.140061610 C22 C 0.235158200 0.410174560 0.192810390 C23 C 0.437822480 0.427051050 0.204517090 C24 C 0.362148580 0.521634320 0.235633230 C25 C 0.512947290 0.533136430 0.173507710 C26 C 0.659665950 0.751091890 0.112928840 C27 C 0.176518530 0.514580330 0.081580600 C28 C -0.021504080 0.517715410 0.624034520 C29 C 0.667302860 0.555447270 0.109896500 N1 N 0.192870520 0.808612890 0.121687210 N2 N 0.035258800 0.811109840 0.553505170 N3 N 0.583589950 0.841146860 0.144220430 H1 H 0.268803700 0.965055260 0.273810180 H2 H 0.191298320 0.954650470 0.122724700 H3 H 0.147200200 0.976283810 0.418539140 H4 H 0.034092170 0.957140690 0.553424530 H5 H 0.153178480 0.254355500 0.418652100 H6 H 0.228513960 0.974995710 0.195718240 H7 H 0.277198960 0.271903330 0.270754630 H8 H 0.430145510 0.991781210 0.207345540 H9 H 0.236366130 0.253039720 0.190739090 H10 H 0.442557120 0.270209910 0.202654280 H11 H 0.581015020 0.987100810 0.145194910 H12 H 0.728392210 0.488516120 0.084760770 H13 H -0.065931860 0.445005390 0.677657210 H14 H 0.162434670 0.441391830 0.052118870 H15 H -0.062127570 0.804839220 0.669517250 H16 H 0.160758230 0.801310470 0.058970530 H17 H 0.713182460 0.847308490 0.090819690 O1 O 0.198092930 0.217967110 0.115293120 O2 O 0.598560620 0.251313070 0.138386000 O3 O 0.036534200 0.220525310 0.557905970 #END data_TH1_00090 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 35.9258 _cell_length_b 6.9125 _cell_length_c 20.1888 _cell_angle_alpha 90.0 _cell_angle_beta 96.7197 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.373440060 1.039744160 0.751253490 C2 C 0.496294380 1.445206980 0.649925230 C3 C 0.279881690 1.324448460 0.637879950 C4 C 0.436144750 1.026880110 0.699833000 C5 C 0.465516230 1.130627170 0.675592500 C6 C 0.222162950 1.114197970 0.566897960 C7 C 0.338627070 1.328646840 0.709552300 C8 C 0.248495740 1.432136190 0.599896200 C9 C 0.465472610 1.334240160 0.675359600 C10 C 0.280645820 1.120874170 0.638256150 C11 C 0.523760290 1.130104880 0.627765700 C12 C 0.435657730 1.433269700 0.699688720 C13 C 0.373404810 1.125384500 0.821001460 C14 C 0.310545570 1.020254110 0.674458400 C15 C 0.372695220 1.416054080 0.751359700 C16 C 0.406966740 1.332252990 0.723364000 C17 C 0.373617320 1.124111620 0.939990800 C18 C 0.407352380 1.127794070 0.723322940 C19 C 0.373712380 1.022454800 0.879461470 C20 C 0.339051590 1.124190990 0.709516540 C21 C 0.373112420 1.436470930 1.004304080 C22 C 0.309420930 1.426609360 0.674192310 C23 C 0.372909940 1.428817220 0.880222460 C24 C 0.373000180 1.329842940 0.821098230 C25 C 0.373216440 1.327697950 0.940780440 C26 C 0.373828960 1.119473220 1.059145090 C27 C 0.219722850 1.309649370 0.564457750 C28 C 0.525417090 1.325772520 0.626149320 C29 C 0.373449340 1.314995960 1.063377020 N1 N 0.251537150 1.020732550 0.602471910 N2 N 0.494890040 1.033568160 0.651604220 N3 N 0.373914450 1.024989120 0.999663210 H1 H 0.373751500 0.881996580 0.751206020 H2 H 0.252140880 0.875073590 0.602811740 H3 H 0.436443480 0.869751280 0.699792750 H4 H 0.494862940 0.887875980 0.651814300 H5 H 0.436445780 1.590004720 0.698827010 H6 H 0.310867690 0.863126350 0.674425410 H7 H 0.372382880 1.573563090 0.751401960 H8 H 0.374020040 0.865326610 0.879396270 H9 H 0.308004520 1.583228060 0.672895420 H10 H 0.372601510 1.585474650 0.882513120 H11 H 0.374200660 0.879319010 0.998981240 H12 H 0.373387880 1.385499700 1.111188890 H13 H 0.548634310 1.397925800 0.606982310 H14 H 0.196122570 1.379332710 0.535855670 H15 H 0.545130890 1.038984800 0.610333470 H16 H 0.201065310 1.020838380 0.540903790 H17 H 0.374083700 1.026856510 1.102473720 O1 O 0.247324220 1.609594660 0.598931470 O2 O 0.372753080 1.613956950 1.006031310 O3 O 0.496758690 1.622751660 0.649285150 #END data_TH1_00091 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 +z,+x,+y 3 +y,+z,+x 4 -x,-y,-z 5 -z,-x,-y 6 -y,-z,-x _cell_length_a 25.9228 _cell_length_b 25.9228 _cell_length_c 25.9228 _cell_angle_alpha 119.2218 _cell_angle_beta 119.2218 _cell_angle_gamma 119.2218 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.651229730 0.252126740 0.434722480 C2 C 0.978172570 0.771004460 0.747310540 C3 C 0.880803720 0.495979180 0.819474670 C4 C 0.599114510 0.295693360 0.374261960 C5 C 0.684060130 0.426601630 0.455811860 C6 C 0.637063740 0.258311790 0.670844000 C7 C 0.919366570 0.526879980 0.760902610 C8 C 0.969990430 0.590028570 0.960726050 C9 C 0.886939940 0.631522660 0.659635970 C10 C 0.677947110 0.291585540 0.615031020 C11 C 0.647007010 0.478582070 0.411096410 C12 C 1.004286980 0.704334830 0.781377630 C13 C 0.778050590 0.322996190 0.509865320 C14 C 0.594956350 0.203966720 0.482435340 C15 C 1.026596040 0.630257270 0.811927930 C16 C 0.921633010 0.576789060 0.702044590 C17 C 0.847428150 0.295788420 0.490343610 C18 C 0.717699320 0.371323540 0.497113390 C19 C 0.710105360 0.206823760 0.397721440 C20 C 0.715433670 0.321444450 0.555939350 C21 C 1.197136310 0.595663840 0.793598020 C22 C 1.000111160 0.612140290 0.890098400 C23 C 1.115832440 0.615011890 0.804951160 C24 C 0.982019530 0.528435290 0.714804340 C25 C 1.050938590 0.500200760 0.694301460 C26 C 0.913548240 0.265157060 0.467429850 C27 C 0.830829250 0.453774310 0.868953090 C28 C 0.840905990 0.677037580 0.605677710 C29 C 1.111060530 0.460715620 0.662777420 N1 N 0.560906610 0.177651400 0.545967430 N2 N 0.568941780 0.355379520 0.336379950 N3 N 0.784000490 0.183174020 0.381834710 H1 H 0.493876070 0.093616050 0.276600620 H2 H 0.415795170 0.031431820 0.399625370 H3 H 0.442383850 0.137794580 0.216769430 H4 H 0.423808160 0.208699810 0.190581630 H5 H 1.159937670 0.862819130 0.937652940 H6 H 0.438227800 0.046084300 0.324922130 H7 H 1.183708860 0.788528390 0.969812610 H8 H 0.553359250 0.048937520 0.240225430 H9 H 1.155694890 0.769012370 1.048270750 H10 H 1.273431120 0.771936040 0.961638980 H11 H 0.638315290 0.036938090 0.235917080 H12 H 1.209763680 0.521141730 0.726126090 H13 H 0.898223040 0.770599810 0.660279040 H14 H 0.886610150 0.513139930 0.963872770 H15 H 0.542820580 0.406125170 0.303682300 H16 H 0.531482810 0.154836780 0.600004230 H17 H 0.846905320 0.162641270 0.367949240 O1 O 1.146515580 0.767976190 1.139485500 O2 O 1.375174590 0.773635160 0.971258970 O3 O 1.154748310 0.950147920 0.924661890 #END data_TH1_00092 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 6.9038 _cell_length_b 20.4062 _cell_length_c 26.1572 _cell_angle_alpha 90.0 _cell_angle_beta 43.6105 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.714617350 0.525864450 0.255512480 C2 C 0.492183800 0.280712990 0.193421270 C3 C -0.128516580 0.578036840 0.461152650 C4 C 0.825865080 0.402615420 0.222070240 C5 C 0.765708770 0.343943350 0.207285010 C6 C -0.257395690 0.612451920 0.586207520 C7 C 0.215356160 0.544216030 0.332895360 C8 C -0.423674130 0.595480200 0.530182120 C9 C 0.557442180 0.342296050 0.208924650 C10 C 0.082407720 0.578767430 0.458535560 C11 C 0.857253650 0.229331080 0.176352240 C12 C 0.409545490 0.400109300 0.225561610 C13 C 0.776287790 0.572850530 0.199668660 C14 C 0.361618300 0.562146750 0.392774470 C15 C 0.328650080 0.524121090 0.258902660 C16 C 0.467967190 0.457417100 0.240009460 C17 C 1.032679040 0.653746300 0.103061130 C18 C 0.677645590 0.458402480 0.238176790 C19 C 1.007247730 0.613087710 0.151259090 C20 C 0.425171780 0.545150310 0.331011910 C21 C 0.849987010 0.695959780 0.053737090 C22 C -0.057042360 0.560455290 0.397126730 C23 C 0.591844660 0.611643440 0.154394470 C24 C 0.566665940 0.571929910 0.201478940 C25 C 0.825440240 0.653299750 0.104299910 C26 C 1.292851900 0.734781450 0.006297940 C27 C -0.470010830 0.612734010 0.592444310 C28 C 0.659773290 0.224406820 0.177024000 C29 C 1.101265380 0.736714990 0.004668710 N1 N 0.011432200 0.596087870 0.521632820 N2 N 0.910861280 0.286968490 0.190913090 N3 N 1.262314160 0.694796400 0.053708540 H1 H 0.876404370 0.526594370 0.254094640 H2 H 0.162690300 0.596578610 0.519634900 H3 H 0.986994380 0.403363450 0.220666030 H4 H 1.059782660 0.288258900 0.189774430 H5 H 0.250495560 0.397219100 0.226393720 H6 H 0.522839660 0.562866790 0.391336400 H7 H 0.167092230 0.523390710 0.260324150 H8 H 1.168352710 0.613806130 0.149864390 H9 H -0.224218800 0.560372100 0.400946770 H10 H 0.435974990 0.612448080 0.153984930 H11 H 1.410345560 0.695036980 0.052917600 H12 H 1.131386170 0.768886400 -0.033486260 H13 H 0.622259230 0.178099570 0.165273580 H14 H -0.680524350 0.625908530 0.644305530 H15 H 0.983810710 0.188049510 0.164283820 H16 H -0.287774920 0.625124080 0.631844040 H17 H 1.480770930 0.764690510 -0.029725860 O1 O -0.610578190 0.595120310 0.533583520 O2 O 0.671504980 0.696293140 0.053987720 O3 O 0.311313850 0.278271350 0.194604100 #END data_TH1_00093 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,1/2+z 3 1/2-x,1/2+y,1/2+z 4 1/2+x,1/2-y,+z _cell_length_a 18.0105 _cell_length_b 20.0649 _cell_length_c 6.9054 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.243661520 0.981168180 0.901342280 C2 C 0.302430780 1.230874840 1.295549100 C3 C 0.041823420 0.922775310 1.191755880 C4 C 0.273452180 1.107278660 0.882535480 C5 C 0.287503680 1.167023100 0.983597520 C6 C -0.084352830 0.885453720 0.984652600 C7 C 0.169337030 0.960060450 1.192547050 C8 C -0.025820800 0.903215920 1.301371020 C9 C 0.287678560 1.168171550 1.187397880 C10 C 0.042601200 0.922581050 0.987939230 C11 C 0.315145280 1.284265030 0.977564630 C12 C 0.273604810 1.108771010 1.289336760 C13 C 0.301745000 0.934451110 0.988313070 C14 C 0.107060580 0.941212910 0.885485150 C15 C 0.243662160 0.981959540 1.278061190 C16 C 0.259876510 1.050414860 1.190943100 C17 C 0.400847030 0.854386430 0.989152000 C18 C 0.259867950 1.049945870 0.986263780 C19 C 0.350458860 0.894881310 0.886310180 C20 C 0.169377870 0.959644580 0.987867800 C21 C 0.454338270 0.811829590 1.302991380 C22 C 0.106374350 0.941857470 1.292300810 C23 C 0.350998700 0.895302080 1.293125650 C24 C 0.301777860 0.934854770 1.192994410 C25 C 0.401458110 0.854323070 1.192972530 C26 C 0.500078200 0.774191640 0.986625320 C27 C -0.088800940 0.884555800 1.180435810 C28 C 0.316121450 1.288786570 1.173251670 C29 C 0.503557200 0.771792510 1.182434740 N1 N -0.021008700 0.903780570 0.889390510 N2 N 0.301354430 1.225560410 0.883672340 N3 N 0.450563950 0.814002230 0.890982370 H1 H 0.243657900 0.980837290 0.743423270 H2 H -0.020327560 0.903676960 0.743554860 H3 H 0.273441110 1.106927550 0.725236940 H4 H 0.301197940 1.224624280 0.737851550 H5 H 0.274122930 1.111314210 1.446138140 H6 H 0.107082620 0.940891020 0.728185950 H7 H 0.243659930 0.982291410 1.435741370 H8 H 0.350437430 0.894560090 0.729011110 H9 H 0.103980470 0.941479080 1.449154120 H10 H 0.352867240 0.894116620 1.449993420 H11 H 0.450028830 0.814125660 0.745142640 H12 H 0.543354220 0.739774920 1.253864350 H13 H 0.327203770 1.335965440 1.243273330 H14 H -0.139722210 0.869817320 1.251557300 H15 H 0.325196830 1.326733330 0.884340730 H16 H -0.130547620 0.871758980 0.892427280 H17 H 0.536180720 0.744818270 0.894678320 O1 O -0.027612550 0.903078240 1.479069740 O2 O 0.455722670 0.811058330 1.480700970 O3 O 0.302801320 1.232904000 1.473209190 #END data_TH1_00094 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 -x,-y,-z 4 +x,-y,1/2+z _cell_length_a 12.4145 _cell_length_b 6.904 _cell_length_c 54.0853 _cell_angle_alpha 90.0 _cell_angle_beta 145.287 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.130806650 0.462812590 0.111391970 C2 C -0.567685240 0.843820340 -0.048620990 C3 C 0.241088730 0.754215080 0.201266450 C4 C -0.217798770 0.437342940 0.031260370 C5 C -0.385049070 0.535246830 -0.007043400 C6 C 0.319707900 0.547778790 0.259185070 C7 C 0.166808910 0.754357990 0.143660760 C8 C 0.277786410 0.864160960 0.231341000 C9 C -0.392113520 0.738983660 -0.008412040 C10 C 0.245690260 0.550419670 0.201820710 C11 C -0.709369490 0.523018960 -0.081561840 C12 C -0.229687980 0.844059570 0.029039360 C13 C 0.275261460 0.553020470 0.121079590 C14 C 0.210701230 0.447650770 0.173159380 C15 C 0.121430670 0.839484290 0.109711120 C16 C -0.066331010 0.748750640 0.066452960 C17 C 0.525532760 0.559403580 0.138293070 C18 C -0.061128610 0.544099050 0.067390720 C19 C 0.400828200 0.453755590 0.129997060 C20 C 0.171873290 0.549704060 0.144554220 C21 C 0.652817800 0.876196200 0.146185810 C22 C 0.201002160 0.854419450 0.171659760 C23 C 0.392059840 0.860550180 0.128274590 C24 C 0.270249470 0.757677990 0.120172010 C25 C 0.521997060 0.763232650 0.137488680 C26 C 0.776266830 0.562429780 0.155554620 C27 C 0.317449840 0.743560550 0.260325880 C28 C -0.725612810 0.718464370 -0.085050170 C29 C 0.780179090 0.758409270 0.155285310 N1 N 0.285172520 0.452206310 0.230992070 N2 N -0.545128740 0.432230000 -0.043947010 N3 N 0.653571500 0.464028270 0.147374560 H1 H 0.134733820 0.304913270 0.112097050 H2 H 0.288395410 0.306385290 0.231332950 H3 H -0.213828060 0.280065140 0.031977040 H4 H -0.539758530 0.286460650 -0.042893750 H5 H -0.239717690 1.000724290 0.026933440 H6 H 0.214597500 0.290371050 0.173850000 H7 H 0.117503840 0.997144670 0.109007930 H8 H 0.404711970 0.296475480 0.130699710 H9 H 0.198514820 1.011265730 0.172045900 H10 H 0.392889880 1.017503120 0.127902420 H11 H 0.655856960 0.318177030 0.147933680 H12 H 0.878954650 0.832057240 0.161889100 H13 H -0.857504560 0.785992030 -0.115261880 H14 H 0.345332220 0.814931920 0.283010900 H15 H -0.825112270 0.427552300 -0.108268200 H16 H 0.348889370 0.455799520 0.280460960 H17 H 0.869770590 0.472514740 0.162243990 O1 O 0.274370620 1.041845810 0.231350270 O2 O 0.651964920 1.053962430 0.145648330 O3 O -0.576694250 1.021370470 -0.050460710 #END data_TH1_00095 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 24.921 _cell_length_b 6.9028 _cell_length_c 30.7784 _cell_angle_alpha 90.0 _cell_angle_beta 97.8539 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.341249410 0.682336780 0.634367110 C2 C 0.312133460 0.300580440 0.797364390 C3 C 0.218756190 0.387365290 0.545884880 C4 C 0.326782540 0.707480000 0.715918610 C5 C 0.319804750 0.609395290 0.754939180 C6 C 0.142696990 0.591664690 0.488671690 C7 C 0.295896330 0.389432410 0.602689290 C8 C 0.177691660 0.276220430 0.516281940 C9 C 0.319455090 0.405607290 0.756402370 C10 C 0.219495130 0.591223530 0.545239350 C11 C 0.306309640 0.621316060 0.830782730 C12 C 0.326171360 0.300663160 0.718319410 C13 C 0.393958970 0.593575510 0.623472670 C14 C 0.258626600 0.695134570 0.573451990 C15 C 0.340750420 0.305573780 0.636207790 C16 C 0.332984510 0.396148570 0.680205850 C17 C 0.484100410 0.589696710 0.604136870 C18 C 0.333260790 0.600849890 0.679180800 C19 C 0.438403640 0.694096190 0.613468520 C20 C 0.296191790 0.594136650 0.601708750 C21 C 0.532339470 0.274179870 0.595231540 C22 C 0.257674720 0.288255450 0.575128380 C23 C 0.438354700 0.287216640 0.615352070 C24 C 0.393717450 0.388869210 0.624466380 C25 C 0.484385420 0.385833680 0.605014660 C26 C 0.574368940 0.589179040 0.584748530 C27 C 0.139748870 0.395758430 0.487641800 C28 C 0.305581760 0.425812550 0.834400550 C29 C 0.577273750 0.393240010 0.585026410 N1 N 0.181142580 0.688358170 0.516426140 N2 N 0.313173020 0.712281790 0.792465560 N3 N 0.529455700 0.686352330 0.593948680 H1 H 0.341456060 0.840274280 0.633595090 H2 H 0.181747000 0.834226330 0.516019150 H3 H 0.326989220 0.864795870 0.715135030 H4 H 0.313433360 0.858087960 0.791343390 H5 H 0.325705950 0.143954540 0.720516960 H6 H 0.258847890 0.852452780 0.572694520 H7 H 0.340539680 0.147875150 0.636977910 H8 H 0.438594920 0.851413940 0.612699490 H9 H 0.256020770 0.131329730 0.574823730 H10 H 0.439847830 0.130272950 0.615750700 H11 H 0.529163000 0.832225430 0.593339110 H12 H 0.613382260 0.320580600 0.577600280 H13 H 0.300069340 0.358144060 0.865174580 H14 H 0.108848790 0.323487190 0.465307060 H15 H 0.301515820 0.716692920 0.857932690 H16 H 0.114871430 0.682865560 0.467647160 H17 H 0.607332850 0.680028830 0.577246690 O1 O 0.176368550 0.098461370 0.516359500 O2 O 0.533370350 0.096405760 0.595814410 O3 O 0.311693620 0.122982530 0.799298430 #END data_TH1_00096 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,1/2+y,1/2-z 4 1/2-x,-y,1/2+z _cell_length_a 18.0418 _cell_length_b 20.294 _cell_length_c 6.904 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.494074330 0.025239250 0.016842010 C2 C 0.563015350 -0.216253970 -0.394577700 C3 C 0.288576590 0.077055410 -0.263921220 C4 C 0.530028300 -0.098264700 0.026928860 C5 C 0.546481740 -0.155996540 -0.078250500 C6 C 0.161903650 0.107498160 -0.050776400 C7 C 0.417553400 0.045237360 -0.270813720 C8 C 0.219648500 0.094497980 -0.370301460 C9 C 0.545752070 -0.155677940 -0.282105350 C10 C 0.290302960 0.075831750 -0.060137660 C11 C 0.579799440 -0.270736110 -0.080321520 C12 C 0.528336850 -0.096846400 -0.379925630 C13 C 0.549306080 0.074266720 -0.068941720 C14 C 0.355976010 0.059231150 0.039234460 C15 C 0.492338810 0.027130430 -0.359885300 C16 C 0.512260940 -0.040453960 -0.277510190 C17 C 0.644220280 0.157222170 -0.067749140 C18 C 0.513193800 -0.041443260 -0.072823630 C19 C 0.596433470 0.114528230 0.034061960 C20 C 0.418538110 0.044197550 -0.066131990 C21 C 0.694006800 0.203570880 -0.380499030 C22 C 0.353406550 0.061453910 -0.367556840 C23 C 0.595075750 0.117020030 -0.372751670 C24 C 0.548394260 0.075321490 -0.273626960 C25 C 0.643866310 0.158754690 -0.271561830 C26 C 0.739272740 0.240287280 -0.063187080 C27 C 0.156501650 0.109599580 -0.246350600 C28 C 0.580071730 -0.273774710 -0.276297220 C29 C 0.741702460 0.244182000 -0.258929560 N1 N 0.226415750 0.091206110 0.041456560 N2 N 0.563622940 -0.213970060 0.017616540 N3 N 0.692290100 0.198354420 0.031442500 H1 H 0.494798550 0.024445510 0.174764600 H2 H 0.227777020 0.090300490 0.187262640 H3 H 0.530741190 -0.099034360 0.184232510 H4 H 0.564108170 -0.214086260 0.163484360 H5 H 0.528238980 -0.098225160 -0.536883410 H6 H 0.356723340 0.058433940 0.196535980 H7 H 0.491609920 0.027921270 -0.517568980 H8 H 0.597137470 0.113728650 0.191364590 H9 H 0.350261870 0.062846590 -0.524298620 H10 H 0.596142200 0.119376820 -0.529584280 H11 H 0.692449570 0.197176890 0.177274660 H12 H 0.779489360 0.277866500 -0.329544040 H13 H 0.593096960 -0.319434220 -0.349570880 H14 H 0.104666910 0.122663530 -0.315037260 H15 H 0.592335820 -0.312942340 0.009955920 H16 H 0.115602770 0.118557730 0.043660950 H17 H 0.774274190 0.270056690 0.029502800 O1 O 0.217017830 0.095824410 -0.547919220 O2 O 0.694512500 0.205647530 -0.558182560 O3 O 0.562646920 -0.216982890 -0.572355630 #END data_TH1_00097 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,+z 3 1/4-x,1/4+y,1/4+z 4 1/4+x,1/4-y,1/4+z 5 +x,1/2+y,1/2+z 6 -x,1/2-y,1/2+z 7 1/4-x,3/4+y,3/4+z 8 1/4+x,3/4-y,3/4+z 9 1/2+x,+y,1/2+z 10 1/2-x,-y,1/2+z 11 3/4-x,1/4+y,3/4+z 12 3/4+x,1/4-y,3/4+z 13 1/2+x,1/2+y,+z 14 1/2-x,1/2-y,+z 15 3/4-x,3/4+y,1/4+z 16 3/4+x,3/4-y,1/4+z _cell_length_a 35.5884 _cell_length_b 41.7206 _cell_length_c 6.8971 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.625735910 0.138502140 0.510119020 C2 C 0.624225430 0.259693350 0.921899230 C3 C 0.530930110 0.092254540 0.781461510 C4 C 0.626157860 0.200556530 0.500074990 C5 C 0.625756760 0.229525750 0.605344600 C6 C 0.473773180 0.064454820 0.562178540 C7 C 0.589823840 0.120948370 0.794423600 C8 C 0.499091870 0.076712680 0.884692520 C9 C 0.624654830 0.229297020 0.809330530 C10 C 0.532394830 0.093015840 0.577584360 C11 C 0.626062860 0.287167400 0.607460270 C12 C 0.623952580 0.199706130 0.907190400 C13 C 0.659403430 0.121245440 0.599464430 C14 C 0.562724440 0.107815120 0.481214610 C15 C 0.623691610 0.137424230 0.887087650 C16 C 0.624341060 0.171408540 0.804686860 C17 C 0.717653040 0.092202570 0.604254810 C18 C 0.625452190 0.171975110 0.599869230 C19 C 0.688591890 0.107263020 0.499336090 C20 C 0.590953340 0.121544250 0.589612700 C21 C 0.747392840 0.075629890 0.920434750 C22 C 0.560200560 0.106492190 0.888233910 C23 C 0.686700960 0.105941830 0.906442820 C24 C 0.658311810 0.120650240 0.804282750 C25 C 0.716905760 0.091441290 0.808234900 C26 C 0.775998970 0.063122670 0.605681570 C27 C 0.470657000 0.062889520 0.757666510 C28 C 0.625013900 0.288628160 0.803563380 C29 C 0.776981210 0.061543040 0.801759470 N1 N 0.503547930 0.078985350 0.472899410 N2 N 0.626436890 0.258682960 0.509437960 N3 N 0.747411680 0.077909570 0.508001660 H1 H 0.626591130 0.138954100 0.352095120 H2 H 0.504653660 0.079557630 0.327032310 H3 H 0.627008490 0.200995930 0.342670270 H4 H 0.627222890 0.258790000 0.363476090 H5 H 0.623104840 0.200345090 1.064249330 H6 H 0.563588110 0.108271170 0.323813370 H7 H 0.622834620 0.136973140 1.044872190 H8 H 0.689433940 0.107715600 0.341931510 H9 H 0.558244430 0.105500890 1.044962300 H10 H 0.686948540 0.104942900 1.063488770 H11 H 0.747888970 0.078482510 0.362043820 H12 H 0.799988710 0.049669690 0.874822270 H13 H 0.624741060 0.311540980 0.876901080 H14 H 0.446750550 0.051226940 0.823975070 H15 H 0.626665270 0.308400790 0.517140470 H16 H 0.452935880 0.054325620 0.465483390 H17 H 0.797721200 0.052800640 0.515112320 O1 O 0.497298330 0.075807070 1.062338640 O2 O 0.747245100 0.074703420 1.098316000 O3 O 0.623255210 0.259997060 1.099790610 #END data_TH1_00098 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,1/2+z 3 1/2-x,+y,1/2+z 4 1/2+x,-y,+z _cell_length_a 10.4753 _cell_length_b 18.2052 _cell_length_c 13.4402 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.254085090 0.749993960 0.670598060 C2 C -0.008939380 0.507158220 0.860261500 C3 C 0.603381760 0.750020270 0.840602520 C4 C 0.131789910 0.626910570 0.654738580 C5 C 0.068542730 0.568821890 0.703573660 C6 C 0.841346280 0.750043830 0.747780000 C7 C 0.373409680 0.749993060 0.827594530 C8 C 0.719834750 0.750045020 0.903872080 C9 C 0.057550460 0.568117730 0.807940590 C10 C 0.612257020 0.750016130 0.736109240 C11 C -0.045627480 0.454402680 0.694701670 C12 C 0.110642310 0.626283290 0.863103260 C13 C 0.182781120 0.816929790 0.710723250 C14 C 0.501192440 0.750003870 0.676843460 C15 C 0.235080360 0.749988970 0.863583740 C16 C 0.172409420 0.683021830 0.815567230 C17 C 0.068592770 0.931185990 0.703598750 C18 C 0.182771570 0.683062930 0.710715880 C19 C 0.131817100 0.873092740 0.654755820 C20 C 0.383659870 0.749993620 0.722736990 C21 C -0.008850580 0.992852030 0.860295060 C22 C 0.481913480 0.750008240 0.885319620 C23 C 0.110672040 0.873707080 0.863118240 C24 C 0.172417920 0.816964600 0.815575000 C25 C 0.057605880 0.931885430 0.807965410 C26 C -0.045563460 1.045610740 0.694740790 C27 C 0.839495870 0.750051120 0.848544040 C28 C -0.059523660 0.450391100 0.794744950 C29 C -0.059448410 1.049618740 0.794784920 N1 N 0.731926390 0.750025460 0.692315690 N2 N 0.016226390 0.511497120 0.649487130 N3 N 0.016287200 0.988517970 0.649518880 H1 H 0.262056750 0.749994140 0.589699560 H2 H 0.738052750 0.750023570 0.617535190 H3 H 0.139755140 0.626931020 0.574159220 H4 H 0.024210320 0.512111250 0.574817820 H5 H 0.100577240 0.624119690 0.943320770 H6 H 0.509086460 0.750003830 0.596259780 H7 H 0.227129400 0.749985450 0.944360430 H8 H 0.139781600 0.873078680 0.574176420 H9 H 0.478322310 0.750014920 0.965924540 H10 H 0.100609770 0.875864800 0.943336240 H11 H 0.024262000 0.987905700 0.574848890 H12 H -0.108881220 1.095515910 0.828343720 H13 H -0.108964540 0.404494110 0.828297180 H14 H 0.927728670 0.750060060 0.890334630 H15 H -0.082567440 0.412769590 0.644841860 H16 H 0.929293500 0.750048860 0.705393890 H17 H -0.082500870 1.087248040 0.644886460 O1 O 0.714093920 0.750029400 0.995091800 O2 O -0.019394300 0.994473020 0.951227380 O3 O -0.019485820 0.505533790 0.951193590 #END data_TH1_00099 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 36.5237 _cell_length_b 6.9014 _cell_length_c 24.4226 _cell_angle_alpha 90.0 _cell_angle_beta 58.3949 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.384938890 0.536638570 0.959187310 C2 C 0.348723310 0.134351780 1.190888180 C3 C 0.296942570 0.239110380 0.920594990 C4 C 0.365607980 0.551433220 1.077400620 C5 C 0.356972100 0.448435570 1.132800570 C6 C 0.240199580 0.441914180 0.897837580 C7 C 0.353355190 0.242743420 0.944334130 C8 C 0.267510440 0.127106820 0.907603090 C9 C 0.357773850 0.244534850 1.132756530 C10 C 0.296375620 0.443031360 0.921464290 C11 C 0.339030050 0.450732580 1.242642370 C12 C 0.367326480 0.144456760 1.076564150 C13 C 0.428660020 0.454398700 0.908445140 C14 C 0.324433930 0.547761120 0.933827050 C15 C 0.386619790 0.159776200 0.957859640 C16 C 0.375761560 0.244740810 1.022450080 C17 C 0.502611520 0.461689840 0.822344690 C18 C 0.374854780 0.449499360 1.023134790 C19 C 0.464553830 0.560436900 0.866484450 C20 C 0.352459560 0.447501950 0.945065110 C21 C 0.543925410 0.152119340 0.774767220 C22 C 0.325947770 0.140767090 0.932256620 C23 C 0.466770820 0.153510650 0.864584010 C24 C 0.429597580 0.249642080 0.907695500 C25 C 0.503976140 0.257841720 0.821097600 C26 C 0.576649520 0.472359280 0.736125970 C27 C 0.239107620 0.245902420 0.896311150 C28 C 0.339278730 0.254840270 1.245801930 C29 C 0.580118920 0.276760680 0.732413720 N1 N 0.267794970 0.539410260 0.909973070 N2 N 0.347551320 0.546525980 1.188175140 N3 N 0.539274210 0.563976140 0.779487490 H1 H 0.384232280 0.694617530 0.959744990 H2 H 0.267444730 0.685324940 0.910617280 H3 H 0.364906180 0.708792050 1.077936180 H4 H 0.346992840 0.692422020 1.188099910 H5 H 0.367685760 -0.012475110 1.078085380 H6 H 0.323741380 0.705120920 0.934387500 H7 H 0.387321860 0.002035810 0.957304760 H8 H 0.463838350 0.717794470 0.867049650 H9 H 0.325590700 -0.016228700 0.931250500 H10 H 0.468866360 -0.003263340 0.862402720 H11 H 0.538225030 0.709827640 0.780463910 H12 H 0.610137320 0.208569460 0.697573040 H13 H 0.332402600 0.183292310 1.289605540 H14 H 0.216898270 0.172986930 0.886580270 H15 H 0.332092390 0.542631520 1.282930670 H16 H 0.219351060 0.532571500 0.889567080 H17 H 0.603181650 0.567303700 0.705073200 O1 O 0.267506970 -0.050722330 0.906655630 O2 O 0.545758400 -0.025543230 0.772913200 O3 O 0.349252460 -0.043429720 1.191814910 #END data_TH1_00100 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 43.1744 _cell_length_b 6.9079 _cell_length_c 31.3204 _cell_angle_alpha 90.0 _cell_angle_beta 145.5406 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.092727040 1.034895830 0.728268090 C2 C 0.066623980 0.625907180 0.859021010 C3 C -0.034063540 0.758195280 0.510226810 C4 C 0.080484560 1.046074890 0.796454240 C5 C 0.074205790 0.941481530 0.827665410 C6 C -0.111569700 0.973630970 0.377314460 C7 C 0.045203960 0.748854240 0.646370400 C8 C -0.076607670 0.653184270 0.437040220 C9 C 0.073218600 0.737763370 0.826278950 C10 C -0.032661500 0.961833500 0.512838930 C11 C 0.062741120 0.940434180 0.890896200 C12 C 0.078586980 0.639486420 0.793248040 C13 C 0.145222720 0.947140320 0.769827550 C14 C 0.007873390 1.059901990 0.582558930 C15 C 0.091026640 0.658409720 0.724979290 C16 C 0.084716270 0.741329750 0.762755890 C17 C 0.235469160 0.944873470 0.842010510 C18 C 0.085644650 0.945884890 0.764522700 C19 C 0.190045640 1.048377960 0.806203960 C20 C 0.046152900 0.953404160 0.648201870 C21 C 0.282765460 0.630457010 0.878235650 C22 C 0.005612510 0.653384210 0.578271100 C23 C 0.188699920 0.641805990 0.803045690 C24 C 0.144328470 0.742584980 0.768064330 C25 C 0.235104830 0.741169990 0.840676590 C26 C 0.325853290 0.945969200 0.914311140 C27 C -0.115216630 0.778267430 0.370852870 C28 C 0.061459760 0.744619610 0.891409290 C29 C 0.328137410 0.750230640 0.915135710 N1 N -0.071762180 1.064586400 0.445782680 N2 N 0.068900420 1.037799360 0.860193250 N3 N 0.281191390 1.042266340 0.879080390 H1 H 0.093437270 1.192717410 0.729643720 H2 H -0.070681240 1.210286080 0.447784480 H3 H 0.081192450 1.203277800 0.797810550 H4 H 0.069614890 1.183568490 0.861119330 H5 H 0.077659440 0.482648530 0.793068020 H6 H 0.008596730 1.217102400 0.583956610 H7 H 0.090313010 0.500827060 0.723600480 H8 H 0.190738420 1.205580500 0.807559330 H9 H 0.003418230 0.496788730 0.574343020 H10 H 0.189694730 0.485008500 0.803035440 H11 H 0.281363170 1.188023770 0.879963220 H12 H 0.364061160 0.678272240 0.943497320 H13 H 0.056530670 0.671803050 0.916134290 H14 H -0.147194050 0.710604340 0.315861820 H15 H 0.058976310 1.031025940 0.914692170 H16 H -0.139872650 1.068896580 0.328797820 H17 H 0.359149480 1.037339590 0.941408850 O1 O -0.078527240 0.475714900 0.433579460 O2 O 0.283230720 0.452838550 0.877684340 O3 O 0.065645700 0.448257990 0.858342560 #END data_TH1_00101 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 20.1723 _cell_length_b 6.9047 _cell_length_c 36.0341 _cell_angle_alpha 90.0 _cell_angle_beta 82.8484 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.002015610 0.559480380 0.375626370 C2 C -0.256551220 0.190227000 0.377234880 C3 C 0.112853400 0.250826850 0.283975590 C4 C -0.125938400 0.590755210 0.375678000 C5 C -0.187882370 0.495667240 0.376083380 C6 C 0.187667690 0.446206960 0.225322160 C7 C 0.040204060 0.261711600 0.342520690 C8 C 0.149839630 0.135107620 0.253304400 C9 C -0.191512590 0.292106590 0.376799270 C10 C 0.115301110 0.454547110 0.283619020 C11 C -0.306962320 0.513295180 0.376147580 C12 C -0.132369230 0.184352760 0.377102510 C13 C 0.028208630 0.472592680 0.409973030 C14 C 0.080038110 0.562818660 0.312854380 C15 C -0.003338980 0.183072270 0.376944370 C16 C -0.071867620 0.276911160 0.376706120 C17 C 0.075039960 0.471769970 0.468064510 C18 C -0.068918990 0.481417810 0.375990470 C19 C 0.052683070 0.574519160 0.438169670 C20 C 0.043087910 0.466225930 0.341823260 C21 C 0.095862910 0.158197890 0.500516030 C22 C 0.074655740 0.156274970 0.313963370 C23 C 0.047153870 0.168039540 0.439908780 C24 C 0.025314750 0.268080200 0.410708200 C25 C 0.072429780 0.268117850 0.469135360 C26 C 0.121997880 0.474308560 0.526222080 C27 C 0.187427010 0.250177250 0.223965800 C28 C -0.313923250 0.318176690 0.376838570 C29 C 0.120858960 0.278661240 0.528946160 N1 N 0.152932140 0.547190810 0.254069970 N2 N -0.246167320 0.601321970 0.375777430 N3 N 0.099945460 0.569865520 0.496863890 H1 H 0.004260410 0.717268940 0.375072110 H2 H 0.154613530 0.692968830 0.253872170 H3 H -0.123679840 0.747921520 0.375124740 H4 H -0.243452300 0.746959640 0.375262970 H5 H -0.136846700 0.027899480 0.377650720 H6 H 0.082259320 0.719990300 0.312314060 H7 H -0.005580080 0.025522050 0.377494740 H8 H 0.054916360 0.731687800 0.437607820 H9 H 0.073797540 -0.000668800 0.313413890 H10 H 0.045812540 0.011301030 0.441553340 H11 H 0.101767800 0.715584640 0.496040400 H12 H 0.138668930 0.207295540 0.552524690 H13 H -0.362715370 0.252865330 0.377115270 H14 H 0.215422570 0.174452110 0.200836200 H15 H -0.348995040 0.610662540 0.375849520 H16 H 0.215287880 0.534127040 0.203790570 H17 H 0.140381240 0.566184350 0.547063330 O1 O 0.148322380 -0.042607490 0.253101860 O2 O 0.094016150 -0.019367060 0.501952100 O3 O -0.260753480 0.012875930 0.377847730 #END data_TH1_00102 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,1/2+z 3 1/2-x,+y,1/2+z 4 1/2+x,-y,+z _cell_length_a 18.1428 _cell_length_b 10.5079 _cell_length_c 13.8237 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.250038220 0.052020090 0.931132620 C2 C 0.250026410 0.539277120 1.128161750 C3 C 0.067558520 -0.128858630 1.076458240 C4 C 0.250035650 0.298184440 0.921795410 C5 C 0.250026780 0.414760090 0.972305450 C6 C -0.046513180 -0.243382880 0.973165460 C7 C 0.182839270 -0.013885820 1.076691260 C8 C 0.006405540 -0.189461460 1.131299790 C9 C 0.250030070 0.416926760 1.074109150 C10 C 0.068261530 -0.128904270 0.974645730 C11 C 0.249977340 0.643591740 0.969345150 C12 C 0.250034960 0.300944980 1.125003110 C13 C 0.317200810 -0.014617670 0.974451080 C14 C 0.126537760 -0.071167560 0.923385350 C15 C 0.250036380 0.053423200 1.119313160 C16 C 0.250040560 0.187077010 1.075826640 C17 C 0.431805150 -0.128950550 0.974655760 C18 C 0.250042540 0.186238840 0.973584160 C19 C 0.373535240 -0.071197190 0.923392700 C20 C 0.182877030 -0.014607200 0.974448790 C21 C 0.493661740 -0.189494850 1.131310680 C22 C 0.125916850 -0.070288850 1.126600840 C23 C 0.374156330 -0.070300700 1.126606070 C24 C 0.317237420 -0.013892920 1.076694480 C25 C 0.432509980 -0.128892490 1.076467910 C26 C 0.546563140 -0.243479910 0.973178930 C27 C -0.050533870 -0.246680450 1.070969730 C28 C 0.249981280 0.652345720 1.067097590 C29 C 0.550585010 -0.246763960 1.070983130 N1 N 0.010753380 -0.186613800 0.925499080 N2 N 0.250004280 0.529049680 0.922417020 N3 N 0.489302280 -0.186695590 0.925510000 H1 H 0.250035530 0.051432300 0.852248130 H2 H 0.011369290 -0.186536050 0.852649660 H3 H 0.250030680 0.297556090 0.843220840 H4 H 0.249997700 0.527274540 0.849575590 H5 H 0.250029340 0.305848450 1.203330350 H6 H 0.126558220 -0.071729560 0.844810430 H7 H 0.250033050 0.054010790 1.198078380 H8 H 0.373513310 -0.071773390 0.844817910 H9 H 0.123753440 -0.071877960 1.204956050 H10 H 0.376317370 -0.071882310 1.204961400 H11 H 0.488684980 -0.186626050 0.852660560 H12 H 0.596610330 -0.292440350 1.106577900 H13 H 0.249956180 0.744399960 1.102096540 H14 H -0.096570730 -0.292325960 1.106561470 H15 H 0.249954020 0.726513040 0.922796870 H16 H -0.088277070 -0.285366010 0.927155360 H17 H 0.588316500 -0.285497500 0.927171000 O1 O 0.004781550 -0.190391060 1.220067050 O2 O 0.495267530 -0.190479000 1.220078060 O3 O 0.250005290 0.543163700 1.216908220 #END data_TH1_00103 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 20.0932 _cell_length_b 6.9114 _cell_length_c 40.7343 _cell_angle_alpha 90.0 _cell_angle_beta 59.6374 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.399461560 0.516814470 0.125310330 C2 C 0.143010920 0.134324430 0.124873930 C3 C 0.589354060 0.226376740 0.030480910 C4 C 0.270659220 0.541312420 0.125489600 C5 C 0.209283400 0.443060790 0.125369750 C6 C 0.710174630 0.433024400 -0.028090080 C7 C 0.468380020 0.225809990 0.090052960 C8 C 0.652941290 0.116766680 -0.001320960 C9 C 0.207437310 0.239523940 0.125000590 C10 C 0.589717440 0.429964070 0.031215920 C11 C 0.089535100 0.454397090 0.125491180 C12 C 0.267797050 0.135001010 0.124748080 C13 C 0.398632390 0.426965110 0.159779670 C14 C 0.529122470 0.532415060 0.061518100 C15 C 0.397415400 0.140522480 0.124622360 C16 C 0.327747810 0.230649930 0.124862990 C17 C 0.398058380 0.421045340 0.218866250 C18 C 0.328898690 0.435095510 0.125237240 C19 C 0.398905230 0.526354490 0.189010800 C20 C 0.469450920 0.430257460 0.090445740 C21 C 0.396046370 0.104818700 0.250186140 C22 C 0.527572400 0.126058770 0.060455310 C23 C 0.396691020 0.119972480 0.188589110 C24 C 0.397520520 0.222514060 0.159425270 C25 C 0.396946210 0.217424560 0.218857940 C26 C 0.397517950 0.418479830 0.278038170 C27 C 0.713338700 0.237454850 -0.030524900 C28 C 0.084268420 0.259117880 0.125141120 C29 C 0.396434410 0.222713930 0.279754680 N1 N 0.650593540 0.528289880 0.001677230 N2 N 0.149811810 0.545533250 0.125608470 N3 N 0.398314990 0.516553800 0.248689840 H1 H 0.400320890 0.674554610 0.125596940 H2 H 0.650736190 0.673961610 0.002261480 H3 H 0.271538840 0.698431830 0.125773860 H4 H 0.151252650 0.691160380 0.125870290 H5 H 0.264686670 -0.021522370 0.124461790 H6 H 0.529953950 0.689536130 0.061815550 H7 H 0.396560170 -0.016978960 0.124333070 H8 H 0.399766490 0.683476010 0.189286370 H9 H 0.528998480 -0.030621360 0.059051250 H10 H 0.395833030 -0.036813590 0.189417230 H11 H 0.399112190 0.662255560 0.248637550 H12 H 0.395830580 0.149323820 0.303354300 H13 H 0.035846490 0.191305630 0.125055000 H14 H 0.761259740 0.166324730 -0.054445010 H15 H 0.046462170 0.549447600 0.125698630 H16 H 0.754494590 0.525064490 -0.049504140 H17 H 0.397820340 0.508470750 0.299733190 O1 O 0.653665060 -0.060733170 -0.002484230 O2 O 0.395095750 -0.072761750 0.250689940 O3 O 0.140368410 -0.043059090 0.124540940 #END data_TH1_00104 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 6.9036 _cell_length_b 20.0539 _cell_length_c 19.5172 _cell_angle_alpha 90.0 _cell_angle_beta 109.3957 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.503015430 0.477449530 0.758637810 C2 C 0.835086120 0.728125450 0.699265330 C3 C 0.985707170 0.419521500 0.954526980 C4 C 0.453760710 0.603602870 0.729680790 C5 C 0.539933110 0.663593050 0.715449590 C6 C 0.900669120 0.381693310 1.079009790 C7 C 0.864139910 0.456890940 0.829811380 C8 C 1.159703900 0.400143070 1.020113450 C9 C 0.742576450 0.665159980 0.714216900 C10 C 0.782122280 0.418909690 0.954828490 C11 C 0.505590570 0.780898260 0.688522130 C12 C 0.858453320 0.605930050 0.727411880 C13 C 0.534897560 0.430914730 0.701333430 C14 C 0.618308420 0.437373200 0.892319560 C15 C 0.877925760 0.479013610 0.756673910 C16 C 0.774604930 0.547334550 0.741313950 C17 C 0.442453090 0.350858330 0.604329630 C18 C 0.570916740 0.546445700 0.742388970 C19 C 0.387532460 0.391138920 0.654184700 C20 C 0.660403730 0.456055260 0.830838140 C21 C 0.704437900 0.308948750 0.550337750 C22 C 1.023830300 0.438851740 0.890870590 C23 C 0.791887390 0.392394170 0.651536210 C24 C 0.738565650 0.431738220 0.700234580 C25 C 0.644720240 0.351213080 0.602669330 C26 C 0.346537940 0.270664910 0.507216980 C27 C 1.099781020 0.381194090 1.082339830 C28 C 0.699338190 0.785823860 0.686550220 C29 C 0.538133010 0.268667650 0.502791330 N1 N 0.745082780 0.399865830 1.017554140 N2 N 0.426287610 0.721963300 0.702461680 N3 N 0.297958950 0.310276040 0.556179150 H1 H 0.345857760 0.476794720 0.759464340 H2 H 0.599293390 0.399463540 1.017647990 H3 H 0.297227990 0.602929100 0.730511370 H4 H 0.281326510 0.720727650 0.703374270 H5 H 1.013970730 0.608796310 0.726089390 H6 H 0.461742940 0.436728670 0.893117760 H7 H 1.034851330 0.479668900 0.755854340 H8 H 0.231008630 0.390495050 0.655025450 H9 H 1.182227990 0.438793530 0.892394410 H10 H 0.946243640 0.391530590 0.648889780 H11 H 0.153322870 0.310100310 0.557462960 H12 H 0.571761310 0.236799200 0.463466420 H13 H 0.757661660 0.833176700 0.675376720 H14 H 1.219422240 0.366568470 1.131771440 H15 H 0.402508630 0.823202900 0.679204690 H16 H 0.853212160 0.367779460 1.124670090 H17 H 0.221051090 0.241105330 0.472359610 O1 O 1.338268850 0.400368740 1.020939750 O2 O 0.879991990 0.308542070 0.548056570 O3 O 1.011512320 0.730520070 0.697978150 #END data_TH1_00105 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,-z _cell_length_a 15.4971 _cell_length_b 16.1289 _cell_length_c 25.4046 _cell_angle_alpha 48.7546 _cell_angle_beta 107.7527 _cell_angle_gamma 61.2829 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.009814350 0.235236420 0.754932190 C2 C -0.697091840 0.791861410 0.247088780 C3 C 0.429750830 -0.032389570 0.834071790 C4 C -0.498509700 0.742383930 0.422518470 C5 C -0.662959680 0.868573050 0.303357460 C6 C 0.425591070 0.200315280 0.750212720 C7 C 0.290858140 -0.052932350 0.847269200 C8 C 0.578979450 -0.134791290 0.864852670 C9 C -0.525945040 0.661592750 0.371419560 C10 C 0.289020410 0.177293010 0.764207970 C11 C -1.127587190 1.328243680 -0.001733370 C12 C -0.221876410 0.326152090 0.560435980 C13 C 0.257747010 -0.131110660 0.969611120 C14 C 0.148232950 0.272769380 0.735592860 C15 C 0.268310450 -0.152497790 0.884175900 C16 C -0.061025810 0.202567700 0.676936600 C17 C 0.579705340 -0.604500550 1.285404330 C18 C -0.201318850 0.413079550 0.606817540 C19 C 0.345726140 -0.258391450 1.089700160 C20 C 0.150358690 0.157733980 0.777046820 C21 C 0.968522270 -1.182564370 1.563370620 C22 C 0.428168100 -0.145873810 0.875118170 C23 C 0.626615310 -0.679665520 1.230980820 C24 C 0.398300370 -0.341932110 1.039936270 C25 C 0.721535540 -0.817184860 1.357269550 C26 C 0.899846810 -1.075120590 1.600506420 C27 C 0.564831080 -0.000540130 0.816954410 C28 C -1.009453540 1.142721820 0.054786010 C29 C 1.045487890 -1.293241980 1.678758970 N1 N 0.290934650 0.288586910 0.723935260 N2 N -0.962240870 1.198611910 0.117256670 N3 N 0.673615170 -0.740559880 1.410035640 H1 H -0.098549680 0.397781170 0.700748300 H2 H 0.190106540 0.438596120 0.673961590 H3 H -0.606363580 0.904210110 0.368600910 H4 H -1.059826870 1.346271580 0.068849330 H5 H -0.122977280 0.173332960 0.608506070 H6 H 0.040265420 0.434673020 0.681623700 H7 H 0.376504440 -0.314782470 0.938268320 H8 H 0.237753480 -0.096425070 1.035689130 H9 H 0.538446370 -0.306976130 0.928710340 H10 H 0.740335120 -0.850051550 1.290762110 H11 H 0.571817850 -0.587915260 1.358305040 H12 H 1.223619520 -1.556577720 1.830005820 H13 H -1.146111980 1.252546750 -0.042740040 H14 H 0.669311720 -0.065858960 0.836190120 H15 H -1.359108370 1.589197670 -0.143978800 H16 H 0.412799060 0.302408500 0.713873440 H17 H 0.953881870 -1.152676530 1.683933590 O1 O 0.702820670 -0.317354110 0.925598950 O2 O 1.095054970 -1.372180110 1.628818990 O3 O -0.581689950 0.615438430 0.303741910 #END data_TH1_00106 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 1/2-x,1/2+y,-z 4 -x,-y,+z _cell_length_a 20.4538 _cell_length_b 17.6141 _cell_length_c 6.9022 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.777405550 0.750048050 0.472051990 C2 C 0.526701740 0.750036500 0.864539670 C3 C 0.870048930 0.562090430 0.763890210 C4 C 0.650959010 0.750046250 0.452281590 C5 C 0.590971930 0.750037220 0.552935300 C6 C 0.929083440 0.444595320 0.557513620 C7 C 0.810982850 0.680831390 0.763859020 C8 C 0.901076910 0.499101640 0.873988080 C9 C 0.589662380 0.750040140 0.756816120 C10 C 0.870268850 0.562815040 0.559982550 C11 C 0.473417600 0.749987050 0.546011810 C12 C 0.649148670 0.750044550 0.859249580 C13 C 0.811556780 0.819225910 0.559100000 C14 C 0.840706370 0.622840710 0.457069370 C15 C 0.776321570 0.750045260 0.848929760 C16 C 0.707742140 0.750050190 0.761254940 C17 C 0.870294340 0.937269420 0.560008760 C18 C 0.708370040 0.750052730 0.556489600 C19 C 0.840722750 0.877251140 0.457088240 C20 C 0.811550760 0.680870780 0.559093170 C21 C 0.901096380 1.000981520 0.874018010 C22 C 0.839862780 0.622200180 0.864061070 C23 C 0.839870050 0.877889870 0.864075650 C24 C 0.810987140 0.819263120 0.763867680 C25 C 0.870068030 0.937994910 0.763915670 C26 C 0.929136080 1.055471200 0.557550710 C27 C 0.930588770 0.440453470 0.753408130 C28 C 0.468731690 0.749990670 0.741750220 C29 C 0.930634520 1.059613290 0.753445140 N1 N 0.900011130 0.503580990 0.461802610 N2 N 0.532353040 0.750014660 0.452523040 N3 N 0.900055400 0.996492220 0.461832670 H1 H 0.777859740 0.750045670 0.314066390 H2 H 0.900111770 0.504215750 0.315901050 H3 H 0.651433440 0.750041500 0.294916910 H4 H 0.533405550 0.750008240 0.306645560 H5 H 0.646478420 0.750038400 1.016100350 H6 H 0.841146720 0.622862170 0.299703680 H7 H 0.775867710 0.750041440 1.006676450 H8 H 0.841170400 0.877228940 0.299722870 H9 H 0.840527950 0.619971450 1.020996040 H10 H 0.840531380 0.880115390 1.021010910 H11 H 0.900160250 0.995856750 0.315931070 H12 H 0.954031850 1.107019600 0.824932890 H13 H 0.421372180 0.749964940 0.811445230 H14 H 0.953969820 0.393034630 0.824888150 H15 H 0.430907420 0.749963530 0.452425510 H16 H 0.950740450 0.401578090 0.465547400 H17 H 0.950811190 1.098477770 0.465590340 O1 O 0.901383190 0.497428490 1.051773210 O2 O 0.901430680 1.002635050 1.051803670 O3 O 0.524533800 0.750014320 1.042262230 #END data_TH1_00107 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,+z 3 1/4-x,1/4+y,1/4+z 4 1/4+x,1/4-y,1/4+z 5 +x,1/2+y,1/2+z 6 -x,1/2-y,1/2+z 7 1/4-x,3/4+y,3/4+z 8 1/4+x,3/4-y,3/4+z 9 1/2+x,+y,1/2+z 10 1/2-x,-y,1/2+z 11 3/4-x,1/4+y,3/4+z 12 3/4+x,1/4-y,3/4+z 13 1/2+x,1/2+y,+z 14 1/2-x,1/2-y,+z 15 3/4-x,3/4+y,1/4+z 16 3/4+x,3/4-y,1/4+z _cell_length_a 40.5176 _cell_length_b 36.4906 _cell_length_c 6.9078 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.488335560 0.376732390 0.116123050 C2 C 0.612372460 0.346746330 0.504001130 C3 C 0.460342560 0.476408040 0.409007110 C4 C 0.550680870 0.361632020 0.094205640 C5 C 0.580366990 0.354459260 0.193750870 C6 C 0.441907720 0.538896240 0.203621190 C7 C 0.478474360 0.413352650 0.408155370 C8 C 0.450982880 0.509807870 0.519445100 C9 C 0.581213300 0.354277620 0.397442700 C10 C 0.459966240 0.476116420 0.205271000 C11 C 0.638343720 0.340442330 0.184821910 C12 C 0.551974530 0.361368960 0.500810130 C13 C 0.465168920 0.348176030 0.203794780 C14 C 0.468884670 0.444288250 0.102032160 C15 C 0.489241440 0.376560140 0.492674320 C16 C 0.522978690 0.368376520 0.403897930 C17 C 0.425264390 0.299520640 0.205896410 C18 C 0.522467190 0.368474290 0.199310640 C19 C 0.445308120 0.324306070 0.102458130 C20 C 0.477989040 0.413425860 0.203566610 C21 C 0.404479380 0.273115410 0.520277890 C22 C 0.469760710 0.444441960 0.508675850 C23 C 0.446070150 0.323855370 0.509099420 C24 C 0.465648000 0.348066480 0.408385460 C25 C 0.425509520 0.299127600 0.409634000 C26 C 0.385290510 0.250803450 0.204636010 C27 C 0.441741820 0.541006500 0.399374770 C28 C 0.640847200 0.339858000 0.380320240 C29 C 0.384360580 0.249006040 0.400402640 N1 N 0.450687840 0.507616260 0.107585370 N2 N 0.609181620 0.347479850 0.092417810 N3 N 0.405002940 0.275156530 0.108404370 H1 H 0.487956240 0.376806250 -0.041725700 H2 H 0.450435770 0.507345990 -0.038194240 H3 H 0.550292410 0.361709330 -0.063022350 H4 H 0.608519500 0.347625660 -0.053322490 H5 H 0.553446500 0.361034560 0.657487030 H6 H 0.468510590 0.444349130 -0.055197380 H7 H 0.489620920 0.376489280 0.650284350 H8 H 0.444934490 0.324388430 -0.054771040 H9 H 0.469793590 0.445554160 0.665490400 H10 H 0.445692290 0.322866410 0.665921310 H11 H 0.404866460 0.275485810 -0.037377220 H12 H 0.368499470 0.229434790 0.472308050 H13 H 0.664276360 0.334205080 0.449148040 H14 H 0.434673290 0.566154420 0.471120530 H15 H 0.659220200 0.335386690 0.090584800 H16 H 0.435120850 0.561781490 0.112031830 H17 H 0.370525500 0.233120610 0.113190360 O1 O 0.451161850 0.510612750 0.697087540 O2 O 0.404336320 0.272354710 0.697926670 O3 O 0.613618710 0.346477050 0.681541360 #END data_TH1_00108 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 +z,+x,+y 3 +y,+z,+x 4 -x,-y,-z 5 -z,-x,-y 6 -y,-z,-x _cell_length_a 26.4909 _cell_length_b 26.4909 _cell_length_c 26.4909 _cell_angle_alpha 119.2533 _cell_angle_beta 119.2533 _cell_angle_gamma 119.2533 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.628641210 0.339778470 0.714656120 C2 C 0.198551270 -0.179777430 0.414175110 C3 C 0.274836100 0.154610460 0.430053240 C4 C 0.629647400 0.293778980 0.781435380 C5 C 0.519987750 0.162774940 0.702779240 C6 C 0.442999120 0.425250660 0.641616060 C7 C 0.313765460 0.088395780 0.425201820 C8 C 0.143957660 0.080345230 0.322352930 C9 C 0.315726750 -0.040213400 0.498817780 C10 C 0.479254160 0.356841900 0.634281920 C11 C 0.509436620 0.108656660 0.753384870 C12 C 0.222036950 -0.110988220 0.374009710 C13 C 0.574359210 0.250387520 0.599062200 C14 C 0.601969380 0.425626610 0.734902550 C15 C 0.251256000 -0.034753380 0.337134770 C16 C 0.328826770 0.016655100 0.450517670 C17 C 0.629565610 0.244581980 0.549681570 C18 C 0.533874000 0.220165760 0.655617980 C19 C 0.704092230 0.349353850 0.677422960 C20 C 0.518819100 0.291864770 0.630316600 C21 C 0.345422580 -0.070118800 0.208974080 C22 C 0.194222310 0.021529060 0.327238370 C23 C 0.296861710 -0.055127640 0.269477600 C24 C 0.369334250 0.046892850 0.393928930 C25 C 0.425729520 0.041913300 0.345128540 C26 C 0.688220900 0.242123890 0.503602670 C27 C 0.245485840 0.232890200 0.445553860 C28 C 0.312824300 -0.088004420 0.558842030 C29 C 0.494032500 0.047276740 0.305672330 N1 N 0.558160830 0.487454890 0.735067370 N2 N 0.611776040 0.231999720 0.825242490 N3 N 0.756028640 0.339692060 0.623704610 H1 H 0.786838080 0.496781640 0.872912390 H2 H 0.704465860 0.632092770 0.881193430 H3 H 0.787224840 0.450177220 0.939062040 H4 H 0.757940950 0.377299900 0.971135760 H5 H 0.064643380 -0.268012740 0.217716250 H6 H 0.759553270 0.582000310 0.892536940 H7 H 0.093295820 -0.191517440 0.179119360 H8 H 0.861659360 0.505744090 0.835064190 H9 H 0.036347580 -0.133181880 0.170123870 H10 H 0.140774370 -0.211176080 0.111358290 H11 H 0.901824350 0.484712930 0.770115980 H12 H 0.444986980 -0.025728330 0.214591910 H13 H 0.236020620 -0.181730660 0.506545350 H14 H 0.158375760 0.188309320 0.375902010 H15 H 0.596785020 0.179467850 0.863021780 H16 H 0.520996060 0.540640930 0.735510530 H17 H 0.800751070 0.331731110 0.578057450 O1 O -0.034616600 -0.095407820 0.144338150 O2 O 0.168187530 -0.246855040 0.030197070 O3 O 0.020334930 -0.357247250 0.236768980 #END data_TH1_00109 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 10.4751 _cell_length_b 6.9038 _cell_length_c 38.6106 _cell_angle_alpha 90.0 _cell_angle_beta 66.2043 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.744995740 0.463013860 0.625317310 C2 C 0.314932750 0.869424750 0.749097270 C3 C 1.110005300 0.753936040 0.624945990 C4 C 0.526523450 0.450359840 0.688641370 C5 C 0.423675240 0.554342260 0.718232650 C6 C 1.337331690 0.547091750 0.625750430 C7 C 0.879801500 0.754434220 0.624692840 C8 C 1.232383590 0.863722670 0.624780470 C9 C 0.422870490 0.758208540 0.718049150 C10 C 1.108142880 0.550087100 0.625492030 C11 C 0.220701160 0.554030880 0.777068620 C12 C 0.526312830 0.857253810 0.687875030 C13 C 0.729889530 0.546478610 0.590520320 C14 C 0.991546040 0.447469310 0.625638580 C15 C 0.745825090 0.839789800 0.624311590 C16 C 0.626777360 0.756007710 0.658970680 C17 C 0.703854730 0.541310790 0.531518700 C18 C 0.626392940 0.551295480 0.659497370 C19 C 0.716864450 0.441507650 0.561792030 C20 C 0.879273670 0.549723990 0.625240300 C21 C 0.690492210 0.851955440 0.498835740 C22 C 0.993694650 0.854347650 0.624548900 C23 C 0.717615960 0.848352140 0.560385940 C24 C 0.730331660 0.751188980 0.589954500 C25 C 0.704140340 0.745125250 0.530612000 C26 C 0.677804820 0.532768010 0.472439110 C27 C 1.345805630 0.742914370 0.625231900 C28 C 0.214007450 0.749948050 0.778607080 C29 C 0.677321930 0.728396210 0.469845380 N1 N 1.222755790 0.451669920 0.625883190 N2 N 0.321764700 0.457268990 0.747969210 N3 N 0.690591500 0.440112220 0.502176520 H1 H 0.744651570 0.305071040 0.625739900 H2 H 1.221199660 0.305810810 0.626273080 H3 H 0.526221220 0.293036580 0.689051890 H4 H 0.322544700 0.311395510 0.748043810 H5 H 0.522831660 1.014187040 0.688567600 H6 H 0.991156640 0.290146340 0.626059570 H7 H 0.746174810 0.997493940 0.623891370 H8 H 0.716534810 0.284185640 0.562220310 H9 H 0.998373260 1.011229800 0.624130630 H10 H 0.717478270 1.005130120 0.558851890 H11 H 0.690414240 0.294282710 0.502883040 H12 H 0.667044490 0.797423650 0.445953940 H13 H 0.132759450 0.822275690 0.802014080 H14 H 1.437891360 0.814163730 0.625142790 H15 H 0.146655090 0.462875140 0.798720590 H16 H 1.420517680 0.454958950 0.626090690 H17 H 0.668134370 0.438618160 0.451184660 O1 O 1.235991830 1.041453100 0.624316610 O2 O 0.690556720 1.029606640 0.497523100 O3 O 0.312485630 1.047192920 0.749456870 #END data_TH1_00110 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 -x,-y,-z 4 +x,-y,1/2+z _cell_length_a 15.914 _cell_length_b 6.91 _cell_length_c 43.2281 _cell_angle_alpha 90.0 _cell_angle_beta 146.7132 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.032578160 0.450584980 0.153887680 C2 C -0.294617320 0.054739880 -0.044909650 C3 C 0.469153350 0.161406410 0.281846800 C4 C -0.133223560 0.468415880 0.053273340 C5 C -0.211478920 0.366966470 0.005718670 C6 C 0.742160720 0.369023080 0.362109430 C7 C 0.193293880 0.159957570 0.200873930 C8 C 0.615478100 0.052213440 0.324733320 C9 C -0.212480470 0.163296240 0.005000640 C10 C 0.467510800 0.365083330 0.281489790 C11 C -0.365499330 0.372100030 -0.087787970 C12 C -0.134156840 0.061880470 0.052481490 C13 C -0.037962700 0.363812680 0.161391000 C14 C 0.328084250 0.467136520 0.240628630 C15 C 0.032492520 0.074116800 0.153626060 C16 C -0.057713100 0.160652710 0.098932780 C17 C -0.158246700 0.363214520 0.174327570 C18 C -0.057617200 0.365196090 0.099105620 C19 C -0.097066840 0.465865750 0.167820120 C20 C 0.193249530 0.364500380 0.200988500 C21 C -0.223241710 0.049713660 0.181092470 C22 C 0.329485780 0.060595230 0.240788700 C23 C -0.097815190 0.059322310 0.167606750 C24 C -0.038048640 0.159267640 0.161253130 C25 C -0.159035910 0.159531110 0.174264430 C26 C -0.278670530 0.365980160 0.187296350 C27 C 0.751747230 0.173393200 0.364804200 C28 C -0.370956250 0.176511830 -0.091204920 C29 C -0.282937240 0.170309500 0.187614460 N1 N 0.605140150 0.463894790 0.321947330 N2 N -0.288628150 0.466376560 -0.041063780 N3 N -0.218558720 0.461439400 0.180893370 H1 H 0.032619720 0.608398900 0.153998220 H2 H 0.603696150 0.609629830 0.321613480 H3 H -0.133149320 0.625609910 0.053401630 H4 H -0.287752860 0.612105150 -0.040456870 H5 H -0.137092780 -0.094833450 0.050608810 H6 H 0.328070010 0.624330910 0.240722290 H7 H 0.032460910 -0.083458450 0.153517210 H8 H -0.096998550 0.623060130 0.167932100 H9 H 0.334636340 -0.096141290 0.242205540 H10 H -0.100113640 -0.097436480 0.167745580 H11 H -0.217874350 0.607180780 0.180926460 H12 H -0.331243530 0.099023980 0.192770500 H13 H -0.432741860 0.106177680 -0.128759320 H14 H 0.861892100 0.102581870 0.397089710 H15 H -0.421508990 0.464936150 -0.121745430 H16 H 0.842112870 0.461425420 0.391503500 H17 H -0.322458270 0.457953560 0.192081660 O1 O 0.619303370 -0.125357850 0.325738820 O2 O -0.224939320 -0.127874130 0.181168050 O3 O -0.296794400 -0.122814570 -0.046344960 #END data_TH1_00111 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 6.9166 _cell_length_b 20.0902 _cell_length_c 18.8637 _cell_angle_alpha 90.0 _cell_angle_beta 111.5162 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.536253130 0.728851810 0.249956120 C2 C 0.939607070 0.981929000 0.249964950 C3 C 1.011831700 0.632958220 0.438606910 C4 C 0.522440010 0.857678020 0.249958220 C5 C 0.625685120 0.918196380 0.249966550 C6 C 0.921120000 0.573983680 0.556538350 C7 C 0.895341980 0.693086030 0.319426610 C8 C 1.183478810 0.600774560 0.501827900 C9 C 0.829174100 0.918422060 0.249962060 C10 C 0.807636470 0.633841900 0.437881210 C11 C 0.624323380 1.037900810 0.250017110 C12 C 0.928595770 0.857310400 0.249956770 C13 C 0.552055200 0.693614130 0.180521540 C14 C 0.646064750 0.664494690 0.377634240 C15 C 0.912352250 0.727908200 0.249956000 C16 C 0.828072370 0.798196250 0.249951790 C17 C 0.431695860 0.633816230 0.062041120 C18 C 0.623727240 0.798669270 0.249950840 C19 C 0.390645680 0.664478190 0.122282350 C20 C 0.690962160 0.693620140 0.319388660 C21 C 0.679602480 0.600755160 -0.001909210 C22 C 1.052840390 0.663142800 0.378273980 C23 C 0.796133010 0.663135610 0.121638080 C24 C 0.756360030 0.693081790 0.180482600 C25 C 0.634434720 0.632939050 0.061311370 C26 C 0.307813380 0.573930570 -0.056598110 C27 C 1.120670180 0.571387260 0.560694010 C28 C 0.819845060 1.041607750 0.250011960 C29 C 0.499046430 0.571341180 -0.060757060 N1 N 0.767755850 0.604098350 0.497335190 N2 N 0.528257870 0.978414080 0.249990040 N3 N 0.272883300 0.604053680 0.002599890 H1 H 0.378597490 0.729247570 0.249959730 H2 H 0.621534400 0.604788390 0.496699200 H3 H 0.365405360 0.858049810 0.249964210 H4 H 0.382659710 0.978135000 0.249997630 H5 H 1.085231240 0.859176670 0.249961730 H6 H 0.489004370 0.664901170 0.377613920 H7 H 1.069775700 0.727513400 0.249958610 H8 H 0.233629110 0.664877250 0.122305840 H9 H 1.211635470 0.661613250 0.380509740 H10 H 0.950456340 0.661609980 0.119403110 H11 H 0.127936990 0.604739420 0.003238850 H12 H 0.521684790 0.547135140 -0.108339390 H13 H 0.891626230 1.089439780 0.250037300 H14 H 1.238509440 0.547197740 0.608287750 H15 H 0.532954830 1.081683250 0.250041500 H16 H 0.871535140 0.552436950 0.599715470 H17 H 0.171862540 0.552365480 -0.099763160 O1 O 1.362536990 0.599497120 0.503505880 O2 O 0.855319750 0.599449170 -0.003570260 O3 O 1.117060880 0.983170590 0.249985840 #END data_TH1_00112 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 +z,+x,+y 3 +y,+z,+x 4 -x,-y,-z 5 -z,-x,-y 6 -y,-z,-x _cell_length_a 26.0576 _cell_length_b 26.0576 _cell_length_c 26.0576 _cell_angle_alpha 119.2296 _cell_angle_beta 119.2296 _cell_angle_gamma 119.2296 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.268776770 0.050565700 0.454082970 C2 C 0.544439880 0.529689510 0.916560160 C3 C 0.601590700 0.241932030 0.798012560 C4 C 0.189371690 0.074705550 0.470073990 C5 C 0.262094160 0.196080250 0.587462720 C6 C 0.420084950 -0.027261030 0.624708570 C7 C 0.576022470 0.305380590 0.764833530 C8 C 0.725451790 0.318354070 0.925546610 C9 C 0.466025190 0.400217760 0.791278920 C10 C 0.397133450 0.038409270 0.594172080 C11 C 0.199766300 0.229950350 0.613781780 C12 C 0.596818350 0.481904220 0.876689100 C13 C 0.373532380 0.150712490 0.502266520 C14 C 0.281113840 -0.032416280 0.474637020 C15 C 0.646376920 0.427450980 0.830467090 C16 C 0.526107010 0.363668500 0.762348870 C17 C 0.404391930 0.173956110 0.437040950 C18 C 0.320967560 0.158885930 0.557840310 C19 C 0.286045990 0.059677850 0.367880890 C20 C 0.370854940 0.100631670 0.560325960 C21 C 0.735168150 0.500026940 0.714943280 C22 C 0.689027410 0.374239290 0.881270810 C23 C 0.693975630 0.466795300 0.773976090 C24 C 0.578702390 0.355491550 0.706744280 C25 C 0.608873380 0.378005190 0.640273920 C26 C 0.431925790 0.193857350 0.368359870 C27 C 0.617249740 0.166420730 0.821499760 C28 C 0.393937650 0.427125620 0.810426310 C29 C 0.629246950 0.390539680 0.561676310 N1 N 0.311501960 -0.091437990 0.512658410 N2 N 0.133737110 0.116105360 0.503832040 N3 N 0.321057190 0.086980300 0.305812120 H1 H 0.110488170 -0.107424250 0.296305850 H2 H 0.165182670 -0.237002360 0.366772120 H3 H 0.031715530 -0.082671980 0.312911750 H4 H -0.012121950 -0.029997460 0.357969960 H5 H 0.752924210 0.639526590 1.033963370 H6 H 0.123441130 -0.189773500 0.317472400 H7 H 0.804425850 0.585199900 0.988008310 H8 H 0.128376190 -0.097697380 0.210732850 H9 H 0.846746260 0.529983550 1.038619660 H10 H 0.851778840 0.624153370 0.929456980 H11 H 0.174715370 -0.059045320 0.160457710 H12 H 0.712905360 0.470994270 0.606507470 H13 H 0.441548750 0.513182540 0.893362110 H14 H 0.699064310 0.212552340 0.906123790 H15 H 0.085846440 0.151202800 0.532412550 H16 H 0.337191190 -0.142224590 0.544873530 H17 H 0.350705080 0.110028670 0.252423260 O1 O 0.903930640 0.495253850 1.103569550 O2 O 0.913724900 0.678121570 0.891562690 O3 O 0.721722180 0.707983150 1.094526710 #END data_TH1_00113 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,-z _cell_length_a 6.9031 _cell_length_b 20.6109 _cell_length_c 10.5479 _cell_angle_alpha 81.4922 _cell_angle_beta 73.2575 _cell_angle_gamma 59.1423 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.570516080 0.749424750 0.059814020 C2 C 1.176364100 0.745511410 -0.454441140 C3 C 0.520143530 0.933294150 0.242308750 C4 C 0.653361660 0.749754200 -0.195818680 C5 C 0.805212880 0.748752610 -0.318982750 C6 C 0.089999800 1.052352720 0.365338940 C7 C 0.740975790 0.815183030 0.122760720 C8 C 0.515856800 0.994782600 0.303217380 C9 C 1.014848950 0.746590470 -0.325136130 C10 C 0.312426430 0.934733610 0.246256940 C11 C 0.893881660 0.748985760 -0.556835200 C12 C 1.071151720 0.745445040 -0.206474570 C13 C 0.732349140 0.679627140 0.127465580 C14 C 0.318558240 0.876116440 0.188191060 C15 C 0.956930990 0.745434860 0.051145470 C16 C 0.923151740 0.746423090 -0.086177330 C17 C 0.857100950 0.562090060 0.246377320 C18 C 0.713174400 0.748589830 -0.081388670 C19 C 0.688620840 0.622936310 0.188270940 C20 C 0.531100440 0.817313160 0.127427940 C21 C 1.245888750 0.495329880 0.303349050 C22 C 0.734655310 0.872441860 0.179491690 C23 C 1.106581730 0.617988710 0.179553420 C24 C 0.942339200 0.677420760 0.122794830 C25 C 1.066931720 0.559207550 0.242416510 C26 C 0.978553880 0.444431060 0.365557820 C27 C 0.283142740 1.054397290 0.365020300 C28 C 1.097941530 0.746912350 -0.569683640 C29 C 1.183751870 0.438231770 0.365226760 N1 N 0.101586910 0.994693740 0.308141430 N2 N 0.750244270 0.749893890 -0.435923100 N3 N 0.818553300 0.504166250 0.308321660 H1 H 0.408527530 0.751100820 0.063447450 H2 H -0.046825020 0.995608030 0.310851660 H3 H 0.491988370 0.751426030 -0.192154960 H4 H 0.600148380 0.751445130 -0.431286470 H5 H 1.233773350 0.743791550 -0.214574580 H6 H 0.157249820 0.877762220 0.191785800 H7 H 1.118665840 0.743767490 0.047516830 H8 H 0.527243310 0.624625540 0.191880430 H9 H 0.891411310 0.872996200 0.178141930 H10 H 1.269820160 0.614110340 0.178196690 H11 H 0.668290250 0.506344640 0.311040180 H12 H 1.306765140 0.390275340 0.411371900 H13 H 1.207805190 0.746243670 -0.666753240 H14 H 0.268231920 1.100807470 0.411115080 H15 H 0.832763410 0.750040600 -0.641283130 H16 H -0.084304140 1.096116200 0.410752260 H17 H 0.929368430 0.402586730 0.411023560 O1 O 0.695042630 0.994563450 0.300782980 O2 O 1.429891180 0.491800060 0.300972000 O3 O 1.359904250 0.743652230 -0.461882860 #END data_TH1_00114 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 21.925 _cell_length_b 6.9019 _cell_length_c 20.5584 _cell_angle_alpha 90.0 _cell_angle_beta 125.8277 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.249283340 0.783762860 0.876342350 C2 C 0.496375550 0.375538290 1.153670990 C3 C 0.061910540 0.500311570 0.852781330 C4 C 0.375689650 0.795557330 1.017769160 C5 C 0.434754410 0.691139460 1.084081530 C6 C -0.053161450 0.711932530 0.839573520 C7 C 0.179313950 0.495043160 0.866953240 C8 C -0.000963920 0.393025340 0.844818850 C9 C 0.434397110 0.487212280 1.084088920 C10 C 0.063713950 0.704187220 0.853674100 C11 C 0.552153860 0.690650580 1.215502100 C12 C 0.374170360 0.388547590 1.016889210 C13 C 0.248516530 0.697965700 0.807369040 C14 C 0.123608400 0.804421750 0.861241090 C15 C 0.247284210 0.406883810 0.874865950 C16 C 0.316473620 0.490219050 0.952116490 C17 C 0.247952590 0.699194270 0.690210810 C18 C 0.317521390 0.694987540 0.952874680 C19 C 0.248784070 0.801028330 0.750182510 C20 C 0.180439770 0.699807880 0.867762380 C21 C 0.245985200 0.386337590 0.625746090 C22 C 0.120809330 0.397457730 0.859559600 C23 C 0.246623650 0.394051060 0.747952880 C24 C 0.247430130 0.493198020 0.806528380 C25 C 0.246869130 0.495299740 0.688692280 C26 C 0.247390040 0.703793510 0.572891130 C27 C -0.058303470 0.516222710 0.838301690 C28 C 0.555234430 0.494651500 1.219339840 C29 C 0.246331320 0.507973440 0.568011400 N1 N 0.005672960 0.805010870 0.846995360 N2 N 0.494089670 0.787838240 1.150305550 N3 N 0.248183960 0.798443560 0.631809310 H1 H 0.250119820 0.941749040 0.876963020 H2 H 0.007077220 0.950884400 0.847646790 H3 H 0.376499690 0.952924010 1.018363830 H4 H 0.494227840 0.933756240 1.150173070 H5 H 0.375551500 0.231556450 1.018756470 H6 H 0.124465370 0.961786930 0.861862420 H7 H 0.246446290 0.249136610 0.874249320 H8 H 0.249612260 0.958394230 0.750814730 H9 H 0.117765940 0.240622190 0.858669480 H10 H 0.245775970 0.237155890 0.745122950 H11 H 0.248958930 0.944334240 0.633010440 H12 H 0.245714990 0.437344610 0.520667390 H13 H 0.601936460 0.421983230 1.271770960 H14 H -0.105565760 0.446858750 0.832363390 H15 H 0.595349740 0.781540310 1.263678790 H16 H -0.095200700 0.805818620 0.834806520 H17 H 0.247663910 0.796533530 0.530557860 O1 O -0.003545980 0.215313330 0.843938530 O2 O 0.245012170 0.208582670 0.623382440 O3 O 0.497076700 0.197710930 1.154835080 #END data_TH1_00115 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 6.9037 _cell_length_b 20.2844 _cell_length_c 18.7564 _cell_angle_alpha 90.0 _cell_angle_beta 103.2399 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.424877090 0.023333140 0.745640650 C2 C 0.858196720 -0.222909670 0.806320480 C3 C 0.591011860 0.079539330 0.545967510 C4 C 0.425820720 -0.101162480 0.776363490 C5 C 0.536237180 -0.160074060 0.790873220 C6 C 0.306082140 0.115243460 0.421080290 C7 C 0.670381870 0.043754480 0.672143980 C8 C 0.658980160 0.098373640 0.479050720 C9 C 0.740224200 -0.161081830 0.791087110 C10 C 0.387603650 0.079611460 0.546703460 C11 C 0.548536360 -0.275808030 0.819383820 C12 C 0.832864690 -0.102384420 0.776588190 C13 C 0.546910360 0.070095000 0.802450670 C14 C 0.324836140 0.061671720 0.610469870 C15 C 0.801727480 0.022784570 0.745703650 C16 C 0.725332070 -0.044841620 0.762412410 C17 C 0.607521030 0.150140510 0.899355020 C18 C 0.520575820 -0.044505030 0.762369670 C19 C 0.474252810 0.109589400 0.850067320 C20 C 0.465656580 0.044038960 0.672150520 C21 C 0.953731810 0.192888990 0.951711900 C22 C 0.731370380 0.061281170 0.609858090 C23 C 0.881535480 0.109430730 0.850662550 C24 C 0.751682760 0.069823250 0.802516700 C25 C 0.811781080 0.150335140 0.899986290 C26 C 0.664842570 0.230313740 0.996384870 C27 C 0.499192290 0.116215140 0.416711150 C28 C 0.744938630 -0.280150400 0.820422790 C29 C 0.862818430 0.232838380 0.999819140 N1 N 0.249821910 0.097600330 0.483744390 N2 N 0.445464090 -0.217918280 0.805143300 N3 N 0.539302900 0.190451450 0.947952970 H1 H 0.266900910 0.023562240 0.745610940 H2 H 0.104355320 0.097618000 0.484394280 H3 H 0.268460410 -0.100913050 0.776326300 H4 H 0.299489150 -0.217084310 0.804958100 H5 H 0.990064490 -0.104798060 0.777148730 H6 H 0.167495810 0.061892530 0.610465640 H7 H 0.959461190 0.022554310 0.745727570 H8 H 0.316885960 0.109809160 0.850020210 H9 H 0.886803000 0.061732410 0.607515190 H10 H 1.039584750 0.110716850 0.852515570 H11 H 0.393089630 0.190234110 0.947405540 H12 H 0.958275520 0.264893930 1.038745230 H13 H 0.822335590 -0.326677770 0.831865740 H14 H 0.538958990 0.130400560 0.366335710 H15 H 0.461947340 -0.317786370 0.829736580 H16 H 0.185357860 0.128335510 0.375354740 H17 H 0.594637960 0.259620540 1.031671370 O1 O 0.835636730 0.098604900 0.477307320 O2 O 1.132337910 0.193774230 0.953094760 O3 O 1.036165410 -0.224803160 0.806732980 #END data_TH1_00116 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 27.4164 _cell_length_b 10.2993 _cell_length_c 21.8889 _cell_angle_alpha 90.0 _cell_angle_beta 51.145 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.135744940 0.387497860 0.407676620 C2 C 0.101580170 -0.169596130 0.453971980 C3 C 0.157960520 0.422940710 0.195048420 C4 C 0.071252030 0.192712960 0.498885190 C5 C 0.064537800 0.056745760 0.507859520 C6 C 0.087981350 0.600816510 0.182553810 C7 C 0.183683820 0.326710720 0.272287160 C8 C 0.168065700 0.429920270 0.119972350 C9 C 0.108172970 -0.026065390 0.445199370 C10 C 0.114130690 0.504006730 0.258679580 C11 C 0.007045210 -0.128875910 0.589068060 C12 C 0.158731730 0.028700880 0.373265890 C13 C 0.202273390 0.406828480 0.379425210 C14 C 0.104939010 0.496571030 0.329594940 C15 C 0.217038140 0.236561860 0.290946390 C16 C 0.165358160 0.161382390 0.364399120 C17 C 0.283970020 0.498998450 0.376916440 C18 C 0.121208910 0.243451390 0.427795150 C19 C 0.220330430 0.493166410 0.409927290 C20 C 0.139522610 0.408683280 0.335735330 C21 C 0.395692610 0.423186190 0.278456300 C22 C 0.192594420 0.334107250 0.203116250 C23 C 0.308560720 0.330672500 0.283860100 C24 C 0.246468890 0.324851380 0.316001820 C25 C 0.328454290 0.417903000 0.313747780 C26 C 0.365057190 0.592666100 0.375436900 C27 C 0.129343340 0.525733200 0.119180380 C28 C 0.047305740 -0.213873740 0.531216740 C29 C 0.410172770 0.517460310 0.314684410 N1 N 0.080114790 0.591329020 0.250566360 N2 N 0.014822510 0.002569450 0.578573910 N3 N 0.303686120 0.584755340 0.406201070 H1 H 0.101665450 0.450769320 0.456608460 H2 H 0.048779080 0.649241540 0.296171110 H3 H 0.037315900 0.255771070 0.547609160 H4 H -0.016345580 0.062006320 0.623328420 H5 H 0.191505950 -0.037672110 0.326175550 H6 H 0.070998330 0.559574570 0.378350430 H7 H 0.251063110 0.173385590 0.242086820 H8 H 0.186373460 0.556182100 0.458663980 H9 H 0.225966920 0.273075360 0.153054320 H10 H 0.343951520 0.269574410 0.235207430 H11 H 0.271776330 0.642691720 0.451401810 H12 H 0.458329850 0.526012410 0.291639570 H13 H 0.039875490 -0.317350930 0.541341170 H14 H 0.134486130 0.535538250 0.066200710 H15 H -0.033519500 -0.159942680 0.646820110 H16 H 0.058819560 0.672505260 0.183063810 H17 H 0.374918540 0.663223970 0.403101410 O1 O 0.206045330 0.360051600 0.063829080 O2 O 0.435194420 0.353317480 0.223344660 O3 O 0.139117000 -0.243426820 0.400033790 #END data_TH1_00117 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 36.0265 _cell_length_b 6.9031 _cell_length_c 20.2339 _cell_angle_alpha 90.0 _cell_angle_beta 97.1402 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.126198780 0.539084900 0.251991030 C2 C 0.127208340 0.937105560 0.504621630 C3 C 0.219190810 0.824513810 0.177807530 C4 C 0.126331230 0.522145690 0.379888080 C5 C 0.126587470 0.624121890 0.440322030 C6 C 0.276650840 0.614177790 0.131155700 C7 C 0.160761700 0.828509490 0.224812060 C8 C 0.250375710 0.932461920 0.152939010 C9 C 0.126938680 0.827994210 0.441197190 C10 C 0.218482540 0.620655630 0.177956260 C11 C 0.126754240 0.619827250 0.559204840 C12 C 0.127034910 0.929078540 0.380823180 C13 C 0.092218340 0.626929600 0.209858400 C14 C 0.188768080 0.519790560 0.201644550 C15 C 0.126850260 0.915916860 0.252258030 C16 C 0.126786730 0.829791970 0.321792850 C17 C 0.033980230 0.629214870 0.137821280 C18 C 0.126432220 0.625050670 0.321608300 C19 C 0.063414210 0.525606960 0.174377120 C20 C 0.160389110 0.623769870 0.224684220 C21 C 0.003087950 0.943928980 0.099161110 C22 C 0.189785290 0.926710960 0.201670510 C23 C 0.063801110 0.932552410 0.174275300 C24 C 0.092553200 0.831672830 0.209979780 C25 C 0.033974020 0.833105510 0.137523670 C26 C -0.024341800 0.628135250 0.065669270 C27 C 0.279026830 0.809907890 0.129646190 C28 C 0.127095490 0.815634180 0.563511760 C29 C -0.026047500 0.824054180 0.063279400 N1 N 0.247460580 0.520478920 0.154443900 N2 N 0.126502530 0.525038590 0.499816490 N3 N 0.004591830 0.531741160 0.101601580 H1 H 0.125927430 0.381118430 0.251879710 H2 H 0.246896560 0.374616660 0.154595230 H3 H 0.126062100 0.364799500 0.379755160 H4 H 0.126253240 0.379164500 0.499073960 H5 H 0.127311410 1.085959740 0.383178640 H6 H 0.188486080 0.362444740 0.201543310 H7 H 0.127124240 1.073644320 0.252370210 H8 H 0.063153690 0.368260290 0.174273180 H9 H 0.191152690 1.083551120 0.200891310 H10 H 0.062973790 1.089494440 0.173022880 H11 H 0.004653690 0.385849830 0.101884690 H12 H -0.049313280 0.896085820 0.034386590 H13 H 0.127290140 0.886374680 0.611247570 H14 H 0.302483610 0.879771140 0.110926910 H15 H 0.126660410 0.527208380 0.602396460 H16 H 0.297659780 0.520764030 0.114067840 H17 H -0.045718810 0.536687350 0.039348780 O1 O 0.251505720 1.110169070 0.152417310 O2 O 0.002578780 1.121711850 0.098254730 O3 O 0.127528000 1.114843100 0.506424990 #END data_TH1_00118 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 10.5039 _cell_length_b 6.9067 _cell_length_c 44.4546 _cell_angle_alpha 90.0 _cell_angle_beta 52.9496 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.757392220 0.274102600 0.625191420 C2 C 0.263724050 -0.122513260 0.627978840 C3 C 1.172669750 -0.023121620 0.532140560 C4 C 0.509144880 0.291625790 0.625962210 C5 C 0.391007210 0.189989190 0.626645790 C6 C 1.435803230 0.179612810 0.472828040 C7 C 0.908629370 -0.019557480 0.591467730 C8 C 1.311759260 -0.135015460 0.500993250 C9 C 0.387732150 -0.013759910 0.627252390 C10 C 1.172898020 0.180663080 0.531902140 C11 C 0.160238730 0.194830320 0.627371830 C12 C 0.504195120 -0.115065350 0.627164050 C13 C 0.737909470 0.190389280 0.659560090 C14 C 1.040356250 0.285289370 0.561590060 C15 C 0.753973550 -0.102508380 0.626299920 C16 C 0.619591050 -0.016110520 0.626495730 C17 C 0.706079810 0.195066870 0.717770980 C18 C 0.621523740 0.188510590 0.625893700 C19 C 0.723190500 0.295074460 0.687872390 C20 C 0.910398280 0.185064500 0.590884390 C21 C 0.686055630 -0.115705180 0.750112660 C22 C 1.038101420 -0.121433030 0.562468540 C23 C 0.719322790 -0.111594500 0.689385910 C24 C 0.736041640 -0.014231610 0.660181460 C25 C 0.704031060 -0.008661310 0.718729220 C26 C 0.674268980 0.203116650 0.776049900 C27 C 1.443251160 -0.016266080 0.471335470 C28 C 0.150360210 -0.000842110 0.627977110 C29 C 0.671375000 0.007556970 0.778669290 N1 N 1.305496040 0.277010960 0.502017580 N2 N 0.276263370 0.289289580 0.626725340 N3 N 0.691023180 0.295975970 0.746685050 H1 H 0.758829360 0.431976220 0.624724990 H2 H 1.305402980 0.422828030 0.501905070 H3 H 0.510622570 0.448879240 0.625496290 H4 H 0.278838990 0.435074680 0.626288400 H5 H 0.498420590 -0.271844450 0.627637480 H6 H 1.041734330 0.442544230 0.561137360 H7 H 0.752545630 -0.260143510 0.626762580 H8 H 0.724637330 0.452327450 0.687397970 H9 H 1.041647890 -0.278323010 0.561817090 H10 H 0.717308160 -0.268313230 0.690945470 H11 H 0.692522140 0.441744180 0.745942010 H12 H 0.657971640 -0.061636700 0.802256180 H13 H 0.057147820 -0.071321230 0.628478960 H14 H 1.548043480 -0.089106380 0.447853810 H15 H 0.077107150 0.287594270 0.627365190 H16 H 1.532282910 0.270233860 0.451064280 H17 H 0.663530060 0.297047120 0.796985900 O1 O 1.313836650 -0.312724740 0.500680940 O2 O 0.684040370 -0.293286290 0.751451460 O3 O 0.258884310 -0.300140070 0.628502080 #END data_TH1_00119 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 31.0645 _cell_length_b 6.9027 _cell_length_c 25.0717 _cell_angle_alpha 90.0 _cell_angle_beta 99.2404 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.114287070 0.727995580 0.409030480 C2 C -0.043778470 1.141350680 0.434048260 C3 C 0.205396410 1.008063470 0.533195960 C4 C 0.033119560 0.718856560 0.421365820 C5 C -0.004655830 0.824499890 0.427365020 C6 C 0.260490570 0.794424970 0.610204110 C7 C 0.148715610 1.015423260 0.455044960 C8 C 0.235998640 1.114212410 0.574824230 C9 C -0.004143440 1.028391090 0.427753110 C10 C 0.204070180 0.804251870 0.532400160 C11 C -0.080031660 0.827453540 0.438881900 C12 C 0.034658600 1.125777580 0.422067220 C13 C 0.125782880 0.813547560 0.356910410 C14 C 0.174924610 0.705100390 0.492732160 C15 C 0.116092240 1.104780060 0.409622970 C16 C 0.071559020 1.022909010 0.416210030 C17 C 0.144716540 0.811936860 0.267738880 C18 C 0.070603030 0.818191100 0.415883600 C19 C 0.134598200 0.710322820 0.312917060 C20 C 0.147715330 0.810710650 0.454698350 C21 C 0.156437720 1.124508580 0.220101120 C22 C 0.177184660 1.111950840 0.493790600 C23 C 0.136649540 1.117195910 0.313072230 C24 C 0.126769910 1.018263710 0.357203060 C25 C 0.145808780 1.015777900 0.267510410 C26 C 0.163669540 0.806955460 0.178440990 C27 C 0.263411160 0.990012520 0.613236230 C28 C -0.081737210 1.023489940 0.439589040 C29 C 0.165272290 1.002712970 0.175618830 N1 N 0.231871820 0.702409680 0.571232510 N2 N -0.042885680 0.729060370 0.432981560 N3 N 0.153748790 0.712520400 0.222845870 H1 H 0.113530790 0.570049020 0.408784640 H2 H 0.230868060 0.556583990 0.570586440 H3 H 0.032380730 0.561528880 0.421120470 H4 H -0.043177570 0.583165660 0.432695660 H5 H 0.033988480 1.282775830 0.422534240 H6 H 0.174159790 0.547775080 0.492471610 H7 H 0.116848140 1.262487660 0.409872860 H8 H 0.133844960 0.552996340 0.312686660 H9 H 0.179005110 1.268707580 0.495502590 H10 H 0.137761300 1.274044430 0.311636400 H11 H 0.152949130 0.566668350 0.223097180 H12 H 0.173224870 1.073170230 0.139917690 H13 H -0.111622550 1.097128610 0.444325970 H14 H 0.286387880 1.058523390 0.644557700 H15 H -0.107892390 0.737483440 0.442933350 H16 H 0.280580580 0.699804420 0.638372950 H17 H 0.170132020 0.714099170 0.145807720 O1 O 0.237639260 1.291850660 0.576205440 O2 O 0.157568860 1.302213070 0.219128320 O3 O -0.043985710 1.319168020 0.434504350 #END data_TH1_00120 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 -x,-y,-z 4 +x,-y,1/2+z _cell_length_a 10.4745 _cell_length_b 6.9079 _cell_length_c 44.2175 _cell_angle_alpha 90.0 _cell_angle_beta 53.8878 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.760764740 0.467878490 0.123939060 C2 C 0.273122550 0.858232800 0.122921330 C3 C 0.715211740 0.769915610 0.215241820 C4 C 0.513012570 0.447255570 0.124288830 C5 C 0.396380430 0.547392210 0.124021610 C6 C 0.685705780 0.570321670 0.273858940 C7 C 0.744463420 0.763248250 0.156830670 C8 C 0.700011010 0.883418590 0.245790600 C9 C 0.395511730 0.751054400 0.123212920 C10 C 0.714834490 0.566180940 0.215694290 C11 C 0.166087030 0.539666910 0.124325170 C12 C 0.512843020 0.853793070 0.122676590 C13 C 0.912777080 0.551444200 0.089416530 C14 C 0.729348350 0.460020810 0.186574600 C15 C 0.761766390 0.844361770 0.122445370 C16 C 0.626764390 0.756303300 0.122937900 C17 C 1.171848290 0.546565680 0.031093620 C18 C 0.626297690 0.551752520 0.123748860 C19 C 1.039849160 0.446694940 0.061153890 C20 C 0.743924200 0.558694620 0.157623600 C21 C 1.312516110 0.857123050 -0.001628960 C22 C 0.730292330 0.866622190 0.185275140 C23 C 1.042336400 0.853224850 0.059223810 C24 C 0.913406390 0.755995640 0.088585820 C25 C 1.173982650 0.750223500 0.029926300 C26 C 1.431288680 0.538316240 -0.027294140 C27 C 0.685224400 0.766242600 0.275119270 C28 C 0.158540640 0.735171690 0.123555700 C29 C 1.440903070 0.733802500 -0.030117660 N1 N 0.699969990 0.471414250 0.245222300 N2 N 0.280742160 0.446679610 0.124557000 N3 N 1.301578850 0.445589430 0.002224090 H1 H 0.760340130 0.310058460 0.124566960 H2 H 0.699730910 0.325629980 0.245488850 H3 H 0.512629840 0.290056070 0.124915390 H4 H 0.281584620 0.300959570 0.125137520 H5 H 0.508908700 1.010464580 0.122062140 H6 H 0.728930850 0.302818700 0.187188310 H7 H 0.762182120 1.001943480 0.121821460 H8 H 1.039392670 0.289495480 0.061789110 H9 H 0.730177270 1.023517430 0.185748920 H10 H 1.047649540 1.009886730 0.057501720 H11 H 1.299797890 0.299871790 0.003116820 H12 H 1.545161030 0.802891700 -0.053822340 H13 H 0.066356320 0.804469490 0.123392720 H14 H 0.673730960 0.840297910 0.298162080 H15 H 0.082045530 0.445884500 0.124799480 H16 H 0.674851770 0.480855870 0.295384890 H17 H 1.525448900 0.444344100 -0.048176730 O1 O 0.700044220 1.061110980 0.245908410 O2 O 1.316663950 1.034641640 -0.003151210 O3 O 0.270325400 1.035759000 0.122230770 #END data_TH1_00121 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 6.9041 _cell_length_b 30.1971 _cell_length_c 13.3414 _cell_angle_alpha 90.0 _cell_angle_beta 114.1011 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.268503920 0.386669080 0.262694360 C2 C 0.753008620 0.549587900 0.389592440 C3 C 0.730694440 0.294710200 0.476804280 C4 C 0.294615120 0.468374580 0.325937900 C5 C 0.417309160 0.507370290 0.356333380 C6 C 0.629463810 0.235668040 0.608739490 C7 C 0.623684110 0.353547700 0.342450130 C8 C 0.897917610 0.263931230 0.548609330 C9 C 0.622153500 0.508653740 0.357691090 C10 C 0.525432100 0.294257660 0.474987690 C11 C 0.453120730 0.583346020 0.415236040 C12 C 0.703222560 0.470415610 0.328256010 C13 C 0.268533100 0.376807730 0.150393640 C14 C 0.368083570 0.323589200 0.406564490 C15 C 0.646686050 0.388175910 0.264546090 C16 C 0.583703800 0.432326000 0.298572140 C17 C 0.120431360 0.359365490 -0.041976590 C18 C 0.378214530 0.431482290 0.297545150 C19 C 0.092920870 0.367825130 0.055330980 C20 C 0.418176270 0.352749190 0.341402290 C21 C 0.355096720 0.351204510 -0.144268690 C22 C 0.777054620 0.324894150 0.409280550 C23 C 0.500507230 0.369358450 0.056285520 C24 C 0.473960570 0.377620690 0.151336600 C25 C 0.324126820 0.360074340 -0.042158710 C26 C -0.031254320 0.341876220 -0.234629130 C27 C 0.829763260 0.234393720 0.614382200 C28 C 0.651028600 0.586795000 0.418255060 C29 C 0.160087430 0.342047070 -0.240419330 N1 N 0.480281670 0.264517220 0.541531590 N2 N 0.337970740 0.545048800 0.385366240 N3 N -0.052847460 0.350214660 -0.138977230 H1 H 0.109975470 0.386036930 0.261923100 H2 H 0.333305620 0.264250320 0.540099610 H3 H 0.136704280 0.467730270 0.325161950 H4 H 0.191366590 0.544055030 0.384342950 H5 H 0.861427590 0.472476530 0.330144630 H6 H 0.210155750 0.322971480 0.405769400 H7 H 0.804981620 0.388806250 0.265324890 H8 H -0.064962050 0.367195100 0.054592530 H9 H 0.936536560 0.324412350 0.412567870 H10 H 0.655173060 0.369653810 0.053425460 H11 H -0.198451160 0.349724100 -0.138657690 H12 H 0.171973420 0.335318400 -0.317333010 H13 H 0.738120950 0.617557770 0.442244000 H14 H 0.944212290 0.211183790 0.668387190 H15 H 0.374774820 0.610624650 0.436228520 H16 H 0.575938330 0.213988440 0.656965010 H17 H -0.177825700 0.335145990 -0.305172510 O1 O 1.077829390 0.263822700 0.551381540 O2 O 0.531400610 0.351656430 -0.146103170 O3 O 0.931970610 0.551365950 0.391323980 #END data_TH1_00122 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,+z 3 1/4-x,1/4+y,1/4+z 4 1/4+x,1/4-y,1/4+z 5 +x,1/2+y,1/2+z 6 -x,1/2-y,1/2+z 7 1/4-x,3/4+y,3/4+z 8 1/4+x,3/4-y,3/4+z 9 1/2+x,+y,1/2+z 10 1/2-x,-y,1/2+z 11 3/4-x,1/4+y,3/4+z 12 3/4+x,1/4-y,3/4+z 13 1/2+x,1/2+y,+z 14 1/2-x,1/2-y,+z 15 3/4-x,3/4+y,1/4+z 16 3/4+x,3/4-y,1/4+z _cell_length_a 36.6686 _cell_length_b 40.4474 _cell_length_c 6.8975 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.879597100 0.740275290 0.675004510 C2 C 0.849122400 0.861432180 0.255549650 C3 C 0.979899340 0.711384140 0.395514070 C4 C 0.863691080 0.802653210 0.681179860 C5 C 0.856418700 0.831604250 0.574073470 C6 C 1.041787340 0.695040950 0.609741360 C7 C 0.916918320 0.728825500 0.387681280 C8 C 1.013540620 0.701639590 0.289551810 C9 C 0.856752880 0.831058760 0.370045860 C10 C 0.979087940 0.712395000 0.599442070 C11 C 0.841682030 0.889533400 0.568358250 C12 C 0.864462450 0.801169340 0.274005390 C13 C 0.851716970 0.716167960 0.590744400 C14 C 0.947034860 0.721666530 0.698414750 C15 C 0.880386320 0.738609500 0.297999240 C16 C 0.871568140 0.772889320 0.378302850 C17 C 0.803839120 0.675665640 0.594646880 C18 C 0.871143750 0.773775090 0.583141630 C19 C 0.827967840 0.696712470 0.695155650 C20 C 0.916469150 0.729737210 0.592513660 C21 C 0.778653410 0.652418650 0.283128460 C22 C 0.948226510 0.719769140 0.291328640 C23 C 0.828559610 0.694694160 0.288056560 C24 C 0.852130070 0.715249590 0.385909030 C25 C 0.803971040 0.674515750 0.390700460 C26 C 0.755892010 0.635116160 0.601925470 C27 C 1.044394800 0.693562430 0.414055760 C28 C 0.841572480 0.890697880 0.372110260 C29 C 0.754621560 0.632828760 0.406133650 N1 N 1.010300130 0.704131070 0.701577610 N2 N 0.848831380 0.861056550 0.668186190 N3 N 0.779613520 0.655777320 0.695271110 H1 H 0.879267910 0.740974030 0.833043590 H2 H 1.009658020 0.704870900 0.847486170 H3 H 0.863367050 0.803338590 0.838600210 H4 H 0.848608800 0.861390380 0.814181180 H5 H 0.864514920 0.801569260 0.116863010 H6 H 0.946694290 0.722366130 0.855832100 H7 H 0.880717870 0.737912610 0.140199200 H8 H 0.827648610 0.697412750 0.852574030 H9 H 0.949737730 0.718744130 0.134489030 H10 H 0.827985670 0.693234260 0.131159470 H11 H 0.779566430 0.656639610 0.841196310 H12 H 0.735544090 0.616242270 0.336555410 H13 H 0.835815740 0.913613450 0.297321420 H14 H 1.069695350 0.686281960 0.345691880 H15 H 0.836132190 0.911014010 0.657376860 H16 H 1.064410950 0.689131830 0.704587010 H17 H 0.738257070 0.620763140 0.695671010 O1 O 1.014797920 0.700615130 0.111815740 O2 O 0.778357260 0.651054180 0.105352480 O3 O 0.849296550 0.861464500 0.077589070 #END data_TH1_00123 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,1/2+z 3 1/2-x,1/2+y,1/2+z 4 1/2+x,1/2-y,+z _cell_length_a 17.603 _cell_length_b 20.0921 _cell_length_c 6.913 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.746219290 0.522635320 0.608463110 C2 C 0.763909400 0.267642930 0.217941350 C3 C 0.551278560 0.606184390 0.318588740 C4 C 0.755493130 0.394181930 0.628885210 C5 C 0.759708920 0.333163510 0.528712490 C6 C 0.429956800 0.659830290 0.525580120 C7 C 0.674176260 0.552722950 0.317669860 C8 C 0.485931340 0.634155570 0.209168280 C9 C 0.759482130 0.331687180 0.325156880 C10 C 0.552311570 0.606593820 0.522169230 C11 C 0.768263850 0.213732570 0.536260250 C12 C 0.754974210 0.392051090 0.222562130 C13 C 0.812667480 0.561085230 0.520627380 C14 C 0.614581110 0.579943020 0.624439960 C15 C 0.745694200 0.521263950 0.232179380 C16 C 0.750852690 0.451651530 0.320087510 C17 C 0.926254950 0.627271080 0.518141580 C18 C 0.751136140 0.452436250 0.524529870 C19 C 0.868644400 0.593990540 0.621702450 C20 C 0.674500900 0.553448750 0.522112650 C21 C 0.987127380 0.661854290 0.203775310 C22 C 0.613353510 0.578759140 0.218094810 C23 C 0.868695020 0.592867950 0.215347980 C24 C 0.812419450 0.560361890 0.316181930 C25 C 0.926670520 0.626935140 0.314546370 C26 C 1.039998210 0.693573920 0.519015090 C27 C 0.425397850 0.660990970 0.330027430 C28 C 0.768297620 0.208831780 0.340852570 C29 C 1.043712450 0.695184450 0.323374030 N1 N 0.491140410 0.633614990 0.620668370 N2 N 0.764132090 0.273678420 0.629284690 N3 N 0.983378200 0.660844290 0.615370980 H1 H 0.746435870 0.523209810 0.766199720 H2 H 0.491999830 0.633856730 0.766334900 H3 H 0.755704870 0.394776380 0.786001800 H4 H 0.764281560 0.274851880 0.774928910 H5 H 0.754912910 0.389225480 0.065970630 H6 H 0.614821520 0.580504290 0.781557460 H7 H 0.745471770 0.520689650 0.074681360 H8 H 0.868840700 0.594556830 0.778820050 H9 H 0.610828690 0.579199640 0.061425000 H10 H 0.870618660 0.593550200 0.058630280 H11 H 0.982968810 0.661020270 0.761051090 H12 H 1.089229720 0.721519010 0.251364970 H13 H 0.771622980 0.160664010 0.271522270 H14 H 0.376220080 0.682079320 0.259039480 H15 H 0.771497520 0.170608690 0.629930230 H16 H 0.385561570 0.679526880 0.617745560 H17 H 1.081508510 0.718033160 0.610255400 O1 O 0.483954290 0.634247120 0.031676830 O2 O 0.988470460 0.662157810 0.026247610 O3 O 0.763762070 0.265311830 0.040508080 #END data_TH1_00124 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 17.8609 _cell_length_b 6.9003 _cell_length_c 20.861 _cell_angle_alpha 90.0 _cell_angle_beta 98.2911 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.750004940 0.976625960 0.504672850 C2 C 1.000765150 1.378268490 0.656050270 C3 C 0.749110960 1.261819320 0.320545510 C4 C 0.877085610 0.961431500 0.581973180 C5 C 0.937070460 1.064276910 0.618160430 C6 C 0.748510380 1.051174140 0.206452620 C7 C 0.749702960 1.266040670 0.436393420 C8 C 0.748796010 1.369693380 0.258798320 C9 C 0.937815550 1.268244110 0.618074380 C10 C 0.749100650 1.057877700 0.321785850 C11 C 1.055206350 1.061608870 0.689942230 C12 C 0.877769250 1.368542660 0.581305630 C13 C 0.681230570 1.063684810 0.529917790 C14 C 0.749389260 0.957083890 0.380616000 C15 C 0.750043410 1.353614820 0.503692000 C16 C 0.819178610 1.268407230 0.545955570 C17 C 0.563822820 1.064567160 0.573355390 C18 C 0.819118070 1.063580130 0.546465370 C19 C 0.623509420 0.961629910 0.551537030 C20 C 0.749684470 1.061215900 0.436964630 C21 C 0.500483580 1.378654580 0.595985080 C22 C 0.749417700 1.364172390 0.378928790 C23 C 0.622914140 1.368737210 0.550714890 C24 C 0.681212920 1.268512840 0.529399110 C25 C 0.563122150 1.268534080 0.573093220 C26 C 0.446241480 1.062081110 0.616850370 C27 C 0.748500520 1.246977800 0.201897680 C28 C 1.059365600 1.257554410 0.691953910 C29 C 0.442140270 1.258032360 0.617865380 N1 N 0.748801010 0.957547620 0.264253330 N2 N 0.996248750 0.965968200 0.654378490 N3 N 0.504900660 0.966348420 0.595399160 H1 H 0.749990760 0.818593730 0.505081750 H2 H 0.748793060 0.811625880 0.265253600 H3 H 0.877050540 0.804019530 0.582365430 H4 H 0.995601730 0.820024650 0.654366580 H5 H 0.880017000 1.525519940 0.582249180 H6 H 0.749375470 0.799672620 0.381046680 H7 H 0.750060980 1.511407990 0.503279780 H8 H 0.623509890 0.804217920 0.551933910 H9 H 0.749414110 1.521073530 0.376341890 H10 H 0.620710770 1.525718060 0.551123020 H11 H 0.505516910 0.820403880 0.595543410 H12 H 0.394983350 1.329530010 0.635117340 H13 H 1.106759840 1.328977560 0.720553600 H14 H 0.748272410 1.316780700 0.155449280 H15 H 1.098183710 0.969543960 0.716293040 H16 H 0.748292750 0.957640420 0.164725970 H17 H 0.403447500 0.970083530 0.632909590 O1 O 0.748819900 1.547471560 0.256713090 O2 O 0.498833510 1.556491480 0.596117840 O3 O 1.002457990 1.556103090 0.656585440 #END data_TH1_00125 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 +z,+x,+y 3 +y,+z,+x 4 -x,-y,-z 5 -z,-x,-y 6 -y,-z,-x _cell_length_a 26.3749 _cell_length_b 26.3749 _cell_length_c 26.3749 _cell_angle_alpha 119.2472 _cell_angle_beta 119.2472 _cell_angle_gamma 119.2472 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.879985590 0.167700270 0.792598110 C2 C 0.589970650 -0.346153000 0.408339780 C3 C 0.504209780 -0.111851000 0.584484310 C4 C 0.951640860 0.126101380 0.816258550 C5 C 0.875498570 -0.003588270 0.717584800 C6 C 0.658012910 0.102469760 0.842701570 C7 C 0.557319760 -0.119710490 0.531858880 C8 C 0.365978990 -0.217831520 0.502459550 C9 C 0.671968240 -0.207956740 0.513985420 C10 C 0.708390670 0.092142810 0.787810380 C11 C 0.930635860 -0.053718570 0.728160630 C12 C 0.545041020 -0.281451340 0.409830930 C13 C 0.795657210 0.109386320 0.672854520 C14 C 0.838109080 0.191136630 0.863973260 C15 C 0.503205420 -0.209431700 0.416202990 C16 C 0.619092640 -0.155095620 0.505893460 C17 C 0.799335030 0.157626540 0.615965000 C18 C 0.823789220 0.049826920 0.710394910 C19 C 0.899897500 0.235625830 0.747217690 C20 C 0.762050410 0.085189880 0.736345770 C21 C 0.487882620 -0.130065860 0.272141460 C22 C 0.430933750 -0.216082440 0.457785170 C23 C 0.493041020 -0.171369600 0.340447170 C24 C 0.590944050 -0.095503330 0.468330680 C25 C 0.595509830 -0.046115980 0.411974500 C26 C 0.806378470 0.209309360 0.562362460 C27 C 0.460314540 -0.093277300 0.648893710 C28 C 0.736640550 -0.251588650 0.532798140 C29 C 0.610695780 0.015008040 0.364753850 N1 N 0.780068760 0.194322540 0.912132860 N2 N 1.000042520 0.068304290 0.819701970 N3 N 0.899783010 0.280531390 0.685929160 H1 H 1.037929510 0.325791730 0.950383020 H2 H 0.926217370 0.340278570 1.057566690 H3 H 1.108954400 0.283581770 0.973423750 H4 H 1.145620770 0.214586000 0.965376510 H5 H 0.389139930 -0.439485540 0.253252000 H6 H 0.995443990 0.348606070 1.021128510 H7 H 0.345499000 -0.367285330 0.258659530 H8 H 1.057218470 0.393090840 0.904392400 H9 H 0.273040190 -0.372971110 0.302038760 H10 H 0.336230980 -0.327481310 0.182656740 H11 H 1.045621280 0.426267310 0.831945720 H12 H 0.541063260 -0.036783110 0.270874640 H13 H 0.686301660 -0.344217700 0.464663240 H14 H 0.367656810 -0.161654920 0.598533280 H15 H 1.041739730 0.019169130 0.822961950 H16 H 0.730728260 0.197353670 0.953626820 H17 H 0.899981750 0.319243050 0.633809310 O1 O 0.187498300 -0.395632280 0.325643910 O2 O 0.310198190 -0.307271650 0.093797960 O3 O 0.412968610 -0.524803020 0.230905630 #END data_TH1_00126 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 20.1078 _cell_length_b 6.9042 _cell_length_c 35.5624 _cell_angle_alpha 90.0 _cell_angle_beta 89.4092 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.469966390 0.516322890 0.376059300 C2 C 0.730025400 0.153254770 0.377107770 C3 C 0.378692890 0.225586200 0.470747090 C4 C 0.598232900 0.550643550 0.375589670 C5 C 0.660548160 0.457038490 0.375874500 C6 C 0.315320210 0.432008250 0.528161780 C7 C 0.439356390 0.225227260 0.411770720 C8 C 0.348287960 0.115875890 0.502535300 C9 C 0.664593460 0.253577860 0.376802200 C10 C 0.375758640 0.429155110 0.469455730 C11 C 0.779946740 0.477507090 0.375514340 C12 C 0.605490800 0.144422160 0.377447600 C13 C 0.436775320 0.421259000 0.342304510 C14 C 0.404753940 0.531700930 0.439172100 C15 C 0.476085380 0.140068290 0.377782240 C16 C 0.544627490 0.235532530 0.377172420 C17 C 0.377703260 0.406423680 0.284031890 C18 C 0.541263340 0.439954750 0.376235940 C19 C 0.406076120 0.516255870 0.313192110 C20 C 0.436053400 0.429654650 0.410815800 C21 C 0.350909220 0.085415940 0.254012310 C22 C 0.411026120 0.125383120 0.441349380 C23 C 0.412364230 0.109865860 0.314735870 C24 C 0.440080500 0.216825320 0.343221510 C25 C 0.380651610 0.202768340 0.284605160 C26 C 0.318481310 0.394929130 0.225665790 C27 C 0.316376130 0.236450170 0.531113820 C28 C 0.787315620 0.282567300 0.376394280 C29 C 0.319587810 0.198869720 0.224515720 N1 N 0.343907690 0.527367940 0.498427580 N2 N 0.718795930 0.564076780 0.375249940 N3 N 0.346456530 0.497448760 0.254345810 H1 H 0.467401520 0.674047510 0.375338800 H2 H 0.341866430 0.673026620 0.497445830 H3 H 0.595655720 0.707745880 0.374873260 H4 H 0.715784050 0.709640570 0.374588670 H5 H 0.610293100 -0.011913140 0.378160470 H6 H 0.402211530 0.688806600 0.438442600 H7 H 0.478646700 -0.017417400 0.378504720 H8 H 0.403526070 0.673363030 0.312484250 H9 H 0.412427450 -0.031286010 0.443173240 H10 H 0.413792900 -0.047073170 0.314354050 H11 H 0.344404290 0.643183990 0.253993070 H12 H 0.297006120 0.121905150 0.201438340 H13 H 0.836383060 0.218425390 0.376583650 H14 H 0.293311980 0.165244230 0.554992310 H15 H 0.821911280 0.575871570 0.374969920 H16 H 0.291855790 0.523964420 0.549107450 H17 H 0.295451160 0.481661980 0.204013880 O1 O 0.350334620 -0.061608180 0.504178390 O2 O 0.352944860 -0.092273580 0.254008160 O3 O 0.734594870 -0.023981690 0.377925600 #END data_TH1_00127 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 6.9064 _cell_length_b 30.5933 _cell_length_c 12.6219 _cell_angle_alpha 90.0 _cell_angle_beta 100.3352 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.891314370 0.615540220 0.775032180 C2 C 1.199399460 0.653474320 0.386752100 C3 C 1.255341500 0.701432240 0.998033510 C4 C 0.827674380 0.637015000 0.573282490 C5 C 0.908174180 0.646022570 0.480562200 C6 C 1.092159800 0.759122420 1.128661050 C7 C 1.210618600 0.645276410 0.861301870 C8 C 1.389698310 0.730087340 1.073070150 C9 C 1.112817630 0.644045900 0.484014100 C10 C 1.050145430 0.703187500 0.992585110 C11 C 0.860544440 0.665890790 0.293328920 C12 C 1.236444260 0.632938410 0.581454430 C13 C 0.976568200 0.570358430 0.806841010 C14 C 0.924128500 0.675857800 0.921142200 C15 C 1.270066060 0.611666100 0.783543200 C16 C 1.158137870 0.624138420 0.672030490 C17 C 0.973694770 0.494772990 0.857845970 C18 C 0.952367650 0.626236190 0.667467900 C19 C 0.872187420 0.534257730 0.829596770 C20 C 1.004819590 0.647363770 0.856630530 C21 C 1.287221440 0.450752650 0.892456230 C22 C 1.333387240 0.671973950 0.931083110 C23 C 1.281177360 0.529663450 0.839062580 C24 C 1.182352790 0.568228700 0.811482060 C25 C 1.178591680 0.492211730 0.862762270 C26 C 0.967438180 0.419118210 0.908868320 C27 C 1.290589900 0.759065280 1.137867230 C28 C 1.055828490 0.664569110 0.291186650 C29 C 1.164173700 0.414451640 0.915081820 N1 N 0.973770060 0.732211600 1.058568090 N2 N 0.786884650 0.656972560 0.384563600 N3 N 0.873133820 0.457864400 0.881221800 H1 H 0.732543870 0.617166250 0.771465350 H2 H 0.826903220 0.733412340 1.054537480 H3 H 0.669535990 0.638632270 0.569765570 H4 H 0.640502360 0.658369860 0.382279160 H5 H 1.393308100 0.631701960 0.581467110 H6 H 0.765971950 0.677466210 0.917561590 H7 H 1.428597600 0.610046040 0.787106310 H8 H 0.714042650 0.535889210 0.826043490 H9 H 1.491943860 0.671412790 0.937205720 H10 H 1.438823150 0.526623850 0.843575840 H11 H 0.726527870 0.459771410 0.877655110 H12 H 1.234500520 0.383362940 0.937191890 H13 H 1.109557580 0.671796090 0.217725800 H14 H 1.380272230 0.780756220 1.194082370 H15 H 0.751695580 0.674059270 0.223149680 H16 H 1.015925190 0.780413290 1.176109720 H17 H 0.873644500 0.392527730 0.925382670 O1 O 1.568991840 0.729052820 1.078987900 O2 O 1.465845690 0.447861860 0.897221200 O3 O 1.377436720 0.651937610 0.388136690 #END data_TH1_00128 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 -x,-y,-z 4 +x,-y,1/2+z _cell_length_a 18.435 _cell_length_b 6.9074 _cell_length_c 24.8587 _cell_angle_alpha 90.0 _cell_angle_beta 122.2184 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.729245360 0.265864090 0.457810570 C2 C 0.803321230 -0.142311710 0.685602080 C3 C 0.493080030 -0.016345620 0.319600870 C4 C 0.767758200 0.277502610 0.574330520 C5 C 0.785440310 0.173102040 0.628783160 C6 C 0.347157150 0.195730350 0.235079670 C7 C 0.641468550 -0.022246160 0.406031440 C8 C 0.413876700 -0.123205600 0.273209120 C9 C 0.784767190 -0.030657560 0.628464240 C10 C 0.494883490 0.187357750 0.321119320 C11 C 0.821131140 0.172477920 0.737010180 C12 C 0.766162230 -0.129171690 0.572952230 C13 C 0.794409740 0.179846510 0.444412930 C14 C 0.570348580 0.287187740 0.365308280 C15 C 0.727586060 -0.110703670 0.455988560 C16 C 0.748885760 -0.027516840 0.519761380 C17 C 0.906241910 0.180577080 0.422229870 C18 C 0.749776580 0.177082550 0.520715730 C19 C 0.849832480 0.282579730 0.434005290 C20 C 0.642418080 0.182349230 0.407050980 C21 C 0.965223400 -0.132289440 0.408740800 C22 C 0.567757020 -0.119436710 0.362867560 C23 C 0.848649090 -0.124064100 0.431918510 C24 C 0.793544880 -0.024752190 0.443415660 C25 C 0.906033420 -0.023152100 0.421108950 C26 C 1.018234040 0.184674900 0.400018850 C27 C 0.341117720 0.000204370 0.231110410 C28 C 0.821527340 -0.023364060 0.739859710 C29 C 1.021297220 -0.011000880 0.398293310 N1 N 0.421292870 0.288415630 0.278482750 N2 N 0.803751180 0.269652980 0.683476830 N3 N 0.962779310 0.279495080 0.411569320 H1 H 0.729937100 0.423719780 0.458573570 H2 H 0.422728290 0.434165280 0.279652850 H3 H 0.768437920 0.434739370 0.575069620 H4 H 0.804192920 0.415451220 0.683597520 H5 H 0.766140290 -0.286035710 0.574234920 H6 H 0.571067450 0.444422840 0.366085840 H7 H 0.726888680 -0.268320570 0.455225350 H8 H 0.850501170 0.439815770 0.434764340 H9 H 0.564279750 -0.276130760 0.360479620 H10 H 0.850066310 -0.280839060 0.430737120 H11 H 0.962818000 0.425267950 0.412392470 H12 H 1.065892610 -0.081770950 0.389029030 H13 H 0.835518290 -0.096026700 0.782917860 H14 H 0.281545510 -0.068848120 0.196250420 H15 H 0.834511650 0.263243250 0.776827220 H16 H 0.293805240 0.289769470 0.204217650 H17 H 1.059380220 0.277157270 0.392373820 O1 O 0.411008950 -0.300761880 0.271145600 O2 O 0.966001770 -0.309904480 0.407549970 O3 O 0.803019110 -0.319994010 0.686262050 #END data_TH1_00129 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 29.0633 _cell_length_b 6.9046 _cell_length_c 20.4434 _cell_angle_alpha 90.0 _cell_angle_beta 38.235 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.750176940 0.251443400 0.246781400 C2 C 0.996682100 0.653452110 -0.150967860 C3 C 0.566639610 0.544526850 0.358721240 C4 C 0.875025610 0.236580120 0.044453350 C5 C 0.933989000 0.339508880 -0.050666090 C6 C 0.451725230 0.339072970 0.427422880 C7 C 0.682681900 0.543640870 0.288595970 C8 C 0.505121530 0.655036820 0.396301600 C9 C 0.934798040 0.543341910 -0.051150970 C10 C 0.567259880 0.340689970 0.357612690 C11 C 1.050007000 0.337143180 -0.238685210 C12 C 0.875843680 0.643421760 0.044768920 C13 C 0.749904100 0.335295790 0.316236730 C14 C 0.625873440 0.237382870 0.321825420 C15 C 0.750349120 0.628181250 0.248020730 C16 C 0.818247840 0.543204850 0.137680440 C17 C 0.749333010 0.330805010 0.434328900 C18 C 0.818116330 0.338513990 0.137069570 C19 C 0.749577800 0.230667960 0.373946180 C20 C 0.682627530 0.338950860 0.287896730 C21 C 0.749168010 0.641783410 0.499100500 C22 C 0.625426610 0.644227680 0.323556070 C23 C 0.749762090 0.637474980 0.375924170 C24 C 0.749997440 0.539985680 0.316948900 C25 C 0.749424200 0.534603010 0.435724160 C26 C 0.748744020 0.322940800 0.552593490 C27 C 0.447759390 0.534924210 0.430526940 C28 C 1.054168210 0.532968470 -0.244632520 C29 C 0.748813480 0.518572970 0.557382790 N1 N 0.509332100 0.242973120 0.392263190 N2 N 0.992073590 0.241416130 -0.145186890 N3 N 0.748992610 0.229956230 0.493265290 H1 H 0.750103230 0.093516550 0.246260820 H2 H 0.509888470 0.097121310 0.391403120 H3 H 0.874929300 0.079273170 0.043969550 H4 H 0.991378580 0.095568480 -0.144656120 H5 H 0.878103190 0.800300380 0.041735590 H6 H 0.625823510 0.080075530 0.321292480 H7 H 0.750420040 0.785869440 0.248538670 H8 H 0.749499460 0.073361830 0.373415970 H9 H 0.623312990 0.801120080 0.325401240 H10 H 0.749818390 0.794249940 0.378675280 H11 H 0.748927090 0.084137840 0.492151860 H12 H 0.748604170 0.587865340 0.605063200 H13 H 1.100733710 0.604464830 -0.319809760 H14 H 0.401452380 0.606719090 0.458764360 H15 H 1.092175630 0.245249180 -0.307396610 H16 H 0.409649100 0.247450830 0.452515740 H17 H 0.748483680 0.229047100 0.595330000 O1 O 0.503582750 0.832768540 0.397851170 O2 O 0.749219330 0.819426530 0.501376090 O3 O 0.998388390 0.831173430 -0.153036680 #END data_TH1_00130 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,-z _cell_length_a 24.8545 _cell_length_b 6.9052 _cell_length_c 18.6208 _cell_angle_alpha 90.0 _cell_angle_beta 123.4606 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.045762720 0.354025930 0.272935190 C2 C 0.232910450 0.745391030 0.590965530 C3 C 0.080173810 0.649234890 0.097718520 C4 C 0.140392490 0.333788680 0.433047870 C5 C 0.185168200 0.434170800 0.509151610 C6 C 0.101275750 0.445147120 -0.013754730 C7 C 0.058634260 0.646988070 0.209340900 C8 C 0.091706230 0.760456680 0.039039910 C9 C 0.185920750 0.637953590 0.511084750 C10 C 0.079833830 0.445408990 0.097390880 C11 C 0.273157430 0.426808880 0.658004890 C12 C 0.141297470 0.740564090 0.435886490 C13 C -0.018180950 0.440001430 0.251250480 C14 C 0.068837270 0.341423870 0.153304360 C15 C 0.046158150 0.730727610 0.274813150 C16 C 0.097563370 0.642834610 0.361550240 C17 C -0.127475760 0.439149230 0.213463980 C18 C 0.097318820 0.438165080 0.360480890 C19 C -0.072011540 0.337171950 0.232167500 C20 C 0.058414190 0.442317190 0.208358940 C21 C -0.186139040 0.752061500 0.194630880 C22 C 0.069372550 0.748237330 0.154720580 C23 C -0.072177620 0.743959610 0.233991930 C24 C -0.018002000 0.644672850 0.252258380 C25 C -0.127933740 0.642950010 0.214249320 C26 C -0.236932390 0.434929490 0.175590110 C27 C 0.102225480 0.641027410 -0.016682400 C28 C 0.276444740 0.622440220 0.664203340 C29 C -0.240563310 0.630670580 0.175239740 N1 N 0.090480200 0.348380200 0.041225150 N2 N 0.229150310 0.333584140 0.583248420 N3 N -0.182418770 0.340135780 0.194003850 H1 H 0.045599080 0.196114210 0.272147110 H2 H 0.090215000 0.202534970 0.041098610 H3 H 0.140214330 0.176497710 0.432234260 H4 H 0.228527840 0.187777330 0.581717570 H5 H 0.143125130 0.897333280 0.439476960 H6 H 0.068670110 0.184131310 0.152542040 H7 H 0.046325240 0.888400640 0.275598570 H8 H -0.072160010 0.179880470 0.231382420 H9 H 0.069934930 0.905140570 0.153397820 H10 H -0.074078130 0.900788360 0.234055140 H11 H -0.181983960 0.194311870 0.193478110 H12 H -0.284391440 0.701417950 0.160402940 H13 H 0.311816090 0.691925580 0.724268000 H14 H 0.110902870 0.713358830 -0.060900590 H15 H 0.305080020 0.333105690 0.711709500 H16 H 0.108987310 0.354026560 -0.054644170 H17 H -0.276855420 0.342370710 0.161350780 O1 O 0.092206530 0.938189890 0.038371940 O2 O -0.187501320 0.929739500 0.194958910 O3 O 0.234348080 0.923024680 0.593942900 #END data_TH1_00131 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 6.9078 _cell_length_b 30.6168 _cell_length_c 12.2545 _cell_angle_alpha 90.0 _cell_angle_beta 96.6188 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.005121780 0.611480520 0.238249050 C2 C 0.368243890 0.451810070 0.108590580 C3 C 0.246500030 0.703023380 0.022976820 C4 C -0.028875160 0.530886760 0.174726110 C5 C 0.064732050 0.492684620 0.143635700 C6 C 0.009748240 0.760854760 -0.107694270 C7 C 0.277791980 0.644899490 0.157121440 C8 C 0.339652570 0.733692840 -0.049280640 C9 C 0.267919840 0.491906310 0.141231950 C10 C 0.043395220 0.702981750 0.025836130 C11 C 0.044536280 0.417770080 0.084414760 C12 C 0.376797820 0.529846680 0.170322440 C13 C 0.117927710 0.621339460 0.350188940 C14 C -0.043374490 0.673759360 0.094680230 C15 C 0.380866810 0.610895180 0.234467730 C16 C 0.285684100 0.567161950 0.200683460 C17 C 0.163236840 0.638416270 0.542699450 C18 C 0.081538910 0.567504630 0.202758960 C19 C 0.038048820 0.629891930 0.445845130 C20 C 0.073651310 0.645197580 0.159217580 C21 C 0.500269030 0.647146580 0.643462040 C22 C 0.362226920 0.673445600 0.089881530 C23 C 0.444054230 0.629351720 0.442807620 C24 C 0.322094520 0.621027050 0.348197630 C25 C 0.366804170 0.638203740 0.541838460 C26 C 0.205250580 0.655531250 0.735509730 C27 C 0.203962810 0.762583090 -0.114332610 C28 C 0.239222420 0.414837520 0.080381170 C29 C 0.402114860 0.655826460 0.740302050 N1 N -0.070115990 0.732126160 -0.040100520 N2 N -0.042038000 0.455300760 0.114939710 N3 N 0.087633720 0.647142530 0.640275460 H1 H -0.152390140 0.611726380 0.239829160 H2 H -0.215412310 0.732040170 -0.037922660 H3 H -0.185766310 0.531146100 0.176307830 H4 H -0.187407970 0.455932030 0.116711800 H5 H 0.532924970 0.528189600 0.167624070 H6 H -0.200262110 0.673992450 0.096280960 H7 H 0.538138520 0.610650530 0.232881280 H8 H -0.118851620 0.630137190 0.447389270 H9 H 0.518103540 0.674297660 0.085794690 H10 H 0.601355930 0.629433120 0.444866930 H11 H -0.058068570 0.647278290 0.640702170 H12 H 0.491221680 0.662582160 0.816907960 H13 H 0.303374450 0.384677590 0.055893510 H14 H 0.262719250 0.785682800 -0.168619810 H15 H -0.053607360 0.390654910 0.063772730 H16 H -0.093290080 0.782051010 -0.155372960 H17 H 0.129744800 0.661902600 0.806576770 O1 O 0.516460770 0.734226140 -0.052960190 O2 O 0.678145350 0.647124000 0.644388380 O3 O 0.545238530 0.450481720 0.105944130 #END data_TH1_00132 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 44.306 _cell_length_b 6.9032 _cell_length_c 20.9432 _cell_angle_alpha 90.0 _cell_angle_beta 126.6892 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.125575060 0.761888360 0.871007550 C2 C 0.130037150 0.365174190 1.120625430 C3 C 0.033205240 0.458156390 0.665657140 C4 C 0.126623330 0.779404760 0.995848640 C5 C 0.127725180 0.677743100 1.055604890 C6 C -0.026697300 0.656899010 0.534287890 C7 C 0.092583750 0.465795590 0.796816300 C8 C 0.002318250 0.344079240 0.596918160 C9 C 0.128866290 0.473954040 1.057893390 C10 C 0.032434450 0.662005960 0.664891170 C11 C 0.128739070 0.682574020 1.171692720 C12 C 0.128890020 0.372633670 0.999618060 C13 C 0.160022060 0.680537830 0.880099060 C14 C 0.061879510 0.768712460 0.730400480 C15 C 0.127668120 0.385203350 0.873912070 C16 C 0.127813980 0.471612810 0.941249690 C17 C 0.217980870 0.689276210 0.894436550 C18 C 0.126676910 0.676274180 0.939633740 C19 C 0.187942790 0.787239230 0.886358280 C20 C 0.091465500 0.670459090 0.795282220 C21 C 0.251005520 0.380634400 0.904591530 C22 C 0.063820930 0.361888240 0.732823130 C23 C 0.190518170 0.380512390 0.889574230 C24 C 0.161178300 0.475878040 0.881681830 C25 C 0.219470240 0.485532990 0.896097860 C26 C 0.275998510 0.701392880 0.908751760 C27 C -0.027679930 0.460839560 0.531215120 C28 C 0.129866420 0.486862970 1.177278100 C29 C 0.279120730 0.505937270 0.910764520 N1 N 0.002267760 0.756340260 0.598710330 N2 N 0.127695690 0.777057480 1.113021880 N3 N 0.246510760 0.792241960 0.900860700 H1 H 0.124695890 0.919792890 0.869788020 H2 H 0.001774380 0.902207730 0.598289600 H3 H 0.125746240 0.936688920 0.994610680 H4 H 0.126876010 0.922871040 1.111267630 H5 H 0.129778990 0.215823410 1.003016470 H6 H 0.061015710 0.925998930 0.729212250 H7 H 0.128542890 0.227537140 0.875126310 H8 H 0.187057300 0.944522320 0.885136100 H9 H 0.063578490 0.204890970 0.731563660 H10 H 0.192482890 0.223839460 0.891049380 H11 H 0.245387920 0.938016940 0.899657040 H12 H 0.302792140 0.438360450 0.917058200 H13 H 0.130673070 0.416365330 1.224396390 H14 H -0.050995380 0.386357860 0.479389460 H15 H 0.128599260 0.775351940 1.213225780 H16 H -0.048719930 0.746061810 0.486068350 H17 H 0.296601540 0.796820910 0.913253830 O1 O 0.002469700 0.166277670 0.596455480 O2 O 0.252805150 0.203075290 0.906140680 O3 O 0.131029020 0.187511600 1.123619330 #END data_TH1_00133 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,1/2+y,1/2-z 4 1/2-x,-y,1/2+z _cell_length_a 12.1229 _cell_length_b 6.9079 _cell_length_c 30.2346 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.761995280 0.801224520 0.863166830 C2 C 0.350642910 1.202599310 0.897502560 C3 C 0.973148160 1.091748730 0.956884280 C4 C 0.553137400 0.786134890 0.880850380 C5 C 0.454755910 0.888909000 0.889058220 C6 C 1.104522490 0.884863790 1.015969160 C7 C 0.840035690 1.092399510 0.897442550 C8 C 1.043957240 1.201395750 0.988272930 C9 C 0.453889650 1.092652240 0.888894690 C10 C 0.971997370 0.888009710 0.956785240 C11 C 0.260673120 0.886327290 0.905506470 C12 C 0.552737170 1.192798700 0.880416060 C13 C 0.798178910 0.886062210 0.818819370 C14 C 0.904541770 0.785524130 0.926868950 C15 C 0.762603090 1.177798760 0.862682620 C16 C 0.648836060 1.092732660 0.872400160 C17 C 0.859746920 0.883316840 0.743330880 C18 C 0.648569810 0.888130790 0.872657230 C19 C 0.828275450 0.782336820 0.781844710 C20 C 0.839659350 0.887798870 0.897686990 C21 C 0.893484070 1.195101260 0.702182880 C22 C 0.905929130 1.192184030 0.926663800 C23 C 0.829264110 1.188976640 0.780911610 C24 C 0.798529420 1.090663780 0.818531510 C25 C 0.860452330 1.087037090 0.742604210 C26 C 0.921418050 0.877201900 0.667743320 C27 C 1.109495090 1.080576420 1.017788880 C28 C 0.254181320 1.082060010 0.905827570 C29 C 0.923895060 1.072810330 0.664841890 N1 N 1.038233740 0.789568860 0.986565120 N2 N 0.357358570 0.790750130 0.897422700 N3 N 0.890491060 0.783386590 0.705584010 H1 H 0.761741220 0.643366200 0.863371860 H2 H 1.037281800 0.643788580 0.986435880 H3 H 0.552921400 0.628896220 0.881052890 H4 H 0.358170400 0.644966870 0.897526070 H5 H 0.549328400 1.349605030 0.880527120 H6 H 0.904261640 0.628285360 0.927061280 H7 H 0.762858060 1.335418440 0.862481470 H8 H 0.828020470 0.625098670 0.782060900 H9 H 0.908693420 1.348979490 0.927576120 H10 H 0.830686290 1.345716430 0.779285400 H11 H 0.889927000 0.637622130 0.706178260 H12 H 0.948756570 1.142772820 0.634432210 H13 H 0.176453060 1.153438210 0.912334750 H14 H 1.162766180 1.151726590 1.041434800 H15 H 0.189911040 0.794394150 0.911611570 H16 H 1.152588390 0.792724810 1.037622960 H17 H 0.943716740 0.783984200 0.640358320 O1 O 1.046095010 1.379028610 0.988883400 O2 O 0.894670510 1.372691700 0.700893110 O3 O 0.348200850 1.380240110 0.897517370 #END data_TH1_00134 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 -x,-y,-z 4 +x,-y,1/2+z _cell_length_a 10.504 _cell_length_b 6.9118 _cell_length_c 36.4171 _cell_angle_alpha 90.0 _cell_angle_beta 98.9819 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.488303430 0.729729570 0.123790240 C2 C 0.978495760 1.119260730 0.126077840 C3 C 0.262354580 1.025868740 0.031585510 C4 C 0.734909870 0.708775920 0.124610680 C5 C 0.852218520 0.808712800 0.125165360 C6 C 0.117795500 0.822741490 -0.026659410 C7 C 0.406682390 1.022854530 0.090122750 C8 C 0.186706510 1.137390380 0.000704700 C9 C 0.855364700 1.012292620 0.125489600 C10 C 0.261512210 0.822236880 0.031624780 C11 C 1.081503960 0.800674050 0.125922010 C12 C 0.739620410 1.115150920 0.125248800 C13 C 0.438892250 0.815573300 0.157565970 C14 C 0.333595960 0.717964140 0.061055930 C15 C 0.491509560 1.106063890 0.124376590 C16 C 0.625037230 1.017856040 0.124705950 C17 C 0.353247700 0.814640380 0.214969620 C18 C 0.623219550 0.813386330 0.124387600 C19 C 0.395924360 0.712803990 0.185623410 C20 C 0.404990770 0.818382980 0.089822850 C21 C 0.309687920 1.127203470 0.246441230 C22 C 0.336264100 1.124385070 0.061374790 C23 C 0.398923840 1.119194500 0.186568700 C24 C 0.440606040 1.020045100 0.157903380 C25 C 0.354457930 1.018241900 0.215640400 C26 C 0.267428950 0.810343180 0.272444870 C27 C 0.114411480 1.018457640 -0.028395840 C28 C 1.091213110 0.996090620 0.126256800 C29 C 0.266088920 1.005890520 0.274764570 N1 N 0.188688970 0.725686600 0.002270320 N2 N 0.966272130 0.707881510 0.125394550 N3 N 0.309423620 0.715682610 0.243615350 H1 H 0.486958960 0.571971850 0.123542700 H2 H 0.188225410 0.579979460 0.002355740 H3 H 0.733527160 0.551638480 0.124362800 H4 H 0.963794590 0.562220600 0.125159650 H5 H 0.745282470 1.271754340 0.125505340 H6 H 0.332286140 0.560824830 0.060821120 H7 H 0.492851170 1.263583170 0.124620720 H8 H 0.394589610 0.555665960 0.185367180 H9 H 0.334875020 1.281149780 0.060520740 H10 H 0.398634080 1.275868800 0.187895620 H11 H 0.308640460 0.570001360 0.243078790 H12 H 0.232274110 1.076536210 0.297928730 H13 H 1.183794850 1.065233870 0.126670560 H14 H 0.057385180 1.091025850 -0.051661050 H15 H 1.164153250 0.706813390 0.126052710 H16 H 0.064737520 0.731988550 -0.048009560 H17 H 0.235421600 0.717845010 0.293214650 O1 O 0.186214190 1.314961020 0.000157210 O2 O 0.309956330 1.304707190 0.247522420 O3 O 0.983234500 1.296711580 0.126355280 #END data_TH1_00135 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,-z _cell_length_a 20.1737 _cell_length_b 6.9075 _cell_length_c 18.2383 _cell_angle_alpha 90.0 _cell_angle_beta 83.0701 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.497646990 0.583852040 0.250528620 C2 C 0.402176400 0.992655840 0.006069890 C3 C 0.386939940 0.884624830 0.433205920 C4 C 0.446573320 0.572648370 0.126952650 C5 C 0.423815130 0.677196180 0.068471500 C6 C 0.312963060 0.684360800 0.548001170 C7 C 0.459137940 0.878699730 0.317508620 C8 C 0.349997130 0.997699080 0.494422380 C9 C 0.426030060 0.880848890 0.067450130 C10 C 0.384874560 0.680958340 0.432807300 C11 C 0.376447850 0.678223240 -0.046375870 C12 C 0.451311430 0.979107380 0.125702840 C13 C 0.568427520 0.662702820 0.250227980 C14 C 0.420108820 0.575205300 0.374478900 C15 C 0.502271870 0.960218580 0.249950770 C16 C 0.473542670 0.877308870 0.182827330 C17 C 0.687408560 0.649821800 0.249979100 C18 C 0.471046340 0.672818580 0.183178860 C19 C 0.625655000 0.554051750 0.250261520 C20 C 0.456647260 0.674209910 0.317783530 C21 C 0.755476380 0.955962670 0.249364020 C22 C 0.424719600 0.981675900 0.374485690 C23 C 0.631295580 0.960412220 0.249634710 C24 C 0.570979400 0.867188210 0.249913980 C25 C 0.690642900 0.853367290 0.249663370 C26 C 0.806514110 0.633559000 0.249750430 C27 C 0.312853180 0.880194500 0.551744040 C28 C 0.377197360 0.873974020 -0.050707000 C29 C 0.813094100 0.828703680 0.249441370 N1 N 0.347650790 0.585852220 0.490668740 N2 N 0.398894760 0.580898690 0.011077760 N3 N 0.745894210 0.544860600 0.250014170 H1 H 0.495705310 0.426081060 0.250772400 H2 H 0.346244120 0.440117370 0.490271300 H3 H 0.444646180 0.415496160 0.127218140 H4 H 0.397352870 0.435176970 0.011923550 H5 H 0.452340570 1.135895600 0.123296470 H6 H 0.418189170 0.418052210 0.374698290 H7 H 0.504205470 1.117751520 0.249710050 H8 H 0.623703010 0.396902120 0.250509350 H9 H 0.425294410 1.138507970 0.376423830 H10 H 0.635467450 1.116874170 0.249394000 H11 H 0.743463020 0.399231150 0.250241140 H12 H 0.861755320 0.894556060 0.249244680 H13 H 0.359083590 0.946760090 -0.096880950 H14 H 0.284898070 0.953931320 0.597836350 H15 H 0.358090940 0.587653750 -0.088020520 H16 H 0.285675700 0.594655030 0.590051380 H17 H 0.848733130 0.536699180 0.249811280 O1 O 0.351156670 1.175326970 0.495765080 O2 O 0.759334850 1.133312370 0.249109630 O3 O 0.403674790 1.170250910 0.004188730 #END data_TH1_00136 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,+z 3 1/4-x,1/4+y,1/4+z 4 1/4+x,1/4-y,1/4+z 5 +x,1/2+y,1/2+z 6 -x,1/2-y,1/2+z 7 1/4-x,3/4+y,3/4+z 8 1/4+x,3/4-y,3/4+z 9 1/2+x,+y,1/2+z 10 1/2-x,-y,1/2+z 11 3/4-x,1/4+y,3/4+z 12 3/4+x,1/4-y,3/4+z 13 1/2+x,1/2+y,+z 14 1/2-x,1/2-y,+z 15 3/4-x,3/4+y,1/4+z 16 3/4+x,3/4-y,1/4+z _cell_length_a 41.0932 _cell_length_b 35.4667 _cell_length_c 6.9006 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.141088730 0.127687520 0.133844890 C2 C 0.015204480 0.125162290 0.513561990 C3 C 0.186458120 0.032614500 0.414969030 C4 C 0.078216320 0.127763450 0.107724570 C5 C 0.048076230 0.127114410 0.205319280 C6 C 0.216483500 -0.024410210 0.202113460 C7 C 0.157003580 0.091535140 0.421602400 C8 C 0.201618050 0.000677300 0.521470290 C9 C 0.046844530 0.125853500 0.409049460 C10 C 0.187147250 0.034236310 0.211216270 C11 C -0.010407320 0.127090020 0.192483710 C12 C 0.076157670 0.125243120 0.514431670 C13 C 0.157802650 0.161500190 0.228186830 C14 C 0.172697710 0.064658710 0.111729950 C15 C 0.139477180 0.125353130 0.510510760 C16 C 0.105596660 0.125873540 0.419424560 C17 C 0.186973120 0.220111220 0.241626610 C18 C 0.106491630 0.127142370 0.214776400 C19 C 0.172578940 0.190945170 0.132392260 C20 C 0.157868680 0.092822250 0.216953700 C21 C 0.201377340 0.249804810 0.562223230 C22 C 0.171120450 0.061821460 0.518457540 C23 C 0.170996500 0.188742950 0.539218880 C24 C 0.156936650 0.160251090 0.432843490 C25 C 0.186280090 0.219209230 0.445495970 C26 C 0.216204930 0.278821710 0.251719060 C27 C 0.216677480 -0.027678080 0.397665920 C28 C -0.013296170 0.125878650 0.387905160 C29 C 0.216391340 0.279665880 0.447943230 N1 N 0.202257930 0.005451540 0.109766590 N2 N 0.019189000 0.127703580 0.101999570 N3 N 0.202034050 0.250127130 0.149793190 H1 H 0.141764180 0.128664310 -0.024052170 H2 H 0.202722740 0.006669690 -0.036017560 H3 H 0.078900090 0.128735250 -0.049551010 H4 H 0.020127790 0.128603650 -0.043764680 H5 H 0.074382590 0.124268310 0.671082270 H6 H 0.173364500 0.065643500 -0.045546230 H7 H 0.138802570 0.124374730 0.668168530 H8 H 0.173249380 0.191908280 -0.024886770 H9 H 0.171006180 0.059744080 0.675179670 H10 H 0.170878090 0.188876600 0.696302520 H11 H 0.202501590 0.250714760 0.003906150 H12 H 0.227808480 0.302763830 0.524424130 H13 H -0.037063830 0.125417460 0.455187650 H14 H 0.228133830 -0.051650280 0.466444260 H15 H -0.031297140 0.127642270 0.096797000 H16 H 0.227544620 -0.045186490 0.107784190 H17 H 0.227232140 0.300746670 0.164376420 O1 O 0.201265580 -0.001253490 0.699060940 O2 O 0.201037160 0.249525360 0.740085720 O3 O 0.013620000 0.124050520 0.691099620 #END data_TH1_00137 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 1/2-x,1/2+y,-z 4 -x,-y,+z _cell_length_a 20.4662 _cell_length_b 18.485 _cell_length_c 6.9087 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.978123360 0.756070220 0.255029800 C2 C 1.223258720 0.699348820 0.647834690 C3 C 0.921162690 0.953183770 0.543574780 C4 C 1.101739330 0.726983880 0.235625140 C5 C 1.160395810 0.713432400 0.336348280 C6 C 0.884421020 1.075813230 0.335503760 C7 C 0.957692430 0.828936240 0.545451420 C8 C 0.902093560 1.019263380 0.652557460 C9 C 1.161695500 0.713572940 0.540040150 C10 C 0.920798270 0.952114760 0.339869820 C11 C 1.275328420 0.686461680 0.329753280 C12 C 1.103549310 0.727456020 0.642213620 C13 C 0.932385020 0.699622860 0.342918850 C14 C 0.938964800 0.889149410 0.238017450 C15 C 0.979220470 0.756644690 0.631554470 C16 C 1.046256130 0.740696320 0.544150790 C17 C 0.853871420 0.603087120 0.345400920 C18 C 1.045621780 0.740392210 0.339577200 C19 C 0.893494510 0.652014110 0.241776450 C20 C 0.957110150 0.828583980 0.340878030 C21 C 0.812406110 0.551459500 0.659965630 C22 C 0.939943780 0.890439120 0.644617580 C23 C 0.894253860 0.652109290 0.648391110 C24 C 0.932955320 0.699903310 0.547495190 C25 C 0.853982990 0.602803030 0.549126480 C26 C 0.775227350 0.506420480 0.344521420 C27 C 0.883708540 1.080446350 0.531148220 C28 C 1.279928010 0.685808290 0.525319700 C29 C 0.773041560 0.503330440 0.540287570 N1 N 0.902294850 1.013945560 0.240830160 N2 N 1.217697450 0.699769880 0.236191460 N3 N 0.814185540 0.554507140 0.248106540 H1 H 0.977664290 0.755832660 0.097192170 H2 H 0.902068770 1.013059220 0.095075480 H3 H 1.101260960 0.726754540 0.078407740 H4 H 1.216655340 0.699699910 0.090448800 H5 H 1.106176270 0.727190030 0.798923440 H6 H 0.938515070 0.888887790 0.080799530 H7 H 0.979680310 0.756887580 0.789153340 H8 H 0.893045440 0.651794870 0.084558190 H9 H 0.939707040 0.893011160 0.801369700 H10 H 0.893225050 0.650528590 0.805209020 H11 H 0.814182290 0.554805790 0.102333150 H12 H 0.741704830 0.464672520 0.612340490 H13 H 1.326239380 0.675105520 0.595078460 H14 H 0.869329690 1.130172380 0.601799390 H15 H 1.316882590 0.676515130 0.236371720 H16 H 0.870925200 1.120684470 0.242932580 H17 H 0.746344410 0.471112010 0.253220670 O1 O 0.902110480 1.021280530 0.830149200 O2 O 0.811801260 0.550382230 0.837606740 O3 O 1.225399540 0.699258600 0.825395000 #END data_TH1_00138 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,1/2+y,1/2-z 4 1/2-x,-y,1/2+z _cell_length_a 30.5799 _cell_length_b 12.1114 _cell_length_c 6.9086 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.138382490 0.239495430 0.318269180 C2 C 0.296569680 0.105547280 -0.080826030 C3 C 0.044825430 0.028244830 0.033226920 C4 C 0.218733590 0.172538520 0.334490060 C5 C 0.256565130 0.140461010 0.232262180 C6 C -0.013359950 -0.102151490 0.243495900 C7 C 0.103792640 0.160910250 0.029133310 C8 C 0.013452380 -0.042593630 -0.074581770 C9 C 0.256867190 0.139212520 0.028547750 C10 C 0.045346870 0.029920560 0.236922560 C11 C 0.331227070 0.078114400 0.235898190 C12 C 0.218824820 0.170461940 -0.072123190 C13 C 0.128969210 0.352881020 0.230818770 C14 C 0.075235100 0.097424280 0.337656400 C15 C 0.138090470 0.237884700 -0.058263520 C16 C 0.181870770 0.201788990 0.027409460 C17 C 0.112996620 0.547009180 0.229089280 C18 C 0.182004870 0.202686180 0.231988380 C19 C 0.121198030 0.448742230 0.332333250 C20 C 0.103971500 0.161826530 0.233710290 C21 C 0.104132440 0.650450590 -0.085075900 C22 C 0.074596900 0.094977810 -0.068940240 C23 C 0.120796800 0.448057460 -0.074286020 C24 C 0.128805280 0.352069590 0.026238310 C25 C 0.112741270 0.547332470 0.025363980 C26 C 0.096995200 0.741420310 0.230722850 C27 C -0.015573690 -0.107609780 0.047924840 C28 C 0.333694600 0.075099950 0.040223810 C29 C 0.096282800 0.747397440 0.034978940 N1 N 0.016010340 -0.035843860 0.337070100 N2 N 0.294048120 0.109640660 0.330938520 N3 N 0.105053970 0.644828960 0.326763550 H1 H 0.138504390 0.240165650 0.476110180 H2 H 0.016440480 -0.034514300 0.482815960 H3 H 0.218840600 0.173214470 0.491711380 H4 H 0.293757830 0.110589170 0.476700280 H5 H 0.220111650 0.168608690 -0.228892160 H6 H 0.075368490 0.098118380 0.494877230 H7 H 0.137967880 0.237206770 -0.215865710 H8 H 0.121318900 0.449379910 0.489554880 H9 H 0.073363700 0.091822800 -0.225653890 H10 H 0.120370950 0.451051170 -0.231092950 H11 H 0.105251890 0.644406700 0.472536040 H12 H 0.089805010 0.825062970 -0.036772940 H13 H 0.363584450 0.049775970 -0.030723330 H14 H -0.039176550 -0.160894700 -0.021842560 H15 H 0.358462290 0.055810600 0.328205100 H16 H -0.034647600 -0.149824200 0.336872080 H17 H 0.091241030 0.812545400 0.322299990 O1 O 0.012493290 -0.045228800 -0.252146420 O2 O 0.103756700 0.652424070 -0.262709670 O3 O 0.297480350 0.103880910 -0.258431690 #END data_TH1_00139 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 +z,+x,+y 3 +y,+z,+x 4 -x,-y,-z 5 -z,-x,-y 6 -y,-z,-x _cell_length_a 26.3528 _cell_length_b 26.3528 _cell_length_c 26.3528 _cell_angle_alpha 119.2461 _cell_angle_beta 119.2461 _cell_angle_gamma 119.2461 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.910774850 0.529040220 0.824448470 C2 C 0.622229030 0.018183040 0.406201020 C3 C 0.542045760 0.231374240 0.623278530 C4 C 0.983442040 0.488350210 0.831275540 C5 C 0.907643160 0.359395520 0.724459290 C6 C 0.700729330 0.433286540 0.886538740 C7 C 0.590478690 0.235472910 0.565932450 C8 C 0.406161310 0.119357260 0.543560830 C9 C 0.703869040 0.155601610 0.520395580 C10 C 0.746447510 0.434872230 0.826943030 C11 C 0.963709060 0.310137190 0.719367970 C12 C 0.576349630 0.081937540 0.424028000 C13 C 0.823077900 0.477411420 0.710973620 C14 C 0.873927410 0.539624050 0.900905310 C15 C 0.533533950 0.152959360 0.447373030 C16 C 0.650065560 0.207575970 0.528043310 C17 C 0.821187900 0.536646880 0.665052490 C18 C 0.855012130 0.411927220 0.732919600 C19 C 0.924706580 0.608769910 0.790913090 C20 C 0.795458180 0.439806020 0.770787170 C21 C 0.506346970 0.255763630 0.326583230 C22 C 0.466279550 0.133475810 0.494009220 C23 C 0.517322310 0.202969340 0.383467370 C24 C 0.618112590 0.273096470 0.506083770 C25 C 0.617079150 0.333540770 0.460761270 C26 C 0.822660050 0.599330180 0.622441230 C27 C 0.502954490 0.237668790 0.692543110 C28 C 0.769506430 0.112844950 0.523102510 C29 C 0.626542470 0.405961070 0.424864050 N1 N 0.820578880 0.530812720 0.953796950 N2 N 1.032770790 0.431454760 0.818901870 N3 N 0.918963030 0.664792850 0.740698680 H1 H 1.068912050 0.686690700 0.982518440 H2 H 0.966880910 0.676425680 1.099468440 H3 H 1.140948060 0.645390960 0.988727540 H4 H 1.178522780 0.577324050 0.964923930 H5 H 0.420274330 -0.075642760 0.266869890 H6 H 1.031453910 0.696656650 1.058343520 H7 H 0.375634790 -0.004454570 0.289544730 H8 H 1.082220990 0.765793810 0.948370580 H9 H 0.308281810 -0.023199570 0.338069210 H10 H 0.360215380 0.047502640 0.225601200 H11 H 1.065009670 0.810062570 0.886919720 H12 H 0.554586860 0.358783950 0.335263110 H13 H 0.719451630 0.020767290 0.448552540 H14 H 0.412077160 0.164715110 0.643938700 H15 H 1.075262390 0.383087600 0.808633030 H16 H 0.775251600 0.523581720 0.999339420 H17 H 0.914347600 0.713012200 0.698052070 O1 O 0.227529250 -0.058115900 0.366488860 O2 O 0.328366970 0.079207610 0.148075550 O3 O 0.445023580 -0.159960690 0.228224600 #END data_TH1_00140 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,+z 3 1/4-x,1/4+y,1/4+z 4 1/4+x,1/4-y,1/4+z 5 +x,1/2+y,1/2+z 6 -x,1/2-y,1/2+z 7 1/4-x,3/4+y,3/4+z 8 1/4+x,3/4-y,3/4+z 9 1/2+x,+y,1/2+z 10 1/2-x,-y,1/2+z 11 3/4-x,1/4+y,3/4+z 12 3/4+x,1/4-y,3/4+z 13 1/2+x,1/2+y,+z 14 1/2-x,1/2-y,+z 15 3/4-x,3/4+y,1/4+z 16 3/4+x,3/4-y,1/4+z _cell_length_a 61.6843 _cell_length_b 24.0474 _cell_length_c 6.9144 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.307245960 0.372638890 0.649047380 C2 C 0.325171310 0.579817240 0.250605960 C3 C 0.352567300 0.264860900 0.357048500 C4 C 0.316490370 0.477590570 0.665420910 C5 C 0.320774860 0.527147940 0.563354720 C6 C 0.381181870 0.197373130 0.562650750 C7 C 0.323801980 0.333009180 0.357500480 C8 C 0.367745330 0.228731920 0.246918530 C9 C 0.320678020 0.527806750 0.359808130 C10 C 0.352541040 0.265223480 0.560605080 C11 C 0.329371910 0.624687140 0.567140130 C12 C 0.316240510 0.478237600 0.259141340 C13 C 0.285403380 0.355273530 0.564224570 C14 C 0.338074710 0.299643780 0.663552630 C15 C 0.306971680 0.372746300 0.272822870 C16 C 0.312056130 0.429830360 0.358516190 C17 C 0.248236680 0.325567820 0.566857930 C18 C 0.312202030 0.429739850 0.562927660 C19 C 0.267208700 0.340643480 0.667799840 C20 C 0.323941990 0.332974390 0.561911470 C21 C 0.227947640 0.309623430 0.255304000 C22 C 0.337932230 0.299385690 0.257264380 C23 C 0.266710540 0.340599190 0.261537090 C24 C 0.285242150 0.355322100 0.359812990 C25 C 0.247859500 0.325444300 0.363326230 C26 C 0.211021440 0.295808260 0.572857440 C27 C 0.382041660 0.195045070 0.367081350 C28 C 0.329528850 0.628164460 0.371631500 C29 C 0.209574280 0.294821370 0.377426840 N1 N 0.366962700 0.231203950 0.658404740 N2 N 0.325152240 0.575990250 0.662026720 N3 N 0.229661380 0.310629050 0.666640390 H1 H 0.307361950 0.372593460 0.806759070 H2 H 0.366915650 0.231529200 0.804055560 H3 H 0.316604950 0.477526660 0.822513310 H4 H 0.325214320 0.575422320 0.807668050 H5 H 0.316289640 0.480122660 0.102503380 H6 H 0.338184480 0.299612380 0.820645580 H7 H 0.306857620 0.372790950 0.115349550 H8 H 0.267330080 0.340599000 0.824891920 H9 H 0.338357020 0.298144910 0.100593770 H10 H 0.265894920 0.340079680 0.104940750 H11 H 0.229967840 0.310746030 0.812270050 H12 H 0.194595280 0.282901230 0.307485250 H13 H 0.332925800 0.667307280 0.300803360 H14 H 0.393476950 0.167851740 0.295557140 H15 H 0.332567890 0.660149850 0.659426710 H16 H 0.391670480 0.172663050 0.654304920 H17 H 0.197547200 0.284951000 0.665948590 O1 O 0.368021970 0.227834710 0.069435260 O2 O 0.227295600 0.309239250 0.077876720 O3 O 0.325168650 0.581239130 0.073147050 #END data_TH1_00141 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 6.9043 _cell_length_b 35.3887 _cell_length_c 13.449 _cell_angle_alpha 90.0 _cell_angle_beta 50.2171 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.017866740 0.625522240 0.947262570 C2 C 1.027225420 0.622507280 0.450406420 C3 C 0.098398610 0.717735740 1.128167250 C4 C 0.308883810 0.625203840 0.697061770 C5 C 0.557150250 0.624448250 0.578164290 C6 C -0.243435250 0.777534050 1.244181700 C7 C 0.233473070 0.658459100 1.012478990 C8 C 0.137748650 0.748570460 1.188732710 C9 C 0.764569260 0.623314720 0.575201320 C10 C -0.106430630 0.718503780 1.128981290 C11 C 0.839180540 0.624113000 0.345537210 C12 C 0.720939520 0.622947630 0.692737720 C13 C 0.015228710 0.590738840 1.015389920 C14 C -0.141935460 0.689108500 1.071272960 C15 C 0.397999700 0.623435470 0.944430810 C16 C 0.478762230 0.623685450 0.808872370 C17 C -0.138269350 0.532203360 1.132825450 C18 C 0.272132430 0.624818860 0.810488030 C19 C -0.163563840 0.562532950 1.073882900 C20 C 0.026987120 0.659573980 1.013976280 C21 C 0.095106300 0.498872660 1.193855930 C22 C 0.267821890 0.687173270 1.068855610 C23 C 0.246102970 0.559961240 1.071460460 C24 C 0.221714250 0.589585840 1.013889960 C25 C 0.066451680 0.530713850 1.132013500 C26 C -0.295408990 0.473608100 1.250474880 C27 C -0.050582310 0.778516350 1.246761910 C28 C 1.046743720 0.623012700 0.335907290 C29 C -0.103242770 0.470468920 1.253125380 N1 N -0.272843180 0.748618030 1.187419770 N2 N 0.600673730 0.624816140 0.462340610 N3 N -0.314784700 0.503382430 1.192501230 H1 H -0.141482630 0.626398770 0.948449210 H2 H -0.419274600 0.749109540 1.187891160 H3 H 0.150106790 0.626078170 0.698287290 H4 H 0.451981050 0.625629740 0.464689220 H5 H 0.884600290 0.622074110 0.687167510 H6 H -0.300631940 0.689969700 1.072431310 H7 H 0.557109490 0.622563350 0.943245210 H8 H -0.322274200 0.563415890 1.075055230 H9 H 0.423556900 0.687416390 1.069863520 H10 H 0.401469450 0.557988250 1.072505910 H11 H -0.461118640 0.504505930 1.192968090 H12 H -0.093182210 0.446567010 1.299778590 H13 H 1.232964550 0.622479470 0.242055920 H14 H -0.032436000 0.801792310 1.292422190 H15 H 0.849943920 0.624498210 0.261580080 H16 H -0.385127220 0.799518280 1.286772480 H17 H -0.444445580 0.452793370 1.293973010 O1 O 0.315201570 0.748420630 1.188997980 O2 O 0.272208290 0.497067790 1.194210400 O3 O 1.210557350 0.621527990 0.445792080 #END data_TH1_00142 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 -x,-y,-z 4 +x,-y,1/2+z _cell_length_a 20.4757 _cell_length_b 6.9031 _cell_length_c 20.4612 _cell_angle_alpha 90.0 _cell_angle_beta 60.5008 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.752150250 0.475922350 0.152405210 C2 C 0.509127150 0.894994950 0.396831870 C3 C 0.941495090 0.755872770 0.150382190 C4 C 0.626788860 0.469731850 0.278174620 C5 C 0.568728990 0.576741300 0.336585730 C6 C 1.055990840 0.542250550 0.152451880 C7 C 0.823703570 0.763264420 0.150086760 C8 C 1.005087490 0.861979120 0.149582280 C9 C 0.570041330 0.780602210 0.335552040 C10 C 0.938740680 0.552108600 0.152136910 C11 C 0.452354370 0.582433260 0.453403570 C12 C 0.630207360 0.876573800 0.275317070 C13 C 0.752477590 0.559871380 0.083164490 C14 C 0.878171290 0.452996950 0.152870380 C15 C 0.755902850 0.852619830 0.149171270 C16 C 0.686924080 0.772370780 0.218260870 C17 C 0.751604450 0.555558650 -0.033756740 C18 C 0.684923250 0.567699230 0.219978750 C19 C 0.751026980 0.455342140 0.026572110 C20 C 0.821624950 0.558599130 0.151845930 C21 C 0.754254870 0.866599590 -0.099555630 C22 C 0.882865920 0.859753050 0.149369810 C23 C 0.755073120 0.862106620 0.022445650 C24 C 0.754516230 0.764539380 0.081369020 C25 C 0.753627760 0.759336030 -0.036224900 C26 C 0.750712190 0.547872030 -0.150821450 C27 C 1.062057730 0.737791540 0.150772140 C28 C 0.450221480 0.778520360 0.455814880 C29 C 0.752631740 0.743489490 -0.156606250 N1 N 0.996518450 0.450273320 0.153132530 N2 N 0.509456120 0.482696100 0.395945380 N3 N 0.750193140 0.454809180 -0.091578270 H1 H 0.750578750 0.318012320 0.153762820 H2 H 0.994433330 0.304481560 0.154386680 H3 H 0.625246510 0.312440050 0.279506220 H4 H 0.508633620 0.336820430 0.396572450 H5 H 0.629575980 1.033587530 0.276176880 H6 H 0.876582100 0.295708050 0.154222810 H7 H 0.757474720 1.010291040 0.147819130 H8 H 0.749466830 0.298052380 0.027938980 H9 H 0.886646690 1.016472770 0.148020290 H10 H 0.756623740 1.018867820 0.018889000 H11 H 0.748747080 0.309005320 -0.089697800 H12 H 0.753001730 0.812844880 -0.204185200 H13 H 0.404267750 0.853240700 0.502051190 H14 H 1.109807530 0.806273220 0.150277850 H15 H 0.409107690 0.493480580 0.496692100 H16 H 1.097742830 0.447639830 0.153354310 H17 H 0.749485280 0.454052410 -0.192636700 O1 O 1.008502300 1.039576200 0.148074820 O2 O 0.756034660 1.044224640 -0.102742230 O3 O 0.509267930 1.072810040 0.396962150 #END data_TH1_00143 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 17.8002 _cell_length_b 20.6056 _cell_length_c 18.1984 _cell_angle_alpha 90.0 _cell_angle_beta 22.0746 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.576149980 0.280932100 0.676779120 C2 C 0.178174970 0.032268720 1.067209580 C3 C 0.381347910 0.372819700 1.053943780 C4 C 0.595471040 0.155407630 0.657612190 C5 C 0.493435840 0.095912060 0.757725690 C6 C 0.652532830 0.431182270 0.903835890 C7 C 0.318109790 0.314325720 0.998619160 C8 C 0.303637860 0.403600600 1.192543730 C9 C 0.287373760 0.094712430 0.960071420 C10 C 0.587045650 0.372938560 0.851235280 C11 C 0.499845200 -0.020779490 0.751299470 C12 C 0.184157230 0.153810760 1.061516560 C13 C 0.451672090 0.314954230 0.730710600 C14 C 0.659073240 0.343612500 0.721145650 C15 C 0.195251450 0.280041470 1.050818230 C16 C 0.283499560 0.211924270 0.964048600 C17 C 0.388469610 0.373395460 0.676222410 C18 C 0.490449120 0.212446850 0.760824940 C19 C 0.524156360 0.343922000 0.602240120 C20 C 0.525040010 0.314788780 0.795377990 C21 C 0.037492310 0.404198390 0.957969500 C22 C 0.248079250 0.342974540 1.125368720 C23 C 0.112488340 0.343276460 1.005860940 C24 C 0.244699390 0.314489540 0.933917790 C25 C 0.182003710 0.373271940 0.878252350 C26 C 0.328586460 0.431938640 0.618318460 C27 C 0.456754600 0.432768080 1.100182940 C28 C 0.301994310 -0.025334600 0.945575980 C29 C 0.128415820 0.433527140 0.810793100 N1 N 0.717835510 0.402345120 0.781378500 N2 N 0.594623770 0.037675720 0.658291890 N3 N 0.456445460 0.402957200 0.550996690 H1 H 0.735822940 0.281305260 0.519985120 H2 H 0.864955970 0.402373990 0.636280800 H3 H 0.754517840 0.155801160 0.501435460 H4 H 0.742064860 0.038648740 0.513514390 H5 H 0.025624150 0.151237310 1.217196200 H6 H 0.818106970 0.343972230 0.564955800 H7 H 0.035823220 0.279668530 1.207378020 H8 H 0.683212950 0.344288920 0.446070960 H9 H 0.090656980 0.343709430 1.282158920 H10 H -0.047296050 0.344012680 1.160569320 H11 H 0.604239490 0.402988790 0.406492710 H12 H 0.031151900 0.456841860 0.859497420 H13 H 0.231322610 -0.072310880 1.014926930 H14 H 0.409778260 0.455957340 1.193205690 H15 H 0.594219170 -0.063022490 0.658582780 H16 H 0.768401720 0.452584900 0.832594380 H17 H 0.398836520 0.453458370 0.506870820 O1 O 0.124846760 0.403990120 1.369768360 O2 O -0.143063140 0.404619570 1.133639490 O3 O -0.001441250 0.030204140 1.243609240 #END data_TH1_00144 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 -x,-y,-z 4 +x,-y,1/2+z _cell_length_a 12.5104 _cell_length_b 6.9068 _cell_length_c 31.6167 _cell_angle_alpha 90.0 _cell_angle_beta 99.3332 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.184761320 0.746611440 0.387255080 C2 C 0.566397390 1.145040350 0.349562310 C3 C -0.061372550 1.035286470 0.297952220 C4 C 0.378253290 0.729988170 0.368218890 C5 C 0.469534590 0.832058790 0.359197370 C6 C -0.215154840 0.827173600 0.242247530 C7 C 0.094094440 1.037139500 0.354310760 C8 C -0.143885410 1.144316260 0.268023560 C9 C 0.470597720 1.035831100 0.359027550 C10 C -0.060369930 0.831516930 0.298357800 C11 C 0.649339950 0.828053020 0.341474680 C12 C 0.379142040 1.136719600 0.367996730 C13 C 0.170065790 0.832997920 0.430420290 C14 C 0.018243100 0.729620070 0.326879710 C15 C 0.184677440 1.123255460 0.387137860 C16 C 0.289978160 1.037340730 0.376806970 C17 C 0.144963690 0.832868480 0.504127470 C18 C 0.289964700 0.832701440 0.376877070 C19 C 0.157751540 0.730539420 0.466682850 C20 C 0.094192970 0.832501310 0.354392080 C21 C 0.131345010 1.146122900 0.543813690 C22 C 0.017302710 1.136348980 0.326452040 C23 C 0.157526740 1.137268790 0.466956780 C24 C 0.170011920 1.037638250 0.430380800 C25 C 0.144766150 1.036642570 0.504517770 C26 C 0.119804590 0.829372550 0.577936880 C27 C -0.220633470 1.022880680 0.240222810 C28 C 0.655605250 1.023772210 0.340796010 C29 C 0.118879910 1.025109050 0.580463220 N1 N -0.137895200 0.732458100 0.270272630 N2 N 0.559644270 0.733168520 0.350349020 N3 N 0.132378360 0.734232480 0.541138150 H1 H 0.184794840 0.588723820 0.387302220 H2 H -0.137027250 0.586657170 0.270618190 H3 H 0.378251690 0.572720530 0.368267860 H4 H 0.558704520 0.587365780 0.350485540 H5 H 0.382498560 1.293528050 0.367611200 H6 H 0.018308020 0.572352350 0.326937950 H7 H 0.184641110 1.280904300 0.387087330 H8 H 0.157781350 0.573271690 0.466718190 H9 H 0.014338260 1.293151040 0.325347240 H10 H 0.157011150 1.294087030 0.468299030 H11 H 0.132543180 0.588426940 0.540786350 H12 H 0.108763670 1.096135430 0.610044170 H13 H 0.727706310 1.094592540 0.333662110 H14 H -0.282732430 1.093563950 0.217694080 H15 H 0.714779110 0.735584780 0.335051340 H16 H -0.271448030 0.734581970 0.221857420 H17 H 0.110664200 0.737090930 0.604820300 O1 O -0.146092470 1.321964950 0.267172640 O2 O 0.130919630 1.323783200 0.544795050 O3 O 0.568880470 1.322693670 0.349246190 #END data_TH1_00145 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 13.456 _cell_length_b 35.9345 _cell_length_c 10.4853 _cell_angle_alpha 90.0 _cell_angle_beta 30.4409 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.462952120 0.376370640 0.483528590 C2 C 0.791272130 0.500850460 0.400196240 C3 C 0.727351600 0.285348060 0.396903370 C4 C 0.410230400 0.438307560 0.663430550 C5 C 0.495546900 0.468117110 0.636630410 C6 C 0.503063710 0.226384870 0.737664430 C7 C 0.745012530 0.343832960 0.264408650 C8 C 0.828282470 0.254901480 0.355362950 C9 C 0.699638820 0.469553710 0.430455700 C10 C 0.523151830 0.284626600 0.603212850 C11 C 0.458006800 0.525730910 0.792287440 C12 C 0.817826790 0.440779130 0.250881450 C13 C 0.578380630 0.377156670 0.230968990 C14 C 0.428981370 0.313645830 0.640747410 C15 C 0.840565630 0.378368590 0.100735960 C16 C 0.734813040 0.411662560 0.276737590 C17 C 0.627438650 0.377696370 -0.050094180 C18 C 0.529658360 0.410558180 0.484665620 C19 C 0.499836370 0.376879400 0.196880040 C20 C 0.539852010 0.342767170 0.472348680 C21 C 0.968048670 0.379649740 -0.520238230 C22 C 0.836675200 0.315484560 0.228067260 C23 C 0.907879680 0.379040610 -0.218015940 C24 C 0.783563870 0.378242370 0.022895640 C25 C 0.832039740 0.378781410 -0.258924580 C26 C 0.673191930 0.378211210 -0.328133150 C27 C 0.698726150 0.225379550 0.543304950 C28 C 0.653056100 0.528791890 0.598676880 C29 C 0.871158850 0.379268490 -0.536935430 N1 N 0.415952870 0.254933200 0.769052590 N2 N 0.379606200 0.496469630 0.813080210 N3 N 0.553228660 0.377439870 -0.090934000 H1 H 0.304657040 0.375532330 0.644000120 H2 H 0.269859900 0.254473720 0.916541520 H3 H 0.252562530 0.437461150 0.823247730 H4 H 0.233606500 0.495384010 0.960460620 H5 H 0.974405030 0.442697750 0.094381250 H6 H 0.271310930 0.312822640 0.800562950 H7 H 0.998619490 0.379204260 -0.059481660 H8 H 0.342155990 0.376041790 0.356762190 H9 H 0.993586840 0.315215190 0.071144770 H10 H 1.066030740 0.379880350 -0.382704470 H11 H 0.406783110 0.376662560 0.058765610 H12 H 0.962125690 0.379856090 -0.722066700 H13 H 0.710610840 0.552283740 0.587510380 H14 H 0.763280200 0.202403390 0.523627790 H15 H 0.353101210 0.546209440 0.941430030 H16 H 0.404506750 0.204712180 0.879093980 H17 H 0.598595880 0.377913540 -0.336803780 O1 O 1.006161920 0.255027390 0.176671240 O2 O 1.146862170 0.380588860 -0.704769470 O3 O 0.968904790 0.502600000 0.221813910 #END data_TH1_00146 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,-z _cell_length_a 36.2143 _cell_length_b 6.9111 _cell_length_c 10.4742 _cell_angle_alpha 90.0 _cell_angle_beta 81.666 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.126196620 0.977837940 0.989453220 C2 C 0.126343380 0.588295530 1.479795330 C3 C 0.034420640 0.681653950 0.854180280 C4 C 0.125937420 0.998806720 1.236459180 C5 C 0.125979840 0.898866500 1.353796600 C6 C -0.023546470 0.884790200 0.766882810 C7 C 0.092682320 0.684678920 0.940949820 C8 C 0.003683350 0.570116110 0.808901370 C9 C 0.126292790 0.695267340 1.356640010 C10 C 0.034463290 0.885305280 0.853290210 C11 C 0.125732650 0.906918220 1.583459900 C12 C 0.126559870 0.592393030 1.240566620 C13 C 0.160397180 0.891984980 0.906178460 C14 C 0.063757730 0.989593280 0.896430390 C15 C 0.126773520 0.601467730 0.992099700 C16 C 0.126517370 0.689691130 1.125956370 C17 C 0.218529790 0.892916220 0.762969520 C18 C 0.126204500 0.894180340 1.124442140 C19 C 0.188815510 0.994763220 0.835066850 C20 C 0.092387450 0.889169980 0.939543920 C21 C 0.250386980 0.580322360 0.687873600 C22 C 0.064067950 0.583133520 0.898803160 C23 C 0.189754540 0.588333940 0.837149040 C24 C 0.160729700 0.687493680 0.907569300 C25 C 0.219199930 0.689295270 0.763522450 C26 C 0.276735200 0.897212060 0.619514160 C27 C -0.025278130 0.689055020 0.765214880 C28 C 0.126027330 0.711483460 1.592887960 C29 C 0.279075560 0.701645990 0.615862680 N1 N 0.005248720 0.981859550 0.809326150 N2 N 0.125708500 0.999713510 1.468182580 N3 N 0.247543780 0.991882540 0.690411990 H1 H 0.125953050 1.135610700 0.988345080 H2 H 0.005336290 1.127580650 0.808772080 H3 H 0.125693650 1.155959140 1.235312940 H4 H 0.125482650 1.145388270 1.465923470 H5 H 0.126793510 0.435774900 1.246004660 H6 H 0.063526790 1.146747570 0.895344420 H7 H 0.127013680 0.443933430 0.993208350 H8 H 0.188563140 1.151916230 0.833977160 H9 H 0.063215200 0.426353660 0.898260810 H10 H 0.191091310 0.431644670 0.835540410 H11 H 0.247006970 1.137577690 0.690155910 H12 H 0.302530800 0.630992850 0.558824090 H13 H 0.126036640 0.642338490 1.685516090 H14 H -0.048435100 0.616475710 0.731067900 H15 H 0.125500390 1.000792270 1.666384790 H16 H -0.044794530 0.975548000 0.734813850 H17 H 0.297772940 0.989718390 0.566671830 O1 O 0.003135160 0.392528380 0.808955500 O2 O 0.251474110 0.402801680 0.687070960 O3 O 0.126602170 0.410827930 1.484285130 #END data_TH1_00147 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,1/2+z 3 1/2-x,1/2+y,1/2+z 4 1/2+x,1/2-y,+z _cell_length_a 12.1135 _cell_length_b 30.8173 _cell_length_c 6.9101 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.261762780 0.888683100 0.951818250 C2 C -0.150943940 0.856084370 1.351583880 C3 C 0.471798820 0.796918450 1.246215870 C4 C 0.052639130 0.871561650 0.935993870 C5 C -0.046079380 0.863779220 1.038380660 C6 C 0.603222880 0.738488430 1.041896150 C7 C 0.339037320 0.855394810 1.244351380 C8 C 0.542210010 0.766202030 1.357156480 C9 C -0.047339530 0.864242800 1.242044150 C10 C 0.471042360 0.796714870 1.042536920 C11 C -0.240431420 0.847870560 1.035112680 C12 C 0.051454550 0.872591240 1.342503310 C13 C 0.298148670 0.932273450 1.035562040 C14 C 0.403962100 0.825993400 0.938817930 C15 C 0.261645660 0.889715810 1.328253070 C16 C 0.147881980 0.880192120 1.242815520 C17 C 0.360345850 1.006255010 1.031004910 C18 C 0.148009720 0.879636840 1.038289620 C19 C 0.328751560 0.968358270 0.930983980 C20 C 0.339054950 0.854852060 1.039825690 C21 C 0.393819540 1.047045910 1.341695430 C22 C 0.404564760 0.826796010 1.345340810 C23 C 0.328960790 0.969875490 1.337463370 C24 C 0.298105500 0.932858830 1.240087250 C25 C 0.360662910 1.007269150 1.234638540 C26 C 0.422653510 1.080328630 1.023077110 C27 C 0.607806450 0.736987430 1.237624080 C28 C -0.247309600 0.847853540 1.230748720 C29 C 0.424775860 1.083462210 1.218549480 N1 N 0.537292520 0.767273690 0.945387130 N2 N -0.143425140 0.855543960 0.939913790 N3 N 0.391595390 1.043102270 0.930202240 H1 H 0.261812590 0.888248190 0.794018470 H2 H 0.536623090 0.767185450 0.799647380 H3 H 0.052725840 0.871130090 0.778813640 H4 H -0.142331220 0.855225420 0.794188360 H5 H 0.047738720 0.872718870 1.499238700 H6 H 0.403984730 0.825571900 0.781636940 H7 H 0.261597170 0.890146570 1.485814440 H8 H 0.328799150 0.967913330 0.773804440 H9 H 0.407020600 0.826130170 1.502125460 H10 H 0.330093020 0.971701630 1.494110950 H11 H 0.391308590 1.042303800 0.784501540 H12 H 0.449753280 1.113370160 1.287758110 H13 H -0.325285270 0.841668330 1.301824910 H14 H 0.660799930 0.713831040 1.309752240 H15 H -0.311116310 0.841829330 0.942963650 H16 H 0.651338540 0.717050530 0.950702410 H17 H 0.445358970 1.107030260 0.929233550 O1 O 0.544000840 0.765863970 1.534758910 O2 O 0.394672910 1.048573190 1.519194840 O3 O -0.153731930 0.856336160 1.529149580 #END data_TH1_00148 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 20.4586 _cell_length_b 6.9122 _cell_length_c 20.1939 _cell_angle_alpha 90.0 _cell_angle_beta 60.5717 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.247168890 0.721234220 0.651504280 C2 C 0.493685880 0.316009510 0.654976500 C3 C 0.060210140 0.434705830 0.838372320 C4 C 0.372811510 0.734230680 0.653287770 C5 C 0.431753270 0.630540160 0.654123730 C6 C -0.055442330 0.643836850 0.955235280 C7 C 0.177749880 0.431649980 0.720296590 C8 C -0.002498910 0.326406170 0.900994190 C9 C 0.431831980 0.426917060 0.654105290 C10 C 0.061574180 0.638298010 0.837677570 C11 C 0.548467440 0.631184460 0.655828450 C12 C 0.372167120 0.327820000 0.653247180 C13 C 0.247061660 0.636183380 0.581735190 C14 C 0.121315400 0.739501120 0.778001140 C15 C 0.245983340 0.344904150 0.651459580 C16 C 0.314591200 0.428781440 0.652433750 C17 C 0.247304740 0.638470040 0.462700890 C18 C 0.315197170 0.633251280 0.652456480 C19 C 0.247504700 0.739616880 0.523235870 C20 C 0.178433680 0.636117140 0.720283260 C21 C 0.246449740 0.326641150 0.398414510 C22 C 0.119394240 0.333117970 0.778586660 C23 C 0.246227230 0.333238210 0.522540460 C24 C 0.246417560 0.431714330 0.581671840 C25 C 0.246666400 0.434879050 0.461943620 C26 C 0.247543090 0.644123730 0.343507190 C27 C -0.060166180 0.448335130 0.959329110 C28 C 0.551947080 0.435510680 0.655858150 C29 C 0.246935520 0.448626100 0.339305640 N1 N 0.003253180 0.737874930 0.896592220 N2 N 0.490535930 0.727665510 0.654987480 N3 N 0.247728100 0.738106400 0.402993310 H1 H 0.247664310 0.878990220 0.651526590 H2 H 0.004343160 0.883547790 0.895979440 H3 H 0.373281930 0.891367850 0.653312060 H4 H 0.490362760 0.873364740 0.655003400 H5 H 0.373874170 0.171078850 0.653264780 H6 H 0.121832660 0.896637470 0.777999650 H7 H 0.245485950 0.187386680 0.651443530 H8 H 0.247993060 0.896753290 0.523278000 H9 H 0.116687110 0.176469430 0.780783020 H10 H 0.245733550 0.176591520 0.520276420 H11 H 0.248183790 0.883778850 0.403652490 H12 H 0.246796890 0.378525670 0.291492270 H13 H 0.598530690 0.363402420 0.656538390 H14 H -0.107328620 0.378191710 1.006473300 H15 H 0.591217400 0.722353760 0.656465460 H16 H -0.097729570 0.736787440 0.998023190 H17 H 0.247911790 0.737114690 0.300151140 O1 O -0.004699180 0.148922100 0.902635760 O2 O 0.245871900 0.149159800 0.396724350 O3 O 0.494761160 0.138456860 0.654999620 #END data_TH1_00149 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 12.2504 _cell_length_b 11.4851 _cell_length_c 31.2989 _cell_angle_alpha 90.0 _cell_angle_beta 147.0799 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.061163960 0.165194270 0.444195830 C2 C 0.446845350 0.617268930 0.561769230 C3 C 0.201308630 0.034703310 0.364484730 C4 C 0.303509230 0.316880300 0.556857760 C5 C 0.394324750 0.427409730 0.583340200 C6 C 0.372214170 -0.184578290 0.408993640 C7 C 0.073294790 0.182438040 0.370122250 C8 C 0.245608580 -0.004692780 0.334774090 C9 C 0.351996880 0.500527650 0.534486150 C10 C 0.244227800 -0.036605890 0.414000370 C11 C 0.617208370 0.572414810 0.685289680 C12 C 0.217520690 0.461818680 0.458657380 C13 C -0.161591690 0.195779010 0.367680350 C14 C 0.201560150 0.001632590 0.441816790 C15 C -0.019579570 0.298672230 0.352751390 C16 C 0.128750890 0.353967510 0.432712750 C17 C -0.510137960 0.195634580 0.272904020 C18 C 0.172545130 0.281397990 0.482362780 C19 C -0.310966740 0.159422100 0.345954170 C20 C 0.117127820 0.109966460 0.419809680 C21 C -0.765436300 0.306594910 0.145676980 C22 C 0.115033640 0.144970310 0.343026960 C23 C -0.400052140 0.303563250 0.246691210 C24 C -0.205576170 0.268300920 0.317965100 C25 C -0.555966060 0.267850960 0.222847700 C26 C -0.858459540 0.194277360 0.178804410 C27 C 0.334691780 -0.120362040 0.361258280 C28 C 0.583022730 0.646914100 0.641309870 C29 C -0.912656350 0.263640510 0.127954150 N1 N 0.329136840 -0.145074970 0.435018730 N2 N 0.526760880 0.465727900 0.657940850 N3 N -0.663888100 0.160618650 0.249279190 H1 H 0.095018840 0.109238900 0.482530470 H2 H 0.359719190 -0.195955380 0.470453100 H3 H 0.337194390 0.261115760 0.595023850 H4 H 0.556837940 0.413264150 0.692799240 H5 H 0.188103360 0.520150790 0.422493630 H6 H 0.235256900 -0.054073300 0.480002330 H7 H -0.053370120 0.354539580 0.314477350 H8 H -0.277195840 0.103680100 0.384149850 H9 H 0.083797070 0.197769280 0.304835900 H10 H -0.440254310 0.359129980 0.206825320 H11 H -0.630754880 0.108945050 0.285188500 H12 H -1.067895530 0.288756100 0.072623740 H13 H 0.656904980 0.730739790 0.664619350 H14 H 0.370503590 -0.154046050 0.341667160 H15 H 0.717827060 0.592918130 0.744482470 H16 H 0.438308750 -0.270667870 0.429273690 H17 H -0.965689220 0.161525220 0.166659840 O1 O 0.209348200 0.056210360 0.291569540 O2 O -0.808451000 0.369526520 0.101195130 O3 O 0.411929930 0.682277920 0.520067700 #END data_TH1_00150 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 15.5728 _cell_length_b 30.7865 _cell_length_c 12.445 _cell_angle_alpha 90.0 _cell_angle_beta 154.4304 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.676404570 0.614645750 0.432685270 C2 C 0.914306480 0.649308910 0.261563630 C3 C 1.061594920 0.704243340 1.034052300 C4 C 0.578085820 0.633340000 0.125872410 C5 C 0.641770180 0.641599930 0.091757740 C6 C 0.913235210 0.762254410 1.018755730 C7 C 1.002745230 0.646692470 0.839604660 C8 C 1.202998190 0.734203730 1.247994120 C9 C 0.845380390 0.640654390 0.295265330 C10 C 0.857145660 0.704943380 0.827675810 C11 C 0.561861720 0.658942730 -0.181851600 C12 C 0.985013960 0.631338660 0.533922000 C13 C 0.771979790 0.570555390 0.563083160 C14 C 0.724408730 0.676380350 0.625842650 C15 C 1.053613470 0.612706000 0.811909160 C16 C 0.923131220 0.623270600 0.567570470 C17 C 0.787333330 0.496075450 0.637131090 C18 C 0.718209960 0.624318230 0.361618270 C19 C 0.676977590 0.534472190 0.496382420 C20 C 0.797779350 0.647728370 0.633497110 C21 C 1.109414640 0.454260970 0.992569080 C22 C 1.132079970 0.674593130 1.036434160 C23 C 1.084400190 0.531972770 0.906297630 C24 C 0.976932150 0.569477030 0.769149630 C25 C 0.991507370 0.494567520 0.842754150 C26 C 0.799346250 0.421510690 0.707925020 C27 C 1.111358490 0.763251550 1.222669680 C28 C 0.755211710 0.658538370 0.005751590 C29 C 0.995919800 0.417888220 0.907606000 N1 N 0.788217940 0.734159280 0.825857760 N2 N 0.504705050 0.650787050 -0.142875380 N3 N 0.696323010 0.459215430 0.575054910 H1 H 0.518280700 0.615460910 0.273717540 H2 H 0.641871940 0.734603650 0.678001810 H3 H 0.420597520 0.634150040 -0.032419410 H4 H 0.359093720 0.651449030 -0.288221570 H5 H 1.140625860 0.630860280 0.686718550 H6 H 0.566893370 0.677180780 0.467459180 H7 H 1.211499180 0.611895580 0.970638850 H8 H 0.519475220 0.535295900 0.338038050 H9 H 1.290261510 0.674863790 1.198012530 H10 H 1.241748720 0.529759520 1.065600000 H11 H 0.550216560 0.460367700 0.427855170 H12 H 1.073278950 0.387608790 1.008938110 H13 H 0.795697040 0.665124400 -0.031067460 H14 H 1.206389410 0.785866370 1.372231100 H15 H 0.441640930 0.665724940 -0.373035380 H16 H 0.842493310 0.783578460 0.996636810 H17 H 0.712573690 0.394849490 0.642059600 O1 O 1.381759000 0.734101050 1.429591520 O2 O 1.287572780 0.452298600 1.172537050 O3 O 1.091160600 0.648649320 0.436645450 #END data_TH1_00151 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 -x,-y,-z 4 +x,-y,1/2+z _cell_length_a 18.1502 _cell_length_b 6.9058 _cell_length_c 20.9608 _cell_angle_alpha 90.0 _cell_angle_beta 81.1659 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.749359200 0.252591310 0.504415260 C2 C 0.753807510 0.648253970 0.259804190 C3 C 0.563116320 0.542999180 0.617536560 C4 C 0.751617160 0.234537680 0.380713290 C5 C 0.752675070 0.335947520 0.322194920 C6 C 0.446691710 0.335919430 0.688761900 C7 C 0.680774800 0.543781160 0.545823180 C8 C 0.500701920 0.652611450 0.655446110 C9 C 0.752691540 0.539737930 0.321220830 C10 C 0.563833710 0.339196740 0.617359460 C11 C 0.754726060 0.330613990 0.207215090 C12 C 0.751628340 0.641314370 0.379555820 C13 C 0.816677470 0.339141700 0.529825180 C14 C 0.623311820 0.236745180 0.581242050 C15 C 0.749357750 0.629283910 0.503923050 C16 C 0.750591890 0.542580990 0.436715550 C17 C 0.931546630 0.339273370 0.573414240 C18 C 0.750592970 0.337915720 0.437020970 C19 C 0.873141990 0.236798310 0.551384040 C20 C 0.680813150 0.339116200 0.546065580 C21 C 0.993546480 0.652709140 0.596532080 C22 C 0.622678390 0.643532440 0.581105190 C23 C 0.873764970 0.643581570 0.551088030 C24 C 0.816714380 0.543808520 0.529572080 C25 C 0.932253320 0.543075330 0.573414830 C26 C 1.046569510 0.336038630 0.617081530 C27 C 0.442588150 0.531689240 0.691015620 C28 C 0.754803940 0.526311880 0.202926380 C29 C 1.050600880 0.531809540 0.618355770 N1 N 0.505139410 0.240659470 0.653256880 N2 N 0.753704860 0.236379500 0.264713480 N3 N 0.989176360 0.240755740 0.595420270 H1 H 0.749356320 0.094683320 0.504621830 H2 H 0.505767950 0.094833970 0.653061020 H3 H 0.751611570 0.077250010 0.380940840 H4 H 0.753686740 0.090565130 0.265523950 H5 H 0.751662480 0.798118020 0.377181130 H6 H 0.623332570 0.079456960 0.581433200 H7 H 0.749354560 0.786953110 0.503717180 H8 H 0.873119730 0.079510310 0.551587440 H9 H 0.620470370 0.800374930 0.582253860 H10 H 0.875931090 0.800425020 0.551709900 H11 H 0.988557440 0.094929980 0.595377700 H12 H 1.096732400 0.602950110 0.635780780 H13 H 0.755621340 0.596609000 0.156713880 H14 H 0.395601850 0.602809420 0.719559510 H15 H 0.755466830 0.237650930 0.165499330 H16 H 0.404066410 0.243703890 0.714856560 H17 H 1.088419070 0.243840330 0.633092570 O1 O 0.499044900 0.830297970 0.656209900 O2 O 0.995155780 0.830396280 0.596932680 O3 O 0.753815950 0.825911590 0.257954090 #END data_TH1_00152 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,+z 3 1/4-x,1/4+y,1/4+z 4 1/4+x,1/4-y,1/4+z 5 +x,1/2+y,1/2+z 6 -x,1/2-y,1/2+z 7 1/4-x,3/4+y,3/4+z 8 1/4+x,3/4-y,3/4+z 9 1/2+x,+y,1/2+z 10 1/2-x,-y,1/2+z 11 3/4-x,1/4+y,3/4+z 12 3/4+x,1/4-y,3/4+z 13 1/2+x,1/2+y,+z 14 1/2-x,1/2-y,+z 15 3/4-x,3/4+y,1/4+z 16 3/4+x,3/4-y,1/4+z _cell_length_a 36.4611 _cell_length_b 40.8634 _cell_length_c 6.9041 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.626328690 0.738444120 0.516498540 C2 C 0.523996290 0.652612810 0.910798620 C3 C 0.726742880 0.710248880 0.801701050 C4 C 0.574295080 0.695416490 0.497716280 C5 C 0.549824560 0.674869150 0.598801170 C6 C 0.789225810 0.693472540 0.591299650 C7 C 0.663440120 0.727656030 0.805803550 C8 C 0.760409820 0.700778830 0.909571120 C9 C 0.549677720 0.674179330 0.802623060 C10 C 0.726202560 0.710797620 0.597883340 C11 C 0.501488140 0.634838300 0.592790930 C12 C 0.574334910 0.694310780 0.904560140 C13 C 0.617810260 0.771824210 0.605393080 C14 C 0.694125660 0.719821780 0.497092420 C15 C 0.626609620 0.737621510 0.893256730 C16 C 0.598238590 0.714379380 0.806144130 C17 C 0.603180560 0.829118060 0.609499240 C18 C 0.598101640 0.714839910 0.601443490 C19 C 0.610542120 0.800210300 0.504985530 C20 C 0.663266400 0.728107780 0.601104010 C21 C 0.595517820 0.859358300 0.925134800 C22 C 0.694772960 0.718843340 0.903932730 C23 C 0.610765350 0.799632960 0.911861200 C24 C 0.617958110 0.771396080 0.810096840 C25 C 0.603241790 0.829025320 0.813361140 C26 C 0.588535230 0.886501440 0.610243810 C27 C 0.791582920 0.692441110 0.786987790 C28 C 0.499937000 0.633008950 0.788499390 C29 C 0.588167680 0.888085040 0.806188320 N1 N 0.757706050 0.702326330 0.497672480 N2 N 0.525533900 0.655024860 0.498877300 N3 N 0.595771020 0.858080540 0.512958480 H1 H 0.626212010 0.738787780 0.358562970 H2 H 0.757257910 0.702736400 0.351839290 H3 H 0.574188690 0.695765530 0.340401180 H4 H 0.525687900 0.655556390 0.353040950 H5 H 0.573540940 0.693211300 1.061378220 H6 H 0.693996630 0.720167500 0.339777390 H7 H 0.626728020 0.737276300 1.050953290 H8 H 0.610430440 0.800544710 0.347669410 H9 H 0.696080990 0.718177120 1.060740260 H10 H 0.610608290 0.800372790 1.068806940 H11 H 0.595741970 0.858090690 0.367085930 H12 H 0.582350530 0.910943590 0.878937490 H13 H 0.480604930 0.616792780 0.858537540 H14 H 0.816915260 0.685333360 0.856794390 H15 H 0.483835020 0.620469980 0.499565620 H16 H 0.812088260 0.687364860 0.497865100 H17 H 0.583140720 0.907579800 0.519477520 O1 O 0.761427870 0.700140920 1.087241760 O2 O 0.595454360 0.859781040 1.102908710 O3 O 0.523454340 0.651654210 1.088477010 #END data_TH1_00153 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 +z,+x,+y 3 +y,+z,+x 4 -x,-y,-z 5 -z,-x,-y 6 -y,-z,-x _cell_length_a 26.6262 _cell_length_b 26.6262 _cell_length_c 26.6262 _cell_angle_alpha 119.2609 _cell_angle_beta 119.2609 _cell_angle_gamma 119.2609 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.346959590 0.435693530 0.055140730 C2 C 0.735689060 0.953100780 0.351729800 C3 C 0.558899140 0.716111130 0.432587910 C4 C 0.325278170 0.479520830 -0.013146710 C5 C 0.425030450 0.610047460 0.064567120 C6 C 0.302562830 0.503091010 0.279892840 C7 C 0.609349860 0.723063570 0.378392250 C8 C 0.642221890 0.822357670 0.571376380 C9 C 0.628908930 0.814030320 0.268083390 C10 C 0.355292150 0.512510020 0.228433780 C11 C 0.416310260 0.662227280 0.012559150 C12 C 0.732250350 0.886290030 0.393403850 C13 C 0.464459930 0.492117900 0.136992230 C14 C 0.277894800 0.413258570 0.098183300 C15 C 0.723849640 0.812089690 0.431859550 C16 C 0.635134820 0.759116190 0.317817190 C17 C 0.517327120 0.440940900 0.129110950 C18 C 0.430363830 0.554592750 0.113152880 C19 C 0.387985050 0.364634870 0.030702450 C20 C 0.404593410 0.518562720 0.173694640 C21 C 0.859391340 0.726436040 0.438243490 C22 C 0.684628900 0.819687730 0.505297940 C23 C 0.795268190 0.770819760 0.437469850 C24 C 0.669251330 0.696606790 0.341670680 C25 C 0.721560650 0.644267260 0.332877110 C26 C 0.566897300 0.386323670 0.117858540 C27 C 0.496703630 0.698487090 0.477596930 C28 C 0.611995020 0.859786500 0.206632130 C29 C 0.764621940 0.580139510 0.313361800 N1 N 0.231925660 0.410974600 0.157313410 N2 N 0.323715650 0.539371000 -0.058393230 N3 N 0.445215330 0.316755110 0.026569930 H1 H 0.188967300 0.277910600 -0.102777370 H2 H 0.086288700 0.265298660 0.011182880 H3 H 0.167906120 0.322347400 -0.170435090 H4 H 0.177839710 0.393363290 -0.203964390 H5 H 0.889070570 1.044056490 0.549338550 H6 H 0.120532570 0.256096250 -0.059126120 H7 H 0.881600330 0.969635380 0.589540360 H8 H 0.230604370 0.207477560 -0.126592260 H9 H 0.840622060 0.976286860 0.663186090 H10 H 0.953188740 0.926569650 0.594174920 H11 H 0.299028830 0.171319840 -0.119221960 H12 H 0.856978960 0.630612140 0.381294260 H13 H 0.680969530 0.953096210 0.258214500 H14 H 0.548026380 0.767087410 0.570676610 H15 H 0.322064690 0.590263220 -0.097391160 H16 H 0.192304760 0.408715400 0.207585950 H17 H 0.493863680 0.275500070 0.022738610 O1 O 0.819301830 0.999824340 0.749843770 O2 O 1.037911560 0.903253200 0.615839460 O3 O 0.913383400 1.131432810 0.528747420 #END data_TH1_00154 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 6.9105 _cell_length_b 10.518 _cell_length_c 38.7295 _cell_angle_alpha 90.0 _cell_angle_beta 112.7049 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.323216010 0.449252600 0.124337480 C2 C -0.073440640 -0.037663190 0.122980770 C3 C 0.222821840 0.629684200 0.216074580 C4 C 0.342115420 0.203328330 0.124357560 C5 C 0.240432320 0.086832210 0.124014140 C6 C 0.551088580 0.744048260 0.274682560 C7 C 0.100859060 0.514937300 0.157522100 C8 C 0.176811200 0.690133390 0.246777840 C9 C 0.035381080 0.084604340 0.123350820 C10 C 0.427146950 0.629793800 0.216378980 C11 C 0.246530680 -0.141779840 0.124019530 C12 C -0.067174890 0.200444090 0.123037500 C13 C 0.165134880 0.515867960 0.089967030 C14 C 0.468976350 0.572202870 0.187113560 C15 C -0.055806490 0.447733840 0.123115850 C16 C 0.031826670 0.314234280 0.123373450 C17 C 0.043858380 0.630207860 0.031797170 C18 C 0.237756560 0.315135210 0.124036710 C19 C 0.208562770 0.572482360 0.061705670 C20 C 0.306751270 0.515721590 0.158167160 C21 C -0.336903970 0.690659730 -0.000616490 C22 C 0.060323590 0.571198030 0.186108680 C23 C -0.201395110 0.571461040 0.060070190 C24 C -0.040837580 0.515080370 0.089284200 C25 C -0.161950210 0.630087270 0.030777980 C26 C -0.074193380 0.744745240 -0.026439740 C27 C 0.358333170 0.747277810 0.276089250 C28 C 0.049641050 -0.150586260 0.123381080 C29 C -0.275427550 0.747969440 -0.029116500 N1 N 0.586743220 0.687420790 0.245906610 N2 N 0.340980950 -0.027317610 0.124330160 N3 N 0.082207720 0.687986640 0.002933250 H1 H 0.482104320 0.449888860 0.124851350 H2 H 0.732824000 0.687389010 0.246067060 H3 H 0.500381860 0.204004900 0.124870560 H4 H 0.487701230 -0.025498880 0.124806940 H5 H -0.224930430 0.195496600 0.122530740 H6 H 0.627216710 0.572813190 0.187613660 H7 H -0.214448180 0.447097840 0.122605820 H8 H 0.366847550 0.573106830 0.062227280 H9 H -0.095215800 0.572734760 0.186698420 H10 H -0.361493850 0.572994620 0.058464280 H11 H 0.229588680 0.687961840 0.003719850 H12 H -0.395660210 0.793626780 -0.052708340 H13 H -0.020792130 -0.242574670 0.123150840 H14 H 0.335163820 0.792811190 0.299240100 H15 H 0.340341100 -0.224593320 0.124319620 H16 H 0.687774610 0.785977790 0.296193310 H17 H -0.025560350 0.786793670 -0.047333160 O1 O -0.000268130 0.691005290 0.247025950 O2 O -0.517388590 0.691589390 -0.002008210 O3 O -0.252166150 -0.041601260 0.122414370 #END data_TH1_00155 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,-z _cell_length_a 13.7539 _cell_length_b 17.9271 _cell_length_c 6.8962 _cell_angle_alpha 90.0 _cell_angle_beta 132.2642 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.431021590 0.959381190 0.146729180 C2 C 0.945558910 0.959389360 1.198097310 C3 C 0.253353790 1.144063290 0.211795570 C4 C 0.684325770 0.959378920 0.450948070 C5 C 0.807633860 0.959387090 0.709513070 C6 C 0.128947390 1.259506500 -0.154091800 C7 C 0.371935360 1.027393660 0.363461420 C8 C 0.194202000 1.205954500 0.246415920 C9 C 0.816079130 0.959386480 0.924555300 C10 C 0.247095380 1.143349060 -0.000476070 C11 C 1.043451560 0.959432770 1.004232910 C12 C 0.699569890 0.959385090 0.878131390 C13 C 0.364935930 0.891413120 0.149399250 C14 C 0.303509930 1.084369330 -0.031400780 C15 C 0.443948990 0.959388120 0.540805900 C16 C 0.579135630 0.959380220 0.625906290 C17 C 0.247028620 0.775432330 -0.000507420 C18 C 0.572033700 0.959375460 0.411696380 C19 C 0.303466470 0.834400720 -0.031418570 C20 C 0.364953860 1.027352680 0.149405060 C21 C 0.194141900 0.712837050 0.246406280 C22 C 0.316813790 1.085003210 0.393324300 C23 C 0.316788450 0.833777650 0.393325480 C24 C 0.371920970 0.891378820 0.363461970 C25 C 0.253299750 0.774721780 0.211779850 C26 C 0.128816090 0.659296010 -0.154177220 C27 C 0.131513520 1.263578260 0.045429270 C28 C 1.058443280 0.959431260 1.219492560 C29 C 0.131395710 0.655228480 0.045361610 N1 N 0.184583290 1.201548730 -0.178797750 N2 N 0.922459270 0.959406370 0.755807780 N3 N 0.184473770 0.717243320 -0.178871160 H1 H 0.425602870 0.959381790 -0.018465630 H2 H 0.180219120 1.200923420 -0.330538290 H3 H 0.678884150 0.959381840 0.286345960 H4 H 0.916184710 0.959411090 0.601647550 H5 H 0.709405440 0.959392810 1.047839330 H6 H 0.298136700 1.084346510 -0.195916400 H7 H 0.449360210 0.959393620 0.705751800 H8 H 0.298078610 0.834420770 -0.195952590 H9 H 0.319955230 1.087194800 0.554553400 H10 H 0.319937430 0.831592770 0.554564860 H11 H 0.180101190 0.717866070 -0.330622580 H12 H 0.086457860 0.608651330 0.059494500 H13 H 1.155515720 0.959455890 1.413484060 H14 H 0.086612290 1.310170730 0.059594220 H15 H 1.126130050 0.959453550 1.016243570 H16 H 0.082844720 1.301772310 -0.305196860 H17 H 0.082673510 0.617039930 -0.305321110 O1 O 0.198658800 1.207600450 0.430214470 O2 O 0.198542270 0.711214370 0.430133430 O3 O 0.954981370 0.959413080 1.388185340 #END data_TH1_00156 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 6.901 _cell_length_b 12.3921 _cell_length_c 36.6356 _cell_angle_alpha 90.0 _cell_angle_beta 123.7105 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.641370120 0.268094130 0.387098430 C2 C 0.961641560 -0.128529930 0.353186520 C3 C 0.675992760 0.481819570 0.297932320 C4 C 0.579405010 0.064493400 0.367953720 C5 C 0.662948270 -0.030296620 0.359899200 C6 C 0.298879140 0.610876380 0.238713240 C7 C 0.843169610 0.348943400 0.355911190 C8 C 0.700212040 0.553614210 0.268163310 C9 C 0.871812280 -0.029073320 0.361617510 C10 C 0.467885850 0.478611780 0.296459880 C11 C 0.617025120 -0.219376780 0.342181020 C12 C 0.996573040 0.068229670 0.371499940 C13 C 0.850736180 0.302326220 0.431973210 C14 C 0.446866540 0.410236730 0.324848190 C15 C 1.027887090 0.272507060 0.390470590 C16 C 0.915294890 0.160823790 0.379368570 C17 C 1.056600670 0.359072030 0.507230680 C18 C 0.705306800 0.158488450 0.377542820 C19 C 0.846849780 0.329017990 0.468049180 C20 C 0.633219170 0.346499830 0.354097170 C21 C 1.489254190 0.393371770 0.550656420 C22 C 0.863373190 0.415731550 0.328179990 C23 C 1.265360130 0.334089550 0.472099640 C24 C 1.060808360 0.304742560 0.433830090 C25 C 1.266984390 0.361806470 0.509518360 C26 C 1.259292140 0.415879800 0.582561270 C27 C 0.493956540 0.617818160 0.238445720 C28 C 0.816419170 -0.223714580 0.343317110 C29 C 1.467390350 0.420165030 0.586955450 N1 N 0.283779640 0.543739090 0.266657230 N2 N 0.540519630 -0.126166340 0.350155580 N3 N 1.058730510 0.386400660 0.544105940 H1 H 0.479338170 0.266245050 0.385682800 H2 H 0.135037530 0.541315490 0.265660620 H3 H 0.418013390 0.062687760 0.366545630 H4 H 0.391107880 -0.126854500 0.348940990 H5 H 1.156696380 0.066500340 0.372567850 H6 H 0.285503860 0.408367910 0.323449720 H7 H 1.189664170 0.274354760 0.391880530 H8 H 0.685421200 0.327174830 0.466627240 H9 H 1.021187950 0.420075510 0.328497770 H10 H 1.430176480 0.337004880 0.474923990 H11 H 0.907992820 0.384389490 0.542394990 H12 H 1.623012540 0.443807480 0.617817470 H13 H 0.872317010 -0.298704470 0.336855950 H14 H 0.500490840 0.671716500 0.215931600 H15 H 0.506910270 -0.289237980 0.334916090 H16 H 0.143981670 0.657928290 0.216884520 H17 H 1.239644600 0.435489380 0.609154980 O1 O 0.880185400 0.557544250 0.268935640 O2 O 1.674467270 0.396284520 0.553305430 O3 O 1.143330880 -0.129105770 0.354516570 #END data_TH1_00157 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 +z,+x,+y 3 +y,+z,+x 4 -x,-y,-z 5 -z,-x,-y 6 -y,-z,-x _cell_length_a 26.1911 _cell_length_b 26.1911 _cell_length_c 26.1911 _cell_angle_alpha 119.2375 _cell_angle_beta 119.2375 _cell_angle_gamma 119.2375 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.758081440 0.941251140 0.540249830 C2 C 0.414099910 0.613880880 0.009695940 C3 C 0.521298560 0.552709600 0.291876150 C4 C 0.802709520 0.993991910 0.490001230 C5 C 0.713652350 0.908912850 0.356323350 C6 C 0.762575160 0.698567730 0.525359520 C7 C 0.486320850 0.613866510 0.264474930 C8 C 0.429632380 0.410202090 0.196355410 C9 C 0.509658130 0.705256700 0.152076720 C10 C 0.725248020 0.756956790 0.495578690 C11 C 0.743683710 0.946462810 0.298169850 C12 C 0.395360370 0.587260020 0.082747530 C13 C 0.637021010 0.871892740 0.475320440 C14 C 0.810591770 0.890752300 0.584607270 C15 C 0.380734860 0.564437090 0.163435380 C16 C 0.482028550 0.670040440 0.212999570 C17 C 0.578250810 0.901133790 0.512150600 C18 C 0.687040560 0.874761400 0.417752110 C19 C 0.710718580 0.988707670 0.595864920 C20 C 0.691330680 0.818617800 0.469196410 C21 C 0.232620660 0.603451030 0.218563740 C22 C 0.403279810 0.483498640 0.177836680 C23 C 0.302910640 0.581953380 0.189150230 C24 C 0.431979620 0.667169560 0.270599580 C25 C 0.373734230 0.697447460 0.308509500 C26 C 0.522770940 0.933777390 0.552406330 C27 C 0.567655880 0.500572530 0.330459530 C28 C 0.548509140 0.751834130 0.100182640 C29 C 0.324601840 0.738974390 0.357869500 N1 N 0.841015650 0.824628600 0.607423830 N2 N 0.825762090 1.024654070 0.424114160 N3 N 0.647518940 1.014416950 0.629248580 H1 H 0.916265000 1.099208720 0.698208620 H2 H 0.986912610 0.970832680 0.753152390 H3 H 0.960267990 1.151322030 0.647351290 H4 H 0.971699750 1.170339030 0.570317140 H5 H 0.238752070 0.431012290 -0.075305310 H6 H 0.968147660 1.048102390 0.741940630 H7 H 0.222793020 0.406716090 0.005714990 H8 H 0.868289850 1.146038740 0.753200070 H9 H 0.246804740 0.325441310 0.021447420 H10 H 0.144687810 0.425612160 0.032955820 H11 H 0.793913650 1.160130780 0.774923240 H12 H 0.229785720 0.679603700 0.301556810 H13 H 0.487994560 0.694433730 0.004397190 H14 H 0.510067700 0.404694750 0.269945890 H15 H 0.845793420 1.051174870 0.368062340 H16 H 0.867340150 0.768375160 0.627245160 H17 H 0.593763910 1.036703740 0.658106010 O1 O 0.252121770 0.231590040 0.018978610 O2 O 0.053798330 0.426112310 0.041349280 O3 O 0.236489670 0.436612180 -0.168914680 #END data_TH1_00158 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 11.3723 _cell_length_b 11.3874 _cell_length_c 19.8033 _cell_angle_alpha 90.0 _cell_angle_beta 94.5142 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.347329660 0.163329350 0.567808670 C2 C -0.108388040 -0.004939580 0.638516550 C3 C 0.499450830 0.263816320 0.765808200 C4 C 0.188646930 -0.000277920 0.561421610 C5 C 0.077405870 -0.038106410 0.579646730 C6 C 0.723098900 0.187408580 0.814518230 C7 C 0.342391350 0.266331580 0.676310510 C8 C 0.546386080 0.301915360 0.834536490 C9 C 0.009051160 0.034007970 0.618990590 C10 C 0.565901500 0.190807250 0.725896060 C11 C -0.073829860 -0.186095840 0.575957340 C12 C 0.053258270 0.144659770 0.639978080 C13 C 0.316915240 0.281116850 0.533875400 C14 C 0.520526360 0.155233050 0.660788280 C15 C 0.222725990 0.298283060 0.640569820 C16 C 0.161812300 0.181723420 0.622240640 C17 C 0.313876150 0.429290010 0.447472560 C18 C 0.229562190 0.108449170 0.582708070 C19 C 0.349294650 0.317261350 0.471623000 C20 C 0.410038250 0.193006380 0.636749220 C21 C 0.208579880 0.621532860 0.461365160 C22 C 0.386822590 0.300968720 0.739843990 C23 C 0.214719280 0.463798800 0.549726470 C24 C 0.249213920 0.354489340 0.573380050 C25 C 0.246441310 0.503214300 0.486306180 C26 C 0.311967080 0.576475260 0.360303970 C27 C 0.663820950 0.257478440 0.855458910 C28 C -0.143933240 -0.121103340 0.613659600 C29 C 0.247104140 0.651811530 0.395084870 N1 N 0.676709810 0.154383280 0.751584590 N2 N 0.033683180 -0.146965550 0.559080680 N3 N 0.344972890 0.468320570 0.385082500 H1 H 0.399565140 0.106754800 0.537310130 H2 H 0.724104750 0.102147140 0.722938730 H3 H 0.240707470 -0.056604380 0.531045150 H4 H 0.082745050 -0.198423500 0.530935580 H5 H -0.001494810 0.198076470 0.670218750 H6 H 0.572525070 0.098880730 0.630391450 H7 H 0.170573220 0.354767680 0.671026830 H8 H 0.401332160 0.260890380 0.441258840 H9 H 0.337894300 0.357127650 0.771821350 H10 H 0.162787670 0.522789410 0.578391810 H11 H 0.393228340 0.415280780 0.357381220 H12 H 0.222385400 0.736802070 0.374116500 H13 H -0.228551280 -0.154514150 0.626175220 H14 H 0.702911520 0.282064110 0.904996860 H15 H -0.098744200 -0.272555220 0.557037680 H16 H 0.810400580 0.153554030 0.829184210 H17 H 0.341386760 0.597422680 0.311007620 O1 O 0.489799790 0.365524360 0.870119950 O2 O 0.149790780 0.687295100 0.494475700 O3 O -0.169296660 0.056636670 0.672810040 #END data_TH1_00159 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 6.9094 _cell_length_b 35.8397 _cell_length_c 10.527 _cell_angle_alpha 90.0 _cell_angle_beta 87.0605 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.047300050 0.124046410 0.949618160 C2 C -0.349466230 -0.001698760 1.192303640 C3 C -0.271681720 0.214597830 1.131137100 C4 C 0.064558650 0.061671920 1.072752010 C5 C -0.037108810 0.031553360 1.130806740 C6 C -0.082883930 0.273628740 1.244832210 C7 C -0.254213270 0.156238810 1.016364310 C8 C -0.390856370 0.244875110 1.191944870 C9 C -0.240682960 0.029924200 1.131386640 C10 C -0.067988230 0.215510010 1.130562370 C11 C -0.032509420 -0.026477950 1.245312900 C12 C -0.341782600 0.058818850 1.073138230 C13 C -0.028103010 0.123500660 0.815728420 C14 C 0.043578120 0.186650290 1.072602590 C15 C -0.328985890 0.121697330 0.949400940 C16 C -0.242797710 0.088236940 1.016435700 C17 C -0.009372330 0.123508620 0.587311680 C18 C -0.038353000 0.089532240 1.016514330 C19 C 0.083401630 0.124142580 0.703510110 C20 C -0.049763460 0.157495420 1.016447880 C21 C -0.312288790 0.121558730 0.463842240 C22 C -0.362867900 0.184431700 1.072974600 C23 C -0.322839930 0.121605150 0.702035150 C24 C -0.232542680 0.122224340 0.815535420 C25 C -0.212838120 0.122236960 0.585788950 C26 C 0.012746500 0.123545380 0.358575350 C27 C -0.279078680 0.274447200 1.248712400 C28 C -0.228020510 -0.029736150 1.249205370 C29 C -0.182150980 0.122324830 0.350444640 N1 N 0.021338690 0.245232080 1.187879730 N2 N 0.061987070 0.003081990 1.188230440 N3 N 0.098502110 0.124131800 0.472763870 H1 H 0.205036990 0.125031920 0.949714560 H2 H 0.167104130 0.245828180 1.187355000 H3 H 0.221675720 0.062665020 1.072830040 H4 H 0.207646720 0.004305800 1.187709400 H5 H -0.498431350 0.056746080 1.075214830 H6 H 0.200699620 0.187620100 1.072675790 H7 H -0.486485280 0.120714660 0.949314020 H8 H 0.240516130 0.125126730 0.703639530 H9 H -0.519883380 0.184552520 1.075029030 H10 H -0.479158230 0.120629530 0.697631480 H11 H 0.244068720 0.125042120 0.474077790 H12 H -0.245639510 0.121890940 0.258658110 H13 H -0.298534690 -0.053463000 1.295099410 H14 H -0.357409920 0.297306490 1.294505830 H15 H 0.060087330 -0.047023550 1.287037070 H16 H 0.002620480 0.295341510 1.286471570 H17 H 0.111717240 0.124128600 0.275401250 O1 O -0.568608090 0.244581730 1.193472010 O2 O -0.489519540 0.120461730 0.460516010 O3 O -0.526945460 -0.003619920 1.193843950 #END data_TH1_00160 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,+z 3 1/4-x,1/4+y,1/4+z 4 1/4+x,1/4-y,1/4+z 5 +x,1/2+y,1/2+z 6 -x,1/2-y,1/2+z 7 1/4-x,3/4+y,3/4+z 8 1/4+x,3/4-y,3/4+z 9 1/2+x,+y,1/2+z 10 1/2-x,-y,1/2+z 11 3/4-x,1/4+y,3/4+z 12 3/4+x,1/4-y,3/4+z 13 1/2+x,1/2+y,+z 14 1/2-x,1/2-y,+z 15 3/4-x,3/4+y,1/4+z 16 3/4+x,3/4-y,1/4+z _cell_length_a 71.3228 _cell_length_b 20.4023 _cell_length_c 6.9039 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.438014060 0.279802310 0.705804040 C2 C 0.500222590 0.152766690 0.316327330 C3 C 0.391755780 0.185799260 0.414466410 C4 C 0.469352250 0.216076910 0.727036070 C5 C 0.484237590 0.185665170 0.627104620 C6 C 0.362492810 0.128216580 0.621041200 C7 C 0.421145120 0.244621860 0.414235850 C8 C 0.376260440 0.154267790 0.304539750 C9 C 0.484598300 0.184684850 0.423292310 C10 C 0.391755510 0.186773060 0.618312390 C11 C 0.513367940 0.126366890 0.635390330 C12 C 0.469872140 0.214519720 0.320195570 C13 C 0.438156980 0.348504350 0.617831000 C14 C 0.406520820 0.216821050 0.721062880 C15 C 0.438348500 0.278658080 0.329037480 C16 C 0.455332290 0.244222060 0.417484850 C17 C 0.438260260 0.466202520 0.615299760 C18 C 0.455141050 0.244864140 0.622189310 C19 C 0.438117130 0.406669490 0.719014990 C20 C 0.420973350 0.245261180 0.618941220 C21 C 0.438594220 0.528778650 0.300507280 C22 C 0.406721740 0.215274560 0.314192560 C23 C 0.438479220 0.406073010 0.312138880 C24 C 0.438338700 0.347921300 0.413123200 C25 C 0.438442220 0.466307530 0.411443040 C26 C 0.438356780 0.584076620 0.616131970 C27 C 0.361639580 0.125575370 0.425213480 C28 C 0.514564200 0.123697590 0.439757460 C29 C 0.438534210 0.587613370 0.420238390 N1 N 0.377008710 0.157724260 0.716594000 N2 N 0.498746840 0.156250940 0.728170770 N3 N 0.438222340 0.525555270 0.712632660 H1 H 0.437873490 0.280279210 0.863743060 H2 H 0.377037010 0.158479230 0.862451150 H3 H 0.469206470 0.216561260 0.884354110 H4 H 0.498459580 0.157007360 0.873997930 H5 H 0.470560750 0.212920890 0.163416870 H6 H 0.406386740 0.217307770 0.878382130 H7 H 0.438488170 0.278177100 0.171337350 H8 H 0.437975820 0.407127330 0.876334180 H9 H 0.406307560 0.213698870 0.157308720 H10 H 0.438619250 0.407819120 0.155219250 H11 H 0.438091830 0.525364520 0.858499910 H12 H 0.438635690 0.634671960 0.348119880 H13 H 0.526312070 0.099689230 0.370630280 H14 H 0.349966840 0.101867510 0.353859100 H15 H 0.523885470 0.105063270 0.729445470 H16 H 0.351765450 0.107182230 0.713075170 H17 H 0.438309980 0.627242070 0.707473900 O1 O 0.376007880 0.152892760 0.126810920 O2 O 0.438747920 0.529900120 0.122751060 O3 O 0.500788360 0.151376180 0.138676580 #END data_TH1_00161 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 12.895 _cell_length_b 18.3578 _cell_length_c 11.3754 _cell_angle_alpha 90.0 _cell_angle_beta 112.6972 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.209101370 0.879681560 0.406601880 C2 C 0.424131190 0.604010080 0.393737440 C3 C -0.113433650 0.802043180 0.385250330 C4 C 0.379865830 0.793373590 0.504602430 C5 C 0.429383920 0.725777300 0.498295080 C6 C -0.205252640 0.848481090 0.557716730 C7 C 0.038277640 0.806059400 0.310649370 C8 C -0.225016590 0.773033290 0.372206820 C9 C 0.372750230 0.675458670 0.401361600 C10 C -0.054912570 0.851868570 0.482248940 C11 C 0.584830540 0.642745240 0.583952930 C12 C 0.265764810 0.693508270 0.310557570 C13 C 0.183045410 0.910329880 0.273361760 C14 C 0.050839690 0.879032360 0.493712230 C15 C 0.102662240 0.787626400 0.226490670 C16 C 0.217303360 0.759455270 0.316567580 C17 C 0.180227340 0.998713690 0.116530210 C18 C 0.275083670 0.809499160 0.414397400 C19 C 0.210598490 0.978800390 0.245237120 C20 C 0.096159570 0.856074630 0.408485440 C21 C 0.090161270 0.969839900 -0.117951870 C22 C -0.064931690 0.779607270 0.299603160 C23 C 0.095643710 0.879871410 0.049887160 C24 C 0.125213330 0.860342980 0.175451220 C25 C 0.122625540 0.949452490 0.018120290 C26 C 0.178336110 1.088050000 -0.038913010 C27 C -0.265879570 0.800499240 0.466693420 C28 C 0.534936120 0.591966430 0.493289890 C29 C 0.122921050 1.043311560 -0.138021460 N1 N -0.102854710 0.873845950 0.566396090 N2 N 0.534646900 0.707855980 0.587539630 N3 N 0.206657860 1.067153590 0.084978650 H1 H 0.253718220 0.918269150 0.482107360 H2 H -0.060834150 0.909502140 0.635727410 H3 H 0.424277100 0.831824470 0.579798070 H4 H 0.575014940 0.743940670 0.656819280 H5 H 0.224360960 0.653595650 0.237156280 H6 H 0.095312210 0.917469200 0.568906610 H7 H 0.058109410 0.749094470 0.151105670 H8 H 0.255033970 1.017225300 0.320468870 H9 H -0.112110810 0.741205660 0.225997230 H10 H 0.051267080 0.843213600 -0.028066180 H11 H 0.247875140 1.102314730 0.155547530 H12 H 0.101686100 1.061443740 -0.235004420 H13 H 0.576814830 0.540958450 0.493017590 H14 H -0.346647150 0.781438220 0.462330850 H15 H 0.667105540 0.634775550 0.658646660 H16 H -0.234230470 0.869487790 0.628704160 H17 H 0.203361320 1.142800440 -0.051951010 O1 O -0.277344910 0.729541430 0.288303070 O2 O 0.039885570 0.927672600 -0.205124330 O3 O 0.376088420 0.559398270 0.309983290 #END data_TH1_00162 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,1/2+y,1/2-z 4 1/2-x,-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,1/2-y,1/2+z 8 1/2+x,+y,1/2-z _cell_length_a 22.4212 _cell_length_b 11.0786 _cell_length_c 22.7692 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.641697900 0.632052880 0.818682750 C2 C 0.876695770 0.514139910 0.729044000 C3 C 0.688688260 0.748981800 0.993372930 C4 C 0.721507150 0.654413930 0.737175000 C5 C 0.778936750 0.623674370 0.716852790 C6 C 0.648188690 0.968085150 1.038453310 C7 C 0.692134750 0.605890110 0.913409010 C8 C 0.706634650 0.783547680 1.053953660 C9 C 0.816051210 0.547192550 0.750028880 C10 C 0.652069740 0.824682840 0.959252330 C11 C 0.855185120 0.640218020 0.643004550 C12 C 0.795064220 0.501662630 0.803897900 C13 C 0.614006540 0.507868600 0.829019280 C14 C 0.635320300 0.790988520 0.901859400 C15 C 0.709426260 0.490527230 0.880839260 C16 C 0.739026780 0.531571500 0.823802600 C17 C 0.540199790 0.351397790 0.822333750 C18 C 0.702202620 0.608459380 0.790055440 C19 C 0.559314830 0.469430630 0.808834280 C20 C 0.655339030 0.682738680 0.879611170 C21 C 0.556704520 0.149209110 0.870432220 C22 C 0.708435360 0.638921590 0.969417850 C23 C 0.632052990 0.315749530 0.875918550 C24 C 0.650780860 0.430922750 0.862788340 C25 C 0.576389200 0.273865010 0.855919980 C26 C 0.465678470 0.195980120 0.815093530 C27 C 0.683266300 0.899511370 1.073554950 C28 C 0.893076440 0.567194390 0.672734610 C29 C 0.498285990 0.116937150 0.847161440 N1 N 0.632707560 0.932940330 0.982944510 N2 N 0.799716960 0.668365140 0.663863880 N3 N 0.485440230 0.309934230 0.802718290 H1 H 0.613307640 0.691384360 0.792628170 H2 H 0.606508630 0.986966220 0.958452660 H3 H 0.693214680 0.713512620 0.711237320 H4 H 0.773086610 0.723080010 0.640199300 H5 H 0.824715550 0.443030110 0.828395700 H6 H 0.607042270 0.850058500 0.875890880 H7 H 0.737775660 0.431293340 0.906856480 H8 H 0.531045090 0.528554810 0.782886290 H9 H 0.736567650 0.582672770 0.996805590 H10 H 0.658857280 0.253871330 0.901675020 H11 H 0.459617970 0.365565100 0.778693560 H12 H 0.481417950 0.027388100 0.856214220 H13 H 0.936685070 0.546621680 0.655068350 H14 H 0.694734000 0.929816500 1.117274110 H15 H 0.866564230 0.680442610 0.601117810 H16 H 0.630414980 1.054465190 1.052249710 H17 H 0.422196640 0.173630500 0.797443030 O1 O 0.738544880 0.718802070 1.084391980 O2 O 0.587602600 0.080255390 0.899671390 O3 O 0.909732120 0.447623250 0.757337700 #END data_TH1_00163 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 +x,-y,1/2+z _cell_length_a 6.9024 _cell_length_b 10.4569 _cell_length_c 18.1001 _cell_angle_alpha 90.0 _cell_angle_beta 77.8262 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.378015230 0.934068270 0.812048240 C2 C -0.014286390 1.425639970 0.818621980 C3 C 0.164276590 0.753534750 0.630300720 C4 C 0.399752100 1.181334440 0.811570920 C5 C 0.299087620 1.298975730 0.813255190 C6 C 0.422805680 0.637297080 0.509908490 C7 C 0.113389620 0.869204210 0.748332510 C8 C 0.080246040 0.693108470 0.569607500 C9 C 0.093468920 1.302160850 0.816812150 C10 C 0.369620700 0.752481680 0.627465730 C11 C 0.307761820 1.528888180 0.812962990 C12 C -0.010692990 1.186120310 0.818664340 C13 C 0.259579450 0.867615660 0.882402160 C14 C 0.447675460 0.810060010 0.685338800 C15 C -0.002090440 0.937341360 0.818616590 C16 C 0.087310820 1.071213020 0.817021660 C17 C 0.206375660 0.752865870 0.999878510 C18 C 0.293828950 1.069358500 0.813453980 C19 C 0.336763070 0.810322860 0.938362160 C20 C 0.319893040 0.867467070 0.744801420 C21 C -0.138545240 0.693652140 1.068750910 C22 C 0.037471180 0.812954270 0.691798300 C23 C -0.073994370 0.813236430 0.946093860 C24 C 0.053040800 0.869356280 0.886009470 C25 C 0.000400340 0.753933100 1.004155690 C26 C 0.156497210 0.637902190 1.117453660 C27 C 0.227008710 0.634947120 0.509206930 C28 C 0.110403280 1.538652470 0.816375160 C29 C -0.042910400 0.635575310 1.124990840 N1 N 0.494042640 0.693937460 0.566873330 N2 N 0.401206520 1.413325820 0.811421080 N3 N 0.279160160 0.694422210 1.057097060 H1 H 0.537355500 0.932696590 0.809291280 H2 H 0.640922140 0.693295040 0.564960410 H3 H 0.558466870 1.179925080 0.808822450 H4 H 0.548327720 1.410820870 0.808871860 H5 H -0.168853450 1.191823080 0.821390740 H6 H 0.606380310 0.808717340 0.682616360 H7 H -0.161187050 0.938711640 0.821363210 H8 H 0.495486500 0.808965870 0.935596300 H9 H -0.119852790 0.812130660 0.692319160 H10 H -0.233260120 0.812425500 0.951044670 H11 H 0.426593300 0.693770070 1.053920830 H12 H -0.136009420 0.590084260 1.173409490 H13 H 0.040791980 1.631499810 0.817515990 H14 H 0.175250380 0.589378020 0.463317380 H15 H 0.402767690 1.611750880 0.811263610 H16 H 0.534006570 0.594605260 0.465544470 H17 H 0.230195660 0.595274690 1.158644450 O1 O -0.098344680 0.693051300 0.571044120 O2 O -0.318586950 0.693543990 1.073496140 O3 O -0.193498500 1.430424060 0.821696920 #END data_TH1_00164 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 10.4406 _cell_length_b 6.9086 _cell_length_c 41.0915 _cell_angle_alpha 90.0 _cell_angle_beta 120.5903 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.817425020 0.964300330 0.125168380 C2 C 1.307685420 1.374976480 0.249004720 C3 C 0.808893290 1.250140850 0.030748420 C4 C 1.068575120 0.953972260 0.188497010 C5 C 1.185767810 1.058969720 0.218099470 C6 C 0.808269450 1.040411270 -0.027284640 C7 C 0.812065090 1.253711360 0.089931800 C8 C 0.805852230 1.358214990 -0.000933450 C9 C 1.184726220 1.262696470 0.217941740 C10 C 0.811398210 1.046463580 0.031632880 C11 C 1.419098290 1.060810720 0.276916780 C12 C 1.064909170 1.360572880 0.187778300 C13 C 0.681731660 1.048232580 0.125004890 C14 C 0.814248730 0.945476010 0.061813420 C15 C 0.812856110 1.340793770 0.124206110 C16 C 0.950436390 1.258335000 0.158861500 C17 C 0.451902860 1.043972390 0.125083540 C18 C 0.952840550 1.053775560 0.159365080 C19 C 0.570003570 0.943784590 0.125305780 C20 C 0.814552860 1.049155630 0.090474600 C21 C 0.324051190 1.354871950 0.124325500 C22 C 0.809278120 1.352032600 0.060451570 C23 C 0.563823120 1.350328970 0.124267810 C24 C 0.679173770 1.252789740 0.124482080 C25 C 0.448018660 1.247639640 0.124564210 C26 C 0.221775560 1.036340720 0.125163010 C27 C 0.805765820 1.235979760 -0.029853070 C28 C 1.424897940 1.256656570 0.278480610 C29 C 0.211333730 1.231853970 0.124665690 N1 N 0.811017640 0.946587470 0.002362380 N2 N 1.303845810 0.963047550 0.247816430 N3 N 0.337776480 0.943302950 0.125370370 H1 H 0.819344100 0.806475880 0.125570970 H2 H 0.812810850 0.800854200 0.003052640 H3 H 1.070445260 0.796766460 0.188886420 H4 H 1.304366100 0.817271720 0.247870400 H5 H 1.067413880 1.517429010 0.188486600 H6 H 0.816161340 0.788271580 0.062226410 H7 H 0.810946580 1.498379630 0.123802760 H8 H 0.571943600 0.786580220 0.125704230 H9 H 0.807299270 1.508739330 0.058936350 H10 H 0.557576190 1.507006360 0.123866300 H11 H 0.340780660 0.797577870 0.125741470 H12 H 0.118146150 1.301192370 0.124509380 H13 H 1.517613140 1.329793140 0.301885940 H14 H 0.803634760 1.305948650 -0.053669490 H15 H 1.505105270 0.970506280 0.298548480 H16 H 0.808247710 0.947234470 -0.048487870 H17 H 0.139142310 0.942590520 0.125422180 O1 O 0.803680090 1.535769170 -0.002213650 O2 O 0.318630070 1.532402230 0.123861620 O3 O 1.308837000 1.552641370 0.249374490 #END data_TH1_00165 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,+z 3 1/4-x,1/4+y,1/4+z 4 1/4+x,1/4-y,1/4+z 5 +x,1/2+y,1/2+z 6 -x,1/2-y,1/2+z 7 1/4-x,3/4+y,3/4+z 8 1/4+x,3/4-y,3/4+z 9 1/2+x,+y,1/2+z 10 1/2-x,-y,1/2+z 11 3/4-x,1/4+y,3/4+z 12 3/4+x,1/4-y,3/4+z 13 1/2+x,1/2+y,+z 14 1/2-x,1/2-y,+z 15 3/4-x,3/4+y,1/4+z 16 3/4+x,3/4-y,1/4+z _cell_length_a 61.2893 _cell_length_b 24.8532 _cell_length_c 6.9038 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.557863170 0.359765090 0.590921270 C2 C 0.577856490 0.559060210 0.990202850 C3 C 0.497095100 0.319078420 0.870108510 C4 C 0.568497390 0.460518660 0.574684670 C5 C 0.573262540 0.508198730 0.676960330 C6 C 0.459994830 0.293173340 0.655983380 C7 C 0.535065120 0.345011260 0.877993970 C8 C 0.476700940 0.305445060 0.975961250 C9 C 0.572858760 0.509019950 0.880777650 C10 C 0.497792530 0.318995850 0.666333170 C11 C 0.583106550 0.601863100 0.673313940 C12 C 0.567622020 0.461519010 0.981503080 C13 C 0.574025300 0.320159300 0.680627780 C14 C 0.517221750 0.331980980 0.567464290 C15 C 0.557002570 0.360219680 0.967643940 C16 C 0.562965880 0.414946840 0.881923820 C17 C 0.601937620 0.252368670 0.686132600 C18 C 0.563430470 0.414668640 0.677241710 C19 C 0.587979710 0.286714130 0.580917420 C20 C 0.535545000 0.344774300 0.673314970 C21 C 0.616287490 0.216156620 1.002493550 C22 C 0.516087720 0.332324780 0.974245740 C23 C 0.587202250 0.286837650 0.987762380 C24 C 0.573566880 0.320384010 0.885312700 C25 C 0.601644060 0.252198380 0.889983940 C26 C 0.629893730 0.184470560 0.688277720 C27 C 0.458222750 0.292498050 0.851520980 C28 C 0.583006120 0.605382760 0.869086980 C29 C 0.630426260 0.182327240 0.884252870 N1 N 0.479075600 0.305945140 0.564244540 N2 N 0.578416530 0.555009710 0.578229990 N3 N 0.616165630 0.218232240 0.590302660 H1 H 0.558222960 0.359575330 0.433000500 H2 H 0.479611710 0.305910570 0.418445370 H3 H 0.568853260 0.460312520 0.417383820 H4 H 0.578694570 0.554330870 0.432394480 H5 H 0.567448220 0.463476920 1.138350890 H6 H 0.517587760 0.331797330 0.410164770 H7 H 0.556641650 0.360410550 1.125325590 H8 H 0.588332980 0.286532430 0.423615720 H9 H 0.515016340 0.332020820 1.130967350 H10 H 0.587370060 0.285744450 1.144719630 H11 H 0.616348100 0.218420260 0.444436280 H12 H 0.641472520 0.155177940 0.957556790 H13 H 0.586787660 0.643039880 0.940066330 H14 H 0.442896600 0.282228960 0.919810170 H15 H 0.586894580 0.635834060 0.580957160 H16 H 0.446449450 0.283672280 0.561187120 H17 H 0.640272700 0.159653430 0.598029480 O1 O 0.475761530 0.305305550 1.153562150 O2 O 0.616271000 0.215403030 1.180269880 O3 O 0.577583540 0.560598150 1.167897350 #END data_TH1_00166 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,1/2+y,1/2-z 4 1/2-x,-y,1/2+z _cell_length_a 10.5223 _cell_length_b 35.634 _cell_length_c 6.9082 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.307795980 0.876086390 0.575383620 C2 C 0.790991900 0.876145900 0.171543720 C3 C 0.124988950 0.783084060 0.288561680 C4 C 0.553762980 0.876153040 0.589211850 C5 C 0.669309620 0.876163120 0.485848560 C6 C 0.012567860 0.725008220 0.497739960 C7 C 0.239611330 0.841808590 0.285581890 C8 C 0.063635310 0.751914950 0.180156210 C9 C 0.669739260 0.876132770 0.282109100 C10 C 0.126676290 0.783474570 0.492275390 C11 C 0.897860470 0.876199290 0.487259240 C12 C 0.553058580 0.876088350 0.182563710 C13 C 0.240412030 0.910250230 0.489879350 C14 C 0.185111470 0.813177100 0.593578050 C15 C 0.305992060 0.876025580 0.198829810 C16 C 0.440193010 0.876076900 0.283205320 C17 C 0.126062230 0.968569860 0.491479680 C18 C 0.441097390 0.876110420 0.487796480 C19 C 0.184696060 0.938933870 0.593036320 C20 C 0.240632280 0.841860370 0.490170660 C21 C 0.062840930 0.999997520 0.179094230 C22 C 0.182528800 0.812796140 0.186952830 C23 C 0.182129240 0.939185260 0.186412330 C24 C 0.239394310 0.910236320 0.285288510 C25 C 0.124385100 0.968896140 0.287763430 C26 C 0.011544650 1.026968230 0.496448030 C27 C 0.007615580 0.722928930 0.302119250 C28 C 0.904936890 0.876172310 0.291495970 C29 C 0.006593300 1.028983740 0.300810040 N1 N 0.069977150 0.754195270 0.591872700 N2 N 0.784283450 0.876197810 0.583415420 N3 N 0.069148060 0.997844560 0.590830230 H1 H 0.308552570 0.876110130 0.733233410 H2 H 0.071294570 0.754532200 0.737632610 H3 H 0.554473820 0.876175510 0.746442300 H4 H 0.783751500 0.876217310 0.729197190 H5 H 0.556620920 0.876061710 0.025743850 H6 H 0.185888500 0.813212530 0.750807860 H7 H 0.305237300 0.875998820 0.041218700 H8 H 0.185458990 0.938947710 0.750266250 H9 H 0.179610850 0.811669150 0.030209640 H10 H 0.179212050 0.940260040 0.029659500 H11 H 0.070459190 0.997553610 0.736592970 H12 H -0.039695050 1.052393710 0.230391680 H13 H 0.996261820 0.876172620 0.219652090 H14 H -0.038498160 0.699466190 0.231903030 H15 H 0.981454540 0.876224210 0.578761450 H16 H -0.028505670 0.703748120 0.590717650 H17 H -0.029693720 1.048230250 0.589243680 O1 O 0.061197740 0.751059440 0.002565640 O2 O 0.060343840 1.000786420 0.001497590 O3 O 0.793361390 0.876107750 -0.006103640 #END data_TH1_00167 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 34.9134 _cell_length_b 15.4446 _cell_length_c 30.751 _cell_angle_alpha 90.0 _cell_angle_beta 9.6451 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.644289420 0.750591520 0.270923830 C2 C 0.688835840 0.626085430 0.043339060 C3 C 0.077205590 0.598591830 0.952726770 C4 C 0.883491740 0.687510750 -0.060214410 C5 C 0.887436230 0.657721910 -0.107965640 C6 C 0.107796290 0.503619010 0.995349350 C7 C 0.252900590 0.694591830 0.703841870 C8 C -0.125044240 0.547660230 1.193386130 C9 C 0.686763180 0.657341970 0.091395100 C10 C 0.280245030 0.599197020 0.750021940 C11 C 1.098382880 0.599041150 -0.404390770 C12 C 0.481526940 0.687145190 0.339717310 C13 C 0.540948750 0.840824830 0.381340440 C14 C 0.470974090 0.647738310 0.522690960 C15 C 0.271015520 0.750547140 0.642746260 C16 C 0.477352950 0.716239070 0.386680570 C17 C 0.510760100 0.994832100 0.424199880 C18 C 0.680093220 0.716283660 0.184756990 C19 C 0.627590340 0.916538770 0.301320900 C20 C 0.455768230 0.694645460 0.501737900 C21 C 0.183944990 1.077921150 0.756646610 C22 C 0.066913940 0.647179900 0.925583790 C23 C 0.224338070 0.917327410 0.703073570 C24 C 0.338129470 0.840851280 0.583375290 C25 C 0.308625410 0.995755800 0.625626160 C26 C 0.483839430 1.149054070 0.463832730 C27 C -0.092366200 0.500253090 1.197316140 C28 C 0.911677120 0.596967570 -0.221438950 C29 C 0.288790190 1.154436930 0.658572400 N1 N 0.289864690 0.551315460 0.777287640 N2 N 1.089143430 0.628334730 -0.352126860 N3 N 0.593287920 1.072113150 0.348415320 H1 H 0.800762460 0.750606260 0.115060000 H2 H 0.435315110 0.551843070 0.632005780 H3 H 1.039310120 0.687533920 -0.215409350 H4 H 1.232522500 0.628659600 -0.494481820 H5 H 0.330025600 0.686014870 0.489001740 H6 H 0.626868780 0.647772160 0.367388230 H7 H 0.114775900 0.750525690 0.798378910 H8 H 0.783445170 0.916530150 0.146074450 H9 H -0.091830510 0.645364690 1.085103040 H10 H 0.068342870 0.920216340 0.858706830 H11 H 0.737948850 1.071300810 0.204249370 H12 H 0.206201720 1.216284920 0.745984780 H13 H 0.924505760 0.573416820 -0.268830840 H14 H -0.233311120 0.461907290 1.367212920 H15 H 1.265328490 0.577694630 -0.602085450 H16 H 0.135253600 0.468847510 0.994757270 H17 H 0.564232160 1.205178350 0.388419160 O1 O -0.303578290 0.546280650 1.372255780 O2 O 0.007410280 1.080070320 0.932690410 O3 O 0.515676220 0.625216290 0.214614480 #END data_TH1_00168 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 6.904 _cell_length_b 35.553 _cell_length_c 10.8675 _cell_angle_alpha 90.0 _cell_angle_beta 110.7125 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.990368420 0.375796230 0.443702460 C2 C 0.463694110 0.501815600 0.195488650 C3 C 0.583445110 0.283929360 0.258621110 C4 C 0.940952020 0.438693480 0.316012260 C5 C 0.808232050 0.468865720 0.256689180 C6 C 0.715794230 0.224758320 0.139580430 C7 C 0.657165490 0.342796010 0.377122740 C8 C 0.434854700 0.253189590 0.196718710 C9 C 0.605053780 0.470139930 0.257719700 C10 C 0.786704100 0.283378060 0.257582760 C11 C 0.750870460 0.527362670 0.138037760 C12 C 0.535818580 0.440834930 0.318868160 C13 C 0.984295380 0.376219490 0.582855180 C14 C 0.926316200 0.312674960 0.316602160 C15 C 0.615512020 0.377484040 0.446942620 C16 C 0.665133950 0.411363840 0.376812020 C17 C 1.120788440 0.376261350 0.819069670 C18 C 0.868823190 0.410427680 0.375092350 C19 C 1.153296990 0.375781840 0.698084620 C20 C 0.860855380 0.341898860 0.375397850 C21 C 0.882623880 0.377688030 0.949262700 C22 C 0.521117150 0.314176660 0.319474980 C23 C 0.749238620 0.377605430 0.702866330 C24 C 0.780671070 0.377136510 0.584693170 C25 C 0.918820520 0.377175550 0.822275860 C26 C 1.260823060 0.376280340 1.055587740 C27 C 0.518385910 0.223578410 0.137141790 C28 C 0.553935020 0.530293330 0.135572240 C29 C 1.070802180 0.377158970 1.065563180 N1 N 0.847593890 0.253575090 0.197617410 N2 N 0.875917540 0.497740500 0.196411110 N3 N 1.287374480 0.375836200 0.936738770 H1 H 1.147503380 0.375087940 0.442338680 H2 H 0.993104110 0.253237720 0.196991640 H3 H 1.097479310 0.437976410 0.314672470 H4 H 1.021351560 0.496770190 0.195783720 H5 H 0.378592860 0.442641040 0.317972270 H6 H 1.082849280 0.311981350 0.315267310 H7 H 0.458608950 0.378189910 0.448294700 H8 H 1.309794780 0.375073770 0.696691650 H9 H 0.363646130 0.313770910 0.318609680 H10 H 0.595739390 0.378306630 0.708675900 H11 H 1.431753690 0.375181610 0.934212620 H12 H 1.054884010 0.377488030 1.161052250 H13 H 0.458839450 0.554079780 0.088596590 H14 H 0.417861430 0.200391010 0.090432480 H15 H 0.820572920 0.548237460 0.094074620 H16 H 0.780567340 0.203023070 0.095852190 H17 H 1.402352580 0.375877180 1.140862830 O1 O 0.256977930 0.253163940 0.196564580 O2 O 0.707730040 0.378473720 0.954124960 O3 O 0.286001410 0.503431240 0.195315260 #END data_TH1_00169 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 17.9977 _cell_length_b 6.91 _cell_length_c 28.1214 _cell_angle_alpha 90.0 _cell_angle_beta 49.0207 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.208638020 0.241212420 0.284405100 C2 C -0.126284690 -0.136282190 0.336997920 C3 C 0.444989900 -0.060636910 0.114572470 C4 C 0.042163520 0.268248330 0.309912710 C5 C -0.038047020 0.171191100 0.322523410 C6 C 0.598594030 0.138887230 0.006355920 C7 C 0.292889580 -0.053999060 0.222837280 C8 C 0.524033350 -0.174071910 0.057719280 C9 C -0.042071060 -0.032336400 0.323747630 C10 C 0.447122960 0.142999820 0.114158780 C11 C -0.192913080 0.184883460 0.346251640 C12 C 0.035195290 -0.138060920 0.312187600 C13 C 0.209433160 0.154177850 0.334006150 C14 C 0.371783050 0.249095520 0.168345690 C15 C 0.202966890 -0.135089520 0.286390840 C16 C 0.113540740 -0.043578830 0.299868820 C17 C 0.213062310 0.153064210 0.417857810 C18 C 0.116672720 0.160871420 0.298782860 C19 C 0.212757190 0.255932420 0.374683970 C20 C 0.295919420 0.150456160 0.221793360 C21 C 0.210303380 -0.160576600 0.464768970 C22 C 0.366488420 -0.157310400 0.169906830 C23 C 0.206650820 -0.150434200 0.377284500 C24 C 0.206353120 -0.050277040 0.335112560 C25 C 0.210014310 -0.050532330 0.419448890 C26 C 0.216767780 0.155311040 0.501800950 C27 C 0.600962000 -0.056938890 0.003611100 C28 C -0.201297030 -0.010317970 0.348121850 C29 C 0.213947860 -0.040291320 0.505776280 N1 N 0.524469410 0.237734270 0.059633870 N2 N -0.114181250 0.274846670 0.333902570 N3 N 0.216378980 0.250986310 0.459404450 H1 H 0.211017290 0.398956570 0.283569850 H2 H 0.525848180 0.383448380 0.059443680 H3 H 0.044563960 0.425371170 0.309074350 H4 H -0.111147010 0.420464570 0.332999710 H5 H 0.029912620 -0.294544180 0.313459290 H6 H 0.374122180 0.406222040 0.167535490 H7 H 0.200594620 -0.292595240 0.287219870 H8 H 0.215133230 0.413057020 0.373836880 H9 H 0.366991480 -0.314130010 0.168700950 H10 H 0.204364200 -0.307133830 0.379692050 H11 H 0.218557420 0.396665970 0.458183150 H12 H 0.214351720 -0.111753420 0.539823700 H13 H -0.264501210 -0.077187380 0.358017000 H14 H 0.660625400 -0.130947980 -0.039246880 H15 H -0.247886990 0.280793330 0.354400510 H16 H 0.655073370 0.228319780 -0.033350020 H17 H 0.219492250 0.247055180 0.531861630 O1 O 0.523481160 -0.351677620 0.057134510 O2 O 0.207708430 -0.338094800 0.466876670 O3 O -0.131130150 -0.313638240 0.338252850 #END data_TH1_00170 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,1/2+z 3 1/2-x,1/2+y,1/2+z 4 1/2+x,1/2-y,+z _cell_length_a 20.4767 _cell_length_b 6.9057 _cell_length_c 17.9559 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.532451750 0.738023040 0.115821170 C2 C 0.280253140 1.120184790 0.115826510 C3 C 0.623641390 1.033410500 0.300205960 C4 C 0.406248830 0.713174010 0.115818750 C5 C 0.345873190 0.811352970 0.115826200 C6 C 0.683547140 0.829528860 0.415465590 C7 C 0.564649810 1.031005820 0.183723070 C8 C 0.654125870 1.144689730 0.361997470 C9 C 0.343631120 1.015059900 0.115824400 C10 C 0.624795280 0.829632920 0.299494060 C11 C 0.228492850 0.799701200 0.115871590 C12 C 0.402576120 1.119827220 0.115822540 C13 C 0.566164510 0.826396660 0.047961520 C14 C 0.595741540 0.725593000 0.240609340 C15 C 0.529642390 1.114633160 0.115825880 C16 C 0.461547640 1.024249620 0.115818350 C17 C 0.624829670 0.829673800 -0.067833390 C18 C 0.463112930 0.819631270 0.115814800 C19 C 0.595763970 0.725621790 -0.008958920 C20 C 0.566155180 0.826384550 0.183683350 C21 C 0.654157290 1.144738720 -0.130330190 C22 C 0.593034270 1.132308810 0.241239820 C23 C 0.593047650 1.132332990 -0.009583360 C24 C 0.564657380 1.031019700 0.047926090 C25 C 0.623669430 1.033450410 -0.068543990 C26 C 0.683614320 0.829590320 -0.183783560 C27 C 0.684153040 1.025367390 0.419529710 C28 C 0.222915820 0.995134610 0.115868940 C29 C 0.684213530 1.025428790 -0.187845720 N1 N 0.654949960 0.732706520 0.357601150 N2 N 0.287785290 0.708640570 0.115845910 N3 N 0.655005940 0.732756300 -0.125928570 H1 H 0.533629230 0.580149630 0.115822680 H2 H 0.655718960 0.586895750 0.356977690 H3 H 0.407443680 0.555921960 0.115822580 H4 H 0.289504900 0.562892150 0.115851460 H5 H 0.399190450 1.276477260 0.115829320 H6 H 0.596902350 0.568338570 0.240587470 H7 H 0.528466340 1.272267820 0.115830460 H8 H 0.596932050 0.568367980 -0.008937980 H9 H 0.592979580 1.289177190 0.243427000 H10 H 0.592989210 1.289201680 -0.011765670 H11 H 0.655779120 0.586945640 -0.125305970 H12 H 0.707256160 1.097817690 -0.234348630 H13 H 0.175294310 1.062881630 0.115893030 H14 H 0.707177140 1.097744450 0.466047160 H15 H 0.186462890 0.704459180 0.115892800 H16 H 0.705598260 0.738487590 0.457664290 H17 H 0.705685560 0.738558740 -0.225971390 O1 O 0.653617190 1.322381450 0.363639740 O2 O 0.653676690 1.322432230 -0.131951290 O3 O 0.277273560 1.297714460 0.115849160 #END data_TH1_00171 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 -x,-y,-z 4 +x,-y,1/2+z _cell_length_a 10.4526 _cell_length_b 6.9052 _cell_length_c 41.2454 _cell_angle_alpha 90.0 _cell_angle_beta 120.25 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.185615280 0.526543540 0.124534520 C2 C 0.672359110 0.140095390 0.121631270 C3 C 0.189560330 0.219327930 0.216103170 C4 C 0.432392640 0.549175350 0.124259090 C5 C 0.548824590 0.449972030 0.123530630 C6 C 0.192131490 0.415735940 0.275474060 C7 C 0.187032730 0.229242590 0.157245440 C8 C 0.190846680 0.104087620 0.246722540 C9 C 0.550173720 0.246294470 0.122410100 C10 C 0.189615460 0.423109400 0.216861020 C11 C 0.778228140 0.459561950 0.123235850 C12 C 0.433525390 0.142594270 0.122028540 C13 C 0.049883840 0.443766860 0.089976600 C14 C 0.188366290 0.530924680 0.187671080 C15 C 0.185509690 0.150010490 0.122471310 C16 C 0.319799640 0.239172270 0.122739880 C17 C -0.181756970 0.450010620 0.031816580 C18 C 0.319780020 0.443749500 0.123860480 C19 C -0.063948400 0.549200760 0.061948860 C20 C 0.187093590 0.433824340 0.158347670 C21 C -0.306873740 0.140148760 -0.001291850 C22 C 0.188246540 0.124251950 0.185759030 C23 C -0.065318900 0.142624530 0.059404630 C24 C 0.049750380 0.239188820 0.088836520 C25 C -0.183237620 0.246334310 0.030342130 C26 C -0.413738090 0.459627340 -0.026402900 C27 C 0.192146840 0.219675750 0.276453980 C28 C 0.786210850 0.264096790 0.122149250 C29 C -0.421923960 0.264163130 -0.029516670 N1 N 0.190914970 0.516269220 0.246760170 N2 N 0.663786950 0.551631690 0.123912750 N3 N -0.297960220 0.551684710 0.003177870 H1 H 0.185663460 0.684384380 0.125401170 H2 H 0.190949750 0.662090150 0.247244790 H3 H 0.432400040 0.706395170 0.125123570 H4 H 0.662600580 0.697360810 0.124716980 H5 H 0.437815230 -0.014062880 0.121165580 H6 H 0.188414180 0.688148170 0.188522510 H7 H 0.185468400 -0.007592100 0.121609040 H8 H -0.063871440 0.706420630 0.062821890 H9 H 0.188233440 -0.032725080 0.186004090 H10 H -0.069741500 -0.014032390 0.057448520 H11 H -0.296674050 0.697414220 0.004290220 H12 H -0.514996550 0.195612640 -0.053263350 H13 H 0.878209390 0.195537230 0.121636780 H14 H 0.193138140 0.144314250 0.299567120 H15 H 0.861727980 0.554034720 0.123630100 H16 H 0.193085090 0.504037540 0.297300760 H17 H -0.498124170 0.554108900 -0.047086620 O1 O 0.190859800 -0.073673750 0.246577920 O2 O -0.310214200 -0.037374540 -0.003080360 O3 O 0.675561890 -0.037428410 0.120663600 #END data_TH1_00172 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 20.1179 _cell_length_b 6.9058 _cell_length_c 41.2537 _cell_angle_alpha 90.0 _cell_angle_beta 119.1147 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.346346540 0.492123410 0.624573490 C2 C 0.103067540 0.905308000 0.501764150 C3 C 0.347171740 0.793816670 0.716332940 C4 C 0.219868190 0.483150660 0.562384710 C5 C 0.161771450 0.588746090 0.533008700 C6 C 0.342058700 0.594146610 0.773803720 C7 C 0.349311690 0.787301400 0.658308470 C8 C 0.347642860 0.907198510 0.747088260 C9 C 0.164005010 0.792401750 0.532595380 C10 C 0.344224880 0.590156460 0.716032950 C11 C 0.044361420 0.591846740 0.475218100 C12 C 0.225124440 0.889601490 0.561956610 C13 C 0.417497840 0.569413150 0.624576050 C14 C 0.343816600 0.484109990 0.686729600 C15 C 0.351804590 0.868471930 0.624468650 C16 C 0.281875430 0.786779690 0.590651280 C17 C 0.536808240 0.553874840 0.624640440 C18 C 0.278949330 0.582298490 0.590727150 C19 C 0.474659970 0.459460800 0.624635590 C20 C 0.346344710 0.582821220 0.658345830 C21 C 0.605746880 0.858566450 0.624587970 C22 C 0.349709130 0.890564130 0.686932770 C23 C 0.481201170 0.865787390 0.624521990 C24 C 0.420502530 0.773887880 0.624519120 C25 C 0.540494400 0.757394250 0.624583330 C26 C 0.656245490 0.534951060 0.624713610 C27 C 0.344830220 0.789991350 0.775777000 C28 C 0.043086020 0.787660780 0.473135390 C29 C 0.663270020 0.729993110 0.624661380 N1 N 0.341729590 0.495349540 0.745003400 N2 N 0.101543010 0.493492150 0.504080650 N3 N 0.595246370 0.447585040 0.624704570 H1 H 0.344056530 0.334360020 0.624618210 H2 H 0.339624240 0.349618580 0.744732470 H3 H 0.217607910 0.326005680 0.562440650 H4 H 0.100057900 0.347766340 0.504434250 H5 H 0.225179790 1.046421400 0.560823170 H6 H 0.341535790 0.326964350 0.686762400 H7 H 0.354087610 1.025997370 0.624425350 H8 H 0.472363990 0.302319110 0.624682620 H9 H 0.351950220 1.047399630 0.687981820 H10 H 0.485728960 1.022191660 0.624481850 H11 H 0.592492040 0.301976850 0.624745780 H12 H 0.712228250 0.794774680 0.624673650 H13 H -0.002960220 0.861275170 0.449936650 H14 H 0.345009650 0.863960470 0.798928270 H15 H 0.000319900 0.502036160 0.454217790 H16 H 0.339945200 0.504659170 0.794847570 H17 H 0.698386570 0.437127370 0.624767790 O1 O 0.350173470 1.084826470 0.747848870 O2 O 0.610016180 1.035870010 0.624550320 O3 O 0.103977930 1.082924050 0.500905260 #END data_TH1_00173 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 6.9091 _cell_length_b 15.4572 _cell_length_c 27.1061 _cell_angle_alpha 90.0 _cell_angle_beta 103.2346 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.868291580 0.749298650 0.414877600 C2 C 1.388984430 0.949619290 0.571894690 C3 C 1.177787650 0.504874260 0.434549340 C4 C 0.912484340 0.850048110 0.493009280 C5 C 1.043838030 0.897983050 0.530614850 C6 C 0.980635060 0.350670530 0.444258110 C7 C 1.167465090 0.659962310 0.423353590 C8 C 1.293852020 0.422993570 0.441213370 C9 C 1.249034420 0.899300160 0.532417210 C10 C 0.972869780 0.505087310 0.433128490 C11 C 1.096432680 0.991618530 0.603327340 C12 C 1.321673960 0.852029890 0.496112790 C13 C 0.914906340 0.785123470 0.366362200 C14 C 0.864274200 0.583114140 0.426784070 C15 C 1.246927120 0.750660550 0.417385570 C16 C 1.193694630 0.805206120 0.459383680 C17 C 0.846113260 0.845689330 0.282571130 C18 C 0.987954200 0.804436050 0.457996550 C19 C 0.778155300 0.814525450 0.324493530 C20 C 0.961742050 0.659273570 0.421988740 C21 C 1.123962960 0.879512930 0.239430960 C22 C 1.273214370 0.583744340 0.429546440 C23 C 1.186662690 0.816326600 0.326747210 C24 C 1.120606150 0.785883280 0.367697330 C25 C 1.050542690 0.846800420 0.283412950 C26 C 0.773836260 0.906311630 0.198635580 C27 C 1.177797450 0.345963320 0.445946400 C28 C 1.295169940 0.995616420 0.607178550 C29 C 0.968197540 0.909145400 0.196997770 N1 N 0.879368650 0.427370220 0.438063640 N2 N 0.972793100 0.944548180 0.566399800 N3 N 0.712503420 0.875711490 0.239871540 H1 H 0.709570430 0.748724660 0.413827820 H2 H 0.732733600 0.427673660 0.437035310 H3 H 0.754376650 0.849456680 0.491950960 H4 H 0.825917290 0.943509750 0.565040480 H5 H 1.480381600 0.854360780 0.498531460 H6 H 0.706173900 0.582573710 0.425736300 H7 H 1.405410510 0.751228300 0.418436480 H8 H 0.620066400 0.813939500 0.323458790 H9 H 1.431070050 0.581395250 0.430795570 H10 H 1.343012630 0.818032390 0.326207980 H11 H 0.566296250 0.874856100 0.239351280 H12 H 1.012018030 0.933715910 0.163812350 H13 H 1.389077410 1.033430920 0.636827860 H14 H 1.253721070 0.284289130 0.450893550 H15 H 1.024079320 1.025353290 0.629180140 H16 H 0.891971400 0.294157240 0.447705910 H17 H 0.656046310 0.928035450 0.167488110 O1 O 1.472618350 0.421463610 0.442562760 O2 O 1.301589380 0.880986750 0.239425570 O3 O 1.568381870 0.951562980 0.574110740 #END data_TH1_00174 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 6.9078 _cell_length_b 26.5188 _cell_length_c 19.4914 _cell_angle_alpha 90.0 _cell_angle_beta 51.8645 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.014774400 0.913554380 0.750403290 C2 C 0.221143550 0.737862190 0.872817040 C3 C 0.725782560 0.934509460 0.500525840 C4 C -0.102772830 0.823225720 0.814581900 C5 C -0.046520510 0.781238580 0.843790440 C6 C 0.775339490 0.945343570 0.348101000 C7 C 0.463827950 0.922339900 0.656597160 C8 C 0.976559210 0.941615460 0.416658480 C9 C 0.159995740 0.781912740 0.842177690 C10 C 0.517073510 0.933241560 0.503463220 C11 C -0.144051330 0.697340260 0.903276200 C12 C 0.310088650 0.825142630 0.810948210 C13 C 0.003612980 0.956044790 0.805676050 C14 C 0.280139800 0.926489860 0.583359910 C15 C 0.397568670 0.915751790 0.746737260 C16 C 0.255475360 0.866156060 0.782411290 C17 C -0.165346790 1.027715580 0.901407820 C18 C 0.047523630 0.864990200 0.784384490 C19 C -0.183507330 0.990676400 0.853730440 C20 C 0.255762310 0.921140550 0.658639880 C21 C 0.061897090 1.068228120 0.950029710 C22 C 0.694934620 0.928935250 0.578558020 C23 C 0.228944510 0.993437930 0.850292780 C24 C 0.211539540 0.957262260 0.803715600 C25 C 0.040713700 1.029344700 0.900014800 C26 C -0.337941820 1.099474040 0.997292730 C27 C 0.983449390 0.946916620 0.340748760 C28 C 0.051573980 0.695542640 0.903463030 C29 C -0.144935320 1.103131790 0.998747880 N1 N 0.548010030 0.938735850 0.426563970 N2 N -0.193854630 0.738638610 0.874539310 N3 N -0.350286950 1.063103880 0.950391090 H1 H -0.145685060 0.912632200 0.751936400 H2 H 0.398417280 0.937817520 0.428818040 H3 H -0.262580350 0.822322260 0.816095320 H4 H -0.341520840 0.738237540 0.875630180 H5 H 0.467701040 0.824473380 0.810539640 H6 H 0.120257230 0.925568710 0.584918440 H7 H 0.557796510 0.916670770 0.745200060 H8 H -0.343304390 0.989749430 0.855238870 H9 H 0.859253430 0.930084610 0.574099280 H10 H 0.385142540 0.995708130 0.850569800 H11 H -0.497561380 1.061868130 0.951293050 H12 H -0.140541360 1.132338810 1.036496000 H13 H 0.086073330 0.662312270 0.926612450 H14 H 1.160647750 0.952192420 0.277728150 H15 H -0.272023890 0.666281400 0.925799610 H16 H 0.776815150 0.949211700 0.292456740 H17 H -0.493230060 1.125054510 1.033062530 O1 O 1.160812350 0.942813400 0.412738740 O2 O 0.240109260 1.070285200 0.949631300 O3 O 0.400417630 0.737711650 0.871904130 #END data_TH1_00175 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,+z 3 1/4-x,1/4+y,1/4+z 4 1/4+x,1/4-y,1/4+z 5 +x,1/2+y,1/2+z 6 -x,1/2-y,1/2+z 7 1/4-x,3/4+y,3/4+z 8 1/4+x,3/4-y,3/4+z 9 1/2+x,+y,1/2+z 10 1/2-x,-y,1/2+z 11 3/4-x,1/4+y,3/4+z 12 3/4+x,1/4-y,3/4+z 13 1/2+x,1/2+y,+z 14 1/2-x,1/2-y,+z 15 3/4-x,3/4+y,1/4+z 16 3/4+x,3/4-y,1/4+z _cell_length_a 24.1106 _cell_length_b 61.9615 _cell_length_c 6.9112 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.627885170 0.806791910 0.663548730 C2 C 0.421080500 0.824971540 0.267214040 C3 C 0.735395430 0.851986660 0.372431630 C4 C 0.523258390 0.816054800 0.681090380 C5 C 0.473786200 0.820403520 0.579525070 C6 C 0.802956710 0.880325770 0.578763390 C7 C 0.667302110 0.823394370 0.372242090 C8 C 0.771427040 0.867128450 0.262591370 C9 C 0.473002870 0.820409770 0.375891570 C10 C 0.735159520 0.851858480 0.576077870 C11 C 0.376541920 0.829023460 0.584391380 C12 C 0.522360810 0.816010540 0.274630030 C13 C 0.645058540 0.785078630 0.577681780 C14 C 0.700830750 0.837427690 0.678748320 C15 C 0.627544290 0.806707910 0.287151390 C16 C 0.570684640 0.811763590 0.373515520 C17 C 0.674528000 0.748058010 0.578600790 C18 C 0.570901920 0.811806100 0.578020520 C19 C 0.659635940 0.766904020 0.680461350 C20 C 0.667463770 0.823431050 0.576746800 C21 C 0.690150630 0.728006110 0.265977750 C22 C 0.700836390 0.837489760 0.272276780 C23 C 0.659426810 0.766612140 0.274002640 C24 C 0.644883030 0.785020830 0.373175730 C25 C 0.674523740 0.747784670 0.374965030 C26 C 0.704053040 0.710987360 0.582885040 C27 C 0.805161470 0.881278420 0.383126430 C28 C 0.372953530 0.829280150 0.388830710 C29 C 0.704910300 0.709644210 0.387304450 N1 N 0.769212480 0.866144250 0.674242660 N2 N 0.425151730 0.824743430 0.678783070 N3 N 0.689409330 0.729506200 0.677568300 H1 H 0.628028470 0.806828120 0.821332920 H2 H 0.768977930 0.866024470 0.819956980 H3 H 0.523419740 0.816089930 0.838254810 H4 H 0.425808470 0.824731720 0.824485580 H5 H 0.520384060 0.816139360 0.117940520 H6 H 0.700959650 0.837458040 0.835913340 H7 H 0.627401910 0.806673490 0.129605750 H8 H 0.659777950 0.766945940 0.837625870 H9 H 0.701978880 0.837990550 0.115546160 H10 H 0.659844650 0.765878490 0.117301970 H11 H 0.689384010 0.729738220 0.823274090 H12 H 0.716691460 0.694759770 0.316641620 H13 H 0.333884090 0.832722870 0.318402930 H14 H 0.832288570 0.892680680 0.311825650 H15 H 0.341242950 0.832181780 0.677113080 H16 H 0.827703890 0.890705250 0.670692210 H17 H 0.714881370 0.697519740 0.675393860 O1 O 0.772213370 0.867492410 0.085035710 O2 O 0.690421310 0.727445870 0.088444700 O3 O 0.419552620 0.825058970 0.089689010 #END data_TH1_00176 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,1/2+z 3 1/2-x,1/2+y,1/2+z 4 1/2+x,1/2-y,+z _cell_length_a 10.5317 _cell_length_b 35.9098 _cell_length_c 6.9088 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.057861180 0.376664150 0.278509270 C2 C -0.187608100 0.500647830 0.664949680 C3 C -0.124348400 0.285109380 0.572216500 C4 C -0.065408620 0.438919490 0.255901910 C5 C -0.124168690 0.468592740 0.355102060 C6 C -0.236208490 0.226826680 0.367414120 C7 C -0.010214000 0.343450150 0.570812000 C8 C -0.185459280 0.254452380 0.682928270 C9 C -0.125938660 0.469499590 0.558753770 C10 C -0.122588810 0.284918400 0.368513140 C11 C -0.238867770 0.526472790 0.345529920 C12 C -0.068168730 0.440331930 0.662430730 C13 C 0.191008070 0.376994130 0.366220750 C14 C -0.064351870 0.314132900 0.265013120 C15 C 0.055881220 0.377680010 0.654993720 C16 C -0.010779110 0.411347680 0.565855550 C17 C 0.419017970 0.377140260 0.368416570 C18 C -0.009663910 0.410776800 0.361304790 C19 C 0.303623730 0.376790400 0.264948560 C20 C -0.009103990 0.342917910 0.366259360 C21 C 0.540440020 0.378064250 0.682793330 C22 C -0.067093160 0.314911860 0.671587680 C23 C 0.302723780 0.377888950 0.671518200 C24 C 0.190007170 0.377546110 0.570775160 C25 C 0.419349460 0.377691560 0.572118580 C26 C 0.647366590 0.377269750 0.367251190 C27 C -0.241208450 0.225315900 0.563152310 C28 C -0.243909590 0.529032390 0.540970910 C29 C 0.654341160 0.377802850 0.562986390 N1 N -0.179015260 0.255552800 0.271120650 N2 N -0.181123880 0.497331260 0.253463940 N3 N 0.533936710 0.376943310 0.270989320 H1 H 0.058685840 0.376237520 0.120688540 H2 H -0.177643340 0.255472730 0.125363930 H3 H -0.064569170 0.438483110 0.098701950 H4 H -0.179751090 0.496624450 0.107752980 H5 H -0.071164150 0.441846530 0.819067670 H6 H -0.063507730 0.313719760 0.107811360 H7 H 0.055048500 0.378104650 0.812575790 H8 H 0.304411820 0.376362920 0.107747300 H9 H -0.070050500 0.314236230 0.828384820 H10 H 0.306204980 0.378312370 0.828314080 H11 H 0.533475570 0.376548290 0.125233100 H12 H 0.745549680 0.378047030 0.634917090 H13 H -0.290303490 0.552442190 0.609527910 H14 H -0.287163630 0.202211080 0.635106130 H15 H -0.280131180 0.547285480 0.251074930 H16 H -0.277080370 0.205445900 0.276041290 H17 H 0.730930550 0.377069170 0.275856270 O1 O -0.188013940 0.254117090 0.860546890 O2 O 0.542724200 0.378534550 0.860412020 O3 O -0.190187710 0.501937800 0.842449360 #END data_TH1_00177 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 10.8207 _cell_length_b 10.1518 _cell_length_c 21.2713 _cell_angle_alpha 90.0 _cell_angle_beta 75.2304 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.907173400 0.107320950 0.624088230 C2 C 0.892903790 0.676842640 0.605754010 C3 C 0.704960650 0.056613510 0.825379460 C4 C 0.856213670 0.315376540 0.564842270 C5 C 0.854144690 0.454100670 0.562006490 C6 C 0.500810580 -0.118411470 0.862412880 C7 C 0.869563060 0.156612020 0.740310710 C8 C 0.639659530 0.044124850 0.895652090 C9 C 0.894647980 0.530485330 0.608255540 C10 C 0.665190080 -0.017929350 0.778288250 C11 C 0.808995510 0.651692200 0.509582020 C12 C 0.937349440 0.466480480 0.657511790 C13 C 1.046047690 0.080534640 0.624184240 C14 C 0.727824660 -0.005308800 0.711784440 C15 C 0.982528410 0.246244040 0.710162950 C16 C 0.939429860 0.331095830 0.660356900 C17 C 1.253514460 -0.019655700 0.590648480 C18 C 0.898504020 0.255549780 0.613607100 C19 C 1.127541720 -0.006479750 0.584298770 C20 C 0.828672720 0.081167750 0.693516370 C21 C 1.428182050 0.041834190 0.644151650 C22 C 0.808320740 0.144160970 0.805197810 C23 C 1.210043410 0.142998210 0.677066110 C24 C 1.087058100 0.155982180 0.670939860 C25 C 1.295560750 0.054891190 0.637010080 C26 C 1.460591780 -0.121248680 0.556305390 C27 C 0.534242460 -0.049704540 0.910123020 C28 C 0.846608570 0.730862770 0.552500180 C29 C 1.507036060 -0.052567510 0.599861050 N1 N 0.563441140 -0.104001060 0.798296180 N2 N 0.812143310 0.517364200 0.513598760 N3 N 1.337882190 -0.106293380 0.551301100 H1 H 0.875579230 0.049085340 0.588007760 H2 H 0.535145840 -0.157242500 0.764518290 H3 H 0.824748130 0.257332320 0.528914310 H4 H 0.783199140 0.462514050 0.480559550 H5 H 0.967878660 0.528075720 0.692377170 H6 H 0.696387420 -0.063295480 0.675828380 H7 H 1.014064940 0.304392210 0.746191820 H8 H 1.096038660 -0.064478530 0.548367810 H9 H 0.836614270 0.200119050 0.842639450 H10 H 1.245333710 0.198942820 0.712273910 H11 H 1.307592760 -0.159536280 0.518161600 H12 H 1.604581100 -0.066608900 0.602642040 H13 H 0.842981710 0.836831120 0.548027050 H14 H 0.482798950 -0.063292450 0.960416570 H15 H 0.774350170 0.690017050 0.469711610 H16 H 0.422785010 -0.188533100 0.872222580 H17 H 1.517727100 -0.191787800 0.523013650 O1 O 0.672884020 0.108275010 0.937447840 O2 O 1.466643690 0.105921760 0.684292480 O3 O 0.927790260 0.745174380 0.645637540 #END data_TH1_00178 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 10.4562 _cell_length_b 6.9103 _cell_length_c 35.5872 _cell_angle_alpha 90.0 _cell_angle_beta 90.676 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.069403040 0.224299280 0.375147240 C2 C 0.307565710 0.618032950 0.250210280 C3 C -0.299170070 0.504857650 0.373482010 C4 C 0.192362590 0.205459830 0.312502090 C5 C 0.249252060 0.306401970 0.282594890 C6 C -0.525601110 0.291961660 0.373653960 C7 C -0.068201250 0.511700360 0.373955300 C8 C -0.422828790 0.611158460 0.372893840 C9 C 0.247874800 0.510009250 0.281602040 C10 C -0.295671140 0.301270910 0.374117060 C11 C 0.363344650 0.300325420 0.224323680 C12 C 0.188822580 0.611875640 0.310916770 C13 C 0.136297570 0.314741160 0.409261670 C14 C -0.177861380 0.201973330 0.374677110 C15 C 0.065548000 0.600661420 0.373972520 C16 C 0.133245970 0.513598640 0.340127850 C17 C 0.251916370 0.321642790 0.467952530 C18 C 0.135304180 0.309113240 0.340785660 C19 C 0.194179410 0.215815390 0.438429990 C20 C -0.066030930 0.307216880 0.374592600 C21 C 0.311115120 0.638457750 0.498653880 C22 C -0.183274090 0.608371220 0.373410900 C23 C 0.190646450 0.622278560 0.437479790 C24 C 0.134240920 0.519230640 0.408642700 C25 C 0.250544300 0.525307630 0.467677650 C26 C 0.367709320 0.325190130 0.526740360 C27 C -0.535667480 0.487348420 0.373031410 C28 C 0.365350800 0.495825750 0.221671150 C29 C 0.369764310 0.521026940 0.528190020 N1 N -0.409881650 0.199796270 0.374184220 N2 N 0.307409700 0.206546790 0.253702150 N3 N 0.310922210 0.226608180 0.497709400 H1 H 0.071014060 0.066529650 0.375638680 H2 H -0.407152950 0.054131040 0.374639640 H3 H 0.193942440 0.048309980 0.313001930 H4 H 0.308276670 0.060863950 0.254468710 H5 H 0.189364320 0.768527380 0.309326620 H6 H -0.176210110 0.044824140 0.375166620 H7 H 0.063930690 0.758192130 0.373480090 H8 H 0.195759740 0.058664110 0.438912180 H9 H -0.189220540 0.764962450 0.372917060 H10 H 0.191217740 0.779112130 0.438100110 H11 H 0.311789180 0.080873870 0.497848640 H12 H 0.415457660 0.594824060 0.551545100 H13 H 0.410364650 0.565761010 0.198071400 H14 H -0.628633220 0.555985610 0.372619160 H15 H 0.405780040 0.207171530 0.203404080 H16 H -0.608330500 0.197631040 0.373766120 H17 H 0.410765920 0.235539290 0.548415500 O1 O -0.427885710 0.788603680 0.372326070 O2 O 0.310896050 0.816084040 0.498933560 O3 O 0.307325050 0.795523070 0.248829840 #END data_TH1_00179 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 6.903 _cell_length_b 35.8236 _cell_length_c 10.4951 _cell_angle_alpha 90.0 _cell_angle_beta 103.0753 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.953205340 0.376692020 0.439600630 C2 C 1.498339770 0.379219580 0.948849180 C3 C 1.206551860 0.286047230 0.260800630 C4 C 1.009152530 0.376641890 0.692082520 C5 C 1.146370650 0.377284690 0.814068030 C6 C 0.973169420 0.227013650 0.138990320 C7 C 1.232237800 0.344435180 0.378531040 C8 C 1.303833480 0.255745080 0.201165080 C9 C 1.352227670 0.378529380 0.820775200 C10 C 1.001261880 0.285160520 0.256269660 C11 C 1.209910900 0.377284080 1.049024310 C12 C 1.419583840 0.379122290 0.703863520 C13 C 1.014625920 0.411200510 0.372817960 C14 C 0.910570250 0.314049400 0.313128260 C15 C 1.332935100 0.378988080 0.449325620 C16 C 1.285876380 0.378494830 0.584718400 C17 C 0.970664700 0.469185050 0.254976000 C18 C 1.079538040 0.377247810 0.579356720 C19 C 0.889783650 0.439078680 0.312251220 C20 C 1.025931930 0.343206300 0.373289210 C21 C 1.262827780 0.502392460 0.199460500 C22 C 1.320497850 0.316215450 0.322978460 C23 C 1.299607830 0.441873390 0.322115330 C24 C 1.220928410 0.412467050 0.378063060 C25 C 1.175839230 0.470784390 0.259514910 C26 C 0.923241590 0.527226770 0.136857650 C27 C 1.169644120 0.226171150 0.139921660 C28 C 1.409602750 0.378481390 1.062320510 C29 C 1.119043200 0.530455400 0.137775270 N1 N 0.889513090 0.255435050 0.195016520 N2 N 1.080528760 0.376694690 0.929285590 N3 N 0.849225720 0.497674800 0.193292110 H1 H 0.794024600 0.375727780 0.435524360 H2 H 0.742646930 0.254857770 0.191887530 H3 H 0.850584400 0.375680260 0.687978250 H4 H 0.933168370 0.375801910 0.924255560 H5 H 1.578952830 0.380076660 0.712348910 H6 H 0.752019390 0.313100660 0.309092050 H7 H 1.491875850 0.379947820 0.453396430 H8 H 0.731232320 0.438108490 0.308200570 H9 H 1.478132860 0.316076200 0.324802440 H10 H 1.456881350 0.443923160 0.323932200 H11 H 0.702460860 0.496473260 0.190158900 H12 H 1.173041610 0.554175560 0.092259420 H13 H 1.508109610 0.378920190 1.158431640 H14 H 1.231395620 0.203289760 0.094753050 H15 H 1.141274140 0.376726120 1.132163230 H16 H 0.871194000 0.205300290 0.093977520 H17 H 0.814229530 0.547789560 0.091523190 O1 O 1.482610300 0.256006130 0.204123060 O2 O 1.441316400 0.504288390 0.202351380 O3 O 1.678402570 0.380293000 0.956748600 #END data_TH1_00180 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,+z 3 1/4-x,1/4+y,1/4+z 4 1/4+x,1/4-y,1/4+z 5 +x,1/2+y,1/2+z 6 -x,1/2-y,1/2+z 7 1/4-x,3/4+y,3/4+z 8 1/4+x,3/4-y,3/4+z 9 1/2+x,+y,1/2+z 10 1/2-x,-y,1/2+z 11 3/4-x,1/4+y,3/4+z 12 3/4+x,1/4-y,3/4+z 13 1/2+x,1/2+y,+z 14 1/2-x,1/2-y,+z 15 3/4-x,3/4+y,1/4+z 16 3/4+x,3/4-y,1/4+z _cell_length_a 20.4005 _cell_length_b 72.3389 _cell_length_c 6.9087 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.722765090 0.687295080 0.548689570 C2 C 0.848117200 0.748433810 0.151388190 C3 C 0.815476440 0.641541190 0.256416780 C4 C 0.786594610 0.718200020 0.565822480 C5 C 0.816574000 0.732826100 0.464023380 C6 C 0.873953740 0.612787320 0.462170520 C7 C 0.756662910 0.670519990 0.256888870 C8 C 0.846521200 0.626208810 0.146184730 C9 C 0.816661910 0.733082660 0.260311810 C10 C 0.815395320 0.641640030 0.460142780 C11 C 0.875918940 0.761548160 0.468505210 C12 C 0.786370320 0.718514840 0.159208890 C13 C 0.653677620 0.687396450 0.463402060 C14 C 0.785802380 0.656249080 0.563185880 C15 C 0.722259460 0.687441690 0.172152260 C16 C 0.757088860 0.704228060 0.258322600 C17 C 0.535968030 0.687502550 0.465364770 C18 C 0.757343180 0.704139020 0.462903770 C19 C 0.595955390 0.687409050 0.566732710 C20 C 0.756919980 0.670450110 0.461469830 C21 C 0.472013250 0.687681790 0.153188640 C22 C 0.785567140 0.656249400 0.156559680 C23 C 0.594770170 0.687568300 0.160128540 C24 C 0.653364260 0.687476120 0.258820300 C25 C 0.534970330 0.687582910 0.261659720 C26 C 0.418097230 0.687603640 0.470695430 C27 C 0.875737070 0.611850810 0.266437770 C28 C 0.877731920 0.762632410 0.272858310 C29 C 0.413702640 0.687683550 0.275078720 N1 N 0.844869480 0.627146950 0.558013940 N2 N 0.846436010 0.747179100 0.563124750 N3 N 0.477041310 0.687515240 0.564892570 H1 H 0.722979800 0.687233240 0.706532400 H2 H 0.844753270 0.627245770 0.703785980 H3 H 0.786799150 0.718132750 0.723045370 H4 H 0.846318090 0.746966770 0.708883460 H5 H 0.787282820 0.719117510 0.002453800 H6 H 0.786004550 0.656193360 0.720409460 H7 H 0.722049880 0.687502760 0.014548030 H8 H 0.596186450 0.687346190 0.723955490 H9 H 0.786455650 0.655764730 -0.000241610 H10 H 0.592336900 0.687630200 0.003389300 H11 H 0.477870810 0.687457440 0.710646910 H12 H 0.366328110 0.687750750 0.204808690 H13 H 0.901441740 0.774180410 0.202249360 H14 H 0.899128430 0.600306390 0.194846230 H15 H 0.897638180 0.771962520 0.561120760 H16 H 0.895387460 0.602254520 0.553893780 H17 H 0.375331630 0.687603880 0.563618790 O1 O 0.847117830 0.625873380 -0.031446300 O2 O 0.470113370 0.687747010 -0.024395720 O3 O 0.848729930 0.748905240 -0.026208440 #END data_TH1_00181 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 20.4842 _cell_length_b 6.906 _cell_length_c 35.366 _cell_angle_alpha 90.0 _cell_angle_beta 30.4945 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.935093780 0.984379260 0.657743490 C2 C 0.691876560 1.393778280 0.903184550 C3 C 1.303842360 1.270899300 0.472655970 C4 C 0.811082870 0.973315480 0.783115500 C5 C 0.752937630 1.078010200 0.841791460 C6 C 1.533068670 1.061437460 0.358661750 C7 C 1.071489380 1.274114940 0.588781930 C8 C 1.427475110 1.379206220 0.410558590 C9 C 0.752899840 1.281815150 0.841612280 C10 C 1.301743350 1.067137460 0.474267550 C11 C 0.637789110 1.079172060 0.958240260 C12 C 0.811805890 1.380076820 0.781958290 C13 C 0.867437680 1.068535780 0.656863940 C14 C 1.183944600 0.965928940 0.533423370 C15 C 0.936345710 1.361024950 0.656084440 C16 C 0.868606910 1.278134790 0.724641640 C17 C 0.751539370 1.064598870 0.655974710 C18 C 0.867963410 1.073492860 0.725504950 C19 C 0.810126130 0.964205310 0.656879100 C20 C 1.070732930 1.069476380 0.589722550 C21 C 0.690024250 1.375799570 0.654114640 C22 C 1.186553690 1.372651910 0.530998500 C23 C 0.810846480 1.370915840 0.655084150 C24 C 0.868079880 1.273175760 0.655962200 C25 C 0.751501350 1.268350480 0.655073210 C26 C 0.635489960 1.057289650 0.655083500 C27 C 1.541830340 1.257097500 0.353741110 C28 C 0.634392220 1.275073260 0.961464300 C29 C 0.632072310 1.252893370 0.654190100 N1 N 1.417322550 0.967398680 0.416775180 N2 N 0.694920520 0.981708590 0.900562930 N3 N 0.693074650 0.964051840 0.655953940 H1 H 0.934574010 0.826490990 0.658437420 H2 H 1.415594180 0.821604560 0.418040930 H3 H 0.810590210 0.816046240 0.783783760 H4 H 0.695067150 0.835877480 0.900574600 H5 H 0.810159960 1.536983540 0.783463170 H6 H 1.183380020 0.808660860 0.534138110 H7 H 0.936873450 1.518674520 0.655388880 H8 H 0.809632850 0.806937350 0.657565430 H9 H 1.191442230 1.529428730 0.528120750 H10 H 0.809186110 1.527662750 0.654371980 H11 H 0.693216930 0.818266090 0.656599020 H12 H 0.585775590 1.322390410 0.653507420 H13 H 0.588454300 1.347966680 1.007850470 H14 H 1.634855200 1.327236980 0.307053450 H15 H 0.595598570 0.988583710 1.001008150 H16 H 1.616934780 0.968352050 0.317002240 H17 H 0.592969090 0.963620020 0.655155670 O1 O 1.431323390 1.556837140 0.408154830 O2 O 0.689011700 1.553406310 0.653297640 O3 O 0.690874260 1.571505420 0.904032900 #END data_TH1_00182 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 6.9088 _cell_length_b 10.5165 _cell_length_c 40.742 _cell_angle_alpha 90.0 _cell_angle_beta 118.2694 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.912815850 0.448737380 0.875279070 C2 C 0.845607580 0.691597760 0.997286040 C3 C 0.370162350 0.629961940 0.782154690 C4 C 1.098934020 0.571978190 0.937728150 C5 C 1.076036510 0.630074190 0.966891560 C6 C 0.422357320 0.743505570 0.725016380 C7 C 0.527418270 0.515359710 0.840479330 C8 C 0.175906430 0.690670000 0.750904440 C9 C 0.871738500 0.630637630 0.966684290 C10 C 0.576406960 0.629405330 0.783078360 C11 C 1.237456790 0.744678760 1.024889080 C12 C 0.690072300 0.572330880 0.936916170 C13 C 0.826365850 0.314882430 0.875077080 C14 C 0.759490440 0.571540380 0.812847230 C15 C 0.533405040 0.448488620 0.874234600 C16 C 0.712111690 0.515588010 0.908428170 C17 C 0.827418980 0.086537370 0.875122520 C18 C 0.918202780 0.515683760 0.908976680 C19 C 0.930032260 0.202707930 0.875383990 C20 C 0.733613420 0.515460470 0.841066500 C21 C 0.512361520 -0.036919610 0.874278160 C22 C 0.348906180 0.571877400 0.811401280 C23 C 0.520322080 0.201199290 0.874257060 C24 C 0.620222500 0.314672310 0.874509590 C25 C 0.622155800 0.084998020 0.874558480 C26 C 0.831843490 -0.142126890 0.875169560 C27 C 0.219651820 0.747363400 0.722435230 C28 C 1.045823420 0.748558290 1.026381380 C29 C 0.634701520 -0.150271490 0.874628360 N1 N 0.596821660 0.686645830 0.754257640 N2 N 1.254508420 0.687555310 0.996218920 N3 N 0.927230560 -0.027966210 0.875414250 H1 H 1.071861170 0.448847010 0.875716140 H2 H 0.744547880 0.686134220 0.754975120 H3 H 1.257323730 0.572069370 0.938152050 H4 H 1.400529700 0.687045940 0.996309180 H5 H 0.535079740 0.574396190 0.937574780 H6 H 0.917943540 0.571626770 0.813294400 H7 H 0.374596530 0.448388470 0.873796830 H8 H 1.088446170 0.202850520 0.875816820 H9 H 0.187955770 0.573915470 0.809868000 H10 H 0.362363000 0.196783830 0.873820710 H11 H 1.074099570 -0.026640470 0.875817370 H12 H 0.563507100 -0.242035200 0.874443280 H13 H 1.037606630 0.794485710 1.049442100 H14 H 0.084906250 0.793082750 0.698946140 H15 H 1.387864820 0.786446330 1.046242370 H16 H 0.457989920 0.785090850 0.704144270 H17 H 0.925125450 -0.225267170 0.875436830 O1 O -0.005268890 0.692179870 0.749597450 O2 O 0.333379380 -0.040259750 0.873775180 O3 O 0.668853420 0.693124540 0.997605540 #END data_TH1_00183 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 1/2-x,1/2+y,-z 4 -x,-y,+z _cell_length_a 10.5181 _cell_length_b 36.0778 _cell_length_c 6.9126 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.447871010 0.625386040 0.571518600 C2 C -0.038712500 0.625852150 0.176926110 C3 C 0.628496550 0.717601370 0.284688480 C4 C 0.201934710 0.625309090 0.589895160 C5 C 0.085523670 0.625433270 0.488748230 C6 C 0.742661060 0.774693260 0.493614660 C7 C 0.513779220 0.659607260 0.281831230 C8 C 0.689020880 0.748522270 0.176287490 C9 C 0.083464040 0.625721700 0.285164250 C10 C 0.628438110 0.716957300 0.488273700 C11 C -0.143090140 0.625401740 0.494394320 C12 C 0.199386270 0.625888790 0.183528530 C13 C 0.514573100 0.591749900 0.483660050 C14 C 0.570777220 0.687493820 0.589572940 C15 C 0.446663190 0.625923700 0.195204130 C16 C 0.313093630 0.625769490 0.282005490 C17 C 0.628939190 0.534143910 0.481148000 C18 C 0.313825610 0.625476890 0.486465180 C19 C 0.571115860 0.563287430 0.584730550 C20 C 0.514394590 0.659296630 0.486290070 C21 C 0.689663870 0.503498140 0.166741980 C22 C 0.570108010 0.688385810 0.183205170 C23 C 0.570430450 0.563554840 0.178342720 C24 C 0.513954470 0.592023120 0.279197900 C25 C 0.628986990 0.534080020 0.277535970 C26 C 0.743500020 0.476455900 0.481995740 C27 C 0.746051200 0.776994930 0.298113740 C28 C -0.151734910 0.625676890 0.298903910 C29 C 0.746886740 0.474713240 0.286337780 N1 N 0.685969320 0.745747970 0.587747720 N2 N -0.028706990 0.625278260 0.588375540 N3 N 0.686649750 0.505102450 0.578372410 H1 H 0.448376940 0.625162390 0.729268120 H2 H 0.685817330 0.745230330 0.733415750 H3 H 0.202481460 0.625087480 0.747024990 H4 H -0.027008670 0.625074070 0.734041960 H5 H 0.194568260 0.626114110 0.026888370 H6 H 0.571257730 0.687259410 0.746702910 H7 H 0.446157340 0.626150040 0.037693260 H8 H 0.571610490 0.563074320 0.741861100 H9 H 0.571773650 0.689697670 0.026559050 H10 H 0.572093970 0.562692080 0.021611800 H11 H 0.686504420 0.505204960 0.724064590 H12 H 0.792613290 0.451679870 0.214312580 H13 H -0.243664240 0.625770110 0.228804950 H14 H 0.791631740 0.800256400 0.227894020 H15 H -0.225979390 0.625263250 0.587379840 H16 H 0.784503990 0.795572360 0.586489750 H17 H 0.785481850 0.455337090 0.573234170 O1 O 0.690039050 0.749592450 -0.001191410 O2 O 0.690740570 0.502944180 -0.010800220 O3 O -0.042503890 0.626115230 -0.000548300 #END data_TH1_00184 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,1/2+z 3 1/2-x,1/2+y,1/2+z 4 1/2+x,1/2-y,+z _cell_length_a 35.3055 _cell_length_b 10.5047 _cell_length_c 6.906 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.625167370 0.557134980 0.145537760 C2 C 0.625250310 1.039607730 -0.262659570 C3 C 0.718666310 0.371990780 -0.141514590 C4 C 0.625329600 0.803562320 0.157216480 C5 C 0.625348770 0.918910340 0.052809010 C6 C 0.777331140 0.259578620 0.067624840 C7 C 0.659495990 0.487392770 -0.144398810 C8 C 0.749992990 0.309807370 -0.250000310 C9 C 0.625234260 0.918571400 -0.150997860 C10 C 0.718419170 0.374453800 0.062254740 C11 C 0.625517350 1.147845500 0.052218360 C12 C 0.625103800 0.801321280 -0.249552610 C13 C 0.590564640 0.489666330 0.061237790 C14 C 0.688565020 0.433672100 0.163633540 C15 C 0.624958180 0.553906220 -0.231117970 C16 C 0.625086470 0.688648450 -0.147891180 C17 C 0.531601810 0.375729980 0.064933670 C18 C 0.625199570 0.690326880 0.056756020 C19 C 0.561638250 0.434540950 0.165452520 C20 C 0.659590770 0.489188140 0.060245340 C21 C 0.499602380 0.311546510 -0.246405490 C22 C 0.688656780 0.429546530 -0.243102110 C23 C 0.561091790 0.430437710 -0.241270180 C24 C 0.590431650 0.487874590 -0.143407740 C25 C 0.531125490 0.373284510 -0.138824850 C26 C 0.472561790 0.261639080 0.072001550 C27 C 0.779285610 0.253858550 -0.128052020 C28 C 0.625411070 1.154194490 -0.143668030 C29 C 0.470383360 0.255961750 -0.123615850 N1 N 0.747991230 0.317737010 0.161830830 N2 N 0.625486120 1.034443240 0.149399390 N3 N 0.502075080 0.319396090 0.165362360 H1 H 0.625256830 0.558488840 0.303430240 H2 H 0.747756450 0.319610210 0.307630630 H3 H 0.625419870 0.804868000 0.314489810 H4 H 0.625570090 1.034460840 0.295231300 H5 H 0.625021850 0.804297350 -0.406452730 H6 H 0.688642250 0.435044230 0.320905880 H7 H 0.624871940 0.552555060 -0.388771750 H8 H 0.561737260 0.435898720 0.322724680 H9 H 0.689679680 0.426020600 -0.399889370 H10 H 0.559892450 0.426935060 -0.398025820 H11 H 0.502474020 0.321256570 0.311153290 H12 H 0.446664110 0.209570500 -0.193211660 H13 H 0.625440990 1.245399550 -0.216334290 H14 H 0.802875170 0.207163280 -0.198325750 H15 H 0.625632200 1.231923690 0.143016950 H16 H 0.798818650 0.218570410 0.160592680 H17 H 0.451131520 0.220900230 0.165585790 O1 O 0.750727430 0.306686730 -0.427640550 O2 O 0.498677060 0.308383070 -0.424020460 O3 O 0.625164040 1.041310270 -0.440383420 #END data_TH1_00185 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,-z _cell_length_a 14.1553 _cell_length_b 6.9157 _cell_length_c 18.2712 _cell_angle_alpha 105.1108 _cell_angle_beta 115.1547 _cell_angle_gamma 76.9977 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.281111610 0.474610690 0.734465460 C2 C 0.565177240 -0.137704100 0.617090580 C3 C 0.361382430 0.317289640 0.969241790 C4 C 0.424361600 0.382046610 0.673788660 C5 C 0.492338080 0.228840700 0.645755680 C6 C 0.410255870 0.606143070 1.113910950 C7 C 0.311299000 0.233098130 0.821912180 C8 C 0.388305430 0.252337190 1.047994720 C9 C 0.493836740 0.025164240 0.646504910 C10 C 0.360401360 0.519830980 0.967241270 C11 C 0.625562980 0.131419310 0.589472030 C12 C 0.426450010 -0.023798310 0.675676510 C13 C 0.174266830 0.399918090 0.682050080 C14 C 0.334738360 0.579741150 0.892209420 C15 C 0.282375560 0.099299060 0.736498670 C16 C 0.360055890 0.125530650 0.703063570 C17 C -0.008587810 0.419512880 0.591832580 C18 C 0.359324030 0.329479380 0.701976520 C19 C 0.084042150 0.511581520 0.637150180 C20 C 0.310598800 0.436984260 0.820759460 C21 C -0.106232760 0.117873320 0.544828720 C22 C 0.336361010 0.174901660 0.895200820 C23 C 0.084414620 0.106395490 0.638854610 C24 C 0.174893520 0.196008080 0.683125190 C25 C -0.009028330 0.216578160 0.592376200 C26 C -0.191716710 0.442501960 0.501483500 C27 C 0.412648810 0.414007490 1.120109420 C28 C 0.630885260 -0.067165530 0.588548800 C29 C -0.197478340 0.248141140 0.499373350 N1 N 0.385062950 0.659612930 1.040205230 N2 N 0.558760210 0.276570160 0.617031290 N3 N -0.100666310 0.527573600 0.546042890 H1 H 0.280585480 0.631940570 0.733616620 H2 H 0.384310650 0.804455360 1.038630040 H3 H 0.423814940 0.538778310 0.672956080 H4 H 0.557561310 0.422405120 0.616554880 H5 H 0.429494980 -0.181965080 0.675465150 H6 H 0.334204500 0.736436600 0.891334240 H7 H 0.282907390 -0.057791540 0.737352270 H8 H 0.083543050 0.668294800 0.636322270 H9 H 0.337817280 0.020206380 0.898815400 H10 H 0.081486360 -0.049496760 0.638001620 H11 H -0.100171790 0.672760100 0.545743240 H12 H -0.270689410 0.185194450 0.463531290 H13 H 0.684569840 -0.178410770 0.566369460 H14 H 0.432890080 0.376457290 1.179329490 H15 H 0.673737260 0.186662930 0.568507910 H16 H 0.428098830 0.728234060 1.166786900 H17 H -0.258655880 0.541557830 0.468122270 O1 O 0.389622710 0.076464240 1.051021500 O2 O -0.108225140 -0.058866500 0.544533630 O3 O 0.567670790 -0.316152700 0.617276990 #END data_TH1_00186 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 6.9066 _cell_length_b 12.4854 _cell_length_c 31.6683 _cell_angle_alpha 90.0 _cell_angle_beta 74.85 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.611032390 0.230725000 0.115444730 C2 C 0.402964650 0.114813460 -0.044539710 C3 C 0.215968000 0.018594630 0.206113880 C4 C 0.724330630 0.172510130 0.034202520 C5 C 0.667786980 0.144759480 -0.004059650 C6 C 0.357901220 -0.113063270 0.262529230 C7 C 0.281176880 0.152153710 0.148954320 C8 C 0.071261770 -0.052517320 0.236518140 C9 C 0.464395460 0.143934130 -0.004385230 C10 C 0.420323750 0.019903150 0.205621900 C11 C 0.761625340 0.090560130 -0.079551740 C12 C 0.317743870 0.171222590 0.034069890 C13 C 0.511063510 0.340015510 0.126388930 C14 C 0.556208180 0.087670350 0.176656780 C15 C 0.234069400 0.229803870 0.115702560 C16 C 0.372651900 0.198323900 0.071444480 C17 C 0.488111900 0.526883220 0.144987510 C18 C 0.577434940 0.198843680 0.071329240 C19 C 0.602264170 0.432120450 0.135460200 C20 C 0.486011460 0.152695750 0.148794600 C21 C 0.162134060 0.626979460 0.155240630 C22 C 0.148767180 0.085963120 0.177248450 C23 C 0.195065980 0.432141020 0.135838790 C24 C 0.306242260 0.339576400 0.126535150 C25 C 0.284024300 0.527535010 0.145240520 C26 C 0.468486660 0.714016900 0.163618830 C27 C 0.159682900 -0.118194920 0.264662240 C28 C 0.568891650 0.088189810 -0.082066020 C29 C 0.271774210 0.720097590 0.164405660 N1 N 0.486015730 -0.046486380 0.234065520 N2 N 0.811768070 0.117843680 -0.041949740 N3 N 0.575244880 0.620879350 0.154256610 H1 H 0.769053230 0.231106220 0.115337080 H2 H 0.632300920 -0.045418760 0.233658230 H3 H 0.881713700 0.172896780 0.034109830 H4 H 0.957209250 0.118481560 -0.041641900 H5 H 0.162497310 0.169810480 0.032753090 H6 H 0.713622190 0.088076800 0.176537960 H7 H 0.076286660 0.229414680 0.115810800 H8 H 0.759664570 0.432471150 0.135353120 H9 H -0.009432270 0.083077910 0.178433560 H10 H 0.037675970 0.435284580 0.136299980 H11 H 0.721296870 0.620229150 0.154057770 H12 H 0.191408540 0.794976540 0.171931690 H13 H 0.534040930 0.066266450 -0.112295530 H14 H 0.062159240 -0.171705880 0.287536730 H15 H 0.886855130 0.071054250 -0.107080880 H16 H 0.426279980 -0.161227620 0.283170300 H17 H 0.552429620 0.782327280 0.170338160 O1 O -0.107470890 -0.054838780 0.237435550 O2 O -0.016017210 0.629174900 0.155637220 O3 O 0.226422970 0.113587830 -0.045478590 #END data_TH1_00187 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,1/2+z 3 1/2-x,+y,1/2+z 4 1/2+x,-y,+z _cell_length_a 20.5264 _cell_length_b 6.9044 _cell_length_c 18.113 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.777560110 0.954519070 0.094319250 C2 C 0.901104850 1.355461060 0.338363230 C3 C 0.870043170 1.245642670 -0.088498160 C4 C 0.840634160 0.939097080 0.218018180 C5 C 0.870176250 1.041771150 0.276389840 C6 C 0.928663330 1.038931540 -0.202788640 C7 C 0.811238420 1.246010000 0.027006830 C8 C 0.901002490 1.355496940 -0.149780320 C9 C 0.870110010 1.245617890 0.277101110 C10 C 0.870111820 1.041796550 -0.087790050 C11 C 0.928810460 1.038886500 0.391334140 C12 C 0.840107080 1.345969500 0.218648460 C13 C 0.708832660 1.039411850 0.094324690 C14 C 0.840598900 0.939114530 -0.029402110 C15 C 0.776777690 1.331288020 0.094322930 C16 C 0.811252530 1.246001330 0.161630460 C17 C 0.591846050 1.036684330 0.094294750 C18 C 0.811657490 1.041293760 0.161590850 C19 C 0.651541050 0.935642310 0.094310180 C20 C 0.811645870 1.041303480 0.027043820 C21 C 0.528051240 1.348640350 0.094281690 C22 C 0.840064750 1.345986250 -0.030027930 C23 C 0.650060840 1.342492480 0.094315460 C24 C 0.708369140 1.244119220 0.094326650 C25 C 0.590703040 1.240510020 0.094298110 C26 C 0.474701770 1.030585550 0.094249350 C27 C 0.930302540 1.234755300 -0.206823250 C28 C 0.930454620 1.234709850 0.395370080 C29 C 0.470188710 1.226295790 0.094250220 N1 N 0.899653690 0.943446350 -0.145405960 N2 N 0.899753370 0.943410410 0.333979830 N3 N 0.533354560 0.936712080 0.094270050 H1 H 0.777890840 0.796579140 0.094316170 H2 H 0.899644640 0.797589160 -0.144787270 H3 H 0.840954390 0.781777150 0.217992440 H4 H 0.899746430 0.797553420 0.333355830 H5 H 0.840890860 1.502851230 0.220817510 H6 H 0.840916630 0.781794410 -0.029381780 H7 H 0.776452240 1.488989220 0.094323340 H8 H 0.651887600 0.778322850 0.094302150 H9 H 0.840837890 1.502868140 -0.032201540 H10 H 0.647525990 1.499313690 0.094311840 H11 H 0.534287320 0.790872160 0.094266850 H12 H 0.423052380 1.296302210 0.094226580 H13 H 0.953826120 1.306003980 0.441472510 H14 H 0.953637910 1.306055560 -0.252947650 H15 H 0.950337990 0.946796090 0.433152820 H16 H 0.950161380 0.946847720 -0.244629050 H17 H 0.432267420 0.937326680 0.094227510 O1 O 0.901468340 1.533225610 -0.151391150 O2 O 0.526031070 1.526322960 0.094261330 O3 O 0.901576900 1.533189490 0.339974880 #END data_TH1_00188 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 6.9117 _cell_length_b 17.7001 _cell_length_c 26.2699 _cell_angle_alpha 90.0 _cell_angle_beta 105.5988 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.426133930 0.894437160 0.727912620 C2 C 0.925738600 1.143388500 0.830877920 C3 C 0.793407890 0.706776220 0.802019670 C4 C 0.460891420 1.020150710 0.780046100 C5 C 0.587163770 1.079710690 0.804680520 C6 C 0.634604330 0.588617210 0.848246470 C7 C 0.745526170 0.825739800 0.755252850 C8 C 0.928765610 0.643897190 0.826850870 C9 C 0.791134930 1.080874620 0.805027800 C10 C 0.589430340 0.707064620 0.801685820 C11 C 0.630936980 1.196551140 0.853166100 C12 C 0.867698080 1.021671300 0.780412550 C13 C 0.455561730 0.895526680 0.672327470 C14 C 0.462438380 0.766978470 0.778018430 C15 C 0.802607770 0.895255680 0.728008520 C16 C 0.744681170 0.963493180 0.756352010 C17 C 0.358291210 0.897026760 0.577425650 C18 C 0.540117880 0.963010250 0.756283250 C19 C 0.305400160 0.896042760 0.625652780 C20 C 0.540965470 0.825335210 0.755186750 C21 C 0.618971820 0.898517370 0.526281830 C22 C 0.869246540 0.767213850 0.778369000 C23 C 0.711418230 0.896936290 0.625241000 C24 C 0.660077710 0.895971860 0.672348410 C25 C 0.561375600 0.897480420 0.576893720 C26 C 0.257519090 0.898505860 0.482389270 C27 C 0.831953450 0.584885390 0.849923250 C28 C 0.828238880 1.201077450 0.854912090 C29 C 0.449757340 0.898983920 0.479107880 N1 N 0.515228690 0.647511180 0.824993150 N2 N 0.512254610 1.138041140 0.828947260 N3 N 0.210960720 0.897556250 0.529784930 H1 H 0.268319920 0.894092440 0.727874630 H2 H 0.369229770 0.647832930 0.824708000 H3 H 0.303689640 1.019784240 0.780000600 H4 H 0.366265380 1.137091290 0.828653770 H5 H 1.025339960 1.024215460 0.781370040 H6 H 0.305234120 0.766659180 0.777971280 H7 H 0.960187080 0.895597090 0.728050300 H8 H 0.148220010 0.895694070 0.625628790 H9 H 1.026907320 0.765314520 0.779282770 H10 H 0.866331320 0.897300730 0.623488840 H11 H 0.065744100 0.897229340 0.530258750 H12 H 0.481734140 0.899728310 0.441007750 H13 H 0.918193780 1.248096990 0.874381150 H14 H 0.922466060 0.537534370 0.868617820 H15 H 0.555897920 1.238862720 0.870787950 H16 H 0.560074850 0.545325050 0.865168480 H17 H 0.129884300 0.898841740 0.447786700 O1 O 1.107039980 0.642622280 0.827560350 O2 O 0.795181010 0.898902460 0.524987490 O3 O 1.103997430 1.145410920 0.831618460 #END data_TH1_00189 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 6.9086 _cell_length_b 20.7976 _cell_length_c 18.9979 _cell_angle_alpha 90.0 _cell_angle_beta 68.6856 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.251952900 0.281209310 0.750068950 C2 C -0.394907850 0.404365210 0.999853650 C3 C 0.150543640 0.373397350 0.562986210 C4 C 0.142599710 0.343402520 0.876670630 C5 C -0.018890380 0.372872710 0.936415580 C6 C 0.475632940 0.430617510 0.446016660 C7 C 0.030420200 0.315355240 0.681192010 C8 C 0.104290040 0.404296350 0.500274680 C9 C -0.223337250 0.373439240 0.937150140 C10 C 0.353538340 0.372833100 0.563704290 C11 C -0.131942160 0.430723590 1.054057560 C12 C -0.264674170 0.344143640 0.877328830 C13 C 0.165207370 0.213643890 0.750071370 C14 C 0.395624200 0.343384010 0.623454180 C15 C -0.124602820 0.281605140 0.750084900 C16 C -0.107253680 0.315360300 0.818969380 C17 C 0.164728030 0.098178840 0.750030570 C18 C 0.097375920 0.315125340 0.818922240 C19 C 0.267341380 0.156779880 0.750048220 C20 C 0.234970490 0.315122740 0.681223250 C21 C -0.148781540 0.036185460 0.750021850 C22 C -0.010364530 0.344118240 0.622826870 C23 C -0.139297420 0.156580320 0.750066700 C24 C -0.039385140 0.213821060 0.750079980 C25 C -0.039003610 0.097682660 0.750040540 C26 C 0.167629290 -0.017452280 0.749973800 C27 C 0.284104860 0.432842620 0.441894030 C28 C -0.331723680 0.432953060 1.058194550 C29 C -0.028082720 -0.021299580 0.749980670 N1 N 0.511568560 0.401687490 0.504738010 N2 N 0.021327430 0.401754300 0.995354050 N3 N 0.263044390 0.040142400 0.749997000 H1 H 0.409805070 0.281046080 0.750060690 H2 H 0.656700350 0.401226360 0.505366450 H3 H 0.299855160 0.343230860 0.876639190 H4 H 0.167730020 0.401295310 0.994710690 H5 H -0.423653200 0.345403370 0.879553860 H6 H 0.552832660 0.343209870 0.623469890 H7 H -0.282213530 0.281772850 0.750090410 H8 H 0.424578980 0.156634190 0.750034910 H9 H -0.164902650 0.345367750 0.620607500 H10 H -0.296085700 0.154564780 0.750067870 H11 H 0.408821010 0.040610840 0.749989070 H12 H -0.099324380 -0.067602410 0.749954690 H13 H -0.449476300 0.456236890 1.105381320 H14 H 0.260667750 0.456096870 0.394693440 H15 H -0.082083660 0.451681330 1.096854760 H16 H 0.611044280 0.451551670 0.403194930 H17 H 0.259677700 -0.059620750 0.749944780 O1 O -0.071665730 0.405307190 0.498631920 O2 O -0.326386650 0.034742560 0.750006610 O3 O -0.574158920 0.405381970 1.001508870 #END data_TH1_00190 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 -x,-y,-z 4 +x,-y,1/2+z _cell_length_a 10.4656 _cell_length_b 6.9096 _cell_length_c 35.9791 _cell_angle_alpha 90.0 _cell_angle_beta 90.7907 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.435492830 0.266884200 0.124377140 C2 C 0.927309520 -0.119882610 0.124643040 C3 C 0.259569670 -0.026662880 0.216295480 C4 C 0.682524910 0.289301400 0.124515140 C5 C 0.800236040 0.190023930 0.124581650 C6 C 0.145577300 0.178195670 0.273764270 C7 C 0.372628420 -0.025338730 0.158222310 C8 C 0.200708580 -0.137319570 0.247099060 C9 C 0.803753830 -0.013605830 0.124576150 C10 C 0.258166740 0.177016940 0.215945960 C11 C 1.029950710 0.199420610 0.124733370 C12 C 0.687976270 -0.117182380 0.124506970 C13 C 0.367771560 0.179237970 0.090467600 C14 C 0.314256810 0.280464720 0.186591380 C15 C 0.439383160 -0.109557650 0.124369540 C16 C 0.573001380 -0.020531650 0.124443550 C17 C 0.250615250 0.177136880 0.032608640 C18 C 0.570811530 0.183996030 0.124447150 C19 C 0.309128020 0.280545160 0.062029010 C20 C 0.370555090 0.179190740 0.158207920 C21 C 0.190616060 -0.137153300 0.001372720 C22 C 0.317831650 -0.126063400 0.186894960 C23 C 0.312695040 -0.125977970 0.061706250 C24 C 0.369846760 -0.025293260 0.090444500 C25 C 0.252001590 -0.026541510 0.032248180 C26 C 0.133236320 0.178396760 -0.025327850 C27 C 0.143639210 -0.017517540 0.275785280 C28 C 1.040028890 0.003995620 0.124731390 C29 C 0.131145750 -0.017312980 -0.027362770 N1 N 0.200764050 0.274438410 0.244918160 N2 N 0.914328240 0.291563190 0.124658710 N3 N 0.190802730 0.274600510 0.003582930 H1 H 0.433862500 0.424687060 0.124382060 H2 H 0.199868750 0.420178190 0.244611190 H3 H 0.680858000 0.446483590 0.124521180 H4 H 0.911585550 0.437258600 0.124664640 H5 H 0.693932480 -0.273804900 0.124508650 H6 H 0.312655950 0.437648660 0.186584630 H7 H 0.441011840 -0.267121890 0.124367660 H8 H 0.307513800 0.437728600 0.062043620 H9 H 0.317314060 -0.282841270 0.187981230 H10 H 0.312095720 -0.282754320 0.060611680 H11 H 0.189924620 0.420339750 0.003897880 H12 H 0.084804740 -0.089197580 -0.050600660 H13 H 1.132915700 -0.064623560 0.124793270 H14 H 0.099229710 -0.089431220 0.298974920 H15 H 1.112592420 0.293801460 0.124793320 H16 H 0.103680640 0.269587200 0.294805100 H17 H 0.089580940 0.269815780 -0.046405320 O1 O 0.200979320 -0.314916980 0.247913160 O2 O 0.190765360 -0.314750530 0.000557990 O3 O 0.932382460 -0.297364660 0.124651470 #END data_TH1_00191 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 6.9063 _cell_length_b 26.4988 _cell_length_c 15.7888 _cell_angle_alpha 90.0 _cell_angle_beta 78.2847 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.157811990 0.914806640 0.750181560 C2 C -0.317046740 1.070258020 0.952004840 C3 C -0.033821890 0.932086890 0.508219400 C4 C 0.136876240 0.993122450 0.849769070 C5 C 0.016489580 1.030323210 0.898122970 C6 C 0.237056760 0.942038800 0.352135210 C7 C -0.097979690 0.921577900 0.663373160 C8 C -0.110392620 0.937894480 0.427272140 C9 C -0.188601850 1.031214700 0.901227630 C10 C 0.170668450 0.931581770 0.506639390 C11 C -0.014456260 1.103155360 0.990778990 C12 C -0.272246150 0.994407140 0.855325220 C13 C 0.055145450 0.866250060 0.787347930 C14 C 0.241625820 0.926044530 0.583794430 C15 C -0.220869320 0.915629820 0.754858190 C16 C -0.154977010 0.958072000 0.808095040 C17 C 0.028304740 0.783048620 0.848904800 C18 C 0.050780410 0.957600230 0.805524330 C19 C 0.144900230 0.825129270 0.816335890 C20 C 0.107744870 0.921128660 0.660883470 C21 C -0.301201710 0.738825140 0.886020780 C22 C -0.166965720 0.926983770 0.588003940 C23 C -0.264176240 0.825566760 0.821721910 C24 C -0.150610630 0.866669980 0.789909020 C25 C -0.176738150 0.782982550 0.851815340 C26 C 0.004817290 0.699718540 0.910489960 C27 C 0.042465970 0.942827420 0.349148700 C28 C -0.212463080 1.106134690 0.996466270 C29 C -0.192924710 0.697225820 0.915081170 N1 N 0.301337600 0.936613300 0.428025820 N2 N 0.098391540 1.066601510 0.943344740 N3 N 0.113945740 0.741085760 0.878556740 H1 H 0.316554930 0.914463110 0.748218040 H2 H 0.447593600 0.936240900 0.427046340 H3 H 0.295003280 0.992767570 0.847793730 H4 H 0.245174140 1.065893800 0.941028200 H5 H -0.430561370 0.996126260 0.859018290 H6 H 0.399732930 0.925700360 0.581869940 H7 H -0.379369960 0.915975500 0.756813340 H8 H 0.303025950 0.824797890 0.814365730 H9 H -0.323444770 0.927518430 0.587033950 H10 H -0.422350080 0.824337140 0.824826550 H11 H 0.260685990 0.741214550 0.876412830 H12 H -0.275163140 0.663959260 0.940675310 H13 H -0.297692370 1.135507990 1.034525290 H14 H -0.003722980 0.947180820 0.288076820 H15 H 0.065789360 1.129458780 1.023356400 H16 H 0.352715750 0.945648990 0.294789090 H17 H 0.087775040 0.669198460 0.931763180 O1 O -0.288129310 0.938439440 0.427304780 O2 O -0.480194500 0.738033290 0.889072220 O3 O -0.496146250 1.071680700 0.955498620 #END data_TH1_00192 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,+z 3 1/4-x,1/4+y,1/4+z 4 1/4+x,1/4-y,1/4+z 5 +x,1/2+y,1/2+z 6 -x,1/2-y,1/2+z 7 1/4-x,3/4+y,3/4+z 8 1/4+x,3/4-y,3/4+z 9 1/2+x,+y,1/2+z 10 1/2-x,-y,1/2+z 11 3/4-x,1/4+y,3/4+z 12 3/4+x,1/4-y,3/4+z 13 1/2+x,1/2+y,+z 14 1/2-x,1/2-y,+z 15 3/4-x,3/4+y,1/4+z 16 3/4+x,3/4-y,1/4+z _cell_length_a 71.2145 _cell_length_b 20.271 _cell_length_c 6.9097 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.561793120 0.729080750 0.808454810 C2 C 0.499379660 0.603153770 1.201129060 C3 C 0.608039560 0.635300490 1.103227770 C4 C 0.530375100 0.665071740 0.789021570 C5 C 0.515440000 0.634951340 0.889712500 C6 C 0.637337890 0.576353880 0.899117120 C7 C 0.578637410 0.694695000 1.101138080 C8 C 0.623529590 0.603891260 1.214295460 C9 C 0.515056390 0.634758090 1.093368870 C10 C 0.608062170 0.635489450 0.899533810 C11 C 0.486234180 0.575433450 0.883090570 C12 C 0.529810040 0.665086900 1.195539650 C13 C 0.561677790 0.798565300 0.894035480 C14 C 0.593301700 0.665428710 0.795694180 C15 C 0.561417240 0.729393600 1.184914480 C16 C 0.544398470 0.694505910 1.097508330 C17 C 0.561637820 0.917028010 0.892604130 C18 C 0.544612250 0.694356400 0.892970030 C19 C 0.561760020 0.856710140 0.790987110 C20 C 0.578831720 0.694542860 0.896598740 C21 C 0.561303560 0.981228920 1.205002470 C22 C 0.593056110 0.665452670 1.202245410 C23 C 0.561353520 0.857691270 1.197510300 C24 C 0.561473550 0.798774160 1.098575230 C25 C 0.561433810 0.917926050 1.096270430 C26 C 0.561605070 1.035654700 0.887806530 C27 C 0.638170020 0.574450100 1.094866080 C28 C 0.485013720 0.573514190 1.078622010 C29 C 0.561408320 1.039975520 1.083401540 N1 N 0.622826160 0.605775680 0.802489720 N2 N 0.500903590 0.605052280 0.789558840 N3 N 0.561718360 0.976383030 0.793363400 H1 H 0.561951080 0.728946840 0.650644540 H2 H 0.622813830 0.605969630 0.656739040 H3 H 0.530538210 0.664947700 0.631831510 H4 H 0.501207310 0.605245720 0.643841740 H5 H 0.529102740 0.664090820 1.352222030 H6 H 0.593453100 0.665307140 0.638502710 H7 H 0.561260210 0.729522470 1.342486220 H8 H 0.561918630 0.856559430 0.633796760 H9 H 0.593453280 0.664472990 1.359044870 H10 H 0.561197430 0.860058470 1.354227330 H11 H 0.561864570 0.975624100 0.647636270 H12 H 0.561324470 1.087616150 1.153870540 H13 H 0.473227620 0.549697900 1.148357660 H14 H 0.649840020 0.550790160 1.167088860 H15 H 0.475699210 0.553697820 0.789715110 H16 H 0.648079990 0.554756730 0.807998720 H17 H 0.561685110 1.078741890 0.795095950 O1 O 0.623762760 0.603195480 1.391912390 O2 O 0.561131200 0.983048450 1.382558080 O3 O 0.498793250 0.602447530 1.378658980 #END data_TH1_00193 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,1/2+z 3 1/2-x,+y,1/2+z 4 1/2+x,-y,+z _cell_length_a 20.8778 _cell_length_b 6.9073 _cell_length_c 17.9245 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.530883600 0.744593890 0.403412280 C2 C 0.285522400 1.138224310 0.403418680 C3 C 0.621827750 1.035678580 0.588119980 C4 C 0.406992640 0.725561430 0.403410320 C5 C 0.348288200 0.826483570 0.403418030 C6 C 0.679528940 0.829113060 0.703581340 C7 C 0.563963850 1.035989720 0.471433170 C8 C 0.652294530 1.145514920 0.650019710 C9 C 0.347135450 1.030220580 0.403416290 C10 C 0.621913000 0.831921020 0.587406770 C11 C 0.233117040 0.820237610 0.403463920 C12 C 0.405478970 1.132237770 0.403414250 C13 C 0.564398280 0.831384560 0.335433630 C14 C 0.592886490 0.729255540 0.528418920 C15 C 0.530062360 1.121198190 0.403417150 C16 C 0.462819800 1.033980700 0.403409820 C17 C 0.621945940 0.831961110 0.219435570 C18 C 0.463304180 0.829363710 0.403406200 C19 C 0.592907960 0.729283850 0.278413280 C20 C 0.564389440 0.831372580 0.471393320 C21 C 0.652324260 1.145563530 0.156829230 C22 C 0.592319960 1.135950050 0.529050650 C23 C 0.592332520 1.135974150 0.277787890 C24 C 0.563970980 1.036003540 0.335398190 C25 C 0.621854480 1.035718010 0.218723800 C26 C 0.679593510 0.829172740 0.103281970 C27 C 0.681128730 1.024853460 0.707652630 C28 C 0.228651320 1.015857570 0.403461350 C29 C 0.681186720 1.024913380 0.099212750 N1 N 0.650987240 0.733641590 0.645615560 N2 N 0.290795760 0.726481110 0.403437960 N3 N 0.651041090 0.733689840 0.161238430 H1 H 0.531227690 0.586722930 0.403413750 H2 H 0.650992660 0.587847750 0.644990960 H3 H 0.407356930 0.568310800 0.403414110 H4 H 0.291733740 0.580705850 0.403443470 H5 H 0.402963140 1.288987420 0.403421100 H6 H 0.593217400 0.572004100 0.528396960 H7 H 0.529718460 1.278830420 0.403421790 H8 H 0.593246000 0.572032690 0.278434220 H9 H 0.593071810 1.292764660 0.531241710 H10 H 0.593080700 1.292789250 0.275601820 H11 H 0.651050620 0.587895910 0.161862070 H12 H 0.704155500 1.096216030 0.052628290 H13 H 0.182298200 1.085771740 0.403485670 H14 H 0.704079540 1.096144920 0.754251550 H15 H 0.191410470 0.726963900 0.403485280 H16 H 0.700686450 0.737089610 0.745853890 H17 H 0.700770560 0.737158230 0.061020090 O1 O 0.652708100 1.323166310 0.651664930 O2 O 0.652765380 1.323215420 0.155205340 O3 O 0.283511980 1.315827410 0.403441410 #END data_TH1_00194 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,+z 3 1/4-x,1/4+y,1/4+z 4 1/4+x,1/4-y,1/4+z 5 +x,1/2+y,1/2+z 6 -x,1/2-y,1/2+z 7 1/4-x,3/4+y,3/4+z 8 1/4+x,3/4-y,3/4+z 9 1/2+x,+y,1/2+z 10 1/2-x,-y,1/2+z 11 3/4-x,1/4+y,3/4+z 12 3/4+x,1/4-y,3/4+z 13 1/2+x,1/2+y,+z 14 1/2-x,1/2-y,+z 15 3/4-x,3/4+y,1/4+z 16 3/4+x,3/4-y,1/4+z _cell_length_a 41.5926 _cell_length_b 35.5537 _cell_length_c 6.8989 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.390670880 0.375230280 0.182216130 C2 C 0.268411420 0.377480110 0.586245020 C3 C 0.437132150 0.284068630 0.485223710 C4 C 0.328445380 0.375000510 0.168300120 C5 C 0.299209180 0.375578060 0.271714810 C6 C 0.465723830 0.224642840 0.285837550 C7 C 0.407991180 0.342815860 0.478132770 C8 C 0.452724830 0.253595490 0.599063650 C9 C 0.299091480 0.376857990 0.475624440 C10 C 0.436713410 0.283147860 0.281277700 C11 C 0.241389220 0.375412330 0.270236230 C12 C 0.328605610 0.377552360 0.575289010 C13 C 0.407630940 0.410059370 0.261965020 C14 C 0.421862320 0.312200080 0.174797890 C15 C 0.391110610 0.377593330 0.559085940 C16 C 0.357163430 0.376988690 0.474597720 C17 C 0.436417700 0.468564770 0.250420160 C18 C 0.356943650 0.375705330 0.269834810 C19 C 0.421660950 0.438175360 0.153833880 C20 C 0.407741890 0.341550690 0.273369100 C21 C 0.452321240 0.502109060 0.557700900 C22 C 0.422498510 0.314436540 0.581818450 C23 C 0.422291600 0.441045250 0.560745070 C24 C 0.407879340 0.411362470 0.466724270 C25 C 0.436832110 0.470203570 0.454246130 C26 C 0.465246860 0.527127500 0.235491150 C27 C 0.466973030 0.223822640 0.481973680 C28 C 0.239590330 0.376638720 0.466160870 C29 C 0.466485840 0.530409220 0.430944300 N1 N 0.451133220 0.253225670 0.186621910 N2 N 0.270126780 0.374888100 0.174032490 N3 N 0.450749220 0.497298330 0.145997790 H1 H 0.390486450 0.374237940 0.024234170 H2 H 0.450805610 0.252624380 0.040685920 H3 H 0.328272500 0.374010910 0.010938230 H4 H 0.270267810 0.373970240 0.028129410 H5 H 0.327697470 0.378531520 0.732239560 H6 H 0.421672660 0.311223420 0.017434410 H7 H 0.391294610 0.378581100 0.716829530 H8 H 0.421474920 0.437177100 -0.003526000 H9 H 0.423232460 0.314318460 0.738882150 H10 H 0.423020000 0.443132740 0.717441880 H11 H 0.450424730 0.496068060 0.000166350 H12 H 0.478135920 0.554351230 0.497428540 H13 H 0.216483300 0.377024150 0.538038710 H14 H 0.478693160 0.200810480 0.556271500 H15 H 0.220245190 0.374778100 0.178633460 H16 H 0.476170760 0.202782960 0.196431210 H17 H 0.475631860 0.547863660 0.138995120 O1 O 0.453335670 0.253883050 0.776945080 O2 O 0.452943140 0.504043920 0.735307210 O3 O 0.267804170 0.378582730 0.764042230 #END data_TH1_00195 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,1/2+y,1/2-z 4 1/2-x,-y,1/2+z _cell_length_a 15.4068 _cell_length_b 6.904 _cell_length_c 26.4011 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.749946090 0.977594320 0.335146760 C2 C 0.625770260 1.387088020 0.512729210 C3 C 0.996500700 1.262940430 0.314452930 C4 C 0.686461740 0.966515600 0.425934720 C5 C 0.656782530 1.071234880 0.468389440 C6 C 1.149670300 1.052632860 0.302895350 C7 C 0.841190710 1.266950740 0.326877910 C8 C 1.079165190 1.370857510 0.307462460 C9 C 0.656918690 1.275098470 0.468183170 C10 C 0.995047940 1.059124770 0.315257340 C11 C 0.597858720 1.072385820 0.552740760 C12 C 0.687144480 1.373394020 0.424948560 C13 C 0.694185360 1.062243870 0.292729360 C14 C 0.916282930 0.958288350 0.321903490 C15 C 0.750876770 1.354348440 0.333808910 C16 C 0.716138770 1.271428070 0.383479130 C17 C 0.598692210 1.059105790 0.220846320 C18 C 0.715651580 1.066727230 0.384177820 C19 C 0.646991920 0.958276590 0.257759750 C20 C 0.840634410 1.062253500 0.327610340 C21 C 0.547923650 1.370827880 0.180934270 C22 C 0.918126780 1.365124160 0.320384940 C23 C 0.647477020 1.365108580 0.255925300 C24 C 0.694659700 1.266943040 0.291978870 C25 C 0.598606820 1.262920990 0.219680940 C26 C 0.503070650 1.052595500 0.148867560 C27 C 1.155574180 1.248321570 0.301760140 C28 C 0.596269190 1.268343090 0.555001240 C29 C 0.500202320 1.248283640 0.145649070 N1 N 1.072280110 0.958961300 0.309411710 N2 N 0.627018840 0.974899930 0.510995260 N3 N 0.550544510 0.958931150 0.185126530 H1 H 0.749559610 0.819660560 0.335708620 H2 H 1.071089060 0.813129430 0.309998650 H3 H 0.686090350 0.809201030 0.426479180 H4 H 0.626983960 0.829026830 0.511061100 H5 H 0.686424270 1.530345680 0.425984380 H6 H 0.915866690 0.800975110 0.322465780 H7 H 0.751269040 1.512043400 0.333249720 H8 H 0.646625550 0.800963180 0.258327820 H9 H 0.921432170 1.521931230 0.319588690 H10 H 0.646065580 1.521915700 0.254008960 H11 H 0.550700160 0.813099120 0.186030660 H12 H 0.462033760 1.318121950 0.116518990 H13 H 0.572819160 1.341252970 0.588578590 H14 H 1.217772060 1.318164270 0.296545330 H15 H 0.576200710 0.981767270 0.583756720 H16 H 1.205706350 0.959233090 0.298724940 H17 H 0.468057590 0.959190350 0.122999230 O1 O 1.081783900 1.548528370 0.306666470 O2 O 0.547035030 1.548496990 0.179279580 O3 O 0.625400390 1.564866030 0.513291690 #END data_TH1_00196 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,-z _cell_length_a 55.0389 _cell_length_b 6.908 _cell_length_c 10.4498 _cell_angle_alpha 90.0 _cell_angle_beta 139.4838 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.374479810 0.932341520 0.563202260 C2 C 0.250068090 1.326589950 0.307651360 C3 C 0.466498720 1.233888750 1.109243870 C4 C 0.312103160 0.913695140 0.438815380 C5 C 0.282324590 1.014763200 0.377544060 C6 C 0.525241660 1.033993410 1.459751100 C7 C 0.407784070 1.227528700 0.759931640 C8 C 0.497305910 1.347227160 1.291961020 C9 C 0.281327810 1.218434120 0.372017300 C10 C 0.466776620 1.030158620 1.111912740 C11 C 0.224326940 1.008875060 0.261785870 C12 C 0.310512040 1.320237560 0.428594950 C13 C 0.373964600 1.015010140 0.425560270 C14 C 0.437418130 0.924155120 0.937755200 C15 C 0.373299070 1.308820080 0.554325300 C16 C 0.339599050 1.221838010 0.488443920 C17 C 0.373567020 1.008602100 0.194208630 C18 C 0.340259540 1.017289180 0.493302910 C19 C 0.374089550 0.909510340 0.314251110 C20 C 0.408405780 1.022977760 0.764641110 C21 C 0.372370190 1.318329970 0.061951110 C22 C 0.436463150 1.330749610 0.930054110 C23 C 0.372811610 1.316026880 0.303405800 C24 C 0.373322960 1.219558510 0.420661300 C25 C 0.372925000 1.212247970 0.187979530 C26 C 0.373187260 0.998820870 -0.037358250 C27 C 0.526679800 1.229901030 1.467326320 C28 C 0.221677460 1.204441790 0.253093770 C29 C 0.372559670 1.194251000 -0.050092470 N1 N 0.496371680 0.935239950 1.288476950 N2 N 0.253569540 0.914972260 0.321825110 N3 N 0.373680980 0.906859580 0.080472200 H1 H 0.374975560 0.774523470 0.566931960 H2 H 0.496513560 0.789459190 1.290045580 H3 H 0.312608430 0.756497310 0.442557980 H4 H 0.254340840 0.769244210 0.325904210 H5 H 0.308926570 1.476941800 0.422722480 H6 H 0.437900030 0.766955050 0.941399930 H7 H 0.372805440 1.466399840 0.550616090 H8 H 0.374585940 0.752313050 0.318010020 H9 H 0.437077160 1.487636990 0.932919120 H10 H 0.372314810 1.472657860 0.295350360 H11 H 0.374141190 0.761151980 0.085158160 H12 H 0.372183410 1.262724830 -0.144667200 H13 H 0.198188810 1.274475580 0.204968550 H14 H 0.549902660 1.303832740 1.605137240 H15 H 0.203511290 0.915762260 0.221826850 H16 H 0.546798120 0.944417530 1.588461560 H17 H 0.373336630 0.904292490 -0.119460880 O1 O 0.497568680 1.524913210 1.292677880 O2 O 0.371818620 1.495824570 0.054542380 O3 O 0.248698730 1.504139930 0.301881210 #END data_TH1_00197 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,-z _cell_length_a 27.5476 _cell_length_b 6.9077 _cell_length_c 17.6175 _cell_angle_alpha 90.0 _cell_angle_beta 67.6023 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.224445040 0.501354830 0.765799820 C2 C 0.027312320 0.081183130 0.881810100 C3 C 0.302388310 0.220840210 0.531846300 C4 C 0.122769680 0.506830820 0.825716570 C5 C 0.075670440 0.399563300 0.853425260 C6 C 0.347997180 0.433829870 0.387569960 C7 C 0.254618890 0.213937640 0.678713660 C8 C 0.328620680 0.114553720 0.453373050 C9 C 0.076724800 0.195845170 0.852735460 C10 C 0.300457010 0.424460540 0.533780220 C11 C -0.018736260 0.393215170 0.909006140 C12 C 0.125519270 0.100278270 0.823952120 C13 C 0.252534370 0.418134340 0.818383200 C14 C 0.275484100 0.523745360 0.608546240 C15 C 0.227466810 0.124928640 0.763884420 C16 C 0.171527630 0.204733570 0.796881930 C17 C 0.299312250 0.423584160 0.908841450 C18 C 0.169917100 0.409257960 0.797905180 C19 C 0.274705600 0.523148760 0.863369390 C20 C 0.252960110 0.418455680 0.679802220 C21 C 0.327074520 0.113382640 0.956073250 C22 C 0.279011720 0.117279650 0.605684610 C23 C 0.278221870 0.116683400 0.861793490 C24 C 0.254191560 0.213614110 0.817372180 C25 C 0.301233920 0.219960550 0.908363020 C26 C 0.346138480 0.432407060 0.999430630 C27 C 0.351240880 0.238412870 0.381448900 C28 C -0.020475450 0.197246180 0.909965980 C29 C 0.349350860 0.236970510 1.001610470 N1 N 0.323495250 0.525981140 0.461016130 N2 N 0.027592970 0.493209980 0.881767260 N3 N 0.321996900 0.524833170 0.954721140 H1 H 0.223178180 0.659151130 0.766599270 H2 H 0.322067450 0.671670450 0.462543220 H3 H 0.121525480 0.664009420 0.826500110 H4 H 0.026931300 0.638984100 0.882201830 H5 H 0.124996090 -0.056634880 0.824199300 H6 H 0.274212450 0.680921080 0.609372150 H7 H 0.228731490 -0.032629050 0.763080120 H8 H 0.273439950 0.680325080 0.864148120 H9 H 0.281172960 -0.039336250 0.602127800 H10 H 0.280366180 -0.039943370 0.862700110 H11 H 0.320576450 0.670525880 0.954973880 H12 H 0.368717450 0.168123040 1.037571510 H13 H -0.057760920 0.122314780 0.931886090 H14 H 0.370889450 0.169787330 0.322435760 H15 H -0.053816270 0.481863500 0.929686110 H16 H 0.364560820 0.528197170 0.334832690 H17 H 0.362448950 0.526574580 1.032850790 O1 O 0.330707470 -0.062922350 0.450408270 O2 O 0.329173460 -0.064098380 0.956427420 O3 O 0.027407810 -0.096513350 0.881669390 #END data_TH1_00198 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 +z,+x,+y 3 +y,+z,+x 4 -x,-y,-z 5 -z,-x,-y 6 -y,-z,-x _cell_length_a 28.4242 _cell_length_b 28.4242 _cell_length_c 28.4242 _cell_angle_alpha 119.3512 _cell_angle_beta 119.3512 _cell_angle_gamma 119.3512 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.495378280 0.746895080 0.393655470 C2 C 0.219820130 0.302125550 -0.072063890 C3 C 0.182754270 0.414786560 0.206689070 C4 C 0.573958260 0.740918680 0.375412140 C5 C 0.501288680 0.627734090 0.257271790 C6 C 0.375320410 0.597327730 0.477036570 C7 C 0.196307500 0.439622300 0.141217910 C8 C 0.065708720 0.291154270 0.131791220 C9 C 0.298171480 0.423005270 0.054005160 C10 C 0.386319680 0.619545740 0.409362850 C11 C 0.562900440 0.610673660 0.228930990 C12 C 0.168141540 0.332419700 -0.030085840 C13 C 0.384378020 0.688040590 0.289436110 C14 C 0.495852490 0.735352130 0.478743570 C15 C 0.119291150 0.368720030 0.018317180 C16 C 0.238802790 0.442652230 0.084992050 C17 C 0.342270380 0.735756180 0.258635370 C18 C 0.443120320 0.648130680 0.288932240 C19 C 0.465924040 0.814306150 0.376335510 C20 C 0.400649120 0.645100440 0.345125770 C21 C 0.006681650 0.446912930 -0.070227520 C22 C 0.089637410 0.326828340 0.073769000 C23 C 0.059567140 0.406181890 -0.029152390 C24 C 0.180026370 0.482584020 0.085495080 C25 C 0.138538240 0.531446560 0.055376790 C26 C 0.303459940 0.786918580 0.231152320 C27 C 0.179361060 0.399895860 0.284229010 C28 C 0.369490100 0.413421730 0.032753780 C29 C 0.106530270 0.592056760 0.035008690 N1 N 0.477550690 0.705688580 0.539816290 N2 N 0.628897560 0.716464060 0.339618990 N3 N 0.419566080 0.858668310 0.341414520 H1 H 0.653032950 0.905423360 0.550997100 H2 H 0.623220100 0.852223970 0.684771160 H3 H 0.730983350 0.898827670 0.532142940 H4 H 0.774175450 0.862970510 0.485093420 H5 H 0.012652770 0.174574650 -0.186959310 H6 H 0.652891370 0.893263300 0.635454610 H7 H -0.038124230 0.210429500 -0.138784120 H8 H 0.622964330 0.972204940 0.533065990 H9 H -0.067225940 0.168889580 -0.081293550 H10 H -0.097818250 0.249624670 -0.186009130 H11 H 0.565382840 1.004810290 0.486881930 H12 H 0.018640200 0.539854550 -0.048189520 H13 H 0.321883220 0.333855750 -0.050787660 H14 H 0.102631510 0.318264130 0.239198500 H15 H 0.676194710 0.695845050 0.309316790 H16 H 0.462197720 0.680622980 0.592355640 H17 H 0.380212280 0.896913680 0.311848470 O1 O -0.111887310 0.112405070 -0.044349640 O2 O -0.171318970 0.269201530 -0.247699430 O3 O 0.043243600 0.123446670 -0.249548910 #END data_TH1_00199 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,+z 3 1/4-x,1/4+y,1/4+z 4 1/4+x,1/4-y,1/4+z 5 +x,1/2+y,1/2+z 6 -x,1/2-y,1/2+z 7 1/4-x,3/4+y,3/4+z 8 1/4+x,3/4-y,3/4+z 9 1/2+x,+y,1/2+z 10 1/2-x,-y,1/2+z 11 3/4-x,1/4+y,3/4+z 12 3/4+x,1/4-y,3/4+z 13 1/2+x,1/2+y,+z 14 1/2-x,1/2-y,+z 15 3/4-x,3/4+y,1/4+z 16 3/4+x,3/4-y,1/4+z _cell_length_a 71.9922 _cell_length_b 20.3633 _cell_length_c 6.9001 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.311606350 0.472322640 0.298136940 C2 C 0.249765540 0.595278690 -0.099921760 C3 C 0.357275510 0.563290400 -0.004751030 C4 C 0.280566980 0.536362530 0.315078160 C5 C 0.265766110 0.565724680 0.213091610 C6 C 0.386370060 0.623210760 0.194708240 C7 C 0.328163590 0.504377460 0.002265320 C8 C 0.372567060 0.593670730 -0.118551230 C9 C 0.265302250 0.564484800 0.009200080 C10 C 0.357382290 0.564537100 0.199193860 C11 C 0.236907540 0.625190580 0.217382540 C12 C 0.279839340 0.533487340 -0.091893760 C13 C 0.311423290 0.402565690 0.216699300 C14 C 0.342810130 0.535564270 0.305635510 C15 C 0.311078180 0.469361740 -0.078731320 C16 C 0.294296530 0.504806700 0.007402560 C17 C 0.311327310 0.284675430 0.225361010 C18 C 0.294592930 0.506394990 0.212163670 C19 C 0.311519400 0.345422140 0.323412820 C20 C 0.328440730 0.505968520 0.207028160 C21 C 0.310836140 0.218580610 -0.083474610 C22 C 0.342398480 0.532678080 -0.101383200 C23 C 0.310948150 0.341584530 -0.083512310 C24 C 0.311136300 0.400918230 0.011939930 C25 C 0.311040580 0.282348240 0.021518160 C26 C 0.311239800 0.166645640 0.237402630 C27 C 0.387112890 0.623721350 -0.001424690 C28 C 0.235620080 0.625731030 0.021557240 C29 C 0.310961950 0.160968710 0.041849090 N1 N 0.372041200 0.594700570 0.293886580 N2 N 0.251442860 0.596278860 0.312182570 N3 N 0.311419580 0.226300640 0.328336280 H1 H 0.311828140 0.473566610 0.456118290 H2 H 0.372089370 0.595534350 0.439821660 H3 H 0.280793600 0.537592270 0.472438950 H4 H 0.251803670 0.597110920 0.458070000 H5 H 0.279075160 0.533379410 -0.248790520 H6 H 0.343025170 0.536791620 0.462998370 H7 H 0.310857400 0.468124470 -0.236474210 H8 H 0.311741590 0.346678440 0.480772460 H9 H 0.342726770 0.532546040 -0.258445030 H10 H 0.310727590 0.338125570 -0.240262960 H11 H 0.311625040 0.228081600 0.474182630 H12 H 0.310826820 0.113058280 -0.025793030 H13 H 0.223943950 0.649017230 -0.049192200 H14 H 0.398638110 0.646686820 -0.075692380 H15 H 0.226535710 0.647547140 0.310008270 H16 H 0.397044210 0.645279720 0.284141380 H17 H 0.311336690 0.124415490 0.332847640 O1 O 0.372724350 0.593110520 -0.296430530 O2 O 0.310591100 0.215520050 -0.261121120 O3 O 0.249112170 0.594734690 -0.277678340 #END data_TH1_00200 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,-z _cell_length_a 12.0432 _cell_length_b 6.9162 _cell_length_c 17.1734 _cell_angle_alpha 90.0 _cell_angle_beta 67.8386 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.625922220 0.552167690 0.215585180 C2 C 1.009884740 0.152414380 0.275065900 C3 C 0.320655370 0.259547950 0.395849480 C4 C 0.820139880 0.567812520 0.246628280 C5 C 0.911989770 0.465434470 0.260834880 C6 C 0.129099640 0.464648800 0.510131260 C7 C 0.513862590 0.260445830 0.281213920 C8 C 0.218351190 0.149213600 0.456205530 C9 C 0.913482150 0.261943190 0.260171430 C10 C 0.321464320 0.463047790 0.395988810 C11 C 1.092478150 0.468545650 0.289692540 C12 C 0.821878250 0.161647920 0.245115410 C13 C 0.632977600 0.468023280 0.131600450 C14 C 0.418941740 0.566190760 0.338460940 C15 C 0.626621150 0.176053000 0.214040490 C16 C 0.732158640 0.261327470 0.231240750 C17 C 0.644683500 0.471771420 -0.011112200 C18 C 0.731719960 0.465679500 0.232069380 C19 C 0.638543560 0.572116650 0.061870090 C20 C 0.513547860 0.464797290 0.282017160 C21 C 0.651583300 0.160910570 -0.089426870 C22 C 0.418644040 0.160018790 0.337405870 C23 C 0.639364230 0.165978560 0.059426480 C24 C 0.633361130 0.263671720 0.130714350 C25 C 0.645136180 0.268306000 -0.012826470 C26 C 0.656374670 0.478886320 -0.154006210 C27 C 0.122711870 0.269120990 0.513323370 C28 C 1.099176600 0.273070540 0.289893780 C29 C 0.657148830 0.283551930 -0.159818450 N1 N 0.224908130 0.560596370 0.453579450 N2 N 1.002240880 0.563740420 0.275688620 N3 N 0.650359710 0.572084470 -0.082308620 H1 H 0.625626480 0.709833320 0.216236620 H2 H 0.225674460 0.706207020 0.453566590 H3 H 0.819809430 0.724859150 0.247274360 H4 H 1.000991930 0.709342810 0.276139780 H5 H 0.825572460 0.005042950 0.245021060 H6 H 0.418686250 0.723237910 0.339086870 H7 H 0.626911650 0.018625650 0.213396860 H8 H 0.638239190 0.729162690 0.062541680 H9 H 0.415297490 0.003385590 0.338911120 H10 H 0.639868850 0.009449000 0.056090170 H11 H 0.650022990 0.717665590 -0.080941540 H12 H 0.661962530 0.214078830 -0.217427140 H13 H 1.171700570 0.201993040 0.301177080 H14 H 0.045690080 0.197439540 0.558809550 H15 H 1.157974780 0.560560340 0.300572110 H16 H 0.058942760 0.556114580 0.552040370 H17 H 0.660452500 0.572356770 -0.205623860 O1 O 0.215982120 -0.028224220 0.457094320 O2 O 0.652043040 -0.016449160 -0.092161640 O3 O 1.012740440 -0.025002350 0.274765640 #END data_TH1_00201 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 -x,-y,-z 4 +x,-y,1/2+z _cell_length_a 20.8145 _cell_length_b 6.9081 _cell_length_c 20.8759 _cell_angle_alpha 90.0 _cell_angle_beta 120.1247 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.749271860 0.248970860 0.593677780 C2 C 0.749159220 -0.144263400 0.839067640 C3 C 0.565042800 -0.041158480 0.410706830 C4 C 0.749403480 0.268178120 0.717643280 C5 C 0.749364700 0.167351600 0.776349720 C6 C 0.450206900 0.165958080 0.295581440 C7 C 0.681272540 -0.042051260 0.526659150 C8 C 0.503293110 -0.150673220 0.349396540 C9 C 0.749195990 -0.036360210 0.777450190 C10 C 0.565924330 0.162571340 0.411030150 C11 C 0.749429920 0.173761650 0.891563400 C12 C 0.749058620 -0.138448980 0.719048490 C13 C 0.816849680 0.161755310 0.593943850 C14 C 0.624767470 0.264930550 0.469448700 C15 C 0.748950740 -0.127588670 0.594397690 C16 C 0.749093140 -0.040285230 0.661704090 C17 C 0.932287600 0.160436180 0.594078020 C18 C 0.749268560 0.164307370 0.661275260 C19 C 0.873680650 0.263478830 0.593815310 C20 C 0.681484090 0.162541380 0.526307150 C21 C 0.994328500 -0.153529820 0.594749350 C22 C 0.623796670 -0.141712480 0.469593910 C23 C 0.873961500 -0.143167150 0.594594900 C24 C 0.816713090 -0.042839590 0.594335000 C25 C 0.932824820 -0.043301080 0.594469900 C26 C 1.047883110 0.162480540 0.594190490 C27 C 0.445987160 -0.029738780 0.291903490 C28 C 0.749271910 -0.021829300 0.895981250 C29 C 1.051768320 -0.033262910 0.594569350 N1 N 0.508025960 0.261129260 0.353004500 N2 N 0.749481790 0.267424740 0.833890440 N3 N 0.990286480 0.258323150 0.593948180 H1 H 0.749402980 0.406823070 0.593374460 H2 H 0.508770550 0.406902670 0.353348320 H3 H 0.749531760 0.425410060 0.717318400 H4 H 0.749598150 0.413181820 0.832987680 H5 H 0.748922140 -0.295176850 0.721520940 H6 H 0.624921420 0.422163200 0.469170030 H7 H 0.748813740 -0.285202140 0.594697860 H8 H 0.873791880 0.420711430 0.593508170 H9 H 0.621482490 -0.298497550 0.467710100 H10 H 0.876005320 -0.299977620 0.594892590 H11 H 0.989788280 0.404103770 0.593666830 H12 H 1.098068140 -0.104855350 0.594746730 H13 H 0.749231360 -0.091669010 0.942329450 H14 H 0.399510770 -0.100789470 0.245736280 H15 H 0.749525430 0.267084280 0.933307010 H16 H 0.408177130 0.258181330 0.253404200 H17 H 1.090018360 0.254213520 0.594053020 O1 O 0.501505180 -0.328295270 0.348117300 O2 O 0.995795360 -0.331171040 0.595069070 O3 O 0.748988900 -0.321842950 0.841020980 #END data_TH1_00202 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,+z 3 1/4-x,1/4+y,1/4+z 4 1/4+x,1/4-y,1/4+z 5 +x,1/2+y,1/2+z 6 -x,1/2-y,1/2+z 7 1/4-x,3/4+y,3/4+z 8 1/4+x,3/4-y,3/4+z 9 1/2+x,+y,1/2+z 10 1/2-x,-y,1/2+z 11 3/4-x,1/4+y,3/4+z 12 3/4+x,1/4-y,3/4+z 13 1/2+x,1/2+y,+z 14 1/2-x,1/2-y,+z 15 3/4-x,3/4+y,1/4+z 16 3/4+x,3/4-y,1/4+z _cell_length_a 61.686 _cell_length_b 24.8668 _cell_length_c 6.9024 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.942636940 0.859727340 0.874127650 C2 C 0.922382300 1.058954140 1.271660470 C3 C 0.898894280 0.752233160 1.170439390 C4 C 0.932065800 0.960410220 0.856930990 C5 C 0.927228690 1.008072880 0.958791170 C6 C 0.871006960 0.684499080 0.966888720 C7 C 0.926785310 0.820402800 1.167568270 C8 C 0.884253710 0.716213250 1.282035180 C9 C 0.927454180 1.008929710 1.162671120 C10 C 0.898778980 0.752373380 0.966530020 C11 C 0.917406290 1.101656250 0.954260530 C12 C 0.932580810 0.961479380 1.263881140 C13 C 0.964742820 0.844779650 0.958115370 C14 C 0.912734610 0.786692330 0.862189010 C15 C 0.943162930 0.860245540 1.250976910 C16 C 0.937305210 0.914923150 1.164708100 C17 C 1.002260610 0.819039760 0.953812550 C18 C 0.937022950 0.914610790 0.959957430 C19 C 0.983041640 0.831987280 0.853549630 C20 C 0.926508240 0.820144740 0.962817060 C21 C 1.022948520 0.805577670 1.264985070 C22 C 0.913153700 0.786878060 1.269164960 C23 C 0.983813500 0.832408110 1.260477930 C24 C 0.965040910 0.845052730 1.162865840 C25 C 1.002776110 0.819162850 1.157671950 C26 C 1.039825310 0.793248180 0.946135850 C27 C 0.870308580 0.682384110 1.162867260 C28 C 0.917337260 1.105208590 1.150067770 C29 C 1.041415600 0.792614000 1.141832520 N1 N 0.884727830 0.718235980 0.869774350 N2 N 0.922172630 1.054827570 0.859585050 N3 N 1.020946260 0.805983420 0.853029080 H1 H 0.942415470 0.859509640 0.716154140 H2 H 0.884672730 0.718402180 0.723868740 H3 H 0.931846360 0.960175420 0.699577970 H4 H 0.922019720 1.054121770 0.713705990 H5 H 0.932613390 0.963460830 1.420765320 H6 H 0.912519580 0.786489330 0.704834780 H7 H 0.943382340 0.860462070 1.408711760 H8 H 0.982815150 0.831770700 0.696197070 H9 H 0.912850200 0.785808230 1.426141140 H10 H 0.984740590 0.832134610 1.417302910 H11 H 1.020540490 0.805920050 0.707166600 H12 H 1.056583240 0.782364480 1.211221620 H13 H 0.913497230 1.142843650 1.220717230 H14 H 0.859270170 0.655260130 1.235475990 H15 H 0.913703680 1.135580270 0.861551930 H16 H 0.860773610 0.659680800 0.875958470 H17 H 1.053365920 0.783735500 0.852283540 O1 O 0.884107960 0.715509060 1.459847130 O2 O 1.023724440 0.805443600 1.442683780 O3 O 0.922486490 1.060513770 1.449403990 #END data_TH1_00203 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 6.9096 _cell_length_b 10.4868 _cell_length_c 64.442 _cell_angle_alpha 90.0 _cell_angle_beta 146.3922 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.571103730 0.568455740 0.375908050 C2 C 1.152934590 0.808657030 0.501205970 C3 C -0.441050070 0.749791720 0.284093660 C4 C 1.079337050 0.691425600 0.438757140 C5 C 1.211892570 0.748852260 0.468747000 C6 C -0.694572070 0.865319420 0.225519910 C7 C 0.018624470 0.634211420 0.342659520 C8 C -0.792301770 0.810476610 0.253353640 C9 C 1.015849190 0.748409680 0.469724770 C10 C -0.239351240 0.750233130 0.283836570 C11 C 1.672989570 0.863148950 0.527182680 C12 C 0.684892530 0.689772600 0.440307360 C13 C 0.488018830 0.433802640 0.376071480 C14 C 0.093375880 0.692380410 0.313130790 C15 C 0.203530960 0.566351310 0.377048700 C16 C 0.555094050 0.633681970 0.411013960 C17 C 0.490078440 0.204822620 0.375884310 C18 C 0.754655210 0.634786060 0.410375090 C19 C 0.588964850 0.321820510 0.375669990 C20 C 0.218489830 0.635320090 0.342059560 C21 C 0.185412190 0.079479220 0.376732190 C22 C -0.306073330 0.690718750 0.314043240 C23 C 0.192047580 0.318304510 0.376901480 C24 C 0.288307630 0.432584060 0.376691130 C25 C 0.291230230 0.202275380 0.376501070 C26 C 0.495364780 -0.024460830 0.375678870 C27 C -0.901692880 0.868246860 0.224066100 C28 C 1.498029470 0.866052660 0.529826660 C29 C 0.304410400 -0.033592090 0.376265110 N1 N -0.372870140 0.808445000 0.254326200 N2 N 1.537467480 0.806656440 0.497731820 N3 N 0.587274100 0.090486140 0.375487460 H1 H 0.725182580 0.569343270 0.375429120 H2 H -0.228103220 0.808646550 0.254199050 H3 H 1.232720610 0.692291730 0.438268560 H4 H 1.677282230 0.806867230 0.496973710 H5 H 0.540481880 0.691059180 0.441884410 H6 H 0.246943220 0.693241470 0.312665600 H7 H 0.049674380 0.565474470 0.377525550 H8 H 0.742418630 0.322738070 0.375190440 H9 H -0.467789290 0.692002480 0.313415310 H10 H 0.039024430 0.313104450 0.377370550 H11 H 0.729549920 0.092533680 0.375045920 H12 H 0.235822050 -0.125960950 0.376398930 H13 H 1.612283030 0.911499810 0.553483320 H14 H -1.154959700 0.914004890 0.200895060 H15 H 1.929566810 0.905252950 0.548167410 H16 H -0.771374090 0.907711900 0.204027170 H17 H 0.586088330 -0.107377970 0.375326260 O1 O -0.972114930 0.811124850 0.253074110 O2 O 0.011971570 0.075254930 0.377256590 O3 O 0.985962990 0.809304070 0.502562650 #END data_TH1_00204 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 10.7683 _cell_length_b 10.6552 _cell_length_c 21.593 _cell_angle_alpha 90.0 _cell_angle_beta 74.8556 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.919717710 0.815350570 0.645679380 C2 C 0.641312000 0.802847780 0.914624580 C3 C 0.881116610 0.427984680 0.595676970 C4 C 0.743093040 0.908309500 0.739775890 C5 C 0.677591640 0.902238160 0.805413060 C6 C 0.793860560 0.362347370 0.489351340 C7 C 0.935420650 0.589021000 0.662861550 C8 C 0.870199720 0.292576430 0.581281270 C9 C 0.709707650 0.810162570 0.845335710 C10 C 0.848331280 0.521542230 0.556724140 C11 C 0.515238030 0.983387160 0.895069940 C12 C 0.808293190 0.723975480 0.818842370 C13 C 1.059821920 0.823957840 0.648368720 C14 C 0.859076270 0.649662410 0.570820780 C15 C 0.980907940 0.644251120 0.718441050 C16 C 0.872322630 0.729756350 0.754790700 C17 C 1.274974450 0.905640590 0.624426370 C18 C 0.839131270 0.822693320 0.715227840 C19 C 1.148943490 0.910625250 0.616819720 C20 C 0.902188970 0.682035850 0.623351700 C21 C 1.442006970 0.807394230 0.672032730 C22 C 0.924877810 0.464020420 0.649027990 C23 C 1.216189240 0.726303600 0.695264500 C24 C 1.093138800 0.731021910 0.687894120 C25 C 1.309402950 0.813575190 0.663646220 C26 C 1.489890160 0.988951440 0.599789490 C27 C 0.823785050 0.267792040 0.524821600 C28 C 0.541372310 0.897265910 0.936052120 C29 C 1.529242810 0.902898680 0.636763160 N1 N 0.805290430 0.485791830 0.504254970 N2 N 0.580510620 0.986909310 0.831617470 N3 N 1.366914050 0.991392800 0.593365340 H1 H 0.894062700 0.887071230 0.615177500 H2 H 0.781886360 0.552891790 0.476448090 H3 H 0.717566350 0.979731240 0.709376420 H4 H 0.557684910 1.052708590 0.802962460 H5 H 0.830711940 0.654234670 0.850841360 H6 H 0.833532540 0.721134120 0.540452240 H7 H 1.006516610 0.572632790 0.748895960 H8 H 1.123360080 0.982047190 0.586437690 H9 H 0.949350700 0.389746830 0.678059490 H10 H 1.245731520 0.656601740 0.725104540 H11 H 1.342068610 1.057186920 0.565325470 H12 H 1.627213950 0.903405340 0.640869330 H13 H 0.488013080 0.896907890 0.986004370 H14 H 0.813701310 0.171038360 0.511790560 H15 H 0.441373160 1.054250860 0.910108680 H16 H 0.759245020 0.345767680 0.447258690 H17 H 1.553304560 1.060603060 0.573240630 O1 O 0.898281200 0.209605570 0.614670080 O2 O 1.473916990 0.727817160 0.706001530 O3 O 0.667872300 0.723241700 0.950215050 #END data_TH1_00205 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,-z _cell_length_a 6.9084 _cell_length_b 14.0312 _cell_length_c 17.8598 _cell_angle_alpha 67.3377 _cell_angle_beta 89.5756 _cell_angle_gamma 102.4302 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.888208290 0.218560980 0.236875030 C2 C 0.421783070 0.119703700 0.539928820 C3 C 0.755173150 0.518150220 0.089685910 C4 C 0.868140490 0.164011960 0.393265810 C5 C 0.749878370 0.140511340 0.465668390 C6 C 1.056628510 0.697544840 0.002612980 C7 C 0.656866380 0.332620970 0.180340070 C8 C 0.698431480 0.618805680 0.040182920 C9 C 0.547967480 0.144332340 0.463970230 C10 C 0.956280080 0.512880450 0.092838160 C11 C 0.719931700 0.090110300 0.610867660 C12 C 0.465361500 0.171993190 0.388883050 C13 C 0.766363160 0.141694130 0.203648770 C14 C 1.008372310 0.417005680 0.139972560 C15 C 0.515396210 0.226207390 0.232084810 C16 C 0.580561360 0.194958990 0.318156830 C17 C 0.704497450 0.007552860 0.148781490 C18 C 0.783129240 0.190819860 0.320711540 C19 C 0.837305740 0.073677490 0.177982490 C20 C 0.859391200 0.328406400 0.182974330 C21 C 0.360968670 -0.058489470 0.115181790 C22 C 0.606302220 0.426263370 0.134300650 C23 C 0.434376930 0.081204760 0.172513170 C24 C 0.563784480 0.145804600 0.201028080 C25 C 0.502414290 0.010862950 0.145853890 C26 C 0.645885450 -0.126829810 0.093864010 C27 C 0.866279080 0.707992450 -0.003049250 C28 C 0.525010000 0.092309910 0.613469340 C29 C 0.449964250 -0.127564600 0.089448620 N1 N 1.102455510 0.603438340 0.048869790 N2 N 0.830770670 0.113289760 0.539649390 N3 N 0.771030410 -0.061742720 0.122497360 H1 H 1.044491890 0.215360360 0.238882800 H2 H 1.246257120 0.599486440 0.051212710 H3 H 1.023818350 0.160836530 0.395238160 H4 H 0.975277770 0.110611150 0.540721180 H5 H 0.309511050 0.174232330 0.389627690 H6 H 1.164022880 0.413780270 0.141990890 H7 H 0.359353010 0.229411390 0.230079590 H8 H 0.992987620 0.070514130 0.179985300 H9 H 0.452907720 0.432931520 0.130594850 H10 H 0.277986100 0.081860120 0.169477930 H11 H 0.915687410 -0.063978580 0.124645190 H12 H 0.354767110 -0.179988000 0.066494100 H13 H 0.441311600 0.073571250 0.670786890 H14 H 0.834840270 0.783531760 -0.040158450 H15 H 0.799124390 0.069932260 0.664854980 H16 H 1.183226780 0.762890300 -0.029052830 H17 H 0.714645440 -0.177568560 0.075035020 O1 O 0.523944440 0.625018920 0.036664140 O2 O 0.184253170 -0.056753720 0.112125680 O3 O 0.245472800 0.122628440 0.539711720 #END data_TH1_00206 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 36.0155 _cell_length_b 6.9032 _cell_length_c 27.8366 _cell_angle_alpha 90.0 _cell_angle_beta 65.6554 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.381496440 0.459286800 0.641806080 C2 C 0.478868670 0.837239810 0.443429000 C3 C 0.267179170 0.756071910 0.681798910 C4 C 0.430082480 0.432255640 0.542876690 C5 C 0.453394880 0.529429400 0.495374200 C6 C 0.194345310 0.552977190 0.709685900 C7 C 0.340051870 0.752825290 0.655159230 C8 C 0.228905910 0.867822550 0.695123110 C9 C 0.454393210 0.733169390 0.493295940 C10 C 0.266907150 0.552243560 0.683144140 C11 C 0.498571390 0.515751980 0.403334700 C12 C 0.431762980 0.838988700 0.539356430 C13 C 0.397791360 0.548373970 0.679533680 C14 C 0.303382550 0.447755050 0.670440990 C15 C 0.382824280 0.835981070 0.639009950 C16 C 0.408991630 0.744393050 0.585753150 C17 C 0.425061390 0.552836340 0.745036110 C18 C 0.408255640 0.539729660 0.587303020 C19 C 0.410835480 0.448158800 0.712490690 C20 C 0.339354510 0.548157990 0.656668200 C21 C 0.440885100 0.868611010 0.778065230 C22 C 0.304421440 0.854566430 0.667572210 C23 C 0.412418200 0.854967290 0.709826170 C24 C 0.398521740 0.753043110 0.678036000 C25 C 0.425948340 0.756665760 0.743925500 C26 C 0.452350030 0.553939220 0.810663690 C27 C 0.192490960 0.748888990 0.709168620 C28 C 0.500848950 0.711158130 0.398654310 C29 C 0.453997350 0.749863010 0.811509790 N1 N 0.230210320 0.455715150 0.697157620 N2 N 0.475688690 0.425680440 0.449979610 N3 N 0.438391740 0.456491620 0.778637250 H1 H 0.380938410 0.301378110 0.642977460 H2 H 0.230086620 0.309867250 0.698094950 H3 H 0.429517160 0.274968820 0.544060310 H4 H 0.474928110 0.279910350 0.451556380 H5 H 0.433167030 0.995635550 0.536453920 H6 H 0.302841400 0.290465300 0.671602270 H7 H 0.383379000 0.993650950 0.637839050 H8 H 0.410273080 0.290869740 0.713650460 H9 H 0.303604010 1.011485780 0.666914290 H10 H 0.413483660 1.011893450 0.709901220 H11 H 0.437729890 0.310642010 0.779368010 H12 H 0.465194850 0.822744010 0.837298080 H13 H 0.519222460 0.778108840 0.361198720 H14 H 0.163641970 0.821618200 0.719275970 H15 H 0.514685490 0.419752580 0.370520820 H16 H 0.167623050 0.462220310 0.720014560 H17 H 0.461956000 0.463319030 0.835220440 O1 O 0.228511660 1.045565600 0.694168190 O2 O 0.441885200 1.046361220 0.777681940 O3 O 0.480123260 1.014780600 0.440809430 #END data_TH1_00207 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,+z 3 1/4-x,1/4+y,1/4+z 4 1/4+x,1/4-y,1/4+z 5 +x,1/2+y,1/2+z 6 -x,1/2-y,1/2+z 7 1/4-x,3/4+y,3/4+z 8 1/4+x,3/4-y,3/4+z 9 1/2+x,+y,1/2+z 10 1/2-x,-y,1/2+z 11 3/4-x,1/4+y,3/4+z 12 3/4+x,1/4-y,3/4+z 13 1/2+x,1/2+y,+z 14 1/2-x,1/2-y,+z 15 3/4-x,3/4+y,1/4+z 16 3/4+x,3/4-y,1/4+z _cell_length_a 52.5564 _cell_length_b 31.3499 _cell_length_c 6.9086 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.542446800 0.372849480 0.366735940 C2 C 0.465891440 0.472597900 -0.034050580 C3 C 0.609901640 0.418412700 0.077226420 C4 C 0.503612970 0.423594510 0.382105770 C5 C 0.485303340 0.447451030 0.279472980 C6 C 0.652018230 0.447225650 0.284713760 C7 C 0.567309140 0.389474620 0.075949760 C8 C 0.632513970 0.433664830 -0.032079570 C9 C 0.485107760 0.447565580 0.075748060 C10 C 0.609612850 0.418412720 0.280944900 C11 C 0.449222060 0.494625970 0.282316380 C12 C 0.503470830 0.423504240 -0.024523210 C13 C 0.538767140 0.328322110 0.281387460 C14 C 0.588068110 0.403871680 0.383105640 C15 C 0.542497310 0.372528830 -0.009807350 C16 C 0.521356070 0.400202700 0.075404850 C17 C 0.532480370 0.252452450 0.283249020 C18 C 0.521340380 0.400360860 0.279989830 C19 C 0.535662760 0.291115940 0.384670000 C20 C 0.567267450 0.389640510 0.280533390 C21 C 0.529129080 0.211234800 -0.028986680 C22 C 0.588354350 0.403676800 -0.023517510 C23 C 0.535682660 0.290357800 -0.021941210 C24 C 0.538792540 0.328122980 0.076802420 C25 C 0.532468500 0.251812360 0.079540090 C26 C 0.526189580 0.176477650 0.288478670 C27 C 0.653532460 0.448064340 0.089039000 C28 C 0.447981670 0.496110460 0.086608860 C29 C 0.525995140 0.173647840 0.092855310 N1 N 0.630845520 0.432934510 0.379689930 N2 N 0.467212320 0.471168550 0.377754980 N3 N 0.529315850 0.214469230 0.382727770 H1 H 0.542426300 0.372985550 0.524581310 H2 H 0.630597500 0.432905730 0.525454910 H3 H 0.503599800 0.423722280 0.539331520 H4 H 0.467388620 0.471042180 0.523524900 H5 H 0.502811700 0.424262860 -0.181311680 H6 H 0.588039070 0.404001500 0.540331390 H7 H 0.542518950 0.372395840 -0.167414080 H8 H 0.535644960 0.291262180 0.541895400 H9 H 0.589177010 0.404082750 -0.180288360 H10 H 0.535586550 0.288791250 -0.178684780 H11 H 0.529330810 0.215001700 0.528485000 H12 H 0.523483740 0.143112660 0.022543690 H13 H 0.433520210 0.514972940 0.015341620 H14 H 0.670550740 0.459560140 0.018144650 H15 H 0.436082920 0.511870690 0.374337290 H16 H 0.667434580 0.457790190 0.377071930 H17 H 0.523889950 0.148911050 0.381366790 O1 O 0.633133180 0.433926630 -0.209689000 O2 O 0.529071580 0.210011030 -0.206574990 O3 O 0.465411000 0.473120300 -0.211672950 #END data_TH1_00208 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 6.904 _cell_length_b 15.7152 _cell_length_c 27.3373 _cell_angle_alpha 90.0 _cell_angle_beta 73.6414 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.851676270 0.250625630 0.914843430 C2 C 0.271601630 0.054336550 1.067969160 C3 C 0.541383720 0.491762440 0.931312260 C4 C 0.775006300 0.151340520 0.993595750 C5 C 0.629521390 0.104387760 1.030190250 C6 C 0.733810760 0.642881350 0.943628540 C7 C 0.554211910 0.339239590 0.919954440 C8 C 0.425190370 0.572573760 0.936757060 C9 C 0.426358320 0.103619270 1.029577580 C10 C 0.744097700 0.491025120 0.932307970 C11 C 0.546859260 0.012142840 1.103343920 C12 C 0.370079290 0.150444140 0.991876170 C13 C 0.825017490 0.215700790 0.864991290 C14 C 0.852840980 0.414022530 0.927101590 C15 C 0.477139100 0.250261750 0.912883130 C16 C 0.511864810 0.196309330 0.956130850 C17 C 0.926267150 0.156279220 0.780669390 C18 C 0.715388600 0.196536720 0.957171300 C19 C 0.976608100 0.186589970 0.824076440 C20 C 0.757708450 0.339386910 0.921017280 C21 C 0.669345380 0.123903500 0.733525600 C22 C 0.448315710 0.414456210 0.925039490 C23 C 0.572702530 0.185872810 0.821502040 C24 C 0.621555080 0.215483610 0.863898510 C25 C 0.724254540 0.155715150 0.779090480 C26 C 1.031011650 0.096793640 0.696242180 C27 C 0.538693590 0.648017760 0.942999930 C28 C 0.349199860 0.008712800 1.104887020 C29 C 0.839919540 0.094518710 0.692263560 N1 N 0.835279590 0.567202590 0.938488180 N2 N 0.684447800 0.058262630 1.067345600 N3 N 1.075090060 0.126569840 0.738872830 H1 H 1.008678810 0.250781190 0.915666760 H2 H 0.980340450 0.566526510 0.939188820 H3 H 0.931407420 0.151514870 0.994403100 H4 H 0.829897570 0.058907060 1.067713900 H5 H 0.212510630 0.148555130 0.992441990 H6 H 1.009229880 0.414146690 0.927919530 H7 H 0.320370700 0.250111690 0.912063780 H8 H 1.132981000 0.186758900 0.824907530 H9 H 0.292121770 0.417172660 0.924431000 H10 H 0.418672430 0.184604100 0.819092340 H11 H 1.219536160 0.127032700 0.740085190 H12 H 0.809910430 0.070595950 0.658021700 H13 H 0.244019670 -0.028352100 1.133854060 H14 H 0.462546290 0.708856850 0.947164490 H15 H 0.607281400 -0.021327210 1.130436950 H16 H 0.820564870 0.698221840 0.948225560 H17 H 1.159625240 0.075242190 0.665995490 O1 O 0.248318510 0.574538590 0.936000950 O2 O 0.494112810 0.122916220 0.731405020 O3 O 0.093711220 0.052883020 1.068083240 #END data_TH1_00209 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 6.9069 _cell_length_b 10.4758 _cell_length_c 37.252 _cell_angle_alpha 90.0 _cell_angle_beta 71.2941 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.751832680 0.069608370 0.874600320 C2 C 0.358271320 -0.419699900 0.875068280 C3 C 0.303560480 0.249056980 0.969563000 C4 C 0.772025240 -0.177282880 0.874178580 C5 C 0.671079750 -0.294358920 0.874313980 C6 C 0.413859850 0.363243310 1.027757790 C7 C 0.401606130 0.134723950 0.910124590 C8 C 0.140983890 0.309163060 1.001424070 C9 C 0.466305480 -0.296821450 0.874922810 C10 C 0.508964100 0.249398100 0.968587820 C11 C 0.678305200 -0.523882940 0.873980610 C12 C 0.363265570 -0.180629280 0.875399930 C13 C 0.721320920 0.136905140 0.840430920 C14 C 0.661878440 0.192131970 0.938231590 C15 C 0.373293110 0.067666250 0.875733670 C16 C 0.461541220 -0.066273010 0.875270220 C17 C 0.817534260 0.252573880 0.781681740 C18 C 0.667210180 -0.065141750 0.874654050 C19 C 0.871524970 0.194287830 0.811244550 C20 C 0.607306130 0.135738380 0.909489850 C21 C 0.554564600 0.313390820 0.750914480 C22 C 0.252565900 0.190667810 0.939774650 C23 C 0.463271040 0.192816530 0.812149030 C24 C 0.515682210 0.135887960 0.841027410 C25 C 0.613326430 0.252232410 0.781933090 C26 C 0.917259410 0.368445800 0.722843720 C27 C 0.213683850 0.366238450 1.030419480 C28 C 0.481718850 -0.532941430 0.874554880 C29 C 0.723910510 0.371496630 0.721370540 N1 N 0.558681830 0.306928890 0.997943780 N2 N 0.772072280 -0.408856740 0.873854500 N3 N 0.964871100 0.311130220 0.751910880 H1 H 0.910511970 0.070422080 0.874126990 H2 H 0.705749810 0.307063190 0.997187800 H3 H 0.930078870 -0.176429390 0.873708370 H4 H 0.918585130 -0.406869250 0.873421370 H5 H 0.205724980 -0.185770360 0.875867740 H6 H 0.819954770 0.192919130 0.937748200 H7 H 0.214848670 0.066853040 0.876209370 H8 H 1.029564980 0.195088860 0.810782960 H9 H 0.093100200 0.192020540 0.941361670 H10 H 0.307475910 0.194198940 0.811512740 H11 H 1.110892250 0.311262150 0.751788950 H12 H 0.691113830 0.417607850 0.697990500 H13 H 0.411821250 -0.625377080 0.874641640 H14 H 0.102747360 0.411526260 1.054370670 H15 H 0.772398030 -0.606925980 0.873588430 H16 H 0.470722590 0.405126180 1.049014740 H17 H 1.045010450 0.411082110 0.701162580 O1 O -0.038965150 0.309829300 1.002795550 O2 O 0.377356570 0.314139580 0.750625540 O3 O 0.179752320 -0.423850720 0.875608390 #END data_TH1_00210 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 6.9027 _cell_length_b 26.555 _cell_length_c 28.5281 _cell_angle_alpha 90.0 _cell_angle_beta 147.1437 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.585179690 0.584513950 0.749793680 C2 C 1.675598240 0.430829980 0.952123910 C3 C 0.051172900 0.567750640 0.508182520 C4 C 0.909874230 0.506459070 0.849645270 C5 C 1.177739850 0.469700710 0.898120220 C6 C -0.688014640 0.556993130 0.352330410 C7 C 0.580736520 0.578468210 0.663108540 C8 C -0.115009820 0.562151920 0.427352440 C9 C 1.392283850 0.469402920 0.901219740 C10 C -0.158167600 0.567665090 0.506607790 C11 C 1.491304550 0.397144290 0.991021470 C12 C 1.335910040 0.506357420 0.855189490 C13 C 0.796636440 0.633271650 0.786681230 C14 C 0.002256570 0.573009070 0.583651060 C15 C 0.978094310 0.584784860 0.754458020 C16 C 1.074589470 0.542261360 0.807841070 C17 C 1.003444210 0.716387610 0.847767080 C18 C 0.861007790 0.542138590 0.805276940 C19 C 0.791478250 0.674053000 0.815441010 C20 C 0.367432430 0.578323070 0.660625460 C21 C 1.441929080 0.761475100 0.884618610 C22 C 0.423696200 0.573250180 0.587848500 C23 C 1.216906960 0.674796510 0.820811210 C24 C 1.010184800 0.633446140 0.789235510 C25 C 1.217299910 0.717045090 0.850668090 C26 C 1.206974860 0.799622280 0.908880670 C27 C -0.502276050 0.556765900 0.349345450 C28 C 1.706641920 0.394743570 0.996710930 C29 C 1.418431070 0.802680590 0.913448960 N1 N -0.524702590 0.562244450 0.428111040 N2 N 1.233781000 0.433279150 0.943468020 N3 N 1.004345700 0.758021230 0.877185930 H1 H 0.420461040 0.584398840 0.747835340 H2 H -0.673975910 0.562194450 0.427135110 H3 H 0.745735480 0.506357050 0.847675030 H4 H 1.079945130 0.433561760 0.941154930 H5 H 1.505477080 0.505099220 0.858882100 H6 H -0.161708860 0.572896440 0.581731650 H7 H 1.142545600 0.584897100 0.756408040 H8 H 0.627357800 0.673927530 0.813476060 H9 H 0.577350710 0.573167170 0.586877650 H10 H 1.384390500 0.676480040 0.823901830 H11 H 0.851120240 0.757469370 0.875049300 H12 H 1.575600880 0.836119260 0.938851600 H13 H 1.907952900 0.365691260 1.034865970 H14 H -0.639241990 0.552536670 0.288362170 H15 H 1.510434280 0.370676830 1.023691070 H16 H -0.975741300 0.553040390 0.295069810 H17 H 1.186072930 0.829843270 0.929985270 O1 O 0.062922090 0.562120190 0.427382540 O2 O 1.630105320 0.762781770 0.887657600 O3 O 1.865340980 0.429927370 0.955615410 #END data_TH1_00211 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,+z 3 1/4-x,1/4+y,1/4+z 4 1/4+x,1/4-y,1/4+z 5 +x,1/2+y,1/2+z 6 -x,1/2-y,1/2+z 7 1/4-x,3/4+y,3/4+z 8 1/4+x,3/4-y,3/4+z 9 1/2+x,+y,1/2+z 10 1/2-x,-y,1/2+z 11 3/4-x,1/4+y,3/4+z 12 3/4+x,1/4-y,3/4+z 13 1/2+x,1/2+y,+z 14 1/2-x,1/2-y,+z 15 3/4-x,3/4+y,1/4+z 16 3/4+x,3/4-y,1/4+z _cell_length_a 22.5691 _cell_length_b 38.5327 _cell_length_c 11.717 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.613001700 0.229594300 0.447491290 C2 C 0.518521450 0.367068320 0.533941620 C3 C 0.455993750 0.168295820 0.506214670 C4 C 0.598686840 0.293208480 0.381672990 C5 C 0.575043820 0.326279020 0.405742070 C6 C 0.417527970 0.119187400 0.348015240 C7 C 0.526885910 0.212139970 0.561519970 C8 C 0.401491680 0.148086140 0.532065650 C9 C 0.543651100 0.332303110 0.507629860 C10 C 0.487725090 0.162908760 0.404330720 C11 C 0.559949320 0.385715110 0.350276840 C12 C 0.536128820 0.304824700 0.585401990 C13 C 0.650375430 0.222651150 0.553769040 C14 C 0.539357050 0.182217470 0.380706320 C15 C 0.555149530 0.240050980 0.636418080 C16 C 0.559171380 0.272530520 0.562051070 C17 C 0.736815050 0.206688030 0.661129920 C18 C 0.590609660 0.266829550 0.459421220 C19 C 0.708592550 0.211962320 0.555180010 C20 C 0.558340550 0.206473720 0.458888620 C21 C 0.735344830 0.206770660 0.876243570 C22 C 0.476503040 0.193269270 0.584436420 C23 C 0.646588930 0.223168240 0.759781150 C24 C 0.618971220 0.228327270 0.656453060 C25 C 0.706047570 0.212247890 0.764005040 C26 C 0.823889720 0.190602090 0.766953310 C27 C 0.384986890 0.123089110 0.444291160 C28 C 0.529340690 0.393237730 0.446580860 C29 C 0.796858260 0.195476080 0.868906680 N1 N 0.467432640 0.138315190 0.327513900 N2 N 0.582363500 0.353368500 0.329356640 N3 N 0.795323170 0.195938270 0.665552790 H1 H 0.637250700 0.225210580 0.368291440 H2 H 0.490206880 0.134502970 0.254667800 H3 H 0.622841970 0.288830550 0.302792500 H4 H 0.604838060 0.348999120 0.256503600 H5 H 0.511743990 0.310301580 0.663046290 H6 H 0.563525110 0.177859860 0.301828250 H7 H 0.530933010 0.244427520 0.715493750 H8 H 0.732732510 0.207595920 0.476275390 H9 H 0.451084250 0.196796690 0.662072990 H10 H 0.624132570 0.227218530 0.840470600 H11 H 0.817253010 0.191975370 0.591837480 H12 H 0.820656950 0.191032180 0.947682380 H13 H 0.512158190 0.419087750 0.460660090 H14 H 0.345705950 0.107563690 0.458031260 H15 H 0.568432400 0.404813510 0.284440250 H16 H 0.405962930 0.100754560 0.281868450 H17 H 0.869550110 0.182220500 0.759806600 O1 O 0.373200970 0.152408660 0.620403270 O2 O 0.709270850 0.211468030 0.966875080 O3 O 0.490999260 0.372837220 0.622286490 #END data_TH1_00212 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,+z 3 1/4-x,1/4+y,1/4+z 4 1/4+x,1/4-y,1/4+z 5 +x,1/2+y,1/2+z 6 -x,1/2-y,1/2+z 7 1/4-x,3/4+y,3/4+z 8 1/4+x,3/4-y,3/4+z 9 1/2+x,+y,1/2+z 10 1/2-x,-y,1/2+z 11 3/4-x,1/4+y,3/4+z 12 3/4+x,1/4-y,3/4+z 13 1/2+x,1/2+y,+z 14 1/2-x,1/2-y,+z 15 3/4-x,3/4+y,1/4+z 16 3/4+x,3/4-y,1/4+z _cell_length_a 20.3298 _cell_length_b 72.8957 _cell_length_c 6.9042 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.475211370 0.562257440 0.652224940 C2 C 0.596625020 0.501488560 1.059790640 C3 C 0.565171360 0.607590070 0.954111060 C4 C 0.539364100 0.531582900 0.640291080 C5 C 0.568329630 0.517043940 0.744545920 C6 C 0.626052200 0.636156900 0.754360610 C7 C 0.506141040 0.578841240 0.947569050 C8 C 0.595163650 0.622778820 1.067564270 C9 C 0.566255920 0.516748660 0.948290160 C10 C 0.567251430 0.607532660 0.750345110 C11 C 0.627853600 0.488533710 0.744899830 C12 C 0.534824350 0.531189340 1.046937400 C13 C 0.405012490 0.562149760 0.731149310 C14 C 0.538640170 0.593060060 0.644231940 C15 C 0.470708840 0.562036870 1.028768300 C16 C 0.506529810 0.545390950 0.945425190 C17 C 0.286972010 0.562061770 0.718324810 C18 C 0.508955700 0.545520120 0.740839050 C19 C 0.348214230 0.562166170 0.622477930 C20 C 0.508569670 0.578951380 0.742982960 C21 C 0.219513670 0.561830780 1.024643280 C22 C 0.534089790 0.592978620 1.050896860 C23 C 0.342711020 0.561927140 1.029029640 C24 C 0.402527390 0.562029880 0.935730780 C25 C 0.283809830 0.561941510 0.921966300 C26 C 0.168805590 0.561979460 0.702117100 C27 C 0.625765560 0.637046920 0.950307770 C28 C 0.627594410 0.487418430 0.940718940 C29 C 0.162322200 0.561861740 0.897355680 N1 N 0.597875130 0.621930310 0.655500640 N2 N 0.599309440 0.502816100 0.647865680 N3 N 0.228925320 0.562077520 0.613345730 H1 H 0.477101580 0.562350300 0.494379840 H2 H 0.599305100 0.621861360 0.509694010 H3 H 0.541237540 0.531681010 0.483065190 H4 H 0.600738070 0.503055930 0.502079160 H5 H 0.534075390 0.530559850 1.203786560 H6 H 0.540511230 0.593146720 0.487004890 H7 H 0.468826300 0.561944830 1.186375250 H8 H 0.350114260 0.562259910 0.465254500 H9 H 0.533318030 0.593428140 1.207814190 H10 H 0.338607340 0.561834770 1.185566330 H11 H 0.231303890 0.562163870 0.467647540 H12 H 0.114060500 0.561787830 0.963264200 H13 H 0.650607460 0.475941160 1.013269020 H14 H 0.648485570 0.648485480 1.024324480 H15 H 0.650603810 0.478214290 0.654042700 H16 H 0.648539900 0.646624460 0.664835160 H17 H 0.126898220 0.562003910 0.605234650 O1 O 0.593877880 0.623076150 1.245284190 O2 O 0.215723800 0.561730880 1.202077310 O3 O 0.595354470 0.500985170 1.237459700 #END data_TH1_00213 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 6.9115 _cell_length_b 10.512 _cell_length_c 50.2932 _cell_angle_alpha 90.0 _cell_angle_beta 45.2092 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.084770870 0.077764240 0.124133160 C2 C 1.130410080 0.313263510 0.001111420 C3 C -0.110863880 0.260698340 0.217445280 C4 C 0.400704270 0.198729820 0.060938250 C5 C 0.657438710 0.255020040 0.031539240 C6 C -0.613741380 0.377899000 0.274289440 C7 C 0.193182500 0.143788810 0.159197090 C8 C -0.164433250 0.321897770 0.248771550 C9 C 0.858921640 0.254212460 0.031958170 C10 C -0.308581020 0.261484960 0.216306220 C11 C 0.962220790 0.367434220 -0.027139500 C12 C 0.800746450 0.196361150 0.062177290 C13 C 0.164744760 -0.056705280 0.124866150 C14 C -0.255599590 0.203138620 0.186467100 C15 C 0.453662970 0.075006620 0.125576510 C16 C 0.550283970 0.141380040 0.090895740 C17 C 0.156608250 -0.285115530 0.125570790 C18 C 0.349755400 0.142839630 0.090130720 C19 C 0.060461090 -0.168229780 0.124819500 C20 C -0.007141740 0.145251910 0.158393210 C21 C 0.459092200 -0.410694790 0.127151820 C22 C 0.141109600 0.200778890 0.188343440 C23 C 0.458779680 -0.172448070 0.126381250 C24 C 0.365170560 -0.058278550 0.125650610 C25 C 0.356143190 -0.288012690 0.126355240 C26 C 0.145122390 -0.513822380 0.126271350 C27 C -0.432624890 0.380533420 0.277075320 C28 C 1.164745470 0.369932240 -0.028448250 C29 C 0.336549230 -0.523273110 0.127046180 N1 N -0.556356510 0.320530040 0.244984840 N2 N 0.715255340 0.312049060 0.001767970 N3 N 0.055960430 -0.398995090 0.125551030 H1 H -0.069871050 0.078925600 0.123528870 H2 H -0.697533760 0.320977290 0.244113330 H3 H 0.246608810 0.199869050 0.060347900 H4 H 0.570781940 0.312522900 0.001526920 H5 H 0.960149100 0.197340150 0.061671950 H6 H -0.409573140 0.204272160 0.185853370 H7 H 0.608064270 0.073856390 0.126181220 H8 H -0.093585710 -0.167039510 0.124220000 H9 H 0.288992340 0.201815710 0.190041430 H10 H 0.612206970 -0.177909270 0.126997840 H11 H -0.086806200 -0.396697740 0.124989450 H12 H 0.402863920 -0.615536230 0.127607840 H13 H 1.357923760 0.414498730 -0.051705530 H14 H -0.484087660 0.426698390 0.300609500 H15 H 0.983970730 0.409011130 -0.048837080 H16 H -0.813904590 0.420932350 0.295036470 H17 H 0.051795000 -0.596371840 0.126179730 O1 O 0.005340640 0.322256360 0.250265550 O2 O 0.632925450 -0.415218840 0.127853600 O3 O 1.308732150 0.313575890 0.000970450 #END data_TH1_00214 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 6.9017 _cell_length_b 35.7271 _cell_length_c 11.5107 _cell_angle_alpha 90.0 _cell_angle_beta 63.6706 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.214462240 0.625258200 0.569079950 C2 C -0.371440470 0.501464010 0.809004910 C3 C -0.214375590 0.717884410 0.751591200 C4 C 0.133900440 0.562379160 0.693760010 C5 C -0.012953480 0.532773500 0.751063440 C6 C -0.097724570 0.775557390 0.871142990 C7 C -0.125864940 0.659473340 0.633709020 C8 C -0.370242740 0.748941030 0.812565740 C9 C -0.215259820 0.532534420 0.748904720 C10 C -0.012076660 0.717403900 0.753743750 C11 C -0.099215150 0.474351390 0.866853970 C12 C -0.269297150 0.562303150 0.688671800 C13 C 0.234340150 0.625477640 0.431509890 C14 C 0.134483050 0.687815250 0.695597920 C15 C -0.158456360 0.625482570 0.563787110 C16 C -0.126175080 0.591222440 0.632698900 C17 C 0.414365360 0.625783410 0.198800970 C18 C 0.076471140 0.591119640 0.635534800 C19 C 0.424212930 0.625566320 0.318561630 C20 C 0.076776260 0.659331700 0.636549320 C21 C 0.201309440 0.626135080 0.068792490 C22 C -0.268700330 0.688376060 0.690505340 C23 C 0.022483470 0.625809550 0.311582290 C24 C 0.031783000 0.625599670 0.428557760 C25 C 0.213713550 0.625905900 0.194505760 C26 C 0.597976990 0.626095410 -0.034188090 C27 C -0.294639140 0.777715330 0.872493300 C28 C -0.296154640 0.472417750 0.868151870 C29 C 0.410491250 0.626222740 -0.045107260 N1 N 0.040928600 0.746481410 0.813934760 N2 N 0.039754320 0.503444360 0.810436170 N3 N 0.602286380 0.625882510 0.083428020 H1 H 0.370783960 0.625164910 0.571304150 H2 H 0.185766640 0.746080940 0.815358410 H3 H 0.289622510 0.562297760 0.695957330 H4 H 0.184591750 0.503673910 0.811873570 H5 H -0.426262180 0.561294930 0.688658610 H6 H 0.290208990 0.687710500 0.697789940 H7 H -0.314549020 0.625577060 0.561575790 H8 H 0.579894600 0.625475880 0.320811160 H9 H -0.425639810 0.689569500 0.690504470 H10 H -0.129386620 0.625911070 0.304984300 H11 H 0.745681160 0.625794980 0.086729940 H12 H 0.412424600 0.626394140 -0.139575540 H13 H -0.402470660 0.449029010 0.913585200 H14 H -0.400702770 0.801083400 0.918565980 H15 H -0.040497690 0.453041770 0.910272080 H16 H -0.038784190 0.796660930 0.915147620 H17 H 0.754894240 0.626156940 -0.117683100 O1 O -0.547417080 0.749862310 0.811742480 O2 O 0.027945390 0.626256230 0.063011670 O3 O -0.548631070 0.500751560 0.808169150 #END data_TH1_00215 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,-z _cell_length_a 27.541 _cell_length_b 6.9141 _cell_length_c 17.8544 _cell_angle_alpha 90.0 _cell_angle_beta 67.3875 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.390137940 0.700987000 0.267770370 C2 C 0.440382040 1.095348900 -0.039638480 C3 C 0.244204500 0.985590620 0.409526570 C4 C 0.416221850 0.682552460 0.112260380 C5 C 0.428216900 0.783642340 0.038720450 C6 C 0.154069590 0.775377270 0.498693310 C7 C 0.335881600 0.989804830 0.319701820 C8 C 0.195261060 1.093242170 0.457035170 C9 C 0.427795560 0.987171120 0.037543230 C10 C 0.245337350 0.782068560 0.409258600 C11 C 0.452395070 0.777938720 -0.105822120 C12 C 0.415210440 1.088809240 0.110899750 C13 C 0.429145070 0.789647070 0.299923190 C14 C 0.291970370 0.681482970 0.363996420 C15 C 0.389078580 1.077200000 0.267239010 C16 C 0.403490850 0.990387870 0.182732350 C17 C 0.496112330 0.793566620 0.355043120 C18 C 0.404059080 0.785983340 0.183068790 C19 C 0.462351180 0.689296000 0.327160380 C20 C 0.336486870 0.785401540 0.319959160 C21 C 0.531376890 1.108647940 0.384352230 C22 C 0.290332130 1.087733910 0.363917020 C23 C 0.461571590 1.095581940 0.326884430 C24 C 0.428591460 0.994054570 0.299652620 C25 C 0.495951950 0.997132430 0.355093160 C26 C 0.563175580 0.794129160 0.410261060 C27 C 0.150320360 0.970778130 0.501560520 C28 C 0.452696610 0.973374440 -0.111168030 C29 C 0.564975710 0.989783790 0.411919710 N1 N 0.199880760 0.681944040 0.454199780 N2 N 0.440604520 0.684012320 -0.033562660 N3 N 0.529985000 0.697074890 0.382846640 H1 H 0.390579690 0.543279950 0.267993380 H2 H 0.200780900 0.536322510 0.453921470 H3 H 0.416655730 0.525464920 0.112509920 H4 H 0.440879300 0.538385390 -0.032577690 H5 H 0.415222820 1.245406010 0.107950880 H6 H 0.292428830 0.524395580 0.364200270 H7 H 0.388633430 1.234668400 0.267016810 H8 H 0.462778890 0.532207540 0.327379530 H9 H 0.288169410 1.244312330 0.365391300 H10 H 0.462392750 1.252297170 0.327708710 H11 H 0.530033580 0.551414380 0.382757530 H12 H 0.591667580 1.062355110 0.433971350 H13 H 0.462187370 1.043430760 -0.169245520 H14 H 0.113509110 1.040436730 0.537329380 H15 H 0.461444290 0.684956730 -0.158284640 H16 H 0.121116280 0.682035310 0.531357410 H17 H 0.587830560 0.703428350 0.430485200 O1 O 0.193473420 1.270654090 0.458031980 O2 O 0.531811460 1.286162020 0.384901600 O3 O 0.440209410 1.272774410 -0.041923080 #END data_TH1_00216 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 6.9045 _cell_length_b 36.2093 _cell_length_c 10.4741 _cell_angle_alpha 90.0 _cell_angle_beta 100.3593 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.284337220 0.376390200 0.573089370 C2 C -0.223721920 0.375704040 0.067856670 C3 C 0.034160430 0.285092440 0.752460350 C4 C 0.246825440 0.376104520 0.322576560 C5 C 0.118487220 0.375935500 0.201553760 C6 C 0.268889580 0.228127790 0.874509470 C7 C 0.006774040 0.342718470 0.634425350 C8 C -0.062041260 0.254493180 0.812290740 C9 C -0.086931890 0.375879180 0.194919760 C10 C 0.239108310 0.285500160 0.756927660 C11 C 0.072104060 0.375643250 -0.031568460 C12 C -0.162848430 0.375990310 0.310929160 C13 C 0.212022330 0.410096750 0.638646660 C14 C 0.328772420 0.314659450 0.699883790 C15 C -0.094777530 0.376285180 0.563478870 C16 C -0.037813910 0.376153780 0.429134050 C17 C 0.237147370 0.467653520 0.754352240 C18 C 0.168184500 0.376211430 0.434432930 C19 C 0.327438620 0.438417410 0.698132150 C20 C 0.212745550 0.342793890 0.639604920 C21 C -0.064670960 0.498632630 0.808809840 C22 C -0.080483340 0.314236680 0.690158710 C23 C -0.081823590 0.438616930 0.688380080 C24 C 0.006047810 0.410058570 0.633463070 C25 C 0.032189810 0.467951180 0.749862130 C26 C 0.265701250 0.525288420 0.870330060 C27 C 0.072792510 0.226063860 0.873648100 C28 C -0.126666920 0.375581710 -0.044740880 C29 C 0.069558100 0.527254190 0.869396950 N1 N 0.351545970 0.256780360 0.818302990 N2 N 0.192766890 0.375816990 0.087225650 N3 N 0.348974020 0.496557080 0.814934220 H1 H 0.443260470 0.376432490 0.577117690 H2 H 0.498165500 0.257128540 0.821386100 H3 H 0.405134110 0.376145540 0.326632750 H4 H 0.339797480 0.375855430 0.092201560 H5 H -0.321637070 0.375939080 0.302526110 H6 H 0.487066480 0.314713150 0.703872200 H7 H -0.253460590 0.376239940 0.559455990 H8 H 0.485735900 0.438449880 0.702135320 H9 H -0.237831580 0.313111910 0.688387980 H10 H -0.239197040 0.439658910 0.686570500 H11 H 0.495602090 0.496287360 0.818034600 H12 H 0.008109210 0.550349480 0.914076210 H13 H -0.218173370 0.375441830 -0.140094290 H14 H 0.011836860 0.203031420 0.918960080 H15 H 0.146835310 0.375559410 -0.114067640 H16 H 0.371331860 0.207276430 0.919604780 H17 H 0.367698770 0.546283380 0.914858000 O1 O -0.240501980 0.253632250 0.809391260 O2 O -0.243136780 0.499390050 0.805942660 O3 O -0.403251010 0.375640580 0.060037340 #END data_TH1_00217 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 -x,-y,-z 4 +x,-y,1/2+z _cell_length_a 11.6936 _cell_length_b 11.2478 _cell_length_c 22.9896 _cell_angle_alpha 90.0 _cell_angle_beta 89.5791 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.131318580 0.388987790 0.455822740 C2 C 0.259276330 0.548348810 0.224427660 C3 C 0.463680370 0.293888630 0.521415290 C4 C 0.122521790 0.550343350 0.375612050 C5 C 0.155417020 0.585971240 0.319116770 C6 C 0.540515260 0.377688570 0.628336270 C7 C 0.315786990 0.286061640 0.448720740 C8 C 0.579203230 0.257468230 0.541323070 C9 C 0.224057020 0.511732580 0.284073810 C10 C 0.394112950 0.368975590 0.555536600 C11 C 0.151157350 0.731751090 0.242640070 C12 C 0.259557480 0.401181230 0.306195550 C13 C 0.075640620 0.268540740 0.444165890 C14 C 0.284700030 0.402929590 0.536233020 C15 C 0.258233720 0.250133550 0.391930440 C16 C 0.227538380 0.366263900 0.361325480 C17 C -0.069079280 0.117358080 0.449327830 C18 C 0.158582210 0.441658100 0.396064900 C19 C -0.029999990 0.231977300 0.464072260 C20 C 0.246784040 0.361504330 0.483410160 C21 C -0.041613650 -0.079753940 0.398962990 C22 C 0.422550310 0.253010430 0.467632360 C23 C 0.106266220 0.081211350 0.395103390 C24 C 0.144549390 0.193048010 0.409453280 C25 C -0.001305990 0.041304940 0.414791080 C26 C -0.215127110 -0.032805540 0.455078090 C27 C 0.611640260 0.305776680 0.597667210 C28 C 0.216997010 0.664652540 0.206731560 C29 C -0.154249530 -0.110274530 0.422054590 N1 N 0.434822780 0.409065530 0.608444170 N2 N 0.120634420 0.694726590 0.297234330 N3 N -0.174899410 0.077838640 0.468644600 H1 H 0.078120660 0.447197530 0.482606990 H2 H 0.384900560 0.462783270 0.632788470 H3 H 0.069536270 0.608299110 0.402306250 H4 H 0.071529580 0.747706850 0.322385240 H5 H 0.312346230 0.346098280 0.278140110 H6 H 0.231681170 0.460909620 0.562897460 H7 H 0.311358860 0.192016400 0.365188220 H8 H -0.082964620 0.289977650 0.490753840 H9 H 0.478173220 0.195327120 0.442396530 H10 H 0.156379240 0.020540030 0.368601460 H11 H -0.223250280 0.132404670 0.493352000 H12 H -0.188418640 -0.197209560 0.412078500 H13 H 0.239699970 0.696427200 0.163771970 H14 H 0.694767360 0.282572530 0.614580650 H15 H 0.118947560 0.818349230 0.230254410 H16 H 0.563120720 0.414419270 0.670261210 H17 H -0.298931170 -0.053894010 0.472611690 O1 O 0.641155030 0.192093750 0.512197410 O2 O 0.016223660 -0.147397820 0.368912070 O3 O 0.319122920 0.484901770 0.193209790 #END data_TH1_00218 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 -x,-y,-z 4 +x,-y,1/2+z _cell_length_a 26.4704 _cell_length_b 6.9076 _cell_length_c 27.8621 _cell_angle_alpha 90.0 _cell_angle_beta 38.7068 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.764853420 0.957429740 0.095737260 C2 C 0.958745430 1.339943380 0.097123480 C3 C 0.854015520 1.246276880 -0.097004310 C4 C 0.860984160 0.932834840 0.097554960 C5 C 0.907434200 1.031095430 0.097845840 C6 C 0.905936290 1.038441200 -0.215515000 C7 C 0.799502680 1.247940290 0.023822640 C8 C 0.884003750 1.355360010 -0.161658990 C9 C 0.909981900 1.234733370 0.096822960 C10 C 0.851687750 1.042594650 -0.095231130 C11 C 0.996932560 1.019674240 0.099428050 C12 C 0.865463980 1.339348530 0.095494710 C13 C 0.681552150 1.048008760 0.164753010 C14 C 0.823121000 0.940646790 -0.033628270 C15 C 0.768551900 1.333909450 0.093820040 C16 C 0.820098150 1.243690990 0.095205780 C17 C 0.537931940 1.055100110 0.283269300 C18 C 0.818058190 1.039143440 0.096247930 C19 C 0.609950900 0.949144230 0.223531100 C20 C 0.797477510 1.043391170 0.024902870 C21 C 0.463489140 1.372115280 0.345643990 C22 C 0.827400140 1.347199910 -0.036347530 C23 C 0.613165110 1.355735340 0.222105100 C24 C 0.683514470 1.252562190 0.163750230 C25 C 0.539049610 1.258829670 0.282961950 C26 C 0.394074160 1.058837070 0.401961360 C27 C 0.909752510 1.234070100 -0.220724780 C28 C 1.001988490 1.215048170 0.098493460 C29 C 0.390954930 1.254741660 0.405125120 N1 N 0.877922550 0.943672840 -0.155006920 N2 N 0.951322270 0.928532170 0.099133600 N3 N 0.464903410 0.960130300 0.343230180 H1 H 0.763306170 0.799610880 0.096537350 H2 H 0.876202720 0.797934280 -0.153619830 H3 H 0.859428200 0.775637000 0.098349220 H4 H 0.949415050 0.782832740 0.099859500 H5 H 0.868697120 1.495948460 0.094721910 H6 H 0.821569040 0.783447510 -0.032807070 H7 H 0.770102270 1.491489450 0.093014880 H8 H 0.608429970 0.791944100 0.224308090 H9 H 0.829956400 1.503937660 -0.039412680 H10 H 0.611992310 1.512621660 0.223542360 H11 H 0.464244640 0.814349530 0.343333240 H12 H 0.333964730 1.328637720 0.452359860 H13 H 1.038601750 1.282862440 0.098754300 H14 H 0.932223900 1.304797860 -0.269339670 H15 H 1.028607820 0.924547450 0.100461000 H16 H 0.924787520 0.945957990 -0.258820650 H17 H 0.340836610 0.969227020 0.445608840 O1 O 0.886526630 1.532932980 -0.164264420 O2 O 0.463203400 1.549800710 0.346400840 O3 O 0.961768500 1.517414100 0.096220820 #END data_TH1_00219 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,1/2+y,1/2-z 4 1/2-x,-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,1/2-y,1/2+z 8 1/2+x,+y,1/2-z _cell_length_a 10.5343 _cell_length_b 15.793 _cell_length_c 31.6465 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.870518350 0.183933440 0.851345550 C2 C 0.385034570 0.039157380 0.898747970 C3 C 1.047019940 -0.035321620 0.795158610 C4 C 0.624968930 0.191779930 0.850225600 C5 C 0.508826090 0.154631270 0.862339840 C6 C 1.158303150 -0.027981830 0.715327570 C7 C 0.935051750 0.034731070 0.851850480 C8 C 1.106171790 -0.113365700 0.777742880 C9 C 0.506927870 0.078916740 0.885791310 C10 C 1.046819200 0.040834890 0.772058050 C11 C 0.280579730 0.157642470 0.862592770 C12 C 0.622740000 0.040637990 0.897026390 C13 C 0.938671150 0.192135620 0.893757480 C14 C 0.990467770 0.114462760 0.788885000 C15 C 0.869604510 0.043963480 0.894680000 C16 C 0.736185570 0.076802660 0.885228980 C17 C 1.055397360 0.260958890 0.949152710 C18 C 0.736757720 0.152851620 0.861684600 C19 C 0.996294100 0.264018210 0.909206140 C20 C 0.935508260 0.110802120 0.828324020 C21 C 1.117640500 0.181667690 1.015101750 C22 C 0.990101240 -0.037067380 0.835377580 C23 C 0.995939000 0.113241760 0.956303300 C24 C 0.938213010 0.116108930 0.917320400 C25 C 1.055618750 0.185655140 0.972939030 C26 C 1.172318810 0.331125230 1.004234780 C27 C 1.161750210 -0.103178080 0.735875050 C28 C 0.272100860 0.084965940 0.885139340 C29 C 1.175941160 0.260798980 1.028700080 N1 N 1.102902400 0.042357790 0.732486160 N2 N 0.394703930 0.192145200 0.851320610 N3 N 1.114215020 0.332118570 0.965603260 H1 H 0.870900950 0.242606170 0.833178230 H2 H 1.102651280 0.096918490 0.716012590 H3 H 0.625392720 0.250220590 0.832128380 H4 H 0.396286290 0.246316210 0.834537890 H5 H 0.618051290 -0.017609430 0.915079420 H6 H 0.990825980 0.172919330 0.770800360 H7 H 0.869221660 -0.014624160 0.912816910 H8 H 0.996665490 0.322448970 0.891100820 H9 H 0.991837700 -0.096666010 0.852358710 H10 H 0.997769450 0.056261590 0.975391080 H11 H 1.113943160 0.385932520 0.948528910 H12 H 1.222670990 0.262024160 1.059124850 H13 H 0.180375350 0.059255130 0.893571440 H14 H 1.206288650 -0.157695690 0.721453140 H15 H 0.197753020 0.192556380 0.852210830 H16 H 1.199078370 -0.019200910 0.684213240 H17 H 1.215088480 0.390475490 1.013804480 O1 O 1.107289970 -0.180380050 0.797386980 O2 O 1.118888900 0.116608740 1.036318970 O3 O 0.381386640 -0.026853280 0.919188260 #END data_TH1_00220 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,+z 3 1/4-x,1/4+y,1/4+z 4 1/4+x,1/4-y,1/4+z 5 +x,1/2+y,1/2+z 6 -x,1/2-y,1/2+z 7 1/4-x,3/4+y,3/4+z 8 1/4+x,3/4-y,3/4+z 9 1/2+x,+y,1/2+z 10 1/2-x,-y,1/2+z 11 3/4-x,1/4+y,3/4+z 12 3/4+x,1/4-y,3/4+z 13 1/2+x,1/2+y,+z 14 1/2-x,1/2-y,+z 15 3/4-x,3/4+y,1/4+z 16 3/4+x,3/4-y,1/4+z _cell_length_a 53.2749 _cell_length_b 31.1503 _cell_length_c 6.9043 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.543065570 0.626875510 0.705936930 C2 C 0.465949980 0.725802240 1.096169920 C3 C 0.533798080 0.505216230 0.995730300 C4 C 0.504333420 0.676909160 0.685099300 C5 C 0.485875370 0.700572780 0.785211260 C6 C 0.528637070 0.428965250 0.788209820 C7 C 0.539350740 0.582171390 0.996927160 C8 C 0.530677430 0.464445240 1.105138790 C9 C 0.485323390 0.700964300 0.989015560 C10 C 0.534161090 0.505584110 0.791900540 C11 C 0.449848870 0.747058810 0.777291220 C12 C 0.503476380 0.677369350 1.091921230 C13 C 0.567245310 0.644531230 0.794254540 C14 C 0.537135270 0.544433560 0.689643710 C15 C 0.542453200 0.627066720 1.082684440 C16 C 0.521504750 0.654253860 0.994455590 C17 C 0.608756400 0.674568080 0.797381060 C18 C 0.521849600 0.654135020 0.789761360 C19 C 0.587816240 0.659244400 0.693368320 C20 C 0.539684550 0.582092900 0.792232460 C21 C 0.630652740 0.690939670 1.112478980 C22 C 0.536447200 0.544222980 1.096488250 C23 C 0.587380200 0.659614770 1.100227110 C24 C 0.566926240 0.644644960 0.998952180 C25 C 0.608680270 0.674857160 1.001231130 C26 C 0.650333440 0.704637260 0.797145030 C27 C 0.528127960 0.426377650 0.983993900 C28 C 0.448268460 0.748791430 0.972927050 C29 C 0.651472300 0.705791000 0.993049610 N1 N 0.531548930 0.467146910 0.693141880 N2 N 0.467983050 0.723815130 0.684333240 N3 N 0.629745390 0.689583910 0.700351760 H1 H 0.543321490 0.626793830 0.548005870 H2 H 0.531814460 0.467485070 0.547297270 H3 H 0.504594620 0.676818030 0.527789110 H4 H 0.468412530 0.723487330 0.538511430 H5 H 0.502540540 0.678324570 1.248698870 H6 H 0.537391240 0.544367740 0.532332600 H7 H 0.542196320 0.627145630 1.240376570 H8 H 0.588065760 0.659155990 0.536056950 H9 H 0.536090630 0.542855580 1.253346010 H10 H 0.587909710 0.660259130 1.257150020 H11 H 0.629759190 0.689347130 0.554488650 H12 H 0.668031660 0.717885050 1.065403540 H13 H 0.433699440 0.767471470 1.042197210 H14 H 0.525794120 0.395682840 1.054958800 H15 H 0.436887400 0.763923850 0.683373710 H16 H 0.526772960 0.401041440 0.695830440 H17 H 0.665609950 0.715529480 0.706024610 O1 O 0.530306090 0.463457480 1.282845070 O2 O 0.630952630 0.691442180 1.290234480 O3 O 0.465149380 0.726538410 1.273816690 #END data_TH1_00221 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 6.9051 _cell_length_b 25.2776 _cell_length_c 20.3336 _cell_angle_alpha 90.0 _cell_angle_beta 60.7258 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.773647550 0.272641010 0.105175470 C2 C 1.176712350 0.473964880 0.104997390 C3 C 0.770623200 0.198834630 0.296961380 C4 C 0.763136050 0.375007690 0.102504870 C5 C 0.866189880 0.423153900 0.102548260 C6 C 0.386841390 0.153264310 0.412269750 C7 C 0.953590240 0.245198420 0.177973120 C8 C 0.781686110 0.174069110 0.361378280 C9 C 1.066498400 0.423440030 0.104933020 C10 C 0.571460790 0.199421400 0.293833250 C11 C 0.867594950 0.518278900 0.100249200 C12 C 1.162905460 0.374928750 0.107288070 C13 C 0.960913600 0.243856720 0.038206100 C14 C 0.562887270 0.223009540 0.232470490 C15 C 1.143815400 0.272088590 0.109617640 C16 C 1.062555920 0.327899870 0.107252620 C17 C 1.135456140 0.194925470 -0.077807120 C18 C 0.861435000 0.328168480 0.104838850 C19 C 0.946076040 0.219955680 -0.020028040 C20 C 0.752528560 0.245515140 0.175521600 C21 C 1.537602960 0.168055120 -0.136730310 C22 C 0.961649730 0.222156060 0.237906630 C23 C 1.346761640 0.219094300 -0.015861800 C24 C 1.162092580 0.243540490 0.040581580 C25 C 1.336802270 0.194326530 -0.076118310 C26 C 1.306923480 0.145920810 -0.194015250 C27 C 0.572866600 0.151353090 0.418727890 C28 C 1.060146460 0.521327260 0.102471790 C29 C 1.505425640 0.143916160 -0.195778940 N1 N 0.383739550 0.176441030 0.352033890 N2 N 0.771679210 0.470956040 0.100251880 N3 N 1.126146990 0.170514160 -0.137172980 H1 H 0.618469380 0.272872780 0.103316860 H2 H 0.241412490 0.176905370 0.349679100 H3 H 0.608562650 0.375220760 0.100656360 H4 H 0.628343030 0.470657910 0.098552110 H5 H 1.317112430 0.376494110 0.109098990 H6 H 0.408354750 0.223249890 0.230595280 H7 H 1.298749600 0.271857530 0.111479580 H8 H 0.791477560 0.220190640 -0.021859770 H9 H 1.112357010 0.221049410 0.241988750 H10 H 1.504178090 0.217937510 -0.016200530 H11 H 0.981906470 0.170990290 -0.138266980 H12 H 1.645378400 0.124150690 -0.241531860 H13 H 1.131884130 0.559375760 0.102408870 H14 H 0.569995300 0.132734100 0.467087340 H15 H 0.778651390 0.553023660 0.098345200 H16 H 0.230215910 0.136607290 0.454293030 H17 H 1.279864200 0.128221040 -0.237369070 O1 O 0.953730400 0.173167060 0.365148830 O2 O 1.714656200 0.167090640 -0.136260920 O3 O 1.351356020 0.475044920 0.107080930 #END data_TH1_00222 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,1/2+y,1/2-z 4 1/2-x,-y,1/2+z _cell_length_a 35.6887 _cell_length_b 10.4813 _cell_length_c 6.9121 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.374034560 0.570300870 0.827847050 C2 C 0.250102660 0.810864990 0.426040590 C3 C 0.466764320 0.751273840 0.536374610 C4 C 0.311202830 0.693558200 0.842580740 C5 C 0.281560610 0.751068430 0.739707590 C6 C 0.524710210 0.866758760 0.742422980 C7 C 0.408189130 0.635835610 0.536438430 C8 C 0.497849040 0.811831250 0.426417570 C9 C 0.281212570 0.750530920 0.536090270 C10 C 0.466391990 0.751812690 0.739990110 C11 C 0.223176420 0.865626870 0.741965330 C12 C 0.310909100 0.691713900 0.436170400 C13 C 0.374091800 0.435538000 0.743667150 C14 C 0.436775470 0.694080500 0.842772400 C15 C 0.374057140 0.568017980 0.451509120 C16 C 0.339863910 0.635541480 0.536333370 C17 C 0.374199830 0.206440540 0.747442480 C18 C 0.339870750 0.636742430 0.740806970 C19 C 0.374138150 0.323546660 0.847834570 C20 C 0.408157080 0.637041290 0.740910900 C21 C 0.374276900 0.080885290 0.436410580 C22 C 0.437119240 0.692225360 0.436363890 C23 C 0.374162380 0.319837320 0.441455530 C24 C 0.374104120 0.434222450 0.539194320 C25 C 0.374211910 0.203796030 0.543856420 C26 C 0.374315610 -0.022958950 0.754586690 C27 C 0.526768970 0.869588450 0.546808270 C28 C 0.221139140 0.868446970 0.546344170 C29 C 0.374331130 -0.032187090 0.559137240 N1 N 0.495603950 0.810000210 0.838012870 N2 N 0.252302370 0.809049660 0.837643370 N3 N 0.374252540 0.092091820 0.847827650 H1 H 0.374025880 0.571263210 0.985606270 H2 H 0.495280720 0.810271620 0.983705470 H3 H 0.311205690 0.694498790 0.999720770 H4 H 0.252609850 0.809328140 0.983336810 H5 H 0.309817540 0.692931080 0.279456350 H6 H 0.436754960 0.695016110 0.999912610 H7 H 0.374067160 0.567066450 0.293988340 H8 H 0.374132000 0.324538740 1.004973850 H9 H 0.438231730 0.693432100 0.279653440 H10 H 0.374176150 0.314560740 0.284833590 H11 H 0.374244200 0.094209080 0.993495070 H12 H 0.374385030 -0.124636840 0.489633020 H13 H 0.197726810 0.913964780 0.474881450 H14 H 0.550164320 0.915255920 0.475417550 H15 H 0.201929350 0.907869230 0.833723440 H16 H 0.545922470 0.909143330 0.834245360 H17 H 0.374354530 -0.105875210 0.848121790 O1 O 0.498677450 0.812393330 0.248886090 O2 O 0.374300070 0.076575130 0.258946090 O3 O 0.249295570 0.811431500 0.248506580 #END data_TH1_00223 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,+z 3 1/4-x,1/4+y,1/4+z 4 1/4+x,1/4-y,1/4+z 5 +x,1/2+y,1/2+z 6 -x,1/2-y,1/2+z 7 1/4-x,3/4+y,3/4+z 8 1/4+x,3/4-y,3/4+z 9 1/2+x,+y,1/2+z 10 1/2-x,-y,1/2+z 11 3/4-x,1/4+y,3/4+z 12 3/4+x,1/4-y,3/4+z 13 1/2+x,1/2+y,+z 14 1/2-x,1/2-y,+z 15 3/4-x,3/4+y,1/4+z 16 3/4+x,3/4-y,1/4+z _cell_length_a 71.8186 _cell_length_b 20.2165 _cell_length_c 6.905 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.688548170 0.523772370 0.223303680 C2 C 0.750766060 0.645132240 0.623798720 C3 C 0.642940100 0.614600630 0.530802560 C4 C 0.719718410 0.587979980 0.207849520 C5 C 0.734611340 0.616930130 0.310411210 C6 C 0.613776580 0.676170270 0.334674030 C7 C 0.672064220 0.554952550 0.520660790 C8 C 0.627672380 0.644879270 0.646133610 C9 C 0.735132160 0.614780100 0.514075860 C10 C 0.642777190 0.616753530 0.327073870 C11 C 0.763594730 0.676501070 0.307490720 C12 C 0.720558880 0.583287600 0.614359490 C13 C 0.688688190 0.453155070 0.302023590 C14 C 0.657327180 0.587868630 0.219170920 C15 C 0.689180190 0.519128280 0.599737350 C16 C 0.706011860 0.555007970 0.514501110 C17 C 0.688670000 0.334456080 0.288894220 C18 C 0.705658980 0.557510760 0.309975630 C19 C 0.688507730 0.396071590 0.193232140 C20 C 0.671730650 0.557457880 0.316133110 C21 C 0.689185970 0.266524520 0.594956870 C22 C 0.657850900 0.583168700 0.625736970 C23 C 0.689190500 0.390411940 0.599663680 C24 C 0.689031560 0.450592850 0.506545350 C25 C 0.689012220 0.331213250 0.492474440 C26 C 0.688642250 0.215631490 0.272382660 C27 C 0.613087290 0.675831600 0.530689970 C28 C 0.764940570 0.676169880 0.503137860 C29 C 0.688970080 0.209051420 0.467553510 N1 N 0.628085140 0.647722290 0.234053570 N2 N 0.748970410 0.647969880 0.212118620 N3 N 0.688493270 0.276116030 0.183791170 H1 H 0.688282840 0.525721940 0.065504630 H2 H 0.627996830 0.649203760 0.088270110 H3 H 0.719448410 0.589912550 0.050670130 H4 H 0.748568730 0.649453090 0.066392310 H5 H 0.721368680 0.582480580 0.771101240 H6 H 0.657068780 0.589798670 0.061989020 H7 H 0.689444450 0.517186510 0.757298420 H8 H 0.688242190 0.398030850 0.036054770 H9 H 0.657565620 0.582349570 0.782676370 H10 H 0.689452160 0.386236900 0.756149070 H11 H 0.688248220 0.278552950 0.038137140 H12 H 0.689078950 0.160498530 0.533319240 H13 H 0.776686730 0.699174580 0.574353590 H14 H 0.601576880 0.698771450 0.606123370 H15 H 0.773986870 0.699302610 0.215468830 H16 H 0.603072650 0.698916330 0.246479320 H17 H 0.688478330 0.173518870 0.175416290 O1 O 0.627563920 0.643535420 0.823852080 O2 O 0.689478360 0.262658630 0.772335500 O3 O 0.751470220 0.643795670 0.801370220 #END data_TH1_00224 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,1/2+y,1/2-z 4 1/2-x,-y,1/2+z _cell_length_a 10.4458 _cell_length_b 20.1193 _cell_length_c 11.4327 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.875674510 0.799455260 0.801048090 C2 C 0.870583540 0.923591640 1.258844860 C3 C 0.477412120 0.820589680 0.708423750 C4 C 0.971509730 0.885361020 0.945258270 C5 C 0.967238230 0.914346140 1.057478310 C6 C 0.403397320 0.874662340 0.494368010 C7 C 0.646074810 0.787870630 0.840981010 C8 C 0.338401330 0.826369020 0.682301810 C9 C 0.876000740 0.893395870 1.140230750 C10 C 0.570195150 0.841824570 0.627348140 C11 C 1.051104030 0.993014110 1.196083410 C12 C 0.788829520 0.843014020 1.109470520 C13 C 0.887467570 0.725643990 0.830477490 C14 C 0.701756210 0.836098590 0.653032650 C15 C 0.706092700 0.759847410 0.952405630 C16 C 0.792853470 0.814669860 0.999983620 C17 C 0.973991010 0.615184490 0.821360040 C18 C 0.884965030 0.836163190 0.917701660 C19 C 0.976101880 0.682116130 0.784849050 C20 C 0.738267570 0.809381460 0.758790130 C21 C 0.879619930 0.522614440 0.942350880 C22 C 0.517711930 0.793495070 0.815760580 C23 C 0.793445420 0.638744880 0.948249130 C24 C 0.795357770 0.704087760 0.912710890 C25 C 0.882776530 0.593076310 0.903194420 C26 C 1.062135120 0.504920440 0.810858800 C27 C 0.309364700 0.855209780 0.568407400 C28 C 0.965867600 0.975172020 1.279655190 C29 C 0.977040980 0.480459010 0.889198950 N1 N 0.530245010 0.868470300 0.521791630 N2 N 1.052880270 0.963947930 1.087990600 N3 N 1.061774400 0.570127080 0.777163610 H1 H 0.946758810 0.816060980 0.737598040 H2 H 0.596798230 0.883631660 0.463908270 H3 H 1.042296970 0.901888330 0.882029870 H4 H 1.118076950 0.978864000 1.028639720 H5 H 0.719771910 0.828003350 1.175129670 H6 H 0.772595580 0.852632740 0.589858430 H7 H 0.635109450 0.743270770 1.015756940 H8 H 1.046889020 0.698671820 0.721643560 H9 H 0.443927030 0.777610280 0.876289890 H10 H 0.724466640 0.620166900 1.011091240 H11 H 1.126954870 0.586054400 0.718616970 H12 H 0.979777800 0.428614960 0.914085740 H13 H 0.966890860 0.999112400 1.364352510 H14 H 0.209853290 0.860765690 0.544174860 H15 H 1.122589220 1.031211720 1.209938350 H16 H 0.383684490 0.896186380 0.409413120 H17 H 1.135178430 0.474370120 0.770459690 O1 O 0.256039340 0.808154760 0.751852250 O2 O 0.800826070 0.502368220 1.013591620 O3 O 0.791730750 0.906024430 1.332201750 #END data_TH1_00225 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,+z 3 1/4-x,1/4+y,1/4+z 4 1/4+x,1/4-y,1/4+z 5 +x,1/2+y,1/2+z 6 -x,1/2-y,1/2+z 7 1/4-x,3/4+y,3/4+z 8 1/4+x,3/4-y,3/4+z 9 1/2+x,+y,1/2+z 10 1/2-x,-y,1/2+z 11 3/4-x,1/4+y,3/4+z 12 3/4+x,1/4-y,3/4+z 13 1/2+x,1/2+y,+z 14 1/2-x,1/2-y,+z 15 3/4-x,3/4+y,1/4+z 16 3/4+x,3/4-y,1/4+z _cell_length_a 20.3156 _cell_length_b 72.3936 _cell_length_c 6.9067 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.722942720 0.312497470 0.504960620 C2 C 0.598991220 0.251643660 0.098393000 C3 C 0.631118170 0.358390390 0.212106030 C4 C 0.658822210 0.281599490 0.517429270 C5 C 0.629208810 0.267045820 0.413412560 C6 C 0.571415890 0.386986820 0.417553910 C7 C 0.690215070 0.329439610 0.212917960 C8 C 0.600426910 0.373777100 0.101677770 C9 C 0.630052830 0.266917510 0.209644110 C10 C 0.630267850 0.358163590 0.415864140 C11 C 0.569645710 0.238337420 0.413556610 C12 C 0.660907960 0.281540540 0.110731610 C13 C 0.792702780 0.312456600 0.422396950 C14 C 0.659533120 0.343504030 0.519094350 C15 C 0.725173100 0.312587730 0.128367290 C16 C 0.689833380 0.295756790 0.212011300 C17 C 0.910884510 0.312360940 0.429030880 C18 C 0.688642030 0.295717140 0.416624390 C19 C 0.850188200 0.312384730 0.528038930 C20 C 0.689020980 0.329380800 0.417529390 C21 C 0.976528940 0.312384380 0.119329450 C22 C 0.661629430 0.343759350 0.112406180 C23 C 0.853238510 0.312481320 0.121399600 C24 C 0.793953390 0.312505620 0.217786300 C25 C 0.912818260 0.312408790 0.225324230 C26 C 1.029212710 0.312268190 0.439040100 C27 C 0.570519190 0.388045470 0.221780540 C28 C 0.568721970 0.237376820 0.217728620 C29 C 1.034520230 0.312311730 0.243558260 N1 N 0.600202940 0.372580980 0.513580160 N2 N 0.598793840 0.252638730 0.510355050 N3 N 0.969596730 0.312291490 0.530917200 H1 H 0.722004980 0.312460020 0.662826850 H2 H 0.599652960 0.372390610 0.659375560 H3 H 0.657897520 0.281567860 0.674676230 H4 H 0.598245130 0.252759290 0.656158640 H5 H 0.660709750 0.281036790 -0.046128780 H6 H 0.658610820 0.343460860 0.676341280 H7 H 0.726104600 0.312625800 -0.029260440 H8 H 0.849236870 0.312348690 0.685284430 H9 H 0.661453810 0.344342110 -0.044424490 H10 H 0.856398820 0.312518240 -0.035274680 H11 H 0.968097000 0.312257560 0.676668110 H12 H 1.082409870 0.312293420 0.175154080 H13 H 0.545256290 0.225879840 0.145368920 H14 H 0.547341720 0.399623620 0.150042620 H15 H 0.547430280 0.227870800 0.504607300 H16 H 0.549458570 0.397451690 0.509167500 H17 H 1.071727960 0.312213730 0.533679390 O1 O 0.600639900 0.374223880 -0.075984990 O2 O 0.979249030 0.312431020 -0.058215040 O3 O 0.599189140 0.251284170 -0.079291610 #END data_TH1_00226 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 14.2083 _cell_length_b 6.9046 _cell_length_c 79.3068 _cell_angle_alpha 90.0 _cell_angle_beta 155.5695 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.242221740 0.044182170 0.881371600 C2 C 0.221188010 -0.369372440 0.941570900 C3 C -0.296887920 -0.253558640 0.767146470 C4 C 0.223751970 0.053068380 0.910977940 C5 C 0.218944190 -0.052618550 0.925402480 C6 C -0.647795410 -0.051238080 0.694125480 C7 C 0.050280920 -0.249625550 0.840075870 C8 C -0.477113590 -0.365621600 0.728914340 C9 C 0.226141460 -0.256369090 0.926421210 C10 C -0.302061270 -0.049819930 0.766745270 C11 C 0.202042350 -0.055803860 0.952942550 C12 C 0.238208860 -0.353571060 0.912819090 C13 C 0.457253110 -0.034600160 0.908071870 C14 C -0.130240420 0.054968790 0.803184500 C15 C 0.255689240 -0.332340560 0.882936960 C16 C 0.242907100 -0.250659950 0.898729220 C17 C 0.818904350 -0.021540430 0.953009960 C18 C 0.235598430 -0.046084100 0.897870080 C19 C 0.631361840 0.074181210 0.929735990 C20 C 0.043074140 -0.045051550 0.839249150 C21 C 1.025310320 -0.327714770 0.978567660 C22 C -0.117559320 -0.351659590 0.804481060 C23 C 0.647871090 -0.332346980 0.931671060 C24 C 0.464689020 -0.239170350 0.908937110 C25 C 0.828417740 -0.225169360 0.954134000 C26 C 1.180922240 -0.005096990 0.997990600 C27 C -0.652899480 -0.247083330 0.692393980 C28 C 0.208473390 -0.251711600 0.954725690 C29 C 1.200615890 -0.200316590 1.000381520 N1 N -0.478758680 0.046320520 0.729957400 N2 N 0.207017270 0.042637760 0.938799030 N3 N 0.996820370 0.083551460 0.975143500 H1 H 0.236565560 0.202018650 0.880713700 H2 H -0.482120180 0.192105130 0.729741490 H3 H 0.218114000 0.210286260 0.910316260 H4 H 0.201870810 0.188431620 0.938040850 H5 H 0.243487390 -0.510465030 0.913988900 H6 H -0.135804740 0.212186720 0.802543850 H7 H 0.261318280 -0.489938850 0.883590880 H8 H 0.625667850 0.231396130 0.929071920 H9 H -0.118463040 -0.508519190 0.803762750 H10 H 0.660301020 -0.488870530 0.933169380 H11 H 0.989656890 0.229240450 0.974294730 H12 H 1.348400100 -0.266126440 1.018721320 H13 H 0.204268630 -0.325393340 0.966070500 H14 H -0.788985060 -0.320054280 0.663567250 H15 H 0.192620600 0.034018140 0.962581790 H16 H -0.776856680 0.039227360 0.667323770 H17 H 1.309383330 0.091866350 1.013976810 O1 O -0.475650580 -0.543295400 0.728629220 O2 O 1.036736070 -0.505135240 0.979930820 O3 O 0.227243800 -0.547071470 0.942687530 #END data_TH1_00227 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,-y,1/2-z 3 -x,1/2+y,1/2-z 4 1/2-x,1/2-y,+z 5 -x,-y,-z 6 1/2-x,+y,1/2+z 7 +x,1/2-y,1/2+z 8 1/2+x,1/2+y,-z _cell_length_a 10.8486 _cell_length_b 31.1106 _cell_length_c 15.5225 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.362704000 0.349323840 0.690173850 C2 C 0.570824550 0.269547050 0.385432290 C3 C 0.008861940 0.387859640 0.589619820 C4 C 0.469758090 0.283911990 0.619087260 C5 C 0.519482630 0.265601540 0.543610830 C6 C -0.209564980 0.367550700 0.674987210 C7 C 0.231094640 0.384560570 0.582865490 C8 C -0.109819900 0.402186270 0.551244510 C9 C 0.518646600 0.288523290 0.465437990 C10 C 0.011674880 0.364551280 0.667309090 C11 C 0.618828480 0.206103720 0.473164050 C12 C 0.467399160 0.330065820 0.463543500 C13 C 0.433397390 0.391697690 0.695815250 C14 C 0.124749560 0.351133460 0.703121870 C15 C 0.360016930 0.392360710 0.546498550 C16 C 0.418822170 0.347987270 0.537144000 C17 C 0.555045770 0.447164090 0.761744460 C18 C 0.420250660 0.324624130 0.615230160 C19 C 0.493925390 0.407261610 0.767281820 C20 C 0.232627310 0.361175550 0.660923850 C21 C 0.618470620 0.512903970 0.677808750 C22 C 0.120646300 0.397631750 0.548008840 C23 C 0.491686300 0.454037030 0.612487370 C24 C 0.431977330 0.415098940 0.617774420 C25 C 0.554342540 0.470789040 0.684417200 C26 C 0.676867890 0.502328110 0.829055830 C27 C -0.218718480 0.390040020 0.600548910 C28 C 0.620924810 0.226398550 0.395982490 C29 C 0.679741530 0.526641240 0.756702320 N1 N -0.098482580 0.354980970 0.708109610 N2 N 0.569951330 0.224721740 0.545272940 N3 N 0.616772060 0.463732780 0.832427500 H1 H 0.363825420 0.331282090 0.750400940 H2 H -0.096253140 0.338300530 0.763692500 H3 H 0.470853040 0.265951610 0.679090720 H4 H 0.570445570 0.208377860 0.601276610 H5 H 0.468149120 0.346868180 0.402367570 H6 H 0.125911370 0.333161720 0.763111130 H7 H 0.358888510 0.410373650 0.486360780 H8 H 0.495017670 0.389283920 0.827264480 H9 H 0.115351150 0.415618710 0.488313480 H10 H 0.492858220 0.473004620 0.553912770 H11 H 0.617154610 0.446774250 0.887692700 H12 H 0.728078360 0.557044850 0.756073850 H13 H 0.660248390 0.210808660 0.340096820 H14 H -0.307974160 0.399518090 0.576000350 H15 H 0.655616120 0.174054890 0.482247630 H16 H -0.289415250 0.358239600 0.712494490 H17 H 0.721836470 0.512001830 0.888265520 O1 O -0.114204610 0.422527520 0.483554890 O2 O 0.618889790 0.533993080 0.610975270 O3 O 0.570927400 0.289010050 0.316644990 #END data_TH1_00228 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,1/2+y,1/2-z 4 1/2-x,-y,1/2+z _cell_length_a 17.729 _cell_length_b 6.9089 _cell_length_c 26.1427 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.600571020 0.691652890 0.478533620 C2 C 0.352391900 1.087810680 0.578156000 C3 C 0.788196620 0.980353190 0.550763800 C4 C 0.474875290 0.673944960 0.528796580 C5 C 0.415511570 0.775470230 0.552636720 C6 C 0.905669330 0.772374330 0.595504250 C7 C 0.669570270 0.982134140 0.505331010 C8 C 0.851084780 1.089387850 0.574976170 C9 C 0.414696220 0.979174340 0.553137650 C10 C 0.787561950 0.776645150 0.550273790 C11 C 0.298707120 0.770452690 0.599392150 C12 C 0.474050150 1.080547150 0.529481370 C13 C 0.599798650 0.778564210 0.424804590 C14 C 0.727642800 0.674743120 0.527197900 C15 C 0.600396290 1.068182330 0.478932980 C16 C 0.532037100 0.981700840 0.506196880 C17 C 0.598587510 0.779375550 0.332951670 C18 C 0.532170250 0.777124120 0.505963830 C19 C 0.599249570 0.676599280 0.379546070 C20 C 0.669625170 0.777558170 0.505100410 C21 C 0.597788420 1.093042430 0.283705970 C22 C 0.728100820 1.081348770 0.527869170 C23 C 0.599052830 1.083210020 0.379478560 C24 C 0.599703350 0.983142590 0.424991410 C25 C 0.598483940 0.983093420 0.332602670 C26 C 0.597391990 0.776822800 0.240965800 C27 C 0.909724030 0.968024450 0.597292410 C28 C 0.294516870 0.966076840 0.601235410 C29 C 0.597258640 0.972532790 0.237949150 N1 N 0.846779430 0.677652070 0.572836460 N2 N 0.357033560 0.676102510 0.575958580 N3 N 0.598034500 0.681241600 0.286761290 H1 H 0.600645870 0.533813290 0.478368340 H2 H 0.846210240 0.531895080 0.572440900 H3 H 0.474972920 0.516725320 0.528624580 H4 H 0.357733940 0.530349570 0.575556770 H5 H 0.471774810 1.237288760 0.530532540 H6 H 0.727693340 0.517523220 0.527024230 H7 H 0.600324330 1.225783200 0.479101730 H8 H 0.599329400 0.519379270 0.379394850 H9 H 0.730261910 1.238104550 0.528884410 H10 H 0.598961890 1.239998340 0.377910330 H11 H 0.598110630 0.535475350 0.287101220 H12 H 0.596751810 1.043915470 0.201130940 H13 H 0.247635530 1.036469300 0.620068760 H14 H 0.957062450 1.038714770 0.615511770 H15 H 0.256253070 0.677643970 0.616311050 H16 H 0.948682210 0.679836730 0.611868820 H17 H 0.597003730 0.684912070 0.207399860 O1 O 0.852658650 1.266983370 0.575809810 O2 O 0.597711050 1.270662070 0.282597840 O3 O 0.350673680 1.265395600 0.579014970 #END data_TH1_00229 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 1/2-x,1/2+y,-z 4 -x,-y,+z _cell_length_a 10.5098 _cell_length_b 35.8996 _cell_length_c 6.9093 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.070689680 0.124836540 0.436778920 C2 C 0.306375080 0.002350240 0.850287500 C3 C 0.253610780 0.217492180 0.720725670 C4 C 0.191729870 0.062018780 0.427923830 C5 C 0.248065230 0.032744570 0.533597630 C6 C 0.370768200 0.274113930 0.509878520 C7 C 0.136726120 0.159569620 0.725461220 C8 C 0.314806940 0.248592450 0.828162890 C9 C 0.247276470 0.033067050 0.737298040 C10 C 0.254379150 0.216453700 0.517090350 C11 C 0.360549780 -0.025589240 0.536805510 C12 C 0.189398330 0.063062920 0.834462490 C13 C -0.063799020 0.125517190 0.520575640 C14 C 0.196036090 0.186828940 0.416709270 C15 C 0.067966090 0.126097680 0.813208090 C16 C 0.134373150 0.091659320 0.731563920 C17 C -0.292255400 0.126203790 0.516108930 C18 C 0.135814230 0.090993190 0.527038960 C19 C -0.175355460 0.125511220 0.416043620 C20 C 0.138170750 0.158864850 0.520940810 C21 C -0.417831250 0.127623500 0.826843560 C22 C 0.193712970 0.188506740 0.823190100 C23 C -0.179537240 0.126876100 0.822517490 C24 C -0.065353840 0.126202650 0.725097810 C25 C -0.295134430 0.126889550 0.719740150 C26 C -0.521008740 0.126887850 0.508270850 C27 C 0.373419430 0.276793720 0.705372880 C28 C 0.363067950 -0.026980640 0.732665900 C29 C -0.530443400 0.127567360 0.703743460 N1 N 0.313402950 0.245017380 0.416649870 N2 N 0.305120750 0.003193000 0.438376830 N3 N -0.406167000 0.126222630 0.415352600 H1 H 0.071836790 0.124308620 0.278981400 H2 H 0.313837180 0.244218160 0.270947730 H3 H 0.192854880 0.061504440 0.270744590 H4 H 0.305581030 0.003020630 0.292618500 H5 H 0.190392840 0.062488190 0.991317630 H6 H 0.197155430 0.186291370 0.259531900 H7 H 0.066830120 0.126626110 0.970767040 H8 H -0.174179380 0.124987790 0.258866050 H9 H 0.194763480 0.190122720 0.979848110 H10 H -0.184985150 0.127416470 0.979164190 H11 H -0.403882560 0.125731700 0.269653480 H12 H -0.622718620 0.128087350 0.772986640 H13 H 0.407669190 -0.050134620 0.806338330 H14 H 0.419580930 0.300163320 0.774864350 H15 H 0.402144060 -0.047117290 0.447013890 H16 H 0.413784250 0.294787460 0.416295420 H17 H -0.603583330 0.126834260 0.414461030 O1 O 0.315181250 0.249995950 1.005670500 O2 O -0.422339910 0.128239010 1.004340350 O3 O 0.306704520 0.002128140 1.027941240 #END data_TH1_00230 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,1/2+z 3 1/2-x,1/2+y,1/2+z 4 1/2+x,1/2-y,+z _cell_length_a 10.4906 _cell_length_b 35.9794 _cell_length_c 6.9128 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.070174160 0.623567590 0.773473740 C2 C 0.310482890 0.499522180 1.165905350 C3 C 0.250190670 0.714719020 1.072994380 C4 C 0.193605870 0.561338880 0.754041720 C5 C 0.251045590 0.531649050 0.854670940 C6 C 0.365617770 0.772852510 0.872072560 C7 C 0.135100630 0.656584240 1.067800600 C8 C 0.310410440 0.745237590 1.185646130 C9 C 0.250225700 0.530688360 1.058211300 C10 C 0.251014900 0.714965230 0.869397380 C11 C 0.365750080 0.473790650 0.848044900 C12 C 0.191196980 0.559818790 1.160328480 C13 C -0.064586710 0.623322940 0.857201980 C14 C 0.193601660 0.685882110 0.764047060 C15 C 0.067367740 0.622451940 1.149719290 C16 C 0.135092980 0.588819130 1.062357360 C17 C -0.293475740 0.623361490 0.852693590 C18 C 0.136578340 0.589444230 0.857935390 C19 C -0.176333270 0.623644570 0.752699290 C20 C 0.136590870 0.657170770 0.863376610 C21 C -0.419354020 0.622454190 1.163252950 C22 C 0.191179270 0.684994310 1.170383700 C23 C -0.180606830 0.622439280 1.158974520 C24 C -0.066186650 0.622716810 1.061624380 C25 C -0.296402220 0.622757340 1.056225070 C26 C -0.522661880 0.623417820 0.844816730 C27 C 0.368163200 0.774304250 1.067818450 C28 C 0.368303060 0.471179920 1.043464670 C29 C -0.532154790 0.622839360 1.040192430 N1 N 0.309165140 0.744254070 0.773957570 N2 N 0.309234660 0.502947030 0.754570260 N3 N -0.407582900 0.623677210 0.751965150 H1 H 0.071355960 0.624036040 0.615753330 H2 H 0.309641090 0.744373860 0.628273220 H3 H 0.194765010 0.561816900 0.596941230 H4 H 0.309715030 0.503692360 0.608936290 H5 H 0.192198840 0.558263040 1.316921690 H6 H 0.194755920 0.686336950 0.606944480 H7 H 0.066197080 0.621985540 1.307201460 H8 H -0.175122640 0.624113680 0.595598970 H9 H 0.192161470 0.685624520 1.327152230 H10 H -0.186097470 0.621977810 1.315544340 H11 H -0.405264110 0.624109850 0.606337520 H12 H -0.624619630 0.622650510 1.109385290 H13 H 0.413778770 0.447759610 1.113157620 H14 H 0.413592330 0.797307870 1.141240220 H15 H 0.408172060 0.453009910 0.754719850 H16 H 0.408003980 0.794183010 0.782130970 H17 H -0.605374020 0.623710130 0.751037550 O1 O 0.310720660 0.745522920 1.363205750 O2 O -0.423908230 0.621939390 1.340664400 O3 O 0.310804400 0.498185420 1.343334720 #END data_TH1_00231 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 22.4777 _cell_length_b 10.2447 _cell_length_c 21.9818 _cell_angle_alpha 90.0 _cell_angle_beta 73.9239 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.209009460 0.649797310 0.144216100 C2 C 0.192428790 0.093380700 0.103150120 C3 C 0.396488730 0.672596790 0.157953270 C4 C 0.182123310 0.460391000 0.078401670 C5 C 0.178734200 0.324429850 0.069969080 C6 C 0.480835610 0.851520000 0.086543170 C7 C 0.293622400 0.580110770 0.187198310 C8 C 0.460359400 0.675055550 0.165094980 C9 C 0.195813400 0.236953160 0.111566880 C10 C 0.378631950 0.758380230 0.116173920 C11 C 0.154750500 0.143542890 0.011132570 C12 C 0.216381170 0.287034630 0.161823920 C13 C 0.170153390 0.666626550 0.212755760 C14 C 0.317937640 0.755206050 0.109786490 C15 C 0.240853450 0.490184850 0.221758920 C16 C 0.219721260 0.419702790 0.170125510 C17 C 0.091385010 0.757925410 0.299353760 C18 C 0.202426770 0.506484370 0.128014410 C19 C 0.122777280 0.754895130 0.234241640 C20 C 0.276287630 0.666798730 0.145075870 C21 C 0.075359980 0.674425140 0.410602000 C22 C 0.352880300 0.583352030 0.193373060 C23 C 0.156736380 0.583027010 0.318448600 C24 C 0.187429190 0.579935010 0.254915200 C25 C 0.108128040 0.672130450 0.341839130 C26 C 0.012229580 0.850797700 0.385382580 C27 C 0.500976150 0.771795940 0.125833080 C28 C 0.170463510 0.054199300 0.049395970 C29 C 0.026013910 0.771052190 0.428721150 N1 N 0.421649470 0.846095690 0.081378260 N2 N 0.158525180 0.274857600 0.020545230 N3 N 0.043535080 0.845515610 0.322510470 H1 H 0.195663290 0.716705890 0.111708620 H2 H 0.408771930 0.907387270 0.051513190 H3 H 0.168835790 0.527071030 0.046031540 H4 H 0.146331300 0.337628130 -0.009163870 H5 H 0.229195630 0.217136930 0.193010480 H6 H 0.304623140 0.821833190 0.077412360 H7 H 0.254184120 0.423376920 0.254214020 H8 H 0.109497750 0.821533600 0.201849760 H9 H 0.368071790 0.518636640 0.225117900 H10 H 0.168510170 0.518299730 0.352370400 H11 H 0.031632820 0.906815440 0.292026120 H12 H 0.000392110 0.777616570 0.478139030 H13 H 0.166970990 -0.049047300 0.040705320 H14 H 0.548093450 0.778460580 0.128858300 H15 H 0.138333950 0.116295320 -0.029015100 H16 H 0.510329610 0.923970120 0.057020700 H17 H -0.024263550 0.923162530 0.397948150 O1 O 0.476826700 0.601041760 0.201255680 O2 O 0.089280910 0.600450670 0.448403740 O3 O 0.207131060 0.015522720 0.138897770 #END data_TH1_00232 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 1/2-x,1/2+y,-z 4 -x,-y,+z _cell_length_a 26.6875 _cell_length_b 15.815 _cell_length_c 6.9141 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.413994290 0.250894950 0.734107050 C2 C 0.238396390 0.124438080 1.134737350 C3 C 0.528674450 0.104270190 1.018449380 C4 C 0.324639250 0.187352860 0.718839030 C5 C 0.282649110 0.157081260 0.821428690 C6 C 0.599746990 0.013595250 0.808053510 C7 C 0.456512720 0.196429920 1.022837940 C8 C 0.567137530 0.055110240 1.126013550 C9 C 0.282461910 0.156206500 1.024985550 C10 C 0.527905580 0.105343800 0.814918530 C11 C 0.199631780 0.097945580 0.818669190 C12 C 0.324834960 0.186003040 1.125131810 C13 C 0.420680710 0.338957830 0.821150000 C14 C 0.491263290 0.152191980 0.714416010 C15 C 0.414594220 0.249941510 1.110338600 C16 C 0.365851540 0.215567800 1.025245540 C17 C 0.431882430 0.489617780 0.822301900 C18 C 0.365552850 0.216106440 0.820829960 C19 C 0.426022950 0.413273530 0.719433490 C20 C 0.456162200 0.196976210 0.818424690 C21 C 0.438427650 0.570143890 1.135904770 C22 C 0.492305570 0.150672550 1.120685770 C23 C 0.426730660 0.413062280 1.125724400 C24 C 0.421010360 0.338489260 1.025566640 C25 C 0.432274870 0.490029030 1.025860710 C26 C 0.443104940 0.640496140 0.820092520 C27 C 0.602581520 0.009890760 1.003457710 C28 C 0.197030860 0.095383120 1.014217700 C29 C 0.443809910 0.645289080 1.015659640 N1 N 0.563743660 0.059614830 0.714702340 N2 N 0.240900510 0.127699940 0.723268950 N3 N 0.437351590 0.565457430 0.724416570 H1 H 0.413743570 0.251290880 0.576392300 H2 H 0.563123620 0.060473860 0.569074670 H3 H 0.324405660 0.187755870 0.561743290 H4 H 0.241117140 0.128379440 0.577619100 H5 H 0.323519000 0.184485620 1.281791910 H6 H 0.490998930 0.152604750 0.557320990 H7 H 0.414845900 0.249539660 1.267814750 H8 H 0.425774930 0.413645160 0.562337660 H9 H 0.493915130 0.148550880 1.277268420 H10 H 0.427195070 0.415509590 1.282395030 H11 H 0.437060330 0.565015080 0.578763770 H12 H 0.448430690 0.705621260 1.087122610 H13 H 0.163849260 0.071475240 1.085458490 H14 H 0.631511830 -0.027093840 1.073050210 H15 H 0.169282500 0.076653370 0.726753980 H16 H 0.625739210 -0.019563160 0.714644040 H17 H 0.447046290 0.695623570 0.728378590 O1 O 0.568426660 0.053355840 1.303432100 O2 O 0.438883340 0.571817420 1.313388240 O3 O 0.237514790 0.123134230 1.312213300 #END data_TH1_00233 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 27.9879 _cell_length_b 6.9148 _cell_length_c 35.3427 _cell_angle_alpha 90.0 _cell_angle_beta 112.2442 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.141129320 0.193982110 0.868956870 C2 C 0.279811450 0.587643100 0.807275350 C3 C -0.000872510 0.491456570 0.800361110 C4 C 0.210581680 0.175222530 0.837193410 C5 C 0.243777140 0.276144240 0.822451790 C6 C -0.091142580 0.289343220 0.756591790 C7 C 0.089552650 0.487513960 0.844115680 C8 C -0.048422110 0.603419740 0.777405420 C9 C 0.244962930 0.479642500 0.822738560 C10 C -0.001104370 0.287913160 0.800159860 C11 C 0.308347780 0.270140220 0.792932610 C12 C 0.212503310 0.581420970 0.837963660 C13 C 0.156325070 0.278056290 0.911900410 C14 C 0.044209720 0.183218520 0.822043170 C15 C 0.142582610 0.570142710 0.869818120 C16 C 0.180078250 0.483164060 0.852362210 C17 C 0.181664000 0.274171260 0.984849910 C18 C 0.179267740 0.278788030 0.851904540 C19 C 0.168386050 0.173883130 0.947524380 C20 C 0.088793100 0.283136530 0.843661130 C21 C 0.196549750 0.584996440 1.024941130 C22 C 0.045288200 0.589456690 0.822740820 C23 C 0.170093990 0.580070030 0.948850670 C24 C 0.157122960 0.482432740 0.912392290 C25 C 0.182607190 0.477660650 0.985764750 C26 C 0.207015240 0.266919290 1.057893450 C27 C -0.093545290 0.485001300 0.755516070 C28 C 0.311371100 0.465537680 0.792348710 C29 C 0.208659960 0.462272740 1.060901690 N1 N -0.046589140 0.191871360 0.778106740 N2 N 0.275755760 0.176377050 0.807441310 N3 N 0.193991220 0.173777750 1.021225280 H1 H 0.140518500 0.036297270 0.868594030 H2 H -0.046667110 0.046226580 0.778005890 H3 H 0.209960000 0.018157350 0.836836340 H4 H 0.274841680 0.030772560 0.807262930 H5 H 0.214325390 0.737990520 0.837763260 H6 H 0.043619550 0.026151630 0.821690490 H7 H 0.143189670 0.727589320 0.870177280 H8 H 0.167770560 0.016818100 0.947152000 H9 H 0.044192330 0.746166330 0.822280750 H10 H 0.171174480 0.736616220 0.950586510 H11 H 0.193290910 0.028179630 1.020498980 H12 H 0.219103530 0.531699840 1.090364270 H13 H 0.337547400 0.535463750 0.780671680 H14 H -0.129379780 0.557907320 0.738206070 H15 H 0.331487730 0.177061960 0.781981030 H16 H -0.124253410 0.198969130 0.740528480 H17 H 0.215885260 0.173387970 1.084262240 O1 O -0.049002010 0.780921740 0.777192130 O2 O 0.197578310 0.762376460 1.026375620 O3 O 0.281397190 0.765040990 0.807255800 #END data_TH1_00234 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 14.2154 _cell_length_b 6.9022 _cell_length_c 35.8447 _cell_angle_alpha 90.0 _cell_angle_beta 114.4899 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.784693300 0.919045110 0.117017360 C2 C 1.052446230 0.497483140 0.059791810 C3 C 0.867001070 0.642630490 0.234318740 C4 C 0.922129050 0.923975980 0.087080910 C5 C 0.986127620 0.816371110 0.073424600 C6 C 0.921511020 0.858466990 0.305996320 C7 C 0.813561850 0.633003150 0.160994550 C8 C 0.894469490 0.537709100 0.273685120 C9 C 0.985303910 0.612500870 0.074117740 C10 C 0.868287380 0.846383030 0.233004480 C11 C 1.113820380 0.809509000 0.045674040 C12 C 0.919620140 0.517123530 0.088657910 C13 C 0.678199870 0.834477980 0.090907760 C14 C 0.842082670 0.944365550 0.195501230 C15 C 0.781728120 0.542343820 0.118618190 C16 C 0.857107980 0.621908190 0.102000120 C17 C 0.497603170 0.837737940 0.045737410 C18 C 0.858675750 0.826582200 0.101139040 C19 C 0.590234770 0.938490760 0.068268710 C20 C 0.815158250 0.837669770 0.160100880 C21 C 0.397658800 0.526125570 0.022688250 C22 C 0.839156750 0.537617450 0.197625970 C23 C 0.586052490 0.531716420 0.069751490 C24 C 0.676529510 0.629807580 0.091762730 C25 C 0.494888400 0.633952000 0.046324930 C26 C 0.316773800 0.844370540 0.000495920 C27 C 0.921823210 0.663002060 0.309387320 C28 C 1.116749440 0.613378790 0.045529960 C29 C 0.308893540 0.648714160 -0.000257700 N1 N 0.895724660 0.949334550 0.269164330 N2 N 1.050865850 0.909830980 0.059108150 N3 N 0.407764700 0.937960310 0.022658740 H1 H 0.785940020 1.076956790 0.116348030 H2 H 0.896591490 1.095115790 0.268152390 H3 H 0.923349330 1.081269670 0.086420590 H4 H 1.051334150 1.055714540 0.058641640 H5 H 0.920799160 0.360086180 0.088802960 H6 H 0.843314010 1.101655650 0.194819750 H7 H 0.780489800 0.384671040 0.119289540 H8 H 0.591501400 1.095782390 0.067610790 H9 H 0.838915340 0.380938160 0.199670130 H10 H 0.581406180 0.374933820 0.069567070 H11 H 0.409884310 1.083771340 0.022283060 H12 H 0.235791790 0.578935360 -0.018093250 H13 H 1.167401870 0.538188430 0.034709580 H14 H 0.942602560 0.595412470 0.338972110 H15 H 1.161003760 0.898036910 0.035193160 H16 H 0.941601570 0.953888540 0.332168340 H17 H 0.251693380 0.937807650 -0.016350250 O1 O 0.893838350 0.360141550 0.275469350 O2 O 0.393704260 0.348484180 0.022815350 O3 O 1.052866500 0.319650040 0.060166160 #END data_TH1_00235 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,1/2+z 3 1/2-x,1/2+y,1/2+z 4 1/2+x,1/2-y,+z _cell_length_a 35.3476 _cell_length_b 10.4727 _cell_length_c 6.9108 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.125247580 0.929816040 0.673740660 C2 C 0.125640000 1.418015280 0.277643070 C3 C 0.218551740 0.746556750 0.382595880 C4 C 0.125549840 1.176839060 0.691417640 C5 C 0.125643560 1.293628250 0.589908570 C6 C 0.277064890 0.631221750 0.588937250 C7 C 0.159518660 0.862712360 0.382411090 C8 C 0.249814070 0.685134600 0.272745490 C9 C 0.125545540 1.295444420 0.386261730 C10 C 0.218289760 0.746873630 0.586256280 C11 C 0.125943140 1.523237670 0.594899890 C12 C 0.125356090 1.178894700 0.284929800 C13 C 0.090654500 0.863267320 0.587797570 C14 C 0.188497060 0.805387530 0.688936250 C15 C 0.125067380 0.930562510 0.297317240 C16 C 0.125265950 1.064817570 0.383760330 C17 C 0.031696740 0.749343360 0.588596850 C18 C 0.125363270 1.064335930 0.588279460 C19 C 0.061722720 0.807067330 0.690525380 C20 C 0.159597750 0.862348140 0.586929970 C21 C -0.000275830 0.688473520 0.275887490 C22 C 0.188619380 0.805550720 0.282436490 C23 C 0.061207610 0.807256950 0.284037870 C24 C 0.090537260 0.863635440 0.383277310 C25 C 0.031236150 0.749048700 0.384946260 C26 C -0.027338480 0.635229220 0.592761430 C27 C 0.279029650 0.627541580 0.393286570 C28 C 0.125856540 1.531677510 0.399330030 C29 C -0.029501660 0.631618270 0.397163080 N1 N 0.247785790 0.688745160 0.684425500 N2 N 0.125839080 1.408476430 0.689235910 N3 N 0.002164940 0.691975270 0.687511110 H1 H 0.125324880 0.929503490 0.831535780 H2 H 0.247540500 0.689083450 0.830149960 H3 H 0.125627980 1.176484730 0.848592930 H4 H 0.125911110 1.406951290 0.834947840 H5 H 0.125288700 1.183539310 0.128231800 H6 H 0.188562210 0.805099940 0.846112150 H7 H 0.124993280 0.930875230 0.139760700 H8 H 0.061809610 0.806765200 0.847700810 H9 H 0.189651790 0.803665920 0.125694930 H10 H 0.060020430 0.805409640 0.127324080 H11 H 0.002552630 0.692296790 0.833227640 H12 H -0.053213410 0.585982100 0.326447230 H13 H 0.125944580 1.623917420 0.328947390 H14 H 0.302569890 0.581299190 0.321978950 H15 H 0.126098660 1.606600600 0.687673370 H16 H 0.298495600 0.588970400 0.680870730 H17 H -0.048774020 0.593521360 0.685232990 O1 O 0.250560280 0.683878680 0.095177480 O2 O -0.001187420 0.687185210 0.098340450 O3 O 0.125569240 1.421602870 0.100107520 #END data_TH1_00236 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 22.3894 _cell_length_b 10.2251 _cell_length_c 35.6467 _cell_angle_alpha 90.0 _cell_angle_beta 144.6196 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.323736840 0.388058670 0.209217500 C2 C 0.336170460 0.952720780 0.200963940 C3 C 0.015550940 0.340531740 0.094959800 C4 C 0.360406950 0.592283340 0.187140930 C5 C 0.362432890 0.729887390 0.185715720 C6 C -0.123125560 0.165063610 -0.008278440 C7 C 0.184657510 0.439673460 0.182223280 C8 C -0.089440490 0.329186330 0.057678320 C9 C 0.334327020 0.807525850 0.202283850 C10 C 0.044891780 0.264708320 0.078806420 C11 C 0.394862330 0.923989640 0.166094890 C12 C 0.304079420 0.745913530 0.220336560 C13 C 0.391715070 0.363334280 0.278309060 C14 C 0.144662660 0.276252280 0.114500100 C15 C 0.271413540 0.529338560 0.240053540 C16 C 0.302051730 0.611624940 0.221752480 C17 C 0.528195650 0.265740290 0.384131710 C18 C 0.330470880 0.534799560 0.205005750 C19 C 0.473027320 0.276955380 0.321943020 C20 C 0.213140410 0.362948360 0.165496860 C21 C 0.558334620 0.330592160 0.466901890 C22 C 0.087248000 0.428272080 0.147333140 C23 C 0.417266870 0.428992480 0.355817300 C24 C 0.363331250 0.440063190 0.295097810 C25 C 0.500728270 0.341578220 0.401466340 C26 C 0.665322550 0.166726530 0.489823190 C27 C -0.156221220 0.235025700 0.004708190 C28 C 0.368799560 1.004263480 0.181447560 C29 C 0.642920980 0.236723680 0.509563170 N1 N -0.025833890 0.178449790 0.027239180 N2 N 0.392142250 0.790796470 0.167954810 N3 N 0.610358590 0.179788650 0.429154000 H1 H 0.345666020 0.328835050 0.196288220 H2 H -0.004674390 0.124291270 0.015766650 H3 H 0.382240980 0.533255640 0.174264100 H4 H 0.412215510 0.735052570 0.156115380 H5 H 0.282891990 0.808424560 0.232807120 H6 H 0.166539810 0.217281300 0.101639050 H7 H 0.249509610 0.588473190 0.252958150 H8 H 0.494846090 0.217972190 0.309047570 H9 H 0.062285550 0.485227870 0.158537790 H10 H 0.398054560 0.485967470 0.370653210 H11 H 0.629877450 0.125619450 0.416646440 H12 H 0.687854630 0.224170110 0.557883350 H13 H 0.371738930 1.109285470 0.179503150 H14 H -0.233674510 0.222226840 -0.024292530 H15 H 0.419297290 0.960475410 0.151499910 H16 H -0.171618900 0.094677020 -0.047419160 H17 H 0.727855890 0.096556480 0.520827130 O1 O -0.116500200 0.394459920 0.070993710 O2 O 0.535561150 0.395828480 0.482934340 O3 O 0.311914010 1.022115190 0.215220220 #END data_TH1_00237 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 22.5132 _cell_length_b 10.2639 _cell_length_c 26.0943 _cell_angle_alpha 90.0 _cell_angle_beta 128.8866 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.393558630 0.898793390 0.289002700 C2 C 0.445171410 0.341732320 0.303445500 C3 C 0.325645320 0.928181690 0.410699330 C4 C 0.481763390 0.706910740 0.311367040 C5 C 0.492190500 0.570862060 0.314361040 C6 C 0.393488070 1.107402300 0.513522450 C7 C 0.316262070 0.833344810 0.321137880 C8 C 0.299387020 0.932969660 0.450633890 C9 C 0.434823890 0.485376150 0.300452070 C10 C 0.383437200 1.011946550 0.424182250 C11 C 0.570940410 0.387786620 0.334399550 C12 C 0.366731810 0.537542760 0.283476070 C13 C 0.318463830 0.916350120 0.219410000 C14 C 0.407883740 1.006572640 0.385986400 C15 C 0.286645830 0.742885120 0.263076570 C16 C 0.356456640 0.670299600 0.280532030 C17 C 0.232178500 1.007440080 0.110808810 C18 C 0.414518710 0.755069320 0.294610900 C19 C 0.305116410 1.003508970 0.173075450 C20 C 0.374348550 0.918019400 0.335195900 C21 C 0.096666610 0.926908510 0.030623400 C22 C 0.292472170 0.838731600 0.358467890 C23 C 0.189195360 0.835639760 0.144488190 C24 C 0.260347020 0.831671110 0.205288030 C25 C 0.173805340 0.923647870 0.096113480 C26 C 0.146722670 1.100070350 0.002291130 C27 C 0.338238160 1.029685720 0.503167980 C28 C 0.518103130 0.300292450 0.321614610 C29 C 0.088131550 1.022242570 -0.014994720 N1 N 0.415977940 1.099869530 0.475616620 N2 N 0.559146410 0.519240490 0.331068220 N3 N 0.216863550 1.093956220 0.063107530 H1 H 0.438377600 0.964149220 0.299873840 H2 H 0.457319700 1.159714480 0.485176120 H3 H 0.526392800 0.772044560 0.322193770 H4 H 0.600118750 0.580588740 0.341004600 H5 H 0.323687230 0.469146700 0.273058610 H6 H 0.452525100 1.071652660 0.396796930 H7 H 0.241897360 0.677627650 0.252227140 H8 H 0.349770550 1.068600910 0.183921280 H9 H 0.248123460 0.775602920 0.349350840 H10 H 0.143050100 0.772450920 0.131644150 H11 H 0.258715580 1.153823240 0.073729350 H12 H 0.033294580 1.029422310 -0.063504240 H13 H 0.529132900 0.196880410 0.324670810 H14 H 0.321712010 1.037991580 0.534017460 H15 H 0.625429920 0.358847770 0.347960210 H16 H 0.422983740 1.179799960 0.552297450 H17 H 0.141461570 1.171452170 -0.030927510 O1 O 0.249094250 0.860736090 0.439667070 O2 O 0.045011810 0.854678780 0.016867900 O3 O 0.395845170 0.265591440 0.291512160 #END data_TH1_00238 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 -x,-y,-z 4 +x,-y,1/2+z _cell_length_a 14.2301 _cell_length_b 6.9087 _cell_length_c 36.316 _cell_angle_alpha 90.0 _cell_angle_beta 114.342 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.721717750 0.456209730 0.382316340 C2 C 1.109814500 0.832826240 0.479231490 C3 C 0.642239720 0.758765600 0.269519430 C4 C 0.915427200 0.428698930 0.430217480 C5 C 1.008353850 0.525547040 0.453434580 C6 C 0.587207750 0.559630110 0.196830300 C7 C 0.694996800 0.751706490 0.341813570 C8 C 0.615748540 0.872439070 0.231781240 C9 C 1.012263930 0.729099620 0.454851700 C10 C 0.639768540 0.555098480 0.268821330 C11 C 1.188563290 0.511414940 0.497998380 C12 C 0.922002170 0.835061260 0.432738030 C13 C 0.648132000 0.543267650 0.398804880 C14 C 0.665023190 0.448775810 0.304791020 C15 C 0.726898410 0.832563060 0.384425140 C16 C 0.831238370 0.740783490 0.410060430 C17 C 0.520479610 0.544401130 0.426099600 C18 C 0.828363570 0.536305460 0.408900310 C19 C 0.583977770 0.441508840 0.411648820 C20 C 0.692202250 0.547223230 0.340691700 C21 C 0.455888540 0.858095360 0.442586320 C22 C 0.670319390 0.855239490 0.306676440 C23 C 0.588880540 0.847931030 0.414075020 C24 C 0.650904850 0.747750450 0.399959590 C25 C 0.522498760 0.748025560 0.427409230 C26 C 0.392585660 0.542173730 0.453406080 C27 C 0.588046880 0.755497660 0.195402100 C28 C 1.197574460 0.706627650 0.500660550 C29 C 0.390797230 0.737803470 0.455460130 N1 N 0.612109180 0.460560760 0.232209580 N2 N 1.097310190 0.421657940 0.475220520 N3 N 0.455067300 0.446475550 0.439238010 H1 H 0.719547470 0.298444090 0.381430920 H2 H 0.610390940 0.314824500 0.231780450 H3 H 0.913232440 0.271554730 0.429326180 H4 H 1.094336750 0.276022530 0.474160890 H5 H 0.927562690 0.991557620 0.434455820 H6 H 0.662872340 0.291627770 0.303923680 H7 H 0.729067910 0.990090300 0.385306740 H8 H 0.581829660 0.284362840 0.410760370 H9 H 0.671473930 1.012088420 0.306195110 H10 H 0.588622460 1.004652460 0.415466140 H11 H 0.453747120 0.300775900 0.438273710 H12 H 0.340489750 0.809283280 0.466814990 H13 H 1.270854340 0.773330560 0.518938490 H14 H 0.567962680 0.829684710 0.166932240 H15 H 1.252882510 0.415332670 0.513700860 H16 H 0.566839890 0.470337620 0.170127010 H17 H 0.344794650 0.450424270 0.462829860 O1 O 0.617471110 1.050074910 0.231763460 O2 O 0.456508680 1.035638150 0.443955270 O3 O 1.114804680 1.010200360 0.480845970 #END data_TH1_00239 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,+z 3 1/4-x,1/4+y,1/4+z 4 1/4+x,1/4-y,1/4+z 5 +x,1/2+y,1/2+z 6 -x,1/2-y,1/2+z 7 1/4-x,3/4+y,3/4+z 8 1/4+x,3/4-y,3/4+z 9 1/2+x,+y,1/2+z 10 1/2-x,-y,1/2+z 11 3/4-x,1/4+y,3/4+z 12 3/4+x,1/4-y,3/4+z 13 1/2+x,1/2+y,+z 14 1/2-x,1/2-y,+z 15 3/4-x,3/4+y,1/4+z 16 3/4+x,3/4-y,1/4+z _cell_length_a 72.7399 _cell_length_b 20.1689 _cell_length_c 6.8982 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.687967840 0.218505520 0.491426080 C2 C 0.748721460 0.101094230 0.068865620 C3 C 0.642432290 0.130658130 0.183946830 C4 C 0.718757610 0.154034500 0.495609420 C5 C 0.733289100 0.126098960 0.387772150 C6 C 0.613957190 0.066925580 0.379934010 C7 C 0.671205680 0.190331950 0.194148360 C8 C 0.627168600 0.101505790 0.068628700 C9 C 0.733470340 0.130359920 0.184123940 C10 C 0.642604480 0.126393850 0.387594620 C11 C 0.761899990 0.066401730 0.380219710 C12 C 0.718922880 0.162940900 0.089203500 C13 C 0.687984250 0.290071360 0.418902090 C14 C 0.657147350 0.154226200 0.495487100 C15 C 0.687976520 0.227052360 0.115141490 C16 C 0.704728380 0.190232810 0.194215000 C17 C 0.687999470 0.408860190 0.442548940 C18 C 0.704714300 0.185609620 0.398662990 C19 C 0.687989680 0.346138000 0.532822780 C20 C 0.671210670 0.185706190 0.398594880 C21 C 0.688014920 0.480086850 0.142287160 C22 C 0.656999840 0.163140570 0.089082590 C23 C 0.687999490 0.356012610 0.126609260 C24 C 0.687988970 0.294754070 0.214464770 C25 C 0.688004640 0.414215040 0.239114010 C26 C 0.688010800 0.527739840 0.469592170 C27 C 0.612956170 0.069291910 0.183994300 C28 C 0.762908620 0.068757970 0.184283140 C29 C 0.688015840 0.536351310 0.274867960 N1 N 0.628249800 0.094395380 0.480545770 N2 N 0.747621880 0.093992030 0.480779280 N3 N 0.688002660 0.466223920 0.552890390 H1 H 0.687963810 0.214919950 0.649162460 H2 H 0.628400910 0.091403170 0.626271490 H3 H 0.718747950 0.150472360 0.652728240 H4 H 0.747463550 0.090998490 0.626503900 H5 H 0.719466010 0.165371140 -0.067674000 H6 H 0.657149170 0.150666560 0.652606570 H7 H 0.687979870 0.230627660 -0.042357320 H8 H 0.687984420 0.342549130 0.689936430 H9 H 0.656461610 0.165584340 -0.067795110 H10 H 0.688002260 0.361814300 -0.029615240 H11 H 0.687998730 0.462275700 0.698430160 H12 H 0.688020520 0.585676780 0.213355370 H13 H 0.774385510 0.046453100 0.108895170 H14 H 0.601467610 0.047081860 0.108565200 H15 H 0.772307240 0.042611210 0.468394750 H16 H 0.603532450 0.043217730 0.468070140 H17 H 0.688011710 0.568929470 0.570354700 O1 O 0.626770980 0.104690300 -0.109021530 O2 O 0.688013830 0.485794920 -0.034871750 O3 O 0.749126270 0.104270410 -0.108784020 #END data_TH1_00240 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,-z _cell_length_a 28.0031 _cell_length_b 6.9121 _cell_length_c 17.7533 _cell_angle_alpha 90.0 _cell_angle_beta 67.4191 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.142776740 0.300625910 0.262035280 C2 C 0.197367850 0.693361860 -0.048537040 C3 C -0.001076630 0.588891680 0.399674510 C4 C 0.170663460 0.281293810 0.105231820 C5 C 0.183710810 0.381997140 0.030925440 C6 C -0.090623320 0.380837240 0.486818650 C7 C 0.089624090 0.590854120 0.312189330 C8 C -0.049300720 0.697774740 0.445786160 C9 C 0.183673290 0.585589150 0.029451850 C10 C -0.000323050 0.385287470 0.399709690 C11 C 0.209586270 0.375463910 -0.114836730 C12 C 0.170406640 0.687682580 0.103287790 C13 C 0.180374140 0.388487970 0.296146540 C14 C 0.045627970 0.283529040 0.355776010 C15 C 0.142407560 0.676965340 0.260969820 C16 C 0.157659830 0.589638960 0.175868500 C17 C 0.244664950 0.390996520 0.354817930 C18 C 0.157852480 0.385165990 0.176495560 C19 C 0.212077020 0.287408940 0.325274660 C20 C 0.089854090 0.386381400 0.312737580 C21 C 0.279059050 0.705421410 0.385599660 C22 C 0.044740160 0.689928660 0.355107380 C23 C 0.212028210 0.693823710 0.324441240 C24 C 0.180194630 0.592963670 0.295586960 C25 C 0.244861520 0.594622010 0.354600870 C26 C 0.309041780 0.390145170 0.413597030 C27 C -0.093979880 0.576382410 0.489326770 C28 C 0.210306120 0.570936170 -0.120502970 C29 C 0.311106650 0.585815970 0.415102760 N1 N -0.045472320 0.286253290 0.443622860 N2 N 0.196771250 0.281918920 -0.041831290 N3 N 0.277014100 0.293763890 0.384543080 H1 H 0.142929220 0.142865930 0.262482090 H2 H -0.044844520 0.140570780 0.443563750 H3 H 0.170808940 0.124153750 0.105704460 H4 H 0.196769790 0.136247630 -0.040633150 H5 H 0.170738600 0.844316410 0.100093330 H6 H 0.045798100 0.126388480 0.356203240 H7 H 0.142251340 0.834486670 0.260524000 H8 H 0.212216970 0.130268010 0.325716180 H9 H 0.042883030 0.846602040 0.356315450 H10 H 0.213086200 0.850564990 0.325110170 H11 H 0.276809900 0.148062060 0.384641600 H12 H 0.336853710 0.657844560 0.438480030 H13 H 0.220610470 0.640684110 -0.179172470 H14 H -0.130270330 0.646964200 0.524060040 H15 H 0.219086370 0.282149590 -0.167614080 H16 H -0.123391250 0.288280170 0.518765440 H17 H 0.332552500 0.298899410 0.435245960 O1 O -0.050748840 0.875277900 0.446497940 O2 O 0.279781330 0.882975510 0.385947100 O3 O 0.197545100 0.870835630 -0.051091320 #END data_TH1_00241 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 22.8005 _cell_length_b 11.6257 _cell_length_c 27.5573 _cell_angle_alpha 90.0 _cell_angle_beta 134.9811 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.103652460 0.451203960 0.709864610 C2 C 0.175609310 0.371122840 0.548540440 C3 C 0.346476690 0.393809140 0.912898610 C4 C 0.095647240 0.520059140 0.615924430 C5 C 0.114242130 0.497519600 0.577716790 C6 C 0.419206830 0.552498670 1.018192390 C7 C 0.230557870 0.337826110 0.794880680 C8 C 0.430353450 0.368413760 0.981635960 C9 C 0.155675020 0.395827660 0.588525550 C10 C 0.304305230 0.495510620 0.900831150 C11 C 0.109177140 0.555818220 0.491074820 C12 C 0.178384260 0.316701860 0.638094410 C13 C 0.055992010 0.342946250 0.696453640 C14 C 0.224782360 0.518702340 0.835447460 C15 C 0.180291970 0.262607120 0.730831020 C16 C 0.160289640 0.338559100 0.675434920 C17 C -0.055353160 0.232076630 0.665385290 C18 C 0.118650090 0.441008720 0.664071400 C19 C -0.019575230 0.339720880 0.675481090 C20 C 0.188880930 0.440278030 0.783449920 C21 C -0.051696910 0.015343610 0.666057630 C22 C 0.308168290 0.315331940 0.858730020 C23 C 0.062580790 0.135456990 0.697952270 C24 C 0.097595680 0.240440330 0.707835060 C25 C -0.014574860 0.129358440 0.676536190 C26 C -0.167531980 0.122736480 0.634099480 C27 C 0.463084790 0.456417650 1.033212230 C28 C 0.148846480 0.459785000 0.498935080 C29 C -0.131611020 0.020831400 0.643905100 N1 N 0.342163560 0.572579710 0.954238270 N2 N 0.091988860 0.575239720 0.528912640 N3 N -0.131271590 0.225806880 0.644317860 H1 H 0.071528910 0.530265570 0.701077670 H2 H 0.311875210 0.645294560 0.945488910 H3 H 0.063652900 0.598801420 0.607189680 H4 H 0.062351290 0.647949880 0.521266460 H5 H 0.210215310 0.239248530 0.645194810 H6 H 0.192761580 0.597442570 0.826671160 H7 H 0.212372890 0.183669600 0.739608310 H8 H -0.051553770 0.418488250 0.666737590 H9 H 0.342256370 0.237845260 0.869680790 H10 H 0.092390500 0.054838620 0.706099290 H11 H -0.160339730 0.299413310 0.636370340 H12 H -0.161864300 -0.059291450 0.635393840 H13 H 0.161557240 0.446905790 0.468217900 H14 H 0.523909270 0.443010800 1.084316950 H15 H 0.088821100 0.622606110 0.454487660 H16 H 0.442498180 0.618810600 1.055826940 H17 H -0.226865000 0.128523830 0.617653770 O1 O 0.468138290 0.280241660 0.993177810 O2 O -0.017106380 -0.075182000 0.675528180 O3 O 0.211717700 0.282973940 0.557224660 #END data_TH1_00242 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 -x,-y,-z 4 +x,-y,1/2+z _cell_length_a 14.3168 _cell_length_b 6.9097 _cell_length_c 36.0426 _cell_angle_alpha 90.0 _cell_angle_beta 113.7844 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.217313440 0.439880880 0.630650540 C2 C -0.051344110 0.842610120 0.689563210 C3 C 0.500866070 0.730817260 0.700395300 C4 C 0.081258700 0.425540280 0.660915280 C5 C 0.016998820 0.528636470 0.674997550 C6 C 0.678345200 0.524301110 0.744713560 C7 C 0.321618410 0.731155020 0.655995050 C8 C 0.595901590 0.840598790 0.723741590 C9 C 0.016101530 0.732325660 0.674791050 C10 C 0.499882310 0.527134660 0.700503730 C11 C -0.109411870 0.526747910 0.703128750 C12 C 0.080339330 0.832091530 0.660314740 C13 C 0.186850790 0.524106950 0.588179310 C14 C 0.409328850 0.424520250 0.678249180 C15 C 0.217100560 0.816347410 0.629953420 C16 C 0.143110210 0.731710830 0.646560370 C17 C 0.134995470 0.520359900 0.515971900 C18 C 0.143266790 0.527167220 0.646929320 C19 C 0.161417760 0.419918470 0.552875460 C20 C 0.321674540 0.526612840 0.656360160 C21 C 0.106829230 0.831514040 0.476417770 C22 C 0.410071930 0.831065470 0.677732390 C23 C 0.160904360 0.826436530 0.551730450 C24 C 0.186718160 0.728649660 0.587776850 C25 C 0.134559210 0.724015710 0.515150420 C26 C 0.083089470 0.513242800 0.443670150 C27 C 0.684494640 0.719968630 0.745897230 C28 C -0.113962010 0.722448900 0.703749350 C29 C 0.081158610 0.708760090 0.440773260 N1 N 0.589350640 0.428878070 0.722836100 N2 N -0.046283210 0.430852600 0.689270400 N3 N 0.109045110 0.419955240 0.479925960 H1 H 0.217405930 0.282067740 0.630944550 H2 H 0.588472400 0.283137840 0.722869920 H3 H 0.081376820 0.268346490 0.661204050 H4 H -0.045512690 0.285107350 0.689392690 H5 H 0.077868700 0.988866110 0.660557320 H6 H 0.409384760 0.267326430 0.678533190 H7 H 0.217013870 0.973922020 0.629662980 H8 H 0.161524080 0.262725460 0.553179240 H9 H 0.413355080 0.987821890 0.678273020 H10 H 0.159842610 0.983112550 0.550077020 H11 H 0.109409270 0.274237870 0.480584740 H12 H 0.060306630 0.778299880 0.411639840 H13 H -0.164701380 0.794084420 0.714901220 H14 H 0.756034400 0.791223370 0.763496200 H15 H -0.155349130 0.435093040 0.713535660 H16 H 0.743329000 0.432301870 0.760970670 H17 H 0.064260590 0.419686480 0.417531630 O1 O 0.598309830 1.018185340 0.724041240 O2 O 0.106025690 1.009039510 0.475071370 O3 O -0.053206220 1.020209960 0.689640650 #END data_TH1_00243 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 11.3866 _cell_length_b 10.4802 _cell_length_c 20.445 _cell_angle_alpha 90.0 _cell_angle_beta 92.3593 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.689664530 0.644075370 0.196571610 C2 C 0.581237310 0.651559320 0.471230990 C3 C 0.783918120 1.038971410 0.170583210 C4 C 0.719006110 0.547836410 0.312773080 C5 C 0.690467770 0.552730170 0.379184450 C6 C 0.992708010 1.108007590 0.113418440 C7 C 0.653321200 0.873798060 0.206407980 C8 C 0.810761980 1.176944980 0.163152490 C9 C 0.612000150 0.645473460 0.401315250 C10 C 0.861720830 0.944702280 0.149349610 C11 C 0.713381700 0.468572300 0.488396930 C12 C 0.562247230 0.733523750 0.356198340 C13 C 0.568204540 0.635098930 0.162264290 C14 C 0.835364720 0.814144480 0.156630910 C15 C 0.544395740 0.816443150 0.236232290 C16 C 0.590002540 0.728894270 0.291363250 C17 C 0.417846460 0.552290420 0.088152050 C18 C 0.668922140 0.635269150 0.269778200 C19 C 0.533788980 0.547533310 0.115053270 C20 C 0.732207600 0.780092730 0.184872960 C21 C 0.215843300 0.650984270 0.081142830 C22 C 0.679187940 1.001178620 0.199259040 C23 C 0.376099040 0.733218460 0.157480490 C24 C 0.489226930 0.728723630 0.183788610 C25 C 0.338326280 0.645035070 0.109154620 C26 C 0.268582330 0.467841370 0.013571290 C27 C 0.921752460 1.203366660 0.132775500 C28 C 0.638635520 0.555247420 0.512849580 C29 C 0.187808640 0.554513770 0.031581410 N1 N 0.964720790 0.982185860 0.121149880 N2 N 0.739313200 0.466225210 0.423700560 N3 N 0.380428790 0.465641700 0.040582290 H1 H 0.750564860 0.571823110 0.179946770 H2 H 1.020262670 0.914572700 0.105990680 H3 H 0.779666120 0.475885760 0.296193400 H4 H 0.795442400 0.399951240 0.407758570 H5 H 0.502175490 0.803736160 0.374780240 H6 H 0.895999890 0.742142410 0.140078700 H7 H 0.483594920 0.888592420 0.252833320 H8 H 0.594474520 0.475582170 0.098501400 H9 H 0.621145590 1.076058180 0.215094010 H10 H 0.312777390 0.803427290 0.172591370 H11 H 0.437475630 0.399362720 0.025626680 H12 H 0.100007420 0.553794670 0.009290370 H13 H 0.619897730 0.554642580 0.564282150 H14 H 0.946358120 1.302012930 0.125990950 H15 H 0.756828140 0.396307460 0.518551390 H16 H 1.075475250 1.125776360 0.090766260 H17 H 0.249375810 0.395469270 -0.023151340 O1 O 0.744075460 1.260572050 0.181370350 O2 O 0.145208450 0.731144390 0.098791030 O3 O 0.513042730 0.731721870 0.491486120 #END data_TH1_00244 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 6.9098 _cell_length_b 17.9982 _cell_length_c 26.5361 _cell_angle_alpha 90.0 _cell_angle_beta 106.6702 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.778892340 0.897566130 0.772795930 C2 C 0.268647550 1.141317710 0.669629940 C3 C 0.410603740 0.712228530 0.698537130 C4 C 0.739218490 1.021245740 0.720936480 C5 C 0.610386170 1.079543390 0.696242430 C6 C 0.569620750 0.596591670 0.652883490 C7 C 0.458724270 0.829217050 0.745083110 C8 C 0.274879830 0.650094560 0.673633920 C9 C 0.405942280 1.080134410 0.695546230 C10 C 0.615027000 0.713065800 0.699219980 C11 C 0.562017630 1.194462360 0.647992010 C12 C 0.331499560 1.021636100 0.719872020 C13 C 0.752111590 0.898401410 0.827972240 C14 C 0.742363990 0.772264310 0.722952540 C15 C 0.401596890 0.897347790 0.772052510 C16 C 0.457016250 0.964690170 0.743990260 C17 C 0.854222300 0.899874470 0.922430020 C18 C 0.662027480 0.964771220 0.744410750 C19 C 0.904875680 0.899186080 0.874604690 C20 C 0.663731350 0.829375150 0.745500960 C21 C 0.595470730 0.900487950 0.972795510 C22 C 0.334667690 0.771390750 0.721903870 C23 C 0.497996620 0.898959750 0.874314830 C24 C 0.547150790 0.898283230 0.827599340 C25 C 0.650723150 0.899766960 0.922608900 C26 C 0.959849060 0.901336050 1.017027530 C27 C 0.371836590 0.592389920 0.650877820 C28 C 0.364127480 1.198382040 0.645917520 C29 C 0.767353730 0.901274300 1.019956810 N1 N 0.689323380 0.654767680 0.676191540 N2 N 0.683204330 1.137177820 0.672260070 N3 N 1.004196460 0.900661930 0.970017410 H1 H 0.937050670 0.897656080 0.773105360 H2 H 0.835641500 0.655480240 0.676726190 H3 H 0.896764070 1.021312630 0.721252320 H4 H 0.829536230 1.136639820 0.672803010 H5 H 0.173428640 1.023712150 0.718649270 H6 H 0.899911290 0.772377590 0.723270010 H7 H 0.243673600 0.897255220 0.771739710 H8 H 1.062398210 0.899270450 0.874899140 H9 H 0.176660640 0.769096850 0.720724590 H10 H 0.342832930 0.898892030 0.875789000 H11 H 1.149705140 0.900736570 0.969796640 H12 H 0.737166210 0.901812360 1.057756380 H13 H 0.272171280 1.244431560 0.626418280 H14 H 0.281072780 0.545631010 0.632148640 H15 H 0.635583070 1.236325410 0.630612190 H16 H 0.644264000 0.554267990 0.636199510 H17 H 1.089448840 0.901916160 1.051626860 O1 O 0.096213980 0.648358100 0.672622120 O2 O 0.418942690 0.900383940 0.973778140 O3 O 0.089935890 1.142824000 0.668587240 #END data_TH1_00245 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 3/4-y,1/4+x,1/4+z 3 -x,1/2-y,+z 4 1/4+y,1/4-x,1/4+z 5 1/2+x,1/2+y,1/2+z 6 1/4-y,3/4+x,3/4+z 7 1/2-x,-y,1/2+z 8 3/4+y,3/4-x,3/4+z 9 -x,-y,-z 10 1/4+y,3/4-x,3/4-z 11 +x,1/2+y,-z 12 3/4-y,3/4+x,3/4-z 13 1/2-x,1/2-y,1/2-z 14 3/4+y,1/4-x,1/4-z 15 1/2+x,+y,1/2-z 16 1/4-y,1/4+x,1/4-z _cell_length_a 42.8208 _cell_length_b 42.8208 _cell_length_c 6.9091 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.300882360 0.159352800 0.329365720 C2 C 0.207847880 0.085419180 0.732040700 C3 C 0.384282790 0.125744310 0.610914700 C4 C 0.253289950 0.122100600 0.314988350 C5 C 0.231051420 0.104407010 0.418071530 C6 C 0.435646570 0.105130160 0.398513470 C7 C 0.331957920 0.146786790 0.617190860 C8 C 0.412262780 0.114473760 0.717550830 C9 C 0.231183860 0.103988280 0.621769500 C10 C 0.383556120 0.126077550 0.407259480 C11 C 0.186853340 0.069756930 0.416146850 C12 C 0.253858340 0.121499150 0.721556960 C13 C 0.296438560 0.191798220 0.417074750 C14 C 0.356900750 0.136819310 0.307642610 C15 C 0.301631770 0.158969990 0.705848430 C16 C 0.275582030 0.138780610 0.621188800 C17 C 0.288576780 0.247323160 0.419264550 C18 C 0.275189250 0.139000400 0.416636470 C19 C 0.292369890 0.219195290 0.315800140 C20 C 0.331533240 0.147000840 0.412641770 C21 C 0.284956750 0.276974490 0.733636600 C22 C 0.357994680 0.136295850 0.714173410 C23 C 0.293135860 0.219083340 0.722367960 C24 C 0.296843160 0.191608460 0.621628190 C25 C 0.288933200 0.247457550 0.622965680 C26 C 0.280703690 0.302930600 0.418092110 C27 C 0.437864060 0.104200160 0.593982330 C28 C 0.185691430 0.068345020 0.611855340 C29 C 0.280817180 0.304680680 0.613826200 N1 N 0.409461370 0.115678420 0.306036250 N2 N 0.208713820 0.087145500 0.320265490 N3 N 0.284439780 0.275282670 0.321834140 H1 H 0.300569050 0.159512070 0.171545620 H2 H 0.408890590 0.115937810 0.160321450 H3 H 0.252986740 0.122264960 0.157787500 H4 H 0.208663580 0.087477730 0.174513780 H5 H 0.253337310 0.120684390 0.878337390 H6 H 0.356578070 0.136982110 0.150443030 H7 H 0.301946050 0.158808850 0.863429700 H8 H 0.292061030 0.219346100 0.158599180 H9 H 0.359291520 0.135744200 0.870825180 H10 H 0.293301330 0.219972720 0.879162710 H11 H 0.284192810 0.275132020 0.176078500 H12 H 0.277806010 0.326911230 0.685753340 H13 H 0.168108960 0.054371610 0.683479240 H14 H 0.458901340 0.095724110 0.662868680 H15 H 0.170592300 0.057240070 0.324474630 H16 H 0.454417790 0.097598400 0.304358890 H17 H 0.277659810 0.323256340 0.326694750 O1 O 0.413347740 0.113992770 0.895061390 O2 O 0.285208380 0.277578860 0.911252940 O3 O 0.207583760 0.084743760 0.909646660 #END data_TH1_00246 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 -x,-y,-z 4 +x,-y,1/2+z _cell_length_a 14.381 _cell_length_b 6.9071 _cell_length_c 28.2124 _cell_angle_alpha 90.0 _cell_angle_beta 81.8767 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.223844610 0.246894270 0.599538050 C2 C -0.131635090 0.641305680 0.597677740 C3 C 0.323724580 0.547297470 0.716564270 C4 C 0.043932560 0.228291620 0.599683110 C5 C -0.041106620 0.329399830 0.599208310 C6 C 0.386648030 0.346617780 0.791657810 C7 C 0.260384660 0.541692960 0.641714590 C8 C 0.357204810 0.660254670 0.755721050 C9 C -0.042387500 0.533107300 0.598190120 C10 C 0.323582190 0.343535670 0.717124260 C11 C -0.208342350 0.323554050 0.599316620 C12 C 0.042517610 0.634906670 0.597655150 C13 C 0.284713920 0.329992850 0.555472230 C14 C 0.291691040 0.237895790 0.679799480 C15 C 0.223376840 0.623439870 0.597660590 C16 C 0.125581530 0.536467950 0.598119320 C17 C 0.388817090 0.324292210 0.481015400 C18 C 0.125891270 0.331882660 0.599138730 C19 C 0.336011380 0.224822550 0.519383270 C20 C 0.260615470 0.337105830 0.642710790 C21 C 0.444617980 0.634457680 0.439265240 C22 C 0.291540020 0.644558620 0.678173860 C23 C 0.336070120 0.631415330 0.516951040 C24 C 0.284493970 0.534577870 0.554427720 C25 C 0.389202900 0.527978710 0.479541080 C26 C 0.493086410 0.315218720 0.406475550 C27 C 0.388626560 0.542533910 0.793291890 C28 C -0.214448790 0.519157150 0.598339800 C29 C 0.496497490 0.510708530 0.402886260 N1 N 0.355293550 0.248222610 0.754952720 N2 N -0.124775350 0.229612870 0.599744340 N3 N 0.441180440 0.222887040 0.444151990 H1 H 0.224039800 0.089048090 0.600327320 H2 H 0.355131240 0.102419930 0.755280100 H3 H 0.044157880 0.071065730 0.600470770 H4 H -0.123695300 0.083858580 0.600475550 H5 H 0.039165630 0.791639620 0.596877730 H6 H 0.291872440 0.080667860 0.680570630 H7 H 0.223180390 0.781047680 0.596876430 H8 H 0.336195550 0.067597110 0.520181940 H9 H 0.292545550 0.801459740 0.678796250 H10 H 0.337845730 0.788087580 0.514764850 H11 H 0.440802950 0.077149670 0.445280300 H12 H 0.538235490 0.579479110 0.372629740 H13 H -0.281617920 0.589220810 0.598025410 H14 H 0.413830770 0.616176620 0.822826520 H15 H -0.269079040 0.230440420 0.599813430 H16 H 0.409700400 0.256751810 0.819232830 H17 H 0.531142650 0.220931640 0.379809020 O1 O 0.357856020 0.837961710 0.755889250 O2 O 0.445888300 0.811993800 0.437335810 O3 O -0.134215890 0.818887760 0.596806150 #END data_TH1_00247 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 -x,-y,-z 4 +x,-y,1/2+z _cell_length_a 14.2886 _cell_length_b 6.9085 _cell_length_c 36.2627 _cell_angle_alpha 90.0 _cell_angle_beta 65.8795 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.212638820 0.930645230 0.869680820 C2 C 0.104959730 0.528048170 1.021907780 C3 C 0.015786720 0.631434120 0.824629280 C4 C 0.155169230 0.945031990 0.947244780 C5 C 0.129494270 0.841967800 0.983644940 C6 C -0.112413270 0.832740270 0.797183200 C7 C 0.142582530 0.636341580 0.852755230 C8 C -0.050012590 0.518880720 0.809498670 C9 C 0.131869630 0.638298600 0.983711200 C10 C 0.013858740 0.835129140 0.825181440 C11 C 0.076170000 0.843898220 1.055716240 C12 C 0.160264450 0.538520020 0.946885020 C13 C 0.318779570 0.849457190 0.843733950 C14 C 0.076594540 0.940385210 0.839589410 C15 C 0.217623650 0.554214790 0.868984620 C16 C 0.185343520 0.638869370 0.911329580 C17 C 0.497958890 0.858374030 0.799708240 C18 C 0.182654080 0.843393380 0.911683900 C19 C 0.405499680 0.956177070 0.822283080 C20 C 0.139913600 0.840865840 0.853143800 C21 C 0.598818370 0.550040330 0.775366080 C22 C 0.081301410 0.533850830 0.838680530 C23 C 0.411856180 0.549726090 0.821292830 C24 C 0.321546780 0.644935780 0.843341210 C25 C 0.501758630 0.654769590 0.799061420 C26 C 0.677340970 0.870667530 0.755620090 C27 C -0.114239370 0.636908600 0.795834980 C28 C 0.076901120 0.648217770 1.057881030 C29 C 0.686221090 0.675350480 0.753712910 N1 N -0.050695620 0.930759720 0.811335470 N2 N 0.101497620 0.939763450 1.019933450 N3 N 0.586552060 0.961362920 0.777797410 H1 H 0.210544510 1.088443090 0.869973030 H2 H -0.051950470 1.076513970 0.811757410 H3 H 0.153090040 1.102210440 0.947522510 H4 H 0.099844660 1.085494150 1.019815530 H5 H 0.161329110 0.381761080 0.947955600 H6 H 0.074533810 1.097564870 0.839886250 H7 H 0.219706630 0.396655170 0.868693500 H8 H 0.403385810 1.113354000 0.822578410 H9 H 0.081002270 0.377011010 0.837857780 H10 H 0.417313700 0.393162610 0.820169630 H11 H 0.583657000 1.107038440 0.778303130 H12 H 0.759126800 0.607893690 0.735892860 H13 H 0.056464760 0.576605760 1.086655320 H14 H -0.163929510 0.563566070 0.784471670 H15 H 0.055555790 0.935559360 1.082108000 H16 H -0.159568700 0.922830440 0.787167330 H17 H 0.741403920 0.966098500 0.739744740 O1 O -0.049452690 0.341237340 0.808782830 O2 O 0.603691680 0.372604360 0.774406900 O3 O 0.106534230 0.350465050 1.022596260 #END data_TH1_00248 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,+z 3 1/4-x,1/4+y,1/4+z 4 1/4+x,1/4-y,1/4+z 5 +x,1/2+y,1/2+z 6 -x,1/2-y,1/2+z 7 1/4-x,3/4+y,3/4+z 8 1/4+x,3/4-y,3/4+z 9 1/2+x,+y,1/2+z 10 1/2-x,-y,1/2+z 11 3/4-x,1/4+y,3/4+z 12 3/4+x,1/4-y,3/4+z 13 1/2+x,1/2+y,+z 14 1/2-x,1/2-y,+z 15 3/4-x,3/4+y,1/4+z 16 3/4+x,3/4-y,1/4+z _cell_length_a 52.2873 _cell_length_b 35.5651 _cell_length_c 6.9018 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.363768320 0.449350900 0.232434490 C2 C 0.267098820 0.452300320 0.644132400 C3 C 0.400760180 0.357737830 0.531196520 C4 C 0.314253490 0.449581880 0.222512520 C5 C 0.291146380 0.450323470 0.327758280 C6 C 0.422969390 0.298218500 0.329346120 C7 C 0.377821700 0.416680820 0.526697950 C8 C 0.413192400 0.327107380 0.643607160 C9 C 0.291344080 0.451507050 0.531591150 C10 C 0.400137260 0.356917220 0.327366070 C11 C 0.245153440 0.450580430 0.329985940 C12 C 0.314962390 0.451938530 0.629322850 C13 C 0.377518580 0.484006380 0.311483790 C14 C 0.388299150 0.386118330 0.222246980 C15 C 0.364656500 0.451531070 0.609120260 C16 C 0.337533780 0.451214440 0.526842840 C17 C 0.400648690 0.542287050 0.298816080 C18 C 0.337066450 0.450030310 0.322178700 C19 C 0.388646270 0.512061630 0.202850780 C20 C 0.377330950 0.415515080 0.322035160 C21 C 0.413872110 0.575557900 0.605337650 C22 C 0.389385320 0.388156220 0.629054580 C23 C 0.389730580 0.514732810 0.609557180 C24 C 0.378008760 0.485210040 0.516142690 C25 C 0.401271060 0.543825520 0.502535620 C26 C 0.423808040 0.600626310 0.282763840 C27 C 0.424234480 0.297296390 0.525295920 C28 C 0.244002510 0.451726540 0.525944900 C29 C 0.425081520 0.603805100 0.478081940 N1 N 0.411346640 0.326945060 0.231465180 N2 N 0.267874290 0.449892340 0.231980230 N3 N 0.412024050 0.570955680 0.193878240 H1 H 0.363395910 0.448435230 0.074529650 H2 H 0.410878900 0.326415610 0.085614400 H3 H 0.313891150 0.448668560 0.065226760 H4 H 0.267778000 0.449043000 0.086128400 H5 H 0.314464260 0.452849480 0.786266670 H6 H 0.387923530 0.385218080 0.064960860 H7 H 0.365028190 0.452442290 0.766786820 H8 H 0.388273440 0.511139750 0.045567750 H9 H 0.390188820 0.387958270 0.785992740 H10 H 0.390538520 0.516739900 0.766156030 H11 H 0.411556260 0.569797410 0.048124030 H12 H 0.434543240 0.627622300 0.544080100 H13 H 0.225725520 0.452246320 0.599273880 H14 H 0.433562840 0.274171380 0.598523620 H15 H 0.228204290 0.450144170 0.239776120 H16 H 0.431060430 0.276332350 0.239045720 H17 H 0.432021370 0.621325350 0.185903460 O1 O 0.413928870 0.327305970 0.821365720 O2 O 0.414624000 0.577403270 0.782840720 O3 O 0.266869740 0.453322620 0.821894890 #END data_TH1_00249 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 +x,-y,1/2+z 3 1/2+x,1/2+y,+z 4 1/2+x,1/2-y,1/2+z _cell_length_a 10.8998 _cell_length_b 17.993 _cell_length_c 29.5381 _cell_angle_alpha 90.0 _cell_angle_beta 26.0569 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.449243980 0.499965200 0.134224890 C2 C 1.232429490 0.254269570 -0.131169060 C3 C 0.173229000 0.500001210 0.086704080 C4 C 0.624965160 0.375428100 0.109463430 C5 C 0.819137490 0.316655430 0.042585960 C6 C -0.392664470 0.500023550 0.252124280 C7 C 0.534100750 0.499971250 0.024213020 C8 C 0.093144600 0.500029630 0.064612320 C9 C 1.026523400 0.315946820 -0.059931780 C10 C -0.030846760 0.499993130 0.188652770 C11 C 0.993930550 0.200885060 0.013844250 C12 C 1.037669220 0.374801140 -0.094949710 C13 C 0.641100310 0.567691620 0.072990290 C14 C 0.047481140 0.499977550 0.208702010 C15 C 0.830514180 0.499967290 -0.054911520 C16 C 0.848323730 0.432207770 -0.029785380 C17 C 0.819069610 0.683294530 0.042599040 C18 C 0.641113900 0.432245470 0.072986550 C19 C 0.624930720 0.624514600 0.109469930 C20 C 0.327066910 0.499967930 0.126954390 C21 C 1.232301970 0.745693330 -0.131144380 C22 C 0.457263320 0.499989710 0.004791200 C23 C 1.037626340 0.625143900 -0.094940170 C24 C 0.848312560 0.567730720 -0.029782350 C25 C 1.026445880 0.684006070 -0.059916610 C26 C 0.993845810 0.799067890 0.013861620 C27 C -0.207085420 0.500034710 0.155996530 C28 C 1.198340740 0.196829820 -0.085519600 C29 C 1.198238160 0.803126850 -0.085498950 N1 N -0.310201380 0.500001950 0.269104800 N2 N 0.808644220 0.258651890 0.076836030 N3 N 0.808560900 0.741300380 0.076852840 H1 H 0.289409330 0.499962390 0.213511410 H2 H -0.455871500 0.499997240 0.341990990 H3 H 0.465719250 0.375445800 0.188445310 H4 H 0.660070210 0.259270500 0.150221220 H5 H 1.199770170 0.372614950 -0.174271860 H6 H -0.111653570 0.499974540 0.287664830 H7 H 0.990093600 0.499966730 -0.134075820 H8 H 0.465685940 0.624497390 0.188451610 H9 H 0.609243700 0.499999490 -0.072791780 H10 H 1.199723140 0.627330020 -0.174261630 H11 H 0.660001060 0.740678120 0.150235640 H12 H 1.341643700 0.849566330 -0.133393790 H13 H 1.341755440 0.150392220 -0.133416070 H14 H -0.278894820 0.500046100 0.145085550 H15 H 0.965386880 0.158758610 0.049091050 H16 H -0.616442330 0.500027790 0.320921060 H17 H 0.965301040 0.841194200 0.049108750 O1 O 0.267942080 0.500017240 -0.023733040 O2 O 1.414607480 0.747336800 -0.220779850 O3 O 1.414739420 0.252629340 -0.220805390 #END data_TH1_00250 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,-z _cell_length_a 27.9836 _cell_length_b 6.9173 _cell_length_c 18.1438 _cell_angle_alpha 90.0 _cell_angle_beta 113.9736 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.477472890 1.048347840 0.235851900 C2 C 0.575833210 1.447866260 0.053044190 C3 C 0.327642020 1.334978350 0.143240590 C4 C 0.527569260 1.032611800 0.143328330 C5 C 0.551085660 1.134932610 0.099591790 C6 C 0.234401380 1.126182840 0.085588090 C7 C 0.422100070 1.337840740 0.201627850 C8 C 0.277410480 1.443304020 0.112209020 C9 C 0.551152250 1.338397590 0.098940670 C10 C 0.328442290 1.131527290 0.143717070 C11 C 0.597604540 1.131733650 0.013550430 C12 C 0.527379560 1.438724280 0.142610080 C13 C 0.505169600 1.134722870 0.320149980 C14 C 0.376304060 1.030298250 0.173296160 C15 C 0.477061950 1.424414650 0.235619110 C16 C 0.504406890 1.339100510 0.185328330 C17 C 0.552575860 1.134799750 0.464112380 C18 C 0.504615350 1.134774550 0.185484170 C19 C 0.528584430 1.032522710 0.390977280 C20 C 0.422354340 1.133516490 0.201771340 C21 C 0.577821730 1.447685360 0.541622940 C22 C 0.375349230 1.436398370 0.172738530 C23 C 0.528398980 1.438629910 0.391507500 C24 C 0.504961870 1.339049680 0.320070770 C25 C 0.552646130 1.338262840 0.464871900 C26 C 0.600043120 1.131515460 0.608281370 C27 C 0.230890470 1.321554660 0.083437890 C28 C 0.599026190 1.327181020 0.010418060 C29 C 0.601493610 1.326959230 0.613213720 N1 N 0.281430540 1.032115350 0.114646650 N2 N 0.574499630 1.036595050 0.056544330 N3 N 0.576463470 1.036418250 0.536405320 H1 H 0.477643100 0.890702150 0.235946310 H2 H 0.282095230 0.886543290 0.115045600 H3 H 0.527728670 0.875584980 0.143436430 H4 H 0.574403650 0.891011420 0.057091000 H5 H 0.528083970 1.595307530 0.140885700 H6 H 0.376492660 0.873271740 0.173401740 H7 H 0.476888410 1.581821890 0.235519300 H8 H 0.528744000 0.875495900 0.391050860 H9 H 0.373402730 1.592941090 0.171552470 H10 H 0.529120250 1.595211680 0.394129590 H11 H 0.576366120 0.890835010 0.535720560 H12 H 0.620449650 1.397959450 0.670995010 H13 H 0.617602870 1.398213940 -0.024142250 H14 H 0.193091830 1.391725400 0.060076490 H15 H 0.614626170 1.039698400 -0.017704540 H16 H 0.200283510 1.033366440 0.064487600 H17 H 0.617410870 1.039450270 0.660794600 O1 O 0.275892220 1.620666320 0.111266880 O2 O 0.578283700 1.625076160 0.543547580 O3 O 0.576282770 1.625258520 0.051704670 #END data_TH1_00251 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 -x,-y,-z 4 +x,-y,1/2+z _cell_length_a 18.0135 _cell_length_b 6.9063 _cell_length_c 66.3803 _cell_angle_alpha 90.0 _cell_angle_beta 156.7418 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.171812110 0.749676040 0.976997860 C2 C -0.481651120 0.337425220 0.784242450 C3 C 0.605981320 0.467667530 1.050631720 C4 C -0.163416000 0.759270810 0.878225000 C5 C -0.319592600 0.653894780 0.832151570 C6 C 0.870285700 0.679907990 1.094762070 C7 C 0.335044970 0.461621420 1.005008690 C8 C 0.751749650 0.360874040 1.075381100 C9 C -0.317781170 0.450103250 0.832584840 C10 C 0.600582790 0.671390190 1.049351060 C11 C -0.630902670 0.651369700 0.740406350 C12 C -0.157665530 0.352545680 0.879716710 C13 C 0.197714400 0.664677790 1.004520260 C14 C 0.461739230 0.771156820 1.025784870 C15 C 0.178707050 0.373070790 0.978841450 C16 C -0.005105850 0.455153290 0.924722040 C17 C 0.239314480 0.667162990 1.050791370 C18 C -0.008749870 0.659773680 0.923750760 C19 C 0.216285220 0.768283660 1.026762710 C20 C 0.331206560 0.666237080 1.003990750 C21 C 0.267503990 0.355212380 1.077300010 C22 C 0.470665890 0.364492830 1.028028430 C23 C 0.223953150 0.361608880 1.029003990 C24 C 0.201474340 0.460059290 1.005537150 C25 C 0.243296820 0.463424300 1.052072540 C26 C 0.280950420 0.673018390 1.097120330 C27 C 0.883341170 0.484367750 1.097318330 C28 C -0.638240380 0.455441600 0.738147900 C29 C 0.285993900 0.477384720 1.099702640 N1 N 0.733929820 0.772530360 1.071625660 N2 N -0.477342260 0.749502940 0.785710650 N3 N 0.258404270 0.766971250 1.073529920 H1 H 0.168924700 0.907547420 0.976224860 H2 H 0.729804640 0.918293700 1.070665520 H3 H -0.166231510 0.916523520 0.877472200 H4 H -0.478328340 0.895325890 0.785490750 H5 H -0.160665410 0.195630150 0.878753000 H6 H 0.458808200 0.928407510 1.025005570 H7 H 0.181595170 0.215438170 0.979612990 H8 H 0.213415610 0.925535110 1.025988950 H9 H 0.478642170 0.207786040 1.029658610 H10 H 0.227621080 0.204851490 1.030648070 H11 H 0.255515990 0.912749190 1.072568240 H12 H 0.304035220 0.407312460 1.118643090 H13 H -0.761776170 0.382009250 0.701703350 H14 H 0.992842430 0.415366260 1.115886370 H15 H -0.745833090 0.741452370 0.706579370 H16 H 0.966742390 0.774008890 1.110835770 H17 H 0.294444950 0.766149360 1.113534460 O1 O 0.758779810 0.183301890 1.076882200 O2 O 0.271398200 0.177604600 1.078835610 O3 O -0.482765260 0.159698300 0.783819410 #END data_TH1_00252 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 3/4-y,1/4+x,1/4+z 3 -x,1/2-y,+z 4 1/4+y,1/4-x,1/4+z 5 1/2+x,1/2+y,1/2+z 6 1/4-y,3/4+x,3/4+z 7 1/2-x,-y,1/2+z 8 3/4+y,3/4-x,3/4+z 9 -x,-y,-z 10 1/4+y,3/4-x,3/4-z 11 +x,1/2+y,-z 12 3/4-y,3/4+x,3/4-z 13 1/2-x,1/2-y,1/2-z 14 3/4+y,1/4-x,1/4-z 15 1/2+x,+y,1/2-z 16 1/4-y,1/4+x,1/4-z _cell_length_a 42.6688 _cell_length_b 42.6688 _cell_length_c 6.9104 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.340353460 0.301656900 0.308434580 C2 C 0.415129630 0.209123890 0.714263000 C3 C 0.373227590 0.385776850 0.588977520 C4 C 0.378148110 0.254206290 0.295703840 C5 C 0.396039650 0.232091210 0.399539830 C6 C 0.393587790 0.437390630 0.376033110 C7 C 0.352551830 0.333092130 0.595848700 C8 C 0.384245480 0.414004240 0.695273590 C9 C 0.396353860 0.232329260 0.603202230 C10 C 0.373004190 0.384943220 0.385371010 C11 C 0.431187810 0.188030990 0.399143140 C12 C 0.378537550 0.254984540 0.702191050 C13 C 0.307786340 0.296965520 0.395577730 C14 C 0.362502090 0.358053080 0.286077590 C15 C 0.340537440 0.302599930 0.684834190 C16 C 0.361062560 0.276587800 0.601087440 C17 C 0.252131470 0.288605400 0.396833960 C18 C 0.360950630 0.276089760 0.396579800 C19 C 0.280379470 0.292599240 0.293866820 C20 C 0.352445930 0.332562140 0.391345010 C21 C 0.222244610 0.284877470 0.710633010 C22 C 0.362808820 0.359358020 0.692515320 C23 C 0.280276010 0.293571600 0.700339860 C24 C 0.307868030 0.297475150 0.600085740 C25 C 0.251888720 0.289063520 0.600484440 C26 C 0.196395650 0.280231550 0.394727290 C27 C 0.394401620 0.439721310 0.571437930 C28 C 0.432513800 0.186974580 0.594861970 C29 C 0.194537680 0.280428180 0.590385460 N1 N 0.383272210 0.410977520 0.283872650 N2 N 0.413601860 0.209772860 0.302520710 N3 N 0.224158780 0.284167700 0.298956890 H1 H 0.340277540 0.301262420 0.150649290 H2 H 0.383091780 0.410329860 0.138193250 H3 H 0.378066680 0.253822230 0.138537420 H4 H 0.413343920 0.209646950 0.156792950 H5 H 0.379278880 0.254546770 0.858965710 H6 H 0.362422380 0.357649500 0.128912810 H7 H 0.340615340 0.302995270 0.842380670 H8 H 0.280311670 0.292209630 0.136700660 H9 H 0.363270760 0.360742240 0.849121210 H10 H 0.279301380 0.293808300 0.857082350 H11 H 0.224387090 0.283848450 0.153238370 H12 H 0.172217360 0.277253400 0.661921830 H13 H 0.446648750 0.169484670 0.667082740 H14 H 0.402693520 0.460939000 0.640070870 H15 H 0.443933920 0.171773350 0.308046950 H16 H 0.401035240 0.456244970 0.281683290 H17 H 0.176071210 0.276958680 0.303010030 O1 O 0.384627570 0.415185630 0.872736780 O2 O 0.221544540 0.285213400 0.888196770 O3 O 0.415718220 0.208953150 0.891851330 #END data_TH1_00253 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,1/2+y,1/2-z 4 1/2-x,-y,1/2+z _cell_length_a 6.9072 _cell_length_b 18.0619 _cell_length_c 25.6162 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.734577500 0.849924770 0.726748610 C2 C 0.340906730 0.606715360 0.829612310 C3 C 0.448844660 1.034381640 0.800962950 C4 C 0.753579690 0.726641490 0.778126450 C5 C 0.652648370 0.668469750 0.802758340 C6 C 0.658738440 1.149683940 0.846005050 C7 C 0.445160710 0.917847140 0.754721780 C8 C 0.340802410 1.096213580 0.825869790 C9 C 0.448920160 0.667767660 0.803758090 C10 C 0.652572590 1.033660440 0.799975790 C11 C 0.658868060 0.553912650 0.850578150 C12 C 0.346921310 0.726026970 0.779799650 C13 C 0.645841740 0.849096010 0.672126420 C14 C 0.753528480 0.974748620 0.776242830 C15 C 0.357990010 0.849933740 0.728057870 C16 C 0.445187450 0.782849730 0.755742620 C17 C 0.641939590 0.847715970 0.578392680 C18 C 0.649795280 0.782882330 0.755014840 C19 C 0.746303170 0.848414000 0.625696030 C20 C 0.649767650 0.917802960 0.753996590 C21 C 0.326556130 0.846978520 0.528888730 C22 C 0.346870250 0.975393590 0.777900950 C23 C 0.339612960 0.848414730 0.626600870 C24 C 0.441230800 0.849100460 0.672806990 C25 C 0.438171300 0.847710770 0.578524390 C26 C 0.641397730 0.846349370 0.484515180 C27 C 0.463124400 1.153761000 0.848294230 C28 C 0.463255730 0.549896790 0.852931810 C29 C 0.445549080 0.846305570 0.481905390 N1 N 0.752530190 1.091786650 0.822704710 N2 N 0.752633290 0.611070480 0.826379410 N3 N 0.738538000 0.847029960 0.531020480 H1 H 0.892441510 0.849922590 0.726201960 H2 H 0.898299510 1.091157580 0.821952620 H3 H 0.910823460 0.726661950 0.777574400 H4 H 0.898402410 0.611687590 0.825619680 H5 H 0.190178290 0.723870540 0.781249960 H6 H 0.910772320 0.974722840 0.775689130 H7 H 0.200364900 0.849938650 0.728607490 H8 H 0.903547960 0.848417010 0.625165210 H9 H 0.190125910 0.977591760 0.779310160 H10 H 0.182742110 0.848397010 0.625375970 H11 H 0.884343360 0.847035860 0.531018310 H12 H 0.372914040 0.845765310 0.444503410 H13 H 0.393334410 0.503952150 0.872367100 H14 H 0.393183030 1.200298910 0.867008980 H15 H 0.752128330 0.512231860 0.867664520 H16 H 0.751979710 1.191894270 0.862440470 H17 H 0.732196530 0.845854390 0.450041110 O1 O 0.163206430 1.097844920 0.827144170 O2 O 0.148865570 0.846985000 0.528183210 O3 O 0.163311770 0.605115330 0.830915810 #END data_TH1_00254 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 +x,-y,1/2+z _cell_length_a 10.5324 _cell_length_b 6.9142 _cell_length_c 20.8398 _cell_angle_alpha 90.0 _cell_angle_beta 120.3537 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.048466990 0.578849170 0.511850450 C2 C 0.533518630 0.181861890 0.511853240 C3 C 0.051308510 0.289437170 0.695952900 C4 C 0.294105700 0.595967680 0.511848570 C5 C 0.410141490 0.494249170 0.511855340 C6 C 0.052690380 0.496670720 0.811039310 C7 C 0.049714780 0.288248220 0.579646840 C8 C 0.052240980 0.180173590 0.757649710 C9 C 0.411746230 0.290699350 0.511851850 C10 C 0.051107330 0.492991230 0.695243790 C11 C 0.638500890 0.498727400 0.511901080 C12 C 0.295755620 0.189677040 0.511848940 C13 C -0.086002970 0.492662330 0.444092870 C14 C 0.050198070 0.595113030 0.636449330 C15 C 0.048845520 0.202610930 0.511852010 C16 C 0.182417180 0.288712320 0.511845430 C17 C -0.315680530 0.492973340 0.328473370 C18 C 0.182134880 0.493131000 0.511843600 C19 C -0.199001790 0.595099790 0.387259510 C20 C 0.049512900 0.492666170 0.579608890 C21 C -0.439334880 0.180154480 0.266068630 C22 C 0.050596210 0.188818700 0.637075440 C23 C -0.199838840 0.188809580 0.386632610 C24 C -0.085872740 0.288242530 0.444055780 C25 C -0.316887170 0.289419910 0.327762150 C26 C -0.545699970 0.496647390 0.212698870 C27 C 0.052924880 0.301151340 0.815095620 C28 C 0.646698810 0.303235810 0.511896820 C29 C -0.553565320 0.301128140 0.208641230 N1 N 0.051814780 0.591613100 0.753263500 N2 N 0.524456210 0.593271800 0.511876040 N3 N -0.431025450 0.591594210 0.270467020 H1 H 0.048312190 0.736566670 0.511853270 H2 H 0.051667100 0.737260500 0.752642220 H3 H 0.293911080 0.753065800 0.511853730 H4 H 0.523087930 0.738914850 0.511882820 H5 H 0.300227350 0.033046510 0.511854420 H6 H 0.050043950 0.752211430 0.636428800 H7 H 0.049006840 0.045131910 0.511855250 H8 H -0.199127310 0.752198010 0.387281750 H9 H 0.050767250 0.032173110 0.639257980 H10 H -0.204022790 0.032163700 0.384452300 H11 H -0.429937260 0.737241690 0.271089900 H12 H -0.645757980 0.230251200 0.162208180 H13 H 0.738371570 0.232683000 0.511920410 H14 H 0.053635040 0.230279840 0.861541870 H15 H 0.721503760 0.591269470 0.511923180 H16 H 0.053187430 0.588922770 0.853174730 H17 H -0.629489240 0.588895770 0.170575730 O1 O 0.052469210 0.002707010 0.759287990 O2 O -0.442419270 0.002688030 0.264448480 O3 O 0.536934860 0.004406590 0.511874370 #END data_TH1_00255 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 +x,-y,1/2+z _cell_length_a 6.9041 _cell_length_b 17.7681 _cell_length_c 13.3685 _cell_angle_alpha 90.0 _cell_angle_beta 50.9089 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.554214680 0.749987390 0.409552290 C2 C -0.445415730 0.749981410 0.901344610 C3 C 0.490113610 0.936329880 0.225179390 C4 C 0.266072910 0.749976980 0.658924140 C5 C 0.020197610 0.749981860 0.776556490 C6 C 0.838564660 1.052809360 0.110086160 C7 C 0.346391620 0.818612100 0.341594010 C8 C 0.456385040 0.998777590 0.163354100 C9 C -0.185288170 0.749982030 0.777893970 C10 C 0.692973990 0.935608390 0.225989870 C11 C -0.259048570 0.750020430 1.008321650 C12 C -0.142142670 0.749984860 0.660009690 C13 C 0.550967870 0.681413430 0.341692710 C14 C 0.723140340 0.876098360 0.284882920 C15 C 0.177623670 0.749995960 0.409389620 C16 C 0.097702290 0.749983240 0.545108210 C17 C 0.693035890 0.564398130 0.225887330 C18 C 0.302406630 0.749977580 0.545119810 C19 C 0.723179070 0.623892060 0.284815090 C20 C 0.550950440 0.818569900 0.341723870 C21 C 0.456437380 0.501245840 0.163245700 C22 C 0.317254170 0.876739620 0.284062760 C23 C 0.317275060 0.623265140 0.284012750 C24 C 0.346403010 0.681379680 0.341566250 C25 C 0.490160830 0.563682100 0.225089240 C26 C 0.838698180 0.447225910 0.109897110 C27 C 0.647854080 1.056918540 0.105924240 C28 C -0.464672850 0.750019470 1.016364280 C29 C 0.647971500 0.443122910 0.105747620 N1 N 0.862777690 0.994330510 0.167969180 N2 N -0.022842220 0.749997140 0.892718610 N3 N 0.862889670 0.505689680 0.167813130 H1 H 0.712079580 0.749987320 0.409620870 H2 H 1.007791850 0.993698970 0.168660890 H3 H 0.423370970 0.749979270 0.658949050 H4 H 0.124464800 0.750001320 0.891533900 H5 H -0.304275220 0.749993170 0.664316320 H6 H 0.880356440 0.876074670 0.284975020 H7 H 0.019996660 0.750002160 0.409321830 H8 H 0.880412600 0.623911650 0.284892810 H9 H 0.163156060 0.878951570 0.281794380 H10 H 0.163167610 0.621061410 0.281751320 H11 H 1.007914050 0.506317380 0.168496690 H12 H 0.633988710 0.396130620 0.059184090 H13 H -0.649095430 0.750041620 1.109294070 H14 H 0.633832770 1.103929890 0.059406040 H15 H -0.269654350 0.750038300 1.092688680 H16 H 0.982525210 1.095454520 0.067962970 H17 H 0.982702930 0.404592530 0.067726250 O1 O 0.280725070 1.000439060 0.161665910 O2 O 0.280845350 0.499609430 0.161501760 O3 O -0.627035530 0.750005990 0.904533760 #END data_TH1_00256 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 +x,-y,1/2+z 3 1/2+x,1/2+y,+z 4 1/2+x,1/2-y,1/2+z _cell_length_a 6.9088 _cell_length_b 36.0304 _cell_length_c 13.3261 _cell_angle_alpha 90.0 _cell_angle_beta 128.6637 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.436948120 1.123191840 0.912182760 C2 C 0.539594860 1.000584090 0.666546600 C3 C 0.511401150 1.215157230 0.731227960 C4 C 0.269379730 1.061182150 0.786769930 C5 C 0.300721060 1.031851990 0.728033590 C6 C 0.167552480 1.272893440 0.616492880 C7 C 0.649442660 1.156937830 0.846304450 C8 C 0.548717800 1.245977200 0.670653570 C9 C 0.504593880 1.031367950 0.728171370 C10 C 0.307497480 1.214927760 0.731074050 C11 C 0.156393910 0.974223930 0.611449770 C12 C 0.677257100 1.060611800 0.787830220 C13 C 0.685142750 1.122956580 1.047762450 C14 C 0.273963550 1.185562070 0.788818800 C15 C 0.815357750 1.122954460 0.913749870 C16 C 0.646961450 1.089261590 0.845199650 C17 C 0.960470890 1.122667050 1.278534780 C18 C 0.441411060 1.089409400 0.844388280 C19 C 0.717604320 1.122878180 1.160771650 C20 C 0.443885980 1.157047160 0.845487520 C21 C 1.423873270 1.122313310 1.404398610 C22 C 0.681879770 1.185623140 0.789903100 C23 C 1.127736160 1.122619540 1.163717110 C24 C 0.890832820 1.122827530 1.048689670 C25 C 1.166894780 1.122536070 1.280802320 C26 C 1.232804770 1.122386990 1.509618060 C27 C 0.359439470 1.274804630 0.613303910 C28 C 0.348122550 0.972077990 0.608186470 C29 C 1.439127910 1.122253450 1.518533000 N1 N 0.140033230 1.244029970 0.673253370 N2 N 0.131075250 1.003039460 0.669221720 N3 N 0.999579660 1.122588290 1.393911250 H1 H 0.278313940 1.123292120 0.911520440 H2 H -0.005728930 1.243809320 0.673257070 H3 H 0.111390590 1.061293420 0.786128550 H4 H -0.014669190 1.003443520 0.669231230 H5 H 0.832145490 1.059426240 0.786276640 H6 H 0.115979290 1.185650160 0.788181980 H7 H 0.973740830 1.122855680 0.914401780 H8 H 0.559552780 1.122980620 1.160078220 H9 H 0.836872280 1.186620650 0.788405240 H10 H 1.290491140 1.122517550 1.168727340 H11 H 0.851607530 1.122682730 1.392062100 H12 H 1.621127620 1.122098560 1.611520510 H13 H 0.362990640 0.948918960 0.561718620 H14 H 0.376070510 1.298008610 0.567645150 H15 H 0.012432800 0.953314790 0.568643400 H16 H 0.025183680 1.294040270 0.574413930 H17 H 1.240458350 1.122344660 1.593319970 O1 O 0.725265160 1.246678060 0.669758690 O2 O 1.606254530 1.122208140 1.408395010 O3 O 0.716068850 0.999665000 0.665613700 #END data_TH1_00257 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,1/2+z 3 1/2-x,+y,1/2+z 4 1/2+x,-y,+z _cell_length_a 36.1539 _cell_length_b 6.9143 _cell_length_c 10.542 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.624302620 0.559026290 0.637953510 C2 C 0.500814080 0.172436930 0.395065320 C3 C 0.714978640 0.261237600 0.457412940 C4 C 0.562468420 0.581377930 0.514780640 C5 C 0.532908330 0.482147590 0.456675480 C6 C 0.773014530 0.463168080 0.344442750 C7 C 0.657049620 0.265372490 0.571513930 C8 C 0.745331540 0.149168220 0.396929480 C9 C 0.531845180 0.278662650 0.456035890 C10 C 0.715330800 0.464789510 0.458042990 C11 C 0.475410720 0.491490330 0.342129970 C12 C 0.560741400 0.175183370 0.514275580 C13 C 0.623924040 0.473107500 0.771450850 C14 C 0.686404500 0.569584960 0.515693150 C15 C 0.622993520 0.182852480 0.638060900 C16 C 0.589614870 0.271788240 0.571027300 C17 C 0.623809740 0.473849060 0.999241040 C18 C 0.590344950 0.476170320 0.571008340 C19 C 0.624223130 0.575739130 0.883391040 C20 C 0.657741320 0.469757220 0.571489820 C21 C 0.622659010 0.161316190 1.122280930 C22 C 0.685306660 0.163331220 0.515206150 C23 C 0.622808120 0.169520900 0.884743980 C24 C 0.623212750 0.268722840 0.771583970 C25 C 0.623100000 0.270333210 1.000700500 C26 C 0.623714700 0.477953030 1.227350980 C27 C 0.774358520 0.267496170 0.340528900 C28 C 0.472712060 0.296202990 0.338178960 C29 C 0.623030340 0.282482370 1.235402620 N1 N 0.744567420 0.560738990 0.401089390 N2 N 0.504436840 0.583590920 0.399260310 N3 N 0.624099360 0.572668700 1.113503270 H1 H 0.624852150 0.716716710 0.637903180 H2 H 0.744763210 0.706390010 0.401653060 H3 H 0.563027150 0.738448090 0.514748500 H4 H 0.505255100 0.729182650 0.399824130 H5 H 0.559111880 0.018671390 0.512152510 H6 H 0.686940150 0.726657470 0.515665710 H7 H 0.622446160 0.025400370 0.638101870 H8 H 0.624773030 0.732810100 0.883307600 H9 H 0.685852430 0.006612230 0.513118600 H10 H 0.622263210 0.012909790 0.889090120 H11 H 0.624607710 0.718288850 1.112235250 H12 H 0.622743550 0.211789990 1.326916800 H13 H 0.449399250 0.227613610 0.292248060 H14 H 0.797243310 0.194510880 0.294982920 H15 H 0.454808000 0.585786660 0.300418080 H16 H 0.794317720 0.553475910 0.303073580 H17 H 0.623998640 0.570342060 1.310323720 O1 O 0.745522780 -0.028342330 0.395359970 O2 O 0.622050760 -0.016114740 1.125546590 O3 O 0.499391130 -0.004919910 0.393472750 #END data_TH1_00258 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,+z 3 1/4-x,1/4+y,1/4+z 4 1/4+x,1/4-y,1/4+z 5 +x,1/2+y,1/2+z 6 -x,1/2-y,1/2+z 7 1/4-x,3/4+y,3/4+z 8 1/4+x,3/4-y,3/4+z 9 1/2+x,+y,1/2+z 10 1/2-x,-y,1/2+z 11 3/4-x,1/4+y,3/4+z 12 3/4+x,1/4-y,3/4+z 13 1/2+x,1/2+y,+z 14 1/2-x,1/2-y,+z 15 3/4-x,3/4+y,1/4+z 16 3/4+x,3/4-y,1/4+z _cell_length_a 41.4967 _cell_length_b 22.8019 _cell_length_c 10.3644 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.231546300 0.111301020 0.174835440 C2 C 0.358005880 0.003416400 0.154491730 C3 C 0.225418900 0.147558650 0.582598350 C4 C 0.288423200 0.106246630 0.072552930 C5 C 0.318896440 0.078907420 0.070541400 C6 C 0.208748730 0.258455170 0.674010000 C7 C 0.235380620 0.082821800 0.402501130 C8 C 0.223763980 0.156920250 0.724431540 C9 C 0.325956930 0.032585420 0.155730380 C10 C 0.218749560 0.193435150 0.495754110 C11 C 0.372143760 0.071635790 -0.019650750 C12 C 0.302152270 0.013847400 0.243204850 C13 C 0.208930910 0.059018400 0.157639030 C14 C 0.220387530 0.184059720 0.361444980 C15 C 0.243991000 0.025778870 0.333311320 C16 C 0.272397590 0.040480370 0.245308780 C17 C 0.165448590 0.003308110 0.066247960 C18 C 0.265618280 0.086948710 0.159233400 C19 C 0.184174440 0.054883990 0.069631240 C20 C 0.228623330 0.129267020 0.316338680 C21 C 0.152331420 -0.097906260 0.148752860 C22 C 0.233768620 0.092052380 0.533557850 C23 C 0.197377490 -0.037772590 0.240268080 C24 C 0.215678140 0.012533740 0.243713090 C25 C 0.171914440 -0.043304970 0.151423750 C26 C 0.121789620 -0.051711380 -0.026670180 C27 C 0.214865690 0.216260500 0.762669200 C28 C 0.380481380 0.026904730 0.059588130 C29 C 0.126730790 -0.098112590 0.052481370 N1 N 0.210540180 0.248011950 0.544301800 N2 N 0.342373330 0.097261870 -0.015413690 N3 N 0.140372720 -0.002259040 -0.021070490 H1 H 0.226330120 0.147153340 0.108406950 H2 H 0.205777340 0.280774530 0.481986810 H3 H 0.283217860 0.141960920 0.006404580 H4 H 0.337269600 0.130416350 -0.076275910 H5 H 0.308341460 -0.021910460 0.307517350 H6 H 0.215193920 0.219758340 0.295240820 H7 H 0.249200320 -0.010016120 0.399646220 H8 H 0.178983750 0.090605260 0.003482720 H9 H 0.238759930 0.057655490 0.602933150 H10 H 0.201736660 -0.074431410 0.304531190 H11 H 0.135788710 0.031148810 -0.081925280 H12 H 0.111610860 -0.136624550 0.045694530 H13 H 0.404232670 0.007545100 0.053892100 H14 H 0.213247910 0.225894980 0.864640830 H15 H 0.388511550 0.089658240 -0.090753790 H16 H 0.202105430 0.302779600 0.700575450 H17 H 0.102895860 -0.051064070 -0.098766630 O1 O 0.229500630 0.117487280 0.801714730 O2 O 0.157581900 -0.139026320 0.222241050 O3 O 0.364630790 -0.037027270 0.228016700 #END data_TH1_00259 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,1/2+z 3 1/2-x,1/2+y,1/2+z 4 1/2+x,1/2-y,+z _cell_length_a 20.6852 _cell_length_b 11.4351 _cell_length_c 10.3545 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.937761440 0.189895500 0.992698300 C2 C 0.902134150 0.299066620 1.535006110 C3 C 0.868999720 -0.166237020 0.988854470 C4 C 0.892164430 0.328288380 1.168499150 C5 C 0.884490660 0.351825350 1.301285360 C6 C 0.777056210 -0.241218820 0.810307630 C7 C 0.935648810 -0.011242560 1.074804070 C8 C 0.847510160 -0.290271440 0.993112750 C9 C 0.909920020 0.275154560 1.394703980 C10 C 0.843727340 -0.087853470 0.897013370 C11 C 0.843518670 0.476062980 1.469865300 C12 C 0.943192540 0.174407860 1.353798980 C13 C 1.011002790 0.175934510 0.981713750 C14 C 0.864462500 0.029572500 0.893846890 C15 C 0.985217650 0.046778500 1.163432170 C16 C 0.950726430 0.151292490 1.224241560 C17 C 1.117403100 0.208132360 0.896035670 C18 C 0.924956510 0.229011350 1.131421510 C19 C 1.050402090 0.230670660 0.893184470 C20 C 0.909885330 0.066567700 0.982071310 C21 C 1.214311130 0.106454490 0.991821490 C22 C 0.915356140 -0.125822380 1.077747060 C23 C 1.102227030 0.076298190 1.077092770 C24 C 1.036821890 0.098185900 1.074449680 C25 C 1.143732980 0.130902040 0.987882070 C26 C 1.223527310 0.241636030 0.808693930 C27 C 0.799402130 -0.321022170 0.896041240 C28 C 0.866764740 0.406002330 1.564560560 C29 C 1.251925040 0.168388670 0.894416510 N1 N 0.798112310 -0.127878560 0.809660400 N2 N 0.851756950 0.450886690 1.341830740 N3 N 1.158367170 0.261731580 0.808355760 H1 H 0.917865320 0.249886950 0.921127680 H2 H 0.780094890 -0.071642340 0.744028100 H3 H 0.872352290 0.388019390 1.097177660 H4 H 0.833598340 0.505621950 1.274820650 H5 H 0.962183280 0.117136820 1.428096830 H6 H 0.844657760 0.089359890 0.822574670 H7 H 1.005079030 -0.013126750 1.234895070 H8 H 1.030567970 0.290415860 0.821901850 H9 H 0.933869780 -0.188333680 1.147216960 H10 H 1.123994710 0.017312010 1.146557090 H11 H 1.139422850 0.316959270 0.742720510 H12 H 1.303615970 0.154298000 0.892209540 H13 H 0.859452800 0.428309270 1.665009430 H14 H 0.781785110 -0.410056380 0.894095740 H15 H 0.817139550 0.555844330 1.489947670 H16 H 0.741326470 -0.262436490 0.737510730 H17 H 1.250673540 0.288402920 0.735654480 O1 O 0.868953530 -0.359951850 1.072463420 O2 O 1.238195390 0.039374770 1.071122990 O3 O 0.923933060 0.233275280 1.617938080 #END data_TH1_00260 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 11.6626 _cell_length_b 10.3376 _cell_length_c 20.5776 _cell_angle_alpha 90.0 _cell_angle_beta 102.8514 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.191835850 0.352268790 0.216297750 C2 C -0.284836190 0.357088100 0.055959940 C3 C 0.274917920 -0.051800310 0.201587080 C4 C 0.036570400 0.452542330 0.119635560 C5 C -0.080119110 0.450659340 0.081756320 C6 C 0.480363190 -0.130485100 0.165029150 C7 C 0.149642510 0.121024120 0.223847310 C8 C 0.297927140 -0.192724750 0.197535060 C9 C -0.161546330 0.359992940 0.095562630 C10 C 0.354649890 0.040462920 0.187367160 C11 C -0.228926320 0.538679970 -0.007304340 C12 C -0.124927930 0.270973390 0.147795470 C13 C 0.173181680 0.364276280 0.287217500 C14 C 0.331946330 0.173852560 0.191378500 C15 C 0.043042600 0.183695030 0.242821130 C16 C -0.011073440 0.272665090 0.184816210 C17 C 0.199684410 0.450769400 0.397871820 C18 C 0.069818740 0.364227580 0.170435410 C19 C 0.226658650 0.452621670 0.334398180 C20 C 0.230442300 0.212670610 0.209442040 C21 C 0.090210550 0.357220520 0.479662250 C22 C 0.171949340 -0.009125820 0.219909100 C23 C 0.066122100 0.271053670 0.363640690 C24 C 0.092347220 0.272714180 0.301664670 C25 C 0.119344320 0.360100170 0.412901990 C26 C 0.227572730 0.538873560 0.508449310 C27 C 0.407403540 -0.224139210 0.178046180 C28 C -0.311521660 0.454113550 0.003368930 C29 C 0.151175470 0.454302240 0.526117610 N1 N 0.455905190 -0.001825790 0.169347530 N2 N -0.116402350 0.538123800 0.030313150 N3 N 0.251932680 0.538273440 0.446452090 H1 H 0.254210580 0.422930460 0.205177130 H2 H 0.512834360 0.064359530 0.159195440 H3 H 0.098729350 0.522907780 0.108573870 H4 H -0.057990160 0.602907680 0.020519240 H5 H -0.189711940 0.202414020 0.157160070 H6 H 0.394050890 0.244271800 0.180305810 H7 H -0.019235690 0.113133660 0.253921210 H8 H 0.288790550 0.522987680 0.323306460 H9 H 0.112351950 -0.082569340 0.230542390 H10 H 0.004675990 0.202493880 0.376774880 H11 H 0.309393060 0.603063760 0.435589150 H12 H 0.133755710 0.457216660 0.575571790 H13 H -0.399818480 0.456997070 -0.027255850 H14 H 0.429214310 -0.325121390 0.174185610 H15 H -0.247113520 0.611433210 -0.046121390 H16 H 0.562053630 -0.151951460 0.150486900 H17 H 0.273678620 0.611658610 0.542275720 O1 O 0.229482620 -0.274669300 0.209722960 O2 O 0.020425020 0.278900950 0.493741280 O3 O -0.357129030 0.278769120 0.067207990 #END data_TH1_00261 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z _cell_length_a 10.5474 _cell_length_b 6.9134 _cell_length_c 32.9713 _cell_angle_alpha 122.7795 _cell_angle_beta 139.0918 _cell_angle_gamma 93.9254 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.411388730 0.060807630 0.840747470 C2 C 0.897466950 -0.289434970 0.842020200 C3 C 1.151734660 0.814316730 1.210936850 C4 C 0.652844210 0.094756040 0.838936100 C5 C 0.769294930 0.004465360 0.839328500 C6 C 1.605807970 1.661333500 1.437994860 C7 C 0.688178240 0.160036610 0.979135820 C8 C 1.400085360 1.054941600 1.335133430 C9 C 0.775236840 -0.192623620 0.841596300 C10 C 1.144343710 1.007508060 1.207239370 C11 C 0.994199800 0.025213830 0.837867570 C12 C 0.663204580 -0.298707090 0.843487560 C13 C 0.011696680 -0.412629120 0.707542980 C14 C 0.907698570 0.776261940 1.088907840 C15 C 0.419856060 -0.303626410 0.844972260 C16 C 0.549479970 -0.210806670 0.843114010 C17 C -0.673712860 -1.077735420 0.478593610 C18 C 0.544800120 -0.012812460 0.840817120 C19 C -0.327516940 -0.640487460 0.593854010 C20 C 0.683434150 0.357833100 0.976766450 C21 C -1.036621250 -1.739895960 0.358531900 C22 C 0.919312360 0.386220010 1.094714830 C23 C -0.322096770 -1.037648000 0.597171520 C24 C 0.016072210 -0.610853750 0.709763290 C25 C -0.673350020 -1.279000360 0.479469280 C26 C -1.360146990 -1.740478330 0.249299780 C27 C 1.626355370 1.494721180 1.448273640 C28 C 1.006456400 -0.163606920 0.839999990 C29 C -1.379805640 -1.953220340 0.243458860 N1 N 1.373396840 1.428854330 1.321774140 N2 N 0.879790980 0.108593070 0.837506190 N3 N -1.019813750 -1.316042880 0.362624860 H1 H 0.407856870 0.213596670 0.838983370 H2 H 1.367652250 1.566447100 1.318901490 H3 H 0.649295680 0.246955250 0.837183830 H4 H 0.875339720 0.249621650 0.835893500 H5 H 0.670996020 -0.450091210 0.845227610 H6 H 0.904087940 0.928320140 1.087104120 H7 H 0.423413310 -0.456149850 0.846745760 H8 H -0.330929550 -0.488187300 0.592135340 H9 H 0.931518270 0.246740530 1.100822750 H10 H -0.331509250 -1.201931590 0.594611920 H11 H -1.019399290 -1.171377020 0.362224010 H12 H -1.653495610 -2.289106200 0.152309110 H13 H 1.098318630 -0.225335600 0.840236270 H14 H 1.813080760 1.686895350 1.541642790 H15 H 1.074014240 0.120856630 0.836326700 H16 H 1.771692320 1.987309880 1.520941470 H17 H -1.611950120 -1.893548440 0.164853950 O1 O 1.410633230 0.892240730 1.340389910 O2 O -1.042278450 -1.921125990 0.357315340 O3 O 0.904729130 -0.460979210 0.844032200 #END data_TH1_00262 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,-z _cell_length_a 18.6996 _cell_length_b 10.5415 _cell_length_c 6.9146 _cell_angle_alpha 90.0 _cell_angle_beta 75.3033 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.248520290 0.735624760 0.893106860 C2 C 0.002202030 0.978154310 0.672779240 C3 C 0.430154270 0.915954340 0.472038170 C4 C 0.124889820 0.858800620 0.998894990 C5 C 0.065936360 0.916814280 0.939457850 C6 C 0.545876020 1.029121120 0.595410930 C7 C 0.314367620 0.801830920 0.554767350 C8 C 0.490971190 0.976356730 0.318691180 C9 C 0.064086420 0.917281550 0.737233250 C10 C 0.430583040 0.915496430 0.675291650 C11 C -0.049008130 1.031352900 1.026375520 C12 C 0.121986910 0.858961790 0.594683140 C13 C 0.247887390 0.602048260 0.807882650 C14 C 0.372627250 0.857921850 0.819422920 C15 C 0.246412190 0.735198980 0.518377600 C16 C 0.179571400 0.802299190 0.652418850 C17 C 0.247670990 0.374247690 0.809218080 C18 C 0.180754380 0.802491160 0.855990690 C19 C 0.248352920 0.490189510 0.910414300 C20 C 0.315473900 0.802028010 0.758393740 C21 C 0.245800460 0.250937320 0.498207480 C22 C 0.370982030 0.858065130 0.414300670 C23 C 0.246073790 0.488492690 0.505760240 C24 C 0.246741990 0.601742130 0.604283030 C25 C 0.246527560 0.372615900 0.606488490 C26 C 0.247488550 0.146130220 0.813893390 C27 C 0.548826640 1.032870260 0.397743300 C28 C -0.054138420 1.035138080 0.834561940 C29 C 0.246385360 0.137912730 0.619194330 N1 N 0.488887760 0.972544180 0.731661160 N2 N 0.008887580 0.974307910 1.079397240 N3 N 0.248122850 0.260063580 0.907951730 H1 H 0.249405540 0.735808590 1.050190670 H2 H 0.489082250 0.972103660 0.877174880 H3 H 0.125794280 0.858965710 1.155345600 H4 H 0.010326360 0.973867390 1.224009470 H5 H 0.118941300 0.860952110 0.440235700 H6 H 0.373485580 0.858082240 0.975907110 H7 H 0.245530970 0.735024730 0.361529350 H8 H 0.249239700 0.490405910 1.066877580 H9 H 0.372284650 0.860020530 0.256703180 H10 H 0.245196560 0.484013790 0.349758670 H11 H 0.248942030 0.261454920 1.053008130 H12 H 0.245912940 0.046334290 0.549004740 H13 H -0.100645590 1.081005010 0.797363970 H14 H 0.594664440 1.078364830 0.293646560 H15 H -0.090318370 1.073139220 1.148546420 H16 H 0.588332060 1.070576130 0.656896880 H17 H 0.247935970 0.063231660 0.906138260 O1 O 0.491593270 0.977776350 0.140764730 O2 O 0.244824720 0.247521330 0.321451630 O3 O -0.000402500 0.979596560 0.497190420 #END data_TH1_00263 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 13.1954 _cell_length_b 20.3359 _cell_length_c 11.0599 _cell_angle_alpha 90.0 _cell_angle_beta 62.9903 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.107760750 0.881735870 0.120027950 C2 C 0.545688160 0.786732040 -0.283871410 C3 C 0.206044640 0.962455850 0.412013410 C4 C 0.261023160 0.876825040 -0.130985810 C5 C 0.367905640 0.852765770 -0.226162640 C6 C 0.145332980 1.089796410 0.512261200 C7 C 0.201875700 0.875011330 0.266546750 C8 C 0.242823920 0.987076630 0.512498740 C9 C 0.432865370 0.812398970 -0.184427180 C10 C 0.141968490 1.002241400 0.367960970 C11 C 0.513979750 0.845971250 -0.457022960 C12 C 0.389681590 0.796309880 -0.046107360 C13 C 0.045937110 0.818373660 0.187972230 C14 C 0.107534710 0.978383070 0.272649860 C15 C 0.226160370 0.807215980 0.199787090 C16 C 0.285383870 0.819749090 0.046928800 C17 C -0.105983270 0.739447670 0.272742670 C18 C 0.221005190 0.860239250 0.003669770 C19 C -0.060926260 0.799836460 0.207955410 C20 C 0.137548080 0.915471570 0.223161180 C21 C -0.089488020 0.634855150 0.384848140 C22 C 0.235404760 0.898378970 0.359582310 C23 C 0.066106940 0.718934780 0.294543630 C24 C 0.110216770 0.777859190 0.231335320 C25 C -0.042859440 0.698644150 0.316413550 C26 C -0.259185260 0.661082950 0.356944700 C27 C 0.207008510 1.054112250 0.558808610 C28 C 0.580666840 0.806976920 -0.423644410 C29 C -0.202985920 0.619584680 0.401370920 N1 N 0.113206350 1.065279470 0.419735730 N2 N 0.410635620 0.868528830 -0.362346300 N3 N -0.213198670 0.719353850 0.294415510 H1 H 0.058130730 0.912976770 0.086593750 H2 H 0.067352600 1.093661570 0.388074720 H3 H 0.211562010 0.907946370 -0.164245030 H4 H 0.364013920 0.897422530 -0.391981640 H5 H 0.441758470 0.765144600 -0.017241460 H6 H 0.058098860 1.009483840 0.239317250 H7 H 0.275719890 0.776026630 0.233171620 H8 H -0.110342310 0.830968290 0.174648200 H9 H 0.284774660 0.868989460 0.395540050 H10 H 0.112532600 0.686418960 0.329360610 H11 H -0.258216690 0.748627690 0.263085910 H12 H -0.241669880 0.573825430 0.450491530 H13 H 0.662028310 0.789925340 -0.500903910 H14 H 0.231126800 1.074901240 0.632022450 H15 H 0.538523140 0.861509920 -0.560292600 H16 H 0.117955570 1.139662380 0.545483980 H17 H -0.343540400 0.650577920 0.368316700 O1 O 0.298752990 0.953153560 0.552144320 O2 O -0.035796760 0.598599250 0.423702140 O3 O 0.603623730 0.751490140 -0.249487100 #END data_TH1_00264 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,1/2+z 3 1/2-x,1/2+y,1/2+z 4 1/2+x,1/2-y,+z _cell_length_a 35.6156 _cell_length_b 6.9123 _cell_length_c 10.5182 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.373743930 0.926956370 0.216512820 C2 C 0.373548780 1.328940100 0.700479070 C3 C 0.467110130 1.212726130 0.034885600 C4 C 0.373475950 0.912314600 0.462553740 C5 C 0.373437530 1.015229900 0.578294470 C6 C 0.525177750 1.003116380 -0.077360670 C7 C 0.408267450 1.216263300 0.149029430 C8 C 0.498408660 1.320771950 -0.026054880 C9 C 0.373590380 1.218846030 0.579019750 C10 C 0.466595280 1.009134420 0.036274930 C11 C 0.373221180 1.013056050 0.806930800 C12 C 0.373786370 1.318721740 0.462438850 C13 C 0.339667050 1.013183490 0.148920310 C14 C 0.436770660 0.908173400 0.094319280 C15 C 0.374033210 1.303290850 0.215254340 C16 C 0.373825700 1.218517490 0.349384160 C17 C 0.281406350 1.012902770 0.034000930 C18 C 0.373668120 1.014045760 0.349992170 C19 C 0.310950270 0.910734790 0.092776080 C20 C 0.408091520 1.011793850 0.149753870 C21 C 0.250200560 1.325818030 -0.029074070 C22 C 0.437398990 1.314558870 0.092328180 C23 C 0.310945900 1.317129110 0.090795170 C24 C 0.339805100 1.217655600 0.148198750 C25 C 0.281204040 1.216508470 0.032615400 C26 C 0.223064990 1.009257870 -0.081091890 C27 C 0.527379920 1.198603720 -0.082012750 C28 C 0.373360650 1.208678560 0.814293840 C29 C 0.221170270 1.204828190 -0.085779760 N1 N 0.495873990 0.909316170 -0.020327590 N2 N 0.373253800 0.917337090 0.693170820 N3 N 0.252101450 0.914271720 -0.023341760 H1 H 0.373624430 0.769198470 0.217040790 H2 H 0.495447970 0.763644130 -0.019223870 H3 H 0.373358120 0.755175800 0.463036840 H4 H 0.373146830 0.771644300 0.692427270 H5 H 0.373904780 1.475435810 0.466230010 H6 H 0.436639820 0.751035260 0.094868480 H7 H 0.374155600 1.460810130 0.214727890 H8 H 0.310841030 0.753596220 0.093311370 H9 H 0.438623340 1.471200320 0.089646340 H10 H 0.309967380 1.473815540 0.088094320 H11 H 0.252303640 0.768586790 -0.022238690 H12 H 0.197827100 1.275735210 -0.132193950 H13 H 0.373332000 1.280174110 0.905757960 H14 H 0.550933160 1.268555760 -0.127831940 H15 H 0.373075500 0.921329110 0.890424220 H16 H 0.546424880 0.909990250 -0.118393930 H17 H 0.201768510 0.916996750 -0.122671340 O1 O 0.499373580 1.498251120 -0.028228400 O2 O 0.249520290 1.503329870 -0.031321880 O3 O 0.373692180 1.506473060 0.703107210 #END data_TH1_00265 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 3/4-y,1/4+x,1/4+z 3 -x,1/2-y,+z 4 1/4+y,1/4-x,1/4+z 5 1/2+x,1/2+y,1/2+z 6 1/4-y,3/4+x,3/4+z 7 1/2-x,-y,1/2+z 8 3/4+y,3/4-x,3/4+z 9 -x,-y,-z 10 1/4+y,3/4-x,3/4-z 11 +x,1/2+y,-z 12 3/4-y,3/4+x,3/4-z 13 1/2-x,1/2-y,1/2-z 14 3/4+y,1/4-x,1/4-z 15 1/2+x,+y,1/2-z 16 1/4-y,1/4+x,1/4-z _cell_length_a 39.7606 _cell_length_b 39.7606 _cell_length_c 6.9122 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C -0.166469440 0.177469370 0.746073130 C2 C -0.253942390 0.084003280 0.343919910 C3 C -0.197184360 0.270261790 0.475204880 C4 C -0.209979260 0.129059390 0.760507040 C5 C -0.230930190 0.106736420 0.657555440 C6 C -0.214913800 0.326432450 0.693913550 C7 C -0.178480330 0.212508070 0.462356270 C8 C -0.207518400 0.301422980 0.372159750 C9 C -0.231949040 0.107422420 0.454051360 C10 C -0.196301550 0.268943840 0.678626340 C11 C -0.271428130 0.061811900 0.659546240 C12 C -0.211738600 0.130737880 0.354325370 C13 C -0.132193600 0.170516360 0.654576810 C14 C -0.186457190 0.239262450 0.774823040 C15 C -0.167894960 0.179250410 0.369948470 C16 C -0.191276340 0.152545040 0.454565490 C17 C -0.073134940 0.157969140 0.645784250 C18 C -0.190488060 0.151591940 0.658923190 C19 C -0.102776120 0.163864080 0.752508480 C20 C -0.177700600 0.211521130 0.666708750 C21 C -0.042443690 0.152678350 0.328146190 C22 C -0.188093640 0.241499670 0.368714160 C23 C -0.103994930 0.165718620 0.346291410 C24 C -0.132948740 0.171479950 0.450215730 C25 C -0.073543010 0.158854850 0.442236180 C26 C -0.013978940 0.145395190 0.640341860 C27 C -0.216303790 0.329375540 0.498859950 C28 C -0.273587300 0.061160700 0.464025890 C29 C -0.012646730 0.145880360 0.444562080 N1 N -0.205262720 0.297288480 0.783034990 N2 N -0.250853400 0.083769400 0.755302420 N3 N -0.043129240 0.151211530 0.739808340 H1 H -0.165873100 0.176723730 0.903743330 H2 H -0.204612340 0.296289320 0.928576110 H3 H -0.209378450 0.128325810 0.917558710 H4 H -0.250086020 0.083323990 0.900915560 H5 H -0.213098080 0.130633020 0.197695550 H6 H -0.185859510 0.238508080 0.931871980 H7 H -0.168492560 0.179996610 0.212517220 H8 H -0.102190280 0.163125440 0.909561230 H9 H -0.189035200 0.243328000 0.212334790 H10 H -0.103472830 0.166225300 0.189521200 H11 H -0.042895190 0.150590470 0.885461000 H12 H 0.010806850 0.141182260 0.370050800 H13 H -0.290106820 0.043485450 0.392497650 H14 H -0.224043780 0.352776410 0.432666160 H15 H -0.285820800 0.045037520 0.751156330 H16 H -0.221344200 0.346918640 0.790361840 H17 H 0.007890080 0.140391720 0.729245990 O1 O -0.208459050 0.303070950 0.194910620 O2 O -0.042280520 0.153351020 0.150606160 O3 O -0.255192300 0.084216540 0.166484930 #END data_TH1_00266 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 +x,-y,1/2+z 3 1/2+x,1/2+y,+z 4 1/2+x,1/2-y,1/2+z _cell_length_a 10.5557 _cell_length_b 18.2551 _cell_length_c 24.3606 _cell_angle_alpha 90.0 _cell_angle_beta 34.4859 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.134728380 0.500034810 0.427835090 C2 C 0.966306110 0.500017950 0.253511680 C3 C 0.259299710 0.318680640 0.274004740 C4 C 0.338914810 0.500029490 0.448680770 C5 C 0.544554430 0.500019440 0.403601880 C6 C -0.049167930 0.205312210 0.371979860 C7 C 0.363780350 0.433250500 0.279145790 C8 C 0.313235220 0.257904870 0.216311600 C9 C 0.748416380 0.500022880 0.301864440 C10 C 0.057339220 0.319379140 0.375850110 C11 C 0.745706990 0.499967720 0.417258340 C12 C 0.744423120 0.500029120 0.245532210 C13 C 0.160354110 0.566784810 0.381387540 C14 C 0.007913000 0.377295930 0.429826900 C15 C 0.509206040 0.500033310 0.239655450 C16 C 0.543877900 0.500035890 0.289403640 C17 C 0.057326080 0.680685010 0.375839640 C18 C 0.340347670 0.500037670 0.391642090 C19 C 0.007906770 0.622773030 0.429819320 C20 C 0.160355770 0.433287850 0.381389700 C21 C 0.313238490 0.742161800 0.216301420 C22 C 0.411734210 0.376679200 0.226582620 C23 C 0.411739890 0.623390640 0.226578000 C24 C 0.363783570 0.566821370 0.279142870 C25 C 0.259297140 0.681385680 0.273995200 C26 C -0.049214520 0.794737900 0.371964620 C27 C 0.141818590 0.201316480 0.273987820 C28 C 0.947493810 0.499971730 0.319881440 C29 C 0.141784220 0.798735230 0.273973340 N1 N -0.092341780 0.262225540 0.422316170 N2 N 0.549010970 0.499995710 0.458849130 N3 N -0.092382460 0.737828780 0.422303660 H1 H -0.022250740 0.500032010 0.506719240 H2 H -0.236749740 0.262837540 0.495194280 H3 H 0.182513680 0.500024400 0.527252980 H4 H 0.402942570 0.499989050 0.531632640 H5 H 0.904201430 0.500023620 0.167407230 H6 H -0.148428820 0.377316130 0.508402560 H7 H 0.665948390 0.500030130 0.160890610 H8 H -0.148447630 0.622751110 0.508394190 H9 H 0.565694110 0.374529250 0.148126200 H10 H 0.565706960 0.625538540 0.148121810 H11 H -0.236797910 0.737215140 0.495181400 H12 H 0.171055220 0.844477820 0.236231700 H13 H 1.100186630 0.499945790 0.289172890 H14 H 0.171109220 0.155563570 0.236250250 H15 H 0.728409060 0.499943530 0.467698210 H16 H -0.178400340 0.163805780 0.416043370 H17 H -0.178471790 0.836234660 0.416024750 O1 O 0.488441450 0.256291040 0.127470380 O2 O 0.488395690 0.743757880 0.127457540 O3 O 1.145828330 0.499997070 0.164916360 #END data_TH1_00267 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -y,+x,1/2+z 3 -x,-y,+z 4 +y,-x,1/2+z _cell_length_a 21.7723 _cell_length_b 21.7723 _cell_length_c 6.9133 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.814004560 0.600203740 0.756563280 C2 C 0.672942690 0.411502230 0.365158700 C3 C 0.743337240 0.761016850 0.467882030 C4 C 0.743215300 0.504815640 0.776528450 C5 C 0.709447700 0.459673700 0.676144880 C6 C 0.700424200 0.862011910 0.675602460 C7 C 0.787378310 0.659196610 0.466217350 C8 C 0.719624440 0.814906630 0.358862010 C9 C 0.708383740 0.458882640 0.472595450 C10 C 0.744263490 0.760635170 0.671449150 C11 C 0.643586430 0.371028170 0.683268660 C12 C 0.741536770 0.503846350 0.370220640 C13 C 0.877921480 0.592680490 0.668544910 C14 C 0.766860840 0.709286880 0.773338420 C15 C 0.812781210 0.599753610 0.380295840 C16 C 0.774517310 0.547941390 0.467952000 C17 C 0.987487620 0.580048580 0.665741220 C18 C 0.775204460 0.548214860 0.672385650 C19 C 0.932110750 0.586592690 0.769459290 C20 C 0.788055790 0.659407030 0.670651050 C21 C 1.045608640 0.572855970 0.351216920 C22 C 0.765308810 0.709354880 0.367014890 C23 C 0.931384520 0.586036800 0.363120680 C24 C 0.877292770 0.592431810 0.464108230 C25 C 0.987499650 0.579726050 0.462152860 C26 C 1.097220400 0.567415640 0.666296320 C27 C 0.698257790 0.865335260 0.480084300 C28 C 0.640645160 0.367682300 0.487854550 C29 C 1.100430590 0.566738280 0.470652550 N1 N 0.722608850 0.811541930 0.770316080 N2 N 0.676765400 0.415374920 0.776500460 N3 N 1.042781780 0.573835710 0.762806890 H1 H 0.814514980 0.600394000 0.914293080 H2 H 0.723315360 0.811169950 0.915972320 H3 H 0.743734480 0.505022900 0.933638330 H4 H 0.677588560 0.416030160 0.922140690 H5 H 0.739781500 0.501987690 0.213627950 H6 H 0.767377950 0.709455790 0.930448970 H7 H 0.812267360 0.599566360 0.222804660 H8 H 0.932603620 0.586788170 0.926570180 H9 H 0.763977940 0.711083980 0.210365890 H10 H 0.932944560 0.585614640 0.206403780 H11 H 1.042665640 0.574079580 0.908482430 H12 H 1.144209070 0.561589800 0.398518950 H13 H 0.613989660 0.332042450 0.418357330 H14 H 0.680437770 0.905910300 0.409397270 H15 H 0.619914560 0.338886150 0.776780450 H16 H 0.684763920 0.899004910 0.768034130 H17 H 1.137443130 0.562931500 0.757416860 O1 O 0.718419400 0.816117320 0.181388690 O2 O 1.046580030 0.572483270 0.173692530 O3 O 0.671424310 0.410050440 0.187727230 #END data_TH1_00268 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 11.6526 _cell_length_b 10.3166 _cell_length_c 21.6209 _cell_angle_alpha 90.0 _cell_angle_beta 110.512 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.308702340 0.169448250 0.281285420 C2 C 0.218238940 -0.380806450 0.294659850 C3 C 0.338073070 0.188447350 0.088069510 C4 C 0.177176240 -0.015133380 0.303180410 C5 C 0.158184500 -0.149673230 0.305906370 C6 C 0.204128590 0.368019380 -0.005847640 C7 C 0.391719150 0.096928540 0.197396780 C8 C 0.352748860 0.189536240 0.022466240 C9 C 0.237345770 -0.238709280 0.291938600 C10 C 0.258517900 0.275823140 0.102827070 C11 C 0.040382420 -0.326164640 0.325423900 C12 C 0.335969950 -0.191631980 0.275162520 C13 C 0.441394340 0.183622900 0.327795110 C14 C 0.245329510 0.273938350 0.165203780 C15 C 0.456333830 0.006904010 0.255241930 C16 C 0.354644020 -0.060354610 0.272474930 C17 C 0.610023950 0.271539040 0.417352630 C18 C 0.274471900 0.028018430 0.286619420 C19 C 0.484147960 0.271025790 0.378897650 C20 C 0.311522720 0.185209790 0.211582000 C21 C 0.823854690 0.183774040 0.444026460 C22 C 0.404478900 0.098912730 0.136490750 C23 C 0.644487480 0.095973350 0.351260970 C24 C 0.521661700 0.095337350 0.313674380 C25 C 0.690933670 0.184137140 0.403814200 C26 C 0.777575680 0.361049700 0.507260390 C27 C 0.279002850 0.286737370 -0.023198140 C28 C 0.113028150 -0.416878710 0.312571110 C29 C 0.860218640 0.279661810 0.496869280 N1 N 0.193285230 0.363820200 0.055074930 N2 N 0.061189470 -0.196289070 0.322385820 N3 N 0.655997250 0.358199090 0.469097710 H1 H 0.246812300 0.237585860 0.292199800 H2 H 0.136414960 0.426252060 0.065741270 H3 H 0.115548740 0.052770070 0.314046310 H4 H 0.004658260 -0.132407030 0.332357410 H5 H 0.395235890 -0.262667850 0.264679570 H6 H 0.183692880 0.341789910 0.176097300 H7 H 0.518124140 -0.061131010 0.244338910 H8 H 0.422477620 0.338888830 0.389753310 H9 H 0.464955530 0.032958090 0.123593720 H10 H 0.709141320 0.029961410 0.342105980 H11 H 0.597938830 0.420652030 0.478696390 H12 H 0.955813830 0.284313930 0.527919150 H13 H 0.094161870 -0.518925970 0.315387290 H14 H 0.285574150 0.292459840 -0.071795670 H15 H -0.038158500 -0.351104400 0.338813400 H16 H 0.148657760 0.440834820 -0.039098170 H17 H 0.802868620 0.432899700 0.546264180 O1 O 0.421622080 0.114126350 0.008643700 O2 O 0.895878080 0.108368420 0.432993680 O3 O 0.286216160 -0.459985560 0.282629990 #END data_TH1_00269 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 3/4-y,1/4+x,1/4+z 3 -x,1/2-y,+z 4 1/4+y,1/4-x,1/4+z 5 1/2+x,1/2+y,1/2+z 6 1/4-y,3/4+x,3/4+z 7 1/2-x,-y,1/2+z 8 3/4+y,3/4-x,3/4+z 9 -x,-y,-z 10 1/4+y,3/4-x,3/4-z 11 +x,1/2+y,-z 12 3/4-y,3/4+x,3/4-z 13 1/2-x,1/2-y,1/2-z 14 3/4+y,1/4-x,1/4-z 15 1/2+x,+y,1/2-z 16 1/4-y,1/4+x,1/4-z _cell_length_a 39.8043 _cell_length_b 39.8043 _cell_length_c 6.9083 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.677718180 0.164639380 -0.133956530 C2 C 0.580222060 0.251544130 -0.506039450 C3 C 0.767428020 0.195350680 -0.436339590 C4 C 0.629483930 0.208002250 -0.104172970 C5 C 0.606128300 0.228812910 -0.199935850 C6 C 0.825615510 0.213328640 -0.237140930 C7 C 0.709751940 0.176530020 -0.429368290 C8 C 0.797431460 0.205675600 -0.549954050 C9 C 0.604746130 0.229699350 -0.403451970 C10 C 0.768178830 0.194598660 -0.232696380 C11 C 0.561250910 0.269166930 -0.183689640 C12 C 0.627034320 0.209498290 -0.510476940 C13 C 0.669940760 0.130326300 -0.222293080 C14 C 0.739580390 0.184761740 -0.126429930 C15 C 0.675676460 0.165821830 -0.510266440 C16 C 0.649846910 0.189172840 -0.417259150 C17 C 0.657484220 0.071299380 -0.225626060 C18 C 0.650970800 0.188516710 -0.212805430 C19 C 0.664372320 0.100990510 -0.121627230 C20 C 0.710842010 0.175882340 -0.224908590 C21 C 0.649062280 0.040423040 -0.540471370 C22 C 0.737688980 0.186136310 -0.532846440 C23 C 0.662099230 0.101946990 -0.528014470 C24 C 0.668827380 0.130949380 -0.426753020 C25 C 0.656302260 0.071576120 -0.429240520 C26 C 0.645035240 0.012177360 -0.225601790 C27 C 0.826568890 0.214596360 -0.432983000 C28 C 0.558613480 0.271194630 -0.378805680 C29 C 0.643536930 0.010719910 -0.421286200 N1 N 0.797480740 0.203681360 -0.138126080 N2 N 0.584168220 0.248726530 -0.094998700 N3 N 0.651772540 0.041373240 -0.128815490 H1 H 0.678575020 0.164144950 0.023790970 H2 H 0.797961900 0.203124460 0.007592970 H3 H 0.630346530 0.207503000 0.052952750 H4 H 0.585202590 0.248054060 0.050608590 H5 H 0.625338060 0.210753800 -0.666915280 H6 H 0.740422220 0.184265520 0.030700000 H7 H 0.674822610 0.166317670 -0.667775470 H8 H 0.665229840 0.100506180 0.035500970 H9 H 0.737924040 0.186978830 -0.689675800 H10 H 0.661015950 0.101324270 -0.684759390 H11 H 0.652630850 0.041233120 0.016879180 H12 H 0.638153810 -0.012766770 -0.493641350 H13 H 0.540222050 0.287609670 -0.444652240 H14 H 0.849213850 0.222336820 -0.507126740 H15 H 0.545417390 0.283565960 -0.086848580 H16 H 0.847006520 0.219860610 -0.147827110 H17 H 0.641000940 -0.009620550 -0.134664480 O1 O 0.797275030 0.206503180 -0.727567910 O2 O 0.647933050 0.040145690 -0.718024920 O3 O 0.578632320 0.252677310 -0.683363110 #END data_TH1_00270 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 +x,-y,1/2+z 3 1/2+x,1/2+y,+z 4 1/2+x,1/2-y,1/2+z _cell_length_a 20.5154 _cell_length_b 6.9087 _cell_length_c 20.565 _cell_angle_alpha 90.0 _cell_angle_beta 61.4374 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.381811010 0.525012260 0.157302360 C2 C 0.140552330 0.930614750 0.399956370 C3 C 0.568512940 0.806454720 0.159369600 C4 C 0.258367010 0.512108270 0.280548800 C5 C 0.200697500 0.615892060 0.338586200 C6 C 0.683175220 0.593968220 0.161108420 C7 C 0.451528950 0.812807120 0.157859130 C8 C 0.631161890 0.913055560 0.160032070 C9 C 0.201066600 0.819608220 0.339053210 C10 C 0.566717340 0.602790260 0.159602300 C11 C 0.086051380 0.615337570 0.453144230 C12 C 0.259891110 0.918703860 0.280701920 C13 C 0.381208870 0.611967900 0.089292980 C14 C 0.507037480 0.503206970 0.158957300 C15 C 0.383800720 0.901513070 0.156867630 C16 C 0.316225010 0.817651380 0.224013140 C17 C 0.379439670 0.612864630 -0.026622920 C18 C 0.315181430 0.613088770 0.224210900 C19 C 0.379797070 0.510052770 0.032433760 C20 C 0.450408430 0.608248250 0.158097000 C21 C 0.380139920 0.926553780 -0.089550560 C22 C 0.509823900 0.909756790 0.158486310 C23 C 0.381934670 0.916633120 0.031335540 C24 C 0.382289390 0.816530760 0.089018700 C25 C 0.380503720 0.816567600 -0.027570470 C26 C 0.377665680 0.610397050 -0.142705650 C27 C 0.688297520 0.789443720 0.160926180 C28 C 0.083062400 0.811103470 0.456931930 C29 C 0.378637600 0.806095150 -0.147000430 N1 N 0.624551700 0.501524340 0.160474590 N2 N 0.142744130 0.518767850 0.396093610 N3 N 0.378040040 0.514780650 -0.084672480 H1 H 0.380978510 0.367184600 0.157486550 H2 H 0.623153410 0.355802990 0.160638520 H3 H 0.257560430 0.354899650 0.280712010 H4 H 0.142594850 0.373001810 0.395649080 H5 H 0.258558050 1.075517710 0.282685040 H6 H 0.506184560 0.345999900 0.159140670 H7 H 0.384634730 1.059101920 0.156687120 H8 H 0.378973100 0.352844440 0.032631740 H9 H 0.512855300 1.066414580 0.158325360 H10 H 0.382734310 1.073410950 0.028963420 H11 H 0.377281240 0.369024960 -0.083881030 H12 H 0.378314860 0.877506240 -0.193647140 H13 H 0.037462960 0.883280450 0.502800110 H14 H 0.735390540 0.858303060 0.161447900 H15 H 0.043859610 0.524159540 0.494934160 H16 H 0.725064980 0.499781670 0.161767780 H17 H 0.376543850 0.518524030 -0.184839940 O1 O 0.633733940 1.090573750 0.159861920 O2 O 0.381075290 1.104160270 -0.091402270 O3 O 0.139885690 1.108248680 0.401375560 #END data_TH1_00271 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,1/2+y,1/2-z 4 1/2-x,-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,1/2-y,1/2+z 8 1/2+x,+y,1/2-z _cell_length_a 27.2104 _cell_length_b 13.0223 _cell_length_c 18.7193 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.910863320 0.966343790 0.200230780 C2 C 0.948831290 1.126973110 0.483869510 C3 C 1.039787280 1.077228180 0.090523620 C4 C 0.917650940 0.935303870 0.336533750 C5 C 0.927122330 0.977206110 0.404609880 C6 C 1.098238160 0.946622080 0.008666190 C7 C 0.968838220 1.101959960 0.166133470 C8 C 1.083691770 1.120713420 0.054160240 C9 C 0.938775970 1.081921340 0.412353770 C10 C 1.027742950 0.972530680 0.084030160 C11 C 0.934113460 0.954231250 0.531678190 C12 C 0.940867310 1.144457120 0.351120420 C13 C 0.870182830 1.036875560 0.172742060 C14 C 0.986017290 0.932124180 0.118738760 C15 C 0.932326840 1.160130180 0.213097260 C16 C 0.931636150 1.103692470 0.284635480 C17 C 0.792357330 1.081326640 0.120754620 C18 C 0.919971520 0.998411110 0.277602770 C19 C 0.826092570 1.006042340 0.143691020 C20 C 0.957154130 0.996679150 0.159169340 C21 C 0.768205900 1.266527160 0.103397680 C22 C 1.009576100 1.141263600 0.132216670 C23 C 0.848847560 1.215549660 0.157304230 C24 C 0.881818970 1.142179280 0.179715650 C25 C 0.803490490 1.186443950 0.127397300 C26 C 0.714234720 1.124108110 0.068565470 C27 C 1.111867820 1.046487480 0.012707540 C28 C 0.945515620 1.054198960 0.542825440 C29 C 0.722657440 1.226378770 0.073427320 N1 N 1.057544440 0.909701070 0.042965430 N2 N 0.925102880 0.915848430 0.464964920 N3 N 0.747694790 1.052913590 0.091295780 H1 H 0.901868150 0.885108260 0.194837070 H2 H 1.048856830 0.834811540 0.038392010 H3 H 0.908691240 0.854390550 0.331137160 H4 H 0.916760170 0.840942080 0.459298610 H5 H 0.949942030 1.224740460 0.358877640 H6 H 0.977043190 0.851212350 0.113381630 H7 H 0.941312310 1.241241000 0.218482580 H8 H 0.817145480 0.925119190 0.138321700 H9 H 1.019844110 1.221494960 0.136146740 H10 H 0.856315850 1.297074490 0.161675640 H11 H 0.739805390 0.977655740 0.086593130 H12 H 0.695452060 1.280803180 0.054963380 H13 H 0.952450290 1.082246580 0.596266250 H14 H 1.144271000 1.073358680 -0.015045730 H15 H 0.931474560 0.899044370 0.574802390 H16 H 1.118704050 0.890367320 -0.021859380 H17 H 0.680624440 1.092849070 0.046463390 O1 O 1.094816580 1.211777820 0.059180360 O2 O 0.777237790 1.358562860 0.108713970 O3 O 0.959069490 1.218076670 0.491728830 #END data_TH1_00272 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,-z _cell_length_a 49.1985 _cell_length_b 6.9113 _cell_length_c 12.417 _cell_angle_alpha 90.0 _cell_angle_beta 41.4627 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.110932940 0.813380950 0.434155920 C2 C 0.224759060 0.415517990 0.378898140 C3 C -0.002008160 0.534141230 0.863016220 C4 C 0.169267420 0.830100990 0.402359080 C5 C 0.196472270 0.728171930 0.389271910 C6 C -0.071477920 0.747814680 1.124385350 C7 C 0.068808630 0.526487570 0.595269730 C8 C -0.039900670 0.428284090 1.006953460 C9 C 0.196212370 0.524577160 0.392609000 C10 C -0.000979000 0.737698320 0.857857240 C11 C 0.250638070 0.732279980 0.360020670 C12 C 0.168375640 0.423723580 0.409236080 C13 C 0.120235870 0.723628720 0.296785300 C14 C 0.035119760 0.836573530 0.720728640 C15 C 0.109833690 0.437064300 0.440674420 C16 C 0.141800300 0.522964600 0.422031690 C17 C 0.136522820 0.717886690 0.059837680 C18 C 0.142379980 0.727425950 0.418497600 C19 C 0.128541170 0.823112110 0.178540920 C20 C 0.069429480 0.730946040 0.591642150 C21 C 0.144399330 0.401735480 -0.062633040 C22 C 0.033547910 0.430229280 0.729207960 C23 C 0.127443330 0.416704330 0.184291530 C24 C 0.119643930 0.519164330 0.300249230 C25 C 0.136029130 0.514253570 0.061904670 C26 C 0.152834160 0.715500360 -0.177481910 C27 C -0.074522850 0.552480000 1.137111910 C28 C 0.251968370 0.536734270 0.362370070 C29 C 0.152834600 0.519727890 -0.182411570 N1 N -0.036017440 0.839565580 0.989724700 N2 N 0.223894150 0.827029150 0.372935600 N3 N 0.144977510 0.813491340 -0.060741950 H1 H 0.111392530 0.971131520 0.431430910 H2 H -0.035212210 0.985208810 0.985771350 H3 H 0.169714200 0.987232210 0.399655300 H4 H 0.224025300 0.972704960 0.370585900 H5 H 0.168938620 0.267053600 0.411407760 H6 H 0.035591850 0.993703570 0.717960540 H7 H 0.109372670 0.279552620 0.443408420 H8 H 0.128993870 0.980244290 0.175867660 H9 H 0.031757740 0.273672340 0.736947300 H10 H 0.127290700 0.259911640 0.182537160 H11 H 0.145314310 0.959201810 -0.061987130 H12 H 0.159162260 0.446405280 -0.276337610 H13 H 0.273481030 0.466018160 0.351901670 H14 H -0.103010990 0.484175240 1.245270330 H15 H 0.270609730 0.824706620 0.347815170 H16 H -0.096862560 0.842427890 1.219793150 H17 H 0.159032340 0.805562720 -0.265400960 O1 O -0.041409850 0.250871520 1.013794750 O2 O 0.144098910 0.224147240 -0.062874550 O3 O 0.224996270 0.238021560 0.381604500 #END data_TH1_00273 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 18.7365 _cell_length_b 11.5589 _cell_length_c 23.1384 _cell_angle_alpha 90.0 _cell_angle_beta 91.708 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.402613830 0.606630790 0.166949110 C2 C 0.522576140 1.046266860 0.098014240 C3 C 0.338913080 0.471143450 -0.000476670 C4 C 0.507664430 0.752282770 0.171644720 C5 C 0.534991440 0.859828260 0.153924760 C6 C 0.377747150 0.249219680 -0.034678100 C7 C 0.341871230 0.621806150 0.071888690 C8 C 0.315064780 0.430058540 -0.058813240 C9 C 0.494322370 0.932659450 0.116986130 C10 C 0.380187050 0.400104080 0.036916550 C11 C 0.630328550 0.999208670 0.156184400 C12 C 0.425845450 0.896686980 0.097899650 C13 C 0.331755810 0.642109210 0.192724920 C14 C 0.402498450 0.439950010 0.092145340 C15 C 0.326371480 0.739642400 0.098650600 C16 C 0.399088870 0.791749950 0.115147910 C17 C 0.240680430 0.650499690 0.263460590 C18 C 0.440481380 0.719435710 0.152256150 C19 C 0.307715910 0.610074380 0.246062880 C20 C 0.383298050 0.549588780 0.109019840 C21 C 0.128097380 0.765678810 0.244823980 C22 C 0.320140320 0.582768850 0.018000970 C23 C 0.224889410 0.753758240 0.172693320 C24 C 0.290301470 0.714380550 0.155639800 C25 C 0.198871570 0.722516250 0.226944870 C26 C 0.150151720 0.657693740 0.334901320 C27 C 0.338007450 0.313091870 -0.072701670 C28 C 0.594022160 1.073268540 0.120751690 C29 C 0.107331860 0.727114120 0.301889690 N1 N 0.398580830 0.290295590 0.018611810 N2 N 0.602368710 0.895448380 0.172626290 N3 N 0.214934310 0.619888190 0.316822670 H1 H 0.434575780 0.550870750 0.195577400 H2 H 0.428115490 0.239611180 0.045438550 H3 H 0.539484080 0.696713720 0.200158870 H4 H 0.631376920 0.843195080 0.199052350 H5 H 0.395889030 0.954718480 0.069491380 H6 H 0.434335760 0.384439250 0.120675830 H7 H 0.294460450 0.795314410 0.070061850 H8 H 0.339563580 0.554525730 0.274566830 H9 H 0.288330240 0.635319100 -0.011796620 H10 H 0.191423190 0.809292020 0.145590590 H11 H 0.244938750 0.568349190 0.342880880 H12 H 0.056357340 0.755569960 0.317408360 H13 H 0.617602710 1.154748240 0.108521450 H14 H 0.322369040 0.278150110 -0.114551720 H15 H 0.683442030 1.017777840 0.173506340 H16 H 0.395287460 0.162182870 -0.044226500 H17 H 0.135633300 0.628165760 0.377397050 O1 O 0.279068500 0.490699770 -0.092050480 O2 O 0.090839420 0.828511150 0.213599100 O3 O 0.487954080 1.110975580 0.065808990 #END data_TH1_00274 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 3/4-y,1/4+x,1/4+z 3 -x,1/2-y,+z 4 1/4+y,1/4-x,1/4+z 5 1/2+x,1/2+y,1/2+z 6 1/4-y,3/4+x,3/4+z 7 1/2-x,-y,1/2+z 8 3/4+y,3/4-x,3/4+z 9 -x,-y,-z 10 1/4+y,3/4-x,3/4-z 11 +x,1/2+y,-z 12 3/4-y,3/4+x,3/4-z 13 1/2-x,1/2-y,1/2-z 14 3/4+y,1/4-x,1/4-z 15 1/2+x,+y,1/2-z 16 1/4-y,1/4+x,1/4-z _cell_length_a 39.5741 _cell_length_b 39.5741 _cell_length_c 6.9044 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.164366270 0.178687320 0.191430130 C2 C 0.250767780 0.084715940 0.603956770 C3 C 0.192185640 0.271482690 0.477867930 C4 C 0.208782740 0.130651630 0.181921160 C5 C 0.229432480 0.108188310 0.287364970 C6 C 0.210682240 0.328775920 0.268300450 C7 C 0.174089050 0.213195800 0.481161320 C8 C 0.201467710 0.302609390 0.586148810 C9 C 0.229104370 0.108288410 0.491207220 C10 C 0.192658170 0.270749260 0.274078230 C11 C 0.270697080 0.063578910 0.289973760 C12 C 0.207848430 0.131158660 0.588747090 C13 C 0.129445290 0.171000140 0.274796810 C14 C 0.183802940 0.241094940 0.172894660 C15 C 0.163293670 0.179382060 0.568128340 C16 C 0.187678210 0.153102010 0.486073430 C17 C 0.070264100 0.157625570 0.269491110 C18 C 0.188246990 0.152739020 0.281402480 C19 C 0.100646730 0.164236510 0.169779250 C20 C 0.174666810 0.212798910 0.276494260 C21 C 0.037428560 0.150984520 0.579996720 C22 C 0.182738310 0.242161870 0.579673830 C23 C 0.099167210 0.164913470 0.576539090 C24 C 0.128843080 0.171373240 0.479464900 C25 C 0.069319860 0.157918470 0.473262740 C26 C 0.011007630 0.144232840 0.260810610 C27 C 0.210752510 0.331172920 0.463984990 C28 C 0.271584090 0.062373830 0.485952970 C29 C 0.008372850 0.144124400 0.456393580 N1 N 0.201967250 0.299642920 0.174287040 N2 N 0.250382390 0.085658590 0.191774800 N3 N 0.040850660 0.150737150 0.168243510 H1 H 0.164817130 0.178397090 0.033519860 H2 H 0.202287240 0.299061470 0.028473040 H3 H 0.209224890 0.130371610 0.024629750 H4 H 0.250578080 0.085632120 0.045915600 H5 H 0.208181810 0.130607290 0.745703030 H6 H 0.184248470 0.240794070 0.015604690 H7 H 0.162845630 0.179673580 0.725799930 H8 H 0.101103970 0.163951590 0.012489540 H9 H 0.182628190 0.243547830 0.736470960 H10 H 0.097602620 0.164952220 0.733281980 H11 H 0.041584340 0.150541080 0.022444780 H12 H -0.015601450 0.138889000 0.525350670 H13 H 0.287930730 0.044616110 0.559436920 H14 H 0.217776200 0.354580720 0.534103400 H15 H 0.285972320 0.047181720 0.199899230 H16 H 0.217502290 0.349720400 0.175174140 H17 H -0.010294320 0.139193940 0.166629310 O1 O 0.201221450 0.303752460 0.763803570 O2 O 0.036085170 0.151133140 0.757608770 O3 O 0.250849760 0.084421210 0.781729190 #END data_TH1_00275 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,-y,1/2-z 3 -x,1/2+y,1/2-z 4 1/2-x,1/2-y,+z 5 -x,-y,-z 6 1/2-x,+y,1/2+z 7 +x,1/2-y,1/2+z 8 1/2+x,1/2+y,-z _cell_length_a 33.8757 _cell_length_b 12.4591 _cell_length_c 13.5129 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.372969470 0.361573420 0.254291940 C2 C 0.266162270 0.094233460 0.026820290 C3 C 0.349901190 0.668470440 0.118280100 C4 C 0.317052530 0.219872510 0.250477420 C5 C 0.291557460 0.156123670 0.192615130 C6 C 0.332317280 0.849318560 0.231446630 C7 C 0.365971030 0.479796140 0.110241530 C8 C 0.342277870 0.771684840 0.066433430 C9 C 0.292899480 0.161082790 0.088610690 C10 C 0.348336640 0.661542550 0.222168950 C11 C 0.239663390 0.024798800 0.183233310 C12 C 0.320082870 0.230675890 0.042961760 C13 C 0.413369340 0.330893170 0.212784960 C14 C 0.355622830 0.563253320 0.270555670 C15 C 0.376036480 0.372240350 0.062184560 C16 C 0.344987530 0.292957100 0.099316480 C17 C 0.481121740 0.274406360 0.217213580 C18 C 0.343338690 0.287203940 0.203696580 C19 C 0.445838770 0.300225670 0.267188260 C20 C 0.364308810 0.473937930 0.214614810 C21 C 0.520242720 0.252791020 0.059792790 C22 C 0.358852970 0.575796600 0.063142530 C23 C 0.449518470 0.311435930 0.059759400 C24 C 0.415057970 0.336670310 0.108409530 C25 C 0.483197650 0.279827810 0.113305260 C26 C 0.548944500 0.217766070 0.223366640 C27 C 0.333355140 0.861452170 0.131874410 C28 C 0.239440950 0.025733580 0.083005990 C29 C 0.552916640 0.221326860 0.123684310 N1 N 0.339518480 0.752878460 0.276232000 N2 N 0.264768950 0.087580810 0.237329930 N3 N 0.514314180 0.243285430 0.269712450 H1 H 0.371682460 0.357105320 0.334822590 H2 H 0.338415240 0.747737840 0.350559570 H3 H 0.315779410 0.215449020 0.330694010 H4 H 0.263858110 0.084165930 0.311758240 H5 H 0.320379480 0.232644530 -0.037234020 H6 H 0.354343980 0.558764670 0.350768690 H7 H 0.377319210 0.376707700 -0.018224260 H8 H 0.444547680 0.295790310 0.347402480 H9 H 0.359832360 0.583787360 -0.016700520 H10 H 0.452075560 0.314816960 -0.020143020 H11 H 0.512762410 0.239462850 0.344057280 H12 H 0.580710680 0.200668560 0.089210560 H13 H 0.219214190 -0.024884420 0.042301560 H14 H 0.327518930 0.938819530 0.098655010 H15 H 0.220038540 -0.025555080 0.226239860 H16 H 0.325744190 0.915062000 0.281242250 H17 H 0.572881670 0.194585960 0.272025300 O1 O 0.343492230 0.779357590 -0.024077810 O2 O 0.522649030 0.257055460 -0.030759580 O3 O 0.266870950 0.097436670 -0.063952610 #END data_TH1_00276 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,+z 3 1/4-x,1/4+y,1/4+z 4 1/4+x,1/4-y,1/4+z 5 +x,1/2+y,1/2+z 6 -x,1/2-y,1/2+z 7 1/4-x,3/4+y,3/4+z 8 1/4+x,3/4-y,3/4+z 9 1/2+x,+y,1/2+z 10 1/2-x,-y,1/2+z 11 3/4-x,1/4+y,3/4+z 12 3/4+x,1/4-y,3/4+z 13 1/2+x,1/2+y,+z 14 1/2-x,1/2-y,+z 15 3/4-x,3/4+y,1/4+z 16 3/4+x,3/4-y,1/4+z _cell_length_a 23.2888 _cell_length_b 40.9059 _cell_length_c 10.3109 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.885905500 0.768899180 0.681054110 C2 C 0.847515650 0.775354630 0.125910710 C3 C 1.039464020 0.827429630 0.709757950 C4 C 0.817190560 0.780472650 0.488971250 C5 C 0.809534200 0.781762270 0.353417500 C6 C 1.047895780 0.878778040 0.886466730 C7 C 0.983963170 0.783456210 0.616341480 C8 C 1.093702500 0.846576280 0.714382450 C9 C 0.855081200 0.774082970 0.269023850 C10 C 0.993201260 0.834902790 0.792438550 C11 C 0.748258790 0.792104130 0.170216780 C12 C 0.908517120 0.765078270 0.321784080 C13 C 0.908135430 0.734088300 0.699956260 C14 C 0.941971840 0.816579710 0.787231180 C15 C 0.970780850 0.754592840 0.527165810 C16 C 0.916068960 0.763807650 0.454059170 C17 C 0.912840850 0.680289000 0.792550800 C18 C 0.869974030 0.771576830 0.537731440 C19 C 0.887373440 0.711532620 0.787305530 C20 C 0.937829740 0.791215320 0.699919020 C21 C 0.985987080 0.639349430 0.714511720 C22 C 1.033932000 0.801365510 0.621563890 C23 C 0.979053380 0.695791150 0.621625840 C24 C 0.954251950 0.726297650 0.616375250 C25 C 0.958788940 0.672217690 0.709860720 C26 C 0.916802090 0.626544100 0.886669620 C27 C 1.093952190 0.872874430 0.809750580 C28 C 0.790244850 0.785024500 0.083768720 C29 C 0.961076770 0.617220670 0.809944430 N1 N 0.998771100 0.860567250 0.879126630 N2 N 0.757000960 0.790623030 0.301213590 N3 N 0.892993500 0.657041380 0.879293130 H1 H 0.850326770 0.774897820 0.745563120 H2 H 0.965615040 0.865871340 0.938197160 H3 H 0.781763360 0.786446810 0.553261570 H4 H 0.724471550 0.796109510 0.361780350 H5 H 0.942714700 0.759316100 0.254226990 H6 H 0.906521460 0.822546000 0.851467980 H7 H 1.006306940 0.748605870 0.462753790 H8 H 0.851936210 0.717516300 0.851553740 H9 H 1.070320150 0.796232470 0.559249710 H10 H 1.014483510 0.688819290 0.559306420 H11 H 0.860112240 0.662869590 0.938370070 H12 H 0.978990220 0.592913710 0.818109640 H13 H 0.781989520 0.786423670 -0.019305210 H14 H 1.132210500 0.887722060 0.817872240 H15 H 0.705456080 0.799326390 0.140744170 H16 H 1.047285750 0.898200910 0.957856820 H17 H 0.897736940 0.610446320 0.958104930 O1 O 1.134515090 0.840447880 0.643081760 O2 O 1.026099940 0.631845020 0.643255910 O3 O 0.886702780 0.768758600 0.050720910 #END data_TH1_00277 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,-y,1/2-z 3 -x,1/2+y,1/2-z 4 1/2-x,1/2-y,+z 5 -x,-y,-z 6 1/2-x,+y,1/2+z 7 +x,1/2-y,1/2+z 8 1/2+x,1/2+y,-z _cell_length_a 33.5061 _cell_length_b 12.6156 _cell_length_c 13.5285 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.875366170 0.365577890 0.974301380 C2 C 1.023438130 0.242382270 1.164253740 C3 C 0.850967450 0.655606960 1.132029250 C4 C 0.949167630 0.306763350 0.959085970 C5 C 0.984625730 0.277191100 1.007974370 C6 C 0.833487800 0.843373320 1.032416650 C7 C 0.867441640 0.469314570 1.126357750 C8 C 0.842851630 0.752605480 1.191156610 C9 C 0.986214870 0.273459960 1.111881260 C10 C 0.849904350 0.657856880 1.028044490 C11 C 1.053290880 0.222402400 0.999672090 C12 C 0.951871310 0.299701370 1.166528080 C13 C 0.845255630 0.287770650 1.018176820 C14 C 0.857643030 0.565393470 0.972721440 C15 C 0.877523930 0.359316720 1.166429820 C16 C 0.917238760 0.328585910 1.118939040 C17 C 0.793008380 0.157474010 1.017787200 C18 C 0.916043490 0.332004600 1.014553310 C19 C 0.818987530 0.225424720 0.965752980 C20 C 0.866275840 0.472655960 1.021968310 C21 C 0.766602760 0.081937330 1.177405550 C22 C 0.859878980 0.559636810 1.180232410 C23 C 0.821034470 0.217954340 1.173226300 C24 C 0.846410830 0.284326050 1.122565010 C25 C 0.793854930 0.153283330 1.121731530 C26 C 0.740662590 0.027066030 1.015680720 C27 C 0.834029550 0.846619040 1.132479240 C28 C 1.056819750 0.217216130 1.099289970 C29 C 0.739950020 0.019238450 1.115515760 N1 N 0.841127190 0.752418860 0.980814470 N2 N 1.018473410 0.251348630 0.954393920 N3 N 0.766226170 0.093747350 0.967310490 H1 H 0.874462310 0.368207210 0.893762030 H2 H 0.840381990 0.753846800 0.906405010 H3 H 0.948254820 0.309395790 0.878864100 H4 H 1.017269520 0.254078090 0.880052970 H5 H 0.954066700 0.296064710 1.246399010 H6 H 0.856746150 0.567974980 0.892496970 H7 H 0.878427580 0.356699500 1.246847530 H8 H 0.818093010 0.228067970 0.885530150 H9 H 0.860463470 0.560528400 1.260342690 H10 H 0.820944580 0.212891790 1.253214380 H11 H 0.765671460 0.096874730 0.892936040 H12 H 0.719367110 -0.034265010 1.151617470 H13 H 1.084777050 0.194043130 1.132905540 H14 H 0.827860460 0.919825740 1.171177510 H15 H 1.077754190 0.203988400 0.950226340 H16 H 0.826996480 0.912389170 0.987581890 H17 H 0.721093370 -0.018865900 0.968489940 O1 O 0.843645750 0.752268280 1.281868710 O2 O 0.766875150 0.077167670 1.268027810 O3 O 1.025426870 0.238682990 1.254788180 #END data_TH1_00278 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 27.7308 _cell_length_b 10.3553 _cell_length_c 23.4942 _cell_angle_alpha 90.0 _cell_angle_beta 46.663 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.284238860 0.847984980 0.119872000 C2 C 0.303606580 0.303638390 0.048574930 C3 C 0.403547610 0.856948440 0.175565300 C4 C 0.309526090 0.669496150 0.025282630 C5 C 0.313684950 0.536273530 0.010035460 C6 C 0.505636320 1.035754400 0.106470490 C7 C 0.315135340 0.769158860 0.189640040 C8 C 0.442657580 0.854499220 0.197527310 C9 C 0.299394790 0.444382730 0.064014910 C10 C 0.417435400 0.947235650 0.121151160 C11 C 0.336417790 0.365282230 -0.074839690 C12 C 0.280855930 0.487262170 0.133595230 C13 C 0.213576870 0.859937040 0.199919440 C14 C 0.380021160 0.948693580 0.100766500 C15 C 0.257577650 0.680102200 0.220593940 C16 C 0.276773500 0.617248330 0.148573050 C17 C 0.103438160 0.946150000 0.297082820 C18 C 0.291250860 0.708520120 0.093876750 C19 C 0.166686420 0.947954130 0.220296970 C20 C 0.329593180 0.860341930 0.134918570 C21 C 0.021811350 0.853024650 0.433316100 C22 C 0.351702450 0.767882370 0.209467860 C23 C 0.137297010 0.767127520 0.329591700 C24 C 0.199055000 0.768750340 0.254676170 C25 C 0.088335680 0.855849380 0.352173470 C26 C -0.006612910 1.034002190 0.393487470 C27 C 0.494859490 0.951567060 0.158339430 C28 C 0.323345050 0.271984960 -0.025436070 C29 C -0.024334750 0.949780090 0.449243030 N1 N 0.468488150 1.034763560 0.087882770 N2 N 0.331931120 0.493786620 -0.058396770 N3 N 0.055157670 1.033352310 0.319475930 H1 H 0.295418140 0.918360470 0.077647960 H2 H 0.478338430 1.099282220 0.048962520 H3 H 0.320659270 0.739627660 -0.016761030 H4 H 0.342137610 0.559705890 -0.096939740 H5 H 0.270183160 0.414106410 0.173945240 H6 H 0.391138880 1.018774990 0.058710820 H7 H 0.246420540 0.609832630 0.262750960 H8 H 0.177839320 1.018046320 0.178226030 H9 H 0.342257550 0.699634360 0.251151080 H10 H 0.124117820 0.698860460 0.373364750 H11 H 0.066072300 1.097881010 0.279961940 H12 H -0.073600760 0.952740160 0.507281030 H13 H 0.327340610 0.171117170 -0.040113490 H14 H 0.525110670 0.954787990 0.171818030 H15 H 0.351136410 0.343633610 -0.130062320 H16 H 0.544174520 1.108521970 0.076785740 H17 H -0.040211920 1.106538540 0.404228270 O1 O 0.431328130 0.776519100 0.244832850 O2 O 0.007687050 0.775075940 0.482204360 O3 O 0.291364420 0.222017740 0.094892520 #END data_TH1_00279 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 3/4-y,1/4+x,1/4+z 3 -x,1/2-y,+z 4 1/4+y,1/4-x,1/4+z 5 1/2+x,1/2+y,1/2+z 6 1/4-y,3/4+x,3/4+z 7 1/2-x,-y,1/2+z 8 3/4+y,3/4-x,3/4+z 9 -x,-y,-z 10 1/4+y,3/4-x,3/4-z 11 +x,1/2+y,-z 12 3/4-y,3/4+x,3/4-z 13 1/2-x,1/2-y,1/2-z 14 3/4+y,1/4-x,1/4-z 15 1/2+x,+y,1/2-z 16 1/4-y,1/4+x,1/4-z _cell_length_a 39.798 _cell_length_b 39.798 _cell_length_c 6.9052 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.175979390 -0.169024850 0.801779950 C2 C 0.082747820 -0.255480130 1.212094640 C3 C 0.268423190 -0.197182610 1.084736420 C4 C 0.128173080 -0.213139490 0.791162020 C5 C 0.105891210 -0.233812280 0.896076230 C6 C 0.325237760 -0.215305730 0.873014310 C7 C 0.210481150 -0.179149580 1.090218810 C8 C 0.299440220 -0.206596630 1.191850090 C9 C 0.106128450 -0.233789380 1.099900880 C10 C 0.267556110 -0.197348710 0.880971330 C11 C 0.061502540 -0.274813500 0.897652580 C12 C 0.128952300 -0.212816140 1.197959740 C13 C 0.168419150 -0.134419900 0.887020920 C14 C 0.238007610 -0.188370770 0.780900050 C15 C 0.176925050 -0.168519310 1.178457210 C16 C 0.150718610 -0.192623900 1.095803290 C17 C 0.155162820 -0.075555940 0.884921990 C18 C 0.150219210 -0.192884670 0.891144080 C19 C 0.161645420 -0.105623110 0.783585320 C20 C 0.209948040 -0.179419260 0.885563830 C21 C 0.148794340 -0.043363360 1.197141010 C22 C 0.239343650 -0.187918210 1.187644920 C23 C 0.162593990 -0.104757680 1.190339960 C24 C 0.168928620 -0.134125910 1.091678680 C25 C 0.155592210 -0.074920450 1.088701990 C26 C 0.141886220 -0.016612100 0.879452860 C27 C 0.327753150 -0.215668560 1.068611700 C28 C 0.060435690 -0.275986160 1.093584850 C29 C 0.141912350 -0.014283150 1.075137500 N1 N 0.296212370 -0.206478310 0.780093560 N2 N 0.083407540 -0.254484370 0.799974200 N3 N 0.148268050 -0.046153260 0.785288760 H1 H 0.175583960 -0.169237990 0.643878370 H2 H 0.295535630 -0.206579110 0.634299330 H3 H 0.127788220 -0.213344890 0.633879410 H4 H 0.083282710 -0.254461900 0.654128500 H5 H 0.128509600 -0.213380760 1.354887370 H6 H 0.237602020 -0.188579540 0.623619190 H7 H 0.177321600 -0.168308620 1.336119960 H8 H 0.161255700 -0.105843520 0.626303790 H9 H 0.240827610 -0.188043060 1.344392330 H10 H 0.162739450 -0.103435190 1.347134660 H11 H 0.147974190 -0.046665710 0.639480860 H12 H 0.136771770 0.009456700 1.145378600 H13 H 0.042814740 -0.292336200 1.166650530 H14 H 0.351070820 -0.222774400 1.137851950 H15 H 0.045125000 -0.289855880 0.807207320 H16 H 0.345996080 -0.221964340 0.779100000 H17 H 0.136828940 0.004713140 0.786445070 O1 O 0.300696840 -0.206616940 1.369464040 O2 O 0.149062940 -0.042291960 1.374788340 O3 O 0.082574560 -0.255825920 1.389842170 #END data_TH1_00280 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 6.9166 _cell_length_b 30.368 _cell_length_c 14.2568 _cell_angle_alpha 90.0 _cell_angle_beta 74.5538 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.601391440 0.127186810 0.837690020 C2 C 0.160502840 0.291806870 0.891212160 C3 C 0.442575310 0.077370730 0.584752030 C4 C 0.597665390 0.211737960 0.861875760 C5 C 0.485406050 0.251080720 0.874761440 C6 C 0.733954230 0.048200180 0.421394510 C7 C 0.357693040 0.107912560 0.747030680 C8 C 0.377000740 0.060602850 0.500149450 C9 C 0.280419720 0.250528900 0.877653440 C10 C 0.646932600 0.078595670 0.582994620 C11 C 0.470467340 0.329609420 0.897332800 C12 C 0.188645250 0.210100560 0.867483620 C13 C 0.477292480 0.098600500 0.920104070 C14 C 0.707409590 0.094556790 0.663642110 C15 C 0.222724490 0.125275010 0.842767160 C16 C 0.297976520 0.171669810 0.854897420 C17 C 0.413869450 0.050545000 1.058735980 C18 C 0.503720600 0.172682450 0.852132670 C19 C 0.549061430 0.075499320 0.986868760 C20 C 0.563403490 0.108962480 0.744324340 C21 C 0.064629530 0.023016520 1.137786660 C22 C 0.298943470 0.092321660 0.668251760 C23 C 0.139801790 0.073174540 0.993105430 C24 C 0.271532190 0.097545970 0.922908090 C25 C 0.208609260 0.049215780 1.062336950 C26 C 0.353748370 0.002431660 1.197505300 C27 C 0.540092300 0.046135370 0.418373210 C28 C 0.273027650 0.331368480 0.900773150 C29 C 0.154729750 -0.000248720 1.205010110 N1 N 0.787937330 0.063861560 0.500718990 N2 N 0.575323840 0.290917230 0.884766650 N3 N 0.481152260 0.026930100 1.126956730 H1 H 0.760129230 0.127988620 0.835557230 H2 H 0.934077680 0.064767200 0.499620240 H3 H 0.755784890 0.212522110 0.859744070 H4 H 0.722016590 0.291235240 0.882669550 H5 H 0.030639130 0.210786700 0.870019280 H6 H 0.865507420 0.095361720 0.661550300 H7 H 0.064230560 0.124475110 0.844888910 H8 H 0.707187480 0.076302670 0.984720070 H9 H 0.142858040 0.090946950 0.667319940 H10 H -0.019056750 0.071468930 0.997833500 H11 H 0.628083940 0.027928010 1.124243320 H12 H 0.057800680 -0.019917230 1.261641070 H13 H 0.194222830 0.362499110 0.910796410 H14 H 0.502182370 0.033576840 0.354531420 H15 H 0.556535120 0.358644470 0.904311010 H16 H 0.857118690 0.037606090 0.361365700 H17 H 0.423373470 -0.014614700 1.246766720 O1 O 0.199564540 0.059280330 0.500262360 O2 O -0.114872340 0.021426220 1.142120750 O3 O -0.018359430 0.292012930 0.893900120 #END data_TH1_00281 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 32.1381 _cell_length_b 12.1338 _cell_length_c 18.6307 _cell_angle_alpha 90.0 _cell_angle_beta 131.7265 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.354505010 1.236308720 0.815602280 C2 C 0.141066420 1.339140020 0.440525400 C3 C 0.317482730 1.313372100 0.994052970 C4 C 0.272294360 1.177710270 0.639568200 C5 C 0.220434080 1.205731910 0.549417020 C6 C 0.340517530 1.164712200 1.130648410 C7 C 0.318973210 1.358004340 0.869434470 C8 C 0.303626430 1.345429150 1.053087040 C9 C 0.195738450 1.308670540 0.535272970 C10 C 0.341704160 1.210413890 1.006415110 C11 C 0.142649490 1.157039370 0.385087830 C12 C 0.223533830 1.383491240 0.612464220 C13 C 0.391029690 1.332818980 0.833842340 C14 C 0.354678260 1.180884640 0.950045320 C15 C 0.309745350 1.427101640 0.791333200 C16 C 0.274150730 1.356281520 0.700502750 C17 C 0.470912580 1.422779780 0.874527070 C18 C 0.298495950 1.252635390 0.713742880 C19 C 0.442463820 1.325169660 0.860437060 C20 C 0.343291110 1.254355820 0.882577550 C21 C 0.476794770 1.630054070 0.876297680 C22 C 0.306340770 1.386686700 0.924519970 C23 C 0.394562110 1.531691480 0.834448490 C24 C 0.366736850 1.436511210 0.820669740 C25 C 0.447187280 1.526557460 0.861645160 C26 C 0.551313090 1.511162150 0.915505290 C27 C 0.317206540 1.262329740 1.122392050 C28 C 0.116648620 1.254550490 0.366702740 C29 C 0.530855610 1.613474580 0.904320780 N1 N 0.352618950 1.138435510 1.074897280 N2 N 0.192976080 1.132259530 0.473325930 N3 N 0.522709510 1.417984170 0.901302370 H1 H 0.373266710 1.156327030 0.825776740 H2 H 0.369952260 1.064810240 1.083622270 H3 H 0.290996210 1.098050040 0.649734370 H4 H 0.210721620 1.058648450 0.483609510 H5 H 0.203420520 1.462041170 0.599255220 H6 H 0.373366510 1.101225660 0.960154550 H7 H 0.291009650 1.506958740 0.781175810 H8 H 0.461141850 1.245488890 0.870571880 H9 H 0.287680260 1.465300090 0.916763880 H10 H 0.377435800 1.612829420 0.825117750 H11 H 0.539607390 1.343640170 0.910480770 H12 H 0.554498540 1.685613750 0.916097660 H13 H 0.076840350 1.271705700 0.296125200 H14 H 0.308122850 1.280685980 1.167553950 H15 H 0.125161060 1.093216810 0.331163060 H16 H 0.350897070 1.101977030 1.181709880 H17 H 0.591384010 1.497218620 0.936285120 O1 O 0.282481580 1.434798170 1.043373520 O2 O 0.456816400 1.721320620 0.865451410 O3 O 0.118844670 1.428463200 0.426766130 #END data_TH1_00282 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,1/2+z 3 1/2-x,+y,1/2+z 4 1/2+x,-y,+z _cell_length_a 17.9146 _cell_length_b 10.7729 _cell_length_c 13.5403 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.874654960 0.905517480 0.483725260 C2 C 1.134233650 0.678034630 0.664680490 C3 C 0.884940030 1.268178930 0.618111930 C4 C 0.998576010 0.784072410 0.464521590 C5 C 1.060906430 0.729857910 0.511239370 C6 C 0.877764640 1.483983000 0.504924700 C7 C 0.884899860 1.044231120 0.626704000 C8 C 0.888800680 1.390075480 0.669385520 C9 C 1.068749510 0.734880680 0.614590700 C10 C 0.877812710 1.261087790 0.514746950 C11 C 1.176504990 0.617374540 0.499193810 C12 C 1.013443680 0.794876950 0.670879400 C13 C 0.809893050 0.843249930 0.537880460 C14 C 0.874192330 1.144992880 0.466903340 C15 C 0.887840290 0.916091130 0.674868310 C16 C 0.952573170 0.847846270 0.625409320 C17 C 0.694182960 0.732894130 0.555419060 C18 C 0.945370440 0.842137190 0.521560360 C19 C 0.749432240 0.786128610 0.494537110 C20 C 0.877738150 1.038412700 0.522854450 C21 C 0.642696730 0.682125190 0.723894510 C22 C 0.888421690 1.157623190 0.673273930 C23 C 0.763043180 0.796945490 0.701043770 C24 C 0.817018960 0.848958690 0.641739160 C25 C 0.700605530 0.737933590 0.658940650 C26 C 0.578184420 0.622310940 0.571274140 C27 C 0.884610460 1.497296600 0.603978050 C28 C 1.187411810 0.618918920 0.598168960 C29 C 0.580975180 0.623932340 0.671226390 N1 N 0.874402900 1.370045360 0.460657990 N2 N 1.115431710 0.670778410 0.456037160 N3 N 0.632672080 0.674770260 0.514195060 H1 H 0.869129660 0.901089860 0.403598480 H2 H 0.869301950 1.364753220 0.386706000 H3 H 0.993051920 0.779686590 0.384711080 H4 H 1.109708290 0.667301160 0.382096800 H5 H 1.021119600 0.797163880 0.750268710 H6 H 0.868688920 1.140537480 0.387092680 H7 H 0.893360610 0.920520460 0.754873220 H8 H 0.743943050 0.781741790 0.414722410 H9 H 0.893904540 1.166235470 0.752706580 H10 H 0.766345770 0.799270800 0.780959910 H11 H 0.628189810 0.671273990 0.440105440 H12 H 0.536981310 0.581620360 0.714342600 H13 H 1.236316380 0.575842230 0.630092940 H14 H 0.887127830 1.588732610 0.636793370 H15 H 1.215382350 0.573900900 0.448623370 H16 H 0.874567410 1.562529200 0.455162770 H17 H 0.532789680 0.579526340 0.530856640 O1 O 0.895034980 1.398203120 0.759431520 O2 O 0.647272240 0.685586880 0.814304010 O3 O 1.142093640 0.681466930 0.754694510 #END data_TH1_00283 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,+y,1/2-z 4 1/2-x,1/2-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,-y,1/2+z 8 1/2+x,1/2+y,1/2-z _cell_length_a 14.0168 _cell_length_b 16.3816 _cell_length_c 21.8243 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.716348660 0.055009920 0.777584650 C2 C 0.398305860 0.095683360 0.944791310 C3 C 0.629633640 -0.166558690 0.686433400 C4 C 0.583637670 0.147125690 0.822717820 C5 C 0.506675590 0.154638830 0.863936360 C6 C 0.626084520 -0.177963670 0.559015210 C7 C 0.660390360 -0.086838130 0.777415400 C8 C 0.598989190 -0.244842180 0.658107830 C9 C 0.479342950 0.088480000 0.901151660 C10 C 0.656379850 -0.099409910 0.650050980 C11 C 0.381801650 0.236492950 0.907930510 C12 C 0.529932320 0.014518900 0.896689760 C13 C 0.796514640 0.026400110 0.819863610 C14 C 0.685333940 -0.025472530 0.677402860 C15 C 0.667246830 -0.068193850 0.845858400 C16 C 0.605063140 0.007073780 0.856484740 C17 C 0.952581680 0.025815370 0.865248440 C18 C 0.631783610 0.073986860 0.819375800 C19 C 0.886577160 0.059607860 0.823612080 C20 C 0.687075890 -0.019871950 0.740350670 C21 C 0.995972350 -0.076991500 0.946540960 C22 C 0.632154160 -0.158955370 0.750639630 C23 C 0.834400030 -0.073439500 0.897586810 C24 C 0.769887590 -0.040539880 0.856973370 C25 C 0.926975700 -0.040843800 0.902466570 C26 C 1.109313590 0.026320210 0.910077920 C27 C 0.599499730 -0.244788490 0.591326530 C28 C 0.351894590 0.175298070 0.944980370 C29 C 1.089273700 -0.037729010 0.947152730 N1 N 0.653824060 -0.107074490 0.586877410 N2 N 0.456742380 0.227341880 0.868417720 N3 N 1.043739930 0.057759410 0.870146630 H1 H 0.736928930 0.106655370 0.748962600 H2 H 0.672993030 -0.058950370 0.560933460 H3 H 0.604158710 0.198552470 0.794198430 H4 H 0.476419100 0.274599100 0.841743040 H5 H 0.507119770 -0.035255760 0.925955960 H6 H 0.705839410 0.025986420 0.648911470 H7 H 0.646692410 -0.119763050 0.874433720 H8 H 0.907055850 0.111047150 0.795092860 H9 H 0.611139920 -0.211759530 0.777359190 H10 H 0.816904750 -0.124751250 0.926867800 H11 H 1.061908710 0.105455790 0.843471040 H12 H 1.142698170 -0.061222870 0.978258980 H13 H 0.292361530 0.184436510 0.975752290 H14 H 0.577905000 -0.299986830 0.567940730 H15 H 0.348226360 0.296044010 0.907436970 H16 H 0.626918600 -0.176772890 0.509394010 H17 H 1.178207540 0.056270910 0.909889500 O1 O 0.575378320 -0.304074080 0.689039040 O2 O 0.975022690 -0.135129830 0.979373350 O3 O 0.373362820 0.038699490 0.977612910 #END data_TH1_00284 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,-y,1/2-z 3 -x,1/2+y,1/2-z 4 1/2-x,1/2-y,+z 5 -x,-y,-z 6 1/2-x,+y,1/2+z 7 +x,1/2-y,1/2+z 8 1/2+x,1/2+y,-z _cell_length_a 12.4596 _cell_length_b 33.904 _cell_length_c 13.5486 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.363355130 0.625222540 0.863590730 C2 C 0.243019170 0.480686490 1.063997230 C3 C 0.664146830 0.649299030 1.009294740 C4 C 0.301298140 0.552422490 0.853756160 C5 C 0.272555270 0.517834650 0.905142380 C6 C 0.850300300 0.665171290 0.902310980 C7 C 0.475009440 0.633695030 1.011150750 C8 C 0.765016300 0.657351180 1.064387340 C9 C 0.273181690 0.516988870 1.009003910 C10 C 0.662004960 0.649630170 0.905432370 C11 C 0.214999260 0.450141490 0.901834780 C12 C 0.302952330 0.551195830 1.061073320 C13 C 0.287291260 0.655571270 0.908896120 C14 C 0.565896000 0.641959300 0.853953020 C15 C 0.365178880 0.624427570 1.055578250 C16 C 0.331033700 0.584979500 1.011044200 C17 C 0.156803360 0.707690810 0.911000080 C18 C 0.330060540 0.585434020 0.906733440 C19 C 0.222653330 0.681406110 0.857736370 C20 C 0.473957160 0.634120730 0.906840380 C21 C 0.087889170 0.735161170 1.071847120 C22 C 0.568885760 0.641190270 1.061270980 C23 C 0.223912600 0.680830130 1.065071130 C24 C 0.288239350 0.655156460 1.013208550 C25 C 0.156985640 0.707580770 1.014883600 C26 C 0.026131970 0.759896390 0.911391110 C27 C 0.857847810 0.665307460 1.002037460 C28 C 0.213920130 0.447355380 1.001554820 C29 C 0.022499380 0.761312710 1.011240440 N1 N 0.755879540 0.657618190 0.854484150 N2 N 0.243246620 0.484123430 0.854100700 N3 N 0.090865060 0.734052210 0.861810910 H1 H 0.362595320 0.625555130 0.783110310 H2 H 0.754162280 0.657840520 0.780169580 H3 H 0.300555320 0.552766080 0.773591960 H4 H 0.242860870 0.484794430 0.779787110 H5 H 0.302631100 0.549586420 1.140979660 H6 H 0.565101100 0.642287340 0.773788770 H7 H 0.365945750 0.624094320 1.135936870 H8 H 0.221920910 0.681731570 0.777571620 H9 H 0.573197530 0.641156850 1.141181000 H10 H 0.222212820 0.681484970 1.145047380 H11 H 0.090863670 0.734080040 0.787477470 H12 H -0.029554850 0.782101400 1.048316450 H13 H 0.191191940 0.420049970 1.037146460 H14 H 0.933723760 0.671387470 1.037702980 H15 H 0.193624860 0.425702510 0.854240160 H16 H 0.918373570 0.671014820 0.854783790 H17 H -0.021849290 0.779085280 0.865142880 O1 O 0.768532740 0.657187780 1.154927580 O2 O 0.086930970 0.735529610 1.162436920 O3 O 0.243095810 0.479354380 1.154534710 #END data_TH1_00285 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 16.2787 _cell_length_b 14.8465 _cell_length_c 28.649 _cell_angle_alpha 90.0 _cell_angle_beta 125.1213 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.471064690 0.998083190 0.058531320 C2 C 0.708079140 0.832282910 0.282510180 C3 C 0.410458250 1.255434890 0.102696010 C4 C 0.632696930 0.914116890 0.136586100 C5 C 0.688108930 0.874462040 0.191261410 C6 C 0.446339310 1.416450240 0.067240240 C7 C 0.413782030 1.092782930 0.104698770 C8 C 0.387794030 1.341685760 0.119480360 C9 C 0.650326040 0.873906260 0.224792810 C10 C 0.449174910 1.254510990 0.069640080 C11 C 0.836188460 0.796468790 0.265678740 C12 C 0.556279670 0.913548790 0.203004400 C13 C 0.370600480 0.948971400 0.029616590 C14 C 0.470377900 1.172324570 0.053963090 C15 C 0.399558800 0.997951680 0.119658580 C16 C 0.502094890 0.952286150 0.149651680 C17 C 0.227133590 0.865246120 -0.043691310 C18 C 0.540896280 0.952382420 0.116414670 C19 C 0.319520360 0.907851030 -0.023035340 C20 C 0.452636530 1.092801050 0.071489070 C21 C 0.090212220 0.819945670 -0.032408680 C22 C 0.393128260 1.173062380 0.119957500 C23 C 0.241524500 0.907252850 0.042577120 C24 C 0.331702370 0.948872500 0.062804510 C25 C 0.187565340 0.864658270 -0.011070230 C26 C 0.084093740 0.781420240 -0.117653880 C27 C 0.409044630 1.422059520 0.098937230 C28 C 0.804193090 0.793658360 0.300073180 C29 C 0.041896370 0.778412960 -0.088459400 N1 N 0.466154760 1.335681580 0.052717940 N2 N 0.780692760 0.835417330 0.212822220 N3 N 0.173859260 0.823281730 -0.096472890 H1 H 0.501042020 0.998141860 0.032908230 H2 H 0.493859440 1.334861960 0.029066740 H3 H 0.662530380 0.914192430 0.111050290 H4 H 0.807584940 0.835896200 0.188757470 H5 H 0.529292510 0.912026160 0.229871620 H6 H 0.500238530 1.172350230 0.028441070 H7 H 0.369630910 0.997899290 0.145245020 H8 H 0.349397710 0.907926940 -0.048548770 H9 H 0.363279810 1.176064580 0.145368280 H10 H 0.209039960 0.905621890 0.066642430 H11 H 0.202311770 0.823785450 -0.119742390 H12 H -0.029230650 0.744772040 -0.106372640 H13 H 0.849840550 0.762355220 0.341678050 H14 H 0.394158850 1.486987770 0.109729670 H15 H 0.907349080 0.768128920 0.277986740 H16 H 0.462594010 1.475404380 0.051600470 H17 H 0.049323430 0.750956250 -0.159337280 O1 O 0.354033220 1.343904510 0.148296750 O2 O 0.054444000 0.818724600 -0.004616960 O3 O 0.676439500 0.831142790 0.312406250 #END data_TH1_00286 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 32.0675 _cell_length_b 11.1889 _cell_length_c 51.1521 _cell_angle_alpha 90.0 _cell_angle_beta 161.8295 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.147858940 1.141894950 0.472019370 C2 C 0.385662460 0.669676960 0.618521670 C3 C 0.223276760 1.261218830 0.595767020 C4 C 0.309144590 0.984483750 0.548497730 C5 C 0.364772830 0.868996910 0.583477880 C6 C 0.342866590 1.481492560 0.677074890 C7 C 0.141294870 1.116758520 0.515721390 C8 C 0.246239120 1.296621250 0.637102640 C9 C 0.327679490 0.791663460 0.581838000 C10 C 0.260779510 1.336728910 0.597355590 C11 C 0.512603960 0.718433450 0.654488870 C12 C 0.234110880 0.831169250 0.544747080 C13 C -0.001855180 1.114767300 0.383008770 C14 C 0.238509100 1.302255690 0.557937040 C15 C 0.077636500 1.000688820 0.468189970 C16 C 0.179718210 0.943855970 0.510578850 C17 C -0.229862880 1.123839820 0.232601260 C18 C 0.217821650 1.020626290 0.512634970 C19 C -0.094840380 1.157613750 0.310117560 C20 C 0.179424840 1.193429910 0.517777800 C21 C -0.411347770 1.011269540 0.148232670 C22 C 0.163103480 1.150555200 0.554225460 C23 C -0.171909910 1.005175600 0.305165430 C24 C -0.040083710 1.038049410 0.380878780 C25 C -0.269257420 1.047497210 0.229604090 C26 C -0.457568280 1.134206940 0.082016860 C27 C 0.309213580 1.413145650 0.677870030 C28 C 0.481262370 0.639720860 0.654980990 C29 C -0.502066200 1.061140880 0.074747150 N1 N 0.319980290 1.445577820 0.638288090 N2 N 0.456900740 0.829881850 0.620039430 N3 N -0.325886950 1.165357910 0.158139090 H1 H 0.177300810 1.201089740 0.473628220 H2 H 0.346732850 1.499467340 0.639345690 H3 H 0.338446420 1.043475920 0.550089290 H4 H 0.483302940 0.885367210 0.621147350 H5 H 0.207656510 0.769512990 0.544496220 H6 H 0.267819250 1.361188930 0.559523650 H7 H 0.048247700 0.941586630 0.466589790 H8 H -0.065482190 1.216581200 0.311742280 H9 H 0.135389800 1.094477150 0.554127410 H10 H -0.205454770 0.946559780 0.300731020 H11 H -0.297475400 1.219975180 0.160431420 H12 H -0.606902970 1.038153050 0.013612500 H13 H 0.527060650 0.552179350 0.682732090 H14 H 0.328637370 1.444056500 0.709110090 H15 H 0.583368340 0.697774820 0.681257330 H16 H 0.389712900 1.568281650 0.707012430 H17 H -0.523452980 1.172104790 0.028151630 O1 O 0.214284820 1.232025720 0.636431670 O2 O -0.447695730 0.944818800 0.144304390 O3 O 0.354639350 0.600942280 0.617735150 #END data_TH1_00287 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,+y,1/2-z 4 1/2-x,1/2-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,-y,1/2+z 8 1/2+x,1/2+y,1/2-z _cell_length_a 17.8803 _cell_length_b 13.4428 _cell_length_c 24.5889 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.305669400 0.474320300 0.636210710 C2 C 0.096594750 0.684713820 0.775078280 C3 C 0.509657240 0.626982840 0.678750550 C4 C 0.200227690 0.468709180 0.708361440 C5 C 0.150205270 0.522510520 0.741526780 C6 C 0.638128510 0.522858190 0.708477270 C7 C 0.380330150 0.625149870 0.650394470 C8 C 0.578001750 0.684453990 0.692898030 C9 C 0.149100790 0.627178160 0.740292150 C10 C 0.509362490 0.522316400 0.680225850 C11 C 0.052210740 0.523174510 0.808517740 C12 C 0.198698260 0.677608440 0.705443550 C13 C 0.287494270 0.515471730 0.579828160 C14 C 0.444237850 0.468577710 0.666721090 C15 C 0.304747980 0.667752860 0.633172020 C16 C 0.247560670 0.625221660 0.673047230 C17 C 0.256874060 0.509920170 0.484787490 C18 C 0.248093100 0.520124400 0.674675520 C19 C 0.272692320 0.460156090 0.533937600 C20 C 0.380787690 0.520053290 0.652037660 C21 C 0.239580150 0.667837230 0.430961100 C22 C 0.443945400 0.677475630 0.663586210 C23 C 0.271529590 0.669009740 0.530140310 C24 C 0.286983620 0.620566790 0.578145960 C25 C 0.256185640 0.614538410 0.482559050 C26 C 0.226234190 0.502631980 0.389637600 C27 C 0.642166750 0.623464100 0.707881350 C28 C 0.048290640 0.623784940 0.809283150 C29 C 0.224680490 0.602963570 0.384722300 N1 N 0.574113580 0.472832150 0.695166450 N2 N 0.101343270 0.473086920 0.775871630 N3 N 0.241760570 0.456511770 0.437896040 H1 H 0.306057880 0.393234300 0.637486490 H2 H 0.573776940 0.397938610 0.696193660 H3 H 0.200634600 0.387941160 0.709620910 H4 H 0.102232800 0.398192840 0.776691540 H5 H 0.196467620 0.758191840 0.705444340 H6 H 0.444598680 0.387809510 0.667986280 H7 H 0.304363970 0.748716450 0.631901600 H8 H 0.273088660 0.379389240 0.535221420 H9 H 0.445994960 0.758056310 0.662848010 H10 H 0.270572260 0.749443100 0.527079670 H11 H 0.242284050 0.381660140 0.439583770 H12 H 0.212219890 0.637237360 0.345972870 H13 H 0.008811250 0.661247700 0.835571570 H14 H 0.693636990 0.660876850 0.718629480 H15 H 0.016782110 0.476676060 0.833629750 H16 H 0.685201300 0.476315000 0.719495350 H17 H 0.215312750 0.453240460 0.355750450 O1 O 0.579376290 0.775728310 0.691871800 O2 O 0.238734750 0.759000580 0.428182760 O3 O 0.094792730 0.775990040 0.774599060 #END data_TH1_00288 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,1/2+z 3 1/2-x,+y,1/2+z 4 1/2+x,-y,+z _cell_length_a 22.3272 _cell_length_b 11.9853 _cell_length_c 11.2727 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.144885090 0.873471030 0.645672610 C2 C 0.062674320 0.769040050 1.120892290 C3 C 0.193969400 0.543869100 0.526576830 C4 C 0.062841330 0.888727690 0.807276070 C5 C 0.044424750 0.861629240 0.923398440 C6 C 0.152880520 0.459043560 0.311193740 C7 C 0.196983570 0.694625690 0.668642220 C8 C 0.212698790 0.429577480 0.491100190 C9 C 0.081614090 0.798123610 0.998264570 C10 C 0.156342570 0.608359020 0.453542460 C11 C -0.029730250 0.872179110 1.077720150 C12 C 0.137570780 0.761896610 0.955640710 C13 C 0.205356820 0.929210060 0.668192650 C14 C 0.138871690 0.716648080 0.488061560 C15 C 0.214455990 0.755973430 0.782276390 C16 C 0.155618230 0.788261580 0.842329430 C17 C 0.281315770 1.070343100 0.653059460 C18 C 0.117843420 0.852098860 0.768058370 C19 C 0.223780140 1.030527340 0.623618310 C20 C 0.159183780 0.758512910 0.594470680 C21 C 0.380189830 1.048775740 0.758529870 C22 C 0.213991490 0.588951940 0.634804520 C23 C 0.299320380 0.904411520 0.771053590 C24 C 0.243181430 0.865416900 0.742407980 C25 C 0.319422380 1.007642960 0.726874810 C26 C 0.356764590 1.212714230 0.636664190 C27 C 0.188942650 0.392713270 0.377231680 C28 C 0.003849420 0.811457250 1.154171010 C29 C 0.395586730 1.156605010 0.707125690 N1 N 0.136708710 0.563767410 0.347087590 N2 N -0.010623740 0.897140920 0.965580280 N3 N 0.301222400 1.171898560 0.609704960 H1 H 0.115719940 0.922721170 0.588407240 H2 H 0.109789340 0.610059300 0.294967120 H3 H 0.033803660 0.937779740 0.750205140 H4 H -0.037162720 0.942565760 0.911856830 H5 H 0.165148280 0.713149300 1.015451040 H6 H 0.109821470 0.765735250 0.431049700 H7 H 0.243574750 0.706790150 0.839452330 H8 H 0.194719930 1.079560010 0.566573560 H9 H 0.242909990 0.537196370 0.689010780 H10 H 0.329722890 0.858151700 0.827638700 H11 H 0.273881760 1.216622950 0.556901960 H12 H 0.439229150 1.191110170 0.726810600 H13 H -0.012517670 0.793088260 1.242335120 H14 H 0.200931120 0.310228680 0.346404510 H15 H -0.073524340 0.904401990 1.100858520 H16 H 0.134805820 0.433102790 0.226395700 H17 H 0.367407670 1.292904730 0.597685030 O1 O 0.245466380 0.372028680 0.553558800 O2 O 0.414085000 0.995329200 0.822724020 O3 O 0.094447910 0.713725590 1.187509170 #END data_TH1_00289 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,-z _cell_length_a 11.0118 _cell_length_b 11.5022 _cell_length_c 11.9016 _cell_angle_alpha 103.1055 _cell_angle_beta 68.2382 _cell_angle_gamma 87.8906 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.451347480 0.363951920 0.895286450 C2 C 0.006371010 0.515371170 0.788718270 C3 C 0.723086650 0.181539010 0.521090550 C4 C 0.275575380 0.533871630 0.919224430 C5 C 0.167603840 0.567207950 0.891311600 C6 C 0.981454350 0.233135890 0.425746180 C7 C 0.509448780 0.218262800 0.691790290 C8 C 0.811377290 0.115149130 0.391304540 C9 C 0.120166000 0.481278180 0.818749040 C10 C 0.768184440 0.268634280 0.594805660 C11 C 0.001684970 0.720271570 0.909412150 C12 C 0.182037810 0.361323040 0.774264170 C13 C 0.405128990 0.260408810 0.954514970 C14 C 0.683607320 0.331031840 0.717769990 C15 C 0.365571560 0.203405130 0.760963400 C16 C 0.287432730 0.328624430 0.801409810 C17 C 0.359917820 0.146565280 1.108190650 C18 C 0.334090940 0.415802710 0.874386430 C19 C 0.406222740 0.248096900 1.066571890 C20 C 0.555981430 0.305505870 0.764825640 C21 C 0.264159210 -0.048438500 1.079396430 C22 C 0.592138690 0.157447060 0.571796290 C23 C 0.313347190 0.074108720 0.922354890 C24 C 0.358509930 0.173142210 0.881584220 C25 C 0.313229950 0.059005930 1.036464840 C26 C 0.315435050 0.033983770 1.263270660 C27 C 0.944332200 0.148394690 0.349974390 C28 C -0.048745250 0.642150400 0.840206550 C29 C 0.269270470 -0.053448120 1.198857560 N1 N 0.897100030 0.292152070 0.544649500 N2 N 0.106536180 0.685193220 0.934934600 N3 N 0.359696490 0.131455360 1.220441550 H1 H 0.487308000 0.431253860 0.951589280 H2 H 0.929161130 0.354505660 0.597561720 H3 H 0.311428520 0.600881750 0.975299780 H4 H 0.140647500 0.746530210 0.986831980 H5 H 0.143182260 0.297340540 0.718650490 H6 H 0.719383540 0.398077350 0.773886180 H7 H 0.329671690 0.136207420 0.704737270 H8 H 0.442056890 0.315147200 1.122627130 H9 H 0.560440950 0.089894560 0.512659850 H10 H 0.276787080 0.005109490 0.869325870 H11 H 0.393148630 0.194217520 1.271611640 H12 H 0.234944130 -0.129482040 1.235223900 H13 H -0.131784180 0.672673450 0.821629980 H14 H 1.013379720 0.103286010 0.256335100 H15 H -0.037951550 0.814759530 0.948447150 H16 H 1.079776750 0.259021030 0.396686990 H17 H 0.319983410 0.031810330 1.352150370 O1 O 0.773902160 0.038915170 0.325538740 O2 O 0.223096550 -0.125792580 1.018187790 O3 O -0.036416220 0.441784730 0.725568800 #END data_TH1_00290 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 6.9131 _cell_length_b 30.6299 _cell_length_c 14.0708 _cell_angle_alpha 90.0 _cell_angle_beta 102.8719 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.559229480 0.373816400 0.661577230 C2 C 0.805384210 0.477440030 0.364334350 C3 C 0.964857950 0.423040880 0.917548370 C4 C 0.466246730 0.425171630 0.512122440 C5 C 0.531870290 0.449997090 0.440990140 C6 C 0.831324690 0.451735490 1.079721070 C7 C 0.892124900 0.392931050 0.754806870 C8 C 1.113044990 0.439596000 1.003281280 C9 C 0.734434830 0.451377980 0.439001680 C10 C 0.761399550 0.421771430 0.917679370 C11 C 0.456867450 0.497810690 0.302058920 C12 C 0.871055380 0.427604520 0.509109320 C13 C 0.643411430 0.328746890 0.647640200 C14 C 0.622186950 0.406001040 0.835982160 C15 C 0.934451280 0.375828930 0.659488380 C16 C 0.807277220 0.403358580 0.578590850 C17 C 0.640100720 0.251037990 0.624722480 C18 C 0.603433830 0.402248820 0.579771030 C19 C 0.539775050 0.290002350 0.636941360 C20 C 0.688234310 0.391828890 0.755887270 C21 C 0.950454880 0.210768550 0.610614850 C22 C 1.027786420 0.408332020 0.834611840 C23 C 0.944950410 0.291753760 0.634559310 C24 C 0.847278020 0.329814840 0.646497800 C25 C 0.843084770 0.251648890 0.623449340 C26 C 0.633441450 0.173200540 0.601811340 C27 C 1.028898840 0.453827730 1.084320830 C28 C 0.649355220 0.500530770 0.296095510 C29 C 0.828327150 0.171518740 0.599921310 N1 N 0.699915630 0.436269880 0.999401670 N2 N 0.397773890 0.473434400 0.371917910 N3 N 0.540246260 0.211521360 0.613781950 H1 H 0.401939090 0.372974450 0.662455400 H2 H 0.554264960 0.435331610 0.999337340 H3 H 0.309588040 0.424325120 0.513025040 H4 H 0.252906560 0.472401360 0.373480650 H5 H 1.025932740 0.429347090 0.505620190 H6 H 0.465499010 0.405156460 0.836823980 H7 H 1.091505620 0.376672570 0.658615970 H8 H 0.383105820 0.289174680 0.637825950 H9 H 1.185400620 0.409731470 0.836805060 H10 H 1.101119320 0.291123960 0.633262830 H11 H 0.395009620 0.211160510 0.614716500 H12 H 0.897815130 0.140685140 0.590338130 H13 H 0.691426770 0.520098120 0.239972460 H14 H 1.129097220 0.466233900 1.148913150 H15 H 0.338912560 0.514724050 0.252018220 H16 H 0.766097730 0.462155140 1.139182120 H17 H 0.540355270 0.144392450 0.593985560 O1 O 1.291064450 0.440975020 1.004570690 O2 O 1.127413130 0.210619430 0.609334470 O3 O 0.981372660 0.479072550 0.361406830 #END data_TH1_00291 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -y,+x,1/2+z 3 -x,-y,+z 4 +y,-x,1/2+z _cell_length_a 19.8761 _cell_length_b 19.8761 _cell_length_c 6.9127 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.356865180 0.824798380 0.232925240 C2 C 0.164224860 0.996469320 -0.158732850 C3 C 0.538465970 0.884020470 -0.063358040 C4 C 0.260227250 0.911931140 0.252775100 C5 C 0.214120710 0.952994740 0.152330230 C6 C 0.653783900 0.921251400 0.139633390 C7 C 0.422883480 0.846512710 -0.060231160 C8 C 0.599280330 0.903849020 -0.174926390 C9 C 0.212625350 0.953379310 -0.051231890 C10 C 0.538696770 0.883907340 0.140250440 C11 C 0.124279820 1.034002960 0.159344160 C12 C 0.257861320 0.912150270 -0.153557580 C13 C 0.341743420 0.755508390 0.147756570 C14 C 0.480742910 0.865002420 0.244568060 C15 C 0.355127980 0.824594050 -0.143364710 C16 C 0.302897810 0.872041920 -0.055766500 C17 C 0.316650260 0.637328090 0.149824340 C18 C 0.303870850 0.872125430 0.148679480 C19 C 0.329880170 0.697473100 0.251071660 C20 C 0.423788780 0.846613280 0.144216310 C21 C 0.301660970 0.573369910 -0.162089310 C22 C 0.479495010 0.864976350 -0.161805530 C23 C 0.327866650 0.696610970 -0.155264810 C24 C 0.340791360 0.755358570 -0.056690770 C25 C 0.315554630 0.636490810 -0.053746200 C26 C 0.291551030 0.518980360 0.155257650 C27 C 0.656918220 0.922446740 -0.056063580 C28 C 0.120221990 1.036732900 -0.036085240 C29 C 0.289767390 0.514725830 -0.040226830 N1 N 0.596804210 0.902675510 0.236732930 N2 N 0.169553890 0.993633270 0.252636640 N3 N 0.304522560 0.578084740 0.249339930 H1 H 0.357595370 0.824886500 0.390664360 H2 H 0.596857020 0.902557040 0.382423480 H3 H 0.260972790 0.912005330 0.409894180 H4 H 0.170714730 0.993281400 0.398285870 H5 H 0.255444440 0.913596790 -0.310161920 H6 H 0.481446860 0.865082820 0.401688840 H7 H 0.354402310 0.824510370 -0.300865460 H8 H 0.330615600 0.697577230 0.408190990 H9 H 0.480946430 0.865589070 -0.318553810 H10 H 0.326673590 0.694293420 -0.311899200 H11 H 0.305331890 0.578799770 0.394997930 H12 H 0.279371650 0.467216820 -0.110408250 H13 H 0.083855730 1.069189370 -0.105631060 H14 H 0.702745030 0.937387130 -0.128668350 H15 H 0.092014530 1.063531080 0.252821190 H16 H 0.696076780 0.934894000 0.230334640 H17 H 0.282842300 0.475967610 0.248158510 O1 O 0.600077490 0.904290390 -0.352477830 O2 O 0.300506690 0.571601470 -0.339556030 O3 O 0.162151180 0.997527710 -0.336177330 #END data_TH1_00292 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 14.8232 _cell_length_b 13.1255 _cell_length_c 41.2761 _cell_angle_alpha 90.0 _cell_angle_beta 24.2922 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.698534570 0.969409100 0.740128550 C2 C 1.142908330 1.133685210 0.481967320 C3 C 0.046384100 1.085140640 0.936710220 C4 C 0.947408050 0.940398900 0.608664840 C5 C 1.052954980 0.983168060 0.546935490 C6 C -0.319298670 0.957887000 1.058522660 C7 C 0.438484400 1.106657540 0.813022420 C8 C -0.173526310 1.130239810 1.002640330 C9 C 1.032352280 1.087725600 0.546747650 C10 C 0.070811600 0.980592750 0.935384110 C11 C 1.282911990 0.962071860 0.424808240 C12 C 0.904697820 1.149224870 0.609128700 C13 C 0.783347790 1.036900540 0.739792100 C14 C 0.280137640 0.938646400 0.872573150 C15 C 0.657823690 1.162883010 0.741174250 C16 C 0.801559150 1.107613280 0.669427470 C17 C 0.943941280 1.076285490 0.738848510 C18 C 0.823604570 1.002501040 0.668899250 C19 C 0.873357920 1.003662010 0.739042700 C20 C 0.460732850 1.001545510 0.812412530 C21 C 0.996755550 1.258491580 0.739209070 C22 C 0.234049420 1.147465460 0.874376740 C23 C 0.830271080 1.212804370 0.740165260 C24 C 0.761281150 1.142032800 0.740359990 C25 C 0.922907740 1.181202550 0.739406800 C26 C 1.105083150 1.113996580 0.737910670 C27 C -0.354149460 1.057701920 1.063388610 C28 C 1.269821570 1.061942700 0.421065850 C29 C 1.089562960 1.215927020 0.738420980 N1 N -0.114172160 0.919448410 0.996808290 N2 N 1.178645600 0.922831950 0.485476650 N3 N 1.035147530 1.045412410 0.738110710 H1 H 0.715592500 0.888304700 0.739691850 H2 H -0.096311770 0.844662760 0.995739450 H3 H 0.964350460 0.859615940 0.608253970 H4 H 1.193151450 0.848036750 0.485733330 H5 H 0.892071290 1.229413630 0.607261330 H6 H 0.297207760 0.857864530 0.872113120 H7 H 0.640777780 1.243863120 0.741613180 H8 H 0.890311970 0.922870250 0.738613160 H9 H 0.209724830 1.227626870 0.877141360 H10 H 0.816340710 1.294103460 0.740587720 H11 H 1.050037650 0.970302810 0.737713040 H12 H 1.146350730 1.268257660 0.738252460 H13 H 1.354217030 1.090683940 0.372284320 H14 H -0.518449880 1.085797730 1.112979680 H15 H 1.376405170 0.907644240 0.380122710 H16 H -0.451402590 0.902873290 1.103071090 H17 H 1.173540400 1.080968180 0.737321480 O1 O -0.198224190 1.221202280 1.004860550 O2 O 0.979760380 1.350308500 0.739712130 O3 O 1.126893370 1.224668510 0.480750350 #END data_TH1_00293 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,1/2+y,1/2-z 4 1/2-x,-y,1/2+z _cell_length_a 22.1438 _cell_length_b 10.7644 _cell_length_c 10.2636 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.651989070 0.855430730 0.605101590 C2 C 0.613298640 0.796539940 0.049677890 C3 C 0.663901130 1.254862930 0.627448750 C4 C 0.589593070 0.761099070 0.415987660 C5 C 0.581660270 0.749017130 0.280270530 C6 C 0.595286630 1.389936370 0.805714290 C7 C 0.692433070 1.056859710 0.535426240 C8 C 0.670306300 1.392358050 0.629767730 C9 C 0.621212160 0.808610950 0.192992210 C10 C 0.624182090 1.193538910 0.713038410 C11 C 0.525885870 0.664783660 0.099666240 C12 C 0.668911210 0.880626900 0.243025290 C13 C 0.717481140 0.813885900 0.622115400 C14 C 0.618475970 1.063111190 0.709999320 C15 C 0.725716150 0.966537120 0.445852510 C16 C 0.676721400 0.892527500 0.375455390 C17 C 0.800372550 0.699501040 0.713586760 C18 C 0.636682460 0.832187060 0.462039440 C19 C 0.738182420 0.727453460 0.710369980 C20 C 0.652383620 0.996428520 0.621916900 C21 C 0.906445900 0.730189030 0.630481900 C22 C 0.697945490 1.184165310 0.538535220 C23 C 0.818248750 0.846812020 0.538895220 C24 C 0.757566180 0.874215350 0.535621360 C25 C 0.840770720 0.758907090 0.627989480 C26 C 0.882723500 0.583980950 0.806628490 C27 C 0.632617840 1.454597850 0.726162920 C28 C 0.562272280 0.719597590 0.010521550 C29 C 0.923948930 0.637707550 0.727077900 N1 N 0.590736510 1.263361490 0.800427960 N2 N 0.534752080 0.678231910 0.230746440 N3 N 0.822668060 0.613043280 0.801168380 H1 H 0.621081200 0.808859940 0.671857820 H2 H 0.562344920 1.219289330 0.861581360 H3 H 0.558815760 0.714729840 0.482515890 H4 H 0.506503960 0.635678880 0.293374730 H5 H 0.698566270 0.925321700 0.173284280 H6 H 0.587695010 1.016683250 0.776474810 H7 H 0.756574200 1.013045410 0.379196680 H8 H 0.707384370 0.681088320 0.776856660 H9 H 0.728114600 1.234151200 0.473962440 H10 H 0.850511780 0.890918280 0.474322490 H11 H 0.793680780 0.570650050 0.862326600 H12 H 0.971157820 0.612746370 0.733780090 H13 H 0.554076190 0.707183490 -0.092541800 H14 H 0.635204280 1.554737440 0.732711380 H15 H 0.487774450 0.607295880 0.072433690 H16 H 0.566953900 1.434549720 0.877907800 H17 H 0.894872820 0.515106940 0.878967160 O1 O 0.704677400 1.447548330 0.555918880 O2 O 0.942395230 0.781009770 0.556681210 O3 O 0.647289460 0.847802280 -0.028004700 #END data_TH1_00294 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,+z 3 1/4-x,1/4+y,1/4+z 4 1/4+x,1/4-y,1/4+z 5 +x,1/2+y,1/2+z 6 -x,1/2-y,1/2+z 7 1/4-x,3/4+y,3/4+z 8 1/4+x,3/4-y,3/4+z 9 1/2+x,+y,1/2+z 10 1/2-x,-y,1/2+z 11 3/4-x,1/4+y,3/4+z 12 3/4+x,1/4-y,3/4+z 13 1/2+x,1/2+y,+z 14 1/2-x,1/2-y,+z 15 3/4-x,3/4+y,1/4+z 16 3/4+x,3/4-y,1/4+z _cell_length_a 27.515 _cell_length_b 61.0353 _cell_length_c 6.9134 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.583112860 0.687349860 0.564790800 C2 C 0.435483380 0.738174940 0.168380170 C3 C 0.711215860 0.711442460 0.274673440 C4 C 0.508415650 0.713093520 0.582226680 C5 C 0.473101400 0.725252710 0.480645320 C6 C 0.791535430 0.726471490 0.481510600 C7 C 0.630169270 0.696238620 0.273909000 C8 C 0.754148250 0.719514050 0.165172020 C9 C 0.472548160 0.725415410 0.277073940 C10 C 0.710842720 0.711334710 0.478253480 C11 C 0.403688460 0.749191300 0.485417080 C12 C 0.507788890 0.713256480 0.175891000 C13 C 0.576481680 0.664494850 0.478669910 C14 C 0.669935620 0.703640610 0.580601660 C15 C 0.582882840 0.687380470 0.188509360 C16 C 0.542284300 0.701380340 0.274792270 C17 C 0.565279400 0.625476110 0.479110250 C18 C 0.542431880 0.701355550 0.479234330 C19 C 0.571036990 0.645307070 0.581182680 C20 C 0.630267090 0.696217590 0.478350560 C21 C 0.559041570 0.604441080 0.166325270 C22 C 0.670128190 0.703753270 0.174258370 C23 C 0.570726810 0.645128300 0.174846550 C24 C 0.576353050 0.664498670 0.274226680 C25 C 0.565085030 0.625252690 0.275534250 C26 C 0.554073480 0.586401590 0.482914160 C27 C 0.794247310 0.727015680 0.285953940 C28 C 0.401132120 0.750045100 0.289913320 C29 C 0.553560710 0.585047880 0.287377010 N1 N 0.751329970 0.718912430 0.576674840 N2 N 0.438382190 0.737238250 0.579826120 N3 N 0.559724730 0.605890710 0.577807280 H1 H 0.583210550 0.687337880 0.722526410 H2 H 0.750984250 0.718820210 0.722341220 H3 H 0.508526880 0.713077650 0.739342760 H4 H 0.438847950 0.737099320 0.725484290 H5 H 0.506384530 0.713721970 0.019248000 H6 H 0.670016530 0.703625670 0.737718170 H7 H 0.582787510 0.687393910 0.031012260 H8 H 0.571139170 0.645300660 0.738298900 H9 H 0.671557840 0.704049520 0.017586810 H10 H 0.570422500 0.644404060 0.018185100 H11 H 0.559875340 0.606088860 0.723470790 H12 H 0.549025850 0.569380980 0.216543840 H13 H 0.373248320 0.759653920 0.219469930 H14 H 0.826568460 0.733093220 0.214904720 H15 H 0.378490480 0.757895320 0.578076380 H16 H 0.820949760 0.731973380 0.573619400 H17 H 0.550054620 0.572176610 0.575220220 O1 O 0.755172570 0.719745410 -0.012320870 O2 O 0.558789120 0.603903990 -0.011159790 O3 O 0.434404580 0.738531330 -0.009091410 #END data_TH1_00295 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 +z,+x,+y 3 +y,+z,+x 4 -x,-y,-z 5 -z,-x,-y 6 -y,-z,-x _cell_length_a 26.5077 _cell_length_b 26.5077 _cell_length_c 26.5077 _cell_angle_alpha 119.252 _cell_angle_beta 119.252 _cell_angle_gamma 119.252 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.000722360 0.915733010 0.303552940 C2 C 0.439408100 1.401256910 0.576834730 C3 C 0.193100600 1.232510640 0.655239060 C4 C 0.004960780 0.943534040 0.223734000 C5 C 0.116643950 1.066430900 0.295862960 C6 C -0.074400970 1.042460430 0.486941390 C7 C 0.255406690 1.216377820 0.617079560 C8 C 0.269830900 1.350936740 0.785380090 C9 C 0.320112600 1.270195700 0.499051130 C10 C -0.009875050 1.028893890 0.451444820 C11 C 0.131982830 1.103714960 0.233113930 C12 C 0.410950610 1.349970870 0.629701710 C13 C 0.110821410 0.967378700 0.400921270 C14 C -0.080997950 0.918036070 0.329433470 C15 C 0.376581570 1.291896650 0.679785900 C16 C 0.302180340 1.230249870 0.559569300 C17 C 0.151455240 0.908143540 0.419711180 C18 C 0.097961460 1.025857570 0.355172690 C19 C 0.028613710 0.835997720 0.307873730 C20 C 0.051214560 1.011995670 0.412650840 C21 C 0.486058890 1.189095810 0.742835420 C22 C 0.324557250 1.324339330 0.735938250 C23 C 0.434717440 1.241887530 0.714261330 C24 C 0.315048700 1.171738620 0.605344510 C25 C 0.355056020 1.111294260 0.623378590 C26 C 0.188781620 0.845461400 0.435171490 C27 C 0.118788720 1.238541760 0.683834630 C28 C 0.327975160 1.300630010 0.426558840 C29 C 0.385541120 1.038873550 0.631358460 N1 N -0.138885910 0.938934580 0.372450770 N2 N 0.027648510 0.988350840 0.167646380 N3 N 0.073473950 0.779976960 0.330678980 H1 H -0.156837750 0.758047990 0.145837850 H2 H -0.284059770 0.793224980 0.226593560 H3 H -0.151985280 0.786461250 0.066649420 H4 H -0.117957830 0.842514370 0.022319730 H5 H 0.567795550 1.507359860 0.785230580 H6 H -0.237927280 0.760966630 0.172329460 H7 H 0.533900810 1.449345350 0.837262860 H8 H -0.128335480 0.678939940 0.150777220 H9 H 0.479897020 1.481275800 0.893324020 H10 H 0.591977060 1.397389180 0.871267650 H11 H -0.072247920 0.634675400 0.184931520 H12 H 0.472788030 1.086067710 0.709911650 H13 H 0.406401550 1.387920980 0.473738630 H14 H 0.165181850 1.316316800 0.770418150 H15 H 0.046740220 1.026388030 0.119371820 H16 H -0.188701210 0.956504200 0.408942870 H17 H 0.111541450 0.731760270 0.349888380 O1 O 0.446260510 1.528616980 0.963391230 O2 O 0.663916820 1.365693140 0.920578130 O3 O 0.616955110 1.579271990 0.753468130 #END data_TH1_00296 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 3/4-y,1/4+x,1/4+z 3 -x,1/2-y,+z 4 1/4+y,1/4-x,1/4+z 5 1/2+x,1/2+y,1/2+z 6 1/4-y,3/4+x,3/4+z 7 1/2-x,-y,1/2+z 8 3/4+y,3/4-x,3/4+z 9 -x,-y,-z 10 1/4+y,3/4-x,3/4-z 11 +x,1/2+y,-z 12 3/4-y,3/4+x,3/4-z 13 1/2-x,1/2-y,1/2-z 14 3/4+y,1/4-x,1/4-z 15 1/2+x,+y,1/2-z 16 1/4-y,1/4+x,1/4-z _cell_length_a 40.2178 _cell_length_b 40.2178 _cell_length_c 6.909 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C -0.073000280 0.083114880 0.747377720 C2 C -0.099533450 0.208852540 0.366546560 C3 C 0.017345210 0.054962060 0.453414610 C4 C -0.086396920 0.145951710 0.772790450 C5 C -0.092742570 0.176056110 0.674933260 C6 C 0.073918060 0.035768530 0.657989850 C7 C -0.039776500 0.073507190 0.455012770 C8 C 0.047620690 0.045569590 0.342618840 C9 C -0.092870860 0.177250860 0.471332750 C10 C 0.017046420 0.054242800 0.657084110 C11 C -0.105175680 0.234508990 0.687115210 C12 C -0.086564640 0.147937550 0.366346110 C13 C -0.099010250 0.060051000 0.658266230 C14 C -0.011804110 0.063195840 0.760664240 C15 C -0.073092300 0.084659310 0.370958340 C16 C -0.080365050 0.118533680 0.461609610 C17 C -0.143352530 0.020071490 0.653655110 C18 C -0.080311350 0.117675090 0.666124160 C19 C -0.120781890 0.039979760 0.758333530 C20 C -0.039744960 0.072675080 0.659530180 C21 C -0.167363010 -0.000222790 0.338028860 C22 C -0.011595770 0.064759190 0.354158720 C23 C -0.121122500 0.041430940 0.351821060 C24 C -0.099074800 0.060876980 0.453746380 C25 C -0.143675580 0.020661640 0.449973470 C26 C -0.187751760 -0.019983240 0.652401060 C27 C 0.075862980 0.035920080 0.462278540 C28 C -0.105662440 0.237361220 0.491799490 C29 C -0.189356080 -0.020583950 0.456614890 N1 N 0.045565360 0.044591860 0.754363150 N2 N -0.098948990 0.204945050 0.777862210 N3 N -0.165573890 -0.000394730 0.749853380 H1 H -0.072960190 0.082467880 0.905171190 H2 H 0.045295760 0.044094800 0.900095760 H3 H -0.086353650 0.145296520 0.929962820 H4 H -0.098843100 0.204033130 0.923533980 H5 H -0.086835910 0.149684470 0.209785570 H6 H -0.011775690 0.062555210 0.917838910 H7 H -0.073129710 0.085306060 0.213403540 H8 H -0.120733970 0.039339490 0.915507930 H9 H -0.010561600 0.065050180 0.197384850 H10 H -0.121996760 0.041317510 0.195006610 H11 H -0.165298940 -0.000778000 0.895597410 H12 H -0.207180200 -0.036354720 0.383726210 H13 H -0.110664890 0.261104140 0.424301850 H14 H 0.098656540 0.028807580 0.390259710 H15 H -0.109674670 0.255404410 0.782504100 H16 H 0.094634130 0.028676090 0.749276770 H17 H -0.203883030 -0.034931980 0.742899860 O1 O 0.048380050 0.046044010 0.165028510 O2 O -0.168025700 -0.000065780 0.160406520 O3 O -0.099743430 0.210406760 0.189114530 #END data_TH1_00297 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 11.4909 _cell_length_b 11.2901 _cell_length_c 32.2729 _cell_angle_alpha 90.0 _cell_angle_beta 133.3274 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.555310930 0.150818060 0.654136630 C2 C 0.602916790 -0.303693750 0.582950490 C3 C 0.366615070 0.037860810 0.726005530 C4 C 0.724604600 -0.000014480 0.653865500 C5 C 0.731501120 -0.111199390 0.635733000 C6 C 0.506718050 0.108663420 0.834598840 C7 C 0.363484660 0.042166760 0.650417890 C8 C 0.295197050 -0.004445250 0.748077340 C9 C 0.597070380 -0.186252100 0.602325940 C10 C 0.501942820 0.112040460 0.758933640 C11 C 0.881275740 -0.255582290 0.633636060 C12 C 0.455279070 -0.148828780 0.587208400 C13 C 0.410747860 0.207618900 0.597751830 C14 C 0.568655720 0.151641540 0.737572060 C15 C 0.305168000 0.013746060 0.592425200 C16 C 0.448330780 -0.040344480 0.604869130 C17 C 0.262006720 0.358282280 0.525713010 C18 C 0.584189780 0.034178850 0.638398650 C19 C 0.405639650 0.318940720 0.579117960 C20 C 0.499394450 0.116639550 0.683922890 C21 C -0.026366820 0.325575300 0.435493010 C22 C 0.298530130 0.003606280 0.671335770 C23 C 0.134708660 0.171736760 0.512085360 C24 C 0.274789910 0.133193650 0.564198780 C25 C 0.125758370 0.285048450 0.491881700 C26 C 0.115282190 0.510392270 0.454129560 C27 C 0.376796640 0.037277490 0.805158410 C28 C 0.756445960 -0.331919980 0.601467550 C29 C -0.019937610 0.444444800 0.419529570 N1 N 0.568686200 0.145599420 0.812719830 N2 N 0.870884550 -0.148278960 0.650555120 N3 N 0.252837210 0.469753650 0.505722010 H1 H 0.660172340 0.208275490 0.680008020 H2 H 0.665512470 0.198682610 0.836206810 H3 H 0.829028210 0.057243080 0.679637300 H4 H 0.966930400 -0.094437000 0.674463910 H5 H 0.353916140 -0.208651360 0.561466570 H6 H 0.673105290 0.208874120 0.763326760 H7 H 0.200469560 -0.043628990 0.566596780 H8 H 0.510107970 0.376153570 0.604899990 H9 H 0.194417220 -0.053541590 0.647056970 H10 H 0.027746770 0.117512850 0.485032220 H11 H 0.350472050 0.522006890 0.530000230 H12 H -0.126894250 0.479100050 0.378952850 H13 H 0.768422410 -0.416193700 0.588762750 H14 H 0.330613210 0.009563660 0.823641370 H15 H 0.996218520 -0.274998370 0.647788490 H16 H 0.568907500 0.140548300 0.877043590 H17 H 0.122335890 0.598861910 0.442996660 O1 O 0.177258410 -0.069184410 0.720030040 O2 O -0.146471620 0.263058400 0.405374470 O3 O 0.487016690 -0.370415480 0.553816530 #END data_TH1_00298 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -y,+x,1/2+z 3 -x,-y,+z 4 +y,-x,1/2+z _cell_length_a 20.4581 _cell_length_b 20.4581 _cell_length_c 6.9144 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.169422100 0.640622220 0.204554720 C2 C 0.239724880 0.879651870 0.604617030 C3 C -0.011358900 0.595404620 0.496494520 C4 C 0.204565630 0.762128130 0.189008820 C5 C 0.221391990 0.819294020 0.291462550 C6 C -0.125247970 0.567754850 0.290866060 C7 C 0.103267640 0.623685410 0.496074820 C8 C -0.071919420 0.580215760 0.606604230 C9 C 0.222056580 0.819662740 0.495008210 C10 C -0.011118800 0.595908080 0.292943810 C11 C 0.254040720 0.932216880 0.288446160 C12 C 0.205662480 0.762094230 0.595281310 C13 C 0.217257870 0.590882260 0.288944030 C14 C 0.046594140 0.610368040 0.190015430 C15 C 0.170272020 0.640022160 0.580768820 C16 C 0.189224890 0.706255770 0.495527920 C17 C 0.298539320 0.506205890 0.285574810 C18 C 0.188753120 0.706544140 0.291121860 C19 C 0.256981180 0.549423810 0.185009890 C20 C 0.102843030 0.624022570 0.291669510 C21 C 0.343118310 0.460002370 0.596722880 C22 C 0.046893790 0.609558710 0.596292190 C23 C 0.258341300 0.548316880 0.591257400 C24 C 0.217746320 0.590528410 0.493349720 C25 C 0.299500180 0.505361280 0.489096340 C26 C 0.379917740 0.421406260 0.278838430 C27 C -0.128805690 0.566448020 0.486428860 C28 C 0.255633220 0.935863020 0.483976320 C29 C 0.383212570 0.418122130 0.474237770 N1 N -0.068520930 0.581961820 0.195130800 N2 N 0.237532750 0.876025170 0.193178530 N3 N 0.339093060 0.463872500 0.185425840 H1 H 0.169062930 0.640874800 0.046847410 H2 H -0.068237170 0.582348680 0.049484220 H3 H 0.204199800 0.762359140 0.031920650 H4 H 0.237021500 0.875651450 0.047537110 H5 H 0.206629370 0.763976590 0.751929450 H6 H 0.046259450 0.610625520 0.032926860 H7 H 0.170625610 0.639771780 0.738237780 H8 H 0.256608350 0.549684720 0.027922270 H9 H 0.045094970 0.608770160 0.752957800 H10 H 0.260227100 0.546465270 0.747835480 H11 H 0.338325170 0.464559530 0.039804170 H12 H 0.416012490 0.383990350 0.543881800 H13 H 0.268887880 0.981042230 0.555110940 H14 H -0.174419490 0.555041470 0.557938220 H15 H 0.265709680 0.973450250 0.196441930 H16 H -0.166981000 0.557661590 0.199202780 H17 H 0.409319400 0.390693870 0.185481670 O1 O -0.073128510 0.579547970 0.784082220 O2 O 0.344652550 0.458510950 0.774134780 O3 O 0.240569290 0.880964820 0.782081910 #END data_TH1_00299 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 13.3239 _cell_length_b 10.3887 _cell_length_c 21.0922 _cell_angle_alpha 90.0 _cell_angle_beta 127.8371 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.940731800 0.744761370 0.706420720 C2 C 1.090439880 0.376210500 0.571890590 C3 C 0.752052190 0.490288310 0.764682590 C4 C 1.116549710 0.647591930 0.703183970 C5 C 1.149267470 0.556653270 0.668998180 C6 C 0.811758990 0.490562410 0.916576910 C7 C 0.787033040 0.575495900 0.673128920 C8 C 0.683181120 0.399983000 0.780556680 C9 C 1.057060940 0.472498030 0.608392710 C10 C 0.845444780 0.574370870 0.824682620 C11 C 1.307460450 0.461594430 0.662624570 C12 C 0.931438710 0.480269330 0.582272340 C13 C 0.830604250 0.815983420 0.632179320 C14 C 0.910144270 0.659615850 0.808960510 C15 C 0.768526720 0.590301870 0.594492560 C16 C 0.899334450 0.568961070 0.615571080 C17 C 0.710090340 0.998049350 0.549342780 C18 C 0.992845250 0.652915630 0.676385980 C19 C 0.818183010 0.947468710 0.621889740 C20 C 0.880609840 0.659442420 0.733912560 C21 C 0.501787840 0.967827600 0.411520160 C22 C 0.723978610 0.492365280 0.688581170 C23 C 0.631569070 0.781659710 0.500570380 C24 C 0.737001220 0.732121380 0.571338700 C25 C 0.616182510 0.915602460 0.488276260 C26 C 0.590933040 1.181752790 0.467396580 C27 C 0.721018430 0.407314000 0.861591980 C28 C 1.223456440 0.377947890 0.604191990 C29 C 0.497208200 1.107871370 0.406320070 N1 N 0.872869850 0.572104150 0.899517300 N2 N 1.272821440 0.548759740 0.694594500 N3 N 0.694684600 1.129822010 0.537077100 H1 H 1.012921000 0.809505970 0.753343140 H2 H 0.939727600 0.632351930 0.942359390 H3 H 1.188427030 0.712097710 0.749925320 H4 H 1.338644820 0.609064360 0.737969450 H5 H 0.862697120 0.414133350 0.535533410 H6 H 0.982057520 0.724123330 0.855680410 H7 H 0.696449380 0.525647870 0.547645630 H8 H 0.890102240 1.011932720 0.668642180 H9 H 0.651603870 0.426455900 0.643691700 H10 H 0.557589720 0.720786660 0.452405370 H11 H 0.761995820 1.188636120 0.580853510 H12 H 0.416294800 1.151851460 0.351930800 H13 H 1.253795210 0.310112120 0.580115940 H14 H 0.674395050 0.343995910 0.876928170 H15 H 1.406632010 0.464323530 0.687355760 H16 H 0.841121050 0.497383970 0.977061090 H17 H 0.589183940 1.285916710 0.464627590 O1 O 0.601472710 0.325908390 0.729044800 O2 O 0.418840120 0.897540050 0.357564040 O3 O 1.011425770 0.301970420 0.519005170 #END data_TH1_00300 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,1/2+y,1/2-z 4 1/2-x,-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,1/2-y,1/2+z 8 1/2+x,+y,1/2-z _cell_length_a 11.2226 _cell_length_b 22.6958 _cell_length_c 20.8017 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.866506080 0.613478580 0.863881140 C2 C 1.342304350 0.668264040 0.954781760 C3 C 0.950733360 0.546940530 0.675013940 C4 C 1.028152680 0.604057290 0.952144420 C5 C 1.144427800 0.618309370 0.972579060 C6 C 0.862013630 0.439227690 0.631943470 C7 C 0.964557900 0.620322350 0.758779930 C8 C 0.983408600 0.526734010 0.609337530 C9 C 1.219520250 0.652947650 0.933737280 C10 C 0.876687290 0.512712470 0.714859930 C11 C 1.298854850 0.611469310 1.052385410 C12 C 1.176976770 0.673232670 0.874072770 C13 C 0.814377030 0.674331890 0.849950980 C14 C 0.846262740 0.532310050 0.777052190 C15 C 1.003536370 0.677566910 0.791185920 C16 C 1.063520030 0.659364240 0.854049220 C17 C 0.671698440 0.753067470 0.854630710 C18 C 0.989016150 0.624546270 0.893520380 C19 C 0.706991600 0.695611290 0.872015160 C20 C 0.890113750 0.585525070 0.798305000 C21 C 0.708680570 0.848879360 0.796682630 C22 C 0.994154790 0.601125740 0.698092070 C23 C 0.854194050 0.765246940 0.793539540 C24 C 0.888782240 0.709178570 0.810455310 C25 C 0.744959030 0.788225870 0.815330470 C26 C 0.527582980 0.831336610 0.859955860 C27 C 0.932744910 0.469981180 0.591230980 C28 C 1.375523820 0.644560570 1.017384060 C29 C 0.593789060 0.867406930 0.822340590 N1 N 0.834095150 0.459406950 0.692017210 N2 N 1.186550690 0.598398230 1.031264000 N3 N 0.564243180 0.775796840 0.875997510 H1 H 0.809065760 0.586610740 0.894353490 H2 H 0.781125190 0.434987750 0.720609400 H3 H 0.970910030 0.577294560 0.982481410 H4 H 1.132669950 0.573617150 1.058976680 H5 H 1.236971100 0.699795780 0.845297710 H6 H 0.789050870 0.505562340 0.807421920 H7 H 1.060893690 0.704390130 0.760757580 H8 H 0.649794010 0.668835960 0.902363650 H9 H 1.050944430 0.626436300 0.666244200 H10 H 0.908550820 0.793416390 0.763357050 H11 H 0.511962870 0.750562520 0.904112680 H12 H 0.562331610 0.911122590 0.810492850 H13 H 1.463817670 0.654137700 1.035413540 H14 H 0.953210650 0.452829770 0.543995080 H15 H 1.321934920 0.593490710 1.098986490 H16 H 0.823571090 0.397001520 0.619341900 H17 H 0.442031730 0.844328000 0.879455860 O1 O 1.047874030 0.555932560 0.573874940 O2 O 0.771287820 0.880214640 0.762443160 O3 O 1.409145720 0.698393140 0.921599440 #END data_TH1_00301 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,1/2+z 3 1/2-x,1/2+y,1/2+z 4 1/2+x,1/2-y,+z _cell_length_a 11.3465 _cell_length_b 17.7291 _cell_length_c 12.3608 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.763428070 0.887306380 0.602161290 C2 C 0.295362170 0.991022120 0.486424510 C3 C 0.887621730 0.816101100 0.288524990 C4 C 0.604334570 0.991973160 0.608196550 C5 C 0.489958120 1.015171010 0.578502020 C6 C 1.104207610 0.864201190 0.207474640 C7 C 0.743276560 0.817182960 0.432136780 C8 C 0.924869190 0.789296580 0.179781230 C9 C 0.416147130 0.967176880 0.518199350 C10 C 0.959601860 0.864683290 0.349716500 C11 C 0.338029070 1.109740850 0.580665360 C12 C 0.458059760 0.895539590 0.487815710 C13 C 0.738603910 0.812824660 0.659971870 C14 C 0.923405240 0.889739950 0.452751530 C15 C 0.628747400 0.797535180 0.490678770 C16 C 0.569667420 0.872804780 0.516721720 C17 C 0.749051340 0.720865660 0.802286290 C18 C 0.642892760 0.921548120 0.577293600 C19 C 0.780352170 0.792028380 0.760234520 C20 C 0.816402540 0.865959690 0.492753450 C21 C 0.642651590 0.596551200 0.786360430 C22 C 0.778751110 0.792782100 0.331590120 C23 C 0.634968180 0.694587540 0.640620570 C24 C 0.665431920 0.764019450 0.599447230 C25 C 0.676247620 0.671731850 0.742847630 C26 C 0.760737070 0.629573180 0.945787730 C27 C 1.039248570 0.817494960 0.144520620 C28 C 0.262661950 1.066372300 0.522777140 C29 C 0.691110550 0.579691380 0.892846010 N1 N 1.066693080 0.887537970 0.307121510 N2 N 0.448480340 1.085643850 0.608264540 N3 N 0.789551550 0.698216930 0.902860880 H1 H 0.819887370 0.924939630 0.648890020 H2 H 1.118056950 0.922300040 0.351046370 H3 H 0.660602250 1.029442010 0.654738720 H4 H 0.501446560 1.119894220 0.651405890 H5 H 0.399095760 0.859933550 0.441415680 H6 H 0.979613770 0.927225900 0.499325710 H7 H 0.572376490 0.759961490 0.444013210 H8 H 0.836594710 0.829525260 0.806755840 H9 H 0.725388230 0.755373790 0.282473900 H10 H 0.579095310 0.655471740 0.596887820 H11 H 0.841635290 0.733463440 0.945250480 H12 H 0.669906460 0.525808990 0.928961630 H13 H 0.175827500 1.087043610 0.502201110 H14 H 1.071350850 0.800040340 0.066029820 H15 H 0.315296750 1.165844300 0.608383490 H16 H 1.189362350 0.885722930 0.182653870 H17 H 0.797537960 0.618045930 1.024936360 O1 O 0.863350160 0.746944630 0.125169520 O2 O 0.579298430 0.552899500 0.735769310 O3 O 0.229686990 0.950006230 0.433830460 #END data_TH1_00302 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,1/2+y,1/2-z 4 1/2-x,-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,1/2-y,1/2+z 8 1/2+x,+y,1/2-z _cell_length_a 33.0035 _cell_length_b 12.5697 _cell_length_c 13.3237 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.875350500 0.357643730 0.960404560 C2 C 0.768100510 0.042743670 1.135421510 C3 C 0.988835040 0.258238540 1.090834550 C4 C 0.819694230 0.214534700 0.936930120 C5 C 0.794082710 0.138694470 0.982266240 C6 C 1.057479980 0.225438860 0.972932360 C7 C 0.918227210 0.307118440 1.102988740 C8 C 1.026946140 0.224016710 1.140853610 C9 C 0.794968850 0.122487700 1.086769410 C10 C 0.987196600 0.273914860 0.986315470 C11 C 0.742440800 0.004775120 0.966315120 C12 C 0.821818720 0.183095530 1.145613210 C13 C 0.864941040 0.458208240 1.019398110 C14 C 0.950895290 0.306388830 0.939679330 C15 C 0.877578510 0.329205170 1.153720390 C16 C 0.846838720 0.257147620 1.101494440 C17 C 0.846322930 0.640991400 1.044342840 C18 C 0.845644920 0.272644390 0.996466280 C19 C 0.855183020 0.555785490 0.979104500 C20 C 0.916993200 0.322582790 0.997959710 C21 C 0.838127180 0.715991650 1.218623270 C22 C 0.953684760 0.275426810 1.148377510 C23 C 0.857487130 0.526067320 1.187997720 C24 C 0.866145470 0.442816860 1.124439760 C25 C 0.847412980 0.626729250 1.149085510 C26 C 0.827666870 0.824291740 1.067595070 C27 C 1.061104110 0.208963160 1.072991180 C28 C 0.741785920 -0.014702680 1.066283500 C29 C 0.828171230 0.815928290 1.168936480 N1 N 1.021836820 0.256933940 0.929883230 N2 N 0.767634990 0.078914460 0.924548420 N3 N 0.836403110 0.740145960 1.006266120 H1 H 0.874417780 0.369561340 0.879366790 H2 H 1.020595810 0.268199950 0.855108980 H3 H 0.818775730 0.226428320 0.856212800 H4 H 0.767053310 0.090638250 0.849787510 H5 H 0.821773570 0.168718390 1.225833640 H6 H 0.949951960 0.318269260 0.858961950 H7 H 0.878512000 0.317299100 1.234634620 H8 H 0.854259320 0.567631430 0.898381310 H9 H 0.955940830 0.262677510 1.228648370 H10 H 0.858065650 0.517679770 1.268958390 H11 H 0.835641880 0.750171660 0.931295510 H12 H 0.821120110 0.883982500 1.215437480 H13 H 0.721502690 -0.073891350 1.097058530 H14 H 1.089722890 0.184049370 1.104795980 H15 H 0.723114780 -0.037085450 0.913798340 H16 H 1.082513570 0.214663840 0.921349470 H17 H 0.820342780 0.897859610 1.029344060 O1 O 1.028985140 0.209897150 1.231873960 O2 O 0.838926850 0.705165010 1.310162230 O3 O 0.768431610 0.027418790 1.226404740 #END data_TH1_00303 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 18.8989 _cell_length_b 19.6436 _cell_length_c 10.3414 _cell_angle_alpha 90.0 _cell_angle_beta 132.0097 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.877999480 0.883375730 0.995556270 C2 C 0.876977120 0.940953270 1.544335850 C3 C 0.644440900 0.741093200 0.690432380 C4 C 0.876583110 0.971787420 1.179601240 C5 C 0.876358690 0.983725940 1.313772390 C6 C 0.496834270 0.757436760 0.332363720 C7 C 0.792751130 0.781067430 0.962535900 C8 C 0.566221160 0.690070480 0.593445260 C9 C 0.877196700 0.928990220 1.402618720 C10 C 0.644503790 0.796558920 0.604349570 C11 C 0.875028740 1.062795640 1.489680430 C12 C 0.878254930 0.862001320 1.355713250 C13 C 0.965488640 0.837906650 1.086808270 C14 C 0.719052310 0.844630690 0.697619530 C15 C 0.879552410 0.781317890 1.157743230 C16 C 0.878471530 0.850252660 1.224790920 C17 C 1.114168830 0.800271660 1.178928180 C18 C 0.877629470 0.905677190 1.136613710 C19 C 1.038150430 0.847153510 1.087999510 C20 C 0.791954680 0.836531840 0.874506360 C21 C 1.195711370 0.695057730 1.363571090 C22 C 0.719933170 0.734196990 0.871289810 C23 C 1.040635700 0.736739730 1.263644900 C24 C 0.966381170 0.782443640 1.174958780 C25 C 1.115924680 0.744824800 1.267245570 C26 C 1.263034630 0.763487930 1.269698190 C27 C 0.492470100 0.702989270 0.407163220 C28 C 0.875798220 1.012497060 1.580198650 C29 C 1.269060630 0.709127650 1.357219980 N1 N 0.570113470 0.803212380 0.426359630 N2 N 0.875295230 1.049594010 1.360190680 N3 N 1.188354920 0.808093820 1.182685220 H1 H 0.877344050 0.926158040 0.927563030 H2 H 0.570303740 0.842938030 0.365029790 H3 H 0.875927500 1.014387110 1.111838060 H4 H 0.874691390 1.088681720 1.296438270 H5 H 0.878871600 0.820983350 1.426583140 H6 H 0.718429210 0.887253290 0.629948030 H7 H 0.880199080 0.738600430 1.225624670 H8 H 1.037472640 0.889770800 1.020250040 H9 H 0.717797620 0.690943950 0.933707980 H10 H 1.044086910 0.693533600 1.332904150 H11 H 1.186952020 0.847804030 1.119399740 H12 H 1.329064520 0.674745060 1.424803840 H13 H 0.875557040 1.024586590 1.681935510 H14 H 0.433537980 0.667673220 0.329257840 H15 H 0.874162150 1.116225930 1.514485220 H16 H 0.442724830 0.767866170 0.194212550 H17 H 1.316821970 0.774762280 1.263526880 O1 O 0.564865410 0.641373080 0.666143970 O2 O 1.198528480 0.646374980 1.441332220 O3 O 0.877665800 0.893913900 1.623307470 #END data_TH1_00304 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,+y,1/2-z 4 1/2-x,1/2-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,-y,1/2+z 8 1/2+x,1/2+y,1/2-z _cell_length_a 17.9155 _cell_length_b 13.4578 _cell_length_c 24.8388 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.804981200 0.365208780 0.637195750 C2 C 0.596560280 0.573612720 0.775640580 C3 C 1.008728040 0.516710820 0.679954330 C4 C 0.699763730 0.358690060 0.708611520 C5 C 0.649900990 0.412012320 0.741691840 C6 C 1.136858220 0.412039990 0.708892130 C7 C 0.879643500 0.515525940 0.651898880 C8 C 1.076997770 0.573787510 0.694204460 C9 C 0.648897710 0.516580760 0.740938700 C10 C 1.008334910 0.412142290 0.680945970 C11 C 0.552120440 0.411827050 0.808026740 C12 C 0.698434800 0.567397040 0.706659050 C13 C 0.786862760 0.407196290 0.581569820 C14 C 0.943282500 0.358778660 0.667348210 C15 C 0.804244360 0.558467560 0.635054310 C16 C 0.747141390 0.515478040 0.674346540 C17 C 0.756266930 0.403139750 0.487468950 C18 C 0.747573470 0.410475490 0.675487560 C19 C 0.772022610 0.352662760 0.535897300 C20 C 0.880000830 0.410523960 0.653054670 C21 C 0.739139730 0.561719170 0.434896260 C22 C 0.943188040 0.567485520 0.665180710 C23 C 0.771059340 0.561336880 0.533074020 C24 C 0.786452400 0.512197420 0.580375430 C25 C 0.755678520 0.507673160 0.485731730 C26 C 0.725649770 0.397350230 0.393252200 C27 C 1.140983920 0.512533040 0.708752140 C28 C 0.548303830 0.512317400 0.809235760 C29 C 0.724192860 0.497643990 0.388836190 N1 N 1.072916930 0.362379970 0.695502790 N2 N 0.601098720 0.362207940 0.775477200 N3 N 0.741117360 0.350526910 0.440814250 H1 H 0.805292310 0.284195590 0.638095400 H2 H 1.072510140 0.287557120 0.696184220 H3 H 0.700093520 0.277994690 0.709496450 H4 H 0.601915630 0.287385640 0.775953210 H5 H 0.696285070 0.647892010 0.707021180 H6 H 0.943566300 0.278083120 0.668238810 H7 H 0.803937600 0.639358400 0.634159440 H8 H 0.772341870 0.271968220 0.536806320 H9 H 0.945309890 0.647981740 0.664810520 H10 H 0.770179310 0.641726110 0.530404720 H11 H 0.741569230 0.275734520 0.442149580 H12 H 0.711776850 0.532485490 0.350633600 H13 H 0.508945740 0.549406050 0.835433520 H14 H 1.192392330 0.549654020 0.719550360 H15 H 0.516725040 0.365061520 0.832683180 H16 H 1.183798120 0.365304370 0.719582280 H17 H 0.714692000 0.348546000 0.359487780 O1 O 1.078455990 0.664970640 0.693597180 O2 O 0.738381680 0.652821680 0.432554420 O3 O 0.594848320 0.664794800 0.775575350 #END data_TH1_00305 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 6.9116 _cell_length_b 28.1377 _cell_length_c 14.7431 _cell_angle_alpha 90.0 _cell_angle_beta 103.6867 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.001207330 0.360212480 0.243059330 C2 C 0.275176980 0.450268670 -0.057645950 C3 C 0.388416560 0.428673960 0.479492980 C4 C -0.080463480 0.405839400 0.086038210 C5 C -0.008100830 0.427384530 0.014256590 C6 C 0.238414260 0.471436740 0.619120590 C7 C 0.329669530 0.385442440 0.333992150 C8 C 0.530586080 0.451612000 0.559006140 C9 C 0.197128070 0.427660700 0.017646260 C10 C 0.182445680 0.428395430 0.474310270 C11 C -0.072447740 0.469818210 -0.131410970 C12 C 0.329589520 0.406104870 0.093803860 C13 C 0.088356540 0.310213510 0.245310150 C14 C 0.048992010 0.406532390 0.398594180 C15 C 0.381231470 0.360245280 0.250985060 C16 C 0.259232600 0.385061670 0.163927660 C17 C 0.088224410 0.224870420 0.246094100 C18 C 0.052776520 0.385029260 0.159669060 C19 C -0.015022850 0.268254530 0.243539250 C20 C 0.123174410 0.385411630 0.329636800 C21 C 0.404289210 0.178833490 0.253110470 C22 C 0.459701540 0.406796360 0.407946620 C23 C 0.395355870 0.267826490 0.252100520 C24 C 0.294833410 0.310203310 0.249616700 C25 C 0.293826390 0.224363140 0.250384990 C26 C 0.084703640 0.139406960 0.246827760 C27 C 0.437996060 0.472957930 0.628325080 C28 C 0.122911460 0.471319560 -0.132401710 C29 C 0.282196670 0.136428320 0.250974240 N1 N 0.112734000 0.449955290 0.544822330 N2 N -0.138093490 0.448635450 -0.060766430 N3 N -0.011292990 0.182042260 0.244424200 H1 H -0.158096420 0.360200730 0.239738810 H2 H -0.034700820 0.449713240 0.540972850 H3 H -0.239129790 0.405821040 0.082759440 H4 H -0.284878070 0.448398540 -0.063046090 H5 H 0.486668020 0.406921620 0.094358270 H6 H -0.109698560 0.406512100 0.395257230 H7 H 0.540295700 0.360260490 0.254303900 H8 H -0.173698530 0.268255310 0.240237950 H9 H 0.619052320 0.407617980 0.413987030 H10 H 0.553583810 0.266228620 0.255421080 H11 H -0.158406020 0.182489070 0.241354220 H12 H 0.353866320 0.102155770 0.252800390 H13 H 0.170180220 0.488348790 -0.189301830 H14 H 0.533519970 0.490228690 0.687931490 H15 H -0.187686330 0.485253000 -0.186323600 H16 H 0.166948950 0.487093050 0.669891220 H17 H -0.008401460 0.108302850 0.245185180 O1 O 0.710675320 0.452241220 0.564776210 O2 O 0.583555260 0.177644520 0.256887480 O3 O 0.453579990 0.450893060 -0.055946760 #END data_TH1_00306 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 13.0786 _cell_length_b 23.8131 _cell_length_c 11.0067 _cell_angle_alpha 90.0 _cell_angle_beta 116.6702 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.325886200 0.304119280 0.578652090 C2 C 0.127994060 0.357687480 0.004019640 C3 C 0.401372310 0.471223550 0.747277960 C4 C 0.159873490 0.292827750 0.336168940 C5 C 0.114568420 0.306835000 0.197209770 C6 C 0.331752520 0.507345000 0.939421130 C7 C 0.409053810 0.398055330 0.599615020 C8 C 0.430384530 0.529386190 0.801077690 C9 C 0.174908240 0.342623260 0.150320940 C10 C 0.340150610 0.434937340 0.791847560 C11 C -0.036319660 0.298381610 -0.030698960 C12 C 0.281329950 0.364319010 0.244144350 C13 C 0.443592280 0.281047370 0.607504950 C14 C 0.313120460 0.379863990 0.740154110 C15 C 0.439111350 0.370361990 0.494588310 C16 C 0.325677810 0.350695450 0.379806360 C17 C 0.600138880 0.215732860 0.689742300 C18 C 0.264210280 0.314706260 0.425555670 C19 C 0.489759870 0.230933020 0.670780100 C20 C 0.347535780 0.362040770 0.645237290 C21 C 0.778825670 0.235585390 0.664198800 C22 C 0.435363940 0.451793170 0.650185450 C23 C 0.612878590 0.302111970 0.580445570 C24 C 0.505161840 0.317017300 0.561858000 C25 C 0.662358950 0.251169640 0.644764850 C26 C 0.755903400 0.149739790 0.772871900 C27 C 0.390348440 0.544328500 0.900893270 C28 C 0.017272460 0.332528230 -0.082407030 C29 C 0.820241320 0.181873320 0.732070790 N1 N 0.306810640 0.454177940 0.887402010 N2 N 0.009846270 0.285559090 0.104644700 N3 N 0.649057140 0.165629060 0.753018120 H1 H 0.278419960 0.276352670 0.613891850 H2 H 0.263013770 0.428142570 0.919150360 H3 H 0.112620000 0.265173030 0.371313820 H4 H -0.033183930 0.259962130 0.138420490 H5 H 0.325641080 0.391754010 0.204828640 H6 H 0.265841740 0.352191650 0.775225560 H7 H 0.486501060 0.398090200 0.459402840 H8 H 0.442460180 0.203286740 0.705877600 H9 H 0.482378270 0.480750210 0.617967430 H10 H 0.662980310 0.328461260 0.547004900 H11 H 0.604383800 0.140337550 0.785121220 H12 H 0.904494510 0.168144520 0.749258130 H13 H -0.021479590 0.341878730 -0.189985000 H14 H 0.408750580 0.586109280 0.943918370 H15 H -0.118583660 0.279302720 -0.093309050 H16 H 0.301329040 0.517685660 1.013420780 H17 H 0.785222740 0.109723080 0.823438720 O1 O 0.483670380 0.561664210 0.763473940 O2 O 0.834456590 0.265917740 0.625742160 O3 O 0.179276250 0.388835090 -0.038849750 #END data_TH1_00307 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 12.9795 _cell_length_b 18.6764 _cell_length_c 24.1239 _cell_angle_alpha 90.0 _cell_angle_beta 154.0371 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.648162550 0.792145820 0.773111360 C2 C 0.363386730 0.712736190 0.412835240 C3 C -0.025202640 0.853419520 0.514975670 C4 C 0.650585580 0.699566850 0.694355290 C5 C 0.577907950 0.682190110 0.604956590 C6 C -0.185238270 0.798697610 0.538238370 C7 C 0.276499460 0.858808580 0.590513640 C8 C -0.259111920 0.876907210 0.422641250 C9 C 0.441047420 0.730470100 0.507643400 C10 C 0.113461860 0.804660750 0.612257200 C11 C 0.572350630 0.598866710 0.526274130 C12 C 0.377446810 0.796494050 0.500660340 C13 C 0.771406090 0.863903210 0.823722430 C14 C 0.335022900 0.782765890 0.699303870 C15 C 0.395266610 0.882317440 0.594149370 C16 C 0.448212760 0.813543240 0.587827410 C17 C 1.080769110 0.951052980 0.980211200 C18 C 0.585622220 0.764578610 0.685089220 C19 C 0.992226430 0.882226770 0.949296680 C20 C 0.413999330 0.809816580 0.687770110 C21 C 1.037368720 1.073104730 0.915800880 C22 C 0.060300770 0.880120450 0.505643570 C23 C 0.720811140 0.980074010 0.756889100 C24 C 0.634102740 0.912924390 0.726539170 C25 C 0.945850550 1.000373950 0.884350480 C26 C 1.392808210 1.037524680 1.138520050 C27 C -0.327207780 0.845385440 0.442590000 C28 C 0.440664310 0.642837900 0.430459230 C29 C 1.272237960 1.087445780 1.051006930 N1 N 0.028847150 0.778474210 0.621199120 N2 N 0.640180220 0.617249050 0.611570470 N3 N 1.302161310 0.971183300 1.105563190 H1 H 0.754166300 0.754344720 0.848127850 H2 H 0.128361000 0.743592040 0.690881510 H3 H 0.756168470 0.661928700 0.769089960 H4 H 0.738103110 0.582783060 0.681274660 H5 H 0.271992360 0.832479120 0.424628000 H6 H 0.440671240 0.745114060 0.774041030 H7 H 0.289407120 0.920058700 0.519239980 H8 H 1.097762400 0.844563010 1.023995860 H9 H -0.050665930 0.917573290 0.429711450 H10 H 0.621350490 1.019265350 0.685331020 H11 H 1.398394140 0.935807520 1.174000340 H12 H 1.348755280 1.139471110 1.080089410 H13 H 0.389791350 0.626754500 0.364481060 H14 H -0.495647170 0.860331980 0.378487100 H15 H 0.631421990 0.546758490 0.540883340 H16 H -0.232820990 0.774734430 0.554543770 H17 H 1.567447210 1.047200800 1.239364540 O1 O -0.382659720 0.919358290 0.337146120 O2 O 0.922416800 1.116875770 0.833593940 O3 O 0.243933850 0.754099350 0.327268040 #END data_TH1_00308 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,+y,1/2-z 4 1/2-x,1/2-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,-y,1/2+z 8 1/2+x,1/2+y,1/2-z _cell_length_a 30.7726 _cell_length_b 10.7628 _cell_length_c 15.8809 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.146275010 0.890987040 0.575760520 C2 C 0.217061300 0.639892820 0.868312950 C3 C 0.114715410 1.245659730 0.686524280 C4 C 0.208517560 0.763973460 0.643878550 C5 C 0.224634740 0.703912920 0.716340370 C6 C 0.141852660 1.467846430 0.613245830 C7 C 0.112437340 1.021364750 0.684122940 C8 C 0.102649080 1.364520080 0.728141040 C9 C 0.200400290 0.702935150 0.791502030 C10 C 0.139283520 1.244532400 0.611771760 C11 C 0.281115930 0.585917990 0.783863150 C12 C 0.159764600 0.762839200 0.793432820 C13 C 0.101891710 0.829313430 0.565279910 C14 C 0.150534980 1.131272740 0.572840870 C15 C 0.100846670 0.890533370 0.713904520 C16 C 0.143983560 0.821509320 0.722772410 C17 C 0.043934220 0.724292470 0.493260880 C18 C 0.168647010 0.821793540 0.647692440 C19 C 0.085753420 0.777812300 0.492323580 C20 C 0.137119860 1.021537510 0.609066870 C21 C -0.025139650 0.667229600 0.569308190 C22 C 0.101484310 1.131996960 0.722030040 C23 C 0.036381910 0.776749940 0.641111760 C24 C 0.077190290 0.829032510 0.640313440 C25 C 0.019000040 0.723398640 0.567558010 C26 C -0.013702440 0.619150620 0.419901360 C27 C 0.118315020 1.475440810 0.685128540 C28 C 0.259471490 0.581534910 0.858065420 C29 C -0.039345840 0.615228400 0.489166500 N1 N 0.152258990 1.356536070 0.576979650 N2 N 0.264618220 0.644908580 0.714635960 N3 N 0.026741880 0.671731480 0.420970410 H1 H 0.165319380 0.891181950 0.517852360 H2 H 0.169835390 1.355510900 0.523489130 H3 H 0.227477270 0.764193020 0.586185610 H4 H 0.281904510 0.645730240 0.660790080 H5 H 0.141909340 0.760428770 0.852249860 H6 H 0.169504260 1.131421670 0.515159590 H7 H 0.081832840 0.890347010 0.771727270 H8 H 0.104730320 0.778029210 0.434651880 H9 H 0.082606380 1.136024320 0.779594090 H10 H 0.016371730 0.774584730 0.697268560 H11 H 0.044639670 0.672475410 0.367879380 H12 H -0.071200880 0.572978520 0.486305760 H13 H 0.273391720 0.534126920 0.911714940 H14 H 0.110610620 1.564924300 0.712284420 H15 H 0.312645230 0.543103450 0.775052640 H16 H 0.153767750 1.549209330 0.580405260 H17 H -0.023697810 0.581010530 0.359827820 O1 O 0.081257850 1.367450010 0.793349930 O2 O -0.047391170 0.665565570 0.633447760 O3 O 0.196428130 0.638044060 0.934450520 #END data_TH1_00309 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,+z 3 1/4-x,1/4+y,1/4+z 4 1/4+x,1/4-y,1/4+z 5 +x,1/2+y,1/2+z 6 -x,1/2-y,1/2+z 7 1/4-x,3/4+y,3/4+z 8 1/4+x,3/4-y,3/4+z 9 1/2+x,+y,1/2+z 10 1/2-x,-y,1/2+z 11 3/4-x,1/4+y,3/4+z 12 3/4+x,1/4-y,3/4+z 13 1/2+x,1/2+y,+z 14 1/2-x,1/2-y,+z 15 3/4-x,3/4+y,1/4+z 16 3/4+x,3/4-y,1/4+z _cell_length_a 59.8463 _cell_length_b 28.0651 _cell_length_c 6.9209 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.565098530 0.411622630 0.205202900 C2 C 0.649736520 0.428995220 -0.196753700 C3 C 0.538325890 0.287873630 -0.083051000 C4 C 0.608149290 0.420332400 0.219586460 C5 C 0.628389970 0.424487030 0.116685950 C6 C 0.521855310 0.210340960 0.124522270 C7 C 0.555116030 0.366134870 -0.084789580 C8 C 0.529339750 0.246406990 -0.191913990 C9 C 0.628496130 0.424630490 -0.086677870 C10 C 0.538570230 0.288259810 0.120298030 C11 C 0.668395520 0.432556880 0.118633290 C12 C 0.608088000 0.420558720 -0.186315700 C13 C 0.551410030 0.452513170 0.120259000 C14 C 0.547128310 0.327775880 0.222040290 C15 C 0.564840210 0.411790600 -0.170662880 C16 C 0.588317080 0.416498730 -0.086125580 C17 C 0.528140560 0.522218730 0.122545820 C18 C 0.588444130 0.416405410 0.118091570 C19 C 0.540042530 0.486731460 0.223566380 C20 C 0.555262470 0.366068710 0.119425770 C21 C 0.515365910 0.559982300 -0.188896730 C22 C 0.546755850 0.327536420 -0.183848640 C23 C 0.539637580 0.487291920 -0.182310890 C24 C 0.551262050 0.452627290 -0.083957780 C25 C 0.527858040 0.522739020 -0.080793950 C26 C 0.504836840 0.592015140 0.128195370 C27 C 0.521132460 0.207698740 -0.070784150 C28 C 0.669663870 0.432931480 -0.076753320 C29 C 0.503885810 0.594549230 -0.067060960 N1 N 0.530263590 0.249175260 0.219096910 N2 N 0.648500170 0.428488180 0.214344730 N3 N 0.516530900 0.557145220 0.222060670 H1 H 0.565206970 0.411550010 0.362764250 H2 H 0.530454470 0.249528150 0.364597080 H3 H 0.608249880 0.420257070 0.376529470 H4 H 0.648385030 0.428374840 0.359857150 H5 H 0.608735580 0.420778460 -0.342838880 H6 H 0.547239770 0.327719270 0.378983030 H7 H 0.564732230 0.411859270 -0.327986000 H8 H 0.540152730 0.486647070 0.380508840 H9 H 0.546330430 0.326137610 -0.340328630 H10 H 0.539089510 0.488676400 -0.338764300 H11 H 0.516755710 0.556704160 0.367553350 H12 H 0.494487640 0.622574150 -0.137073840 H13 H 0.685660580 0.436197440 -0.148249680 H14 H 0.514378810 0.176477610 -0.141365550 H15 H 0.683014120 0.435448790 0.210164460 H16 H 0.515837670 0.181947620 0.216882390 H17 H 0.496419030 0.617368600 0.221072580 O1 O 0.528986260 0.245385300 -0.369197410 O2 O 0.514910310 0.561037200 -0.366159300 O3 O 0.650178950 0.429175590 -0.374069030 #END data_TH1_00310 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 +z,+x,+y 3 +y,+z,+x 4 -x,-y,-z 5 -z,-x,-y 6 -y,-z,-x _cell_length_a 29.472 _cell_length_b 29.472 _cell_length_c 29.472 _cell_angle_alpha 119.3955 _cell_angle_beta 119.3955 _cell_angle_gamma 119.3955 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.023554710 0.356328270 0.487605750 C2 C 0.544354420 0.679970390 0.903623880 C3 C 0.297407770 0.711864750 0.691471600 C4 C 0.070011120 0.301066390 0.480327210 C5 C 0.201320940 0.385272080 0.586589290 C6 C 0.081900780 0.544250910 0.431102990 C7 C 0.307740970 0.672091170 0.746542600 C8 C 0.401402930 0.843347360 0.772054690 C9 C 0.404470610 0.589504000 0.790017470 C10 C 0.094675340 0.507158550 0.488425840 C11 C 0.255895790 0.345402850 0.591226320 C12 C 0.475100860 0.708961810 0.886309510 C13 C 0.080201210 0.439736280 0.599763990 C14 C -0.002439220 0.383875300 0.413632710 C15 C 0.398383650 0.734231110 0.863511930 C16 C 0.347160620 0.627034800 0.782834550 C17 C 0.030016370 0.434043200 0.643896650 C18 C 0.143487920 0.421723230 0.578593670 C19 C -0.046368030 0.334200340 0.519263260 C20 C 0.104092760 0.466755100 0.542322420 C21 C 0.314743280 0.745341790 0.980427910 C22 C 0.402279130 0.792190130 0.819278390 C23 C 0.358129870 0.742258410 0.925436620 C24 C 0.283838910 0.645058750 0.804017960 C25 C 0.232500960 0.638463590 0.847544270 C26 C -0.023593690 0.424969690 0.684727570 C27 C 0.276364160 0.742066590 0.624570230 C28 C 0.452724130 0.540517700 0.786867710 C29 C 0.169442480 0.621165110 0.881634320 N1 N -0.008138160 0.428535700 0.363011490 N2 N 0.132247610 0.268089120 0.492219830 N3 N -0.093261700 0.332289190 0.567659240 H1 H -0.133571310 0.197913580 0.330025970 H2 H -0.153189270 0.282024150 0.217780500 H3 H -0.086508470 0.143280950 0.323363600 H4 H -0.013166360 0.121993640 0.346653040 H5 H 0.632259660 0.865618500 1.042972100 H6 H -0.158946520 0.226074190 0.256682330 H7 H 0.555273300 0.892407330 1.020850870 H8 H -0.202871270 0.176410130 0.362294370 H9 H 0.558162070 0.950299880 0.974774220 H10 H 0.513245840 0.899497250 1.082782230 H11 H -0.238095650 0.186026930 0.421900500 H12 H 0.220017560 0.690198500 0.970296410 H13 H 0.546693000 0.597196250 0.861010690 H14 H 0.343317240 0.829611530 0.673861450 H15 H 0.185181730 0.239582720 0.502078600 H16 H -0.013317020 0.466430800 0.319411880 H17 H -0.133672240 0.330355960 0.608751550 O1 O 0.578082970 1.022171710 0.948607060 O2 O 0.490834630 0.923524650 1.158359060 O3 O 0.721980380 0.857716310 1.081042570 #END data_TH1_00311 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,1/2+y,1/2-z 4 1/2-x,-y,1/2+z _cell_length_a 13.5929 _cell_length_b 17.8746 _cell_length_c 10.4177 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.135200670 0.499993500 0.254694130 C2 C -0.121739870 0.500019670 0.699117930 C3 C 0.011167770 0.685217270 0.044275700 C4 C 0.114750990 0.499997570 0.501864560 C5 C 0.049892330 0.500010150 0.607491250 C6 C 0.128804100 0.800994160 -0.048329560 C7 C -0.003008350 0.568207780 0.158763440 C8 C -0.036566870 0.747290180 -0.027503610 C9 C -0.052623290 0.500012150 0.588475310 C10 C 0.113435150 0.684498380 0.065406440 C11 C 0.025137800 0.500062000 0.836068530 C12 C -0.089688200 0.500008940 0.462348990 C13 C 0.099759430 0.431824940 0.179300180 C14 C 0.157920370 0.625345540 0.133585650 C15 C -0.053980510 0.500005210 0.216951840 C16 C -0.026497080 0.499999770 0.359142300 C17 C 0.113397170 0.315500180 0.065360010 C18 C 0.076298260 0.499992400 0.379572950 C19 C 0.157893820 0.374642150 0.133555810 C20 C 0.099772830 0.568164100 0.179310430 C21 C -0.036618680 0.252723220 -0.027536760 C22 C -0.046298530 0.625986420 0.092193800 C23 C -0.046325230 0.374022380 0.092182110 C24 C -0.003023100 0.431793150 0.158756360 C25 C 0.011128520 0.314790110 0.044241740 C26 C 0.128747650 0.199019400 -0.048426130 C27 C 0.030968050 0.805080270 -0.071957120 C28 C -0.074106870 0.500063190 0.824457480 C29 C 0.030909300 0.194942270 -0.072040200 N1 N 0.169796790 0.742866350 0.018138170 N2 N 0.086152320 0.500031280 0.731722680 N3 N 0.169751610 0.257137340 0.018056770 H1 H 0.214504600 0.499992090 0.270515930 H2 H 0.242958290 0.742237360 0.033367730 H3 H 0.193748520 0.499998510 0.517581510 H4 H 0.159530370 0.500034140 0.745104740 H5 H -0.168955330 0.500018790 0.450942370 H6 H 0.236910210 0.625320650 0.149368770 H7 H -0.133164600 0.500012730 0.201154640 H8 H 0.236885260 0.374660290 0.149324750 H9 H -0.124806840 0.628186380 0.074313440 H10 H -0.124834990 0.371833020 0.074309230 H11 H 0.242914250 0.257760100 0.033278150 H12 H 0.000687860 0.148227890 -0.124946120 H13 H -0.120414660 0.500091220 0.908882190 H14 H 0.000754400 0.851809370 -0.124832120 H15 H 0.061843840 0.500083890 0.928356210 H16 H 0.180108290 0.843381940 -0.080583520 H17 H 0.180046150 0.156636810 -0.080714460 O1 O -0.125613160 0.748943160 -0.046892580 O2 O -0.125658770 0.251097980 -0.046980090 O3 O -0.211349000 0.500045790 0.684531180 #END data_TH1_00312 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,1/2+y,1/2-z 4 1/2-x,-y,1/2+z _cell_length_a 6.9056 _cell_length_b 30.2558 _cell_length_c 14.1441 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.296881690 0.123790370 0.838646460 C2 C -0.088996150 -0.044483450 0.893961860 C3 C 0.017141040 0.200505390 1.056444390 C4 C 0.319775820 0.039131410 0.863319130 C5 C 0.220710650 -0.001138360 0.876662160 C6 C 0.230677570 0.249592670 1.186618680 C7 C 0.009720630 0.151499750 0.921685970 C8 C -0.088890360 0.226189640 1.129618980 C9 C 0.017058540 -0.002215030 0.879933810 C10 C 0.220792360 0.200794480 1.052490360 C11 C 0.230552890 -0.079851130 0.899829070 C12 C -0.086755030 0.037521080 0.869700280 C13 C 0.203872270 0.141069770 0.747889550 C14 C 0.319832160 0.176320450 0.982786540 C15 C -0.079605890 0.122695990 0.844440330 C16 C 0.009688560 0.076855240 0.856675870 C17 C 0.192637370 0.171009190 0.590748360 C18 C 0.214240850 0.077475850 0.853519000 C19 C 0.300702150 0.156083210 0.669071680 C20 C 0.214272160 0.152077240 0.918495490 C21 C -0.126620850 0.186258690 0.510750680 C22 C -0.086698420 0.175408350 0.989764910 C23 C -0.105920010 0.155063210 0.674474340 C24 C -0.000686800 0.140485010 0.750985940 C25 C -0.011121990 0.170600430 0.592915530 C26 C 0.184751570 0.201009100 0.433341620 C27 C 0.035245460 0.250738760 1.194327320 C28 C 0.035119220 -0.083180950 0.903645920 C29 C -0.011302540 0.201491260 0.430836750 N1 N 0.322588060 0.225522630 1.118207090 N2 N 0.322484770 -0.040294120 0.886776740 N3 N 0.285530540 0.186322100 0.510393040 H1 H 0.454703990 0.124249280 0.836222110 H2 H 0.468298900 0.225682220 1.115245680 H3 H 0.476977490 0.039603450 0.860902890 H4 H 0.468196060 -0.039446040 0.884418420 H5 H -0.243387860 0.035579910 0.872555850 H6 H 0.477033710 0.176767580 0.980344700 H7 H -0.237189060 0.122238030 0.846868730 H8 H 0.457906470 0.156538710 0.666682240 H9 H -0.243331330 0.175877660 0.994703910 H10 H -0.262887700 0.155175430 0.673921590 H11 H 0.431336720 0.186585630 0.508997120 H12 H -0.086864000 0.213317000 0.368818990 H13 H -0.033329650 -0.114962710 0.914058570 H14 H -0.033184800 0.270100600 1.249240990 H15 H 0.325107340 -0.108225840 0.906865670 H16 H 0.325248300 0.267609550 1.234026690 H17 H 0.272854100 0.212191550 0.374670720 O1 O -0.266386170 0.226353980 1.134252260 O2 O -0.304367780 0.186177050 0.511276280 O3 O -0.266491980 -0.046107370 0.897046860 #END data_TH1_00313 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 6.9164 _cell_length_b 27.094 _cell_length_c 25.4627 _cell_angle_alpha 90.0 _cell_angle_beta 35.4247 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.166527550 0.354956730 0.250159790 C2 C -1.134034450 0.448044460 0.549663480 C3 C 0.547647460 0.424656470 0.025796560 C4 C -0.274437660 0.402758620 0.401971540 C5 C -0.592275150 0.425009240 0.473608260 C6 C 1.173916610 0.469328220 -0.114463510 C7 C 0.122886400 0.380104750 0.167548850 C8 C 0.663158140 0.447973320 -0.049412280 C9 C -0.798377170 0.424702310 0.474479450 C10 C 0.748523050 0.424965210 0.026667290 C11 C -1.013457450 0.469431910 0.614675620 C12 C -0.682899350 0.401846850 0.402741590 C13 C 0.082779150 0.302782760 0.250163920 C14 C 0.636487360 0.402735160 0.098324170 C15 C -0.209573530 0.353889430 0.250161130 C16 C -0.372756910 0.380113670 0.332766140 C17 C 0.087337130 0.214158620 0.250124090 C18 C -0.168273500 0.380678290 0.332719270 C19 C 0.187262390 0.259510050 0.250145480 C20 C 0.327086740 0.380671260 0.167595990 C21 C -0.223075400 0.165435570 0.250103720 C22 C 0.232651060 0.401818040 0.097552690 C23 C -0.218861950 0.257876250 0.250148470 C24 C -0.121564590 0.302173780 0.250164580 C25 C -0.116121670 0.213035970 0.250126470 C26 C 0.095319710 0.125419270 0.250065270 C27 C 0.993271370 0.470323480 -0.119416610 C28 C -1.223816230 0.470430810 0.619627120 C29 C -0.099979240 0.121753740 0.250064580 N1 N 1.058390600 0.447470390 -0.044040390 N2 N -0.706557910 0.447539630 0.544287380 N3 N 0.188085100 0.169972110 0.250093050 H1 H 0.324193100 0.355406210 0.250157370 H2 H 1.201710690 0.447647240 -0.043279860 H3 H -0.117307380 0.403199360 0.401941270 H4 H -0.558662720 0.447718080 0.543522800 H5 H -0.847499620 0.402243010 0.405402260 H6 H 0.793448220 0.403174000 0.098350450 H7 H -0.366990990 0.353444250 0.250160270 H8 H 0.344326600 0.259970740 0.250136950 H9 H 0.084039480 0.402206190 0.094883790 H10 H -0.375353620 0.255758370 0.250142640 H11 H 0.333663720 0.170862450 0.250090390 H12 H -0.169079050 0.085955680 0.250033710 H13 H -1.465066260 0.488046350 0.676206510 H14 H 1.091572650 0.487912870 -0.176022890 H15 H -1.075814540 0.485856320 0.665999080 H16 H 1.419566000 0.485731400 -0.165810940 H17 H 0.189118890 0.093389010 0.250038120 O1 O 0.491669300 0.448102410 -0.051390670 O2 O -0.400337310 0.163681320 0.250077180 O3 O -1.317387570 0.448178200 0.551639910 #END data_TH1_00314 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 12.6072 _cell_length_b 17.23 _cell_length_c 11.6447 _cell_angle_alpha 90.0 _cell_angle_beta 92.23 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.301849130 0.121958720 0.296320360 C2 C 0.105427550 0.420541990 0.200290730 C3 C 0.608165720 0.197950810 0.430784820 C4 C 0.142648530 0.215171980 0.317565150 C5 C 0.097515310 0.288394400 0.292438070 C6 C 0.693635570 0.142113780 0.639146880 C7 C 0.464904490 0.198943310 0.286904640 C8 C 0.714192180 0.226672750 0.471913630 C9 C 0.152226950 0.343143880 0.227336620 C10 C 0.551684140 0.143766860 0.495099100 C11 C -0.047296580 0.378090210 0.308583770 C12 C 0.252840480 0.323835080 0.187530420 C13 C 0.325793920 0.092114940 0.176543620 C14 C 0.451206410 0.116919980 0.455262540 C15 C 0.404614920 0.222126800 0.175831740 C16 C 0.297015630 0.252399450 0.211975130 C17 C 0.326445000 0.001923840 0.019353190 C18 C 0.241227640 0.197945390 0.277433160 C19 C 0.298174400 0.020550530 0.132032770 C20 C 0.409021240 0.144521850 0.352323090 C21 C 0.412285630 0.036571160 -0.165723510 C22 C 0.562964680 0.225078800 0.325917790 C23 C 0.409150790 0.128230770 0.001065200 C24 C 0.381629470 0.146509210 0.111027460 C25 C 0.382046210 0.055563320 -0.046802390 C26 C 0.326197730 -0.089295600 -0.136973040 C27 C 0.752057700 0.194137370 0.581535220 C28 C 0.001060760 0.433321610 0.246485670 C29 C 0.379627710 -0.040404330 -0.205108350 N1 N 0.596368520 0.117177360 0.598268730 N2 N -0.001474470 0.307567590 0.331518140 N3 N 0.299887830 -0.069546520 -0.027976950 H1 H 0.258772040 0.079970170 0.346833230 H2 H 0.555815460 0.078407350 0.644146310 H3 H 0.099768940 0.173332210 0.367879910 H4 H -0.040477760 0.268305850 0.378090340 H5 H 0.292914890 0.367252700 0.137652990 H6 H 0.408269330 0.075096560 0.505548330 H7 H 0.447630180 0.264054460 0.125403190 H8 H 0.255272540 -0.021261960 0.182373070 H9 H 0.608454910 0.266764220 0.278443730 H10 H 0.451956670 0.168232150 -0.052067520 H11 H 0.260104100 -0.107838690 0.019513960 H12 H 0.399298030 -0.057732020 -0.290976390 H13 H -0.037258850 0.488562450 0.229798690 H14 H 0.828754330 0.212736740 0.616144500 H15 H -0.124814670 0.386524050 0.343580300 H16 H 0.720449110 0.117312900 0.720678460 H17 H 0.301281650 -0.146691800 -0.164736450 O1 O 0.764669960 0.273922020 0.417102920 O2 O 0.460796260 0.082538700 -0.224764160 O3 O 0.151886480 0.469075310 0.143694400 #END data_TH1_00315 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 +z,+x,+y 3 +y,+z,+x 4 -x,-y,-z 5 -z,-x,-y 6 -y,-z,-x _cell_length_a 26.5606 _cell_length_b 26.5606 _cell_length_c 26.5606 _cell_angle_alpha 119.2561 _cell_angle_beta 119.2561 _cell_angle_gamma 119.2561 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.770925170 0.858010000 0.159219460 C2 C 0.464277130 0.502724370 -0.360628660 C3 C 0.522458350 0.483249340 -0.056028290 C4 C 0.833054820 0.897062820 0.114118730 C5 C 0.752971720 0.805292320 -0.016988530 C6 C 0.753902980 0.638543350 0.197668570 C7 C 0.496061520 0.535310120 -0.104122080 C8 C 0.426954250 0.345335940 -0.140432860 C9 C 0.550403730 0.601127180 -0.220947170 C10 C 0.725135390 0.687870840 0.147289210 C11 C 0.799343630 0.830097400 -0.070333520 C12 C 0.428440550 0.489402310 -0.292591510 C13 C 0.645839790 0.790636890 0.079531540 C14 C 0.814147930 0.817285400 0.225726610 C15 C 0.396028680 0.480400330 -0.217115730 C16 C 0.506345100 0.578718210 -0.164849390 C17 C 0.579236480 0.823581400 0.090989030 C18 C 0.710020500 0.783875640 0.039640970 C19 C 0.715021080 0.909488420 0.187473800 C20 C 0.699743210 0.740490540 0.100332490 C21 C 0.231416590 0.527235750 -0.215894140 C22 C 0.409434390 0.409222480 -0.180415730 C23 C 0.309816560 0.501894960 -0.218861210 C24 C 0.442127020 0.585482660 -0.124937250 C25 C 0.375997450 0.619487270 -0.112548980 C26 C 0.515888930 0.859942260 0.105833120 C27 C 0.559956740 0.440452780 0.003738860 C28 C 0.606016180 0.634607930 -0.267904210 C29 C 0.318718180 0.664855800 -0.089345270 N1 N 0.835984810 0.760287010 0.269332350 N2 N 0.872638280 0.914852640 0.053087840 N3 N 0.643932330 0.938931780 0.195231800 H1 H 0.928081680 1.016301150 0.316978040 H2 H 0.980979590 0.906750160 0.414765090 H3 H 0.989587210 1.054727630 0.271268940 H4 H 1.017539350 1.060914430 0.199080880 H5 H 0.273161200 0.332582730 -0.450353190 H6 H 0.970682550 0.974965920 0.382856410 H7 H 0.239112370 0.322346370 -0.374635000 H8 H 0.871569940 1.067151690 0.344613580 H9 H 0.253817390 0.251005390 -0.336217580 H10 H 0.152465450 0.345292830 -0.375334900 H11 H 0.789420510 1.084933830 0.340857670 H12 H 0.221216850 0.606823650 -0.155757810 H13 H 0.552526920 0.571942670 -0.361667810 H14 H 0.499406580 0.348056500 -0.048420430 H15 H 0.906806810 0.930364620 0.001193920 H16 H 0.854962160 0.711839640 0.306934090 H17 H 0.583426700 0.964413820 0.202171190 O1 O 0.250480550 0.166475120 -0.317291640 O2 O 0.053637060 0.349576070 -0.393239160 O3 O 0.288053120 0.324901140 -0.538941470 #END data_TH1_00316 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 13.6581 _cell_length_b 19.0291 _cell_length_c 13.521 _cell_angle_alpha 90.0 _cell_angle_beta 127.3387 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.893778870 0.687769910 0.173025490 C2 C 0.455391610 0.850818450 -0.181337590 C3 C 0.944134520 0.584966660 -0.077586770 C4 C 0.781162700 0.807743640 0.104820960 C5 C 0.672912040 0.845589680 0.016603550 C6 C 1.170442610 0.587060210 -0.036190890 C7 C 0.819945950 0.618458480 -0.013168380 C8 C 0.954864260 0.548401080 -0.167825970 C9 C 0.570048220 0.811458020 -0.087696160 C10 C 1.045545890 0.619978890 0.026670870 C11 C 0.562534030 0.955149220 -0.052661270 C12 C 0.576618110 0.738873760 -0.102881570 C13 C 0.844448140 0.628996280 0.208782820 C14 C 1.034327280 0.654471310 0.111650670 C15 C 0.704932360 0.623446190 -0.018954440 C16 C 0.682195900 0.701851920 -0.016879080 C17 C 0.834282460 0.553867820 0.345021980 C18 C 0.784837190 0.736764230 0.087452480 C19 C 0.890790030 0.609555040 0.327942520 C20 C 0.922508590 0.653419660 0.091157630 C21 C 0.671696980 0.459807120 0.258852430 C22 C 0.831067640 0.584819000 -0.096008820 C23 C 0.686801900 0.539686130 0.121367140 C24 C 0.741839680 0.594022860 0.104519910 C25 C 0.732047110 0.518605680 0.241993590 C26 C 0.825806060 0.479198980 0.483169170 C27 C 1.076623250 0.552449760 -0.138218710 C28 C 0.460457030 0.925540750 -0.154916320 C29 C 0.727306100 0.443132970 0.388179870 N1 N 1.156696700 0.620036030 0.044552140 N2 N 0.666185340 0.917027330 0.031284250 N3 N 0.878613690 0.533001930 0.463621010 H1 H 0.972944360 0.714734950 0.253499530 H2 H 1.229138770 0.645120030 0.119215130 H3 H 0.860039720 0.834582830 0.184990340 H4 H 0.739899140 0.941342930 0.105978880 H5 H 0.495876580 0.714149480 -0.184157990 H6 H 1.113157000 0.681337470 0.191821760 H7 H 0.625889740 0.596523340 -0.099312280 H8 H 0.969651270 0.636422130 0.408080820 H9 H 0.754768690 0.557398070 -0.177153760 H10 H 0.607985890 0.511482600 0.044006520 H11 H 0.951776560 0.558306220 0.537206690 H12 H 0.687597400 0.400810510 0.406672340 H13 H 0.379872840 0.957116820 -0.219619710 H14 H 1.090404990 0.526878230 -0.200349600 H15 H 0.568008460 1.010556400 -0.031479070 H16 H 1.261516340 0.590630680 -0.012679510 H17 H 0.868357960 0.467570430 0.579823380 O1 O 0.867514590 0.517599010 -0.259304410 O2 O 0.582497210 0.428392010 0.170219330 O3 O 0.364745210 0.822016370 -0.272911590 #END data_TH1_00317 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 +x,-y,1/2+z _cell_length_a 6.9187 _cell_length_b 14.1787 _cell_length_c 14.7362 _cell_angle_alpha 90.0 _cell_angle_beta 103.3577 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.762947860 0.280241420 0.749044440 C2 C 0.214356820 0.097249990 0.442389800 C3 C 0.590651420 0.146463440 0.981217910 C4 C 0.702957760 0.187946090 0.593367700 C5 C 0.564986220 0.144154330 0.520028080 C6 C 0.870630020 0.063646790 1.125933250 C7 C 0.515691750 0.230587370 0.834733770 C8 C 0.520660730 0.101617970 1.059058130 C9 C 0.361240080 0.143206220 0.519358820 C10 C 0.793506280 0.147395790 0.980094120 C11 C 0.497827680 0.058297850 0.375382320 C12 C 0.296767370 0.186632140 0.593025310 C13 C 0.675818980 0.379297340 0.748469850 C14 C 0.858212180 0.190135990 0.905932200 C15 C 0.387163900 0.279455760 0.749457180 C16 C 0.431215400 0.229403170 0.664664540 C17 C 0.674368110 0.548658460 0.747375240 C18 C 0.635410670 0.229859540 0.664487600 C19 C 0.777266110 0.462759720 0.747818050 C20 C 0.719838010 0.231039450 0.834460090 C21 C 0.360976160 0.639418150 0.747127730 C22 C 0.452810520 0.188843140 0.907176530 C23 C 0.371456010 0.462831010 0.748255990 C24 C 0.471645440 0.378926090 0.748693780 C25 C 0.471048630 0.549275300 0.747589840 C26 C 0.676283450 0.718265140 0.746294850 C27 C 0.677924680 0.060311790 1.131266850 C28 C 0.300058090 0.054885940 0.370520470 C29 C 0.480938430 0.723801700 0.746470920 N1 N 0.928807380 0.105630510 1.053054240 N2 N 0.627999540 0.101342120 0.447449540 N3 N 0.771991590 0.633838530 0.746729030 H1 H 0.920475940 0.280566790 0.748873390 H2 H 1.073882900 0.106380850 1.052108060 H3 H 0.859881350 0.188283730 0.593225890 H4 H 0.773854830 0.102100150 0.448073260 H5 H 0.138975260 0.184680090 0.590469660 H6 H 1.015106960 0.190476830 0.905732150 H7 H 0.229875780 0.279123980 0.749631400 H8 H 0.934179060 0.463059110 0.747654100 H9 H 0.297743190 0.186944030 0.910106860 H10 H 0.214968890 0.465702010 0.748412960 H11 H 0.917473910 0.633230820 0.746577580 H12 H 0.409447340 0.791678880 0.746124720 H13 H 0.200860720 0.020292380 0.312585530 H14 H 0.636598510 0.026567820 1.189841230 H15 H 0.564196850 0.027242460 0.322656940 H16 H 0.989493340 0.033357270 1.178893700 H17 H 0.767784940 0.780167050 0.745807610 O1 O 0.344438580 0.100052680 1.061298030 O2 O 0.183712800 0.641438050 0.747334370 O3 O 0.036112840 0.095647880 0.440558810 #END data_TH1_00318 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 11.4615 _cell_length_b 17.6523 _cell_length_c 25.7692 _cell_angle_alpha 90.0 _cell_angle_beta 74.5415 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.297890740 0.542143620 0.695851310 C2 C 0.109932650 0.277937290 0.824910850 C3 C -0.018221600 0.606211780 0.645386710 C4 C 0.264153170 0.468905450 0.785728600 C5 C 0.217280360 0.403832070 0.815843450 C6 C -0.106447600 0.754141700 0.657323170 C7 C 0.129620280 0.514586300 0.656657250 C8 C -0.127611970 0.624281010 0.627088210 C9 C 0.159704190 0.346812530 0.793541500 C10 C 0.040041790 0.662224410 0.668265060 C11 C 0.182634760 0.332608490 0.898108190 C12 C 0.149464120 0.355591930 0.740656430 C13 C 0.380905300 0.507429210 0.644992910 C14 C 0.143725670 0.644456030 0.685470380 C15 C 0.191863870 0.437577530 0.653701380 C16 C 0.195153650 0.419066580 0.711205500 C17 C 0.564101850 0.489177410 0.574693870 C18 C 0.252773720 0.475903240 0.734079170 C19 C 0.499780040 0.526884210 0.621897110 C20 C 0.187273440 0.571368730 0.679563340 C21 C 0.574780740 0.392339030 0.501685850 C22 C 0.028436220 0.532032830 0.639885170 C23 C 0.386279350 0.413865290 0.575999100 C24 C 0.323358300 0.450609790 0.622068670 C25 C 0.507866140 0.432490860 0.551457730 C26 C 0.748496390 0.471845450 0.504666350 C27 C -0.166710490 0.702990970 0.635015120 C28 C 0.126294100 0.275732080 0.879072720 C29 C 0.699824990 0.416862000 0.480293510 N1 N -0.006086650 0.735173600 0.673628770 N2 N 0.227197680 0.395043680 0.867901850 N3 N 0.683761870 0.507391920 0.550449860 H1 H 0.342331740 0.585978820 0.713521420 H2 H 0.035747540 0.775163130 0.690009130 H3 H 0.308423020 0.512583150 0.803314590 H4 H 0.268423450 0.435915280 0.883780010 H5 H 0.104641030 0.310694440 0.724653350 H6 H 0.188021900 0.688100700 0.703073560 H7 H 0.147481300 0.393811270 0.636059770 H8 H 0.544017340 0.570553490 0.639506100 H9 H -0.018484920 0.490214990 0.622116340 H10 H 0.345590760 0.369986440 0.557120100 H11 H 0.723819650 0.547971130 0.567144650 H12 H 0.753392580 0.389806560 0.444097980 H13 H 0.092002120 0.227059000 0.903965150 H14 H -0.245856290 0.719751380 0.622522100 H15 H 0.195640540 0.331963480 0.938226620 H16 H -0.134134240 0.812851750 0.663531080 H17 H 0.841206490 0.490808890 0.489369600 O1 O -0.179713990 0.576235340 0.607055830 O2 O 0.527343100 0.342773210 0.480802860 O3 O 0.059390160 0.227606120 0.806187730 #END data_TH1_00319 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,+z 3 1/4-x,1/4+y,1/4+z 4 1/4+x,1/4-y,1/4+z 5 +x,1/2+y,1/2+z 6 -x,1/2-y,1/2+z 7 1/4-x,3/4+y,3/4+z 8 1/4+x,3/4-y,3/4+z 9 1/2+x,+y,1/2+z 10 1/2-x,-y,1/2+z 11 3/4-x,1/4+y,3/4+z 12 3/4+x,1/4-y,3/4+z 13 1/2+x,1/2+y,+z 14 1/2-x,1/2-y,+z 15 3/4-x,3/4+y,1/4+z 16 3/4+x,3/4-y,1/4+z _cell_length_a 31.6068 _cell_length_b 17.343 _cell_length_c 19.4273 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.261102690 0.476118250 0.589337410 C2 C 0.343417420 0.768977650 0.642533840 C3 C 0.140536980 0.518196360 0.686391740 C4 C 0.302533940 0.594261750 0.543454260 C5 C 0.322229480 0.665253960 0.558433240 C6 C 0.064645770 0.490635880 0.617560380 C7 C 0.216954320 0.517158040 0.686473100 C8 C 0.100143860 0.533985290 0.723017560 C9 C 0.322741940 0.694186710 0.626116640 C10 C 0.140731210 0.489949020 0.618473870 C11 C 0.360728420 0.776668190 0.519595370 C12 C 0.303289890 0.651250290 0.678806090 C13 C 0.283188060 0.421819350 0.639760990 C14 C 0.179223040 0.475169490 0.584242600 C15 C 0.261607980 0.528327620 0.714865540 C16 C 0.284050530 0.581952440 0.664281720 C17 C 0.320663080 0.308678020 0.676643250 C18 C 0.283763710 0.553548310 0.596092000 C19 C 0.301472000 0.352012050 0.623763900 C20 C 0.216704880 0.488793340 0.618270310 C21 C 0.341310720 0.291041760 0.800975470 C22 C 0.179355180 0.531546710 0.719803470 C23 C 0.302221870 0.407778170 0.759519160 C24 C 0.283474870 0.450148880 0.707975750 C25 C 0.321167780 0.336229440 0.744784110 C26 C 0.358178670 0.194903370 0.712458050 C27 C 0.062240780 0.517800690 0.682807380 C28 C 0.362344480 0.807721320 0.583510720 C29 C 0.359756710 0.218065020 0.778989360 N1 N 0.102480090 0.476869270 0.585725170 N2 N 0.341389350 0.707644730 0.506685450 N3 N 0.339329030 0.238243210 0.662298000 H1 H 0.260889230 0.454234210 0.536715940 H2 H 0.102693530 0.456655440 0.537128490 H3 H 0.302312970 0.572443820 0.491046060 H4 H 0.340982730 0.686834960 0.458292920 H5 H 0.304225060 0.675101960 0.730358840 H6 H 0.179025830 0.453371310 0.531827560 H7 H 0.261818240 0.550181910 0.767406380 H8 H 0.301251420 0.330228080 0.571344440 H9 H 0.178129230 0.553298400 0.772075310 H10 H 0.303137620 0.427377550 0.812481660 H11 H 0.338930690 0.218640190 0.613505350 H12 H 0.374898090 0.182467600 0.817494510 H13 H 0.377881150 0.862451710 0.592070580 H14 H 0.031820240 0.528116790 0.706578550 H15 H 0.374611300 0.804593450 0.475131170 H16 H 0.036839720 0.478276200 0.586893670 H17 H 0.371704560 0.140888410 0.695158400 O1 O 0.099310870 0.558642060 0.782227490 O2 O 0.342067160 0.314061550 0.860710920 O3 O 0.344188630 0.795191040 0.701210660 #END data_TH1_00320 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 +x,-y,1/2+z 3 1/2+x,1/2+y,+z 4 1/2+x,1/2-y,1/2+z _cell_length_a 17.4204 _cell_length_b 10.4417 _cell_length_c 15.8741 _cell_angle_alpha 90.0 _cell_angle_beta 113.6578 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.347849890 1.314343180 0.166318870 C2 C 0.448360190 1.800190760 0.065204070 C3 C 0.588504860 1.127286130 0.286186200 C4 C 0.345611020 1.562239950 0.170292250 C5 C 0.371305090 1.678402660 0.144402250 C6 C 0.644400460 1.013249390 0.459300540 C7 C 0.481295250 1.244099940 0.163911650 C8 C 0.672143320 1.064475040 0.323251420 C9 C 0.420892030 1.678297110 0.092908710 C10 C 0.538269380 1.129532970 0.336931440 C11 C 0.372053020 1.908715860 0.145253160 C12 C 0.444582370 1.560455250 0.067519790 C13 C 0.305164580 1.246981860 0.073651460 C14 C 0.459052840 1.189351480 0.301103510 C15 C 0.439492630 1.311530030 0.071151200 C16 C 0.419566040 1.446987010 0.092730570 C17 C 0.196429920 1.133065450 -0.047194230 C18 C 0.369772960 1.448439170 0.144436380 C19 C 0.226801810 1.191753320 0.040121980 C20 C 0.431469630 1.245669970 0.215579290 C21 C 0.213976150 1.069238480 -0.191589630 C22 C 0.558593540 1.185667030 0.198988170 C23 C 0.325173770 1.188099020 -0.063304620 C24 C 0.354920750 1.245415960 0.021904760 C25 C 0.245341540 1.130844980 -0.099426850 C26 C 0.086730190 1.018990600 -0.167351300 C27 C 0.695772630 1.007695990 0.414098000 C28 C 0.419728400 1.915329350 0.095787610 C29 C 0.130539940 1.013529970 -0.221051630 N1 N 0.567874270 1.072003640 0.422724870 N2 N 0.348105080 1.794519100 0.169306450 N3 N 0.117894220 1.076632680 -0.082915900 H1 H 0.309436880 1.315522790 0.206216430 H2 H 0.531824360 1.073723510 0.458914730 H3 H 0.307350710 1.563371790 0.210035600 H4 H 0.312627070 1.794368320 0.206155660 H5 H 0.482772260 1.563630440 0.027899670 H6 H 0.420769040 1.190550330 0.340819940 H7 H 0.477853210 1.310352820 0.031320360 H8 H 0.188557800 1.192937470 0.079883190 H9 H 0.598765250 1.182287590 0.161653660 H10 H 0.361279290 1.184769710 -0.105208460 H11 H 0.083003860 1.078332150 -0.045422970 H12 H 0.104165740 0.967225020 -0.287543400 H13 H 0.437655530 2.007167040 0.077833760 H14 H 0.755964280 0.960515760 0.444880720 H15 H 0.350186400 1.993194980 0.168564790 H16 H 0.660875360 0.971628340 0.526824370 H17 H 0.024673640 0.978157110 -0.188072930 O1 O 0.716883750 1.061530740 0.280079410 O2 O 0.255679150 1.066271100 -0.238174110 O3 O 0.491628430 1.802108680 0.020334310 #END data_TH1_00321 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,1/2+y,1/2-z 4 1/2-x,-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,1/2-y,1/2+z 8 1/2+x,+y,1/2-z _cell_length_a 33.1598 _cell_length_b 12.512 _cell_length_c 13.3572 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.124581610 0.141035610 0.338899200 C2 C 0.233208790 0.456029860 0.508398830 C3 C 0.012798710 0.242592600 0.473965330 C4 C 0.180081750 0.284005010 0.312884260 C5 C 0.206049150 0.359873630 0.356892820 C6 C -0.056301020 0.276404390 0.359416720 C7 C 0.083051470 0.192511190 0.482974590 C8 C -0.024694110 0.277546090 0.525524000 C9 C 0.205958820 0.376254290 0.461142500 C10 C 0.013638610 0.226734290 0.369665760 C11 C 0.257590790 0.493673470 0.338567910 C12 C 0.179546290 0.315792140 0.521077760 C13 C 0.135167200 0.039912440 0.397353080 C14 C 0.049358560 0.193564800 0.321560320 C15 C 0.123825520 0.169797000 0.531773660 C16 C 0.154179940 0.241712630 0.478255400 C17 C 0.153509280 -0.143950430 0.421550650 C18 C 0.154574040 0.226040510 0.373467810 C19 C 0.144389380 -0.058283300 0.356812180 C20 C 0.083485650 0.176871060 0.378184310 C21 C 0.162780510 -0.219264890 0.595060640 C22 C 0.048160540 0.224881910 0.529798960 C23 C 0.143673250 -0.028222400 0.565224690 C24 C 0.134762400 0.055478860 0.502154700 C25 C 0.153213860 -0.129520270 0.526049910 C26 C 0.171875780 -0.328334790 0.444058980 C27 C -0.059147700 0.293089790 0.459355960 C28 C 0.259007550 0.513314890 0.438223420 C29 C 0.172126700 -0.319841470 0.545144790 N1 N -0.021207990 0.244230470 0.314917270 N2 N 0.232068000 0.419510710 0.298099160 N3 N 0.162905410 -0.243731150 0.383214780 H1 H 0.124897320 0.128982710 0.258046500 H2 H -0.020538710 0.232833080 0.240297030 H3 H 0.180385670 0.271976680 0.232351760 H4 H 0.232080370 0.407662630 0.223522050 H5 H 0.180202650 0.330301520 0.601069600 H6 H 0.049687220 0.181549380 0.241026650 H7 H 0.123508120 0.181838210 0.612503190 H8 H 0.144698540 -0.070263830 0.276273570 H9 H 0.046524030 0.237788180 0.609945200 H10 H 0.143702390 -0.019720800 0.645987580 H11 H 0.163098330 -0.253876000 0.308419090 H12 H 0.179344750 -0.388268350 0.591262690 H13 H 0.279533630 0.572517750 0.467961540 H14 H -0.087345560 0.318544610 0.492332970 H15 H 0.276524670 0.535412610 0.285294170 H16 H -0.081565210 0.287535900 0.309080770 H17 H 0.178738870 -0.402375060 0.405644040 O1 O -0.026033770 0.291834850 0.616380140 O2 O 0.162671290 -0.208301090 0.686381370 O3 O 0.233570800 0.471505550 0.599140700 #END data_TH1_00322 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 10.9255 _cell_length_b 23.8405 _cell_length_c 14.9591 _cell_angle_alpha 90.0 _cell_angle_beta 133.8161 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.536796590 0.379609750 0.766062240 C2 C 1.141258460 0.280876550 1.226848520 C3 C 0.736316490 0.430823260 0.611135250 C4 C 0.681493880 0.295636370 0.918285880 C5 C 0.831088940 0.273068410 1.031018230 C6 C 0.573600870 0.402523520 0.369683010 C7 C 0.746556020 0.427059820 0.777576420 C8 C 0.812249620 0.449904150 0.563768030 C9 C 0.982720690 0.304234960 1.107757350 C10 C 0.585644360 0.399164050 0.536324080 C11 C 0.974064740 0.196784820 1.176718570 C12 C 0.983159070 0.358359990 1.070445800 C13 C 0.520467440 0.434933680 0.808606020 C14 C 0.514751190 0.381299320 0.582194160 C15 C 0.815411870 0.438074320 0.906223460 C16 C 0.837276990 0.380453080 0.960448080 C17 C 0.383419150 0.506459870 0.826249860 C18 C 0.685850050 0.348713300 0.884247300 C19 C 0.377358030 0.454197430 0.779176040 C20 C 0.595184360 0.395292150 0.701479660 C21 C 0.541222590 0.593702130 0.952371160 C22 C 0.815561310 0.444461940 0.732648650 C23 C 0.677485650 0.517720030 0.930631020 C24 C 0.671801260 0.466722480 0.884764950 C25 C 0.533315690 0.538530320 0.902191630 C26 C 0.243677420 0.577569550 0.842644920 C27 C 0.718050840 0.433049320 0.436720730 C28 C 1.123958180 0.224514080 1.254718670 C29 C 0.383662540 0.610464140 0.916105730 N1 N 0.507950260 0.385804880 0.416781870 N2 N 0.831054890 0.219810200 1.067965910 N3 N 0.241735300 0.527049390 0.798409130 H1 H 0.420004380 0.355100500 0.707304750 H2 H 0.400148830 0.363148880 0.363414020 H3 H 0.565134250 0.271236860 0.859729690 H4 H 0.722418660 0.197583070 1.012909680 H5 H 1.101911820 0.381271360 1.131574200 H6 H 0.398419590 0.356885350 0.523700900 H7 H 0.932031230 0.462544510 0.964887750 H8 H 0.261041060 0.429775670 0.720639900 H9 H 0.931375770 0.468882990 0.787879580 H10 H 0.790899790 0.543414750 0.989315930 H11 H 0.134614480 0.504032160 0.744052380 H12 H 0.381186520 0.650230660 0.949626330 H13 H 1.234885090 0.205157750 1.340107600 H14 H 0.766797010 0.445638260 0.396833800 H15 H 0.958766220 0.154900210 1.195859030 H16 H 0.501902640 0.389614620 0.275185380 H17 H 0.125506250 0.589317630 0.814736740 O1 O 0.943554390 0.477527680 0.627560580 O2 O 0.670695970 0.622296740 1.018704470 O3 O 1.274741560 0.307380840 1.295017500 #END data_TH1_00323 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 6.9065 _cell_length_b 14.2434 _cell_length_c 36.2108 _cell_angle_alpha 90.0 _cell_angle_beta 56.8404 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.395166950 0.336461620 0.628087340 C2 C 0.160803860 0.010188770 0.564334740 C3 C -0.245711220 0.373095180 0.754220500 C4 C 0.497129680 0.168862110 0.594990660 C5 C 0.434226350 0.090884410 0.579768730 C6 C -0.253906270 0.392050290 0.831682730 C7 C -0.026887100 0.351812740 0.675191660 C8 C -0.472905370 0.385518630 0.796538700 C9 C 0.228920150 0.091999960 0.580305360 C10 C -0.038565610 0.370885850 0.753009560 C11 C 0.517360310 -0.064792100 0.549074970 C12 C 0.086784110 0.172148770 0.596275680 C13 C 0.390164820 0.416005330 0.600321560 C14 C 0.175909170 0.359082620 0.712692280 C15 C 0.014775340 0.340288710 0.629432690 C16 C 0.147897010 0.248317860 0.611147050 C17 C 0.530607280 0.550287620 0.552426210 C18 C 0.354547780 0.246290550 0.610425730 C19 C 0.562614050 0.480969890 0.576412450 C20 C 0.179859090 0.349723670 0.674434920 C21 C 0.289969810 0.625950640 0.527693690 C22 C -0.236058210 0.363342870 0.714572020 C23 C 0.152601590 0.485830790 0.577604500 C24 C 0.183534340 0.418128810 0.601036820 C25 C 0.325670880 0.553183090 0.552858690 C26 C 0.674627250 0.684736560 0.504458760 C27 C -0.459262280 0.394793780 0.835140080 C28 C 0.322477490 -0.068257730 0.548694580 C29 C 0.481868380 0.691439030 0.503476710 N1 N -0.048612890 0.380498080 0.792081640 N2 N 0.573728670 0.011902940 0.564043300 N3 N 0.700612700 0.616666850 0.528047510 H1 H 0.554620270 0.334855340 0.627525220 H2 H 0.099819080 0.378897890 0.791138080 H3 H 0.655938440 0.167290150 0.594437770 H4 H 0.720544520 0.011255550 0.563691830 H5 H -0.070098010 0.170802660 0.596258900 H6 H 0.334780870 0.357478100 0.712116470 H7 H -0.144446030 0.341889130 0.629997180 H8 H 0.721414340 0.479354110 0.575861920 H9 H -0.398566390 0.365346970 0.716617020 H10 H -0.003133420 0.489963460 0.577262420 H11 H 0.847111030 0.614463780 0.527785490 H12 H 0.466476700 0.746106370 0.484498900 H13 H 0.282667140 -0.129966100 0.536644730 H14 H -0.618781320 0.404017180 0.866954520 H15 H 0.639515820 -0.122362590 0.537585150 H16 H -0.240343600 0.398818340 0.859983640 H17 H 0.818938880 0.732734970 0.486682630 O1 O -0.655419540 0.387605090 0.798282380 O2 O 0.112493910 0.629667740 0.527662640 O3 O -0.017533350 0.009791150 0.564547780 #END data_TH1_00324 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 +x,-y,1/2+z 3 1/2+x,1/2+y,+z 4 1/2+x,1/2-y,1/2+z _cell_length_a 18.2708 _cell_length_b 10.5258 _cell_length_c 15.8471 _cell_angle_alpha 90.0 _cell_angle_beta 117.7749 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.112255040 0.618683020 0.422151210 C2 C 0.022517720 0.133029400 0.227328280 C3 C -0.127011540 0.800092710 0.296565750 C4 C 0.116102020 0.372899530 0.430792230 C5 C 0.093104020 0.256720790 0.380866630 C6 C -0.188887930 0.914181130 0.408973460 C7 C -0.017431930 0.685148490 0.285390960 C8 C -0.209968370 0.860897700 0.248441640 C9 C 0.047119560 0.254959100 0.280750700 C10 C -0.080353210 0.799735920 0.396620150 C11 C 0.094051820 0.028265790 0.383279220 C12 C 0.024309050 0.370944700 0.230957560 C13 C 0.156790520 0.685280960 0.373469890 C14 C -0.001751090 0.741810470 0.441495800 C15 C 0.027250740 0.618024090 0.237096940 C16 C 0.046697530 0.484425620 0.279566130 C17 C 0.266081290 0.799254240 0.362889820 C18 C 0.092883220 0.484859330 0.380110110 C19 C 0.233621920 0.741481400 0.418578320 C20 C 0.028787670 0.685465550 0.385931360 C21 C 0.254357640 0.860223510 0.203235430 C22 C -0.094135770 0.741735220 0.241715150 C23 C 0.142421730 0.741386600 0.218684520 C24 C 0.110641360 0.684960410 0.272921680 C25 C 0.220764690 0.799596590 0.262705170 C26 C 0.376278300 0.913416810 0.353949460 C27 C -0.236892340 0.917864470 0.313175710 C28 C 0.049888070 0.019912000 0.287132640 C29 C 0.335938070 0.917075010 0.257405790 N1 N -0.112869940 0.857237320 0.450410620 N2 N 0.115446060 0.142428480 0.429676310 N3 N 0.343158500 0.856624060 0.406012140 H1 H 0.147885200 0.618958870 0.499725510 H2 H -0.079377300 0.856871620 0.521991360 H3 H 0.151590060 0.373217070 0.508062040 H4 H 0.148344660 0.143913480 0.501310990 H5 H -0.011083750 0.366358330 0.153922540 H6 H 0.033761260 0.742061730 0.518763450 H7 H -0.008331280 0.617748000 0.159640500 H8 H 0.269093840 0.741746920 0.495849820 H9 H -0.131587780 0.743633650 0.164867060 H10 H 0.109090650 0.743271250 0.141435160 H11 H 0.375475970 0.856268380 0.477707310 H12 H 0.363788180 0.962747370 0.218234230 H13 H 0.033917570 -0.071848060 0.252515630 H14 H -0.296771570 0.963639700 0.282546330 H15 H 0.114931270 -0.054698290 0.428873320 H16 H -0.207841450 0.955972320 0.458184590 H17 H 0.436911640 0.955121110 0.395411880 O1 O -0.251610400 0.862178010 0.161303140 O2 O 0.215793460 0.861553580 0.115797340 O3 O -0.017594670 0.129499280 0.140050970 #END data_TH1_00325 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,+z 3 1/4-x,1/4+y,1/4+z 4 1/4+x,1/4-y,1/4+z 5 +x,1/2+y,1/2+z 6 -x,1/2-y,1/2+z 7 1/4-x,3/4+y,3/4+z 8 1/4+x,3/4-y,3/4+z 9 1/2+x,+y,1/2+z 10 1/2-x,-y,1/2+z 11 3/4-x,1/4+y,3/4+z 12 3/4+x,1/4-y,3/4+z 13 1/2+x,1/2+y,+z 14 1/2-x,1/2-y,+z 15 3/4-x,3/4+y,1/4+z 16 3/4+x,3/4-y,1/4+z _cell_length_a 27.9748 _cell_length_b 60.2416 _cell_length_c 6.9171 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.837043200 0.685392060 0.533595100 C2 C 0.820913230 0.601231680 0.131758500 C3 C 0.727094210 0.722452660 0.238583090 C4 C 0.827981900 0.642638890 0.548134760 C5 C 0.824147240 0.622511070 0.445259790 C6 C 0.656785170 0.745453440 0.442100900 C7 C 0.797301490 0.699116240 0.241033740 C8 C 0.690298950 0.734883360 0.127449960 C9 C 0.824925460 0.622354470 0.241808220 C10 C 0.726694360 0.722220320 0.442046410 C11 C 0.815741630 0.582781920 0.447345520 C12 C 0.829587680 0.642598080 0.142056260 C13 C 0.883183820 0.695085450 0.450973690 C14 C 0.761767680 0.710379190 0.545951140 C15 C 0.838571550 0.685554510 0.157565310 C16 C 0.833332650 0.662258830 0.242221200 C17 C 0.961320480 0.711575290 0.457287700 C18 C 0.832505670 0.662183690 0.446527450 C19 C 0.921176420 0.703146470 0.556305230 C20 C 0.796493350 0.699019770 0.445339540 C21 C 1.004766420 0.720610880 0.147882400 C22 C 0.763041900 0.710683260 0.139862580 C23 C 0.923251550 0.703411050 0.150272730 C24 C 0.884039860 0.695179130 0.246669100 C25 C 0.962628460 0.711764200 0.253883990 C26 C 1.039549310 0.728091120 0.466971280 C27 C 0.655132150 0.746354700 0.246563140 C28 C 0.816245900 0.581473030 0.251878720 C29 C 1.043086340 0.728754360 0.271771060 N1 N 0.691272340 0.733817620 0.538798210 N2 N 0.819543840 0.602563910 0.543030160 N3 N 1.000122050 0.719808700 0.558865900 H1 H 0.836400290 0.685323990 0.691225070 H2 H 0.691055080 0.733628910 0.684384240 H3 H 0.827341590 0.642578590 0.705146020 H4 H 0.818992500 0.602715110 0.688605080 H5 H 0.830063100 0.641916000 -0.014532770 H6 H 0.761141370 0.710306640 0.702963090 H7 H 0.839209570 0.685622530 0.000173420 H8 H 0.920523270 0.703077620 0.713315370 H9 H 0.762361830 0.711191550 -0.016764320 H10 H 0.925362140 0.703791320 -0.006173020 H11 H 0.999109180 0.719657560 0.704400340 H12 H 1.074755700 0.735411690 0.203344570 H13 H 0.813165120 0.565569040 0.180406150 H14 H 0.627385140 0.755704390 0.174277690 H15 H 0.812310210 0.568287380 0.538966490 H16 H 0.630976770 0.753866090 0.532983380 H17 H 1.067642710 0.734062420 0.561355840 O1 O 0.690030410 0.735283810 -0.049969810 O2 O 1.006584300 0.720926170 -0.029401130 O3 O 0.821503260 0.600749060 -0.045632980 #END data_TH1_00326 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 6.9136 _cell_length_b 21.6407 _cell_length_c 20.9048 _cell_angle_alpha 90.0 _cell_angle_beta 69.4039 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.939624280 0.229803300 0.835009380 C2 C 0.829689090 0.287963120 0.579134420 C3 C 0.584520550 0.061450630 0.887468760 C4 C 1.100661510 0.258303620 0.706761380 C5 C 1.067655240 0.272240750 0.645510680 C6 C 0.747876330 -0.045536820 0.922839310 C7 C 0.626173950 0.168636570 0.853098420 C8 C 0.453312250 0.005083420 0.904984420 C9 C 0.866401270 0.273322520 0.643427740 C10 C 0.786869890 0.061189960 0.888602680 C11 C 1.205986490 0.298742500 0.526228720 C12 C 0.698040000 0.260275370 0.703417610 C13 C 0.800662160 0.277088240 0.884242240 C14 C 0.909905270 0.114911930 0.871909550 C15 C 0.566109380 0.231494400 0.832513860 C16 C 0.729961280 0.246660760 0.763243480 C17 C 0.709808710 0.357102270 0.969267980 C18 C 0.932855750 0.245733950 0.764639090 C19 C 0.857548630 0.315959790 0.926713930 C20 C 0.829128430 0.167752450 0.854441080 C21 C 0.350049060 0.401696930 1.013084930 C22 C 0.506310620 0.116160440 0.869409200 C23 C 0.453705370 0.318221310 0.924479830 C24 C 0.597692050 0.278033300 0.882914300 C25 C 0.507169050 0.358510330 0.968439880 C26 C 0.622153840 0.437204870 1.054446000 C27 C 0.552268160 -0.048397380 0.922749980 C28 C 1.016603420 0.300556620 0.520749690 C29 C 0.424849880 0.440892360 1.056133630 N1 N 0.863416440 0.007280150 0.906393010 N2 N 1.233040730 0.285085280 0.586389690 N3 N 0.761969780 0.396800470 1.012587290 H1 H 1.096201130 0.229091650 0.836054510 H2 H 1.008242480 0.007198350 0.907171840 H3 H 1.256598870 0.257587900 0.707824250 H4 H 1.376910420 0.284281730 0.587996330 H5 H 0.545071020 0.261476780 0.700125920 H6 H 1.065876340 0.114224620 0.872943490 H7 H 0.409770950 0.232200170 0.831468600 H8 H 1.013520200 0.315236340 0.927745860 H9 H 0.349985660 0.114851910 0.869023440 H10 H 0.296468400 0.320433680 0.925049400 H11 H 0.907052370 0.395713880 1.013096840 H12 H 0.317860440 0.473342680 1.089822220 H13 H 1.000263820 0.311507660 0.472424700 H14 H 0.464805440 -0.090880380 0.936001270 H15 H 1.346574120 0.307971840 0.483429740 H16 H 0.823949710 -0.084779850 0.935893870 H17 H 0.680510380 0.465939320 1.086044290 O1 O 0.276543120 0.004375180 0.904276900 O2 O 0.172563900 0.403611330 1.013122270 O3 O 0.655409060 0.289118530 0.576271780 #END data_TH1_00327 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 6.9168 _cell_length_b 19.6249 _cell_length_c 28.5926 _cell_angle_alpha 90.0 _cell_angle_beta 48.8342 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.879060690 0.163169590 0.269698410 C2 C 0.647299420 0.419591560 0.215040880 C3 C 0.923807370 0.031520800 0.142027430 C4 C 0.981566470 0.291109240 0.241331940 C5 C 0.919331830 0.352506320 0.228273640 C6 C 1.342853800 -0.054396320 0.061036770 C7 C 0.710134010 0.116413510 0.223241280 C8 C 0.926424090 -0.012499930 0.099283130 C9 C 0.714727890 0.355136530 0.228734180 C10 C 1.127604270 0.030147620 0.141901560 C11 C 1.003187120 0.471511760 0.201905660 C12 C 0.572646150 0.295543880 0.242425070 C13 C 0.622061470 0.143743020 0.332674780 C14 C 1.123085850 0.072104360 0.182643790 C15 C 0.499990580 0.166675970 0.270842320 C16 C 0.633118510 0.235574560 0.255178660 C17 C 0.331988090 0.109181700 0.439695790 C18 C 0.839047410 0.233630230 0.254566680 C19 C 0.582530760 0.125802370 0.384969860 C20 C 0.916024290 0.114537730 0.222645170 C21 C -0.139922550 0.093444050 0.498412370 C22 C 0.714867520 0.075425140 0.183445290 C23 C 0.171604760 0.129402450 0.386786650 C24 C 0.416007720 0.145636760 0.333331430 C25 C 0.125115210 0.110867510 0.440973440 C26 C 0.044903200 0.074526740 0.546853570 C27 C 1.153265440 -0.055543200 0.058801540 C28 C 0.808991890 0.477509690 0.201581300 C29 C -0.162280770 0.075135870 0.551204690 N1 N 1.332967160 -0.013109560 0.101088140 N2 N 1.058848870 0.411229540 0.214769830 N3 N 0.285659120 0.090915700 0.493090530 H1 H 1.037972990 0.161699170 0.269216020 H2 H 1.478579440 -0.014010120 0.101077860 H3 H 1.139844880 0.289621820 0.240854480 H4 H 1.205177540 0.409229690 0.214462710 H5 H 0.416342830 0.299249690 0.242400660 H6 H 1.281331840 0.070656980 0.182179550 H7 H 0.341332000 0.168143210 0.271318970 H8 H 0.740864420 0.124338390 0.384472530 H9 H 0.561023200 0.075284060 0.182399960 H10 H 0.008299070 0.130205690 0.389282740 H11 H 0.433967460 0.089742690 0.492071030 H12 H -0.350320390 0.061904810 0.594403530 H13 H 0.769743460 0.525915990 0.191221030 H14 H 1.166711660 -0.088778550 0.026586090 H15 H 1.125307440 0.513963350 0.192030530 H16 H 1.512780780 -0.086001020 0.031333740 H17 H 0.032044620 0.061066230 0.585565880 O1 O 0.750622820 -0.012026930 0.098676150 O2 O -0.322810650 0.094591020 0.500457250 O3 O 0.469669360 0.422918650 0.215193010 #END data_TH1_00328 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,1/2+y,1/2-z 4 1/2-x,-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,1/2-y,1/2+z 8 1/2+x,+y,1/2-z _cell_length_a 28.5649 _cell_length_b 20.0504 _cell_length_c 10.2853 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.439209770 0.118558810 0.120932140 C2 C 0.439227670 0.064200480 0.674745190 C3 C 0.555715050 0.254992870 0.099094990 C4 C 0.438912170 0.032632530 0.308941560 C5 C 0.438929730 0.021437520 0.444282320 C6 C 0.628003510 0.236510770 -0.079363900 C7 C 0.482369980 0.217994080 0.191038060 C8 C 0.594775710 0.304007320 0.096963270 C9 C 0.439209930 0.075391320 0.531823070 C10 C 0.554983880 0.200341260 0.013236180 C11 C 0.438698970 -0.055367640 0.623874990 C12 C 0.439477840 0.140842420 0.482434590 C13 C 0.396747930 0.164111510 0.104573390 C14 C 0.517763520 0.154175220 0.016099560 C15 C 0.439735640 0.219145650 0.280677680 C16 C 0.439463100 0.151863530 0.350372530 C17 C 0.324086800 0.202464690 0.014025640 C18 C 0.439176840 0.097237490 0.263519070 C19 C 0.360888280 0.155617610 0.016637820 C20 C 0.482060870 0.163329880 0.104277610 C21 C 0.285305140 0.306842570 0.098042020 C22 C 0.518725220 0.263004240 0.188100320 C23 C 0.361061120 0.264446830 0.188653720 C24 C 0.397009820 0.218775540 0.191337470 C25 C 0.323923810 0.257120150 0.099897200 C26 C 0.251323590 0.239980420 -0.078095550 C27 C 0.630834340 0.290089760 0.000448380 C28 C 0.438960120 -0.005754470 0.713242390 C29 C 0.249046340 0.293601430 0.001745480 N1 N 0.591435570 0.192586840 -0.074243160 N2 N 0.438677700 -0.042917550 0.493171860 N3 N 0.287495320 0.195387640 -0.073222470 H1 H 0.438991530 0.076393060 0.053967780 H2 H 0.590840550 0.153446600 -0.135589200 H3 H 0.438696300 -0.009353460 0.242206190 H4 H 0.438480140 -0.081448060 0.430356780 H5 H 0.439695020 0.181290350 0.552363290 H6 H 0.517531400 0.112167370 -0.050583260 H7 H 0.439957380 0.261247380 0.347541300 H8 H 0.360683100 0.113614250 -0.050056280 H9 H 0.520320150 0.305588770 0.252881390 H10 H 0.359909460 0.307053960 0.253450620 H11 H 0.287683580 0.156242960 -0.134577830 H12 H 0.219964540 0.327994620 -0.004491990 H13 H 0.438971810 -0.017218630 0.815995430 H14 H 0.660223860 0.323938650 -0.005974220 H15 H 0.438491610 -0.107618610 0.650619480 H16 H 0.654446880 0.225362520 -0.151649850 H17 H 0.224722760 0.229327730 -0.150219210 O1 O 0.596056420 0.351969200 0.171047320 O2 O 0.284534600 0.354841120 0.172090040 O3 O 0.439484960 0.110577400 0.752647700 #END data_TH1_00329 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,-z _cell_length_a 15.1528 _cell_length_b 14.7602 _cell_length_c 6.9101 _cell_angle_alpha 90.0 _cell_angle_beta 63.7066 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.289092360 0.878487410 0.636570710 C2 C 0.103757280 0.579001960 0.413623440 C3 C 0.150304010 1.102827140 0.478735090 C4 C 0.193749240 0.726686340 0.743381110 C5 C 0.149454150 0.655053920 0.683253290 C6 C 0.061048720 1.243075030 0.770846800 C7 C 0.239160690 0.961088510 0.393183030 C8 C 0.103884400 1.178028010 0.413470790 C9 C 0.150223650 0.654181470 0.478833080 C10 C 0.149530950 1.101957820 0.683158080 C11 C 0.060859910 0.513996390 0.771066630 C12 C 0.195881730 0.725913690 0.334792110 C13 C 0.393212410 0.878484960 0.451930060 C14 C 0.193788560 1.030308510 0.743328540 C15 C 0.291511750 0.878483640 0.257785890 C16 C 0.239146970 0.795884920 0.393203450 C17 C 0.569960170 0.878528600 0.285213470 C18 C 0.237862910 0.795933120 0.598977100 C19 C 0.479434350 0.878505950 0.472958050 C20 C 0.237872860 0.961042700 0.598959250 C21 C 0.667373060 0.878548970 -0.119877580 C22 C 0.195931660 1.031077270 0.334730090 C23 C 0.483006820 0.878500320 0.063010830 C24 C 0.394584950 0.878482970 0.246071790 C25 C 0.572356480 0.878524910 0.079254720 C26 C 0.746935110 0.878591250 0.121647640 C27 C 0.059214830 1.248026380 0.576938930 C28 C 0.059019010 0.509043960 0.577165800 C29 C 0.754396610 0.878590780 -0.081058030 N1 N 0.104569510 1.172659320 0.824532610 N2 N 0.104445910 0.584380360 0.824682010 N3 N 0.658007520 0.878562190 0.300697260 H1 H 0.288074020 0.878490880 0.795359650 H2 H 0.104104240 1.171899820 0.970718340 H3 H 0.192748810 0.726717620 0.901533370 H4 H 0.103977410 0.585145830 0.970870660 H5 H 0.195212790 0.723252170 0.178678010 H6 H 0.192791890 1.030283270 0.901477400 H7 H 0.292521330 0.878483460 0.099243890 H8 H 0.478394150 0.878515490 0.631147960 H9 H 0.195278550 1.033744880 0.178600720 H10 H 0.487351720 0.878505210 -0.097849360 H11 H 0.656119290 0.878565780 0.448229890 H12 H 0.825845450 0.878622720 -0.219503550 H13 H 0.023943390 0.452468050 0.539554400 H14 H 0.024188620 1.304626730 0.539274990 H15 H 0.028033630 0.462677100 0.894551830 H16 H 0.028262260 1.294418100 0.894288100 H17 H 0.810743510 0.878620360 0.153660500 O1 O 0.103764070 1.180005040 0.236000660 O2 O 0.671008820 0.878574410 -0.300902520 O3 O 0.103627760 0.577024500 0.236162330 #END data_TH1_00330 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 11.4825 _cell_length_b 11.4158 _cell_length_c 19.6997 _cell_angle_alpha 90.0 _cell_angle_beta 99.9905 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.374120120 0.108364890 0.455712000 C2 C 0.165050500 -0.055190370 0.183012210 C3 C 0.057536590 0.194138220 0.535301490 C4 C 0.358468930 -0.051438460 0.361242470 C5 C 0.305656600 -0.088183590 0.294660840 C6 C 0.020193090 0.111047200 0.662843710 C7 C 0.181413820 0.204756830 0.448135280 C8 C -0.053632230 0.227226390 0.559526480 C9 C 0.221332100 -0.017366570 0.253307850 C10 C 0.142494060 0.122497490 0.575559500 C11 C 0.286326190 -0.232714240 0.204585190 C12 C 0.190290950 0.090885780 0.279325330 C13 C 0.423290310 0.228310570 0.441050450 C14 C 0.247607340 0.091685130 0.552081950 C15 C 0.218486950 0.240881080 0.380313050 C16 C 0.241740520 0.126888950 0.344297780 C17 C 0.568162630 0.381120050 0.445597070 C18 C 0.326307660 0.054937980 0.385293530 C19 C 0.536812910 0.267396760 0.463782420 C20 C 0.266011770 0.132758640 0.489071630 C21 C 0.516889190 0.573837640 0.385327890 C22 C 0.078875350 0.234744740 0.471134060 C23 C 0.369535230 0.411327240 0.382384240 C24 C 0.338778350 0.300360210 0.400085770 C25 C 0.484852710 0.453754180 0.404830920 C26 C 0.714622980 0.532969160 0.450835860 C27 C -0.065019640 0.179567260 0.626699410 C28 C 0.204724890 -0.168867620 0.162215770 C29 C 0.638826050 0.607201400 0.411810780 N1 N 0.121246170 0.082666370 0.638683760 N2 N 0.336006850 -0.194682700 0.268924700 N3 N 0.681576810 0.423114290 0.467617570 H1 H 0.439356830 0.052811940 0.487320010 H2 H 0.182157110 0.031417220 0.667404970 H3 H 0.423450690 -0.106748100 0.392744200 H4 H 0.396358140 -0.245215950 0.298604310 H5 H 0.125095400 0.143352240 0.246220600 H6 H 0.312612890 0.036352050 0.583548280 H7 H 0.153341790 0.296345310 0.348754720 H8 H 0.601770070 0.212042470 0.495269510 H9 H 0.011746350 0.289736390 0.441379280 H10 H 0.307468900 0.469390290 0.351080280 H11 H 0.741044560 0.370993060 0.496782980 H12 H 0.667639420 0.693593560 0.399417560 H13 H 0.167038090 -0.201360100 0.111589250 H14 H -0.144002100 0.200454720 0.647209870 H15 H 0.316892630 -0.317326470 0.190032330 H16 H 0.013295700 0.074852000 0.712818990 H17 H 0.805517250 0.556202320 0.470964300 O1 O -0.128795930 0.289571860 0.525174870 O2 O 0.445512310 0.638514460 0.349843260 O3 O 0.091323680 0.005283460 0.146174850 #END data_TH1_00331 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,1/2+z 3 1/2-x,1/2+y,1/2+z 4 1/2+x,1/2-y,+z _cell_length_a 30.0238 _cell_length_b 14.2182 _cell_length_c 6.908 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.627075390 0.336516970 0.438175370 C2 C 0.524501570 0.628619970 0.818441680 C3 C 0.578667760 0.093560260 0.747423780 C4 C 0.574702070 0.480718370 0.412535570 C5 C 0.550175660 0.550703420 0.510256320 C6 C 0.547727880 -0.065184150 0.552509530 C7 C 0.609568050 0.250311400 0.736118990 C8 C 0.562473640 0.012338300 0.863338670 C9 C 0.550234900 0.555131540 0.713799710 C10 C 0.578496660 0.090923710 0.543750600 C11 C 0.501496530 0.684892190 0.497864150 C12 C 0.575149340 0.488633420 0.818868010 C13 C 0.673700120 0.350745630 0.521734660 C14 C 0.593937310 0.168346920 0.435291610 C15 C 0.627734160 0.343168820 0.814492310 C16 C 0.599105430 0.420276490 0.723737960 C17 C 0.753016680 0.372375140 0.516911870 C18 C 0.598764090 0.416618660 0.519279080 C19 C 0.712508680 0.359570700 0.417057960 C20 C 0.609219070 0.246749810 0.531654160 C21 C 0.796376080 0.389583370 0.827360940 C22 C 0.594486910 0.174677410 0.841738650 C23 C 0.713650680 0.366873190 0.823408500 C24 C 0.674084080 0.354366800 0.726195730 C25 C 0.753860910 0.376109010 0.720479970 C26 C 0.832440180 0.393956210 0.508720340 C27 C 0.546996630 -0.067202910 0.748506070 C28 C 0.500135270 0.693061910 0.693118650 C29 C 0.835566690 0.398172420 0.704122110 N1 N 0.562907830 0.011000650 0.451340450 N2 N 0.525617580 0.616225780 0.407248250 N3 N 0.792640830 0.381475580 0.416007460 H1 H 0.626797500 0.333726100 0.280425110 H2 H 0.562816150 0.009266360 0.305595650 H3 H 0.574433280 0.477911530 0.255406490 H4 H 0.525620960 0.612922160 0.261617890 H5 H 0.574503080 0.493933790 0.975382240 H6 H 0.593666630 0.165598710 0.278158070 H7 H 0.628008600 0.345951210 0.972004430 H8 H 0.712220660 0.356781340 0.259928220 H9 H 0.594185050 0.174496960 0.998651970 H10 H 0.715423060 0.370045410 0.980002350 H11 H 0.791958910 0.378781630 0.270353990 H12 H 0.867550150 0.408099840 0.773202790 H13 H 0.480734380 0.748160380 0.760512680 H14 H 0.534781330 -0.128537780 0.824381720 H15 H 0.483622680 0.732104960 0.402424010 H16 H 0.536369870 -0.123588840 0.464764150 H17 H 0.861179900 0.400195680 0.414809650 O1 O 0.562343540 0.013285190 1.041017320 O2 O 0.797807940 0.392998930 1.004802730 O3 O 0.524117050 0.633634240 0.995824030 #END data_TH1_00332 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,1/2+y,1/2-z 4 1/2-x,-y,1/2+z _cell_length_a 30.4815 _cell_length_b 6.9086 _cell_length_c 14.196 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.125932820 0.225406920 0.911960710 C2 C 0.023317250 0.604163100 0.621491010 C3 C 0.077753620 0.528294150 1.156729560 C4 C 0.074188140 0.198963370 0.767828340 C5 C 0.049631670 0.296323860 0.698257520 C6 C 0.048111760 0.329335100 1.315257820 C7 C 0.107961960 0.521040340 0.999473150 C8 C 0.061599460 0.642079510 1.238601460 C9 C 0.049088380 0.499898630 0.694537530 C10 C 0.078184180 0.324609800 1.158655570 C11 C 0.001503170 0.283184890 0.564172880 C12 C 0.073429130 0.605363230 0.761325970 C13 C 0.171585740 0.311776870 0.897664870 C14 C 0.093580760 0.218180580 1.080619950 C15 C 0.125471840 0.601790000 0.906616420 C16 C 0.097413650 0.510585030 0.829279430 C17 C 0.249682460 0.311724420 0.875408520 C18 C 0.097680500 0.306090500 0.832226780 C19 C 0.210099110 0.209427040 0.888176210 C20 C 0.108221150 0.316540850 1.002324160 C21 C 0.291451960 0.624803320 0.858949710 C22 C 0.092924810 0.624677350 1.075704230 C23 C 0.210025290 0.615874940 0.882282330 C24 C 0.171360920 0.516275440 0.894753930 C25 C 0.249913390 0.515357670 0.872378230 C26 C 0.327894450 0.308309150 0.853188080 C27 C 0.046822570 0.525224820 1.317973840 C28 C -0.000421120 0.478447850 0.556686750 C29 C 0.330396220 0.503912730 0.849629420 N1 N 0.063232330 0.230161520 1.238490020 N2 N 0.025637490 0.192924670 0.632450990 N3 N 0.288987650 0.213196030 0.865651400 H1 H 0.126124360 0.067628820 0.914203460 H2 H 0.063570440 0.084412730 1.239715410 H3 H 0.074386840 0.041806610 0.770089220 H4 H 0.026071500 0.047272440 0.635247830 H5 H 0.072326880 0.761890770 0.756572230 H6 H 0.093777520 0.061020090 1.082822120 H7 H 0.125277620 0.759329710 0.904381340 H8 H 0.210278860 0.052268790 0.890419710 H9 H 0.092169620 0.781542270 1.076438630 H10 H 0.211308430 0.772586350 0.879642700 H11 H 0.288745770 0.067491240 0.867842550 H12 H 0.361678400 0.574921770 0.839696990 H13 H -0.019816440 0.545554860 0.501881510 H14 H 0.034671270 0.599495280 1.379758430 H15 H -0.015899700 0.187456810 0.516682090 H16 H 0.037277730 0.240105930 1.373526450 H17 H 0.356463910 0.216120260 0.846400030 O1 O 0.060950930 0.819732240 1.238278510 O2 O 0.292338440 0.802343340 0.856142120 O3 O 0.022412310 0.781565370 0.617095260 #END data_TH1_00333 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 -x,-y,-z 4 +x,-y,1/2+z _cell_length_a 12.0137 _cell_length_b 10.7162 _cell_length_c 33.0944 _cell_angle_alpha 90.0 _cell_angle_beta 134.7316 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.037366020 0.767015250 0.890803550 C2 C -0.230074490 0.592336660 0.973317470 C3 C 0.485935870 0.896923010 1.048292250 C4 C -0.099212170 0.591368970 0.896516660 C5 C -0.163140310 0.552279760 0.917375610 C6 C 0.764548770 0.823280980 1.082549600 C7 C 0.203397820 0.888259380 0.979233600 C8 C 0.636336310 0.945377250 1.103099130 C9 C -0.162982810 0.632523560 0.951085100 C10 C 0.483261900 0.815650270 1.014206890 C11 C -0.289935890 0.393563740 0.924605970 C12 C -0.098016840 0.752605630 0.963752010 C13 C -0.052590810 0.887905740 0.860062020 C14 C 0.339958460 0.770289610 0.962308490 C15 C 0.039114520 0.917115540 0.953026400 C16 C -0.035565580 0.790913810 0.943432490 C17 C -0.206732870 1.035444100 0.783229850 C18 C -0.036475410 0.709413520 0.909622170 C19 C -0.128836270 0.919620320 0.805379160 C20 C 0.202355340 0.806700960 0.945404710 C21 C -0.288477120 1.239944530 0.793521620 C22 C 0.343374240 0.932443050 1.029873220 C23 C -0.127787720 1.082510670 0.872154710 C24 C -0.051691350 0.969507560 0.893844080 C25 C -0.206737940 1.117559060 0.816421050 C26 C -0.361080190 1.181859740 0.705737500 C27 C 0.775319360 0.901614340 1.117299150 C28 C -0.293485520 0.466056160 0.957211960 C29 C -0.365582200 1.265045380 0.735377630 N1 N 0.623746340 0.780856010 1.032445530 N2 N -0.227121320 0.434150100 0.904991620 N3 N -0.284513460 1.070192980 0.728398510 H1 H 0.036639400 0.704091470 0.864722210 H2 H 0.621557530 0.722696150 1.007988800 H3 H -0.099907820 0.528720300 0.870537730 H4 H -0.227101350 0.376886030 0.880866840 H5 H -0.099674260 0.812129110 0.989808760 H6 H 0.339177740 0.707610730 0.936315630 H7 H 0.039851100 0.979940070 0.979072160 H8 H -0.129528660 0.856925620 0.779412760 H9 H 0.349411860 0.995119580 1.057078150 H10 H -0.129962270 1.147796230 0.896612400 H11 H -0.284356990 1.011293260 0.704725030 H12 H -0.427142840 1.352640510 0.716262990 H13 H -0.343997700 0.431255820 0.972080380 H14 H 0.888479330 0.933536380 1.156676620 H15 H -0.336481980 0.299541830 0.912205120 H16 H 0.866474300 0.789779280 1.092383300 H17 H -0.417654710 1.198867650 0.662507700 O1 O 0.641124060 1.016287510 1.133424860 O2 O -0.289789360 1.312844480 0.821793400 O3 O -0.230999090 0.660909300 1.002790040 #END data_TH1_00334 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,+z 3 1/4-x,1/4+y,1/4+z 4 1/4+x,1/4-y,1/4+z 5 +x,1/2+y,1/2+z 6 -x,1/2-y,1/2+z 7 1/4-x,3/4+y,3/4+z 8 1/4+x,3/4-y,3/4+z 9 1/2+x,+y,1/2+z 10 1/2-x,-y,1/2+z 11 3/4-x,1/4+y,3/4+z 12 3/4+x,1/4-y,3/4+z 13 1/2+x,1/2+y,+z 14 1/2-x,1/2-y,+z 15 3/4-x,3/4+y,1/4+z 16 3/4+x,3/4-y,1/4+z _cell_length_a 35.2059 _cell_length_b 11.1262 _cell_length_c 26.5663 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.624742230 0.359870620 0.296998460 C2 C 0.739702550 0.050272240 0.209627840 C3 C 0.524058260 0.198116830 0.233950980 C4 C 0.683797330 0.223978980 0.308842050 C5 C 0.711269390 0.149264970 0.286205910 C6 C 0.462510140 0.134393200 0.294322000 C7 C 0.587008690 0.282568390 0.226473770 C8 C 0.490265080 0.142745100 0.209665770 C9 C 0.710877230 0.128876050 0.233920800 C10 C 0.525175560 0.218232980 0.286236050 C11 C 0.766100640 0.021803230 0.294279010 C12 C 0.682637580 0.184146500 0.204433040 C13 C 0.629019400 0.475652500 0.266615370 C14 C 0.557366410 0.270819780 0.308863540 C15 C 0.623391590 0.323627090 0.200277600 C16 C 0.655801240 0.257090980 0.226461230 C17 C 0.636828840 0.687457190 0.252655280 C18 C 0.656517200 0.276826530 0.279009450 C19 C 0.633225920 0.589617260 0.286047990 C20 C 0.587763640 0.302284820 0.279022040 C21 C 0.639920460 0.771629080 0.164659690 C22 C 0.555565270 0.231237620 0.204453980 C23 C 0.631810530 0.551628530 0.181525320 C24 C 0.628288120 0.456030010 0.214059860 C25 C 0.636146950 0.669151160 0.200240730 C26 C 0.644653490 0.899886870 0.239539990 C27 C 0.459608790 0.112619790 0.244308690 C28 C 0.767323080 -0.001504960 0.244265430 C29 C 0.644225690 0.888485890 0.188784360 N1 N 0.494126830 0.185540770 0.315167030 N2 N 0.739089230 0.094728540 0.315129860 N3 N 0.641096140 0.803213910 0.270963700 H1 H 0.625307460 0.375059090 0.337543760 H2 H 0.494987430 0.200018360 0.352571070 H3 H 0.684349360 0.239128770 0.349227040 H4 H 0.739314650 0.109437280 0.352534260 H5 H 0.683108680 0.166639120 0.164298500 H6 H 0.557942150 0.285965370 0.349248260 H7 H 0.622825550 0.308453440 0.159794170 H8 H 0.633785230 0.604716050 0.326436150 H9 H 0.553817960 0.214570520 0.164318610 H10 H 0.631393300 0.540538460 0.140990720 H11 H 0.641575970 0.816104450 0.308481410 H12 H 0.647101240 0.966721700 0.164924490 H13 H 0.789054670 -0.059605720 0.228904990 H14 H 0.434214330 0.072020730 0.228953480 H15 H 0.786375580 -0.015823420 0.320588170 H16 H 0.440036730 0.112636300 0.320636060 H17 H 0.647824610 0.985938690 0.258138890 O1 O 0.488748150 0.124443590 0.164145630 O2 O 0.639382500 0.757526500 0.118839650 O3 O 0.739831910 0.031350280 0.164108140 #END data_TH1_00335 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 31.6392 _cell_length_b 10.763 _cell_length_c 15.7752 _cell_angle_alpha 90.0 _cell_angle_beta 87.9792 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.101997820 0.886929300 0.695854760 C2 C 0.026028670 0.666545200 0.402300100 C3 C 0.139048740 1.242207570 0.590732180 C4 C 0.038467360 0.774959540 0.630330560 C5 C 0.021069180 0.722261310 0.557533320 C6 C 0.117725130 1.463844200 0.673051530 C7 C 0.136728830 1.017971170 0.586955410 C8 C 0.152880240 1.361298250 0.550831180 C9 C 0.044047030 0.721856350 0.479493030 C10 C 0.115701140 1.240594560 0.668339180 C11 C -0.036677520 0.618278540 0.492261820 C12 C 0.084721180 0.774873260 0.475015930 C13 C 0.143935650 0.817288770 0.700242810 C14 C 0.102755410 1.127118790 0.705606350 C15 C 0.145118430 0.887375520 0.552365560 C16 C 0.101751590 0.826352970 0.545999580 C17 C 0.198624700 0.698316250 0.763958810 C18 C 0.078342370 0.826143540 0.623982930 C19 C 0.159094720 0.758685240 0.770570950 C20 C 0.113298660 1.017655270 0.664913720 C21 C 0.264014670 0.634471570 0.678983310 C22 C 0.149338750 1.128813290 0.550677870 C23 C 0.205956380 0.758518960 0.615965480 C24 C 0.167382150 0.817492200 0.622302380 C25 C 0.222290190 0.697823540 0.686718670 C26 C 0.253009340 0.579194220 0.829051620 C27 C 0.140223690 1.471903190 0.598605740 C28 C -0.016277730 0.614854360 0.415358510 C29 C 0.277338710 0.575249940 0.756717150 N1 N 0.105620630 1.352335190 0.707606070 N2 N -0.018954790 0.670045810 0.561740510 N3 N 0.214781330 0.638519220 0.833482390 H1 H 0.083920960 0.886747220 0.756003820 H2 H 0.088913050 1.350962410 0.763132980 H3 H 0.020471670 0.774801110 0.690255330 H4 H -0.035340540 0.670444100 0.617644230 H5 H 0.101591440 0.773102380 0.414015180 H6 H 0.084748910 1.126892220 0.765518510 H7 H 0.163166420 0.887565980 0.492305680 H8 H 0.141082120 0.758528350 0.830476050 H9 H 0.167342080 1.133213260 0.491003780 H10 H 0.224944100 0.756464700 0.557426430 H11 H 0.197794550 0.638989790 0.888687400 H12 H 0.307445740 0.527565360 0.755234400 H13 H -0.031149160 0.573239990 0.361584430 H14 H 0.149326630 1.561534060 0.572903440 H15 H -0.068109460 0.580345220 0.503183410 H16 H 0.108038950 1.544967010 0.709434930 H17 H 0.262379190 0.535749680 0.887408960 O1 O 0.173247410 1.364653540 0.483188050 O2 O 0.285132060 0.633033790 0.612205610 O3 O 0.045555820 0.665319650 0.333673490 #END data_TH1_00336 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,+y,1/2-z 4 1/2-x,1/2-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,-y,1/2+z 8 1/2+x,1/2+y,1/2-z _cell_length_a 13.4979 _cell_length_b 21.5221 _cell_length_c 17.8706 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.137161730 0.703782510 0.630814860 C2 C 0.322051840 0.588970910 0.372560060 C3 C 0.274622240 0.884585110 0.622018060 C4 C 0.119431410 0.643110180 0.506376320 C5 C 0.167106670 0.615728610 0.444399370 C6 C 0.162430160 0.993210590 0.628010930 C7 C 0.281711710 0.772445340 0.622119720 C8 C 0.326955050 0.945323090 0.618723050 C9 C 0.270952350 0.617687490 0.437661890 C10 C 0.170762370 0.881591080 0.628037660 C11 C 0.156458650 0.559502620 0.328382000 C12 C 0.326766520 0.647409650 0.493718150 C13 C 0.189821890 0.672318000 0.696308770 C14 C 0.121914010 0.823738590 0.631129950 C15 C 0.329202710 0.708048090 0.619677570 C16 C 0.280362040 0.674161390 0.554245150 C17 C 0.204457220 0.616975780 0.812465810 C18 C 0.176024710 0.671861710 0.560335240 C19 C 0.144807330 0.643954210 0.756432490 C20 C 0.177373820 0.770090940 0.628168690 C21 C 0.372112590 0.590653070 0.865897020 C22 C 0.329262240 0.828951790 0.619111990 C23 C 0.352267880 0.648258940 0.745035630 C24 C 0.294167500 0.674617460 0.690295750 C25 C 0.308446750 0.618941980 0.807154040 C26 C 0.217396920 0.561528780 0.928893650 C27 C 0.262002540 0.999342360 0.622227510 C28 C 0.255949610 0.559744290 0.318525510 C29 C 0.317713910 0.561802970 0.927182930 N1 N 0.117189100 0.936418700 0.630883150 N2 N 0.112373630 0.586459400 0.389137430 N3 N 0.161541540 0.588098680 0.873664960 H1 H 0.056658600 0.701996800 0.635481610 H2 H 0.042881530 0.934167090 0.635191550 H3 H 0.039245810 0.641343680 0.511045320 H4 H 0.038078250 0.585116100 0.394070160 H5 H 0.406556290 0.648128040 0.486887400 H6 H 0.041728180 0.821937290 0.635778210 H7 H 0.409583520 0.709835300 0.615014470 H8 H 0.064618170 0.642187250 0.761066450 H9 H 0.409096890 0.832835800 0.614480830 H10 H 0.432503080 0.648993270 0.742594180 H11 H 0.087119950 0.586746760 0.877351980 H12 H 0.359833470 0.540388270 0.971742830 H13 H 0.288606900 0.538015870 0.269846760 H14 H 0.295588200 1.044932940 0.620073970 H15 H 0.106179830 0.538018280 0.288857340 H16 H 0.112993530 1.032793010 0.630686040 H17 H 0.175701680 0.540326700 0.973949720 O1 O 0.417445960 0.948907500 0.613453960 O2 O 0.462904690 0.591899890 0.862293910 O3 O 0.412509620 0.590205460 0.365660460 #END data_TH1_00337 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 18.2232 _cell_length_b 10.5349 _cell_length_c 32.2031 _cell_angle_alpha 90.0 _cell_angle_beta 154.2467 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.390680310 0.125333030 0.841486940 C2 C -0.188412500 -0.113982850 0.623989310 C3 C 0.173430600 0.488706580 0.699774410 C4 C 0.263091020 0.003664130 0.838904970 C5 C 0.119432620 -0.053559320 0.783546490 C6 C 0.332616210 0.715220750 0.802580680 C7 C 0.170811770 0.259442230 0.698559640 C8 C 0.091314760 0.610517250 0.646232070 C9 C -0.036064440 -0.053923590 0.683115200 C10 C 0.328111450 0.486966320 0.800140540 C11 C -0.007865140 -0.166551020 0.775507920 C12 C -0.046395960 0.003720640 0.638511280 C13 C 0.400660550 0.058075170 0.804618950 C14 C 0.404856010 0.370900380 0.850178090 C15 C 0.104743230 0.125956870 0.655967510 C16 C 0.093681030 0.059620660 0.692425790 C17 C 0.529738230 -0.056898250 0.814382300 C18 C 0.249080890 0.059317700 0.793226090 C19 C 0.541842670 0.001389020 0.859853550 C20 C 0.326164230 0.259028030 0.799355760 C21 C 0.361541750 -0.118436640 0.665321370 C22 C 0.096096830 0.372814460 0.649842520 C23 C 0.233765260 0.001436190 0.659567910 C24 C 0.245345990 0.058376430 0.703824670 C25 C 0.375831520 -0.057270370 0.714071110 C26 C 0.661562020 -0.172016220 0.825818190 C27 C 0.184093560 0.723548090 0.706194670 C28 C -0.161016240 -0.170198770 0.678753850 C29 C 0.517492010 -0.175727800 0.729746860 N1 N 0.403912360 0.601168480 0.849083070 N2 N 0.129205130 -0.110334210 0.827239770 N3 N 0.669338260 -0.114734760 0.867833380 H1 H 0.510541810 0.125076480 0.919255780 H2 H 0.514589490 0.599699820 0.920896720 H3 H 0.382504990 0.003433210 0.916370200 H4 H 0.240591730 -0.109956170 0.899109820 H5 H -0.167902570 0.001853730 0.561084730 H6 H 0.524246420 0.370598620 0.927641500 H7 H -0.014940740 0.126221700 0.578316010 H8 H 0.661217580 0.001157690 0.937315860 H9 H -0.022910560 0.377383370 0.572614620 H10 H 0.117151630 -0.000468330 0.582509030 H11 H 0.779336210 -0.114354360 0.939599090 H12 H 0.515383600 -0.221771850 0.698658650 H13 H -0.267062630 -0.215392440 0.639854760 H14 H 0.130915830 0.815220440 0.671499530 H15 H 0.014907060 -0.207805130 0.817411010 H16 H 0.403341290 0.798121270 0.848296420 H17 H 0.778620970 -0.214046520 0.874807000 O1 O -0.043549390 0.614026040 0.558732650 O2 O 0.228500010 -0.119732880 0.577951030 O3 O -0.325129250 -0.115251440 0.536342660 #END data_TH1_00338 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 28.9576 _cell_length_b 16.8041 _cell_length_c 11.9578 _cell_angle_alpha 90.0 _cell_angle_beta 61.5193 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.146987520 0.370470880 0.917008890 C2 C 0.206500920 0.284994320 0.395795950 C3 C 0.075092020 0.598694950 0.937878990 C4 C 0.146435710 0.267532440 0.756453080 C5 C 0.161618600 0.248934930 0.628572840 C6 C -0.024462580 0.635392820 1.135163290 C7 C 0.146403210 0.504750180 0.837336590 C8 C 0.052725070 0.678542060 0.939068670 C9 C 0.190269860 0.303944430 0.530993970 C10 C 0.046886740 0.542541360 1.033876840 C11 C 0.162685480 0.156403210 0.473932270 C12 C 0.203608130 0.377960100 0.562756050 C13 C 0.199551290 0.392533320 0.909610480 C14 C 0.068482970 0.467006010 1.031808520 C15 C 0.199921610 0.473191190 0.738429440 C16 C 0.188821130 0.396214960 0.687515240 C17 C 0.268508610 0.389973080 0.966989230 C18 C 0.160060880 0.340434560 0.784593220 C19 C 0.219056670 0.363348190 0.986362240 C20 C 0.117665760 0.448908360 0.934327630 C21 C 0.349763610 0.474042580 0.849402130 C22 C 0.125263620 0.578446000 0.839513080 C23 C 0.276594000 0.474258650 0.793827980 C24 C 0.228334370 0.448343090 0.812602550 C25 C 0.297572130 0.445530620 0.870724050 C26 C 0.337085030 0.386503570 1.026061970 C27 C 0.000564770 0.692067610 1.045859470 C28 C 0.190253320 0.206571520 0.375644780 C29 C 0.367015280 0.439797200 0.935268710 N1 N -0.002479250 0.562638240 1.130554370 N2 N 0.148538120 0.176150910 0.597029230 N3 N 0.289250830 0.361812740 1.042523670 H1 H 0.124795680 0.327412250 0.991869010 H2 H -0.022591070 0.522367650 1.199146520 H3 H 0.124329290 0.224660990 0.831049000 H4 H 0.128033430 0.136882270 0.667003230 H5 H 0.225674590 0.419001510 0.485454110 H6 H 0.046392520 0.424097310 1.106354450 H7 H 0.222076230 0.516186960 0.663683160 H8 H 0.196940290 0.320463010 1.060925600 H9 H 0.145967790 0.622988350 0.767048990 H10 H 0.299934500 0.516982960 0.720562670 H11 H 0.268387150 0.322063040 1.111348470 H12 H 0.404698140 0.458163660 0.924628480 H13 H 0.200857260 0.189211770 0.279279240 H14 H -0.017874890 0.749061890 1.052144860 H15 H 0.150279370 0.097917070 0.460818610 H16 H -0.063215990 0.644353680 1.215162380 H17 H 0.349244810 0.360424140 1.090711420 O1 O 0.076691890 0.728310260 0.856224090 O2 O 0.375698890 0.522476850 0.766000540 O3 O 0.231479630 0.332164580 0.309362300 #END data_TH1_00339 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,1/2+y,1/2-z 4 1/2-x,-y,1/2+z _cell_length_a 6.9053 _cell_length_b 14.7534 _cell_length_c 27.2605 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.428427790 0.000166970 0.145875480 C2 C 0.033470360 0.299785000 0.051237320 C3 C 0.141782950 -0.224280210 0.075065950 C4 C 0.446846670 0.152034930 0.098451750 C5 C 0.345605430 0.223699060 0.075794260 C6 C 0.351229010 -0.364595820 0.031769820 C7 C 0.138617080 -0.082473430 0.119337700 C8 C 0.033431260 -0.299517080 0.051311720 C9 C 0.141809670 0.224572190 0.075017620 C10 C 0.345578190 -0.223410760 0.075840780 C11 C 0.351279060 0.364818750 0.031662300 C12 C 0.040057190 0.152808500 0.097198900 C13 C 0.340287130 0.000172850 0.197274470 C14 C 0.446828370 -0.151727160 0.098476950 C15 C 0.051721650 0.000171280 0.144936920 C16 C 0.138625960 0.082806270 0.119327800 C17 C 0.337447080 0.000134830 0.285361850 C18 C 0.343298450 0.082757780 0.119852930 C19 C 0.441302880 0.000154490 0.240828640 C20 C 0.343288630 -0.082427900 0.119860930 C21 C 0.022538220 0.000117940 0.332126550 C22 C 0.040039280 -0.152495700 0.097229420 C23 C 0.034490310 0.000160710 0.240293460 C24 C 0.135612060 0.000175130 0.196793450 C25 C 0.133621130 0.000138830 0.285395990 C26 C 0.337969910 0.000077800 0.373581620 C27 C 0.155535280 -0.369549280 0.029741700 C28 C 0.155585920 0.369773660 0.029630490 C29 C 0.142096880 0.000078730 0.376185870 N1 N 0.445308230 -0.294146400 0.053997900 N2 N 0.445347280 0.294403630 0.053925470 N3 N 0.434609450 0.000103920 0.329804010 H1 H 0.586341520 0.000163280 0.146266850 H2 H 0.591126240 -0.293386730 0.054596090 H3 H 0.604140060 0.152003410 0.098848520 H4 H 0.591165220 0.293637620 0.054522070 H5 H -0.116745580 0.155471410 0.095972750 H6 H 0.604121830 -0.151702110 0.098875610 H7 H -0.105953150 0.000171680 0.144542540 H8 H 0.598597060 0.000144710 0.241205600 H9 H -0.116764150 -0.155164370 0.096011250 H10 H -0.122409870 0.000156150 0.241566050 H11 H 0.580455040 0.000100090 0.329693060 H12 H 0.069866050 0.000049140 0.411389800 H13 H 0.085422730 0.426374600 0.011745840 H14 H 0.085364520 -0.426176740 0.011883750 H15 H 0.444369270 0.416160540 0.015828340 H16 H 0.444311520 -0.415963720 0.015957610 H17 H 0.429184760 0.000050590 0.405907500 O1 O -0.144228050 -0.301494820 0.050240390 O2 O -0.155193340 0.000092820 0.332927060 O3 O -0.144188420 0.301763570 0.050161330 #END data_TH1_00340 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 3/4-y,1/4+x,1/4+z 3 -x,1/2-y,+z 4 1/4+y,1/4-x,1/4+z 5 1/2+x,1/2+y,1/2+z 6 1/4-y,3/4+x,3/4+z 7 1/2-x,-y,1/2+z 8 3/4+y,3/4-x,3/4+z 9 -x,-y,-z 10 1/4+y,3/4-x,3/4-z 11 +x,1/2+y,-z 12 3/4-y,3/4+x,3/4-z 13 1/2-x,1/2-y,1/2-z 14 3/4+y,1/4-x,1/4-z 15 1/2+x,+y,1/2-z 16 1/4-y,1/4+x,1/4-z _cell_length_a 45.7197 _cell_length_b 45.7197 _cell_length_c 6.9169 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.498501270 0.098161360 -0.066701970 C2 C 0.543810420 -0.004860230 0.320077040 C3 C 0.547987090 0.165010090 0.227788900 C4 C 0.521358250 0.046438570 -0.088883440 C5 C 0.532201590 0.021781700 0.010389870 C6 C 0.578729360 0.207683080 0.023928410 C7 C 0.516817160 0.122356320 0.225675050 C8 C 0.564573980 0.187391400 0.338748930 C9 C 0.532431680 0.021022060 0.213806830 C10 C 0.547697590 0.165210610 0.024318290 C11 C 0.553467970 -0.026308750 0.001200610 C12 C 0.521674890 0.045252310 0.317174270 C13 C 0.467946380 0.101273570 0.020275890 C14 C 0.531889870 0.143882370 -0.079420690 C15 C 0.498687820 0.097305460 0.309344340 C16 C 0.511084540 0.069336490 0.220527270 C17 C 0.415728650 0.106935180 0.021391370 C18 C 0.510975790 0.069817310 0.016214430 C19 C 0.442228190 0.104288710 -0.081408240 C20 C 0.516706260 0.122806830 0.021360260 C21 C 0.387699150 0.109279030 0.334820500 C22 C 0.532256900 0.143191140 0.326684500 C23 C 0.442146020 0.103394620 0.324682380 C24 C 0.468030600 0.100810400 0.224591870 C25 C 0.415508280 0.106506320 0.224849670 C26 C 0.363436420 0.112618470 0.019148050 C27 C 0.579911540 0.208729260 0.219463560 C28 C 0.554308310 -0.028441250 0.196427130 C29 C 0.361700430 0.112372390 0.214617620 N1 N 0.563199350 0.186709430 -0.072606160 N2 N 0.542807960 -0.002092970 -0.090943740 N3 N 0.389480740 0.110003230 -0.076463260 H1 H 0.498424350 0.098520620 -0.224339000 H2 H 0.562961480 0.186811590 -0.218197020 H3 H 0.521278490 0.046805790 -0.245900490 H4 H 0.542623980 -0.001501500 -0.236487050 H5 H 0.522155400 0.043988750 0.473635970 H6 H 0.531807030 0.144231570 -0.236439590 H7 H 0.498766870 0.096947570 0.466743030 H8 H 0.442159420 0.104647690 -0.238426350 H9 H 0.532917790 0.143638390 0.483312470 H10 H 0.441237860 0.103146970 0.481275440 H11 H 0.389689750 0.110304840 -0.222044050 H12 H 0.340762470 0.114489760 0.286031730 H13 H 0.562875920 -0.047894140 0.265053490 H14 H 0.592394580 0.225600020 0.291617570 H15 H 0.561162750 -0.043598700 -0.093009150 H16 H 0.589977310 0.223342190 -0.067080490 H17 H 0.344364780 0.114894910 -0.072533200 O1 O 0.565103390 0.187582460 0.516170900 O2 O 0.387051090 0.108963750 0.512217300 O3 O 0.544205230 -0.005938590 0.497375540 #END data_TH1_00341 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 11.4622 _cell_length_b 19.3053 _cell_length_c 25.9431 _cell_angle_alpha 90.0 _cell_angle_beta 26.6271 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.765480760 0.130228970 0.773978040 C2 C -0.273722430 0.034473700 1.234928090 C3 C 0.731288860 0.336468530 0.851121280 C4 C 0.467209790 0.036798860 0.932329980 C5 C 0.211562490 0.015287120 1.044922290 C6 C 1.116089600 0.385588530 0.765495630 C7 C 0.560301940 0.244007920 0.865854510 C8 C 0.707026680 0.408119590 0.881185090 C9 C -0.003243460 0.056623000 1.116049300 C10 C 0.943240150 0.294046500 0.781025580 C11 C -0.077608840 -0.069177080 1.196064620 C12 C 0.040461560 0.119880710 1.073261810 C13 C 0.748394960 0.142848440 0.722694120 C14 C 0.964295400 0.226185930 0.753051170 C15 C 0.371779260 0.207587060 0.903716800 C16 C 0.289837600 0.140960510 0.963396050 C17 C 0.873554370 0.134107190 0.584314930 C18 C 0.503841630 0.098957360 0.892854970 C19 C 0.916946280 0.117520110 0.619404320 C20 C 0.774148380 0.201946540 0.795372220 C21 C 0.613595390 0.193742050 0.617551940 C22 C 0.540078780 0.310228590 0.893064470 C23 C 0.492472940 0.201008940 0.758756110 C24 C 0.534527980 0.184876240 0.793139070 C25 C 0.661317760 0.175905100 0.653657020 C26 C 1.002439650 0.124674050 0.444570230 C27 C 0.917436830 0.429028210 0.832405500 C28 C -0.292480100 -0.031914680 1.268826850 C29 C 0.802227140 0.164570030 0.507137840 N1 N 1.131102790 0.320011470 0.739879790 N2 N 0.167950870 -0.046931040 1.087275080 N3 N 1.039403880 0.109482780 0.480925150 H1 H 0.930518970 0.097802150 0.719594210 H2 H 1.282595140 0.289567580 0.689737360 H3 H 0.631655300 0.004516050 0.878132390 H4 H 0.321937400 -0.076423550 1.036234900 H5 H -0.128984620 0.150510310 1.130156880 H6 H 1.128651160 0.193867640 0.698883980 H7 H 0.206990900 0.239967250 0.958022100 H8 H 1.081328220 0.085225690 0.565250640 H9 H 0.379367970 0.344181550 0.946801080 H10 H 0.330922750 0.233056450 0.810158190 H11 H 1.191143390 0.079584500 0.431444420 H12 H 0.778225840 0.175667090 0.476031380 H13 H -0.484173000 -0.050915490 1.354400960 H14 H 0.911058810 0.480620430 0.851125630 H15 H -0.087690240 -0.118599330 1.219711310 H16 H 1.274103090 0.400201780 0.728503210 H17 H 1.144475190 0.102552870 0.362371230 O1 O 0.523677820 0.445903680 0.942197680 O2 O 0.429697240 0.230124920 0.676780700 O3 O -0.463551480 0.069791540 1.298282400 #END data_TH1_00342 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 +x,-y,1/2+z _cell_length_a 8.3638 _cell_length_b 10.765 _cell_length_c 30.7763 _cell_angle_alpha 90.0 _cell_angle_beta 28.3158 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.835537120 0.911364170 0.018135410 C2 C -0.296813010 0.672692570 0.374096800 C3 C 0.388081000 1.266399860 0.095220850 C4 C 0.598116890 0.790465420 0.140942890 C5 C 0.316835680 0.733382130 0.227874950 C6 C 0.706642010 1.488490180 0.040975200 C7 C 0.387099720 1.042029210 0.095093920 C8 C 0.219242820 1.385391300 0.124276600 C9 C 0.001593700 0.732608770 0.282316470 C10 C 0.701816980 1.265102920 0.041508060 C11 C 0.078502480 0.621081140 0.345055420 C12 C -0.029446180 0.789700450 0.248804480 C13 C 0.846690460 0.846383660 -0.028636950 C14 C 0.859651540 1.151719450 0.014335670 C15 C 0.255627760 0.911223790 0.117423000 C16 C 0.244805570 0.845462810 0.163977160 C17 C 1.092959810 0.735595350 -0.147378450 C18 C 0.559965620 0.845574880 0.109992260 C19 C 1.125396760 0.791962480 -0.113995680 C20 C 0.702172030 1.042031810 0.041151020 C21 C 0.743466970 0.675680150 -0.128873770 C22 C 0.233431710 1.152781920 0.121547340 C23 C 0.500500450 0.791207140 -0.007421150 C24 C 0.531691690 0.846271070 0.025269550 C25 C 0.780726140 0.734835560 -0.094390800 C26 C 1.344775110 0.624674850 -0.267182370 C27 C 0.405270500 1.496249600 0.092578030 C28 C -0.231408090 0.617060470 0.400791890 C29 C 1.052041970 0.620713010 -0.219750860 N1 N 0.853389840 1.377062970 0.015707750 N2 N 0.346595370 0.677149950 0.261044910 N3 N 1.368298350 0.680058470 -0.232944110 H1 H 1.078628590 0.911427840 -0.023483540 H2 H 1.077877990 1.375916300 -0.022726490 H3 H 0.840297100 0.790553250 0.099466430 H4 H 0.572392250 0.677819860 0.221977100 H5 H -0.275499230 0.787528090 0.292374620 H6 H 1.101788510 1.151737630 -0.027119790 H7 H 0.012896670 0.911168640 0.158982500 H8 H 1.367503080 0.792049380 -0.155436420 H9 H -0.008009990 1.156940740 0.162885150 H10 H 0.263702750 0.789063350 0.031673980 H11 H 1.591468650 0.680712130 -0.270741930 H12 H 1.041533570 0.576205440 -0.248713640 H13 H -0.438523010 0.571996700 0.466888160 H14 H 0.295691700 1.585822770 0.111457690 H15 H 0.131905720 0.580262770 0.363703070 H16 H 0.848512010 1.569804350 0.016796190 H17 H 1.576528970 0.584356370 -0.334766920 O1 O -0.054333920 1.388470760 0.171129550 O2 O 0.473423630 0.674081980 -0.083727000 O3 O -0.573807910 0.671072350 0.422604520 #END data_TH1_00343 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 +x,-y,1/2+z 3 1/2+x,1/2+y,+z 4 1/2+x,1/2-y,1/2+z _cell_length_a 10.4984 _cell_length_b 18.2345 _cell_length_c 14.9672 _cell_angle_alpha 90.0 _cell_angle_beta 110.2185 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.424629390 0.877834900 0.542828720 C2 C 0.268256600 1.131223350 0.715275350 C3 C 0.321663160 0.705218940 0.702940250 C4 C 0.291996920 1.000046270 0.523054780 C5 C 0.256236720 1.060845820 0.567622430 C6 C 0.162412270 0.586241010 0.612488320 C7 C 0.431689270 0.819524900 0.692125940 C8 C 0.290174480 0.647705550 0.762624490 C9 C 0.305267300 1.067353740 0.667478770 C10 C 0.272564880 0.700116980 0.602946580 C11 C 0.135691410 1.174733750 0.554858610 C12 C 0.390668430 1.012253160 0.722443190 C13 C 0.579499720 0.880122650 0.584682190 C14 C 0.303073510 0.754970600 0.547053740 C15 C 0.516602240 0.888563630 0.727522130 C16 C 0.425672530 0.952872810 0.679068320 C17 C 0.807776810 0.879786310 0.583756250 C18 C 0.375742590 0.947006360 0.578723690 C19 C 0.666704550 0.877041820 0.534015950 C20 C 0.381751280 0.813734360 0.591774390 C21 C 1.007500970 0.888529870 0.736900020 C22 C 0.401814560 0.765933280 0.746563620 C23 C 0.767263690 0.888627140 0.733457380 C24 C 0.629545880 0.885951680 0.685030570 C25 C 0.858940970 0.885590330 0.683674650 C26 C 1.035553910 0.879338380 0.581179770 C27 C 0.206390660 0.587822920 0.708866030 C28 C 0.179301110 1.184309750 0.650453580 C29 C 1.091364920 0.884902270 0.677132020 N1 N 0.193708310 0.640304760 0.560219050 N2 N 0.172185130 1.115147750 0.513719060 N3 N 0.898241690 0.876801140 0.534956620 H1 H 0.386069470 0.873335960 0.465406170 H2 H 0.158686050 0.636765030 0.488660330 H3 H 0.253607390 0.995542500 0.445938400 H4 H 0.137214060 1.110377110 0.442280910 H5 H 0.426697040 1.018869630 0.799133090 H6 H 0.264686760 0.750512460 0.469932790 H7 H 0.555094640 0.893053130 0.804827900 H8 H 0.628262860 0.872555660 0.456897990 H9 H 0.438057150 0.768248180 0.823674710 H10 H 0.809868590 0.893083300 0.810339870 H11 H 0.861408230 0.872647750 0.463463360 H12 H 1.200411580 0.886779650 0.711615720 H13 H 0.148629100 1.232050880 0.680850040 H14 H 0.179892410 0.544211150 0.748208090 H15 H 0.069598580 1.213576540 0.505586240 H16 H 0.100099250 0.542217480 0.571331000 H17 H 1.096208010 0.876578590 0.535614720 O1 O 0.331997560 0.651170820 0.849901130 O2 O 1.054107130 0.893564360 0.824008550 O3 O 0.309924170 1.137880570 0.802239390 #END data_TH1_00344 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 1/2-x,1/2+y,-z 4 -x,-y,+z _cell_length_a 30.6315 _cell_length_b 14.308 _cell_length_c 6.9134 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.871011710 0.166376380 0.772622820 C2 C 0.706554900 0.120927550 0.367768670 C3 C 0.920877940 0.409777800 0.478044600 C4 C 0.787104620 0.145002200 0.785738160 C5 C 0.747783570 0.134086980 0.682138160 C6 C 0.951077710 0.564896860 0.682020630 C7 C 0.889831370 0.254603510 0.480132430 C8 C 0.937630980 0.491256080 0.367051120 C9 C 0.747815490 0.132405800 0.478580320 C10 C 0.920173280 0.410384590 0.681603710 C11 C 0.669824400 0.114193430 0.682894490 C12 C 0.787700530 0.141792310 0.379456670 C13 C 0.898757780 0.087018770 0.690528090 C14 C 0.904221100 0.332725890 0.785374550 C15 C 0.871956250 0.163506150 0.396411730 C16 C 0.826109270 0.152455520 0.480329660 C17 C 0.945758190 -0.047263100 0.697812280 C18 C 0.825621960 0.154020370 0.684734860 C19 C 0.921603280 0.021792410 0.796385800 C20 C 0.889306810 0.256113120 0.684536600 C21 C 0.971912570 -0.122129960 0.388779810 C22 C 0.905414360 0.330461110 0.379092260 C23 C 0.922877820 0.017962600 0.390162790 C24 C 0.899286420 0.085415240 0.486125330 C25 C 0.946557620 -0.049643270 0.494316440 C26 C 0.992823610 -0.181696670 0.708469120 C27 C 0.952657320 0.568817310 0.486401410 C28 C 0.667582280 0.111994930 0.487286790 C29 C 0.994964280 -0.187901860 0.513208750 N1 N 0.935411220 0.488541260 0.778583680 N2 N 0.708481200 0.124855840 0.779289090 N3 N 0.969096870 -0.113879240 0.799924750 H1 H 0.870615390 0.167583880 0.930328780 H2 H 0.934877360 0.488823650 0.924237920 H3 H 0.786724290 0.146211600 0.942825370 H4 H 0.708534660 0.126083690 0.924941330 H5 H 0.786622270 0.140226230 0.222767020 H6 H 0.903819960 0.333897460 0.942462100 H7 H 0.872351330 0.162308000 0.238943960 H8 H 0.921204000 0.023018580 0.953471510 H9 H 0.906395720 0.332178430 0.222396770 H10 H 0.924160780 0.014235360 0.233659900 H11 H 0.968479070 -0.112043660 0.945524170 H12 H 1.014026470 -0.242369630 0.445137810 H13 H 0.636494120 0.103469880 0.415246140 H14 H 0.965233990 0.630240560 0.414226450 H15 H 0.641230330 0.107655980 0.774075520 H16 H 0.962090740 0.621813390 0.773078730 H17 H 1.009722410 -0.229913940 0.803251660 O1 O 0.938504390 0.492084530 0.189550770 O2 O 0.973031710 -0.125362570 0.211424640 O3 O 0.705900640 0.119317610 0.190272880 #END data_TH1_00345 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 1/2-x,1/2+y,-z 4 -x,-y,+z _cell_length_a 21.6401 _cell_length_b 19.615 _cell_length_c 6.9154 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.230149160 0.664188510 0.954050240 C2 C 0.286755980 0.917638700 0.560195790 C3 C 0.356605750 0.529381870 0.660229810 C4 C 0.259213270 0.792104530 0.972711830 C5 C 0.272746790 0.852744820 0.871743970 C6 C 0.436320970 0.444126480 0.864627630 C7 C 0.276403920 0.615019920 0.661863860 C8 C 0.398959310 0.484219550 0.549491180 C9 C 0.272561150 0.853992040 0.668244950 C10 C 0.356467070 0.529395510 0.863759270 C11 C 0.299778100 0.971650330 0.877657860 C12 C 0.258664210 0.793779520 0.566512630 C13 C 0.167484210 0.644691710 0.868684360 C14 C 0.316099770 0.572426590 0.967286970 C15 C 0.229505690 0.665140020 0.577889400 C16 C 0.245446830 0.734547210 0.664814700 C17 C 0.060798370 0.611011330 0.870365390 C18 C 0.245786700 0.733991050 0.869190860 C19 C 0.115217850 0.627878660 0.971774220 C20 C 0.276728470 0.614532480 0.866240660 C21 C 0.002679000 0.593623800 0.558350420 C22 C 0.315833230 0.572984350 0.561060960 C23 C 0.113943310 0.628724560 0.565575080 C24 C 0.167099590 0.645197590 0.664307060 C25 C 0.059793550 0.611320300 0.666862310 C26 C -0.046028360 0.577261360 0.875410450 C27 C 0.438780980 0.441625650 0.669049930 C28 C 0.300386010 0.976316230 0.682256980 C29 C -0.050107620 0.576573640 0.679979530 N1 N 0.396645290 0.486432200 0.960952760 N2 N 0.286454230 0.912075170 0.971466000 N3 N 0.007440750 0.593855950 0.969653250 H1 H 0.230421760 0.663789070 1.111735230 H2 H 0.396467240 0.486524700 1.106585300 H3 H 0.259481620 0.791683870 1.129777250 H4 H 0.286563980 0.911064960 1.117071220 H5 H 0.258909580 0.796419230 0.409941360 H6 H 0.316355250 0.572046120 1.124353560 H7 H 0.229238490 0.665537870 0.420442740 H8 H 0.115506110 0.627481280 1.128839770 H9 H 0.317067920 0.571765430 0.404394540 H10 H 0.111661870 0.628480670 0.408987210 H11 H 0.008264720 0.593667220 1.115263340 H12 H -0.093077510 0.563214260 0.609667250 H13 H 0.311108530 1.024191120 0.612294800 H14 H 0.470687180 0.407608180 0.597065780 H15 H 0.309773630 1.014682860 0.970703480 H16 H 0.465535250 0.412875270 0.955838130 H17 H -0.084741170 0.564747470 0.968138880 O1 O 0.399788220 0.483476820 0.372021560 O2 O 0.000874760 0.593578030 0.380939420 O3 O 0.286849210 0.919758810 0.382796910 #END data_TH1_00346 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,1/2+z 3 1/2-x,1/2+y,1/2+z 4 1/2+x,1/2-y,+z _cell_length_a 24.3158 _cell_length_b 18.5137 _cell_length_c 6.9171 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.877197770 0.319689890 0.396673670 C2 C 0.669093970 0.278413410 0.002232390 C3 C 0.931617090 0.515979960 0.120405970 C4 C 0.772285920 0.296517470 0.414901340 C5 C 0.722489700 0.286719680 0.313797900 C6 C 0.966652220 0.634690660 0.335534320 C7 C 0.896749820 0.393866850 0.111065870 C8 C 0.949835820 0.581890450 0.015557360 C9 C 0.721358340 0.288679880 0.110423060 C10 C 0.931930990 0.513139170 0.323741550 C11 C 0.624947330 0.265346000 0.319320010 C12 C 0.770693540 0.300583190 0.008953410 C13 C 0.913753390 0.261937160 0.305197930 C14 C 0.914573740 0.450351960 0.421657610 C15 C 0.876214610 0.323563750 0.020747610 C16 C 0.819332450 0.310159780 0.107388400 C17 C 0.976547630 0.161879740 0.296361500 C18 C 0.819899070 0.308061170 0.311637050 C19 C 0.944886240 0.211700400 0.403054080 C20 C 0.897271050 0.391722760 0.315311620 C21 C 1.009623160 0.111095960 -0.021135020 C22 C 0.913707410 0.455192740 0.015744080 C23 C 0.944164700 0.215339440 -0.002948710 C24 C 0.913239840 0.264009090 0.100944720 C25 C 0.976401120 0.163359070 0.092920650 C26 C 1.039447910 0.061656410 0.290872940 C27 C 0.967364590 0.640963860 0.140461360 C28 C 0.621016410 0.266604540 0.124026860 C29 C 1.041141140 0.060157450 0.095194830 N1 N 0.949576210 0.573045800 0.426348390 N2 N 0.673871600 0.275012720 0.413263090 N3 N 1.008316010 0.110669030 0.390311350 H1 H 0.877609320 0.318069280 0.554260580 H2 H 0.949767610 0.570893750 0.571831460 H3 H 0.772713840 0.294909460 0.571869340 H4 H 0.674776430 0.273635250 0.558780230 H5 H 0.768442500 0.301797150 -0.147527100 H6 H 0.914976490 0.448713170 0.578624290 H7 H 0.875802660 0.325187650 -0.136600550 H8 H 0.945289850 0.210103890 0.560023710 H9 H 0.913959160 0.459098230 -0.140618670 H10 H 0.944943740 0.215065830 -0.159637210 H11 H 1.008359620 0.109709300 0.535887290 H12 H 1.066184540 0.020707250 0.020703050 H13 H 0.581702490 0.258781230 0.053953170 H14 H 0.981101310 0.690463240 0.072904160 H15 H 0.589693430 0.256638700 0.412166910 H16 H 0.979518850 0.677983710 0.430663260 H17 H 1.062574530 0.024256480 0.379712170 O1 O 0.949851330 0.585434630 -0.161647050 O2 O 1.010058110 0.111524570 -0.198582650 O3 O 0.667253190 0.279958910 -0.175059440 #END data_TH1_00347 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 +x,-y,1/2+z _cell_length_a 13.3837 _cell_length_b 16.3476 _cell_length_c 13.436 _cell_angle_alpha 90.0 _cell_angle_beta 29.8886 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.189194050 0.752290780 0.576855170 C2 C 0.745916470 0.959552580 0.311353430 C3 C 0.505179780 0.522448100 0.320611740 C4 C 0.253636210 0.858136950 0.661014720 C5 C 0.393547340 0.907683980 0.590737680 C6 C 0.315616480 0.380166210 0.549281670 C7 C 0.489083830 0.666993920 0.298139770 C8 C 0.623304630 0.445364650 0.222432690 C9 C 0.597005450 0.907557330 0.387200420 C10 C 0.302080530 0.524069020 0.524408400 C11 C 0.464864250 1.005979010 0.657525630 C12 C 0.659229490 0.857206150 0.254326790 C13 C 0.220737000 0.778650580 0.441663320 C14 C 0.191501330 0.597509350 0.615957290 C15 C 0.564405300 0.750932370 0.199935720 C16 C 0.522888890 0.808805730 0.322651380 C17 C 0.127561190 0.824129710 0.358600450 C18 C 0.319002620 0.809512010 0.527419100 C19 C 0.072931720 0.801376250 0.503304080 C20 C 0.285219780 0.667779910 0.502922200 C21 C 0.389401620 0.847547230 0.000213590 C22 C 0.596773030 0.595258090 0.209036360 C23 C 0.477608980 0.800157840 0.095825780 C24 C 0.424568320 0.777927420 0.236846020 C25 C 0.329988080 0.823676210 0.154165850 C26 C 0.030896870 0.869668770 0.278786640 C27 C 0.511198840 0.374412280 0.354145480 C28 C 0.662476480 1.008724970 0.463861780 C29 C 0.222622690 0.870559240 0.079986790 N1 N 0.212352600 0.452319980 0.633827950 N2 N 0.332763320 0.957283210 0.721153460 N3 N -0.017386640 0.847294500 0.415566470 H1 H 0.031908840 0.752857540 0.734859910 H2 H 0.067012980 0.453620430 0.779627460 H3 H 0.096955620 0.858681170 0.818388320 H4 H 0.187113480 0.957273740 0.866728260 H5 H 0.816864710 0.858492340 0.098590370 H6 H 0.034830190 0.598103070 0.773337640 H7 H 0.721455790 0.750361810 0.042172830 H8 H -0.083723600 0.801928890 0.660699720 H9 H 0.753309780 0.591973690 0.052501890 H10 H 0.632072510 0.800446210 -0.062678910 H11 H -0.162137050 0.847573460 0.561926200 H12 H 0.256002750 0.888556990 -0.024508710 H13 H 0.763235630 1.047885840 0.418172660 H14 H 0.588778850 0.316432210 0.291644540 H15 H 0.400151140 1.042067110 0.772906320 H16 H 0.229881120 0.328136310 0.649413730 H17 H -0.094939330 0.886561920 0.340821430 O1 O 0.800539140 0.442700410 0.044951860 O2 O 0.565067470 0.847525520 -0.178754740 O3 O 0.923964660 0.960280610 0.134463700 #END data_TH1_00348 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 +z,+x,+y 3 +y,+z,+x 4 -x,-y,-z 5 -z,-x,-y 6 -y,-z,-x _cell_length_a 27.3865 _cell_length_b 27.3865 _cell_length_c 27.3865 _cell_angle_alpha 119.2994 _cell_angle_beta 119.2994 _cell_angle_gamma 119.2994 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.156443350 0.074859290 0.466450790 C2 C -0.344345010 -0.262957210 0.174108010 C3 C -0.112176100 -0.158243360 0.079894500 C4 C 0.121866480 0.121489600 0.535832720 C5 C -0.004709920 0.033941980 0.459167040 C6 C 0.109689380 0.083338080 0.225014380 C7 C -0.127278410 -0.194599740 0.140736610 C8 C -0.214516530 -0.248613380 -0.061887290 C9 C -0.209411660 -0.168993820 0.256644030 C10 C 0.092146860 0.044651180 0.283102820 C11 C -0.048330490 0.065893980 0.512245150 C12 C -0.286395230 -0.283760030 0.131256880 C13 C 0.089950540 -0.047701780 0.388245240 C14 C 0.187667520 0.128769840 0.416215420 C15 C -0.221377810 -0.300552820 0.091555040 C16 C -0.163080800 -0.198564620 0.205821120 C17 C 0.124502480 -0.109791000 0.401633350 C18 C 0.042213930 0.005395690 0.409494610 C19 C 0.209648980 0.023838460 0.496746300 C20 C 0.077994230 0.009358660 0.344445860 C21 C -0.171151520 -0.455603340 0.096989730 C22 C -0.220257460 -0.276445840 0.011033730 C23 C -0.198165010 -0.381898530 0.091977550 C24 C -0.115318060 -0.251693210 0.184559120 C25 C -0.079697120 -0.313281390 0.198887450 C26 C 0.162483990 -0.168611860 0.418383530 C27 C -0.086163860 -0.110527770 0.028026040 C28 C -0.246331300 -0.128207430 0.319158060 C29 C -0.032656010 -0.365892130 0.224021010 N1 N 0.198119610 0.160602640 0.350432600 N2 N 0.070621290 0.146516370 0.582194700 N3 N 0.240719840 -0.042694400 0.506459940 H1 H 0.314824030 0.232232000 0.623604490 H2 H 0.344303990 0.305743420 0.495892890 H3 H 0.279633940 0.278240100 0.692359380 H4 H 0.217135470 0.291694890 0.727053890 H5 H -0.444593280 -0.439526230 -0.023898470 H6 H 0.345423600 0.285517800 0.572764760 H7 H -0.379519660 -0.457684920 -0.065362840 H8 H 0.367404120 0.180602520 0.653278650 H9 H -0.377297710 -0.432089670 -0.146220040 H10 H -0.354822150 -0.539378600 -0.063864630 H11 H 0.386796260 0.102969300 0.651516370 H12 H -0.090075170 -0.461676350 0.158644040 H13 H -0.336481370 -0.187579550 0.268355240 H14 H -0.151779760 -0.167198540 -0.067362130 H15 H 0.027092810 0.168235210 0.622144010 H16 H 0.207365780 0.188130550 0.294468510 H17 H 0.267598920 -0.099301990 0.515063190 O1 O -0.392539640 -0.425191810 -0.239588140 O2 O -0.348875520 -0.633560080 -0.079669320 O3 O -0.523226670 -0.439627260 -0.002035390 #END data_TH1_00349 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 19.5244 _cell_length_b 16.9304 _cell_length_c 18.8969 _cell_angle_alpha 90.0 _cell_angle_beta 121.2009 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.390715470 0.884174850 0.747962430 C2 C 0.264109470 0.573192810 0.616642880 C3 C 0.416634730 0.864044350 0.988249150 C4 C 0.397898900 0.755496530 0.677966510 C5 C 0.365409720 0.680211610 0.646667570 C6 C 0.559694170 0.902927420 1.132361570 C7 C 0.340117180 0.852353340 0.839334930 C8 C 0.421308820 0.855687750 1.068976480 C9 C 0.298891710 0.652476310 0.649463090 C10 C 0.482696830 0.890956160 0.984139900 C11 C 0.368381260 0.559079960 0.581839360 C12 C 0.265122040 0.700964880 0.683996750 C13 C 0.317331540 0.937258880 0.700478480 C14 C 0.477588230 0.898666340 0.907248010 C15 C 0.267753170 0.834289580 0.753874390 C16 C 0.296753830 0.774457990 0.714577180 C17 C 0.240277350 1.047420010 0.617159210 C18 C 0.363560880 0.801602520 0.711385550 C19 C 0.312884140 1.004969320 0.657914850 C20 C 0.406900860 0.879451050 0.836074120 C21 C 0.096396640 1.065381080 0.577105400 C22 C 0.345211590 0.844868100 0.914437320 C23 C 0.179680790 0.951696630 0.663845270 C24 C 0.250497690 0.910191110 0.703663280 C25 C 0.173276790 1.021107500 0.619843740 C26 C 0.164218640 1.158190970 0.533684120 C27 C 0.498448900 0.877415250 1.140632070 C28 C 0.304539090 0.528894190 0.582633660 C29 C 0.097610660 1.136132550 0.533831870 N1 N 0.552906020 0.909780040 1.056883350 N2 N 0.398526650 0.632354200 0.612664440 N3 N 0.233799700 1.115752150 0.573815900 H1 H 0.442263050 0.905084850 0.745487520 H2 H 0.600100320 0.929025890 1.053797830 H3 H 0.449245300 0.776346220 0.675515800 H4 H 0.446122680 0.652317010 0.610732140 H5 H 0.213963080 0.677898150 0.685239650 H6 H 0.528918200 0.919491730 0.904752810 H7 H 0.216287540 0.813408240 0.756351420 H8 H 0.364242210 1.025784010 0.655466470 H9 H 0.295444700 0.824323670 0.919697380 H10 H 0.127030260 0.933009080 0.664737700 H11 H 0.281816280 1.134471710 0.571977660 H12 H 0.043460320 1.170972750 0.501493080 H13 H 0.282089110 0.470713400 0.557772860 H14 H 0.505688210 0.872623170 1.201220400 H15 H 0.399178400 0.527057830 0.556828910 H16 H 0.617424390 0.919331020 1.184864540 H17 H 0.166257560 1.210551900 0.501886940 O1 O 0.364381200 0.832305400 1.073854290 O2 O 0.037315070 1.043417610 0.578738230 O3 O 0.206147770 0.547940390 0.618538530 #END data_TH1_00350 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,-z _cell_length_a 22.0965 _cell_length_b 11.632 _cell_length_c 12.7317 _cell_angle_alpha 90.0 _cell_angle_beta 126.972 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.397500760 0.760482570 0.589292770 C2 C 0.294288740 0.681165520 0.907893550 C3 C 0.188049520 0.706719970 0.203199100 C4 C 0.388818250 0.829040260 0.773393960 C5 C 0.362774040 0.806704750 0.848895060 C6 C 0.134679890 0.866462790 0.002027390 C7 C 0.283596040 0.649019400 0.428071800 C8 C 0.115406460 0.682580350 0.072515850 C9 C 0.322033400 0.705649750 0.828866680 C10 C 0.229308220 0.807772570 0.225655440 C11 C 0.352378560 0.864763390 1.018760870 C12 C 0.307569400 0.626955920 0.732249750 C13 C 0.442664820 0.651624980 0.612269590 C14 C 0.298135110 0.829773890 0.349967030 C15 C 0.322317330 0.573065680 0.550336490 C16 C 0.332941980 0.648614880 0.658464500 C17 C 0.549184950 0.539269640 0.666680280 C18 C 0.373795420 0.750423480 0.679575370 C19 C 0.515464280 0.647348530 0.649607740 C20 C 0.324475070 0.750829680 0.449312490 C21 C 0.544135650 0.322716280 0.663641570 C22 C 0.216432310 0.627686970 0.306676480 C23 C 0.434854230 0.444350770 0.607837600 C24 C 0.401850700 0.549759680 0.591121430 C25 C 0.509164500 0.437180700 0.645941240 C26 C 0.656521300 0.428431270 0.721489370 C27 C 0.092270360 0.771054980 -0.026075630 C28 C 0.312923530 0.769335260 1.004467770 C29 C 0.621187700 0.327087260 0.703153810 N1 N 0.201232610 0.885391010 0.123634310 N2 N 0.376906480 0.884001110 0.944024990 N3 N 0.622302770 0.531945740 0.704160310 H1 H 0.429014280 0.839049600 0.605619180 H2 H 0.230848040 0.957639890 0.139921060 H3 H 0.420208090 0.907289980 0.789621730 H4 H 0.406064360 0.956255830 0.958183970 H5 H 0.276053480 0.549989600 0.719224550 H6 H 0.329544130 0.908021140 0.366274830 H7 H 0.290846140 0.494622070 0.534027960 H8 H 0.546836670 0.725623540 0.665853580 H9 H 0.183333830 0.550723870 0.286224030 H10 H 0.405560380 0.364195680 0.592637250 H11 H 0.650833520 0.605103410 0.718944780 H12 H 0.649779660 0.246590440 0.717635620 H13 H 0.294292130 0.756586750 1.065103900 H14 H 0.039857390 0.758557770 -0.123262740 H15 H 0.366758110 0.931178930 1.089972750 H16 H 0.118412920 0.933108970 -0.069924080 H17 H 0.713741230 0.433388420 0.750837430 O1 O 0.078593480 0.594989020 0.050993010 O2 O 0.510167220 0.232726470 0.645996800 O3 O 0.258651650 0.593570240 0.891882920 #END data_TH1_00351 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 17.9174 _cell_length_b 11.2921 _cell_length_c 24.7925 _cell_angle_alpha 90.0 _cell_angle_beta 85.2804 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.063521580 0.843972810 0.837810680 C2 C -0.056902420 0.386682810 0.906736830 C3 C 0.277293070 0.734614430 0.761163220 C4 C -0.045251850 0.692421490 0.841085430 C5 C -0.072576600 0.580550840 0.858548970 C6 C 0.326073960 0.808892520 0.656958760 C7 C 0.182466330 0.736065630 0.836272840 C8 C 0.351629840 0.693475770 0.737256370 C9 C -0.028679900 0.504850850 0.888103190 C10 C 0.232208560 0.809419440 0.732100640 C11 C -0.171154370 0.435464820 0.863220980 C12 C 0.043037210 0.542320280 0.900035260 C13 C 0.084099470 0.899260920 0.890835450 C14 C 0.161816040 0.847901800 0.755172640 C15 C 0.145772500 0.705712730 0.892372410 C16 C 0.069799140 0.651473460 0.883021900 C17 C 0.087026200 1.047808630 0.959940630 C18 C 0.025142330 0.726642520 0.853376140 C19 C 0.063176240 1.009865750 0.909971040 C20 C 0.137745560 0.811183000 0.806652330 C21 C 0.157029160 1.012971360 1.042629450 C22 C 0.251156350 0.698598910 0.813690290 C23 C 0.152011980 0.861367320 0.969266880 C24 C 0.128789500 0.824189440 0.920502910 C25 C 0.131542940 0.973918970 0.989885710 C26 C 0.089234830 1.197810840 1.028650080 C27 C 0.372140420 0.736988650 0.682699380 C28 C -0.131842280 0.358484520 0.891761760 C29 C 0.132083160 1.131171670 1.059431410 N1 N 0.258078400 0.844712040 0.680415880 N2 N -0.143124510 0.543424550 0.846856100 N3 N 0.066976160 1.158529570 0.980330800 H1 H 0.029043560 0.901928350 0.814936480 H2 H 0.225727270 0.898239900 0.659694320 H3 H -0.079575260 0.750175380 0.818298620 H4 H -0.174435680 0.597730440 0.825701690 H5 H 0.075438290 0.481989650 0.922847660 H6 H 0.127454090 0.905629950 0.732403270 H7 H 0.180200500 0.647840460 0.915208260 H8 H 0.028837310 1.067575160 0.887174810 H9 H 0.287192130 0.641009930 0.835000690 H10 H 0.186317340 0.806608850 0.993287720 H11 H 0.035121080 1.211254150 0.958836150 H12 H 0.148791000 1.164753120 1.097480440 H13 H -0.155563370 0.273700420 0.904124590 H14 H 0.425605250 0.710189540 0.663051540 H15 H -0.226894330 0.416080110 0.851733200 H16 H 0.340349570 0.842101550 0.616432200 H17 H 0.070167600 1.285800710 1.040464840 O1 O 0.391753660 0.628216260 0.761937950 O2 O 0.195886180 0.949864550 1.069333890 O3 O -0.019475700 0.319391030 0.932533970 #END data_TH1_00352 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,-y,1/2-z 3 -x,1/2+y,1/2-z 4 1/2-x,1/2-y,+z 5 -x,-y,-z 6 1/2-x,+y,1/2+z 7 +x,1/2-y,1/2+z 8 1/2+x,1/2+y,-z _cell_length_a 34.6767 _cell_length_b 11.3321 _cell_length_c 13.5758 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.876317560 0.820258880 0.869323720 C2 C 1.011768840 0.654992620 1.078505080 C3 C 0.863495720 1.163840850 1.002156050 C4 C 0.944863200 0.729699180 0.864294900 C5 C 0.977267410 0.690386960 0.917768670 C6 C 0.855282310 1.366560590 0.887761970 C7 C 0.871693840 0.952496950 1.011842420 C8 C 0.859196090 1.279376010 1.052914330 C9 C 0.977761720 0.696193040 1.021324090 C10 C 0.863446050 1.156221560 0.898675280 C11 C 1.040990310 0.606643750 0.918906610 C12 C 0.945415850 0.741870900 1.070970330 C13 C 0.843846170 0.748760800 0.916451980 C14 C 0.867538100 1.046191910 0.851322640 C15 C 0.876508490 0.831953690 1.060694530 C16 C 0.913764720 0.780284920 1.018901460 C17 C 0.788342530 0.622205760 0.921906530 C18 C 0.913639680 0.773957150 0.914924340 C19 C 0.816512050 0.683372230 0.867106910 C20 C 0.871593920 0.946073940 0.907869700 C21 C 0.758543090 0.563625920 1.084049040 C22 C 0.867694920 1.059962890 1.057932210 C23 C 0.816417280 0.695312130 1.073793980 C24 C 0.843931680 0.755073400 1.020430440 C25 C 0.788104860 0.627752430 1.025477100 C26 C 0.732754240 0.495387750 0.925657560 C27 C 0.855090710 1.380015220 0.986894520 C28 C 1.043322770 0.609778870 1.018462170 C29 C 0.730905200 0.497023190 1.025304000 N1 N 0.859309690 1.258600850 0.843981730 N2 N 1.009144720 0.645418590 0.869113060 N3 N 0.760441720 0.555659180 0.874559400 H1 H 0.876238340 0.815361380 0.789101650 H2 H 0.859281570 1.252942850 0.769947830 H3 H 0.944772820 0.724839980 0.784387110 H4 H 1.008729310 0.641352660 0.795013910 H5 H 0.946698910 0.745167330 1.150703520 H6 H 0.867460940 1.041271060 0.771417310 H7 H 0.876589040 0.836852370 1.140794910 H8 H 0.816439690 0.678518840 0.787198760 H9 H 0.867616040 1.068803510 1.137438230 H10 H 0.815447260 0.697797520 1.153576500 H11 H 0.760666040 0.551815750 0.800446550 H12 H 0.708643880 0.448414040 1.063608780 H13 H 1.068919780 0.578445530 1.055718090 H14 H 0.851853600 1.466630840 1.019316140 H15 H 1.064130920 0.573356380 0.873078230 H16 H 0.852269010 1.440268510 0.837548700 H17 H 0.712480710 0.446424340 0.880780660 O1 O 0.859178340 1.287858510 1.143053930 O2 O 0.757843030 0.567383940 1.174394080 O3 O 1.012760920 0.659359220 1.168813290 #END data_TH1_00353 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 10.5832 _cell_length_b 13.7955 _cell_length_c 19.4036 _cell_angle_alpha 90.0 _cell_angle_beta 113.1277 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.224311640 0.363794310 0.750096020 C2 C -0.185536940 0.574055740 0.505055390 C3 C 0.196365260 0.516505050 0.937607400 C4 C 0.008166890 0.361131650 0.625956320 C5 C -0.089613980 0.414808230 0.567344430 C6 C 0.163956480 0.417771210 1.054946870 C7 C 0.221090240 0.512100260 0.819082600 C8 C 0.187500540 0.573822450 1.000459040 C9 C -0.083005420 0.516680030 0.566570390 C10 C 0.188667970 0.414634450 0.936941010 C11 C -0.290113310 0.418056240 0.451988270 C12 C 0.022718710 0.564433340 0.625203790 C13 C 0.359223370 0.400791420 0.748548510 C14 C 0.197212630 0.361014360 0.877056850 C15 C 0.238795040 0.552030680 0.749981200 C16 C 0.118238520 0.512164090 0.682456420 C17 C 0.583823990 0.390185690 0.745990800 C18 C 0.110436780 0.409889180 0.682556520 C19 C 0.465686530 0.344404050 0.747321250 C20 C 0.213225230 0.409826100 0.819105030 C21 C 0.717101450 0.541052110 0.744514720 C22 C 0.212737390 0.564314520 0.877578920 C23 C 0.482545420 0.547619030 0.747181910 C24 C 0.367166350 0.503061600 0.748485340 C25 C 0.593040470 0.491961550 0.745911360 C26 C 0.808623080 0.377882630 0.743446140 C27 C 0.170638150 0.515765740 1.059029060 C28 C -0.289605370 0.516054970 0.447879950 C29 C 0.824033930 0.475336380 0.743296680 N1 N 0.172550410 0.367787140 0.996092280 N2 N -0.193792840 0.368015830 0.509576640 N3 N 0.692730190 0.335601300 0.744746390 H1 H 0.218236170 0.284886640 0.750145750 H2 H 0.167068930 0.294891560 0.995500490 H3 H 0.002150280 0.282533010 0.626028690 H4 H -0.198329200 0.295119880 0.510246050 H5 H 0.024962970 0.642901280 0.622980750 H6 H 0.191165600 0.282415450 0.877082400 H7 H 0.244854190 0.630819450 0.749934350 H8 H 0.459605870 0.265807740 0.747376220 H9 H 0.218318970 0.642779530 0.879762950 H10 H 0.492820450 0.625793440 0.747090460 H11 H 0.685915580 0.262788430 0.744806570 H12 H 0.916989350 0.506599530 0.742260180 H13 H -0.367245960 0.553555150 0.401591060 H14 H 0.163509210 0.553220190 1.106338310 H15 H -0.366570940 0.373753740 0.410046720 H16 H 0.151453760 0.373428020 1.097908400 H17 H 0.886920800 0.327922010 0.742552480 O1 O 0.193960800 0.662682090 1.002059930 O2 O 0.727119720 0.629693110 0.744446460 O3 O -0.181549910 0.662917330 0.503385970 #END data_TH1_00354 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,-z _cell_length_a 18.7151 _cell_length_b 13.2968 _cell_length_c 45.9686 _cell_angle_alpha 90.0 _cell_angle_beta 16.837 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.127274670 0.825554860 0.819104200 C2 C 0.274658630 0.644854920 0.875173640 C3 C -0.579157870 0.697210260 1.072285270 C4 C 0.230769000 0.846455860 0.833444800 C5 C 0.265112110 0.799750910 0.847300380 C6 C -0.969606180 0.816962150 1.205531970 C7 C -0.157119870 0.683479590 0.924203090 C8 C -0.817530180 0.647873130 1.157921150 C9 C 0.238873270 0.694946540 0.860505700 C10 C -0.549749270 0.802005940 1.058260780 C11 C 0.359641570 0.813294290 0.861429130 C12 C 0.177728800 0.637188110 0.859714660 C13 C 0.306811140 0.766935560 0.729943530 C14 C -0.322863630 0.847989660 0.976781000 C15 C 0.077679660 0.631709780 0.843360230 C16 C 0.144130660 0.682643500 0.846205610 C17 C 0.632561240 0.742837520 0.568297160 C18 C 0.171048760 0.787960000 0.833020700 C19 C 0.480418030 0.807789190 0.643891900 C20 C -0.130037490 0.788795620 0.910977320 C21 C 0.767128760 0.568573840 0.501226140 C22 C -0.378695180 0.638728610 1.003768980 C23 C 0.428633610 0.598329040 0.669206830 C24 C 0.279971760 0.661606640 0.743069410 C25 C 0.607736450 0.637813690 0.580424980 C26 C 0.959178650 0.720438170 0.406215380 C27 C -1.010108080 0.716683390 1.223302120 C28 C 0.337187930 0.712966250 0.874529070 C29 C 0.944838670 0.618851430 0.413147100 N1 N -0.747359440 0.859362390 1.125813440 N2 N 0.325236850 0.856398520 0.848137500 N3 N 0.808961360 0.781477700 0.480850550 H1 H 0.148053620 0.906814490 0.808940850 H2 H -0.725904330 0.934333050 1.115633360 H3 H 0.251441240 0.927394630 0.823321790 H4 H 0.343904970 0.931377330 0.838680480 H5 H 0.158842330 0.556701800 0.870090010 H6 H -0.302081320 0.928927710 0.966627840 H7 H 0.056912840 0.550574040 0.853516350 H8 H 0.501056630 0.888733350 0.633794980 H9 H -0.407271020 0.558267120 1.016646300 H10 H 0.414125010 0.517164080 0.676256400 H11 H 0.826402350 0.856648680 0.472332030 H12 H 1.066292080 0.572590850 0.352805060 H13 H 0.365550810 0.681123720 0.884867080 H14 H -1.188049750 0.685407760 1.287037450 H15 H 0.406001260 0.865062920 0.860716530 H16 H -1.110395010 0.869245200 1.253260790 H17 H 1.089993540 0.759127470 0.341382800 O1 O -0.846856640 0.556625030 1.171450130 O2 O 0.748283890 0.476797560 0.510398810 O3 O 0.252526900 0.553588120 0.886843680 #END data_TH1_00355 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,+y,1/2-z 4 1/2-x,1/2-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,-y,1/2+z 8 1/2+x,1/2+y,1/2-z _cell_length_a 14.7275 _cell_length_b 13.8173 _cell_length_c 28.2959 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.249875160 0.541695250 0.860723410 C2 C -0.050271300 0.742057620 0.950333520 C3 C 0.474714870 0.687149130 0.927823640 C4 C 0.097733120 0.533997160 0.906471600 C5 C 0.025942800 0.585306110 0.927899250 C6 C 0.615264810 0.583846930 0.970352990 C7 C 0.332665330 0.687343700 0.885159330 C8 C 0.550083670 0.742036280 0.950285960 C9 C 0.025073900 0.687166160 0.927852130 C10 C 0.473838130 0.585289510 0.927872420 C11 C -0.115431250 0.583872210 0.970427240 C12 C 0.096969750 0.737306950 0.906091170 C13 C 0.249879100 0.584117260 0.810867720 C14 C 0.402028870 0.533985980 0.906459550 C15 C 0.249881560 0.729962610 0.860157640 C16 C 0.167095240 0.687350190 0.885162200 C17 C 0.249929760 0.582757750 0.726003560 C18 C 0.167138010 0.585060030 0.885454980 C19 C 0.249900770 0.532266420 0.769306880 C20 C 0.332613890 0.585054080 0.885453910 C21 C 0.249962400 0.738640630 0.679727170 C22 C 0.402810320 0.737295310 0.906074050 C23 C 0.249906170 0.735565050 0.768235060 C24 C 0.249882640 0.686407300 0.810532460 C25 C 0.249931630 0.684607260 0.725175380 C26 C 0.249999390 0.579713670 0.641025000 C27 C 0.620232320 0.681697560 0.971543260 C28 C -0.120389510 0.681723290 0.971620660 C29 C 0.250004470 0.677508080 0.637752100 N1 N 0.544692070 0.536139500 0.949305290 N2 N -0.044891970 0.536160110 0.949351390 N3 N 0.249964230 0.532804410 0.683572320 H1 H 0.249874360 0.462774380 0.860962570 H2 H 0.543926950 0.463256300 0.949298000 H3 H 0.097760230 0.455386100 0.906703140 H4 H -0.044128730 0.463276890 0.949345700 H5 H 0.094306500 0.815699180 0.906660370 H6 H 0.401999310 0.455374830 0.906689280 H7 H 0.249885650 0.808764180 0.859922300 H8 H 0.249906080 0.453655600 0.769557510 H9 H 0.405488020 0.815687270 0.906635770 H10 H 0.249915430 0.813926980 0.766396990 H11 H 0.249963850 0.459929770 0.684248270 H12 H 0.250041190 0.712490900 0.603558920 H13 H -0.177090420 0.717351200 0.988572590 H14 H 0.676958770 0.717321130 0.988474010 H15 H -0.166868170 0.537858380 0.986040960 H16 H 0.666718030 0.537829660 0.985949900 H17 H 0.250028620 0.533114470 0.610241950 O1 O 0.552069850 0.830845220 0.950624830 O2 O 0.249992800 0.827426740 0.678262560 O3 O -0.052248390 0.830866690 0.950676710 #END data_TH1_00356 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 22.088 _cell_length_b 13.7615 _cell_length_c 20.9231 _cell_angle_alpha 90.0 _cell_angle_beta 125.5294 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.251632640 0.424933530 0.635388530 C2 C 0.251631290 0.569752840 0.375087360 C3 C 0.066858460 0.587629690 0.598568230 C4 C 0.251932060 0.389769280 0.513969890 C5 C 0.251916440 0.427771140 0.451377150 C6 C -0.048120210 0.496328280 0.594254780 C7 C 0.183338730 0.576350400 0.612954670 C8 C 0.004919820 0.648260060 0.585653500 C9 C 0.251644800 0.528833260 0.440873560 C10 C 0.067845360 0.486339400 0.608457220 C11 C 0.252131700 0.400773210 0.337948780 C12 C 0.251380750 0.591661110 0.493776470 C13 C 0.319226280 0.475371750 0.706146440 C14 C 0.126867540 0.429559060 0.620679270 C15 C 0.251119600 0.612016700 0.617260580 C16 C 0.251392470 0.554701450 0.554898630 C17 C 0.434766310 0.488163050 0.834023230 C18 C 0.251672120 0.453063180 0.564786200 C19 C 0.376159640 0.430798430 0.773931560 C20 C 0.183654620 0.474700050 0.622806430 C21 C 0.496702690 0.650698780 0.887964810 C22 C 0.125688140 0.631653320 0.601035170 C23 C 0.376233780 0.632894900 0.755049350 C24 C 0.318985450 0.577023050 0.696339070 C25 C 0.435200330 0.589458690 0.825001540 C26 C 0.550465780 0.499302760 0.962248700 C27 C -0.052448460 0.593965470 0.584339470 C28 C 0.251879160 0.497112130 0.324548590 C29 C 0.554254840 0.596978460 0.957316340 N1 N 0.009872020 0.443220490 0.605998190 N2 N 0.252158080 0.366121520 0.399210770 N3 N 0.492866640 0.445621000 0.902931500 H1 H 0.251844210 0.346509000 0.642985360 H2 H 0.010692270 0.370733680 0.613089200 H3 H 0.252140430 0.311657360 0.521556730 H4 H 0.252347930 0.293834330 0.406835260 H5 H 0.251167160 0.669077540 0.484082310 H6 H 0.127101670 0.351439930 0.628248970 H7 H 0.250902280 0.690322560 0.609671180 H8 H 0.376350970 0.352680700 0.781481990 H9 H 0.123289330 0.709769280 0.593224880 H10 H 0.378199610 0.711031710 0.749918230 H11 H 0.492442180 0.373128900 0.909261500 H12 H 0.600559430 0.637423590 1.005263430 H13 H 0.251861880 0.522258530 0.275563450 H14 H -0.099061270 0.633946260 0.575155770 H15 H 0.252328170 0.345743980 0.301054660 H16 H -0.090193900 0.454755450 0.593460940 H17 H 0.592685210 0.458151240 1.013286240 O1 O 0.003037840 0.736668890 0.576885870 O2 O 0.498080420 0.739129520 0.881228050 O3 O 0.251372500 0.657642720 0.364923640 #END data_TH1_00357 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,1/2+z 3 1/2-x,+y,1/2+z 4 1/2+x,-y,+z _cell_length_a 12.5127 _cell_length_b 17.0291 _cell_length_c 13.3681 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.859271600 0.744226970 0.093497300 C2 C 0.545509330 0.532898070 -0.078214470 C3 C 0.758528280 0.962082610 -0.041500980 C4 C 0.716185680 0.636084610 0.118391890 C5 C 0.640634680 0.585571540 0.073854140 C6 C 0.723907880 1.096453560 0.073091730 C7 C 0.808720170 0.825307400 -0.050553940 C8 C 0.723889140 1.035162440 -0.093036810 C9 C 0.624944460 0.585904450 -0.030402790 C10 C 0.773696440 0.960289930 0.062799130 C11 C 0.506765290 0.485151110 0.091137540 C12 C 0.685777060 0.637441010 -0.089808990 C13 C 0.960781050 0.723725250 0.035627030 C14 C 0.806573170 0.890667250 0.110882910 C15 C 0.831787040 0.745990060 -0.099378760 C16 C 0.759547410 0.686785130 -0.046469730 C17 C 1.144802930 0.688084290 0.012426310 C18 C 0.774525840 0.685859760 0.058319060 C19 C 1.058707840 0.705725500 0.076658350 C20 C 0.823666600 0.824303970 0.054237150 C21 C 1.221265400 0.670313590 -0.160546950 C22 C 0.776634320 0.893313990 -0.097357130 C23 C 1.030026610 0.707434380 -0.131750450 C24 C 0.945908420 0.724671520 -0.069175110 C25 C 1.131064540 0.688817310 -0.092067690 C26 C 1.329335120 0.652393230 -0.009083690 C27 C 0.707882310 1.102147050 -0.026846750 C28 C 0.487785390 0.482541560 -0.008555290 C29 C 1.321510930 0.652058430 -0.110135320 N1 N 0.755812470 1.028056990 0.117569790 N2 N 0.580634310 0.534803470 0.132126390 N3 N 1.244329260 0.669749520 0.051262800 H1 H 0.870789260 0.743490310 0.174350650 H2 H 0.766716150 1.026641280 0.192190390 H3 H 0.727680880 0.635371370 0.198925210 H4 H 0.591988400 0.534667120 0.206709710 H5 H 0.671798200 0.636282970 -0.169821180 H6 H 0.818055470 0.889905840 0.191417210 H7 H 0.820280250 0.746729820 -0.180108960 H8 H 1.070155180 0.705002070 0.157197500 H9 H 0.764257660 0.896621280 -0.177503150 H10 H 1.022059640 0.707500170 -0.212495180 H11 H 1.253978980 0.669260870 0.126053740 H12 H 1.390242630 0.638088330 -0.155853070 H13 H 0.428800160 0.442605630 -0.038711490 H14 H 0.682625500 1.157100700 -0.059806600 H15 H 0.464692290 0.448191440 0.144032680 H16 H 0.712424740 1.145569410 0.123443840 H17 H 1.403120640 0.638985440 0.029694900 O1 O 0.710201150 1.037907920 -0.183893200 O2 O 1.210906110 0.670664530 -0.251854260 O3 O 0.530635060 0.532329530 -0.168971840 #END data_TH1_00358 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 11.29 _cell_length_b 19.182 _cell_length_c 16.1189 _cell_angle_alpha 90.0 _cell_angle_beta 92.8536 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.340722680 0.192193390 0.393600750 C2 C -0.126930340 0.066959910 0.362577420 C3 C 0.481362550 0.085388490 0.612488890 C4 C 0.178152970 0.129259100 0.302643470 C5 C 0.063989670 0.099281810 0.297553960 C6 C 0.701677870 0.019585190 0.615581940 C7 C 0.329733420 0.152401970 0.537608100 C8 C 0.524329100 0.049573630 0.690083790 C9 C -0.006404040 0.098420580 0.367201350 C10 C 0.549862260 0.086298010 0.541889380 C11 C -0.090974890 0.040722030 0.216970340 C12 C 0.038719730 0.127934000 0.442204010 C13 C 0.314831760 0.265279770 0.425702460 C14 C 0.508249660 0.120428930 0.468642290 C15 C 0.212392520 0.191260270 0.523237060 C16 C 0.150124750 0.157211960 0.447287140 C17 C 0.320972310 0.390376280 0.429725510 C18 C 0.219900660 0.157739160 0.376878700 C19 C 0.352736480 0.327024200 0.392436060 C20 C 0.399406660 0.152929230 0.467148530 C21 C 0.217530790 0.457121320 0.539739370 C22 C 0.370492800 0.119066390 0.609045580 C23 C 0.214186820 0.326695930 0.532448520 C24 C 0.245108750 0.264813860 0.496138560 C25 C 0.251577830 0.390641100 0.499886070 C26 C 0.328289030 0.515656670 0.432605910 C27 C 0.640273920 0.016768040 0.685581430 C28 C -0.163146430 0.038188860 0.281555030 C29 C 0.261811660 0.519562840 0.500118820 N1 N 0.658932360 0.053108150 0.545463690 N2 N 0.019357420 0.070183400 0.223832910 N3 N 0.357650010 0.453385470 0.397822890 H1 H 0.394520060 0.192581560 0.339258660 H2 H 0.707798780 0.053825130 0.494875190 H3 H 0.231769830 0.129654780 0.248530310 H4 H 0.069881650 0.070853610 0.174078090 H5 H -0.017656180 0.126436780 0.494681870 H6 H 0.561805220 0.120828920 0.414498270 H7 H 0.158679820 0.190867470 0.577498590 H8 H 0.406328390 0.327392390 0.338310090 H9 H 0.319911180 0.117424890 0.664437390 H10 H 0.160876930 0.328669470 0.586503350 H11 H 0.407298620 0.453073080 0.347617770 H12 H 0.240076670 0.569632390 0.526207290 H13 H -0.249977010 0.014516960 0.274162950 H14 H 0.676489220 -0.010170740 0.740066860 H15 H -0.116345890 0.019635710 0.156327010 H16 H 0.787921480 -0.004468070 0.611068000 H17 H 0.361965950 0.561465730 0.402332520 O1 O 0.465908000 0.048182940 0.752282150 O2 O 0.157113340 0.458445960 0.600959860 O3 O -0.189650990 0.065678080 0.422613510 #END data_TH1_00359 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,-y,1/2-z 3 -x,1/2+y,1/2-z 4 1/2-x,1/2-y,+z 5 -x,-y,-z 6 1/2-x,+y,1/2+z 7 +x,1/2-y,1/2+z 8 1/2+x,1/2+y,-z _cell_length_a 10.9423 _cell_length_b 30.3462 _cell_length_c 15.7007 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.389447330 0.155975930 0.565153190 C2 C 0.660022070 -0.008343280 0.568774230 C3 C 0.532623900 0.216121410 0.793228870 C4 C 0.527274480 0.099818920 0.486396950 C5 C 0.591982140 0.059675900 0.489760590 C6 C 0.623339280 0.301956520 0.792537910 C7 C 0.441605780 0.155252020 0.717061570 C8 C 0.580549090 0.234759660 0.874202350 C9 C 0.592127520 0.034046580 0.564475980 C10 C 0.532713550 0.241043890 0.717625810 C11 C 0.720108460 0.006075730 0.420800360 C12 C 0.526699290 0.049034510 0.635993630 C13 C 0.261210040 0.141594130 0.591738380 C14 C 0.487023860 0.223039030 0.641207030 C15 C 0.388271000 0.109221240 0.704024250 C16 C 0.463497040 0.088206460 0.632827960 C17 C 0.042809650 0.135385740 0.582727030 C18 C 0.464092410 0.113626990 0.557398130 C19 C 0.154176170 0.151252590 0.549554470 C20 C 0.442218270 0.180634420 0.641584380 C21 C -0.076051280 0.093140230 0.693387790 C22 C 0.486231450 0.172879880 0.791588870 C23 C 0.151720110 0.100728750 0.699468630 C24 C 0.260499220 0.116189090 0.667187670 C25 C 0.040829880 0.110051190 0.657803720 C26 C -0.175890170 0.129594140 0.572471470 C27 C 0.625891590 0.279781100 0.867381360 C28 C 0.723980780 -0.020118800 0.490594410 C29 C -0.184167730 0.105077920 0.644326130 N1 N 0.578431270 0.283588320 0.719436350 N2 N 0.656476860 0.044846920 0.419487600 N3 N -0.066463030 0.144511220 0.541867400 H1 H 0.389945290 0.175576200 0.506940180 H2 H 0.578405040 0.301361960 0.665266320 H3 H 0.527749630 0.119353040 0.428426040 H4 H 0.656252710 0.063239550 0.366095290 H5 H 0.528632890 0.028549190 0.692537670 H6 H 0.487501850 0.242550090 0.583207040 H7 H 0.387782280 0.089652190 0.762151260 H8 H 0.154703300 0.170779300 0.491574450 H9 H 0.487439880 0.154556770 0.850849370 H10 H 0.147105510 0.081146870 0.757122120 H11 H -0.064832060 0.162645260 0.488157430 H12 H -0.272114110 0.093767090 0.666921410 H13 H 0.775152710 -0.050607130 0.489640580 H14 H 0.662017020 0.295222250 0.924131840 H15 H 0.767019230 -0.002127390 0.362155090 H16 H 0.656607510 0.335416170 0.786236920 H17 H -0.255181420 0.138786530 0.535186880 O1 O 0.581290980 0.213554590 0.940776540 O2 O -0.079692090 0.071009330 0.758779350 O3 O 0.661298890 -0.031152890 0.633332510 #END data_TH1_00360 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,-y,1/2-z 3 -x,1/2+y,1/2-z 4 1/2-x,1/2-y,+z 5 -x,-y,-z 6 1/2-x,+y,1/2+z 7 +x,1/2-y,1/2+z 8 1/2+x,1/2+y,-z _cell_length_a 10.2772 _cell_length_b 27.9965 _cell_length_c 21.4432 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.612540430 0.969680680 0.633076120 C2 C 1.167268270 0.957433340 0.586099790 C3 C 0.589443760 1.113741130 0.703585920 C4 C 0.801457180 0.949609750 0.557556700 C5 C 0.937003020 0.947113090 0.547919450 C6 C 0.410986220 1.179155690 0.655740050 C7 C 0.681808650 1.034412610 0.702618480 C8 C 0.586864900 1.162800730 0.730131760 C9 C 1.024135150 0.959924480 0.595717960 C10 C 0.504001200 1.100333750 0.655367590 C11 C 1.117415770 0.929213370 0.480424820 C12 C 0.974129060 0.975306670 0.653415720 C13 C 0.595779050 0.939218890 0.691634120 C14 C 0.507286530 1.053710840 0.630551200 C15 C 0.771521450 0.993566510 0.722179040 C16 C 0.841866030 0.977767650 0.662904560 C17 C 0.504843480 0.877889550 0.756674410 C18 C 0.755427670 0.964795200 0.614515220 C19 C 0.507860700 0.902578560 0.699380440 C20 C 0.595463720 1.021409290 0.654205400 C21 C 0.588014570 0.864657030 0.865903450 C22 C 0.678459370 1.079932600 0.726784460 C23 C 0.679048920 0.928038710 0.795953610 C24 C 0.682127630 0.952176560 0.740067400 C25 C 0.590299060 0.890434490 0.805281240 C26 C 0.412340700 0.816266860 0.821014430 C27 C 0.490386350 1.194338550 0.702092830 C28 C 1.206414370 0.941002570 0.524394490 C29 C 0.491770800 0.826527490 0.869604040 N1 N 0.416510660 1.133683060 0.632631250 N2 N 0.986500100 0.931999670 0.491183670 N3 N 0.417600830 0.840871010 0.765990950 H1 H 0.545896530 0.959669920 0.595723460 H2 H 0.355462860 1.124012170 0.598129390 H3 H 0.735040880 0.939643020 0.520362550 H4 H 0.923976570 0.922852850 0.457047170 H5 H 1.043754800 0.984920420 0.689254870 H6 H 0.440923010 1.043723410 0.593344810 H7 H 0.838065090 1.003565750 0.759473330 H8 H 0.441485850 0.892618160 0.662166410 H9 H 0.742914130 1.091368270 0.763910400 H10 H 0.743520170 0.936827720 0.834282300 H11 H 0.356543490 0.831955350 0.731147850 H12 H 0.485233220 0.806406830 0.912546720 H13 H 1.309349340 0.938419140 0.514455130 H14 H 0.483650340 1.230547150 0.719375250 H15 H 1.144643360 0.916932430 0.434334820 H16 H 0.338734070 1.202064840 0.634341390 H17 H 0.340262880 0.788075470 0.822895890 O1 O 0.660582470 1.175183240 0.772170080 O2 O 0.661696390 0.875067480 0.908857450 O3 O 1.244821610 0.968462990 0.627184170 #END data_TH1_00361 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 6.9135 _cell_length_b 21.711 _cell_length_c 20.9455 _cell_angle_alpha 90.0 _cell_angle_beta 69.8193 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.305528210 0.770373740 0.667916600 C2 C 0.802194350 0.991945160 0.595879900 C3 C 0.376109910 0.728475160 0.860012520 C4 C 0.341197430 0.884429250 0.629355920 C5 C 0.466683000 0.937375870 0.612193580 C6 C 0.036096980 0.705386940 0.976462690 C7 C 0.513643110 0.753479740 0.740376830 C8 C 0.411904710 0.714320920 0.924508040 C9 C 0.668430190 0.936397400 0.613876710 C10 C 0.175496630 0.730262330 0.857375360 C11 C 0.511102580 1.043300870 0.576503230 C12 C 0.743548720 0.881754330 0.632965850 C13 C 0.441644730 0.722289780 0.619906950 C14 C 0.143361960 0.743724210 0.795936110 C15 C 0.677870910 0.767363410 0.671440410 C16 C 0.621291880 0.830035120 0.649735440 C17 C 0.528041640 0.641385590 0.536616550 C18 C 0.418974490 0.831635380 0.647831840 C19 C 0.382888250 0.683340720 0.578007070 C20 C 0.311386110 0.755125280 0.738423450 C21 C 0.884420780 0.595213040 0.494591660 C22 C 0.544713350 0.740330180 0.800386790 C23 C 0.785443740 0.679651410 0.581359090 C24 C 0.643976410 0.720627610 0.621794210 C25 C 0.730022150 0.639260080 0.538009590 C26 C 0.611219990 0.560385660 0.453187800 C27 C 0.224833510 0.702942080 0.982468680 C28 C 0.706289550 1.045448260 0.577078270 C29 C 0.807758360 0.555981340 0.452095470 N1 N 0.009875810 0.718578080 0.916136620 N2 N 0.393163220 0.991220910 0.593403790 N3 N 0.473937670 0.601576010 0.493910520 H1 H 0.149440440 0.771636680 0.666442420 H2 H -0.133534290 0.719880330 0.914132830 H3 H 0.185711270 0.885667970 0.627896240 H4 H 0.248757850 0.991818010 0.592238290 H5 H 0.899475740 0.882500630 0.633763460 H6 H -0.012085660 0.744987400 0.794443620 H7 H 0.833716970 0.766104160 0.672917580 H8 H 0.227396680 0.684607710 0.576554200 H9 H 0.697175480 0.738599950 0.804101060 H10 H 0.942101310 0.676867680 0.581256570 H11 H 0.329329830 0.603175860 0.492996130 H12 H 0.912717220 0.522910370 0.419314470 H13 H 0.795701430 1.087357140 0.563444810 H14 H 0.240518650 0.692386740 1.030912220 H15 H 0.437287680 1.082570480 0.562670910 H16 H -0.104597070 0.697068450 1.018942880 H17 H 0.551510960 0.531638410 0.421983430 O1 O 0.585619750 0.712561410 0.927850520 O2 O 1.061256050 0.592638900 0.495092910 O3 O 0.978481680 0.992022230 0.597056860 #END data_TH1_00362 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 16.8807 _cell_length_b 39.8787 _cell_length_c 6.9151 _cell_angle_alpha 90.0 _cell_angle_beta 113.3722 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.249722460 0.556452840 0.809472350 C2 C 0.450173540 0.453027310 0.621683260 C3 C 0.006418050 0.543825400 0.279570840 C4 C 0.350152150 0.504716590 0.931409800 C5 C 0.398130250 0.479954580 0.879763250 C6 C -0.147771590 0.537153650 0.334295490 C7 C 0.161123780 0.551220380 0.431347010 C8 C -0.075065600 0.539561820 0.089768880 C9 C 0.399805460 0.479019290 0.677954970 C10 C 0.006268970 0.544508080 0.482924110 C11 C 0.491488820 0.431821250 0.981683350 C12 C 0.352850540 0.503176710 0.527922290 C13 C 0.285633170 0.588663960 0.755810060 C14 C 0.083920990 0.548569570 0.661797120 C15 C 0.251749340 0.555269110 0.435337450 C16 C 0.305985190 0.527361970 0.578047150 C17 C 0.346085160 0.644107270 0.810763710 C18 C 0.304853910 0.528021330 0.781291620 C19 C 0.314798400 0.616238500 0.884536400 C20 C 0.160073620 0.551864990 0.634672780 C21 C 0.380400490 0.673048250 0.529188190 C22 C 0.085271370 0.547255600 0.256944740 C23 C 0.317317010 0.615261030 0.480815850 C24 C 0.286754230 0.588039020 0.552550940 C25 C 0.347555320 0.643807640 0.608686100 C26 C 0.406587540 0.699641910 0.869121820 C27 C -0.152119810 0.536284280 0.134528010 C28 C 0.495822780 0.429519640 0.790708450 C29 C 0.409762890 0.700972890 0.676613730 N1 N -0.071430670 0.541125140 0.504694910 N2 N 0.444385590 0.456143530 1.027067320 N3 N 0.375876200 0.672236450 0.936240780 H1 H 0.248869750 0.556948040 0.966305210 H2 H -0.071386710 0.541621310 0.650347510 H3 H 0.349283130 0.505218210 1.087606390 H4 H 0.443091210 0.456858890 1.171364650 H5 H 0.355453190 0.501774090 0.374003470 H6 H 0.083102840 0.549064210 0.818045230 H7 H 0.252595420 0.554772880 0.278736610 H8 H 0.313934830 0.616724520 1.040740040 H9 H 0.083206360 0.546627430 0.098298340 H10 H 0.319297510 0.615815930 0.326072580 H11 H 0.374764000 0.672396520 1.080777710 H12 H 0.434413200 0.723020950 0.628068030 H13 H 0.533654080 0.409984360 0.759639620 H14 H -0.213515240 0.533106260 0.002970700 H15 H 0.524962150 0.414592390 1.109166170 H16 H -0.204308690 0.534760930 0.370622590 H17 H 0.428107070 0.720135230 0.980754140 O1 O -0.076276530 0.538893560 -0.088847560 O2 O 0.382186420 0.673276220 0.353461540 O3 O 0.452427120 0.451785170 0.446575820 #END data_TH1_00363 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 22.2353 _cell_length_b 10.5412 _cell_length_c 13.8081 _cell_angle_alpha 90.0 _cell_angle_beta 128.1211 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.749613630 0.475033360 0.019710050 C2 C 0.497706230 0.248864860 -0.019162970 C3 C 0.939486000 0.305492840 0.360088450 C4 C 0.621529210 0.351820440 -0.109525360 C5 C 0.561289140 0.297978210 -0.115428880 C6 C 1.057476330 0.184261930 0.378155350 C7 C 0.819860610 0.419821150 0.237361760 C8 C 1.003155460 0.249174350 0.480330330 C9 C 0.560925480 0.305280220 -0.014011050 C10 C 0.938379960 0.298185850 0.257218770 C11 C 0.442290680 0.183841340 -0.229780170 C12 C 0.621620580 0.367163000 0.093677880 C13 C 0.749732660 0.611655880 0.056726270 C14 C 0.877721080 0.351944960 0.143648650 C15 C 0.750298620 0.489813230 0.208448570 C16 C 0.680464270 0.419763290 0.099607490 C17 C 0.749706540 0.839031210 0.045995100 C18 C 0.680131030 0.411772250 -0.002901790 C19 C 0.749532330 0.719403270 0.000139480 C20 C 0.819448050 0.411825260 0.134774820 C21 C 0.750262250 0.974052970 0.197211500 C22 C 0.879113060 0.367301540 0.348136220 C23 C 0.750270400 0.736598490 0.203894540 C24 C 0.750104860 0.619760810 0.159269270 C25 C 0.750075380 0.848426340 0.148040270 C26 C 0.749690210 1.066594500 0.033577700 C27 C 1.062012910 0.187966560 0.480545850 C28 C 0.438470560 0.187534540 -0.135647530 C29 C 0.750045270 1.082256820 0.131288000 N1 N 0.997871740 0.237295950 0.269260700 N2 N 0.501490730 0.236993610 -0.221271630 N3 N 0.749523190 0.949245330 -0.008774710 H1 H 0.749328070 0.468832380 -0.059406540 H2 H 0.996964300 0.232180670 0.195535480 H3 H 0.621268260 0.345661690 -0.188308900 H4 H 0.501870050 0.231874540 -0.293725030 H5 H 0.619661940 0.371159200 0.170137390 H6 H 0.877412420 0.345791060 0.064817680 H7 H 0.750586520 0.495995560 0.287448680 H8 H 0.749253050 0.713193380 -0.078659820 H9 H 0.881651050 0.371319410 0.429038510 H10 H 0.750559870 0.747045840 0.282280360 H11 H 0.749260150 0.942299530 -0.081779320 H12 H 0.750176800 1.176373260 0.162608120 H13 H 0.390874530 0.144589000 -0.145217380 H14 H 1.109913300 0.145112140 0.565345500 H15 H 0.398830580 0.138732730 -0.316989510 H16 H 1.100641210 0.139229580 0.376549500 H17 H 0.749523340 1.145822960 -0.016541340 O1 O 1.005148710 0.254523180 0.571078750 O2 O 0.750607430 0.984233690 0.286109770 O3 O 0.496362720 0.254200900 0.068288470 #END data_TH1_00364 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 19.0141 _cell_length_b 13.7361 _cell_length_c 21.7344 _cell_angle_alpha 90.0 _cell_angle_beta 69.9117 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.250786330 0.897116450 0.863183700 C2 C 0.488300860 1.097067240 0.660859990 C3 C 0.058655760 1.042131210 0.842969980 C4 C 0.371214950 0.888562060 0.760815600 C5 C 0.428023190 0.939792570 0.712411540 C6 C -0.061386970 0.937403080 0.830661800 C7 C 0.180011120 1.043149020 0.855578490 C8 C -0.005749210 1.096907710 0.836198990 C9 C 0.428679520 1.042251870 0.711657370 C10 C 0.059435830 0.939672710 0.843212370 C11 C 0.539922960 0.937596250 0.617234790 C12 C 0.371755890 1.093073020 0.759956820 C13 C 0.255965370 0.940709850 0.926149590 C14 C 0.120799620 0.888480620 0.849672610 C15 C 0.250722530 1.086499890 0.862867330 C16 C 0.316264760 1.043193830 0.807235260 C17 C 0.264790950 0.940912240 1.033747320 C18 C 0.316262900 0.940297540 0.807439180 C19 C 0.260322140 0.889323340 0.979124410 C20 C 0.180086580 0.940253260 0.855752620 C21 C 0.269501540 1.098566620 1.091560370 C22 C 0.120069790 1.092990850 0.849271260 C23 C 0.260302640 1.093835690 0.979366550 C24 C 0.255933580 1.043606820 0.926013030 C25 C 0.264812300 1.043375200 1.034237530 C26 C 0.273613910 0.939422280 1.141504850 C27 C -0.065660420 1.035805180 0.830065130 C28 C 0.543817480 1.036001030 0.613736230 C29 C 0.273890570 1.037851540 1.145117310 N1 N -0.001081130 0.889821160 0.837000360 N2 N 0.484105260 0.889977480 0.664807880 N3 N 0.269226920 0.891450470 1.087818790 H1 H 0.250811310 0.817727680 0.863314350 H2 H -0.000405190 0.816510270 0.837187060 H3 H 0.371217580 0.809485070 0.760962360 H4 H 0.483523290 0.816666190 0.665438780 H5 H 0.373839120 1.171915710 0.758026610 H6 H 0.120849070 0.809403570 0.849805110 H7 H 0.250694520 1.165768590 0.862733440 H8 H 0.260340680 0.810246230 0.979240590 H9 H 0.117758540 1.171832180 0.848909860 H10 H 0.260438100 1.172691800 0.981268240 H11 H 0.269202140 0.818135360 1.087362620 H12 H 0.277410940 1.073672320 1.188279560 H13 H 0.588685450 1.071537700 0.575497400 H14 H -0.114133920 1.071311620 0.824969210 H15 H 0.580649820 0.891035250 0.582678160 H16 H -0.105330570 0.890815130 0.826166120 H17 H 0.276835130 0.893118870 1.180790890 O1 O -0.007474600 1.186231460 0.835860880 O2 O 0.269574080 1.187901230 1.092937520 O3 O 0.489836530 1.186391960 0.659359290 #END data_TH1_00365 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 6.914 _cell_length_b 18.5795 _cell_length_c 28.0387 _cell_angle_alpha 90.0 _cell_angle_beta 119.9022 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.312871910 0.320033170 0.622561950 C2 C 0.454428320 0.110669600 0.489565200 C3 C 0.486253050 0.514533860 0.568469290 C4 C 0.165290520 0.212689930 0.554646040 C5 C 0.205934440 0.162652330 0.522845790 C6 C 0.204720120 0.633954090 0.533758620 C7 C 0.561573710 0.392679540 0.603063050 C8 C 0.556705110 0.579797930 0.550378910 C9 C 0.409670620 0.163174400 0.522930530 C10 C 0.282216640 0.512648100 0.568205960 C11 C 0.080198980 0.062979020 0.459723070 C12 C 0.572772860 0.214417840 0.555242210 C13 C 0.513560880 0.307858380 0.679835640 C14 C 0.217101770 0.450475250 0.585456230 C15 C 0.690822970 0.322136320 0.623431220 C16 C 0.533392120 0.263297460 0.586303180 C17 C 0.708000750 0.286292720 0.777245460 C18 C 0.328084110 0.262187190 0.585852330 C19 C 0.506386590 0.296684930 0.727480600 C20 C 0.356246510 0.391496110 0.602600590 C21 C 1.127361950 0.276402120 0.830545900 C22 C 0.624857960 0.453409050 0.586214550 C23 C 0.915583700 0.298837570 0.728948110 C24 C 0.718975260 0.308994030 0.680339930 C25 C 0.913678650 0.287296410 0.778314840 C26 C 0.899339560 0.264692700 0.874786550 C27 C 0.398554340 0.639304000 0.533009120 C28 C 0.272336940 0.060573350 0.457965410 C29 C 1.102585060 0.265028700 0.878657570 N1 N 0.146161510 0.572883210 0.550719080 N2 N 0.045720380 0.112171350 0.490997120 N3 N 0.706646740 0.274930440 0.825892960 H1 H 0.154432140 0.319153520 0.622195450 H2 H 0.000242750 0.571415520 0.550565140 H3 H 0.007493000 0.211833850 0.554291490 H4 H -0.099941900 0.111898360 0.490996050 H5 H 0.727823610 0.213415050 0.554410640 H6 H 0.059298600 0.449574410 0.585098010 H7 H 0.849015750 0.323018090 0.623793520 H8 H 0.348541480 0.295816660 0.727101920 H9 H 0.780834820 0.456577970 0.585932100 H10 H 1.076621190 0.299310410 0.731150010 H11 H 0.559288020 0.274234240 0.825032220 H12 H 1.252011120 0.256775400 0.917948640 H13 H 0.294577060 0.021001860 0.432811220 H14 H 0.440145690 0.688363600 0.519358670 H15 H -0.056883160 0.026208300 0.436542520 H16 H 0.085186960 0.677581400 0.521010390 H17 H 0.877634430 0.256329520 0.910067760 O1 O 0.733921460 0.582493840 0.550294390 O2 O 1.308389420 0.277110640 0.832333420 O3 O 0.630960170 0.110269570 0.489074610 #END data_TH1_00366 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 14.7996 _cell_length_b 15.9154 _cell_length_c 24.6428 _cell_angle_alpha 90.0 _cell_angle_beta 90.1347 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.002371630 0.229333400 0.620304280 C2 C -0.179615110 0.230979000 0.411626930 C3 C 0.260373670 0.127360090 0.572730790 C4 C -0.089725070 0.310035940 0.547580820 C5 C -0.133254150 0.307958590 0.496640590 C6 C 0.421927320 0.205598640 0.601745110 C7 C 0.097247920 0.124470450 0.574925490 C8 C 0.346839370 0.088686570 0.554939670 C9 C -0.133925340 0.233924360 0.465401210 C10 C 0.259515480 0.201809100 0.603552040 C11 C -0.218809160 0.378798160 0.427304560 C12 C -0.090472070 0.161791220 0.485702290 C13 C -0.042619370 0.155883370 0.649610380 C14 C 0.177124390 0.237924210 0.620210170 C15 C 0.002112540 0.091705730 0.563355120 C16 C -0.047950620 0.163703660 0.535410190 C17 C -0.119260660 0.084438700 0.721947790 C18 C -0.047782510 0.238456630 0.566375460 C19 C -0.080222970 0.158180990 0.700649470 C20 C 0.097335070 0.199246890 0.605866570 C21 C -0.160843640 -0.068614100 0.713617050 C22 C 0.177727580 0.089309410 0.558704720 C23 C -0.080920530 0.009172180 0.639543650 C24 C -0.042785270 0.081083250 0.618692200 C25 C -0.119874010 0.009539240 0.691581280 C26 C -0.195990900 0.014119050 0.794900550 C27 C 0.427487390 0.134158000 0.572073040 C28 C -0.221950930 0.309712010 0.395261070 C29 C -0.198815810 -0.059913570 0.767843370 N1 N 0.340955290 0.239112800 0.617291900 N2 N -0.176054620 0.378852100 0.476550950 N3 N -0.157637060 0.084608250 0.773148670 H1 H 0.002483700 0.287027580 0.644175880 H2 H 0.340182290 0.292379630 0.639348180 H3 H -0.089595010 0.367491330 0.571371040 H4 H -0.175485870 0.431758120 0.498970610 H5 H -0.092190700 0.105803280 0.460671240 H6 H 0.177203110 0.295391540 0.643988430 H7 H 0.002006660 0.034100950 0.539517450 H8 H -0.080094790 0.215657650 0.724418230 H9 H 0.180686090 0.032049640 0.534954620 H10 H -0.082470690 -0.049481330 0.617199420 H11 H -0.157122030 0.138270710 0.794805890 H12 H -0.229635050 -0.114585920 0.786154780 H13 H -0.256311770 0.311662140 0.356497680 H14 H 0.492580570 0.109214110 0.560396700 H15 H -0.249869720 0.437830770 0.415835740 H16 H 0.481083850 0.240237320 0.614844800 H17 H -0.223842120 0.021787080 0.835206790 O1 O 0.349003690 0.023812250 0.528035730 O2 O -0.162024160 -0.134547420 0.687781560 O3 O -0.180922550 0.167047450 0.383773520 #END data_TH1_00367 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 11.9284 _cell_length_b 21.7301 _cell_length_c 11.2053 _cell_angle_alpha 90.0 _cell_angle_beta 112.7189 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.031204410 0.310588320 0.690378080 C2 C 0.249826000 0.534115920 0.596187450 C3 C -0.112740120 0.379138800 0.963701490 C4 C 0.057034620 0.388283000 0.527570240 C5 C 0.111951960 0.442855210 0.508603000 C6 C -0.353808680 0.358694340 0.930011800 C7 C 0.049828510 0.365846260 0.887999330 C8 C -0.156205310 0.404102750 1.061787270 C9 C 0.191372390 0.476506220 0.614993360 C10 C -0.190982040 0.345867520 0.855956460 C11 C 0.140348810 0.516950910 0.363313290 C12 C 0.215344110 0.454943230 0.740905300 C13 C 0.141517850 0.273004290 0.774983600 C14 C -0.148785330 0.322396920 0.763553970 C15 C 0.177650390 0.371941400 0.888653550 C16 C 0.161823060 0.401691800 0.759601840 C17 C 0.272377920 0.184815080 0.841731330 C18 C 0.082246920 0.368332080 0.651921640 C19 C 0.166029650 0.212976030 0.753888610 C20 C -0.029686310 0.332508970 0.780245180 C21 C 0.464836240 0.188253320 1.042700890 C22 C 0.008486740 0.388717350 0.978090650 C23 C 0.324885450 0.278751440 0.968363290 C24 C 0.221128650 0.306310030 0.882733720 C25 C 0.352415600 0.217466670 0.949413020 C26 C 0.402100480 0.095949280 0.906815590 C27 C -0.283360080 0.391042050 1.035722120 C28 C 0.217506800 0.551450620 0.461323960 C29 C 0.482801560 0.124738750 1.012201860 N1 N -0.310235570 0.336516680 0.842053510 N2 N 0.088511830 0.464196530 0.384807120 N3 N 0.299701530 0.124508510 0.823338870 H1 H -0.030189480 0.284871010 0.607261720 H2 H -0.366060890 0.312696430 0.764886200 H3 H -0.004126750 0.362653700 0.444807150 H4 H 0.031650250 0.440047080 0.308823780 H5 H 0.276874420 0.481898960 0.820751200 H6 H -0.209905630 0.296777980 0.680748300 H7 H 0.238943860 0.397622710 0.971644050 H8 H 0.104853520 0.187371260 0.671093560 H9 H 0.066415780 0.414509120 1.062084250 H10 H 0.388327390 0.302630090 1.052182670 H11 H 0.242303260 0.101231830 0.746225030 H12 H 0.562988930 0.100891770 1.076440970 H13 H 0.257051460 0.592970550 0.441175950 H14 H -0.320509760 0.407985390 1.103551100 H15 H 0.115287030 0.529088060 0.262539410 H16 H -0.448443330 0.348540670 0.909040610 H17 H 0.413910690 0.048789010 0.882591080 O1 O -0.089407510 0.433241000 1.156368810 O2 O 0.535743350 0.215943010 1.137189730 O3 O 0.319298000 0.564116580 0.687692090 #END data_TH1_00368 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,1/2+y,1/2-z 4 1/2-x,-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,1/2-y,1/2+z 8 1/2+x,+y,1/2-z _cell_length_a 13.452 _cell_length_b 32.7866 _cell_length_c 12.525 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.017148990 0.124889870 0.841529300 C2 C -0.212171880 0.231710330 0.566666400 C3 C -0.125650700 0.010108820 0.772067850 C4 C 0.012876620 0.180658600 0.695156310 C5 C -0.045443040 0.206157130 0.629622170 C6 C -0.015875220 -0.058759650 0.716107330 C7 C -0.129805130 0.081257460 0.821885980 C8 C -0.179799020 -0.028455340 0.749205480 C9 C -0.149897090 0.204963710 0.635369260 C10 C -0.021291290 0.012058370 0.765786690 C11 C -0.055277160 0.257886060 0.493902090 C12 C -0.195533560 0.177920180 0.707546500 C13 C -0.022013340 0.135438050 0.952635540 C14 C 0.029284460 0.048788410 0.787651720 C15 C -0.175784480 0.122092930 0.853684760 C16 C -0.138732880 0.153010060 0.771566420 C17 C -0.013260170 0.154515650 1.137505970 C18 C -0.033903770 0.154512950 0.765008000 C19 C 0.034740280 0.145576600 1.040202830 C20 C -0.024981780 0.082800760 0.815295000 C21 C -0.169033950 0.162486150 1.247402360 C22 C -0.179041590 0.045381640 0.800522360 C23 C -0.173557140 0.142660620 1.054332630 C24 C -0.126836170 0.133924640 0.959300600 C25 C -0.117588780 0.153120620 1.145219150 C26 C -0.002769300 0.173636900 1.322533750 C27 C -0.116012230 -0.062698380 0.720698930 C28 C -0.155949690 0.258248170 0.495470630 C29 C -0.102729120 0.172853000 1.335340180 N1 N 0.031049340 -0.022703400 0.737760920 N2 N -0.000742310 0.232794800 0.558498060 N3 N 0.041624570 0.164814890 1.227083990 H1 H 0.098025790 0.126061080 0.836430030 H2 H 0.105717420 -0.021239240 0.733316650 H3 H 0.093438030 0.181814620 0.690100080 H4 H 0.074007990 0.233596240 0.554514770 H5 H -0.276082110 0.177729980 0.710044010 H6 H 0.109843060 0.049969380 0.782582200 H7 H -0.256539140 0.120921300 0.858769770 H8 H 0.115298600 0.146737770 1.035098390 H9 H -0.259301440 0.042878510 0.804659160 H10 H -0.253721910 0.141853870 1.062886370 H11 H 0.116265860 0.165793900 1.221383720 H12 H -0.135621970 0.179981280 1.411893490 H13 H -0.196994570 0.278456890 0.443365680 H14 H -0.150939390 -0.091641000 0.703108350 H15 H -0.012235790 0.277381200 0.441577270 H16 H 0.032714810 -0.083850330 0.695085320 H17 H 0.047667240 0.181267710 1.386921310 O1 O -0.270754690 -0.030770340 0.754222000 O2 O -0.259915260 0.161424530 1.255753350 O3 O -0.303341600 0.231111930 0.570469150 #END data_TH1_00369 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 19.3752 _cell_length_b 17.4018 _cell_length_c 18.3215 _cell_angle_alpha 90.0 _cell_angle_beta 59.1486 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.309944450 1.103456610 0.771510630 C2 C 0.176954790 1.397989590 0.929421570 C3 C 0.336183190 1.141264900 0.525806130 C4 C 0.314590840 1.222607070 0.853591620 C5 C 0.280553070 1.293994580 0.891294350 C6 C 0.480684420 1.111317210 0.375829550 C7 C 0.258874760 1.142790410 0.679318280 C8 C 0.340925380 1.155613880 0.443339930 C9 C 0.213368920 1.322785210 0.889867530 C10 C 0.402891700 1.113181130 0.528644930 C11 C 0.281129880 1.406335530 0.967428030 C12 C 0.180500780 1.279305500 0.850215960 C13 C 0.237236060 1.050048280 0.815585640 C14 C 0.397712020 1.099772270 0.607205550 C15 C 0.185778220 1.155392630 0.767999780 C16 C 0.213644200 1.209621230 0.813382490 C17 C 0.161806940 0.938533320 0.892143770 C18 C 0.281106160 1.181365340 0.815265770 C19 C 0.233914740 0.981114750 0.854173180 C20 C 0.326312270 1.114575060 0.681276190 C21 C 0.017801850 0.921547530 0.930545700 C22 C 0.264039700 1.155840450 0.602583560 C23 C 0.099420100 1.036594530 0.850799050 C24 C 0.169748600 1.078229820 0.813703200 C25 C 0.094165000 0.965946900 0.890716830 C26 C 0.087386570 0.826389570 0.968825700 C27 C 0.418841140 1.138250490 0.368645900 C28 C 0.216577700 1.437279160 0.968278710 C29 C 0.020209970 0.849466250 0.969688450 N1 N 0.473808990 1.098893660 0.452982730 N2 N 0.312779860 1.336920020 0.930344160 N3 N 0.156459840 0.868985930 0.931465800 H1 H 0.361996710 1.081687080 0.772979050 H2 H 0.521465060 1.078799360 0.455163600 H3 H 0.366440370 1.200903000 0.855037710 H4 H 0.360854880 1.316210930 0.931286050 H5 H 0.128795140 1.303060730 0.850186610 H6 H 0.449544510 1.078088680 0.608699160 H7 H 0.133808670 1.177132460 0.766527780 H8 H 0.285775330 0.959444530 0.855619670 H9 H 0.213786500 1.177430170 0.598236270 H10 H 0.046299050 1.056110760 0.850778360 H11 H 0.204933790 0.849479940 0.932410810 H12 H -0.033514680 0.814470320 0.999763870 H13 H 0.192935670 1.492328590 0.998135910 H14 H 0.426167950 1.147490910 0.306676840 H15 H 0.311346600 1.434663940 0.995971830 H16 H 0.538994850 1.098095470 0.321075450 H17 H 0.090312580 0.773033990 0.997570650 O1 O 0.283440670 1.180105720 0.439531410 O2 O -0.041824380 0.944461000 0.929948540 O3 O 0.118391240 1.424086710 0.928818330 #END data_TH1_00370 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 3/4-y,1/4+x,1/4+z 3 -x,1/2-y,+z 4 1/4+y,1/4-x,1/4+z 5 1/2+x,1/2+y,1/2+z 6 1/4-y,3/4+x,3/4+z 7 1/2-x,-y,1/2+z 8 3/4+y,3/4-x,3/4+z 9 -x,-y,-z 10 1/4+y,3/4-x,3/4-z 11 +x,1/2+y,-z 12 3/4-y,3/4+x,3/4-z 13 1/2-x,1/2-y,1/2-z 14 3/4+y,1/4-x,1/4-z 15 1/2+x,+y,1/2-z 16 1/4-y,1/4+x,1/4-z _cell_length_a 40.8585 _cell_length_b 40.8585 _cell_length_c 6.9119 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.106144090 0.112062360 0.685801000 C2 C 0.135389700 -0.008359390 1.094936920 C3 C 0.172524640 0.177708970 0.977272140 C4 C 0.121590090 0.050613890 0.674810130 C5 C 0.128568850 0.021822690 0.779435710 C6 C 0.215128650 0.218019860 0.771272190 C7 C 0.130064520 0.136577670 0.977186010 C8 C 0.194733160 0.199739630 1.087226680 C9 C 0.128074090 0.021852790 0.983048490 C10 C 0.172847860 0.177073490 0.773682570 C11 C 0.142912220 -0.035261980 0.780655880 C12 C 0.120507880 0.051064900 1.081187770 C13 C 0.072787730 0.121668090 0.767922280 C14 C 0.151676920 0.156088610 0.670902040 C15 C 0.105070340 0.112767800 1.062091130 C16 C 0.113691540 0.079188610 0.979313060 C17 C 0.016285650 0.137801350 0.760651790 C18 C 0.114269770 0.078824140 0.774864270 C19 C 0.045306120 0.129406020 0.662049840 C20 C 0.130634630 0.136180190 0.772739570 C21 C -0.015104790 0.147096160 1.069757390 C22 C 0.150744130 0.157076030 1.077258770 C23 C 0.043839600 0.130254810 1.068358300 C24 C 0.072185790 0.122056680 0.972367990 C25 C 0.015356940 0.138281600 0.964190500 C26 C -0.040284490 0.153957580 0.750007670 C27 C 0.216049970 0.219825200 0.966862560 C28 C 0.142853960 -0.036897610 0.976374040 C29 C -0.042825830 0.154890490 0.945309600 N1 N 0.194309850 0.197405580 0.675683550 N2 N 0.136030660 -0.006959840 0.683254720 N3 N -0.011781340 0.145715070 0.658525340 H1 H 0.106595710 0.111766920 0.528061870 H2 H 0.194499410 0.196911130 0.530009450 H3 H 0.122038250 0.050330540 0.517689510 H4 H 0.136372430 -0.006924830 0.537561170 H5 H 0.120333040 0.050281740 1.237947610 H6 H 0.152118280 0.155785960 0.513781850 H7 H 0.104622030 0.113063260 1.219591960 H8 H 0.045764830 0.129111510 0.504931000 H9 H 0.151092540 0.158145530 1.233949470 H10 H 0.042326140 0.130855120 1.224894280 H11 H -0.011061210 0.145355930 0.512895220 H12 H -0.065721510 0.161508930 1.013400750 H13 H 0.148402740 -0.059658090 1.049222640 H14 H 0.232802600 0.236383960 1.038253160 H15 H 0.148393000 -0.056202050 0.690174840 H16 H 0.230774070 0.232745880 0.679469740 H17 H -0.060607760 0.159667510 0.655210590 O1 O 0.194826180 0.200644710 1.264736360 O2 O -0.016406070 0.147665850 1.247149670 O3 O 0.135093620 -0.008828850 1.272497690 #END data_TH1_00371 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,+z 3 1/4-x,1/4+y,1/4+z 4 1/4+x,1/4-y,1/4+z 5 +x,1/2+y,1/2+z 6 -x,1/2-y,1/2+z 7 1/4-x,3/4+y,3/4+z 8 1/4+x,3/4-y,3/4+z 9 1/2+x,+y,1/2+z 10 1/2-x,-y,1/2+z 11 3/4-x,1/4+y,3/4+z 12 3/4+x,1/4-y,3/4+z 13 1/2+x,1/2+y,+z 14 1/2-x,1/2-y,+z 15 3/4-x,3/4+y,1/4+z 16 3/4+x,3/4-y,1/4+z _cell_length_a 39.8832 _cell_length_b 43.5307 _cell_length_c 6.9121 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.329353220 0.116354420 0.369855280 C2 C 0.455667540 0.143922490 -0.007796260 C3 C 0.304199330 0.031628730 0.080508980 C4 C 0.392227440 0.130607910 0.396731420 C5 C 0.422477760 0.137191040 0.299639540 C6 C 0.286427460 -0.020840190 0.287706840 C7 C 0.321064690 0.084920070 0.079315500 C8 C 0.295826210 0.003217750 -0.028731440 C9 C 0.423910380 0.137014080 0.096185510 C10 C 0.303232250 0.032214100 0.284023380 C11 C 0.480979440 0.150404830 0.313190780 C12 C 0.394687800 0.130161330 -0.009429710 C13 C 0.305379280 0.139550800 0.278373050 C14 C 0.311216230 0.059284700 0.386122590 C15 C 0.331336830 0.115873740 -0.006308710 C16 C 0.365141830 0.123729390 0.085086530 C17 C 0.263674870 0.179316150 0.269616140 C18 C 0.364044600 0.123986580 0.289461820 C19 C 0.284340770 0.159228340 0.376333070 C20 C 0.319993440 0.085198470 0.283693260 C21 C 0.242814910 0.200379770 -0.048035370 C22 C 0.313262870 0.058478380 -0.020092290 C23 C 0.286256830 0.158925620 -0.029926130 C24 C 0.306443320 0.139302680 0.073990610 C25 C 0.264492010 0.179301160 0.066047170 C26 C 0.221888980 0.219137320 0.264208260 C27 C 0.286865850 -0.022949300 0.092225510 C28 C 0.484061670 0.150620910 0.118055690 C29 C 0.221455970 0.220283350 0.068409300 N1 N 0.294304840 0.005755220 0.382628600 N2 N 0.451278170 0.143935860 0.403188790 N3 N 0.242228330 0.199391090 0.363667550 H1 H 0.328522170 0.116554550 0.527541800 H2 H 0.293628810 0.006226130 0.528247510 H3 H 0.391388960 0.130803840 0.553797070 H4 H 0.450196070 0.144047770 0.548754560 H5 H 0.396618640 0.130208920 -0.165857920 H6 H 0.310391930 0.059494750 0.543190140 H7 H 0.332167440 0.115671520 -0.163756520 H8 H 0.283517470 0.159420430 0.533401570 H9 H 0.313768240 0.057277520 -0.176707530 H10 H 0.286293720 0.159475050 -0.186712510 H11 H 0.241684340 0.199362520 0.509335040 H12 H 0.205075340 0.236161170 -0.006096320 H13 H 0.507908690 0.155826540 0.051156540 H14 H 0.280507450 -0.044321840 0.021369970 H15 H 0.501786590 0.155326480 0.409016350 H16 H 0.279836400 -0.040028760 0.379942880 H17 H 0.206204290 0.233741290 0.353134010 O1 O 0.296531460 0.002242250 -0.206161830 O2 O 0.243154890 0.200708000 -0.225595620 O3 O 0.457429960 0.143873970 -0.185087880 #END data_TH1_00372 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,1/2+y,1/2-z 4 1/2-x,-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,1/2-y,1/2+z 8 1/2+x,+y,1/2-z _cell_length_a 10.4908 _cell_length_b 35.9113 _cell_length_c 13.6822 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.493930290 0.124667450 0.881474620 C2 C 0.753616030 0.001429190 1.069605250 C3 C 0.685981530 0.216772980 1.020330160 C4 C 0.617082910 0.062416130 0.866689090 C5 C 0.679470260 0.032932750 0.915099310 C6 C 0.790975290 0.274735450 0.911325280 C7 C 0.571801870 0.158399310 1.025440900 C8 C 0.750802210 0.247635570 1.073056890 C9 C 0.688069870 0.032374580 1.017747030 C10 C 0.677394260 0.216615260 0.917672560 C11 C 0.794443980 -0.024923940 0.907121380 C12 C 0.633472270 0.061699430 1.071615180 C13 C 0.363375930 0.124446510 0.930925730 C14 C 0.615689110 0.187208270 0.868436610 C15 C 0.508529250 0.124295700 1.071271510 C16 C 0.572550370 0.090498770 1.024490970 C17 C 0.134846660 0.124234190 0.940963440 C18 C 0.564578840 0.090719670 0.921372010 C19 C 0.247074360 0.124442600 0.884261320 C20 C 0.563835690 0.158581590 0.922321680 C21 C 0.023641830 0.123810300 1.104270410 C22 C 0.632057910 0.187125090 1.073371850 C23 C 0.261598480 0.124039280 1.089273560 C24 C 0.371232890 0.124244490 1.034050570 C25 C 0.141339200 0.124030960 1.043710590 C26 C -0.094134840 0.124032630 0.949319060 C27 C 0.802535890 0.276582180 1.009800020 C28 C 0.806057450 -0.027147770 1.005538820 C29 C -0.094569570 0.123831980 1.048308430 N1 N 0.730555430 0.245829450 0.865671240 N2 N 0.733317100 0.004040230 0.862281250 N3 N 0.016364820 0.124229330 0.896328260 H1 H 0.487815810 0.124824050 0.801912320 H2 H 0.724298070 0.245659970 0.792221940 H3 H 0.610974340 0.062583560 0.787440180 H4 H 0.727057170 0.004497550 0.788840560 H5 H 0.641729080 0.060453580 1.150520730 H6 H 0.609575920 0.187352440 0.789187510 H7 H 0.514643790 0.124140680 1.150713110 H8 H 0.241017290 0.124601130 0.805009960 H9 H 0.640270700 0.188069550 1.152308950 H10 H 0.263361570 0.123882800 1.168487560 H11 H 0.011943710 0.124375350 0.822800150 H12 H -0.183605330 0.123682750 1.088157770 H13 H 0.854988100 -0.050424350 1.038835700 H14 H 0.850902080 0.299822300 1.043750350 H15 H 0.832758120 -0.045883800 0.858356490 H16 H 0.828783920 0.295970950 0.863153340 H17 H -0.180978260 0.124051360 0.906498130 O1 O 0.759310330 0.248275190 1.162517370 O2 O 0.027302650 0.123642890 1.193939020 O3 O 0.762153510 0.000443490 1.159042380 #END data_TH1_00373 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,1/2+z 3 1/2-x,1/2+y,1/2+z 4 1/2+x,1/2-y,+z _cell_length_a 13.5551 _cell_length_b 18.0294 _cell_length_c 10.5512 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.639417950 0.503464380 0.949127640 C2 C 0.805864630 0.761497510 0.700160060 C3 C 0.793159800 0.514749050 1.306580610 C4 C 0.612950400 0.626313610 0.826534000 C5 C 0.656195440 0.688283250 0.766879000 C6 C 0.692232760 0.507685830 1.536446720 C7 C 0.789447620 0.514320410 1.077712610 C8 C 0.850915610 0.518961060 1.426184270 C9 C 0.759420670 0.696389220 0.762809030 C10 C 0.689803700 0.507350410 1.308541570 C11 C 0.637397630 0.802900690 0.652819700 C12 C 0.819103260 0.641712650 0.819201640 C13 C 0.690324550 0.439159800 0.881219430 C14 C 0.635782650 0.503397950 1.194542560 C15 C 0.830405370 0.517146710 0.942914920 C16 C 0.777025400 0.581194980 0.877470890 C17 C 0.702383070 0.324035750 0.767814600 C18 C 0.673263150 0.573722530 0.880882780 C19 C 0.644329690 0.378851930 0.827162910 C20 C 0.685678560 0.506888530 1.081012980 C21 C 0.867771140 0.273279270 0.701435640 C22 C 0.842051800 0.518166190 1.189071780 C23 C 0.850638400 0.393002740 0.819835920 C24 C 0.794096890 0.446555950 0.877806720 C25 C 0.805786610 0.330730800 0.763753370 C26 C 0.712753000 0.208619720 0.654328600 C27 C 0.791634790 0.514803610 1.541206820 C28 C 0.736054540 0.814031570 0.645579470 C29 C 0.812432010 0.211689340 0.647119130 N1 N 0.641893030 0.504004860 1.424327220 N2 N 0.597650070 0.742189140 0.711327790 N3 N 0.658450970 0.262688880 0.712554340 H1 H 0.559356670 0.497730740 0.951736920 H2 H 0.567935420 0.498709400 1.425507280 H3 H 0.533206570 0.620582160 0.829157850 H4 H 0.523806910 0.736278560 0.714358400 H5 H 0.898300590 0.649577080 0.814466900 H6 H 0.556034740 0.497686940 1.197095460 H7 H 0.910345320 0.522875050 0.940318180 H8 H 0.564581440 0.373155160 0.829785940 H9 H 0.921650970 0.523863360 1.190786550 H10 H 0.930386660 0.396523380 0.815114560 H11 H 0.584451270 0.258011070 0.715572870 H12 H 0.853318750 0.168024720 0.600415010 H13 H 0.765240650 0.862638190 0.598642890 H14 H 0.829334140 0.517570350 1.631424460 H15 H 0.584408430 0.841301000 0.612829040 H16 H 0.646966080 0.504507990 1.620872060 H17 H 0.670377700 0.163316840 0.614544060 O1 O 0.941060620 0.525435160 1.426462310 O2 O 0.958031690 0.278097620 0.696936820 O3 O 0.895711600 0.769578150 0.695650590 #END data_TH1_00374 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 11.0352 _cell_length_b 10.8906 _cell_length_c 34.3288 _cell_angle_alpha 90.0 _cell_angle_beta 137.525 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.465489380 0.267438450 0.879521710 C2 C 0.835556670 0.734492500 0.955737890 C3 C -0.050042860 0.391923400 0.798623190 C4 C 0.655557840 0.419688650 0.883884000 C5 C 0.743987610 0.534026760 0.903171810 C6 C -0.367901900 0.319545760 0.687125500 C7 C 0.273562500 0.384498190 0.878616330 C8 C -0.222973530 0.438370120 0.773438170 C9 C 0.742764540 0.613694630 0.935164590 C10 C -0.045744540 0.313119640 0.767159260 C11 C 0.920414270 0.679987530 0.908989390 C12 C 0.651895520 0.577703670 0.947692780 C13 C 0.549761790 0.209772690 0.935709820 C14 C 0.119010880 0.269617800 0.791473100 C15 C 0.461206230 0.413022190 0.938576880 C16 C 0.565508870 0.466146730 0.928901230 C17 C 0.695180720 0.054298760 1.008452310 C18 C 0.567779550 0.386998200 0.896813700 C19 C 0.622408970 0.093772250 0.955411760 C20 C 0.275996150 0.305399820 0.846556010 C21 C 0.770108080 0.091490030 1.096842420 C22 C 0.112633240 0.426861530 0.854816930 C23 C 0.618576500 0.250141720 1.019579790 C24 C 0.547482290 0.288821020 0.967819890 C25 C 0.693761400 0.132108080 1.040850900 C26 C 0.840809210 -0.102704540 1.080763620 C27 C -0.381425820 0.395464550 0.715031340 C28 C 0.924387170 0.760806530 0.939907230 C29 C 0.843687760 -0.032502390 1.114007860 N1 N -0.206052890 0.278899090 0.711867630 N2 N 0.833487290 0.569707370 0.890897130 N3 N 0.769244500 -0.061813780 1.029491250 H1 H 0.467278130 0.206413050 0.854763740 H2 H -0.202662090 0.222504150 0.689432620 H3 H 0.657301830 0.358876910 0.859220510 H4 H 0.834180440 0.512561710 0.867996560 H5 H 0.653433370 0.641101570 0.972398310 H6 H 0.120857870 0.208830630 0.766828360 H7 H 0.459408440 0.473960030 0.963293440 H8 H 0.624158630 0.033006170 0.930738500 H9 H 0.104766170 0.487612130 0.877906730 H10 H 0.619529180 0.307818810 1.045540080 H11 H 0.770115450 -0.117336160 1.006237450 H12 H 0.901261500 -0.067483440 1.154365510 H13 H 0.994318290 0.847350070 0.953593460 H14 H -0.511465920 0.426038150 0.694285420 H15 H 0.985630280 0.697921160 0.896832440 H16 H -0.484084230 0.286713730 0.643733160 H17 H 0.894822060 -0.195011300 1.092803050 O1 O -0.229529270 0.507168670 0.800170830 O2 O 0.770093080 0.157954130 1.125717180 O3 O 0.835981980 0.805253190 0.983670550 #END data_TH1_00375 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,1/2+y,1/2-z 4 1/2-x,-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,1/2-y,1/2+z 8 1/2+x,+y,1/2-z _cell_length_a 28.4506 _cell_length_b 10.3253 _cell_length_c 20.9112 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.469824880 0.147187180 0.368160580 C2 C 0.455985780 0.697535720 0.420280070 C3 C 0.611688760 0.129769090 0.295848730 C4 C 0.449437260 0.332434230 0.446922720 C5 C 0.446544630 0.466977500 0.457770570 C6 C 0.676601500 -0.047716160 0.343698310 C7 C 0.533334810 0.219768350 0.297418950 C8 C 0.659984740 0.129175210 0.268662830 C9 C 0.458897100 0.555440960 0.409397540 C10 C 0.598744240 0.042960140 0.344663670 C11 C 0.428324460 0.644055740 0.528246120 C12 C 0.474220370 0.507786150 0.349896740 C13 C 0.439932120 0.131549700 0.307967980 C14 C 0.552844580 0.044367490 0.370083890 C15 C 0.492866150 0.308666670 0.277962080 C16 C 0.477067410 0.376504590 0.339224510 C17 C 0.379904660 0.041554310 0.240566690 C18 C 0.464553930 0.288709840 0.388208110 C19 C 0.404161320 0.043414220 0.299358980 C20 C 0.520790670 0.132065130 0.346427540 C21 C 0.366672290 0.127311300 0.129151870 C22 C 0.578149090 0.218251400 0.272664010 C23 C 0.428716540 0.217305570 0.201589910 C24 C 0.452431340 0.219256070 0.258938680 C25 C 0.392000700 0.128367360 0.191352610 C26 C 0.319593230 -0.050028930 0.173871880 C27 C 0.691311410 0.033065380 0.296754830 C28 C 0.439663300 0.734236620 0.483811200 C29 C 0.329460650 0.030732620 0.124630020 N1 N 0.631827410 -0.044001420 0.367384900 N2 N 0.431487920 0.514161210 0.516281660 N3 N 0.343760340 -0.045870280 0.230352130 H1 H 0.460168120 0.079495960 0.405972510 H2 H 0.622488660 -0.106029180 0.402314200 H3 H 0.439823180 0.264975350 0.484573830 H4 H 0.422669720 0.450688370 0.550826340 H5 H 0.483476260 0.578389670 0.313657530 H6 H 0.543209950 -0.023039720 0.407747900 H7 H 0.502511870 0.376256100 0.240209230 H8 H 0.394553330 -0.024003870 0.337030780 H9 H 0.589214820 0.283791150 0.235070350 H10 H 0.437178470 0.282834950 0.162760410 H11 H 0.335164620 -0.107899840 0.265632020 H12 H 0.309703490 0.025044480 0.080532080 H13 H 0.436788880 0.836314610 0.494735560 H14 H 0.726970660 0.027747820 0.279023960 H15 H 0.416130930 0.669466400 0.575685470 H16 H 0.699363680 -0.119721200 0.365146140 H17 H 0.292082980 -0.122375760 0.171398280 O1 O 0.671955080 0.204104290 0.226099550 O2 O 0.376702670 0.202185440 0.085647440 O3 O 0.466612240 0.776221040 0.378720910 #END data_TH1_00376 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,+z 3 1/4-x,1/4+y,1/4+z 4 1/4+x,1/4-y,1/4+z 5 +x,1/2+y,1/2+z 6 -x,1/2-y,1/2+z 7 1/4-x,3/4+y,3/4+z 8 1/4+x,3/4-y,3/4+z 9 1/2+x,+y,1/2+z 10 1/2-x,-y,1/2+z 11 3/4-x,1/4+y,3/4+z 12 3/4+x,1/4-y,3/4+z 13 1/2+x,1/2+y,+z 14 1/2-x,1/2-y,+z 15 3/4-x,3/4+y,1/4+z 16 3/4+x,3/4-y,1/4+z _cell_length_a 40.1058 _cell_length_b 43.4552 _cell_length_c 6.9094 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.333925950 0.365172850 0.496682510 C2 C 0.459499970 0.393016180 0.874265230 C3 C 0.270071740 0.430582720 0.785113710 C4 C 0.396701060 0.378478940 0.469691890 C5 C 0.426764490 0.385166380 0.566769740 C6 C 0.228597090 0.470039220 0.577202280 C7 C 0.311153740 0.389940260 0.786952400 C8 C 0.248713800 0.452546560 0.894051960 C9 C 0.427940370 0.385992510 0.770297390 C10 C 0.269509060 0.429584450 0.581529020 C11 C 0.485149720 0.397594580 0.553115990 C12 C 0.398648200 0.380045950 0.876000620 C13 C 0.324018180 0.334538160 0.588630660 C14 C 0.289864520 0.408659980 0.479718510 C15 C 0.335434610 0.366561820 0.872983670 C16 C 0.369283710 0.373516190 0.781498180 C17 C 0.306501810 0.281716140 0.598128910 C18 C 0.368444770 0.372757010 0.577048390 C19 C 0.314998460 0.308195940 0.490997760 C20 C 0.310348250 0.389172880 0.582500300 C21 C 0.298302330 0.254360740 0.916294710 C22 C 0.291268250 0.410377100 0.886078080 C23 C 0.316533130 0.309408840 0.897409130 C24 C 0.324832110 0.335275480 0.793087880 C25 C 0.307210940 0.282142470 0.801776670 C26 C 0.288940630 0.228809240 0.604277930 C27 C 0.227944210 0.472177380 0.772732430 C28 C 0.487982280 0.398749980 0.748318860 C29 C 0.289109840 0.227676940 0.800174200 N1 N 0.248624750 0.449497930 0.482566200 N2 N 0.455629090 0.391035210 0.463133840 N3 N 0.297314630 0.254851050 0.504413550 H1 H 0.333293260 0.364592020 0.338938450 H2 H 0.248261820 0.448743720 0.336897610 H3 H 0.396059690 0.377899000 0.312568940 H4 H 0.454729910 0.390433610 0.317515490 H5 H 0.400378180 0.380860660 1.032484010 H6 H 0.289242660 0.408073300 0.322593780 H7 H 0.336065890 0.367144260 1.030488900 H8 H 0.314368670 0.307625720 0.333871830 H9 H 0.291121550 0.411717020 1.042738340 H10 H 0.316828530 0.308990270 1.054266620 H11 H 0.296824070 0.254597980 0.358688960 H12 H 0.282353620 0.206724140 0.875003440 H13 H 0.511690230 0.404004030 0.815203260 H14 H 0.211825000 0.488671130 0.843356330 H15 H 0.506028030 0.401783310 0.457219940 H16 H 0.213348630 0.484425000 0.484699020 H17 H 0.282184490 0.209223770 0.515588680 O1 O 0.248854030 0.453775490 1.071537970 O2 O 0.298757380 0.254273050 1.093930080 O3 O 0.461032540 0.393854620 1.051620030 #END data_TH1_00377 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,1/2+y,1/2-z 4 1/2-x,-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,1/2-y,1/2+z 8 1/2+x,+y,1/2-z _cell_length_a 11.1574 _cell_length_b 22.9668 _cell_length_c 22.4806 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.965221080 0.127217330 0.215537430 C2 C 1.163918230 0.205872690 -0.008894030 C3 C 0.639409890 0.046961790 0.152678710 C4 C 1.144927960 0.131901070 0.142773460 C5 C 1.190006950 0.151800640 0.087818710 C6 C 0.576157810 -0.065760440 0.186261510 C7 C 0.778676710 0.127319870 0.157833710 C8 C 0.525759850 0.022043630 0.129318600 C9 C 1.117361370 0.184648600 0.049169120 C10 C 0.713911200 0.014647130 0.190924940 C11 C 1.352869580 0.157964810 0.018027700 C12 C 0.998819580 0.197414310 0.066107920 C13 C 0.921041990 0.183762440 0.243818170 C14 C 0.821474730 0.038715010 0.212817310 C15 C 0.829106730 0.187849060 0.144898110 C16 C 0.954669250 0.178026560 0.119725330 C17 C 0.898921080 0.256496410 0.319768750 C18 C 1.028570290 0.145082330 0.158129000 C19 C 0.947174340 0.203031600 0.300355130 C20 C 0.852677990 0.094403110 0.196213890 C21 C 0.773749900 0.346193420 0.301999580 C22 C 0.673723200 0.103759370 0.136511950 C23 C 0.800069030 0.268902060 0.224485220 C24 C 0.847080250 0.216729090 0.205462950 C25 C 0.825145390 0.289747900 0.282017730 C26 C 0.877965450 0.328785040 0.396461960 C27 C 0.500539680 -0.037047880 0.149370420 C28 C 1.287802810 0.189714640 -0.021150620 C29 C 0.806450670 0.362848310 0.362416850 N1 N 0.679909310 -0.041237310 0.206754980 N2 N 1.306618590 0.139294080 0.071022660 N3 N 0.923433180 0.277118430 0.376365210 H1 H 1.022278160 0.101798480 0.245147800 H2 H 0.733351890 -0.064280710 0.234126930 H3 H 1.201729600 0.106579210 0.172279950 H4 H 1.358437030 0.115781260 0.098744940 H5 H 0.945195590 0.222783070 0.035365790 H6 H 0.878336170 0.013412050 0.242312390 H7 H 0.772133330 0.213225490 0.115330170 H8 H 1.004004150 0.177700030 0.329839560 H9 H 0.614420090 0.127498780 0.107005700 H10 H 0.742972340 0.295518590 0.196509090 H11 H 0.976242290 0.253254390 0.403302700 H12 H 0.771862690 0.403500010 0.379595840 H13 H 1.326950330 0.203843040 -0.062729200 H14 H 0.419114430 -0.057640590 0.133915830 H15 H 1.445014290 0.145553000 0.009701210 H16 H 0.558931050 -0.109669730 0.201629810 H17 H 0.903224600 0.340435270 0.441437120 O1 O 0.459608850 0.049514900 0.095914840 O2 O 0.709204500 0.375811640 0.269757240 O3 O 1.101981150 0.234554060 -0.043213790 #END data_TH1_00378 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,1/2+y,1/2-z 4 1/2-x,-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,1/2-y,1/2+z 8 1/2+x,+y,1/2-z _cell_length_a 11.0081 _cell_length_b 24.9106 _cell_length_c 22.3433 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.452333260 0.686251410 0.644027310 C2 C -0.035395150 0.638837690 0.561343970 C3 C 0.564945880 0.527846880 0.698877530 C4 C 0.288725140 0.693083850 0.561077070 C5 C 0.169476400 0.680783240 0.542568260 C6 C 0.783983870 0.483691080 0.660207570 C7 C 0.423321840 0.601906320 0.698811100 C8 C 0.598006420 0.473026310 0.719576800 C9 C 0.090554980 0.652038250 0.580374310 C10 C 0.642024990 0.557072650 0.660610160 C11 C 0.013063880 0.685488030 0.467606760 C12 C 0.132280830 0.635675490 0.637043120 C13 C 0.429648020 0.714912390 0.703430080 C14 C 0.609768780 0.609031000 0.641268250 C15 C 0.308258400 0.633068000 0.714747380 C16 C 0.248639480 0.647643140 0.655181730 C17 C 0.447426550 0.784649600 0.777115140 C18 C 0.326970460 0.676538130 0.616782800 C19 C 0.477553760 0.763650360 0.720423260 C20 C 0.501552660 0.630825700 0.660385950 C21 C 0.337168910 0.778048070 0.875717810 C22 C 0.454955610 0.551200130 0.717645620 C23 C 0.322064970 0.706597900 0.797192050 C24 C 0.351374330 0.686039370 0.741878310 C25 C 0.369585400 0.756305450 0.815829470 C26 C 0.466537780 0.854955060 0.850276830 C27 C 0.714047400 0.453464740 0.696974480 C28 C -0.067345250 0.658001120 0.501755570 C29 C 0.392286430 0.829763680 0.889616360 N1 N 0.750206160 0.533984690 0.642213620 N2 N 0.128168820 0.696821830 0.486820050 N3 N 0.494063630 0.833554800 0.795580270 H1 H 0.512730430 0.708543510 0.614380520 H2 H 0.805221200 0.554969040 0.614832910 H3 H 0.348915950 0.715286200 0.531559860 H4 H 0.184795970 0.717382670 0.459840680 H5 H 0.069319060 0.613609290 0.665084160 H6 H 0.669900240 0.631250510 0.611737640 H7 H 0.247955330 0.610805850 0.744347180 H8 H 0.537717660 0.785843060 0.690883700 H9 H 0.397630210 0.527664590 0.747100480 H10 H 0.262419180 0.685769590 0.828030180 H11 H 0.549744590 0.853767000 0.767807040 H12 H 0.372254220 0.847733530 0.932562530 H13 H -0.157784700 0.649658200 0.485286100 H14 H 0.743281550 0.413804470 0.710411080 H15 H -0.009030020 0.700047280 0.423241690 H16 H 0.870445220 0.469840220 0.642968410 H17 H 0.508310440 0.893385350 0.859810130 O1 O 0.532016990 0.446895790 0.752929770 O2 O 0.269488160 0.753938450 0.910123300 O3 O -0.105566780 0.613798500 0.593648840 #END data_TH1_00379 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 +x,-y,1/2+z 3 1/2+x,1/2+y,+z 4 1/2+x,1/2-y,1/2+z _cell_length_a 6.912 _cell_length_b 32.3699 _cell_length_c 13.6329 _cell_angle_alpha 90.0 _cell_angle_beta 74.669 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.255081770 0.624321240 0.184785780 C2 C 0.816842840 0.522018310 -0.106183760 C3 C 0.568804990 0.740805810 0.132856860 C4 C 0.322337950 0.572127270 0.035588660 C5 C 0.463446250 0.547669720 -0.033962740 C6 C 0.378289620 0.813023580 0.097350000 C7 C 0.553919370 0.667498140 0.167097680 C8 C 0.686156650 0.779868160 0.115570210 C9 C 0.666677890 0.547684920 -0.033213170 C10 C 0.365955730 0.740041320 0.131459380 C11 C 0.537364990 0.499197500 -0.172581500 C12 C 0.727461430 0.572492050 0.038025200 C13 C 0.285708380 0.610122340 0.286489740 C14 C 0.256110720 0.702824440 0.147962310 C15 C 0.629844880 0.624903890 0.187739150 C16 C 0.589951060 0.596383560 0.105961620 C17 C 0.191143670 0.585681590 0.458922060 C18 C 0.386307420 0.596082640 0.104403770 C19 C 0.137342240 0.597949540 0.370444720 C20 C 0.350299250 0.667157290 0.165501360 C21 C 0.451861630 0.572974290 0.554449880 C22 C 0.660891770 0.703851300 0.150979500 C23 C 0.541528040 0.598445240 0.374569740 C24 C 0.489295760 0.610430900 0.288151020 C25 C 0.393319590 0.585845640 0.461580030 C26 C 0.093092230 0.561209380 0.631577700 C27 C 0.573596650 0.815886390 0.097701970 C28 C 0.734835410 0.497797920 -0.175900600 C29 C 0.284536400 0.560654240 0.639165240 N1 N 0.275740910 0.776457220 0.113601910 N2 N 0.404081100 0.523233270 -0.104172350 N3 N 0.045616110 0.573270930 0.544668410 H1 H 0.097984410 0.624078370 0.183544390 H2 H 0.130581310 0.775838880 0.112636830 H3 H 0.165844000 0.571895420 0.034376010 H4 H 0.258590750 0.523271830 -0.104576360 H5 H 0.884959100 0.571821540 0.036635510 H6 H 0.099626950 0.702567730 0.146732430 H7 H 0.786707800 0.625148780 0.188972840 H8 H -0.019125830 0.597713830 0.369185250 H9 H 0.817219010 0.705472660 0.151576930 H10 H 0.695778680 0.598228730 0.379057560 H11 H -0.098953370 0.573177990 0.542597570 H12 H 0.317273800 0.550953870 0.708987100 H13 H 0.836551980 0.478469810 -0.230937130 H14 H 0.650608360 0.845271330 0.084587030 H15 H 0.473706850 0.481422550 -0.223736740 H16 H 0.292225280 0.839436990 0.084217030 H17 H -0.033140480 0.552166610 0.693687490 O1 O 0.863163020 0.781169390 0.116464790 O2 O 0.627296120 0.572915630 0.558286450 O3 O 0.994716260 0.521618470 -0.106761240 #END data_TH1_00380 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,+y,1/2-z 4 1/2-x,1/2-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,-y,1/2+z 8 1/2+x,1/2+y,1/2-z _cell_length_a 19.6951 _cell_length_b 10.3325 _cell_length_c 29.5514 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.383167510 0.648045850 0.441315500 C2 C 0.441165020 1.198335220 0.441625530 C3 C 0.242037700 0.630105650 0.329857660 C4 C 0.471543480 0.833655620 0.441130930 C5 C 0.483590190 0.968172580 0.441212030 C6 C 0.258659980 0.452992130 0.259571930 C7 C 0.281493180 0.720103800 0.400560430 C8 C 0.191415260 0.629314670 0.292525010 C9 C 0.429086080 1.056271830 0.441533680 C10 C 0.297268520 0.543662820 0.329968260 C11 C 0.562639940 1.145567430 0.441029590 C12 C 0.362219820 1.008278470 0.441769490 C13 C 0.337502360 0.632073400 0.482726460 C14 C 0.344961120 0.545254370 0.365547880 C15 C 0.281537980 0.808848660 0.441906830 C16 C 0.350365890 0.877022010 0.441688920 C17 C 0.299365040 0.541771400 0.553156920 C18 C 0.405557700 0.789594830 0.441368280 C19 C 0.346385850 0.543971180 0.517185890 C20 C 0.336724730 0.632768240 0.400261700 C21 C 0.194236300 0.626799970 0.591663930 C22 C 0.234992750 0.718407510 0.365806880 C23 C 0.236431880 0.717130120 0.518207380 C24 C 0.282271900 0.719412000 0.483070850 C25 C 0.244146820 0.628216460 0.553910610 C26 C 0.262074470 0.449887140 0.623676530 C27 C 0.204453210 0.533421930 0.257413960 C28 C 0.512563360 1.235407510 0.441334760 C29 C 0.207919160 0.530286270 0.626456080 N1 N 0.304069160 0.456878150 0.294543610 N2 N 0.549338080 1.015688980 0.440969620 N3 N 0.306823080 0.454370060 0.588336920 H1 H 0.425770280 0.580638300 0.441065500 H2 H 0.343626230 0.395112360 0.294692000 H3 H 0.513964370 0.766479220 0.440880530 H4 H 0.588260100 0.952476430 0.440737020 H5 H 0.321379910 1.078606100 0.442009950 H6 H 0.387404790 0.478129700 0.365313050 H7 H 0.238999830 0.876154850 0.442152760 H8 H 0.388824410 0.476835680 0.516925050 H9 H 0.191927800 0.783665490 0.364726750 H10 H 0.193394610 0.782371960 0.519782130 H11 H 0.346370210 0.392604100 0.587728200 H12 H 0.173415660 0.524347250 0.654852900 H13 H 0.524727270 1.337482370 0.441372280 H14 H 0.169425550 0.527976510 0.229291470 H15 H 0.615959470 1.171256810 0.440816780 H16 H 0.269172790 0.381152640 0.233813140 H17 H 0.273060940 0.377594280 0.649191120 O1 O 0.142927220 0.703924600 0.291808470 O2 O 0.145748520 0.701350560 0.592930270 O3 O 0.394327540 1.276705760 0.441889950 #END data_TH1_00381 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,1/2+z 3 1/2-x,1/2+y,1/2+z 4 1/2+x,1/2-y,+z _cell_length_a 27.6177 _cell_length_b 6.9196 _cell_length_c 14.8087 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.147765870 0.750720160 0.868357020 C2 C 0.055405760 1.148772540 0.569850810 C3 C 0.078627820 1.039703920 1.091959850 C4 C 0.100912830 0.734310630 0.717053050 C5 C 0.078818360 0.836278670 0.645654840 C6 C 0.035338430 0.832503300 1.231748360 C7 C 0.122335840 1.041020900 0.950686170 C8 C 0.055466500 1.148814400 1.166913660 C9 C 0.078589630 1.039674810 0.644784560 C10 C 0.078854820 0.836308340 1.091094060 C11 C 0.035247740 0.832450620 0.505059190 C12 C 0.100749750 1.140290090 0.716281560 C13 C 0.198729750 0.836536920 0.868354800 C14 C 0.100931270 0.734330850 1.019680150 C15 C 0.147833590 1.126666980 0.868351980 C16 C 0.122329590 1.041010820 0.786024020 C17 C 0.285680320 0.835708380 0.868399150 C18 C 0.122307780 0.836750260 0.786072740 C19 C 0.241451560 0.733924310 0.868376480 C20 C 0.122312170 0.836761360 0.950641210 C21 C 0.332668540 1.148005460 0.868418860 C22 C 0.100773400 1.140309720 1.020445010 C23 C 0.241996870 1.139896990 0.868369500 C24 C 0.198795090 1.040798220 0.868352120 C25 C 0.286251880 1.039100950 0.868394800 C26 C 0.372752680 0.831518600 0.868462470 C27 C 0.033852970 1.027866690 1.236682820 C28 C 0.033758860 1.027813460 0.500122290 C29 C 0.375839990 1.026868230 0.868461380 N1 N 0.057031000 0.737698570 1.161563970 N2 N 0.056971970 0.737656780 0.575213010 N3 N 0.329288740 0.736904080 0.868433390 H1 H 0.147735430 0.593124830 0.868361020 H2 H 0.057236640 0.592164710 1.160807460 H3 H 0.100889370 0.577334100 0.717084760 H4 H 0.057176020 0.592123070 0.575976470 H5 H 0.099953370 1.296811510 0.713628220 H6 H 0.100909670 0.577354170 1.019655510 H7 H 0.147860420 1.284024020 0.868351280 H8 H 0.241408540 0.576947840 0.868386530 H9 H 0.099984780 1.296831500 1.023103330 H10 H 0.243666970 1.296411730 0.868373840 H11 H 0.328794370 0.591372200 0.868437460 H12 H 0.410777220 1.097482260 0.868493310 H13 H 0.016292900 1.098571020 0.443731380 H14 H 0.016410970 1.098631800 1.293097270 H15 H 0.019374930 0.740215550 0.453908240 H16 H 0.019484900 0.740276030 1.282923330 H17 H 0.404417940 0.739153000 0.868492110 O1 O 0.054877850 1.326141740 1.168883610 O2 O 0.333927660 1.325327050 0.868443630 O3 O 0.054812610 1.326099500 0.567879240 #END data_TH1_00382 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 10.6889 _cell_length_b 18.5005 _cell_length_c 13.9296 _cell_angle_alpha 90.0 _cell_angle_beta 77.939 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.547692380 0.101911060 0.776716990 C2 C 0.410633190 0.392785310 0.682436460 C3 C 0.868864320 0.149148890 0.909296910 C4 C 0.374487810 0.200925650 0.784936770 C5 C 0.344917450 0.272003100 0.760657850 C6 C 0.885233460 0.092596100 1.091749300 C7 C 0.753381280 0.160124470 0.778331930 C8 C 0.982349500 0.167688170 0.950577850 C9 C 0.440676780 0.317730720 0.708458340 C10 C 0.771442250 0.104077470 0.960718990 C11 C 0.189385520 0.366579290 0.765418810 C12 C 0.566676940 0.291548390 0.680729280 C13 C 0.610823090 0.071340150 0.676403690 C14 C 0.664261900 0.086844780 0.920866080 C15 C 0.726439250 0.185349500 0.680200950 C16 C 0.595714650 0.222193430 0.704365540 C17 C 0.648580060 -0.013540050 0.543038290 C18 C 0.498647960 0.176827490 0.756802570 C19 C 0.580786610 0.006934510 0.637086740 C20 C 0.656224550 0.114795870 0.830729480 C21 C 0.817656210 0.010056700 0.390763620 C22 C 0.857924040 0.176883210 0.817340970 C23 C 0.774014990 0.096577680 0.532136040 C24 C 0.707953290 0.116646510 0.623920290 C25 C 0.745517540 0.031080990 0.489999100 C26 C 0.684810640 -0.099292580 0.410356220 C27 C 0.982181140 0.135575500 1.046148610 C28 C 0.276879940 0.413282640 0.715388560 C29 C 0.779030300 -0.058909250 0.355515680 N1 N 0.782471950 0.076866980 1.051199210 N2 N 0.221012720 0.297924930 0.787867750 N3 N 0.620754620 -0.077968000 0.501388080 H1 H 0.472763330 0.066935300 0.817180100 H2 H 0.712652130 0.044626980 1.087864820 H3 H 0.299882560 0.166070090 0.825242950 H4 H 0.152647610 0.265113580 0.825218660 H5 H 0.638196420 0.328089440 0.640621680 H6 H 0.589603400 0.052008620 0.961144130 H7 H 0.801256560 0.220274610 0.639805940 H8 H 0.506152050 -0.027893830 0.677413220 H9 H 0.934532860 0.211414690 0.779607720 H10 H 0.849156940 0.129713450 0.489434460 H11 H 0.551357180 -0.109812530 0.539470450 H12 H 0.827942350 -0.077261700 0.283741050 H13 H 0.248869980 0.467263620 0.698744220 H14 H 1.062193030 0.147015780 1.080146130 H15 H 0.089605550 0.380830960 0.790479460 H16 H 0.883439640 0.068261630 1.162750810 H17 H 0.654807310 -0.150657490 0.385403230 O1 O 1.068277650 0.206905540 0.906892600 O2 O 0.902529000 0.048206480 0.343366850 O3 O 0.492785290 0.433492650 0.636987400 #END data_TH1_00383 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 3/4-y,1/4+x,1/4+z 3 -x,1/2-y,+z 4 1/4+y,1/4-x,1/4+z 5 1/2+x,1/2+y,1/2+z 6 1/4-y,3/4+x,3/4+z 7 1/2-x,-y,1/2+z 8 3/4+y,3/4-x,3/4+z 9 -x,-y,-z 10 1/4+y,3/4-x,3/4-z 11 +x,1/2+y,-z 12 3/4-y,3/4+x,3/4-z 13 1/2-x,1/2-y,1/2-z 14 3/4+y,1/4-x,1/4-z 15 1/2+x,+y,1/2-z 16 1/4-y,1/4+x,1/4-z _cell_length_a 46.1245 _cell_length_b 46.1245 _cell_length_c 6.9116 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.153559680 0.253583850 0.677434080 C2 C 0.140946920 0.362793570 0.270217520 C3 C 0.228710310 0.219385140 0.384263850 C4 C 0.147633150 0.309391930 0.689406780 C5 C 0.144604100 0.335500820 0.585240030 C6 C 0.276520400 0.198809950 0.589217590 C7 C 0.180839460 0.240612540 0.385415870 C8 C 0.253869420 0.207891670 0.273739270 C9 C 0.144132510 0.335397640 0.381624500 C10 C 0.228854310 0.219939270 0.587868310 C11 C 0.139089770 0.387348000 0.584931680 C12 C 0.146732590 0.308832020 0.283017450 C13 C 0.128731240 0.235435410 0.595396570 C14 C 0.204875000 0.230882770 0.691191900 C15 C 0.152754130 0.252804180 0.301128480 C16 C 0.149691830 0.283328750 0.384443950 C17 C 0.086682330 0.204755980 0.602815720 C18 C 0.150130960 0.283735150 0.588900860 C19 C 0.108280970 0.220567400 0.701346310 C20 C 0.181261760 0.241043890 0.589871090 C21 C 0.063316130 0.187548070 0.293777510 C22 C 0.204262560 0.229922470 0.284812710 C23 C 0.107182410 0.219559320 0.295021960 C24 C 0.128279770 0.235001710 0.390942500 C25 C 0.085987460 0.204145910 0.399269580 C26 C 0.044584970 0.174035450 0.613608760 C27 C 0.277771340 0.197660480 0.393581960 C28 C 0.138474920 0.388760390 0.389237500 C29 C 0.042690330 0.172553370 0.418304000 N1 N 0.252944650 0.209555470 0.685339680 N2 N 0.142047790 0.361678060 0.681881880 N3 N 0.065797750 0.189564320 0.705020740 H1 H 0.153898710 0.253910920 0.835179680 H2 H 0.253000850 0.209972260 0.831025500 H3 H 0.147972780 0.309708100 0.846533680 H4 H 0.142392300 0.361701120 0.827576430 H5 H 0.146294510 0.309486000 0.126268390 H6 H 0.205203070 0.231212900 0.848318730 H7 H 0.152417960 0.252478020 0.143621160 H8 H 0.108625980 0.220896080 0.858471500 H9 H 0.204825570 0.229195860 0.128095500 H10 H 0.106054050 0.218653910 0.138482310 H11 H 0.066336440 0.190030720 0.850656030 H12 H 0.025651860 0.160079660 0.350269530 H13 H 0.136110160 0.409406590 0.316751660 H14 H 0.296735400 0.189036060 0.321762780 H15 H 0.137280310 0.406401220 0.675748220 H16 H 0.294059530 0.191312620 0.680637700 H17 H 0.029463360 0.163044660 0.708463680 O1 O 0.254162760 0.207231190 0.096207440 O2 O 0.062347720 0.186740430 0.116379870 O3 O 0.140496800 0.363157110 0.092662220 #END data_TH1_00384 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,-z _cell_length_a 23.6364 _cell_length_b 10.2608 _cell_length_c 10.8263 _cell_angle_alpha 90.0 _cell_angle_beta 70.9741 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.151274940 0.327861170 0.427306080 C2 C 0.172734630 0.352978140 0.945350060 C3 C 0.120558790 -0.084425810 0.403737700 C4 C 0.119342150 0.432951630 0.657310700 C5 C 0.125797200 0.436092800 0.782237430 C6 C 0.025249980 -0.177975050 0.331085960 C7 C 0.176044790 0.098202280 0.446099990 C8 C 0.112675780 -0.227797310 0.397640540 C9 C 0.165547670 0.350557610 0.813935140 C10 C 0.080981630 0.002796160 0.373635810 C11 C 0.098331940 0.528873840 0.997740140 C12 C 0.198862290 0.261590920 0.719107000 C13 C 0.215908360 0.344869100 0.338239050 C14 C 0.088888960 0.138567430 0.379723350 C15 C 0.225046280 0.168715920 0.483442910 C16 C 0.192618350 0.258382960 0.597130380 C17 C 0.297307950 0.436199910 0.164198100 C18 C 0.152546120 0.344821180 0.566557800 C19 C 0.235864600 0.433029270 0.237429840 C20 C 0.135980430 0.184729280 0.415617210 C21 C 0.402612890 0.353105630 0.116958280 C22 C 0.168259170 -0.034282110 0.440100070 C23 C 0.315970960 0.261669290 0.297107360 C24 C 0.256016950 0.258431340 0.368682460 C25 C 0.337721250 0.350661630 0.193500740 C26 C 0.378160880 0.529063340 -0.010606850 C27 C 0.061662120 -0.267070640 0.358770720 C28 C 0.135734800 0.449377720 1.034485120 C29 C 0.419356940 0.449561810 0.012458220 N1 N 0.034079660 -0.046839530 0.337887080 N2 N 0.093061440 0.523517190 0.875768800 N3 N 0.318841270 0.523663110 0.062174400 H1 H 0.120348200 0.394570250 0.403776100 H2 H 0.005815690 0.015748180 0.316387760 H3 H 0.088540470 0.499378930 0.633833980 H4 H 0.064642950 0.584624550 0.852878670 H5 H 0.229069660 0.197048420 0.746559460 H6 H 0.058094670 0.205051560 0.356294610 H7 H 0.255922600 0.102100820 0.506941420 H8 H 0.205046770 0.499457160 0.214012100 H9 H 0.197939010 -0.103983820 0.462665490 H10 H 0.348223140 0.197126250 0.317189090 H11 H 0.289844450 0.584777310 0.041377630 H12 H 0.465972030 0.456197840 -0.046866770 H13 H 0.138901460 0.455983400 1.131721020 H14 H 0.053493280 -0.370179860 0.352500750 H15 H 0.070509470 0.601080540 1.062589400 H16 H -0.012857060 -0.205293890 0.302049940 H17 H 0.389753390 0.601301540 -0.087779760 O1 O 0.146691630 -0.305431590 0.423551360 O2 O 0.438556830 0.279300370 0.140957250 O3 O 0.207143070 0.279173610 0.974884800 #END data_TH1_00385 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,+z 3 1/4-x,1/4+y,1/4+z 4 1/4+x,1/4-y,1/4+z 5 +x,1/2+y,1/2+z 6 -x,1/2-y,1/2+z 7 1/4-x,3/4+y,3/4+z 8 1/4+x,3/4-y,3/4+z 9 1/2+x,+y,1/2+z 10 1/2-x,-y,1/2+z 11 3/4-x,1/4+y,3/4+z 12 3/4+x,1/4-y,3/4+z 13 1/2+x,1/2+y,+z 14 1/2-x,1/2-y,+z 15 3/4-x,3/4+y,1/4+z 16 3/4+x,3/4-y,1/4+z _cell_length_a 35.8161 _cell_length_b 18.3708 _cell_length_c 16.5634 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.786925800 0.578485350 0.467242840 C2 C 0.920552390 0.756585070 0.458034100 C3 C 0.831010610 0.377862360 0.371168140 C4 C 0.832947260 0.664816420 0.540577030 C5 C 0.865584200 0.707534820 0.535961080 C6 C 0.819974100 0.245432070 0.449775920 C7 C 0.821460960 0.507936860 0.366124800 C8 C 0.846998690 0.310839680 0.334577280 C9 C 0.886094980 0.711711300 0.463625750 C10 C 0.810714750 0.374981100 0.443863420 C11 C 0.909507000 0.787942300 0.600049620 C12 C 0.873586140 0.672596740 0.395769150 C13 C 0.763903210 0.608681330 0.397197460 C14 C 0.795673410 0.438879090 0.478011630 C15 C 0.824335520 0.585283460 0.332831620 C16 C 0.841739750 0.630873550 0.400163960 C17 C 0.709949970 0.657517200 0.330304660 C18 C 0.821399240 0.627154070 0.473171600 C19 C 0.727212640 0.630839390 0.400858060 C20 C 0.801133240 0.504286290 0.439152870 C21 C 0.711949090 0.689531800 0.182384430 C22 C 0.836119820 0.445515240 0.332882410 C23 C 0.767317850 0.638447030 0.255347280 C24 C 0.784211150 0.612390910 0.324146420 C25 C 0.729857990 0.661497020 0.257173320 C26 C 0.655584110 0.706347000 0.264515100 C27 C 0.839748430 0.244423710 0.380082730 C28 C 0.930498900 0.794302160 0.532399400 C29 C 0.673132010 0.711594200 0.192313840 N1 N 0.805733720 0.308325140 0.481403140 N2 N 0.877967330 0.746073760 0.602644810 N3 N 0.673087980 0.680232780 0.331916580 H1 H 0.771244820 0.575633080 0.523588650 H2 H 0.791201690 0.306390150 0.533413080 H3 H 0.817320210 0.661958470 0.596690570 H4 H 0.863249130 0.743003020 0.654341780 H5 H 0.889998560 0.676942940 0.340993500 H6 H 0.780052140 0.436064260 0.534135450 H7 H 0.839994580 0.588126990 0.276573090 H8 H 0.711600370 0.627986620 0.456991170 H9 H 0.851873420 0.445900030 0.277002860 H10 H 0.781874380 0.642195500 0.198119090 H11 H 0.658896140 0.677336400 0.384309470 H12 H 0.658519160 0.732481200 0.140077250 H13 H 0.955311460 0.827857040 0.532260140 H14 H 0.850656420 0.193769240 0.356608790 H15 H 0.916450360 0.815551390 0.655848610 H16 H 0.814306250 0.196653360 0.484409520 H17 H 0.626762790 0.722467220 0.273054400 O1 O 0.864785780 0.312224760 0.271249770 O2 O 0.728830440 0.693407900 0.118033380 O3 O 0.938827570 0.760910410 0.395524810 #END data_TH1_00386 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,+y,1/2-z 4 1/2-x,1/2-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,-y,1/2+z 8 1/2+x,1/2+y,1/2-z _cell_length_a 14.726 _cell_length_b 13.8103 _cell_length_c 28.431 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.749935930 0.233953800 0.641830700 C2 C 0.749957270 0.443021500 0.818738210 C3 C 0.974753020 0.374907890 0.572733770 C4 C 0.749941980 0.230649250 0.732911410 C5 C 0.749954550 0.284041040 0.775183490 C6 C 1.115289680 0.268758900 0.532045470 C7 C 0.832726270 0.377961500 0.615202880 C8 C 1.050094240 0.428287560 0.549486680 C9 C 0.749951030 0.385943940 0.774388450 C10 C 0.973886390 0.273048210 0.574312480 C11 C 0.750018180 0.286691240 0.859761460 C12 C 0.749943900 0.434016620 0.730746590 C13 C 0.667189740 0.275658160 0.616536200 C14 C 0.902089370 0.223181020 0.596444650 C15 C 0.749939150 0.422253880 0.639399930 C16 C 0.749935380 0.382025400 0.689453850 C17 C 0.525993620 0.273059930 0.574299050 C18 C 0.749932420 0.279716100 0.690746520 C19 C 0.597783700 0.223189570 0.596436200 C20 C 0.832679240 0.275655070 0.616538690 C21 C 0.449785160 0.428301440 0.549479290 C22 C 0.902855370 0.426510000 0.593584540 C23 C 0.597019540 0.426516870 0.593582700 C24 C 0.667145170 0.377965580 0.615201630 C25 C 0.525125760 0.374919580 0.572724960 C26 C 0.384608180 0.268774630 0.532015650 C27 C 1.120243690 0.366526530 0.529294550 C28 C 0.750013920 0.384702600 0.861463300 C29 C 0.379653600 0.366542570 0.529269800 N1 N 1.044736620 0.222463610 0.553763870 N2 N 0.749983390 0.236932860 0.818184480 N3 N 0.455155100 0.222476260 0.553738530 H1 H 0.749938830 0.155019190 0.642849800 H2 H 1.043977420 0.149583150 0.554934260 H3 H 0.749947710 0.152023720 0.733910680 H4 H 0.749991100 0.164014940 0.818670270 H5 H 0.749951270 0.512499540 0.731330450 H6 H 0.902063760 0.144556770 0.597468440 H7 H 0.749943660 0.501069140 0.638382620 H8 H 0.597810300 0.144565090 0.597454730 H9 H 0.905521120 0.504861660 0.591769550 H10 H 0.594357460 0.504868880 0.591770530 H11 H 0.455915260 0.149595560 0.554905880 H12 H 0.322949150 0.401033660 0.511839390 H13 H 0.750046120 0.421974910 0.894920130 H14 H 1.176961630 0.401014610 0.511874600 H15 H 0.750047670 0.242155450 0.891122510 H16 H 1.166742870 0.221698080 0.517257290 H17 H 0.333166480 0.221715770 0.517215600 O1 O 1.052095450 0.517072180 0.547752130 O2 O 0.447807230 0.517084860 0.547724640 O3 O 0.749983800 0.531903430 0.818783150 #END data_TH1_00387 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,+z 3 1/4-x,1/4+y,1/4+z 4 1/4+x,1/4-y,1/4+z 5 +x,1/2+y,1/2+z 6 -x,1/2-y,1/2+z 7 1/4-x,3/4+y,3/4+z 8 1/4+x,3/4-y,3/4+z 9 1/2+x,+y,1/2+z 10 1/2-x,-y,1/2+z 11 3/4-x,1/4+y,3/4+z 12 3/4+x,1/4-y,3/4+z 13 1/2+x,1/2+y,+z 14 1/2-x,1/2-y,+z 15 3/4-x,3/4+y,1/4+z 16 3/4+x,3/4-y,1/4+z _cell_length_a 11.3487 _cell_length_b 35.2675 _cell_length_c 26.4533 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.811853080 0.378698460 0.459415910 C2 C 0.601145570 0.259677210 0.338117450 C3 C 0.720238700 0.476119070 0.368977500 C4 C 0.676354370 0.319767300 0.453627130 C5 C 0.626834820 0.291256300 0.422887690 C6 C 0.611950320 0.539506750 0.411451310 C7 C 0.802295890 0.413390930 0.379170600 C8 C 0.691167640 0.508695940 0.335539790 C9 C 0.652833410 0.289613720 0.370909150 C10 C 0.693974720 0.477037720 0.420963010 C11 C 0.502344080 0.236425860 0.414585250 C12 C 0.729085580 0.316865950 0.349940180 C13 C 0.943378550 0.373721940 0.449070770 C14 C 0.721953650 0.445985950 0.452318070 C15 C 0.861306460 0.376288610 0.363445860 C16 C 0.777493910 0.344713900 0.379883500 C17 C 1.148477720 0.366192200 0.469013890 C18 C 0.750667050 0.346041100 0.432029440 C19 C 1.030749580 0.370675250 0.484964270 C20 C 0.775450650 0.414679230 0.431316270 C21 C 1.300320230 0.360123260 0.399942280 C22 C 0.774928370 0.443724930 0.348625810 C23 C 1.085266780 0.368031270 0.381436510 C24 C 0.970315190 0.372410160 0.396934320 C25 C 1.176494870 0.364841300 0.417214130 C26 C 1.353426450 0.358681260 0.489842760 C27 C 0.634803570 0.540445740 0.361213390 C28 C 0.523703290 0.233247980 0.364389350 C29 C 1.386326610 0.357164550 0.440667370 N1 N 0.640148860 0.508955330 0.440882620 N2 N 0.551743240 0.264404180 0.443414350 N3 N 1.238442370 0.363049400 0.504136230 H1 H 0.791117900 0.379709620 0.499645680 H2 H 0.621437810 0.509551730 0.478089750 H3 H 0.655720920 0.320785470 0.493700380 H4 H 0.533257240 0.265634670 0.480614510 H5 H 0.747329900 0.314828490 0.309808420 H6 H 0.701316080 0.446980440 0.492392020 H7 H 0.882002390 0.375280650 0.323276090 H8 H 1.010066720 0.371686080 0.525033160 H9 H 0.793990610 0.443902180 0.308472760 H10 H 1.109731110 0.366888050 0.341854680 H11 H 1.218194060 0.364023820 0.541180720 H12 H 1.478041300 0.353691680 0.430566660 H13 H 0.483273550 0.210793570 0.342603940 H14 H 0.611411480 0.565038300 0.338943900 H15 H 0.445091210 0.217059900 0.434753450 H16 H 0.570146660 0.562817380 0.431179610 H17 H 1.416049070 0.356532920 0.520610930 O1 O 0.713326240 0.508435800 0.290123080 O2 O 1.326545960 0.358891330 0.354954770 O3 O 0.622700180 0.257773510 0.292716850 #END data_TH1_00388 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 13.0555 _cell_length_b 12.0604 _cell_length_c 19.1418 _cell_angle_alpha 90.0 _cell_angle_beta 104.0248 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.190464790 0.021373490 0.226372480 C2 C -0.212549710 0.126571760 0.032162020 C3 C 0.119156420 0.098458330 0.429532890 C4 C 0.035143120 -0.036812670 0.120706550 C5 C -0.062776590 -0.008200500 0.074479480 C6 C 0.161610790 -0.051588100 0.543694070 C7 C 0.122934290 0.143740740 0.307267790 C8 C 0.092527970 0.130566760 0.498036260 C9 C -0.109321880 0.095474970 0.080610480 C10 C 0.164811730 -0.005230060 0.422047720 C11 C -0.209730140 -0.056468790 -0.023320010 C12 C -0.056756350 0.170436040 0.133616460 C13 C 0.260073800 0.118313030 0.215140650 C14 C 0.189753390 -0.034801140 0.356842810 C15 C 0.106107550 0.213523360 0.238820470 C16 C 0.038815810 0.142650650 0.178782890 C17 C 0.411944210 0.208474660 0.191131170 C18 C 0.084698670 0.038267110 0.172051350 C19 C 0.357657820 0.110393530 0.199953590 C20 C 0.168765830 0.039355180 0.300463690 C21 C 0.423741310 0.416986180 0.188527230 C22 C 0.098647930 0.172462770 0.370950080 C23 C 0.267385980 0.318381790 0.213264160 C24 C 0.214290230 0.222742590 0.221896120 C25 C 0.367237930 0.312987730 0.197716680 C26 C 0.564791970 0.297045970 0.166991330 C27 C 0.117643470 0.046712050 0.554435180 C28 C -0.258745620 0.041762850 -0.020280600 C29 C 0.526282610 0.400070650 0.172617730 N1 N 0.184899230 -0.077886330 0.479792520 N2 N -0.114703840 -0.081809360 0.022276320 N3 N 0.510225370 0.203424670 0.175835340 H1 H 0.225824390 -0.059177020 0.221156360 H2 H 0.217571980 -0.152033440 0.474317860 H3 H 0.070389980 -0.117039600 0.115530660 H4 H -0.081257490 -0.155948100 0.017988150 H5 H -0.094670080 0.249559150 0.136958050 H6 H 0.224974740 -0.115026580 0.351622440 H7 H 0.070796880 0.293948390 0.244032250 H8 H 0.392859500 0.030146110 0.194766210 H9 H 0.063460860 0.251628970 0.378434230 H10 H 0.235133410 0.400088470 0.217998060 H11 H 0.542065220 0.128554270 0.171147590 H12 H 0.571370880 0.472546500 0.165335010 H13 H -0.333913610 0.059349150 -0.057111170 H14 H 0.100136820 0.065065960 0.605620540 H15 H -0.242819350 -0.120464900 -0.061908540 H16 H 0.180821790 -0.114889960 0.584945630 H17 H 0.640792470 0.282843280 0.155204340 O1 O 0.052663210 0.220566790 0.505618180 O2 O 0.386107160 0.508895530 0.194080760 O3 O -0.254435600 0.216541070 0.036669590 #END data_TH1_00389 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,1/2+y,1/2-z 4 1/2-x,-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,1/2-y,1/2+z 8 1/2+x,+y,1/2-z _cell_length_a 11.0368 _cell_length_b 16.3758 _cell_length_c 28.7068 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.168194350 0.022660040 0.141346490 C2 C 0.631036260 -0.096652690 0.074144790 C3 C 0.035524160 0.138351810 0.016349200 C4 C 0.319565000 -0.097025410 0.131795180 C5 C 0.432848360 -0.123733010 0.114958510 C6 C -0.195382880 0.105417430 -0.018217410 C7 C 0.189501420 0.115159370 0.074657530 C8 C -0.004277670 0.180466470 -0.026916610 C9 C 0.511349320 -0.069191340 0.092045500 C10 C -0.041129350 0.083003050 0.039554750 C11 C 0.577860090 -0.231882760 0.104772030 C12 C 0.475246840 0.012570030 0.086129090 C13 C 0.204601800 0.094911620 0.171960010 C14 C -0.002451310 0.043422980 0.080561600 C15 C 0.311620400 0.124687460 0.099111290 C16 C 0.364714020 0.038743990 0.102537070 C17 C 0.210496220 0.178268690 0.240745240 C18 C 0.286739500 -0.016654120 0.125488480 C19 C 0.168508800 0.108147480 0.217253500 C20 C 0.111626820 0.059716280 0.097623220 C21 C 0.332991700 0.308135970 0.242737510 C22 C 0.151595860 0.153736190 0.034639530 C23 C 0.323425520 0.218776620 0.172018400 C24 C 0.282530750 0.150373120 0.149035110 C25 C 0.288132000 0.233980300 0.218318300 C26 C 0.215097010 0.260839980 0.310001580 C27 C -0.126213510 0.159266220 -0.042202730 C28 C 0.657533100 -0.182617910 0.082455650 C29 C 0.289842140 0.316789360 0.290466530 N1 N -0.155304530 0.067984380 0.021471070 N2 N 0.468611040 -0.204162600 0.120719890 N3 N 0.175906460 0.193395330 0.286308720 H1 H 0.108068590 -0.020110520 0.159049400 H2 H -0.210002840 0.028359120 0.038132490 H3 H 0.259646310 -0.139608580 0.149429270 H4 H 0.412295260 -0.243084060 0.137122640 H5 H 0.537722570 0.053025380 0.068342350 H6 H -0.062309950 0.000815410 0.098206710 H7 H 0.371651490 0.167391460 0.081431800 H8 H 0.108611780 0.065535480 0.234875800 H9 H 0.208420150 0.196663830 0.015959430 H10 H 0.383248170 0.262833730 0.155731150 H11 H 0.120349190 0.153450810 0.302288030 H12 H 0.319260300 0.369531550 0.310121730 H13 H 0.743274160 -0.206378660 0.070245490 H14 H -0.160503950 0.187874560 -0.073496900 H15 H 0.595961690 -0.295888030 0.111268040 H16 H -0.286161850 0.088914130 -0.029034590 H17 H 0.182108810 0.266233180 0.345405270 O1 O 0.061230400 0.228909790 -0.047662510 O2 O 0.400700430 0.357450860 0.223781570 O3 O 0.700738030 -0.050042780 0.054062800 #END data_TH1_00390 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,1/2+y,1/2-z 4 1/2-x,-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,1/2-y,1/2+z 8 1/2+x,+y,1/2-z _cell_length_a 13.3443 _cell_length_b 33.4764 _cell_length_c 11.4956 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.450783980 0.622658990 0.804431670 C2 C 0.625998360 0.477007730 0.622107000 C3 C 0.586664700 0.708740770 0.573998390 C4 C 0.427322820 0.550564980 0.727362620 C5 C 0.472709010 0.515673110 0.683267190 C6 C 0.472015710 0.765635930 0.457225290 C7 C 0.595448490 0.652892750 0.706637690 C8 C 0.638515280 0.737500650 0.495922780 C9 C 0.577293040 0.513643340 0.668522150 C10 C 0.482044220 0.710012900 0.589106590 C11 C 0.456776150 0.448586060 0.610765630 C12 C 0.636167370 0.546973740 0.698417630 C13 C 0.507837020 0.628733990 0.918275310 C14 C 0.433663490 0.682596720 0.663375930 C15 C 0.644249270 0.619671920 0.777992530 C16 C 0.591999890 0.581053570 0.741462230 C17 C 0.529411990 0.640292240 1.122914060 C18 C 0.486890500 0.582698570 0.755852750 C19 C 0.465846380 0.635226820 1.026052800 C20 C 0.490337190 0.654496630 0.721043580 C21 C 0.701997900 0.644045920 1.211374250 C22 C 0.642541190 0.679676450 0.634118220 C23 C 0.674882660 0.632063130 0.998613350 C24 C 0.612958770 0.627114840 0.903977420 C25 C 0.634214760 0.638746430 1.109869090 C26 C 0.549288590 0.651901680 1.328073180 C27 C 0.572269740 0.766035920 0.438863430 C28 C 0.556822700 0.444678950 0.594484300 C29 C 0.650589390 0.650755010 1.321516000 N1 N 0.427254390 0.738648120 0.529823730 N2 N 0.414961840 0.482828790 0.653745580 N3 N 0.489605550 0.646877820 1.232505570 H1 H 0.369683660 0.623911710 0.815509670 H2 H 0.352404280 0.739504300 0.540764670 H3 H 0.346543250 0.551825790 0.738407340 H4 H 0.340143180 0.484347900 0.664361170 H5 H 0.716450510 0.544464060 0.686030740 H6 H 0.352883150 0.683833180 0.674436960 H7 H 0.725226130 0.618422050 0.766922250 H8 H 0.385061430 0.636475580 1.037056080 H9 H 0.722937510 0.679485160 0.620625750 H10 H 0.755842000 0.631040130 0.991468110 H11 H 0.414595240 0.647972960 1.241638360 H12 H 0.695765280 0.654840350 1.398718250 H13 H 0.587633940 0.417196870 0.560312540 H14 H 0.605448820 0.787771410 0.380880620 H15 H 0.404230080 0.424899330 0.590766120 H16 H 0.421617370 0.786594220 0.415620880 H17 H 0.509773290 0.656849950 1.409108550 O1 O 0.729653590 0.736869870 0.481574420 O2 O 0.793560110 0.642811630 1.201785520 O3 O 0.717052950 0.474656760 0.608581980 #END data_TH1_00391 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,1/2+y,1/2-z 4 1/2-x,-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,1/2-y,1/2+z 8 1/2+x,+y,1/2-z _cell_length_a 10.5055 _cell_length_b 15.8384 _cell_length_c 31.6387 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.597799040 0.930014710 0.651539680 C2 C 1.083504060 0.793025930 0.597812200 C3 C 0.431398720 0.707240100 0.707221010 C4 C 0.843786030 0.940534460 0.650281660 C5 C 0.959972070 0.905287840 0.636628810 C6 C 0.327008880 0.710114910 0.788208050 C7 C 0.536711070 0.780590190 0.650150490 C8 C 0.375613680 0.628087830 0.724421070 C9 C 0.961568860 0.830776890 0.612391460 C10 C 0.431862470 0.782229120 0.731091120 C11 C 1.188610850 0.910849490 0.634122090 C12 C 0.845411140 0.791777170 0.601927700 C13 C 0.525416980 0.939128280 0.609911760 C14 C 0.485002480 0.856924500 0.714462320 C15 C 0.598151870 0.792240020 0.606778370 C16 C 0.731923090 0.826085800 0.615226780 C17 C 0.401693740 1.008645960 0.556414010 C18 C 0.731655550 0.900941180 0.639547140 C19 C 0.464507150 1.010755430 0.595783690 C20 C 0.536557230 0.855469610 0.674452010 C21 C 0.335207250 0.931555770 0.490302160 C22 C 0.484798860 0.707747090 0.666431130 C23 C 0.464218400 0.862353400 0.547155990 C24 C 0.525568010 0.864294560 0.585574230 C25 C 0.401125750 0.934534230 0.531867370 C26 C 0.277770870 1.079487660 0.503245000 C27 C 0.323502280 0.635944530 0.766932290 C28 C 1.196811350 0.839404070 0.610754560 C29 C 0.273611360 1.010326660 0.478104780 N1 N 0.379245770 0.781535240 0.771223560 N2 N 1.074435030 0.943514960 0.646885860 N3 N 0.339512490 1.079579310 0.541289010 H1 H 0.597651800 0.987767140 0.670305090 H2 H 0.379678560 0.835263770 0.788247410 H3 H 0.843596740 0.998057910 0.668975050 H4 H 1.073068200 0.996822180 0.664233110 H5 H 0.849873820 0.734492220 0.583237790 H6 H 0.484877370 0.914465050 0.733142640 H7 H 0.598300050 0.734571180 0.588044220 H8 H 0.464371370 1.068269270 0.614484550 H9 H 0.482953640 0.649000550 0.648863100 H10 H 0.462022370 0.806300260 0.527510010 H11 H 0.340039250 1.132539630 0.558905530 H12 H 0.223965580 1.012244720 0.448173020 H13 H 1.288586690 0.815138310 0.601144060 H14 H 0.281515430 0.580526440 0.781234830 H15 H 1.271716250 0.946160820 0.644028730 H16 H 0.288781900 0.717165630 0.819807650 H17 H 0.232589390 1.138553110 0.494716220 O1 O 0.374324610 0.562062920 0.704108930 O2 O 0.333596080 0.867541560 0.468438930 O3 O 1.086893980 0.728086650 0.576666790 #END data_TH1_00392 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,1/2+y,1/2-z 4 1/2-x,-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,1/2-y,1/2+z 8 1/2+x,+y,1/2-z _cell_length_a 31.0549 _cell_length_b 39.8908 _cell_length_c 6.9127 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.125472630 0.944491390 0.559392770 C2 C 0.024469330 1.045946020 0.165444960 C3 C 0.246797560 0.956868670 0.264007720 C4 C 0.074828450 0.995972710 0.578084770 C5 C 0.050654420 1.020240260 0.477092120 C6 C 0.323625360 0.964706780 0.467565620 C7 C 0.169681030 0.949004580 0.266564730 C8 C 0.287431730 0.961006610 0.152740400 C9 C 0.049847130 1.020480090 0.273520820 C10 C 0.246840770 0.956876820 0.467615270 C11 C 0.003577770 1.068097820 0.483029820 C12 C 0.073542450 0.996126440 0.171741100 C13 C 0.107900760 0.911886040 0.474520940 C14 C 0.208117710 0.952928250 0.571646090 C15 C 0.124519720 0.944392980 0.183098030 C16 C 0.097155840 0.972423060 0.270067230 C17 C 0.078305550 0.856272370 0.477097460 C18 C 0.097688750 0.972460410 0.474516150 C19 C 0.093611750 0.884576330 0.578087380 C20 C 0.170173280 0.949056450 0.471014580 C21 C 0.061538710 0.826172820 0.165454430 C22 C 0.207506650 0.952860170 0.165270520 C23 C 0.092421230 0.884168290 0.171748520 C24 C 0.107373320 0.911814300 0.270071180 C25 C 0.077607100 0.855877260 0.273527460 C26 C 0.048685510 0.800578610 0.483040400 C27 C 0.325822720 0.964926110 0.271886140 C28 C 0.001428340 1.069723010 0.287560200 C29 C 0.047151420 0.798575340 0.287571310 N1 N 0.285556920 0.960827830 0.564383220 N2 N 0.027312090 1.044242940 0.576860540 N3 N 0.063710690 0.828393280 0.576869620 H1 H 0.125873610 0.944533680 0.717133890 H2 H 0.285512750 0.960825490 0.710072520 H3 H 0.075237750 0.996006520 0.735206050 H4 H 0.027937970 1.044025500 0.722517410 H5 H 0.072258810 0.996989800 0.015114470 H6 H 0.208501550 0.952968880 0.728768760 H7 H 0.124121990 0.944352560 0.025595310 H8 H 0.094018170 0.884625720 0.735208680 H9 H 0.208559940 0.952963270 0.008531020 H10 H 0.091468090 0.883076360 0.015121780 H11 H 0.064239970 0.828730490 0.722526730 H12 H 0.035091060 0.776216910 0.217593400 H13 H -0.017635080 1.088901130 0.217581790 H14 H 0.356437530 0.968048310 0.199508010 H15 H -0.013318130 1.085536170 0.576116420 H16 H 0.351793500 0.967582360 0.558474430 H17 H 0.038140770 0.780337240 0.576127860 O1 O 0.288062380 0.961076620 -0.024805390 O2 O 0.060683200 0.825337730 -0.012007180 O3 O 0.023365400 1.046579380 -0.012016930 #END data_TH1_00393 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,1/2+y,1/2-z 4 1/2-x,-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,1/2-y,1/2+z 8 1/2+x,+y,1/2-z _cell_length_a 12.4241 _cell_length_b 13.4465 _cell_length_c 33.3542 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.655772070 0.250844360 0.872560470 C2 C 0.925022500 0.013289120 0.767668600 C3 C 0.723688360 0.108448600 0.985661430 C4 C 0.802327850 0.242214640 0.817450620 C5 C 0.866425850 0.181930910 0.792423220 C6 C 0.784065320 0.218150260 1.052913060 C7 C 0.672294580 0.104193460 0.915842840 C8 C 0.745862710 0.054446540 1.023680390 C9 C 0.857855860 0.077623280 0.793917700 C10 C 0.732782620 0.212635990 0.983422890 C11 C 1.002157920 0.168055800 0.741322940 C12 C 0.784303520 0.034124170 0.820785540 C13 C 0.542592050 0.214057670 0.862539960 C14 C 0.711545490 0.263074450 0.947215280 C15 C 0.638399470 0.058227290 0.875906580 C16 C 0.721681970 0.092843510 0.845235930 C17 C 0.356226620 0.226741900 0.844147440 C18 C 0.731074990 0.197502070 0.843434460 C19 C 0.455708230 0.272657560 0.852588870 C20 C 0.681719650 0.208844790 0.914001600 C21 C 0.241183250 0.073353140 0.837003560 C22 C 0.693049310 0.055090950 0.951207890 C23 C 0.435936410 0.064723120 0.856101630 C24 C 0.533091880 0.109408020 0.864351980 C25 C 0.345681620 0.122608620 0.845843810 C26 C 0.169748480 0.241166840 0.825707190 C27 C 0.776816900 0.118181540 1.057090800 C28 C 0.997876740 0.067406210 0.741268510 C29 C 0.154178240 0.141509420 0.826800540 N1 N 0.762953730 0.264944230 1.017378090 N2 N 0.938897930 0.224525660 0.765959270 N3 N 0.267263950 0.283516350 0.834048130 H1 H 0.663058380 0.331588480 0.871159030 H2 H 0.769409300 0.339489170 1.015708460 H3 H 0.809562580 0.322644580 0.816065120 H4 H 0.944901160 0.299175090 0.764941750 H5 H 0.779633190 -0.046368930 0.821216330 H6 H 0.718793150 0.343500850 0.945805230 H7 H 0.631130810 -0.022395000 0.877308050 H8 H 0.462991370 0.353083230 0.851198240 H9 H 0.686769640 -0.025034990 0.953914710 H10 H 0.425182260 -0.015235620 0.857149910 H11 H 0.274991920 0.358014040 0.832852820 H12 H 0.076039990 0.110255450 0.820050940 H13 H 1.048983330 0.024801260 0.721417490 H14 H 0.794047390 0.083354560 1.085606440 H15 H 1.055747840 0.209550340 0.721923780 H16 H 0.806931400 0.266699360 1.077387880 H17 H 0.106093870 0.292958410 0.818191430 O1 O 0.738407280 -0.036358940 1.026235790 O2 O 0.230350400 -0.017323070 0.838333700 O3 O 0.918758610 -0.077788590 0.768534800 #END data_TH1_00394 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,+y,1/2-z 4 1/2-x,1/2-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,-y,1/2+z 8 1/2+x,1/2+y,1/2-z _cell_length_a 15.8211 _cell_length_b 13.5015 _cell_length_c 28.4713 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.748518060 0.863105210 0.833052390 C2 C 0.556532470 1.057693580 0.686098770 C3 C 0.656449530 1.023470760 0.953700740 C4 C 0.649763030 0.850032120 0.760769050 C5 C 0.603879860 0.900036010 0.725552220 C6 C 0.596328520 0.925138130 1.033042290 C7 C 0.715824740 1.016307950 0.875618060 C8 C 0.625689470 1.083493450 0.994018160 C9 C 0.604666460 1.004148580 0.723080990 C10 C 0.655459130 0.919283580 0.955276810 C11 C 0.512128020 0.893736700 0.658273550 C12 C 0.651953050 1.057871240 0.756299500 C13 C 0.837332490 0.905018880 0.826112230 C14 C 0.684794540 0.863109010 0.916842460 C15 C 0.751006990 1.055591230 0.829253260 C16 C 0.696770310 1.009193010 0.790696630 C17 C 0.987937130 0.901141050 0.815780080 C18 C 0.695449290 0.904612320 0.792782730 C19 C 0.910684800 0.850783220 0.822065570 C20 C 0.714489650 0.911723810 0.877656050 C21 C 1.071297020 1.059174090 0.807042800 C22 C 0.687171280 1.071013990 0.913164650 C23 C 0.914190180 1.058623730 0.817905940 C24 C 0.838734230 1.009600200 0.824044690 C25 C 0.990210010 1.005257400 0.813660090 C26 C 1.138733690 0.895538230 0.805477060 C27 C 0.595559020 1.025438440 1.033795510 C28 C 0.510210950 0.993610620 0.653936170 C29 C 1.145313680 0.995436650 0.803139970 N1 N 0.625186460 0.872704440 0.995215520 N2 N 0.557271280 0.847367070 0.692820430 N3 N 1.062850590 0.848820600 0.811595840 H1 H 0.747471390 0.782416050 0.834646180 H2 H 0.624536830 0.798148660 0.996267410 H3 H 0.648735540 0.769660710 0.762370070 H4 H 0.556794660 0.772877070 0.694656410 H5 H 0.651254450 1.137929030 0.753448710 H6 H 0.683763740 0.782735020 0.918414210 H7 H 0.752046310 1.136158660 0.827663990 H8 H 0.909620920 0.770411670 0.823657740 H9 H 0.687100430 1.151300990 0.913052360 H10 H 0.918071030 1.138694830 0.816131910 H11 H 1.061076470 0.774326490 0.813123410 H12 H 1.206276770 1.030204750 0.798280800 H13 H 0.473883380 1.028098470 0.626222000 H14 H 0.572319170 1.064800060 1.064256240 H15 H 0.478137440 0.844933460 0.634714430 H16 H 0.574205580 0.880756500 1.062254000 H17 H 1.193000830 0.846988880 0.802649050 O1 O 0.626016660 1.174395480 0.993317350 O2 O 1.074599680 1.149915750 0.805118610 O3 O 0.556396000 1.148425390 0.683365700 #END data_TH1_00395 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 20.4123 _cell_length_b 11.6393 _cell_length_c 11.9838 _cell_angle_alpha 90.0 _cell_angle_beta 54.7777 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.284535560 0.073877050 0.078081340 C2 C 0.402757670 0.530385010 -0.140768700 C3 C 0.223027670 -0.041306740 -0.192763120 C4 C 0.396232450 0.227337010 -0.013348950 C5 C 0.422910660 0.338942060 -0.066311190 C6 C 0.276616230 -0.251860250 -0.327417090 C7 C 0.218255580 0.097156450 -0.038094440 C8 C 0.199490180 -0.075546710 -0.284612900 C9 C 0.375257300 0.412510880 -0.085009840 C10 C 0.271273810 -0.113113260 -0.173650640 C11 C 0.524035020 0.485624730 -0.152389500 C12 C 0.300434810 0.373164580 -0.050093930 C13 C 0.202931830 0.098260360 0.211122370 C14 C 0.293219440 -0.079784200 -0.086291800 C15 C 0.195320290 0.208170070 0.044487640 C16 C 0.274301150 0.264263740 0.001604740 C17 C 0.098600200 0.087214240 0.451325830 C18 C 0.322740210 0.191250750 0.019887270 C19 C 0.175902700 0.056323140 0.338326630 C20 C 0.266728510 0.024239120 -0.019794560 C21 C -0.031929950 0.192968350 0.553030410 C22 C 0.196892820 0.064483330 -0.123392860 C23 C 0.078995020 0.201285190 0.303354320 C24 C 0.154424620 0.171221530 0.192948890 C25 C 0.049691060 0.159804470 0.434628890 C26 C -0.005087330 0.074933200 0.692163090 C27 C 0.230402570 -0.186897200 -0.350264830 C28 C 0.481184880 0.560606110 -0.172865710 C29 C -0.055114530 0.144337250 0.683136090 N1 N 0.296904240 -0.217169460 -0.242059560 N2 N 0.496524340 0.377890930 -0.100794300 N3 N 0.069598170 0.046515530 0.580633490 H1 H 0.321936050 0.017580330 0.092157600 H2 H 0.331420060 -0.268414820 -0.228231730 H3 H 0.433468420 0.171232330 0.000684250 H4 H 0.530524770 0.325103250 -0.087337500 H5 H 0.265184350 0.431868200 -0.065718170 H6 H 0.330472400 -0.135831950 -0.072239860 H7 H 0.157979510 0.264378780 0.030422060 H8 H 0.213169540 0.000242880 0.352311040 H9 H 0.159825340 0.117795500 -0.140276830 H10 H 0.039877040 0.256985580 0.293901580 H11 H 0.104696090 -0.005414830 0.592344410 H12 H -0.113861610 0.165228290 0.773272600 H13 H 0.504592510 0.645261830 -0.213860130 H14 H 0.215391170 -0.216724120 -0.418401740 H15 H 0.582389460 0.506542010 -0.175601550 H16 H 0.300123440 -0.334789720 -0.375257020 H17 H -0.021258930 0.038009590 0.787908720 O1 O 0.157483660 -0.014128350 -0.302648090 O2 O -0.075494120 0.256131270 0.540568070 O3 O 0.362098000 0.595803900 -0.157865650 #END data_TH1_00396 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 16.4351 _cell_length_b 21.5115 _cell_length_c 30.4018 _cell_angle_alpha 90.0 _cell_angle_beta 29.1213 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.107091050 0.956539960 0.298764050 C2 C 0.662979770 0.832165930 -0.048947950 C3 C 0.335721750 1.133890020 0.218511660 C4 C 0.221523530 0.893733620 0.178570580 C5 C 0.359674780 0.863980700 0.093660170 C6 C 0.181170600 1.245180130 0.267990990 C7 C 0.332325720 1.021644700 0.221960590 C8 C 0.421731760 1.193318760 0.188482350 C9 C 0.516397960 0.863397050 0.040695640 C10 C 0.179702770 1.133424500 0.270783490 C11 C 0.474817410 0.805628870 -0.021009570 C12 C 0.533540770 0.892973000 0.073639550 C13 C 0.101250220 0.925228200 0.346596760 C14 C 0.099261240 1.076795010 0.298897750 C15 C 0.395432350 0.956130710 0.202177420 C16 C 0.398845130 0.922037020 0.156494420 C17 C -0.021701890 0.871978520 0.466088780 C18 C 0.242143020 0.922278010 0.209010990 C19 C -0.037574610 0.899163880 0.431590170 C20 C 0.175664840 1.021830160 0.274437100 C21 C 0.151800910 0.842896330 0.450236090 C22 C 0.410650060 1.076960610 0.194584810 C23 C 0.273132220 0.898431690 0.327936450 C24 C 0.257873080 0.924988380 0.294158020 C25 C 0.133543130 0.871428360 0.414567090 C26 C -0.147411760 0.818668930 0.586619740 C27 C 0.331153590 1.248885860 0.217676040 C28 C 0.628792490 0.803365080 -0.075253340 C29 C -0.001877270 0.816587070 0.540618260 N1 N 0.106275410 1.189522700 0.294222980 N2 N 0.343193810 0.834848920 0.061053420 N3 N -0.158857030 0.845374850 0.551323910 H1 H -0.013778310 0.956713900 0.339250710 H2 H -0.005364930 1.189080230 0.331629400 H3 H 0.101107930 0.893919460 0.218918680 H4 H 0.230941800 0.835326930 0.099061860 H5 H 0.655819380 0.891704010 0.031241780 H6 H -0.021134310 1.076945640 0.339226030 H7 H 0.516122620 0.955961190 0.161748410 H8 H -0.157953900 0.899348600 0.471902820 H9 H 0.530772280 1.078900110 0.154309200 H10 H 0.390862920 0.897259160 0.289979960 H11 H -0.269818510 0.845821410 0.588072040 H12 H 0.003146210 0.795130760 0.570391900 H13 H 0.730425770 0.779885000 -0.139823240 H14 H 0.387189110 1.293632100 0.197981970 H15 H 0.447041610 0.784500610 -0.039396430 H16 H 0.112037210 1.285941580 0.290307450 H17 H -0.262826740 0.799374190 0.653816060 O1 O 0.557813290 1.194699120 0.142857070 O2 O 0.286064880 0.841967790 0.406373390 O3 O 0.800659590 0.831164640 -0.096146250 #END data_TH1_00397 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,+y,1/2-z 4 1/2-x,1/2-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,-y,1/2+z 8 1/2+x,1/2+y,1/2-z _cell_length_a 15.8767 _cell_length_b 13.5229 _cell_length_c 26.4759 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.251400640 0.764592500 0.663097390 C2 C 0.126879690 0.562413270 0.484934440 C3 C 0.490161220 0.616446750 0.681051870 C4 C 0.188368730 0.773749600 0.572994780 C5 C 0.158587320 0.721932410 0.530370840 C6 C 0.639573700 0.722297070 0.692638390 C7 C 0.339246450 0.615946970 0.669531900 C8 C 0.570178450 0.560523530 0.687069170 C9 C 0.158141160 0.617860890 0.529667400 C10 C 0.489320080 0.720523440 0.681166250 C11 C 0.100049450 0.724598090 0.446604950 C12 C 0.187886300 0.566017620 0.572161250 C13 C 0.197735530 0.720368640 0.705327470 C14 C 0.413072020 0.772792360 0.675438460 C15 C 0.251250400 0.572224100 0.662747280 C16 C 0.216979380 0.616467340 0.613794500 C17 C 0.106241580 0.720259580 0.777551880 C18 C 0.217079390 0.720985270 0.614012740 C19 C 0.152801780 0.772612530 0.740923780 C20 C 0.339278840 0.720464700 0.669716880 C21 C 0.056732400 0.560172420 0.816244000 C22 C 0.413724940 0.565055840 0.675129270 C23 C 0.152141380 0.564877300 0.740937310 C24 C 0.197623900 0.615849910 0.705160970 C25 C 0.105596030 0.616182260 0.777806130 C26 C 0.014634190 0.721869600 0.849887470 C27 C 0.644762460 0.622325360 0.692864650 C28 C 0.097911620 0.624657560 0.443487270 C29 C 0.011344500 0.621892340 0.852240700 N1 N 0.564641300 0.770894300 0.687000230 N2 N 0.129295100 0.772750470 0.488492540 N3 N 0.060383120 0.770549310 0.813884620 H1 H 0.251467150 0.845232550 0.663243100 H2 H 0.563892200 0.845363530 0.687071610 H3 H 0.188448380 0.854072870 0.573154990 H4 H 0.129676360 0.847214890 0.489077010 H5 H 0.186723010 0.485940450 0.570433360 H6 H 0.413107870 0.853115880 0.675581140 H7 H 0.251190170 0.491706010 0.662599950 H8 H 0.152885920 0.852935970 0.741060420 H9 H 0.416497750 0.484961810 0.675205630 H10 H 0.150355290 0.484780100 0.742157250 H11 H 0.060935640 0.845019460 0.813632090 H12 H -0.025421990 0.585545670 0.881189290 H13 H 0.074408350 0.588735130 0.409820130 H14 H 0.705000150 0.586046010 0.697397950 H15 H 0.078792840 0.772051100 0.416209820 H16 H 0.694281250 0.769425860 0.696892920 H17 H -0.018657210 0.768937940 0.876293480 O1 O 0.572225440 0.469784440 0.687056220 O2 O 0.055389920 0.469431040 0.817107160 O3 O 0.126004550 0.471686730 0.483583690 #END data_TH1_00398 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 +x,-y,1/2+z 3 1/2+x,1/2+y,+z 4 1/2+x,1/2-y,1/2+z _cell_length_a 12.2071 _cell_length_b 21.3719 _cell_length_c 13.4178 _cell_angle_alpha 90.0 _cell_angle_beta 84.5681 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.379902380 0.831031920 0.373387290 C2 C 0.257203140 0.613733170 0.150134490 C3 C 0.169899070 0.969757790 0.255962300 C4 C 0.315790730 0.715530610 0.372565690 C5 C 0.286492370 0.663720790 0.315686800 C6 C 0.035204230 1.046957490 0.382267510 C7 C 0.304184290 0.886625350 0.235461240 C8 C 0.099638770 1.016564100 0.210296030 C9 C 0.287924450 0.668056220 0.210901710 C10 C 0.168921650 0.964250650 0.360572290 C11 C 0.226939690 0.556664560 0.309047530 C12 C 0.319045130 0.724917120 0.163474120 C13 C 0.493680630 0.847297230 0.322693520 C14 C 0.235900290 0.919705930 0.403061240 C15 C 0.383213930 0.840263440 0.179807030 C16 C 0.347661770 0.775532770 0.218867390 C17 C 0.686549750 0.871470770 0.312022210 C18 C 0.345883620 0.770552260 0.324046740 C19 C 0.587584810 0.856668940 0.370074880 C20 C 0.302426760 0.881581140 0.340630860 C21 C 0.793406370 0.892198050 0.145225910 C22 C 0.238760480 0.930130390 0.194124200 C23 C 0.592208710 0.866767940 0.160973430 C24 C 0.495543180 0.852320920 0.217512890 C25 C 0.689528410 0.876612700 0.207224060 C26 C 0.879655780 0.895608540 0.303067900 C27 C 0.032247730 1.054662950 0.282364040 C28 C 0.226582860 0.557709290 0.208149640 C29 C 0.888146820 0.901254660 0.202090090 N1 N 0.101066800 1.003311440 0.421236230 N2 N 0.255805690 0.607707830 0.362154310 N3 N 0.782449440 0.881190690 0.357330770 H1 H 0.378509190 0.827162810 0.454535780 H2 H 0.100499530 0.999290520 0.496067590 H3 H 0.314410850 0.711697300 0.453397460 H4 H 0.254833420 0.604711930 0.437139020 H5 H 0.319294900 0.726742750 0.082717070 H6 H 0.234539410 0.915835110 0.483887180 H7 H 0.384596280 0.844127930 0.098782020 H8 H 0.586167260 0.852815580 0.450906950 H9 H 0.237624530 0.935541730 0.113901440 H10 H 0.597228010 0.871071870 0.080172800 H11 H 0.780128420 0.877488430 0.432327160 H12 H 0.966235310 0.912716460 0.161273870 H13 H 0.203326060 0.516545440 0.168262610 H14 H -0.020750610 1.089610950 0.253842150 H15 H 0.204463050 0.515482980 0.353408540 H16 H -0.014256450 1.074816420 0.436937660 H17 H 0.949116540 0.902164160 0.346585770 O1 O 0.099303150 1.022076630 0.119265760 O2 O 0.797683470 0.896911600 0.053766580 O3 O 0.257898580 0.616585250 0.058707660 #END data_TH1_00399 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 16.7856 _cell_length_b 17.3465 _cell_length_c 11.9587 _cell_angle_alpha 90.0 _cell_angle_beta 132.7639 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.570816920 0.772863150 0.259407780 C2 C 0.698655830 1.062029260 0.176561650 C3 C 0.419245380 0.858768900 0.415287240 C4 C 0.572571710 0.862311630 0.087686850 C5 C 0.605094860 0.933250530 0.071882560 C6 C 0.212413100 0.810922380 0.282109110 C7 C 0.568138870 0.852648070 0.426140110 C8 C 0.371994090 0.890756930 0.474840490 C9 C 0.663914000 0.987037530 0.191903550 C10 C 0.361373700 0.805481790 0.294396450 C11 C 0.609967490 1.019396650 -0.080960000 C12 C 0.689924470 0.969078330 0.328272650 C13 C 0.678604260 0.740571180 0.404404750 C14 C 0.406979620 0.775513590 0.238849020 C15 C 0.679456500 0.871293170 0.482953740 C16 C 0.658245420 0.899871850 0.343898890 C17 C 0.819970940 0.646884560 0.564305750 C18 C 0.599218280 0.846363260 0.222491840 C19 C 0.718558450 0.667761010 0.422229270 C20 C 0.509160260 0.799168610 0.304683430 C21 C 0.986649710 0.678199290 0.836577240 C22 C 0.523499880 0.881833960 0.480211270 C23 C 0.836644710 0.773545300 0.664499350 C24 C 0.737677320 0.794019970 0.525915540 C25 C 0.879618710 0.699562120 0.686233070 C26 C 0.960555340 0.552180930 0.722443260 C27 C 0.263689430 0.862290880 0.397936960 C28 C 0.666640670 1.073599450 0.029931970 C29 C 1.021977310 0.600046240 0.844232380 N1 N 0.258791400 0.782893520 0.230730340 N2 N 0.579593330 0.951092230 -0.062196350 N3 N 0.862461790 0.574115660 0.586035040 H1 H 0.525271330 0.731603350 0.165695430 H2 H 0.217528400 0.744758300 0.144241710 H3 H 0.527200900 0.821198520 -0.005631050 H4 H 0.537495890 0.912522880 -0.147928850 H5 H 0.735263290 1.011705170 0.418498880 H6 H 0.361642640 0.734414610 0.145506300 H7 H 0.724925660 0.912493450 0.576519480 H8 H 0.673167660 0.626675160 0.328864480 H9 H 0.565944390 0.922929350 0.573104400 H10 H 0.884544610 0.812757220 0.760597890 H11 H 0.819642860 0.536515220 0.498636290 H12 H 1.099252130 0.580987100 0.950651990 H13 H 0.689479810 1.127082510 0.011610070 H14 H 0.224831360 0.883401280 0.435992840 H15 H 0.585481900 1.026959180 -0.190592760 H16 H 0.131958150 0.789122530 0.223612780 H17 H 0.985453640 0.493937160 0.725968820 O1 O 0.421147130 0.937286030 0.580123370 O2 O 1.039875430 0.723298650 0.944293400 O3 O 0.749958610 1.109693410 0.279867780 #END data_TH1_00400 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,1/2+y,1/2-z 4 1/2-x,-y,1/2+z _cell_length_a 11.1366 _cell_length_b 10.2564 _cell_length_c 22.3448 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.296855880 0.840086200 0.197198490 C2 C 0.776576660 0.826092240 0.096415180 C3 C 0.220298320 1.250540400 0.179313280 C4 C 0.447890940 0.737993800 0.122552800 C5 C 0.565488410 0.737594870 0.099171870 C6 C 0.008663980 1.338250700 0.126246050 C7 C 0.346319620 1.071295420 0.210466620 C8 C 0.199800810 1.393445690 0.174653770 C9 C 0.652278590 0.825609560 0.120724330 C10 C 0.135185900 1.160877940 0.157531630 C11 C 0.710665210 0.647737730 0.031002180 C12 C 0.620117770 0.914283180 0.166030390 C13 C 0.320261010 0.824339530 0.264173830 C14 C 0.155549200 1.025574850 0.162194680 C15 C 0.455601720 1.003780530 0.237800430 C16 C 0.505384850 0.914816430 0.188901480 C17 C 0.297967740 0.733377980 0.362575910 C18 C 0.419086370 0.825905610 0.166864500 C19 C 0.266147450 0.735124170 0.301504710 C20 C 0.260112540 0.982297950 0.188415380 C21 C 0.417993090 0.820455880 0.449464900 C22 C 0.326290300 1.203318560 0.205879250 C23 C 0.437454460 0.911398660 0.345884030 C24 C 0.406504360 0.913249060 0.286266220 C25 C 0.383718340 0.821379770 0.385147800 C26 C 0.274206070 0.640843260 0.460756090 C27 C 0.086771040 1.429592600 0.146269090 C28 C 0.798308870 0.729702070 0.049728960 C29 C 0.355923410 0.722721910 0.485310910 N1 N 0.030965200 1.207640830 0.131408470 N2 N 0.597392670 0.650465300 0.054574180 N3 N 0.245226940 0.644909280 0.401323190 H1 H 0.230308980 0.771470110 0.180176270 H2 H -0.029813080 1.143310160 0.115854250 H3 H 0.381576820 0.669666380 0.105608800 H4 H 0.535146540 0.587580810 0.039217170 H5 H 0.688978740 0.980775650 0.181653500 H6 H 0.089288990 0.957191880 0.145245390 H7 H 0.522045730 1.072299670 0.254793310 H8 H 0.199859210 0.666796580 0.284535720 H9 H 0.390018290 1.274850840 0.222206610 H10 H 0.503123990 0.977842640 0.364648060 H11 H 0.183891080 0.582032000 0.385075880 H12 H 0.376912300 0.717092320 0.532499120 H13 H 0.887063270 0.725143860 0.030190880 H14 H 0.066549710 1.532213470 0.141527050 H15 H 0.725126480 0.575495580 -0.003615510 H16 H -0.075725800 1.363233830 0.105047190 H17 H 0.227196830 0.567625330 0.486669280 O1 O 0.272929380 1.473178640 0.193360280 O2 O 0.492532900 0.896411560 0.470009010 O3 O 0.853513800 0.902084020 0.114600530 #END data_TH1_00401 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 12.9472 _cell_length_b 23.1449 _cell_length_c 11.0367 _cell_angle_alpha 90.0 _cell_angle_beta 113.1083 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.083345410 0.633292550 0.626439980 C2 C 0.217332970 0.543025570 1.156513080 C3 C 0.403007170 0.696426070 0.646012930 C4 C 0.084957790 0.548787400 0.780996540 C5 C 0.119067800 0.528394030 0.911321640 C6 C 0.484974190 0.667003810 0.455362550 C7 C 0.256940460 0.689197160 0.729846310 C8 C 0.513859310 0.719772790 0.658967020 C9 C 0.180909180 0.564055860 1.018649670 C10 C 0.340306530 0.660249190 0.540133200 C11 C 0.124098710 0.451870120 1.060941510 C12 C 0.208360950 0.620484900 0.994186930 C13 C 0.020503950 0.688569620 0.631027290 C14 C 0.235276300 0.638363560 0.528819760 C15 C 0.197590370 0.700067990 0.823095300 C16 C 0.175144500 0.640461080 0.867055470 C17 C -0.131479420 0.756760400 0.561772850 C18 C 0.113069280 0.604205830 0.760157950 C19 C -0.085262400 0.703934440 0.543523850 C20 C 0.194822260 0.652912900 0.623028830 C21 C -0.118474390 0.849116080 0.687987040 C22 C 0.359433430 0.710519730 0.740725490 C23 C 0.037282170 0.776413650 0.755513250 C24 C 0.082526300 0.724872830 0.737852410 C25 C -0.070605650 0.793306730 0.667744380 C26 C -0.284688420 0.824455960 0.490647590 C27 C 0.549449080 0.701970290 0.554644840 C28 C 0.183675340 0.483912520 1.168451800 C29 C -0.230650470 0.861552620 0.590417990 N1 N 0.383406780 0.646453410 0.447081200 N2 N 0.092199110 0.472877570 0.935699930 N3 N -0.237628390 0.773501550 0.475550170 H1 H 0.035458880 0.605299520 0.544002940 H2 H 0.338399620 0.620561500 0.371401990 H3 H 0.037261130 0.520917860 0.698854660 H4 H 0.047949910 0.447434250 0.858755500 H5 H 0.256047610 0.646853600 1.078923780 H6 H 0.187548370 0.610478780 0.446723280 H7 H 0.245412310 0.728016880 0.905407760 H8 H -0.132935670 0.676043140 0.461415510 H9 H 0.409745460 0.738466490 0.821030300 H10 H 0.081982410 0.805505800 0.836080860 H11 H -0.281035370 0.747285020 0.399791960 H12 H -0.270128660 0.901548020 0.599700590 H13 H 0.207668450 0.466058080 1.266280070 H14 H 0.629444130 0.717519130 0.558459780 H15 H 0.098331010 0.407890030 1.067861350 H16 H 0.510010520 0.653322120 0.377005180 H17 H -0.368036780 0.832953690 0.417245480 O1 O 0.569809560 0.751365600 0.750573240 O2 O -0.066717140 0.881584170 0.779749410 O3 O 0.271332820 0.573448340 1.251407040 #END data_TH1_00402 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,-z _cell_length_a 11.3125 _cell_length_b 10.5881 _cell_length_c 13.6868 _cell_angle_alpha 90.0 _cell_angle_beta 127.2295 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.500000710 0.194326810 0.637282860 C2 C 0.990833490 -0.053764190 1.078611260 C3 C 0.499945400 0.550071530 0.790884420 C4 C 0.748777220 0.072497830 0.750714710 C5 C 0.866189420 0.013042580 0.859696420 C6 C 0.499885160 0.779439260 0.690880680 C7 C 0.500007070 0.322012790 0.786789760 C8 C 0.499895000 0.669084640 0.848542890 C9 C 0.867618580 0.008678210 0.963187330 C10 C 0.499947910 0.552336130 0.688064970 C11 C 1.097454190 -0.100322990 0.970920230 C12 C 0.750056850 0.064573130 0.956513610 C13 C 0.364715920 0.126362320 0.611667830 C14 C 0.499973070 0.438896910 0.634118550 C15 C 0.500021720 0.187562080 0.827288160 C16 C 0.635373660 0.122646800 0.850226140 C17 C 0.133787090 0.013077470 0.493494800 C18 C 0.635284660 0.126358370 0.746953890 C19 C 0.251199260 0.072514850 0.501925850 C20 C 0.500000020 0.325613340 0.683556630 C21 C 0.009159930 -0.053695930 0.587772950 C22 C 0.499975980 0.432825620 0.839318230 C23 C 0.249969380 0.064592450 0.706467590 C24 C 0.364651500 0.122649750 0.714863770 C25 C 0.132379350 0.008718360 0.595566680 C26 C -0.097482500 -0.100283550 0.373449970 C27 C 0.499875880 0.783884170 0.789775410 C28 C 1.105568100 -0.107825920 1.073622070 C29 C -0.105577560 -0.107775690 0.468047220 N1 N 0.499922830 0.667861940 0.640607280 N2 N 0.982051760 -0.042019070 0.866546800 N3 N 0.017907740 -0.041978180 0.384473100 H1 H 0.499995760 0.197167470 0.557635460 H2 H 0.499922470 0.669260040 0.567032010 H3 H 0.748731320 0.075352020 0.671360100 H4 H 0.980806250 -0.038778500 0.792388230 H5 H 0.754434500 0.059621540 1.037758140 H6 H 0.499968570 0.441680430 0.554783060 H7 H 0.500033380 0.184734310 0.906818670 H8 H 0.251223110 0.075368310 0.422606090 H9 H 0.499966900 0.434295300 0.918506230 H10 H 0.245612840 0.059643480 0.783345150 H11 H 0.019141040 -0.038746620 0.311553690 H12 H -0.198340540 -0.154535850 0.456433060 H13 H 1.198337460 -0.154590410 1.154773820 H14 H 0.499857200 0.873673990 0.827442380 H15 H 1.181600580 -0.139927870 0.965479980 H16 H 0.499869900 0.863706180 0.645999110 H17 H -0.181640340 -0.139889270 0.283857580 O1 O 0.499931620 0.669090980 0.938245490 O2 O 0.005888830 -0.058453570 0.675719980 O3 O 0.994121960 -0.058524390 1.169838170 #END data_TH1_00403 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 +x,-y,1/2+z 3 1/2+x,1/2+y,+z 4 1/2+x,1/2-y,1/2+z _cell_length_a 12.2679 _cell_length_b 21.2044 _cell_length_c 18.9877 _cell_angle_alpha 90.0 _cell_angle_beta 135.2799 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.137334290 1.086154510 0.351925890 C2 C -0.394763870 1.253112400 0.104802430 C3 C 0.309519960 1.117488050 0.220585090 C4 C -0.018578980 1.176348210 0.338960330 C5 C -0.149372040 1.216115100 0.276372270 C6 C 0.619461790 1.146972970 0.338111650 C7 C 0.104819140 1.093005950 0.208912320 C8 C 0.360846970 1.127663820 0.170259450 C9 C -0.256406590 1.211434740 0.171560100 C10 C 0.414357980 1.122535110 0.325206430 C11 C -0.300186650 1.299678060 0.258442650 C12 C -0.231167520 1.166440100 0.129890900 C13 C 0.063182990 1.020886690 0.312996890 C14 C 0.364417360 1.112778700 0.372137100 C15 C -0.058756210 1.076559590 0.158422830 C16 C -0.103575290 1.127590010 0.190860460 C17 C 0.013515360 0.913247240 0.322373960 C18 C 0.003014760 1.132774940 0.296001710 C19 C 0.092076560 0.970585730 0.370211960 C20 C 0.211291170 1.098212830 0.314042590 C21 C -0.176417600 0.847166610 0.166463090 C22 C 0.153770590 1.102541530 0.163236980 C23 C -0.119949470 0.959640210 0.161302730 C24 C -0.043374260 1.015638170 0.207864770 C25 C -0.092883020 0.907394330 0.217740910 C26 C -0.034445770 0.805538090 0.333495750 C27 C 0.524687720 1.142832880 0.237941370 C28 C -0.407452040 1.297615040 0.157189840 C29 C -0.138097020 0.796773300 0.233261800 N1 N 0.567558370 1.137252180 0.381445650 N2 N -0.174496090 1.260449320 0.317163410 N3 N 0.039927470 0.861749610 0.377721400 H1 H 0.219538160 1.090178780 0.433041570 H2 H 0.642373840 1.140838700 0.456293870 H3 H 0.063333280 1.180342390 0.419761250 H4 H -0.097756020 1.263718660 0.392178060 H5 H -0.315687560 1.164022960 0.048952420 H6 H 0.446257310 1.116782420 0.452932100 H7 H -0.140829600 1.072545100 0.077429810 H8 H 0.173972660 0.974608680 0.451008460 H9 H 0.075968530 1.098999410 0.082881560 H10 H -0.202525110 0.953611500 0.080912870 H11 H 0.116108330 0.866043050 0.452579970 H12 H -0.195032590 0.751725130 0.200512900 H13 H -0.505645780 1.329289920 0.112788470 H14 H 0.569247400 1.150790840 0.205908520 H15 H -0.307671650 1.332404230 0.298676290 H16 H 0.741469550 1.158188490 0.389564050 H17 H -0.004507830 0.768665010 0.384299780 O1 O 0.271208830 1.123492250 0.079139970 O2 O -0.269580500 0.841115970 0.075323370 O3 O -0.489387770 1.249774060 0.013250460 #END data_TH1_00404 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,-z _cell_length_a 6.9134 _cell_length_b 14.8044 _cell_length_c 28.5903 _cell_angle_alpha 90.0 _cell_angle_beta 29.0249 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.167176110 0.876837890 0.295610840 C2 C 0.444483030 1.175430540 0.109765930 C3 C 0.383591040 0.653171240 0.156537160 C4 C 0.522460550 1.028185380 0.202415210 C5 C 0.582167680 1.099604270 0.157923810 C6 C 0.900613620 0.513342280 0.071380640 C7 C 0.065908600 0.794485510 0.243546430 C8 C 0.443999630 0.578196060 0.109886410 C9 C 0.383898050 1.100475110 0.156461440 C10 C 0.581872790 0.654036990 0.157996050 C11 C 0.901324990 1.240240360 0.071200630 C12 C 0.124589290 1.028957680 0.200080550 C13 C -0.286087740 0.876840220 0.396646980 C14 C 0.522305900 0.725471280 0.202451690 C15 C -0.202845740 0.876843470 0.293884380 C16 C 0.065964560 0.959195000 0.243534070 C17 C -0.914681040 0.876795790 0.569755840 C18 C 0.266897480 0.959145980 0.244501920 C19 C -0.494475780 0.876818360 0.482207330 C20 C 0.266854020 0.794530190 0.244510560 C21 C -1.561781870 0.876776490 0.661755760 C22 C 0.124397450 0.724706790 0.200127430 C23 C -0.897468220 0.876825910 0.481283010 C24 C -0.487336490 0.876843190 0.395765770 C25 C -1.118740240 0.876800430 0.569886750 C26 C -1.540852040 0.876732400 0.743123820 C27 C 0.719336690 0.508406690 0.067456080 C28 C 0.720073420 1.245178960 0.067269280 C29 C -1.755216290 0.876733760 0.748303010 N1 N 0.836775220 0.583546700 0.115036490 N2 N 0.837246130 1.170066210 0.114919420 N3 N -1.133230280 0.876761360 0.657062450 H1 H 0.322302470 0.876833670 0.296330510 H2 H 0.978337150 0.584303230 0.116166410 H3 H 0.676928260 1.028153430 0.203145680 H4 H 0.978819430 1.169302340 0.116046160 H5 H -0.023496440 1.031611990 0.197720140 H6 H 0.676760370 0.725495700 0.203185840 H7 H -0.357711820 0.876844400 0.293158730 H8 H -0.339866540 0.876808060 0.482898860 H9 H -0.023744910 0.722047920 0.197782490 H10 H -1.063401500 0.876821790 0.483833010 H11 H -0.986603160 0.876757080 0.656798750 H12 H -2.077524850 0.876701890 0.817507870 H13 H 0.776954100 1.301586180 0.032147020 H14 H 0.776035990 0.451976140 0.032381450 H15 H 1.106884640 1.291405900 0.040057050 H16 H 1.106025590 0.462152470 0.040275360 H17 H -1.679277290 0.876702580 0.806621600 O1 O 0.273959180 0.576225790 0.107836580 O2 O -1.745192070 0.876751970 0.663384570 O3 O 0.274475610 1.177402950 0.107707130 #END data_TH1_00405 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,+y,1/2-z 4 1/2-x,1/2-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,-y,1/2+z 8 1/2+x,1/2+y,1/2-z _cell_length_a 22.9772 _cell_length_b 11.2025 _cell_length_c 22.6894 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.071737140 0.392396910 0.463112290 C2 C 0.136512000 0.558410080 0.230064700 C3 C 0.240230650 0.284606000 0.527922280 C4 C 0.068590420 0.557958070 0.383505500 C5 C 0.085202300 0.595151050 0.326570360 C6 C 0.281601760 0.361953890 0.636916720 C7 C 0.164108110 0.284094650 0.454507190 C8 C 0.298719270 0.243884900 0.547486700 C9 C 0.118738190 0.520159060 0.290186290 C10 C 0.206224610 0.360514960 0.563383190 C11 C 0.084192490 0.744793800 0.250579840 C12 C 0.135535780 0.407265670 0.311409060 C13 C 0.041653700 0.273633350 0.450204200 C14 C 0.150817300 0.398559330 0.544393570 C15 C 0.133733020 0.252106110 0.396736010 C16 C 0.119364590 0.370818200 0.366966540 C17 C -0.033963940 0.125884750 0.454203930 C18 C 0.085680290 0.446991690 0.403055420 C19 C -0.012370540 0.239148510 0.470214590 C20 C 0.130400130 0.360320280 0.490546000 C21 C -0.023205420 -0.070568760 0.401145370 C22 C 0.218175550 0.247049230 0.473114250 C23 C 0.054166410 0.086849990 0.398557000 C24 C 0.075312840 0.197361230 0.414141600 C25 C -0.000888160 0.049075610 0.418316110 C26 C -0.110236980 -0.020827860 0.458812550 C27 C 0.316480290 0.289039930 0.604981620 C28 C 0.116391330 0.677083990 0.213396620 C29 C -0.080672170 -0.098922900 0.424457320 N1 N 0.228045870 0.397329910 0.617297450 N2 N 0.068748100 0.706211410 0.305570440 N3 N -0.088125910 0.088463860 0.473587660 H1 H 0.045750990 0.451208710 0.490937870 H2 H 0.203639040 0.451642960 0.642599540 H3 H 0.042707910 0.616512690 0.411236880 H4 H 0.044755760 0.759726710 0.331680530 H5 H 0.161342540 0.351657060 0.282328160 H6 H 0.124917850 0.457140510 0.572095080 H7 H 0.159683840 0.193387570 0.368954090 H8 H -0.038241940 0.297747800 0.497933570 H9 H 0.245419080 0.188630200 0.446857550 H10 H 0.078552840 0.025645160 0.370998860 H11 H -0.111717960 0.143567410 0.499262930 H12 H -0.099341000 -0.184750290 0.413545660 H13 H 0.127911100 0.710131580 0.170154390 H14 H 0.358635580 0.262641950 0.621711750 H15 H 0.068848440 0.833144290 0.238971330 H16 H 0.294049570 0.396385060 0.679708960 H17 H -0.152968000 -0.040313770 0.476530980 O1 O 0.329036400 0.177730200 0.517199440 O2 O 0.004977870 -0.138842850 0.369906370 O3 O 0.165761870 0.494338770 0.197681810 #END data_TH1_00406 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,-z _cell_length_a 11.7712 _cell_length_b 10.2838 _cell_length_c 12.7966 _cell_angle_alpha 90.0 _cell_angle_beta 128.0315 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.248982090 0.960526970 0.936642960 C2 C 0.122027170 1.510358720 0.905758510 C3 C 0.661315760 0.946660770 1.326077870 C4 C 0.071258850 1.142578420 0.890468100 C5 C 0.044406350 1.277088820 0.884035920 C6 C 0.717536810 0.766180650 1.515276400 C7 C 0.496365290 1.036888540 1.105769250 C8 C 0.805893660 0.947422540 1.458307380 C9 C 0.149128650 1.368270350 0.912227030 C10 C 0.554605480 0.857117960 1.296283450 C11 C -0.114801110 1.451349980 0.842799630 C12 C 0.281365260 1.323374380 0.947029030 C13 C 0.289114760 0.947784510 0.844057940 C14 C 0.417883790 0.857260610 1.170558080 C15 C 0.444339040 1.127061710 0.989227340 C16 C 0.307763670 1.192129200 0.953362150 C17 C 0.281123560 0.860749780 0.665489930 C18 C 0.201673090 1.101588770 0.924803650 C19 C 0.232075040 0.859730000 0.741986480 C20 C 0.390168110 0.946438730 1.077128000 C21 C 0.439324650 0.952310170 0.612851300 C22 C 0.629749100 1.036602680 1.228530330 C23 C 0.442991550 1.039096460 0.797799930 C24 C 0.395254640 1.038238490 0.872569810 C25 C 0.386765770 0.950316070 0.692839230 C26 C 0.271396680 0.772086370 0.486218020 C27 C 0.824843230 0.849582020 1.550293830 C28 C -0.018800890 1.544060940 0.868686650 C29 C 0.372642730 0.855579040 0.507277940 N1 N 0.585984440 0.768725140 1.392483180 N2 N -0.085613230 1.321560780 0.849846200 N3 N 0.225999690 0.773487770 0.562144190 H1 H 0.167091590 0.890716580 0.914605710 H2 H 0.509470220 0.704741460 1.370949060 H3 H -0.010278910 1.073009160 0.868529020 H4 H -0.160386310 1.256145780 0.829722330 H5 H 0.359735600 1.396030350 0.968160590 H6 H 0.336281230 0.787742560 1.148563010 H7 H 0.526109770 1.196767020 1.011241580 H8 H 0.150514190 0.790200670 0.720067510 H9 H 0.714202710 1.104243390 1.254562690 H10 H 0.524186500 1.106786610 0.816327410 H11 H 0.150418930 0.709485310 0.542751370 H12 H 0.406317050 0.852034190 0.445491980 H13 H -0.045089020 1.645981010 0.862267060 H14 H 0.927759320 0.845131820 1.648243700 H15 H -0.219929640 1.474514030 0.815099550 H16 H 0.729610340 0.692858930 1.582255210 H17 H 0.220659030 0.699580460 0.408288130 O1 O 0.900353370 1.024732790 1.486210120 O2 O 0.531391690 1.029610880 0.635159570 O3 O 0.211972630 1.591389270 0.930021990 #END data_TH1_00407 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,1/2+z 3 1/2-x,1/2+y,1/2+z 4 1/2+x,1/2-y,+z _cell_length_a 6.9157 _cell_length_b 35.4268 _cell_length_c 17.7965 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.431838990 0.515456280 0.434753060 C2 C 0.821071990 0.660458080 0.434789860 C3 C 0.724021980 0.462153010 0.620780600 C4 C 0.410847760 0.588447500 0.434765190 C5 C 0.510709680 0.623147180 0.434780250 C6 C 0.518623370 0.427929710 0.737064720 C7 C 0.723411430 0.496259220 0.503261070 C8 C 0.834211450 0.444308850 0.683122710 C9 C 0.714183510 0.624036970 0.434779780 C10 C 0.520510580 0.461892340 0.620061110 C11 C 0.502629060 0.691012880 0.434839650 C12 C 0.817011340 0.589759620 0.434771590 C13 C 0.519063900 0.495798580 0.366282040 C14 C 0.417506290 0.478894980 0.560651710 C15 C 0.807977730 0.516329280 0.434760150 C16 C 0.719789470 0.555866270 0.434760010 C17 C 0.520564410 0.461891200 0.249442970 C18 C 0.515426040 0.555369460 0.434755150 C19 C 0.417543920 0.478894730 0.308847690 C20 C 0.519046900 0.495797050 0.503219730 C21 C 0.834278270 0.444315820 0.186384550 C22 C 0.823703140 0.479648930 0.561290320 C23 C 0.823736470 0.479653990 0.308220140 C24 C 0.723430250 0.496261770 0.366247560 C25 C 0.724075110 0.462155610 0.248727230 C26 C 0.518705660 0.427921450 0.132447210 C27 C 0.714154070 0.427188920 0.741166220 C28 C 0.697942590 0.693846690 0.434838660 C29 C 0.714236790 0.427184950 0.128349650 N1 N 0.422812150 0.444654030 0.678684720 N2 N 0.409907760 0.656925080 0.434806360 N3 N 0.422878680 0.444646330 0.190823310 H1 H 0.274163180 0.515090430 0.434753600 H2 H 0.277193560 0.444500260 0.678054810 H3 H 0.253791870 0.588070380 0.434768080 H4 H 0.264322630 0.656221720 0.434810980 H5 H 0.973532450 0.591404160 0.434779670 H6 H 0.260449050 0.478537520 0.560628660 H7 H 0.965415090 0.516694780 0.434765740 H8 H 0.260487080 0.478533090 0.308867860 H9 H 0.980341310 0.479367730 0.563497930 H10 H 0.980375240 0.479375180 0.306019130 H11 H 0.277260010 0.444490080 0.191450630 H12 H 0.785822840 0.413725050 0.081427840 H13 H 0.767031360 0.721235510 0.434868880 H14 H 0.785725300 0.413734990 0.788098120 H15 H 0.408800310 0.715494860 0.434865440 H16 H 0.427047360 0.415364100 0.779638410 H17 H 0.427141940 0.415348520 0.089878400 O1 O 1.011656000 0.444248570 0.684780710 O2 O 1.011723860 0.444239470 0.184749920 O3 O 0.998429560 0.661826310 0.434813990 #END data_TH1_00408 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,+z 3 1/4-x,1/4+y,1/4+z 4 1/4+x,1/4-y,1/4+z 5 +x,1/2+y,1/2+z 6 -x,1/2-y,1/2+z 7 1/4-x,3/4+y,3/4+z 8 1/4+x,3/4-y,3/4+z 9 1/2+x,+y,1/2+z 10 1/2-x,-y,1/2+z 11 3/4-x,1/4+y,3/4+z 12 3/4+x,1/4-y,3/4+z 13 1/2+x,1/2+y,+z 14 1/2-x,1/2-y,+z 15 3/4-x,3/4+y,1/4+z 16 3/4+x,3/4-y,1/4+z _cell_length_a 41.3716 _cell_length_b 21.2456 _cell_length_c 12.3836 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.589760660 0.875889560 0.667287910 C2 C 0.480998650 0.845279210 0.376536020 C3 C 0.548259640 1.006153220 0.895716920 C4 C 0.550663450 0.802010300 0.564265740 C5 C 0.524149890 0.796495500 0.493352280 C6 C 0.550815500 0.983831010 1.117368920 C7 C 0.560963900 0.973045170 0.714015490 C8 C 0.533455760 1.053097730 0.969788700 C9 C 0.508975490 0.850509000 0.451387960 C10 C 0.563280550 0.951535080 0.935957580 C11 C 0.486960080 0.730887220 0.395333200 C12 C 0.520629310 0.910262910 0.481188750 C13 C 0.612836030 0.917152450 0.601994130 C14 C 0.577244790 0.907340430 0.864973420 C15 C 0.562136750 0.976459580 0.590856110 C16 C 0.546502850 0.915735680 0.550394000 C17 C 0.663043880 0.948188560 0.520551100 C18 C 0.561524240 0.861115060 0.591952790 C19 C 0.645025250 0.905066530 0.582738480 C20 C 0.575975900 0.918391550 0.755482740 C21 C 0.667163840 1.048603030 0.413009490 C22 C 0.547348600 1.016129440 0.783418370 C23 C 0.615467240 1.013837930 0.499757340 C24 C 0.597843740 0.971804930 0.560440080 C25 C 0.648407290 1.002790010 0.478696450 C26 C 0.713570940 0.978376070 0.439695290 C27 C 0.536017110 1.037264700 1.083984760 C28 C 0.471293000 0.780884180 0.352142930 C29 C 0.700977240 1.031731480 0.397115040 N1 N 0.564138540 0.941844670 1.046510140 N2 N 0.512622970 0.737754660 0.463900540 N3 N 0.695465270 0.937444110 0.499701770 H1 H 0.601339480 0.833730940 0.699331570 H2 H 0.574899210 0.902732070 1.075126440 H3 H 0.562203180 0.760029340 0.596204730 H4 H 0.523516180 0.699170500 0.494028740 H5 H 0.508420080 0.950915230 0.447506960 H6 H 0.588780650 0.865340470 0.896854710 H7 H 0.550573680 1.018554300 0.558867480 H8 H 0.656551790 0.863071010 0.614674310 H9 H 0.535610210 1.058633150 0.755007550 H10 H 0.604914250 1.056299590 0.466401620 H11 H 0.705888890 0.898345210 0.529730850 H12 H 0.715931930 1.063181730 0.349993890 H13 H 0.451062840 0.773907920 0.298135560 H14 H 0.525705100 1.069556770 1.142051210 H15 H 0.480101920 0.682714380 0.378144240 H16 H 0.552952630 0.971277910 1.201844420 H17 H 0.738630730 0.965060750 0.428749400 O1 O 0.520241350 1.100998220 0.936279950 O2 O 0.654844640 1.096488950 0.375833680 O3 O 0.467435590 0.891806280 0.339114760 #END data_TH1_00409 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 16.1184 _cell_length_b 40.0785 _cell_length_c 6.9135 _cell_angle_alpha 90.0 _cell_angle_beta 104.935 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.247731290 0.943176300 0.596371550 C2 C -0.079639840 0.960614350 0.786472390 C3 C 0.340250150 0.855842080 0.951254790 C4 C 0.083103180 0.951466100 0.475193250 C5 C 0.004755560 0.955651560 0.527399830 C6 C 0.400414260 0.800268600 0.786383350 C7 C 0.280688060 0.911479780 0.910396270 C8 C 0.371203260 0.826604320 1.082427550 C9 C 0.002595230 0.956214040 0.729603540 C10 C 0.341097880 0.855668410 0.748190220 C11 C -0.148327950 0.963363940 0.426161950 C12 C 0.079836440 0.952532600 0.879458030 C13 C 0.302126010 0.971272970 0.714385300 C14 C 0.311604080 0.883535050 0.625192140 C15 C 0.245477540 0.944124340 0.971221380 C16 C 0.156362700 0.948443740 0.828783810 C17 C 0.395876150 1.018842130 0.768958190 C18 C 0.157638090 0.947926530 0.625151610 C19 C 0.348820120 0.994398000 0.639302550 C20 C 0.281890700 0.910982570 0.706717450 C21 C 0.444603240 1.045306420 1.110245790 C22 C 0.309502900 0.884259490 1.030220990 C23 C 0.346894090 0.995680500 1.044390590 C24 C 0.300932300 0.971803670 0.918068790 C25 C 0.395232120 1.019648110 0.972097150 C26 C 0.489792630 1.066465540 0.820266970 C27 C 0.401331640 0.798820740 0.982654780 C28 C -0.154867040 0.964130360 0.617538890 C29 C 0.491912150 1.068628010 1.016991160 N1 N 0.371390670 0.827666500 0.670901120 N2 N -0.071363200 0.959272610 0.380255400 N3 N 0.443511750 1.042458730 0.698243100 H1 H 0.248675260 0.942777340 0.439235700 H2 H 0.371940370 0.827596650 0.525563720 H3 H 0.084071770 0.951066230 0.318692500 H4 H -0.069667640 0.958860640 0.235670370 H5 H 0.076007760 0.953071300 1.033683750 H6 H 0.312532120 0.883148840 0.468664490 H7 H 0.244533630 0.944520030 1.128118980 H8 H 0.349751270 0.993992290 0.482778660 H9 H 0.309692850 0.883609950 1.187084230 H10 H 0.347730250 0.996972230 1.201497520 H11 H 0.443881240 1.041835070 0.552838760 H12 H 0.529153750 1.087910100 1.109658090 H13 H -0.216702990 0.967403900 0.649014110 H14 H 0.424688630 0.776782080 1.070053530 H15 H -0.203483630 0.965938420 0.298749050 H16 H 0.422534580 0.779881010 0.709698170 H17 H 0.524513170 1.083563210 0.748362460 O1 O 0.370960450 0.826269100 1.259819630 O2 O 0.444883320 1.046419040 1.287845000 O3 O -0.082863320 0.961161560 0.961908000 #END data_TH1_00410 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,1/2+z 3 1/2-x,1/2+y,1/2+z 4 1/2+x,1/2-y,+z _cell_length_a 20.4545 _cell_length_b 21.3263 _cell_length_c 6.9197 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.658369550 0.268493550 0.668648380 C2 C 0.902631930 0.215905450 0.275169650 C3 C 0.531632390 0.138530830 0.372235330 C4 C 0.781551680 0.241058440 0.687354210 C5 C 0.839996800 0.228498730 0.586480650 C6 C 0.451285110 0.055898440 0.574752400 C7 C 0.612236880 0.221291660 0.375630540 C8 C 0.489179240 0.095025000 0.260636070 C9 C 0.841288430 0.229074310 0.383118360 C10 C 0.531543570 0.138304780 0.575639160 C11 C 0.954507740 0.203002070 0.592442590 C12 C 0.783345520 0.242375180 0.281427450 C13 C 0.638542070 0.331905590 0.584335510 C14 C 0.571994050 0.179773710 0.679988340 C15 C 0.659453300 0.269840100 0.292739570 C16 C 0.726257630 0.254641910 0.379637560 C17 C 0.604247110 0.439590350 0.587714660 C18 C 0.725631050 0.253919530 0.583876810 C19 C 0.621390910 0.384471850 0.688191570 C20 C 0.611675920 0.220585960 0.579870980 C21 C 0.586637840 0.498833760 0.276825880 C22 C 0.572721990 0.180785670 0.274025040 C23 C 0.622376220 0.386511090 0.282273810 C24 C 0.639119600 0.332672560 0.380095710 C25 C 0.604623770 0.440981730 0.384358380 C26 C 0.569881120 0.547410830 0.594457830 C27 C 0.449028870 0.053714530 0.379244300 C28 C 0.959088130 0.202813710 0.397174550 C29 C 0.569240540 0.551890560 0.399217470 N1 N 0.491056600 0.096666880 0.671888410 N2 N 0.897091300 0.215379370 0.686161970 N3 N 0.586749100 0.493264980 0.687788490 H1 H 0.657914740 0.267926170 0.826227690 H2 H 0.491070890 0.096586440 0.817432790 H3 H 0.781076770 0.240496150 0.844314290 H4 H 0.896053740 0.214989040 0.831669240 H5 H 0.785957460 0.242451570 0.124962000 H6 H 0.571557410 0.179225130 0.836950020 H7 H 0.659906530 0.270401550 0.135398360 H8 H 0.620938700 0.383889730 0.845151560 H9 H 0.571652870 0.179795630 0.117430500 H10 H 0.622175970 0.389104040 0.125822920 H11 H 0.586512580 0.492163450 0.833291850 H12 H 0.555659760 0.595394130 0.329634720 H13 H 1.005225920 0.192841870 0.327280030 H14 H 0.417046540 0.020919740 0.306604620 H15 H 0.995909510 0.193394960 0.685444710 H16 H 0.421824970 0.025585570 0.665263370 H17 H 0.557111320 0.586315260 0.687743190 O1 O 0.488569240 0.094491930 0.083260540 O2 O 0.586646650 0.500983360 0.099557560 O3 O 0.904752960 0.216165280 0.097890060 #END data_TH1_00411 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 12.9838 _cell_length_b 25.9443 _cell_length_c 16.1427 _cell_angle_alpha 90.0 _cell_angle_beta 99.3514 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.351276110 0.825778400 0.256196730 C2 C 0.080442780 0.708333230 0.438149590 C3 C 0.308102300 0.977718850 0.353541010 C4 C 0.324567540 0.747690590 0.350381610 C5 C 0.256364040 0.720174920 0.393849100 C6 C 0.477680010 1.039713510 0.417876040 C7 C 0.242182190 0.897365590 0.290398300 C8 C 0.287422060 1.029690720 0.386040720 C9 C 0.153079560 0.737034870 0.392555760 C10 C 0.410785190 0.959924720 0.354988560 C11 C 0.225771260 0.648588710 0.481327040 C12 C 0.118636900 0.781833090 0.347209510 C13 C 0.288820280 0.827916800 0.167493620 C14 C 0.429482110 0.910574900 0.323991050 C15 C 0.160743900 0.857754840 0.252819980 C16 C 0.185095350 0.808738440 0.304751130 C17 C 0.256892530 0.819063570 0.017428070 C18 C 0.288626260 0.791388130 0.306555930 C19 C 0.324924110 0.814871070 0.094647620 C20 C 0.345680790 0.879965140 0.292214460 C21 C 0.081158650 0.840885680 -0.066379410 C22 C 0.224082530 0.945543760 0.320676120 C23 C 0.118998340 0.849352740 0.090186370 C24 C 0.185288760 0.845287560 0.165609670 C25 C 0.153612250 0.836308220 0.014678130 C26 C 0.226629310 0.809922200 -0.132820170 C27 C 0.380946460 1.059141630 0.418315780 C28 C 0.125616520 0.662704020 0.482632490 C29 C 0.126489410 0.826229510 -0.139842620 N1 N 0.493311440 0.991674630 0.387371800 N2 N 0.290045690 0.676082490 0.438544720 N3 N 0.290740930 0.806258810 -0.056982240 H1 H 0.431147830 0.812375210 0.257615610 H2 H 0.566719620 0.978864420 0.388344890 H3 H 0.404132710 0.734354270 0.351780680 H4 H 0.363981420 0.664090550 0.439388170 H5 H 0.038698490 0.793802670 0.347457700 H6 H 0.509027120 0.897208070 0.325391840 H7 H 0.080995410 0.871139860 0.251409090 H8 H 0.404489020 0.801525090 0.096082340 H9 H 0.145982780 0.960371510 0.320448280 H10 H 0.039066780 0.862502400 0.085946190 H11 H 0.364672390 0.793929040 -0.054867260 H12 H 0.077714290 0.828716090 -0.200756290 H13 H 0.076709290 0.640141610 0.517075130 H14 H 0.371140140 1.097293210 0.442891770 H15 H 0.260681950 0.614817660 0.513977180 H16 H 0.548059630 1.061016560 0.441580340 H17 H 0.261658640 0.798872440 -0.186673100 O1 O 0.198466310 1.045897870 0.385347240 O2 O -0.009156400 0.855858220 -0.070092470 O3 O -0.009877780 0.722419330 0.437807210 #END data_TH1_00412 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,1/2+y,1/2-z 4 1/2-x,-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,1/2-y,1/2+z 8 1/2+x,+y,1/2-z _cell_length_a 33.3601 _cell_length_b 12.3944 _cell_length_c 13.473 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.374050550 0.842443940 0.376952040 C2 C 0.266584810 0.568960010 0.603195130 C3 C 0.485665440 0.770125400 0.524305480 C4 C 0.318670270 0.696035960 0.379828790 C5 C 0.292995190 0.630854280 0.437407300 C6 C 0.553826660 0.711073980 0.417669130 C7 C 0.415913990 0.822367100 0.525444350 C8 C 0.523128290 0.746346800 0.579970790 C9 C 0.293523510 0.637285840 0.541699850 C10 C 0.484391490 0.763174680 0.420080990 C11 C 0.241589330 0.495139160 0.445936670 C12 C 0.320078970 0.709792110 0.587925750 C13 C 0.363855390 0.955237240 0.415059290 C14 C 0.448704390 0.785919550 0.368058220 C15 C 0.375614540 0.855864160 0.569602060 C16 C 0.345160470 0.773468780 0.531848860 C17 C 0.345863040 1.142491000 0.404617250 C18 C 0.344327370 0.766223190 0.427174140 C19 C 0.354585490 1.043632230 0.357552550 C20 C 0.415041030 0.815089730 0.420774030 C21 C 0.337452630 1.254725950 0.559243660 C22 C 0.450772150 0.800143010 0.576094470 C23 C 0.356175940 1.059140790 0.565534670 C24 C 0.364699250 0.962590290 0.519727580 C25 C 0.346597690 1.150903140 0.508782090 C26 C 0.327839470 1.329894000 0.392437930 C27 C 0.557075780 0.716238490 0.517764060 C28 C 0.240597470 0.497365710 0.546415910 C29 C 0.328020690 1.343441400 0.492191190 N1 N 0.518777530 0.733610360 0.369318470 N2 N 0.266836560 0.559407370 0.392125720 N3 N 0.336430900 1.232933730 0.348959490 H1 H 0.373396150 0.836814390 0.296194120 H2 H 0.517798160 0.728689390 0.294743990 H3 H 0.318028960 0.690451510 0.299386100 H4 H 0.266510640 0.554934210 0.317492340 H5 H 0.319761660 0.712816440 0.668331690 H6 H 0.448038470 0.780322360 0.287617440 H7 H 0.376270070 0.861478500 0.650238150 H8 H 0.353938910 1.037999210 0.277112980 H9 H 0.452735640 0.804761010 0.656292970 H10 H 0.356489780 1.068266090 0.645549650 H11 H 0.335923340 1.226731000 0.274437040 H12 H 0.321095530 1.421190540 0.524352410 H13 H 0.220281200 0.445505850 0.586883050 H14 H 0.585226640 0.697919890 0.553841700 H15 H 0.222509600 0.442510400 0.402489160 H16 H 0.578712070 0.688865280 0.370240690 H17 H 0.320905930 1.394840140 0.341455630 O1 O 0.524842020 0.751925840 0.670835060 O2 O 0.337947820 1.263706930 0.649967850 O3 O 0.266605820 0.573359170 0.694213140 #END data_TH1_00413 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 +x,-y,1/2+z _cell_length_a 6.9108 _cell_length_b 16.2462 _cell_length_c 13.5172 _cell_angle_alpha 90.0 _cell_angle_beta 77.7045 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.031383440 0.748614730 0.648262660 C2 C -0.238119070 0.955134190 0.354580210 C3 C -0.241836560 0.518794990 0.594804540 C4 C 0.113151590 0.852185820 0.499548640 C5 C 0.041928200 0.901613950 0.429290820 C6 C -0.024425830 0.373151800 0.561645150 C7 C -0.253277140 0.664926610 0.628445280 C8 C -0.345684080 0.441826270 0.576900900 C9 C -0.161283000 0.903245460 0.428309960 C10 C -0.038312000 0.518655140 0.595135860 C11 C 0.106507640 0.997892840 0.291024090 C12 C -0.292871250 0.854777710 0.498529090 C13 C -0.095953860 0.777798490 0.748705870 C14 C 0.058642260 0.592003740 0.612209690 C15 C -0.344909190 0.750528400 0.648014020 C16 C -0.223622090 0.806496170 0.567152820 C17 C -0.165858840 0.826815280 0.920241080 C18 C -0.019194110 0.805425350 0.567334590 C19 C -0.028015760 0.801373530 0.833090380 C20 C -0.048831780 0.663935290 0.628588510 C21 C -0.516622240 0.854864240 1.012620950 C22 C -0.347660810 0.593277650 0.611772190 C23 C -0.434745670 0.803707760 0.833752740 C24 C -0.300426270 0.778854280 0.748627110 C25 C -0.369873310 0.828153810 0.921161140 C26 C -0.232502440 0.875867760 1.092026980 C27 C -0.219620700 0.369043480 0.560353670 C28 C -0.086907010 1.002269760 0.286052180 C29 C -0.430514660 0.878582880 1.097918940 N1 N 0.065441040 0.445262390 0.578412040 N2 N 0.171076420 0.949361410 0.360081230 N3 N -0.102455440 0.850898720 1.006375330 H1 H 0.189125050 0.747809770 0.648363570 H2 H 0.211056700 0.445304510 0.578683380 H3 H 0.270263260 0.851364020 0.499672970 H4 H 0.316419620 0.948095810 0.360915080 H5 H -0.448388710 0.857388670 0.495812340 H6 H 0.215762730 0.591231450 0.612316710 H7 H -0.502409980 0.751327320 0.647907470 H8 H 0.129115670 0.800559340 0.833168070 H9 H -0.504141060 0.591326140 0.611047530 H10 H -0.592741080 0.805425310 0.836890420 H11 H 0.043590730 0.849891970 1.005548870 H12 H -0.529607380 0.898619060 1.166776200 H13 H -0.133361930 1.041251070 0.230541160 H14 H -0.286408100 0.311050620 0.546871190 H15 H 0.220932700 1.032456600 0.240770700 H16 H 0.071556650 0.319748750 0.549511050 H17 H -0.165827240 0.893248640 1.154594020 O1 O -0.523024800 0.440682990 0.576293470 O2 O -0.695110040 0.856435910 1.014934510 O3 O -0.414746230 0.957377220 0.352497030 #END data_TH1_00414 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 17.3223 _cell_length_b 10.4818 _cell_length_c 15.7205 _cell_angle_alpha 90.0 _cell_angle_beta 99.5333 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.776515500 0.621872840 0.236613170 C2 C 0.914240740 0.378166290 -0.033705000 C3 C 0.549632950 0.441186610 0.194909690 C4 C 0.891960900 0.497793720 0.190159430 C5 C 0.923488660 0.439507960 0.122697330 C6 C 0.488926600 0.327251650 0.329840020 C7 C 0.654511120 0.555793780 0.144921840 C8 C 0.471019400 0.380682060 0.175849350 C9 C 0.881586920 0.439321640 0.037961270 C10 C 0.592823290 0.441361480 0.279036150 C11 C 1.028374510 0.324145530 0.074790690 C12 C 0.807609970 0.498198820 0.021365830 C13 C 0.758896110 0.756329540 0.201160590 C14 C 0.667309990 0.499036310 0.296374460 C15 C 0.697879320 0.622827120 0.080555920 C16 C 0.776745550 0.555127610 0.087128910 C17 C 0.759599610 0.985425290 0.201811490 C18 C 0.819436340 0.554648780 0.171934590 C19 C 0.780621150 0.868681230 0.243905920 C20 C 0.697271240 0.555309680 0.229694210 C21 C 0.694563160 1.109874370 0.072341210 C22 C 0.581818760 0.499461230 0.128120380 C23 C 0.695708700 0.870955810 0.075385850 C24 C 0.716171250 0.756923230 0.116370910 C25 C 0.717061000 0.987350960 0.117383520 C26 C 0.760992930 1.214835050 0.203864680 C27 C 0.444388020 0.323760410 0.250471630 C28 C 0.991163730 0.320606320 -0.008042380 C29 C 0.720150600 1.223372640 0.122784920 N1 N 0.560997720 0.383934660 0.344631200 N2 N 0.996267380 0.381465660 0.138836750 N3 N 0.780524450 1.100120920 0.242983360 H1 H 0.809478060 0.621467450 0.302032360 H2 H 0.592003330 0.384173140 0.404777540 H3 H 0.924773480 0.497408050 0.255331510 H4 H 1.026144630 0.381705930 0.199516520 H5 H 0.776833380 0.496413060 -0.044540280 H6 H 0.700164440 0.498655320 0.361526840 H7 H 0.664964170 0.623222550 0.015236790 H8 H 0.813449660 0.868243950 0.309070310 H9 H 0.547099170 0.497716890 0.064078550 H10 H 0.662976620 0.875679210 0.010423630 H11 H 0.810960510 1.098518010 0.303393480 H12 H 0.705582160 1.315571060 0.093601310 H13 H 1.018109800 0.274510560 -0.057265840 H14 H 0.387594760 0.278172870 0.240840250 H15 H 1.085535880 0.281931690 0.095070120 H16 H 0.470127660 0.285492360 0.386033110 H17 H 0.780496990 1.298076110 0.242322220 O1 O 0.432460010 0.379504850 0.102930170 O2 O 0.657460880 1.113557960 -0.001252150 O3 O 0.878607280 0.376961650 -0.108007530 #END data_TH1_00415 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 10.4814 _cell_length_b 47.0699 _cell_length_c 6.916 _cell_angle_alpha 90.0 _cell_angle_beta 99.6519 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.947065330 0.594477420 0.041636750 C2 C 0.448309570 0.592761840 -0.469479720 C3 C 1.126889210 0.664127220 -0.216262060 C4 C 0.696911640 0.594261650 0.001443510 C5 C 0.577528530 0.593833330 -0.127591340 C6 C 1.244023530 0.708831360 0.011627600 C7 C 1.011032480 0.619574070 -0.237816200 C8 C 1.187035700 0.687431610 -0.314987600 C9 C 0.573623790 0.593219780 -0.331969770 C10 C 1.128643840 0.664466300 -0.012334100 C11 C 0.344892420 0.593616640 -0.176410330 C12 C 0.690708040 0.593041480 -0.406137130 C13 C 1.014716490 0.568410060 -0.025426760 C14 C 1.071325530 0.642252200 0.079745730 C15 C 0.942493190 0.593349220 -0.335527510 C16 C 0.807315570 0.593460060 -0.280420670 C17 C 1.132021210 0.524371760 0.007895790 C18 C 0.809876820 0.594072750 -0.075481140 C19 C 1.073618310 0.547069680 0.093488730 C20 C 1.013475320 0.620172840 -0.032902640 C21 C 1.191533300 0.499663390 -0.287875330 C22 C 1.067029630 0.641273080 -0.327434790 C23 C 1.069315760 0.545611940 -0.313622640 C24 C 1.012270900 0.567782630 -0.230338850 C25 C 1.130266840 0.523490140 -0.195956060 C26 C 1.249555230 0.480284530 0.044641050 C27 C 1.245705020 0.709798490 -0.183658820 C28 C 0.334357160 0.593019800 -0.374252040 C29 C 1.251296660 0.478152380 -0.150200700 N1 N 1.187619830 0.686985900 0.096685770 N2 N 0.462147990 0.594014270 -0.055033690 N3 N 1.192086850 0.502573150 0.123324830 H1 H 0.948981510 0.594951670 0.199742160 H2 H 1.188764060 0.687184870 0.242581260 H3 H 0.698863870 0.594734980 0.158937840 H4 H 0.465170470 0.594455150 0.091254390 H5 H 0.684412740 0.592568980 -0.564159530 H6 H 1.073210530 0.642715660 0.237226330 H7 H 0.940579130 0.592877980 -0.493394340 H8 H 1.075517360 0.547549480 0.250970110 H9 H 1.067316020 0.641639130 -0.484080080 H10 H 1.069634120 0.544311490 -0.470029260 H11 H 1.193228140 0.503247380 0.269153670 H12 H 1.297568920 0.460253500 -0.207989060 H13 H 0.240167500 0.592717840 -0.466360720 H14 H 1.291102550 0.727376520 -0.246573700 H15 H 0.261352550 0.593812630 -0.103036990 H16 H 1.287100100 0.725247560 0.111480800 H17 H 1.293431900 0.464516690 0.149147690 O1 O 1.186482360 0.687526680 -0.492610620 O2 O 1.191065020 0.498513890 -0.465305730 O3 O 0.442873960 0.592234020 -0.648124060 #END data_TH1_00416 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 6.9118 _cell_length_b 24.3013 _cell_length_c 21.9726 _cell_angle_alpha 90.0 _cell_angle_beta 119.2144 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.650329570 0.375807490 0.826314820 C2 C 0.208980690 0.165633300 0.789367880 C3 C 0.662493030 0.430914480 1.014780490 C4 C 0.641753680 0.270714040 0.805553940 C5 C 0.529532420 0.220395770 0.796784860 C6 C 1.052553280 0.467922310 1.128985510 C7 C 0.473483220 0.394881320 0.897427770 C8 C 0.654477470 0.449314920 1.078056320 C9 C 0.328818480 0.218453900 0.798556640 C10 C 0.861913900 0.432030380 1.012171050 C11 C 0.510369420 0.122639620 0.777639660 C12 C 0.241296260 0.267505490 0.809228150 C13 C 0.469814970 0.411479850 0.769947970 C14 C 0.867582270 0.414492050 0.951892330 C15 C 0.279614080 0.373328880 0.829814870 C16 C 0.350599840 0.316653080 0.817799510 C17 C 0.307013220 0.473352790 0.672401080 C18 C 0.552024220 0.318032270 0.815903280 C19 C 0.490572430 0.442566370 0.721046920 C20 C 0.674840190 0.396214670 0.895488330 C21 C -0.089252070 0.504686980 0.622661410 C22 C 0.468262350 0.412017060 0.956303700 C23 C 0.089359050 0.440224940 0.724295990 C24 C 0.268342310 0.410153490 0.771817640 C25 C 0.105442870 0.472391520 0.673693680 C26 C 0.147309660 0.535343920 0.574694710 C27 C 0.866455510 0.467898060 1.134898250 C28 C 0.316910590 0.117923490 0.778782170 C29 C -0.051064990 0.536227610 0.573089590 N1 N 1.052791460 0.450646860 1.069800430 N2 N 0.615286830 0.172055220 0.786290630 N3 N 0.322357350 0.505050340 0.622547560 H1 H 0.805737180 0.376845970 0.824850800 H2 H 1.195297720 0.451410960 1.067818560 H3 H 0.796558920 0.271766480 0.804101410 H4 H 0.758930450 0.173540250 0.785045640 H5 H 0.086525920 0.264627560 0.810328350 H6 H 1.022342100 0.415519030 0.950410470 H7 H 0.124450570 0.372291010 0.831282240 H8 H 0.645398260 0.443594610 0.719605870 H9 H 0.317441690 0.411667990 0.959964070 H10 H -0.068063240 0.440363940 0.723914000 H11 H 0.466746850 0.505677840 0.621718970 H12 H -0.186404050 0.560618820 0.534576850 H13 H 0.237944780 0.078236280 0.771780670 H14 H 0.871635940 0.481816790 1.182425740 H15 H 0.592983950 0.087669330 0.769833320 H16 H 1.211500680 0.481576300 1.170645280 H17 H 0.178782020 0.558501100 0.538300740 O1 O 0.482257810 0.448641370 1.081357420 O2 O -0.266395680 0.504403660 0.622948480 O3 O 0.033827900 0.163084100 0.790767790 #END data_TH1_00417 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,1/2+z 3 1/2-x,1/2+y,1/2+z 4 1/2+x,1/2-y,+z _cell_length_a 17.934 _cell_length_b 10.429 _cell_length_c 13.6229 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.746162440 0.754053220 0.987461900 C2 C 0.754809300 1.262807150 1.158960500 C3 C 0.568899890 0.587197540 1.159218520 C4 C 0.745443160 1.000509370 0.964122080 C5 C 0.747663430 1.122555380 1.008558660 C6 C 0.449013150 0.462587600 1.070561520 C7 C 0.685187850 0.702249100 1.143647570 C8 C 0.509782350 0.531890170 1.222979180 C9 C 0.752424680 1.134614470 1.111272130 C10 C 0.564849010 0.577265850 1.056319280 C11 C 0.747214710 1.352213670 0.992643500 C12 C 0.754941410 1.023008350 1.169234730 C13 C 0.816083120 0.691002640 1.029560390 C14 C 0.621232370 0.630053320 0.996570370 C15 C 0.754958420 0.773729510 1.177471760 C16 C 0.752777110 0.903812650 1.125992530 C17 C 0.931947650 0.575632640 1.026971050 C18 C 0.747999150 0.893045920 1.022760350 C19 C 0.870645220 0.628945570 0.976631140 C20 C 0.680445890 0.691599570 1.040405900 C21 C 1.001803190 0.529729730 1.183639670 C22 C 0.630106870 0.650664770 1.201847290 C23 C 0.880773720 0.649569260 1.181804610 C24 C 0.820900220 0.701655350 1.132796790 C25 C 0.937420090 0.585570640 1.129755520 C26 C 1.047888920 0.459901330 1.022681850 C27 C 0.449530270 0.468785230 1.169868710 C28 C 0.751779690 1.370498890 1.090892390 C29 C 1.056527240 0.466077390 1.121338650 N1 N 0.504546120 0.514756010 1.014579280 N2 N 0.745177850 1.232558760 0.951708800 N3 N 0.987774570 0.512584970 0.975945770 H1 H 0.742471720 0.745805410 0.907810810 H2 H 0.501761490 0.507760080 0.940936920 H3 H 0.741764660 0.992250910 0.884786540 H4 H 0.741767130 1.223704430 0.878229480 H5 H 0.758592780 1.035538790 1.248079750 H6 H 0.617579480 0.621861380 0.917228670 H7 H 0.758637480 0.781965570 1.257002850 H8 H 0.866949540 0.620739560 0.897293810 H9 H 0.631588030 0.656683170 1.281261640 H10 H 0.886621620 0.655576320 1.260869430 H11 H 0.983744680 0.505586170 0.902403450 H12 H 1.104718970 0.423432800 1.156157950 H13 H 0.753286160 1.466398580 1.121047320 H14 H 0.404759530 0.426573410 1.212118440 H15 H 0.744920190 1.431020320 0.940940040 H16 H 0.404737220 0.416116400 1.029829820 H17 H 1.087946990 0.413030990 0.975209140 O1 O 0.512294340 0.539579600 1.312830360 O2 O 1.007576620 0.537350260 1.273233210 O3 O 0.758933380 1.275327190 1.248389100 #END data_TH1_00418 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 +z,+x,+y 3 +y,+z,+x 4 -x,-y,-z 5 -z,-x,-y 6 -y,-z,-x _cell_length_a 29.7579 _cell_length_b 29.7579 _cell_length_c 29.7579 _cell_angle_alpha 119.4084 _cell_angle_beta 119.4084 _cell_angle_gamma 119.4084 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.951581790 0.081757690 0.415605080 C2 C 1.435988290 0.365937140 0.806963050 C3 C 1.261419260 0.461473700 0.649237470 C4 C 0.978572380 0.008161570 0.394385820 C5 C 1.101209270 0.082876650 0.494794470 C6 C 1.066596510 0.311941780 0.404915560 C7 C 1.249876610 0.405017160 0.686716940 C8 C 1.377533380 0.600968030 0.739878780 C9 C 1.305197340 0.285447190 0.699486440 C10 C 1.057602790 0.258220520 0.444740510 C11 C 1.137750860 0.025883200 0.486554750 C12 C 1.385459580 0.412858620 0.802979230 C13 C 1.006427710 0.164837310 0.525600610 C14 C 0.948950500 0.127288870 0.360376790 C15 C 1.328166140 0.456785320 0.793994110 C16 C 1.265992760 0.340199650 0.705224240 C17 C 0.952488730 0.159715750 0.565074580 C18 C 1.061372160 0.136455850 0.499638540 C19 C 0.877535680 0.060363780 0.442134760 C20 C 1.045267320 0.201237610 0.481141940 C21 C 1.236649630 0.468930970 0.901156730 C22 C 1.355683480 0.532589760 0.768799220 C23 C 1.283908590 0.465319860 0.850963810 C24 C 1.211017940 0.368597800 0.731202060 C25 C 1.155899690 0.362583850 0.770036610 C26 C 0.895106240 0.151242530 0.601220100 C27 C 1.262736530 0.508846060 0.600287740 C28 C 1.334858950 0.218901940 0.683035070 C29 C 1.088922920 0.345963760 0.799253630 N1 N 0.965243980 0.188668410 0.327454290 N2 N 1.022649080 -0.042146510 0.393334600 N3 N 0.826869180 0.059002260 0.485851110 H1 H 0.793720260 -0.075451490 0.256984830 H2 H 0.819395970 0.043180340 0.181167820 H3 H 0.821323800 -0.148419740 0.236388450 H4 H 0.876653390 -0.187036110 0.246876590 H5 H 1.543009620 0.567994780 0.960433340 H6 H 0.791706150 -0.029314860 0.202386450 H7 H 1.485790820 0.613758250 0.952372510 H8 H 0.720301240 -0.096225030 0.284130830 H9 H 1.512709100 0.689816470 0.925659880 H10 H 1.439685370 0.621373030 1.009255830 H11 H 0.681376230 -0.086149770 0.339156530 H12 H 1.138323530 0.414685930 0.886514690 H13 H 1.421932800 0.268159420 0.752491110 H14 H 1.338758280 0.602507850 0.657074710 H15 H 1.060051880 -0.085472430 0.392122430 H16 H 0.978874610 0.240866440 0.298990940 H17 H 0.783231660 0.057542620 0.522939910 O1 O 1.555347370 0.778668870 0.917848520 O2 O 1.413519800 0.645768860 1.080196140 O3 O 1.614190570 0.542086510 0.985373650 #END data_TH1_00419 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 10.8213 _cell_length_b 10.3186 _cell_length_c 24.7119 _cell_angle_alpha 90.0 _cell_angle_beta 117.4437 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.739284970 0.175189920 0.342558010 C2 C 0.855430570 -0.374172690 0.386475840 C3 C 0.333714290 0.189724680 0.335504170 C4 C 0.906575360 -0.008196150 0.406216780 C5 C 0.930995440 -0.142545710 0.415443040 C6 C 0.272914320 0.367827340 0.404690280 C7 C 0.498566930 0.100399790 0.305072000 C8 C 0.191682660 0.189275530 0.330804900 C9 C 0.830834240 -0.232268190 0.377191750 C10 C 0.435804820 0.277806920 0.373918770 C11 C 1.080763980 -0.317965570 0.472464730 C12 C 0.705636570 -0.186072190 0.329486150 C13 C 0.706498890 0.189733040 0.275755850 C14 C 0.570146380 0.277380890 0.378011840 C15 C 0.552464510 0.011364790 0.271220650 C16 C 0.681621270 -0.054981830 0.320414650 C17 C 0.723685230 0.278779300 0.189692470 C18 C 0.783076900 0.034086810 0.359154750 C19 C 0.765737660 0.278039670 0.252845720 C20 C 0.600125850 0.189377680 0.343822470 C21 C 0.577548630 0.190558730 0.083895010 C22 C 0.367500970 0.100960160 0.301133090 C23 C 0.564089410 0.101610190 0.175342780 C24 C 0.605000120 0.100751900 0.236968170 C25 C 0.622718020 0.190691380 0.150567680 C26 C 0.742544550 0.369432900 0.104143780 C27 C 0.170049130 0.285802970 0.368667350 C28 C 0.988872110 -0.409308050 0.437364590 C29 C 0.646057660 0.287419000 0.064048920 N1 N 0.402250040 0.365043290 0.407689720 N2 N 1.054090140 -0.188295180 0.462361400 N3 N 0.781188920 0.366341470 0.165180090 H1 H 0.817596870 0.243864430 0.372464190 H2 H 0.475458670 0.427982780 0.435146080 H3 H 0.984550210 0.060241860 0.435996160 H4 H 1.125608680 -0.123923100 0.489677750 H5 H 0.630643620 -0.257621440 0.300850120 H6 H 0.648184330 0.345767670 0.407794670 H7 H 0.474266720 -0.057206420 0.241362890 H8 H 0.843732790 0.346437270 0.282646510 H9 H 0.286604520 0.034430900 0.271994610 H10 H 0.486622550 0.035086200 0.144014850 H11 H 0.853415610 0.429284160 0.193259340 H12 H 0.617688120 0.292283150 0.016017000 H13 H 1.013015620 -0.511171900 0.446520610 H14 H 0.068790830 0.290406430 0.367292940 H15 H 1.180395200 -0.342206020 0.510452650 H16 H 0.258792400 0.440160620 0.433128290 H17 H 0.794542550 0.442008220 0.090253510 O1 O 0.101250140 0.113230630 0.297588010 O2 O 0.489638910 0.114564550 0.049028190 O3 O 0.769379070 -0.453941340 0.353630570 #END data_TH1_00420 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 20.1844 _cell_length_b 19.529 _cell_length_c 16.0257 _cell_angle_alpha 90.0 _cell_angle_beta 33.2585 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.188852110 0.692829310 0.747406460 C2 C 0.394682750 0.568004210 0.234636670 C3 C -0.156212560 0.590280780 1.116592960 C4 C 0.367177220 0.629693700 0.488697260 C5 C 0.414116380 0.599826860 0.366012900 C6 C -0.240385550 0.526412470 1.349526290 C7 C -0.000570020 0.654949400 0.882327700 C8 C -0.276033760 0.555915310 1.240281590 C9 C 0.346125080 0.599345190 0.363407240 C10 C -0.086271170 0.590795380 1.116274380 C11 C 0.575949610 0.541102250 0.125547740 C12 C 0.230364150 0.629127460 0.485147510 C13 C 0.156708860 0.764801570 0.751233590 C14 C 0.027219120 0.623548870 0.998417120 C15 C 0.061349970 0.692599720 0.745332590 C16 C 0.184403730 0.658298190 0.604984820 C17 C 0.151752230 0.887721440 0.758655430 C18 C 0.253626030 0.658443170 0.606190320 C19 C 0.188937000 0.825284800 0.755443060 C20 C 0.068757280 0.655093660 0.883375240 C21 C 0.043009880 0.953876890 0.760936100 C22 C -0.111319900 0.622958660 0.997455510 C23 C 0.051225150 0.825704420 0.753240860 C24 C 0.087431990 0.764717180 0.750109320 C25 C 0.082741680 0.888353470 0.757575860 C26 C 0.147907020 1.010816000 0.766137980 C27 C -0.312098150 0.524042770 1.356635750 C28 C 0.515326160 0.538929020 0.116030500 C29 C 0.081470480 1.015011390 0.765320680 N1 N -0.130686180 0.558591970 1.233668010 N2 N 0.527997230 0.570464860 0.246065390 N3 N 0.182621770 0.949454510 0.762939930 H1 H 0.242298490 0.692922630 0.748278810 H2 H -0.080490280 0.559024080 1.233212910 H3 H 0.420382170 0.629795760 0.489613490 H4 H 0.576485730 0.570863710 0.248170280 H5 H 0.180307410 0.627920230 0.479748950 H6 H 0.080487310 0.623654700 0.999238580 H7 H 0.007980950 0.692501460 0.744466780 H8 H 0.242167440 0.825359670 0.756321140 H9 H -0.167343970 0.621654110 1.001004080 H10 H -0.001961920 0.827929830 0.752526960 H11 H 0.232004370 0.948881520 0.763706780 H12 H 0.055401130 1.064339580 0.767935740 H13 H 0.555716160 0.515326400 0.019185890 H14 H -0.398429800 0.498173810 1.449792540 H15 H 0.665637900 0.519786090 0.038561330 H16 H -0.265646830 0.503037010 1.434890220 H17 H 0.177310580 1.055659810 0.769370760 O1 O -0.338352780 0.554889480 1.242572990 O2 O -0.017232350 0.955502890 0.760107280 O3 O 0.336791760 0.567052390 0.230288940 #END data_TH1_00421 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,+z 3 1/4-x,1/4+y,1/4+z 4 1/4+x,1/4-y,1/4+z 5 +x,1/2+y,1/2+z 6 -x,1/2-y,1/2+z 7 1/4-x,3/4+y,3/4+z 8 1/4+x,3/4-y,3/4+z 9 1/2+x,+y,1/2+z 10 1/2-x,-y,1/2+z 11 3/4-x,1/4+y,3/4+z 12 3/4+x,1/4-y,3/4+z 13 1/2+x,1/2+y,+z 14 1/2-x,1/2-y,+z 15 3/4-x,3/4+y,1/4+z 16 3/4+x,3/4-y,1/4+z _cell_length_a 43.2473 _cell_length_b 40.5713 _cell_length_c 6.9103 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.633823200 0.666779040 0.326154790 C2 C 0.607977930 0.545105070 -0.083549910 C3 C 0.569740960 0.731730030 0.037294270 C4 C 0.620316170 0.604614870 0.336916130 C5 C 0.614144210 0.575526610 0.232152770 C6 C 0.528956730 0.771462090 0.245030740 C7 C 0.610567650 0.691106400 0.035681560 C8 C 0.548290290 0.753532230 -0.071788670 C9 C 0.614448990 0.575628190 0.028483760 C10 C 0.569608790 0.731022090 0.240928310 C11 C 0.601592690 0.517780660 0.230716830 C12 C 0.621007130 0.605213040 -0.069572140 C13 C 0.665098030 0.677098100 0.243148120 C14 C 0.590055370 0.710255750 0.342877730 C15 C 0.634525670 0.667624050 -0.050236670 C16 C 0.627035130 0.633627000 0.032437110 C17 C 0.718193130 0.694394130 0.248947580 C18 C 0.626658020 0.633186920 0.236941030 C19 C 0.691005890 0.685369660 0.348325020 C20 C 0.610198770 0.690633260 0.240182500 C21 C 0.747435770 0.704432660 -0.061036320 C22 C 0.590595830 0.711391220 -0.063579300 C23 C 0.692052980 0.686375460 -0.058100880 C24 C 0.665497130 0.677562920 0.038646860 C25 C 0.718900010 0.694957050 0.045344990 C26 C 0.771354790 0.711713530 0.258119630 C27 C 0.527899220 0.773322330 0.049446960 C28 C 0.601520560 0.516194450 0.034938320 C29 C 0.773583600 0.712759780 0.062713400 N1 N 0.549058470 0.751064530 0.339801200 N2 N 0.607675630 0.546376870 0.328251690 N3 N 0.744647870 0.702854740 0.350362550 H1 H 0.633527290 0.666425070 0.483936430 H2 H 0.549003990 0.750518740 0.485505460 H3 H 0.620022830 0.604273340 0.494079180 H4 H 0.607468130 0.546361350 0.473985730 H5 H 0.621061220 0.604475480 -0.226378200 H6 H 0.589768790 0.709894900 0.500039920 H7 H 0.634818630 0.667977920 -0.207779890 H8 H 0.690702780 0.685016660 0.505486480 H9 H 0.590123340 0.712509360 -0.220280310 H10 H 0.693347510 0.687055860 -0.214706770 H11 H 0.744089830 0.702435320 0.496039850 H12 H 0.795040760 0.719871610 -0.005987620 H13 H 0.596619210 0.493195530 -0.038016240 H14 H 0.511728500 0.789704830 -0.021284430 H15 H 0.596853730 0.496566210 0.321143930 H16 H 0.513993760 0.785970100 0.337473370 H17 H 0.790527590 0.717812970 0.352405610 O1 O 0.548045340 0.754495920 -0.249322250 O2 O 0.748513820 0.705084610 -0.238496980 O3 O 0.608124510 0.544692010 -0.261161270 #END data_TH1_00422 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,+y,1/2-z 4 1/2-x,1/2-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,-y,1/2+z 8 1/2+x,1/2+y,1/2-z _cell_length_a 23.0178 _cell_length_b 10.9681 _cell_length_c 23.4301 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.624214420 0.103445080 0.043027620 C2 C 0.844792250 0.270268850 -0.047591860 C3 C 0.549510110 0.448435860 0.092327160 C4 C 0.699430450 0.104079340 -0.039182610 C5 C 0.753322770 0.146589360 -0.059737150 C6 C 0.437761050 0.514909610 0.058654040 C7 C 0.627549210 0.301219900 0.091753280 C8 C 0.526521980 0.568766980 0.110898470 C9 C 0.787882130 0.224861140 -0.026369020 C10 C 0.515876210 0.369299170 0.058496980 C11 C 0.825128670 0.151634420 -0.134259960 C12 C 0.767913170 0.260275520 0.027922920 C13 C 0.641531520 0.046614700 0.100070450 C14 C 0.538111200 0.255397410 0.041139230 C15 C 0.687265480 0.248055570 0.105540840 C16 C 0.715324850 0.218880080 0.048052750 C17 C 0.646359060 -0.107006270 0.172943220 C18 C 0.681044110 0.140306450 0.014112680 C19 C 0.626764150 -0.068211820 0.118895460 C20 C 0.593318480 0.222603090 0.057786930 C21 C 0.701415950 -0.069624540 0.264280290 C22 C 0.605775120 0.412352490 0.108656710 C23 C 0.694878830 0.087114940 0.186797450 C24 C 0.675790340 0.125134870 0.134059430 C25 C 0.680502140 -0.029714010 0.207212400 C26 C 0.650619840 -0.262126530 0.245364830 C27 C 0.467806860 0.595207910 0.091172890 C28 C 0.860436370 0.227001920 -0.104363470 C29 C 0.683556790 -0.192365160 0.280410760 N1 N 0.460521430 0.405061020 0.042491900 N2 N 0.773081540 0.111916870 -0.113154560 N3 N 0.632274520 -0.221923790 0.193148590 H1 H 0.597782580 0.042829490 0.016821120 H2 H 0.436531180 0.348292290 0.018285620 H3 H 0.673087990 0.043703570 -0.065273090 H4 H 0.748280950 0.055911150 -0.136958820 H5 H 0.795529780 0.320610700 0.052553840 H6 H 0.511798860 0.194990120 0.015035330 H7 H 0.713655420 0.308587400 0.131705590 H8 H 0.600432110 -0.128563920 0.092782830 H9 H 0.630560730 0.475330450 0.134703690 H10 H 0.721219130 0.144427370 0.214203210 H11 H 0.607838980 -0.277077010 0.168556770 H12 H 0.697386460 -0.226770620 0.321481910 H13 H 0.901360420 0.256839930 -0.122235110 H14 H 0.448599560 0.681420140 0.103255860 H15 H 0.836017760 0.118534530 -0.176482320 H16 H 0.394104910 0.532951580 0.043601650 H17 H 0.636932030 -0.353507590 0.256611900 O1 O 0.555175020 0.639057810 0.140387190 O2 O 0.731210990 -0.003566970 0.294803170 O3 O 0.875546090 0.338596330 -0.019152880 #END data_TH1_00423 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 11.5427 _cell_length_b 11.4362 _cell_length_c 19.7291 _cell_angle_alpha 90.0 _cell_angle_beta 81.9003 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.723261280 0.247671240 0.116501420 C2 C 0.832893240 -0.205200930 0.223496100 C3 C 0.639761890 0.143460900 -0.081116300 C4 C 0.692152940 0.095217120 0.214451070 C5 C 0.721053280 -0.015499490 0.238688050 C6 C 0.433468590 0.215371380 -0.126939510 C7 C 0.765568410 0.144308020 0.006890040 C8 C 0.616655870 0.104224190 -0.149812410 C9 C 0.801727980 -0.088274030 0.198475820 C10 C 0.559713550 0.215332800 -0.039818730 C11 C 0.696623450 -0.161259960 0.327417130 C12 C 0.853327500 -0.049040610 0.133583200 C13 C 0.843720930 0.304194830 0.099239240 C14 C 0.582529590 0.252031550 0.025236250 C15 C 0.872626560 0.114825500 0.041172000 C16 C 0.825222210 0.058989980 0.109843350 C17 C 0.990767910 0.452730090 0.099262250 C18 C 0.744077350 0.131217500 0.150742790 C19 C 0.875395230 0.413321580 0.119730630 C20 C 0.684454730 0.216483480 0.047847840 C21 C 1.194391700 0.422390190 0.036609330 C22 C 0.743156050 0.108578900 -0.056592080 C23 C 1.037490870 0.270669900 0.038385180 C24 C 0.924923180 0.232065110 0.058310800 C25 C 1.072484000 0.381769650 0.058508280 C26 C 1.136680080 0.602671510 0.099946790 C27 C 0.506720570 0.146302870 -0.169169750 C28 C 0.773446480 -0.235448400 0.291358840 C29 C 1.219466500 0.538845710 0.060799080 N1 N 0.458035900 0.249516010 -0.064090020 N2 N 0.670394550 -0.054356420 0.302521090 N3 N 1.025452440 0.562027840 0.118981500 H1 H 0.660643840 0.303357130 0.148078030 H2 H 0.400882530 0.300944570 -0.034455130 H3 H 0.629782920 0.150710400 0.245886340 H4 H 0.612687750 -0.002143130 0.331205640 H5 H 0.915077100 -0.107128720 0.103879310 H6 H 0.520183080 0.307498830 0.056706790 H7 H 0.935142110 0.059219450 0.009641090 H8 H 0.812999920 0.468770280 0.151179450 H9 H 0.802994170 0.053255850 -0.089617040 H10 H 1.102455760 0.218165560 0.007017710 H11 H 0.966837640 0.612656510 0.148141400 H12 H 1.306711190 0.573443990 0.046583110 H13 H 0.792364140 -0.319461860 0.312460680 H14 H 0.484804710 0.120771700 -0.218598450 H15 H 0.651635800 -0.182198340 0.377901270 H16 H 0.351436990 0.247477840 -0.140433920 H17 H 1.153677250 0.689330990 0.118394560 O1 O 0.685342110 0.041527210 -0.186576270 O2 O 1.266912730 0.361837240 0.001060350 O3 O 0.902999990 -0.269947540 0.189196660 #END data_TH1_00424 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 10.4847 _cell_length_b 13.6004 _cell_length_c 21.3463 _cell_angle_alpha 90.0 _cell_angle_beta 119.5627 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.254623410 0.861016880 0.857779240 C2 C -0.240182910 0.670529710 0.857849510 C3 C 0.238127640 0.720343440 0.672792800 C4 C 0.011848230 0.875310800 0.861233260 C5 C -0.106762650 0.826315100 0.861138440 C6 C 0.242090450 0.829461440 0.563225040 C7 C 0.241766840 0.715788750 0.786779100 C8 C 0.232180070 0.666968070 0.610607340 C9 C -0.115633430 0.723009040 0.857976170 C10 C 0.245620760 0.823659700 0.676671950 C11 C -0.332869860 0.833799010 0.864123910 C12 C -0.004319270 0.669074080 0.854893950 C13 C 0.386003120 0.811911860 0.921115880 C14 C 0.251237410 0.873507390 0.735900500 C15 C 0.240790570 0.670008840 0.851892740 C16 C 0.111522940 0.716769120 0.854978560 C17 C 0.615677110 0.802939320 1.031495920 C18 C 0.119114590 0.820546290 0.858176810 C19 C 0.502657920 0.859429120 0.976973690 C20 C 0.249279450 0.819566160 0.790013760 C21 C 0.728137100 0.639199740 1.086177060 C22 C 0.236298770 0.667261310 0.728931430 C23 C 0.488965940 0.653114780 0.971217140 C24 C 0.378562810 0.708129350 0.917953820 C25 C 0.609604600 0.699543470 1.028991000 C26 C 0.845812950 0.795661180 1.142076130 C27 C 0.234791180 0.730337830 0.556190530 C28 C -0.347985180 0.734734490 0.861174020 C29 C 0.846685990 0.696079770 1.142891470 N1 N 0.247398530 0.875699180 0.621342940 N2 N -0.216488120 0.879197190 0.864150160 N3 N 0.734541190 0.848425900 1.088413570 H1 H 0.260418200 0.941086850 0.860243470 H2 H 0.252765800 0.949620300 0.624230190 H3 H 0.017660280 0.955065480 0.863685010 H4 H -0.209922950 0.953109410 0.866405780 H5 H -0.014352680 0.589654700 0.852494550 H6 H 0.257009780 0.953262280 0.738377950 H7 H 0.234997770 0.590060290 0.849426370 H8 H 0.508401160 0.939186010 0.979409580 H9 H 0.230486740 0.587809470 0.724341670 H10 H 0.487547850 0.573416600 0.970848210 H11 H 0.738661420 0.922417120 1.090097070 H12 H 0.936337970 0.656429710 1.186109430 H13 H -0.441341840 0.701006510 0.861234750 H14 H 0.230712850 0.695935770 0.509554710 H15 H -0.411802290 0.882676760 0.866626930 H16 H 0.244136000 0.877727500 0.523366420 H17 H 0.932895500 0.839166810 1.183731300 O1 O 0.225576460 0.576928380 0.606225950 O2 O 0.724874670 0.548974870 1.084947290 O3 O -0.249915650 0.580514020 0.855095090 #END data_TH1_00425 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 +z,+x,+y 3 +y,+z,+x 4 -x,-y,-z 5 -z,-x,-y 6 -y,-z,-x _cell_length_a 31.6726 _cell_length_b 31.6726 _cell_length_c 31.6726 _cell_angle_alpha 119.4753 _cell_angle_beta 119.4753 _cell_angle_gamma 119.4753 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.338020220 0.413229730 0.001363570 C2 C -0.029629780 -0.102330190 -0.344035610 C3 C -0.022331070 0.182479690 -0.246181130 C4 C 0.370366900 0.369566190 0.044527340 C5 C 0.275652770 0.239506960 -0.044846250 C6 C 0.141190680 0.425176150 -0.012958050 C7 C 0.020996010 0.144800400 -0.273731460 C8 C -0.155390010 0.092921210 -0.341411680 C9 C 0.071858380 0.036243910 -0.248152840 C10 C 0.181827790 0.385173980 -0.042881920 C11 C 0.294250340 0.187532320 -0.016140090 C12 C -0.036510840 -0.035765730 -0.361440850 C13 C 0.269359910 0.339084430 -0.114312980 C14 C 0.306620890 0.468529470 0.045865530 C15 C -0.038833280 0.038163790 -0.374697710 C16 C 0.055681150 0.090953520 -0.274462720 C17 C 0.299813850 0.359501970 -0.164399370 C18 C 0.260429750 0.294753890 -0.070148530 C19 C 0.386781570 0.451085960 -0.036696310 C20 C 0.225762690 0.348568700 -0.069417650 C21 C 0.002752940 0.058510910 -0.504273170 C22 C -0.100578030 0.063701800 -0.360098180 C23 C -0.020008960 0.046170330 -0.443069080 C24 C 0.064615700 0.135308190 -0.318653170 C25 C 0.096113390 0.156705880 -0.368167100 C26 C 0.333674860 0.383306610 -0.211195080 C27 C -0.056201830 0.231542910 -0.207468120 C28 C 0.098936070 -0.009329720 -0.210692270 C29 C 0.138893940 0.189102390 -0.408391390 N1 N 0.258403510 0.501691150 0.068845580 N2 N 0.381908380 0.309943560 0.066269040 N3 N 0.413717290 0.467907710 -0.091110860 H1 H 0.495994540 0.570455950 0.159008070 H2 H 0.404527110 0.646688140 0.214284570 H3 H 0.527717420 0.526185680 0.201548980 H4 H 0.527711180 0.455437170 0.211715700 H5 H -0.193132430 -0.192973180 -0.517539070 H6 H 0.463984060 0.625131100 0.202885980 H7 H -0.196570620 -0.118824410 -0.532101740 H8 H 0.544129940 0.607693910 0.120336640 H9 H -0.258315950 -0.091767010 -0.516177290 H10 H -0.176342980 -0.109605910 -0.600592880 H11 H 0.559440150 0.612993870 0.054739460 H12 H 0.080004930 0.126527610 -0.499477360 H13 H 0.033926620 -0.102300010 -0.271491570 H14 H -0.144967020 0.175465390 -0.267778630 H15 H 0.392076520 0.259251180 0.085176500 H16 H 0.217466200 0.530358960 0.088802400 H17 H 0.437054410 0.482598080 -0.137353050 O1 O -0.333771900 -0.083485290 -0.518420720 O2 O -0.174583800 -0.118110040 -0.682367230 O3 O -0.207182750 -0.280026460 -0.521059440 #END data_TH1_00426 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,1/2+y,1/2-z 4 1/2-x,-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,1/2-y,1/2+z 8 1/2+x,+y,1/2-z _cell_length_a 22.2759 _cell_length_b 18.0152 _cell_length_c 13.5657 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.198663180 0.374865040 0.305402500 C2 C 0.089062270 0.632852190 0.123759820 C3 C 0.374623750 0.385582030 0.173375400 C4 C 0.139661380 0.497945100 0.324004090 C5 C 0.113556080 0.559895880 0.277129770 C6 C 0.478496640 0.378615700 0.287586850 C7 C 0.266361200 0.385297840 0.163506360 C8 C 0.433793410 0.389589470 0.122906880 C9 C 0.116430020 0.567766140 0.174011510 C10 C 0.370748430 0.378421220 0.276496140 C11 C 0.058932280 0.674714510 0.288629440 C12 C 0.145776020 0.512872330 0.118115230 C13 C 0.168887500 0.310430410 0.250919350 C14 C 0.314399240 0.374661350 0.323574930 C15 C 0.204601440 0.388109460 0.114696440 C16 C 0.171282460 0.452372700 0.163738600 C17 C 0.115771270 0.195255890 0.232650140 C18 C 0.168073460 0.445138140 0.267350310 C19 C 0.141163170 0.250216790 0.293784770 C20 C 0.263099260 0.378103930 0.267118100 C21 C 0.092041540 0.144107870 0.064143900 C22 C 0.321397820 0.388955890 0.117683140 C23 C 0.147286330 0.263894440 0.087746040 C24 C 0.172096500 0.317588610 0.147297840 C25 C 0.118656180 0.201713720 0.129360480 C26 C 0.062538090 0.079793200 0.216059650 C27 C 0.485362510 0.385500810 0.188805200 C28 C 0.060100140 0.685624740 0.189862340 C29 C 0.063759710 0.082633470 0.116308870 N1 N 0.423206130 0.375117710 0.331108230 N2 N 0.084659410 0.614015210 0.331946070 N3 N 0.087573070 0.133998280 0.273393290 H1 H 0.196176210 0.369314970 0.385346110 H2 H 0.420327720 0.369992560 0.404884210 H3 H 0.137196010 0.492396460 0.403632290 H4 H 0.082659670 0.608273090 0.405720230 H5 H 0.147221250 0.520558130 0.038897690 H6 H 0.311900200 0.369133200 0.403202890 H7 H 0.207088710 0.393654510 0.034874470 H8 H 0.138697250 0.244702860 0.373417180 H9 H 0.325905480 0.394467980 0.038456450 H10 H 0.148759040 0.267231770 0.007998070 H11 H 0.085561600 0.129490270 0.347317680 H12 H 0.043554470 0.038865930 0.072981780 H13 H 0.039335880 0.734227850 0.157803480 H14 H 0.529721970 0.388126830 0.156582690 H15 H 0.037626570 0.713293840 0.338895720 H16 H 0.516266290 0.375492410 0.337704720 H17 H 0.041737230 0.034579170 0.256104000 O1 O 0.438112470 0.395854990 0.033084960 O2 O 0.094108260 0.148718910 -0.026069620 O3 O 0.091108100 0.640729040 0.033944450 #END data_TH1_00427 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 33.1378 _cell_length_b 10.8628 _cell_length_c 50.8265 _cell_angle_alpha 90.0 _cell_angle_beta 19.0978 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.162281590 1.057732620 0.736493670 C2 C 0.118222550 1.233023350 0.871005190 C3 C 0.146398870 1.403866910 0.704813370 C4 C 0.244583290 1.060227200 0.733621100 C5 C 0.230810590 1.104837750 0.767991770 C6 C 0.322484870 1.466733130 0.558692400 C7 C 0.068246840 1.257977920 0.784714780 C8 C 0.135183800 1.524717680 0.698191000 C9 C 0.133682260 1.185387950 0.834251200 C10 C 0.243480200 1.322471640 0.639055270 C11 C 0.301870230 1.111738980 0.769010340 C12 C 0.050249040 1.220958070 0.865854500 C13 C 0.035472830 1.001511710 0.809398080 C14 C 0.253201510 1.208096770 0.646017320 C15 C -0.018024070 1.206532770 0.858932630 C16 C 0.063550800 1.177514430 0.832384390 C17 C -0.110303510 0.847288940 0.885837750 C18 C 0.161491140 1.096663840 0.765860400 C19 C 0.012835100 0.885250380 0.813685740 C20 C 0.166187140 1.177085240 0.718216590 C21 C -0.338980260 0.887831190 1.028951390 C22 C 0.058902730 1.369568990 0.777810290 C23 C -0.182664920 1.045098230 0.946320640 C24 C -0.062539720 1.082308040 0.875947390 C25 C -0.208750750 0.926844260 0.952551430 C26 C -0.254673010 0.691528400 0.961285250 C27 C 0.231485450 1.549162710 0.619547340 C28 C 0.210594380 1.189350270 0.832720360 C29 C -0.353494450 0.763446010 1.027599670 N1 N 0.329448810 1.356479990 0.567294570 N2 N 0.312791140 1.070017560 0.737008630 N3 N -0.136256700 0.730972920 0.892143760 H1 H 0.237868450 0.995360740 0.685165440 H2 H 0.398835990 1.298096470 0.520321070 H3 H 0.319862650 0.998101670 0.682492400 H4 H 0.382224420 1.012379740 0.689593660 H5 H -0.023508920 1.283073390 0.916870740 H6 H 0.328476200 1.145940360 0.594906530 H7 H -0.093490570 1.268818230 0.910179160 H8 H 0.088146700 0.823148910 0.762546080 H9 H -0.014716490 1.434266530 0.827295490 H10 H -0.260490110 1.104143660 0.998741500 H11 H -0.065671910 0.674200990 0.844333000 H12 H -0.446072720 0.729589310 1.081404010 H13 H 0.204429180 1.220738420 0.856670070 H14 H 0.228503980 1.635639540 0.610857500 H15 H 0.371299210 1.078302090 0.739791390 H16 H 0.394805500 1.483271980 0.499864210 H17 H -0.263634450 0.598901950 0.959150250 O1 O 0.051236580 1.596966450 0.754824570 O2 O -0.426086710 0.955856230 1.087776730 O3 O 0.034170310 1.303353720 0.928775940 #END data_TH1_00428 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 3/4-y,1/4+x,1/4+z 3 -x,1/2-y,+z 4 1/4+y,1/4-x,1/4+z 5 1/2+x,1/2+y,1/2+z 6 1/4-y,3/4+x,3/4+z 7 1/2-x,-y,1/2+z 8 3/4+y,3/4-x,3/4+z 9 -x,-y,-z 10 1/4+y,3/4-x,3/4-z 11 +x,1/2+y,-z 12 3/4-y,3/4+x,3/4-z 13 1/2-x,1/2-y,1/2-z 14 3/4+y,1/4-x,1/4-z 15 1/2+x,+y,1/2-z 16 1/4-y,1/4+x,1/4-z _cell_length_a 46.3889 _cell_length_b 46.3889 _cell_length_c 6.909 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.403378560 0.497846850 0.450112250 C2 C 0.505114200 0.542382180 0.835584780 C3 C 0.337515840 0.545067370 0.756323220 C4 C 0.454087790 0.520952470 0.427099570 C5 C 0.478448270 0.531590830 0.526065960 C6 C 0.294816160 0.575532790 0.559489170 C7 C 0.379851520 0.514788420 0.746947430 C8 C 0.315485420 0.560859040 0.871220510 C9 C 0.479539500 0.531224640 0.729635390 C10 C 0.336976060 0.545380780 0.552650930 C11 C 0.525615570 0.553054410 0.516115810 C12 C 0.455942220 0.520077610 0.833467250 C13 C 0.400758590 0.467452190 0.533370410 C14 C 0.357973310 0.530324960 0.445161530 C15 C 0.404857800 0.496929110 0.826449490 C16 C 0.432148070 0.509686530 0.737120470 C17 C 0.395693050 0.415940380 0.528025050 C18 C 0.431328880 0.510177700 0.532649750 C19 C 0.397866960 0.442381210 0.428431340 C20 C 0.379062220 0.515277800 0.542472240 C21 C 0.394189470 0.387373230 0.838208950 C22 C 0.359339490 0.529494650 0.851619950 C23 C 0.399437420 0.441110380 0.834801020 C24 C 0.401560630 0.466936640 0.737842360 C25 C 0.396462790 0.415126900 0.731600960 C26 C 0.390601160 0.364364840 0.519309730 C27 C 0.294105150 0.576109900 0.755428810 C28 C 0.528039860 0.553327460 0.711466550 C29 C 0.391192120 0.362079740 0.714703730 N1 N 0.315473480 0.560725800 0.459273300 N2 N 0.501700070 0.542580060 0.424276180 N3 N 0.392760970 0.390335620 0.426852970 H1 H 0.402757980 0.498232820 0.292353460 H2 H 0.315128260 0.560920180 0.313531010 H3 H 0.453460440 0.521333730 0.269961530 H4 H 0.500872230 0.542822520 0.278624780 H5 H 0.457447970 0.520101850 0.990036000 H6 H 0.357363760 0.530703380 0.288019890 H7 H 0.405476600 0.496545920 0.983970120 H8 H 0.397247640 0.442773390 0.271293080 H9 H 0.359157840 0.529678990 1.008505350 H10 H 0.399955900 0.439755730 0.991393370 H11 H 0.392214850 0.390968310 0.281194400 H12 H 0.389431880 0.341216860 0.783578110 H13 H 0.547242340 0.561761780 0.779843940 H14 H 0.277479610 0.588027720 0.830538000 H15 H 0.542419020 0.561087740 0.421559250 H16 H 0.279120110 0.586727460 0.471040100 H17 H 0.388389310 0.345820800 0.425203470 O1 O 0.315592790 0.560854990 1.048881870 O2 O 0.394807310 0.386214160 1.015652560 O3 O 0.506473630 0.542258580 1.013011000 #END data_TH1_00429 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,-y,1/2-z 3 -x,1/2+y,1/2-z 4 1/2-x,1/2-y,+z 5 -x,-y,-z 6 1/2-x,+y,1/2+z 7 +x,1/2-y,1/2+z 8 1/2+x,1/2+y,-z _cell_length_a 36.1514 _cell_length_b 6.9129 _cell_length_c 35.4669 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.516327540 0.945472990 0.874632420 C2 C 0.656846560 1.350031850 0.876890070 C3 C 0.463701580 1.238728070 0.781631270 C4 C 0.587921060 0.932179520 0.875190150 C5 C 0.621521430 1.035709750 0.875745300 C6 C 0.431456370 1.033874330 0.722448410 C7 C 0.496642720 1.237500100 0.840880280 C8 C 0.446035440 1.349279790 0.750497520 C9 C 0.621587540 1.239293120 0.876298950 C10 C 0.464249050 1.035147660 0.781444080 C11 C 0.688042500 1.034788980 0.876270380 C12 C 0.587598430 1.338513110 0.876287700 C13 C 0.496446250 1.028175480 0.909052100 C14 C 0.481074180 0.931798120 0.811118570 C15 C 0.515693600 1.321733120 0.875645350 C16 C 0.554777620 1.237708320 0.875744750 C17 C 0.462748060 1.021909210 0.967387550 C18 C 0.555100000 1.033276530 0.875194720 C19 C 0.480054910 0.922804800 0.937451610 C20 C 0.496998910 1.033069570 0.840348840 C21 C 0.444032010 1.331531890 0.999716960 C22 C 0.480207140 1.338128750 0.811894280 C23 C 0.479187960 1.329086300 0.938862620 C24 C 0.496090730 1.232605230 0.909621590 C25 C 0.462198450 1.225437850 0.968294860 C26 C 0.429001460 1.012271230 1.025792060 C27 C 0.429973030 1.229489080 0.720908910 C28 C 0.690045480 1.230416460 0.876818940 C29 C 0.427489150 1.207592820 1.028366170 N1 N 0.447984500 0.937725960 0.751623390 N2 N 0.655013240 0.938463820 0.875748740 N3 N 0.446002650 0.920294600 0.996389130 H1 H 0.516593410 0.787746430 0.874206050 H2 H 0.448407860 0.792057310 0.751547460 H3 H 0.588173430 0.775071840 0.874764150 H4 H 0.654900590 0.792793410 0.875349880 H5 H 0.588589930 1.495220040 0.876717520 H6 H 0.481345730 0.774690210 0.810705750 H7 H 0.515428360 1.479221390 0.876068020 H8 H 0.480322510 0.765698410 0.937017090 H9 H 0.479320390 1.494828540 0.811204530 H10 H 0.478285710 1.485628810 0.940384730 H11 H 0.446428660 0.774670700 0.995682410 H12 H 0.413829040 1.276081830 1.051985060 H13 H 0.716605210 1.302400550 0.877221810 H14 H 0.416698590 1.301329950 0.697440350 H15 H 0.712399370 0.943536210 0.876213730 H16 H 0.419680540 0.942492750 0.700736280 H17 H 0.416873900 0.917847550 1.046796880 O1 O 0.445280520 1.526791120 0.750141210 O2 O 0.443248010 1.508924510 1.001012470 O3 O 0.657484910 1.527548310 0.877365390 #END data_TH1_00430 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,1/2+z 3 1/2-x,1/2+y,1/2+z 4 1/2+x,1/2-y,+z _cell_length_a 18.8804 _cell_length_b 24.638 _cell_length_c 6.9108 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.329487000 0.874043070 0.753811900 C2 C 0.119364570 0.999452120 0.335725660 C3 C 0.519607770 0.933014730 0.478762100 C4 C 0.220606990 0.937957540 0.760245620 C5 C 0.170423300 0.967947720 0.653480220 C6 C 0.634241630 0.970499250 0.694991540 C7 C 0.401491500 0.895469360 0.468490830 C8 C 0.583469000 0.952749430 0.374312440 C9 C 0.172011450 0.967984990 0.449859990 C10 C 0.516670460 0.933115010 0.682269440 C11 C 0.069380210 1.027360030 0.648028970 C12 C 0.224471690 0.937630340 0.353882600 C13 C 0.320727970 0.817280630 0.668142480 C14 C 0.455845150 0.914299560 0.779804640 C15 C 0.333575630 0.873441550 0.377556720 C16 C 0.273495580 0.908337700 0.457847700 C17 C 0.304213500 0.720639530 0.669346280 C18 C 0.271307030 0.908644270 0.662278840 C19 C 0.311497650 0.769940720 0.771023280 C20 C 0.399230500 0.895785320 0.672914890 C21 C 0.298701000 0.667976770 0.356995230 C22 C 0.460903120 0.913846560 0.373541620 C23 C 0.315821810 0.768766490 0.364719530 C24 C 0.322944030 0.816922080 0.463713780 C25 C 0.306322480 0.719719720 0.465789070 C26 C 0.287653900 0.623866310 0.673915820 C27 C 0.640493320 0.971491130 0.499780820 C28 C 0.067959230 1.029126740 0.452180140 C29 C 0.289199040 0.620161430 0.478419100 N1 N 0.574523430 0.952004370 0.785426010 N2 N 0.118745370 0.997868480 0.747532200 N3 N 0.294865880 0.672307910 0.768420250 H1 H 0.327774920 0.874297350 0.911536610 H2 H 0.572306990 0.952038780 0.931031160 H3 H 0.218921880 0.938201050 0.917352850 H4 H 0.117710750 0.997785940 0.893235540 H5 H 0.224269930 0.938503440 0.197057750 H6 H 0.454115890 0.914545410 0.936908390 H7 H 0.335288350 0.873191360 0.220070690 H8 H 0.309799420 0.770207650 0.928128980 H9 H 0.464828790 0.914296140 0.217060080 H10 H 0.317216680 0.766690710 0.208083830 H11 H 0.293373840 0.673060920 0.914069640 H12 H 0.283349180 0.581230010 0.407898590 H13 H 0.028219930 1.052844230 0.377641540 H14 H 0.688436640 0.986371020 0.432532970 H15 H 0.031631110 1.049125910 0.736962500 H16 H 0.676030080 0.984251250 0.790537550 H17 H 0.280644880 0.588799930 0.766494460 O1 O 0.587048720 0.953001390 0.196964580 O2 O 0.300417130 0.666327020 0.179535180 O3 O 0.119881290 1.000016940 0.158123160 #END data_TH1_00431 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 34.8993 _cell_length_b 19.6846 _cell_length_c 10.3366 _cell_angle_alpha 90.0 _cell_angle_beta 93.3779 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.200852130 1.133052600 0.134910880 C2 C 0.200652850 1.191012510 0.684970910 C3 C 0.106589940 0.991287280 0.097474400 C4 C 0.200408860 1.221451160 0.320397540 C5 C 0.200368700 1.233487570 0.454859220 C6 C 0.047053160 1.007586290 -0.091839450 C7 C 0.166429600 1.031109170 0.199795300 C8 C 0.075019980 0.940449530 0.090150220 C9 C 0.200688760 1.178944760 0.542964860 C10 C 0.106634090 1.046559140 0.011100000 C11 C 0.199950210 1.312555980 0.632135010 C12 C 0.201046590 1.112050130 0.495033130 C13 C 0.236075160 1.087574110 0.126186990 C14 C 0.136722110 1.094456550 0.018917480 C15 C 0.201444010 1.031351340 0.295725920 C16 C 0.201084740 1.100206200 0.363830360 C17 C 0.295946680 1.049783380 0.048248900 C18 C 0.200763790 1.155436970 0.276396670 C19 C 0.265344180 1.096647470 0.044158940 C20 C 0.166127100 1.086379800 0.112457030 C21 C 0.328754910 0.944782030 0.139961110 C22 C 0.137040050 0.984408750 0.192017690 C23 C 0.266308830 0.986617920 0.217398310 C24 C 0.236416400 1.032304780 0.213536290 C25 C 0.296635630 0.994528490 0.134776720 C26 C 0.355893190 1.012840510 -0.031254950 C27 C 0.045274280 0.953329460 -0.011832940 C28 C 0.200246780 1.262442750 0.721977980 C29 C 0.358302390 0.958660090 0.049584510 N1 N 0.076628410 1.053195700 -0.081835170 N2 N 0.200007720 1.299263250 0.502313010 N3 N 0.325829150 1.057434080 -0.032952690 H1 H 0.200602230 1.175685430 0.067497830 H2 H 0.076718600 1.092782510 -0.143539950 H3 H 0.200158810 1.263901970 0.253215450 H4 H 0.199776880 1.338212930 0.439095560 H5 H 0.201283180 1.071180680 0.565363190 H6 H 0.136485200 1.136930250 -0.048210180 H7 H 0.201690400 0.988783150 0.363036940 H8 H 0.265085210 1.139115910 -0.022984110 H9 H 0.136163960 0.941307060 0.257049580 H10 H 0.267684660 0.943557310 0.282878460 H11 H 0.325277160 1.097007100 -0.094790050 H12 H 0.382458810 0.924282230 0.048613220 H13 H 0.200190180 1.274600340 0.824006900 H14 H 0.021490000 0.918141880 -0.022197060 H15 H 0.199651930 1.365899610 0.657777480 H16 H 0.025229770 1.017983880 -0.168146260 H17 H 0.377560810 1.023970810 -0.099046350 O1 O 0.074456620 0.891922490 0.164592400 O2 O 0.329873510 0.896265280 0.214690820 O3 O 0.200916010 1.144141380 0.763343440 #END data_TH1_00432 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -y,+x,1/2+z 3 -x,-y,+z 4 +y,-x,1/2+z _cell_length_a 20.5876 _cell_length_b 20.5876 _cell_length_c 6.9106 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.724076540 0.793172360 0.206579960 C2 C 0.482245090 0.736922340 0.603006760 C3 C 0.851142730 0.658905600 0.500470560 C4 C 0.601822530 0.764102570 0.189070960 C5 C 0.543968330 0.750659920 0.290658820 C6 C 0.931155210 0.573976240 0.295847700 C7 C 0.770586660 0.744198810 0.498919750 C8 C 0.893723110 0.613945170 0.611241050 C9 C 0.542965550 0.751019790 0.494305510 C10 C 0.850948450 0.658901290 0.296800650 C11 C 0.430336100 0.723631030 0.285824300 C12 C 0.600599230 0.764999020 0.595557500 C13 C 0.743533420 0.858871700 0.291420140 C14 C 0.810379440 0.701754530 0.193243850 C15 C 0.723516670 0.794137420 0.583001440 C16 C 0.657110410 0.778127800 0.496650060 C17 C 0.776990550 0.970609350 0.288739600 C18 C 0.657452050 0.777613230 0.292131920 C19 C 0.760130330 0.913533850 0.187768120 C20 C 0.770863020 0.743701170 0.294401370 C21 C 0.794583380 1.031722970 0.600431920 C22 C 0.810216880 0.702341040 0.599750800 C23 C 0.759706200 0.915183160 0.594243300 C24 C 0.743240250 0.859432720 0.495938720 C25 C 0.776892160 0.971819270 0.492377560 C26 C 0.810512750 1.082491770 0.282691240 C27 C 0.933682000 0.571505850 0.491557880 C28 C 0.426058930 0.723190740 0.481398530 C29 C 0.811396180 1.086915500 0.478222550 N1 N 0.891274810 0.616099410 0.199497780 N2 N 0.487179330 0.736871060 0.191410510 N3 N 0.793931030 1.026417260 0.188882020 H1 H 0.724311730 0.792764810 0.048785710 H2 H 0.891057980 0.616180130 0.053764820 H3 H 0.602078570 0.763699700 0.031896520 H4 H 0.488009350 0.736636440 0.045698610 H5 H 0.598222120 0.764887480 0.752257730 H6 H 0.810597330 0.701365640 0.036068460 H7 H 0.723282710 0.794539120 0.740557210 H8 H 0.760363900 0.913110310 0.030593880 H9 H 0.811503180 0.701144750 0.756524120 H10 H 0.760108730 0.917693770 0.750920800 H11 H 0.793969250 1.025441570 0.043176390 H12 H 0.824739240 1.131974890 0.548182470 H13 H 0.380374350 0.712530800 0.551843770 H14 H 0.965744330 0.537627420 0.563558240 H15 H 0.389127500 0.713558430 0.193108430 H16 H 0.960470000 0.542838950 0.204543490 H17 H 0.822848940 1.122966320 0.189534760 O1 O 0.894579660 0.613196300 0.788832600 O2 O 0.794809770 1.033749720 0.777951650 O3 O 0.480383660 0.736980020 0.780543910 #END data_TH1_00433 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,-y,1/2-z 3 -x,1/2+y,1/2-z 4 1/2-x,1/2-y,+z 5 -x,-y,-z 6 1/2-x,+y,1/2+z 7 +x,1/2-y,1/2+z 8 1/2+x,1/2+y,-z _cell_length_a 11.069 _cell_length_b 24.0108 _cell_length_c 21.6347 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.019918380 0.813071800 0.288437040 C2 C -0.474700760 0.868474640 0.224906440 C3 C -0.042188900 0.713646080 0.451446120 C4 C -0.150568840 0.817019140 0.206565140 C5 C -0.271366980 0.831014450 0.192907990 C6 C 0.061602220 0.608583370 0.465050390 C7 C -0.070577850 0.796801850 0.390322710 C8 C -0.067489410 0.681682570 0.508876660 C9 C -0.347162690 0.853552320 0.238765680 C10 C 0.032420060 0.691650030 0.404762660 C11 C -0.434043030 0.835914180 0.119425740 C12 C -0.300739530 0.861963120 0.298595210 C13 C 0.068127270 0.867792050 0.314692550 C14 C 0.055811200 0.722330690 0.350496340 C15 C -0.118317120 0.854663200 0.374025320 C16 C -0.182865540 0.848326150 0.312009140 C17 C 0.204591460 0.944870930 0.325991830 C18 C -0.107704190 0.825727490 0.265530910 C19 C 0.172785560 0.894373260 0.296977820 C20 C 0.004516330 0.774230970 0.343799900 C21 C 0.163252510 1.021073750 0.403290200 C22 C -0.093303460 0.766798430 0.443257640 C23 C 0.024247760 0.939706050 0.389463360 C24 C -0.006934790 0.890415000 0.361198600 C25 C 0.130640440 0.967847800 0.372366080 C26 C 0.342496080 1.021680660 0.336551020 C27 C -0.009247000 0.627301710 0.511674390 C28 C -0.511628580 0.857718660 0.161354520 C29 C 0.275445530 1.046001230 0.381427680 N1 N 0.082591360 0.639330820 0.412951010 N2 N -0.317312980 0.822772140 0.134075430 N3 N 0.309245030 0.972655910 0.309266930 H1 H 0.077864220 0.795634480 0.252559400 H2 H 0.135949910 0.623673420 0.379488550 H3 H -0.092820910 0.799647650 0.170842480 H4 H -0.262920530 0.806637660 0.101335660 H5 H -0.361391210 0.879376990 0.332859360 H6 H 0.113523670 0.704978470 0.314747090 H7 H -0.176178670 0.872069990 0.409849800 H8 H 0.230488090 0.876991200 0.261242290 H9 H -0.150321140 0.782556960 0.480049010 H10 H -0.030727720 0.958476910 0.425315210 H11 H 0.362025550 0.956139320 0.276074320 H12 H 0.304180690 1.084804820 0.402125090 H13 H -0.603462420 0.867678350 0.148340110 H14 H -0.024125180 0.601981120 0.552313120 H15 H -0.459832740 0.827642940 0.072009290 H16 H 0.105614900 0.568307250 0.466302670 H17 H 0.426079160 1.039576640 0.319714630 O1 O -0.132319300 0.700132370 0.550103270 O2 O 0.099991200 1.041771890 0.443834100 O3 O -0.542225240 0.888153890 0.264257860 #END data_TH1_00434 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 3/4-y,1/4+x,1/4+z 3 -x,1/2-y,+z 4 1/4+y,1/4-x,1/4+z 5 1/2+x,1/2+y,1/2+z 6 1/4-y,3/4+x,3/4+z 7 1/2-x,-y,1/2+z 8 3/4+y,3/4-x,3/4+z 9 -x,-y,-z 10 1/4+y,3/4-x,3/4-z 11 +x,1/2+y,-z 12 3/4-y,3/4+x,3/4-z 13 1/2-x,1/2-y,1/2-z 14 3/4+y,1/4-x,1/4-z 15 1/2+x,+y,1/2-z 16 1/4-y,1/4+x,1/4-z _cell_length_a 41.1256 _cell_length_b 41.1256 _cell_length_c 6.9121 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.638025690 0.358887260 -0.050949190 C2 C 0.603499540 0.239653080 -0.449065990 C3 C 0.572259540 0.425563290 -0.332031970 C4 C 0.621116390 0.298288240 -0.034366870 C5 C 0.612837000 0.269773500 -0.136356410 C6 C 0.532196540 0.466957690 -0.119526810 C7 C 0.613308820 0.383573110 -0.338513630 C8 C 0.550188910 0.447924910 -0.438506230 C9 C 0.612191730 0.269577550 -0.339943480 C10 C 0.573058800 0.425153400 -0.128476200 C11 C 0.597070370 0.213465860 -0.132376410 C12 C 0.619933020 0.298282870 -0.440728080 C13 C 0.670932750 0.367444190 -0.139940540 C14 C 0.594087360 0.403850780 -0.029012810 C15 C 0.637008750 0.359166200 -0.427250190 C16 C 0.628018010 0.326136190 -0.341427960 C17 C 0.727487590 0.381954640 -0.144390320 C18 C 0.628576170 0.326003190 -0.136975060 C19 C 0.699008660 0.374500410 -0.039826200 C20 C 0.613874140 0.383407100 -0.134063280 C21 C 0.757167300 0.390018730 -0.459831020 C22 C 0.592770090 0.404382170 -0.435346450 C23 C 0.698217770 0.374879800 -0.446210060 C24 C 0.670398790 0.367600520 -0.344396010 C25 C 0.727285490 0.382194160 -0.348007020 C26 C 0.784129440 0.396489590 -0.145482790 C27 C 0.530237840 0.468571240 -0.314894220 C28 C 0.595991490 0.211635610 -0.327918400 C29 C 0.785586120 0.397143890 -0.341201770 N1 N 0.552845270 0.446025090 -0.027197700 N2 N 0.605199870 0.241489970 -0.037567360 N3 N 0.756128320 0.389165770 -0.048141450 H1 H 0.638450500 0.358770660 0.106794790 H2 H 0.553457520 0.445691210 0.118445740 H3 H 0.621541490 0.298182900 0.122757800 H4 H 0.605675260 0.241686000 0.108103000 H5 H 0.619210180 0.297336750 -0.597393980 H6 H 0.594518690 0.403726090 0.128110900 H7 H 0.636581990 0.359283180 -0.584755360 H8 H 0.699422980 0.374384250 0.117299200 H9 H 0.591577700 0.405290120 -0.591918850 H10 H 0.698861780 0.375271880 -0.602971860 H11 H 0.756217280 0.388980470 0.097556010 H12 H 0.808108600 0.403030020 -0.414002450 H13 H 0.589469830 0.189104830 -0.398682920 H14 H 0.513652150 0.485392120 -0.383664020 H15 H 0.591576950 0.192911630 -0.040000200 H16 H 0.517572410 0.482099010 -0.025342010 H17 H 0.804984050 0.401712680 -0.054953460 O1 O 0.549129340 0.448641000 -0.615927940 O2 O 0.757483430 0.390364340 -0.637393730 O3 O 0.602789240 0.238993560 -0.626557060 #END data_TH1_00435 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,+y,1/2-z 4 1/2-x,1/2-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,-y,1/2+z 8 1/2+x,1/2+y,1/2-z _cell_length_a 6.9119 _cell_length_b 31.0708 _cell_length_c 40.6519 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.737964560 0.873524940 0.443387840 C2 C 0.332650500 0.809128130 0.328580870 C3 C 0.455160320 0.799228550 0.519044600 C4 C 0.750920240 0.841040080 0.384756900 C5 C 0.647208330 0.825628530 0.357310010 C6 C 0.666627480 0.753059770 0.565562760 C7 C 0.449747890 0.846032500 0.471613420 C8 C 0.348108430 0.774325750 0.544431090 C9 C 0.443580660 0.825300540 0.357382340 C10 C 0.658742370 0.799656350 0.518344510 C11 C 0.647815450 0.795403200 0.302848600 C12 C 0.344500850 0.840587910 0.385274770 C13 C 0.651561400 0.918408940 0.447800550 C14 C 0.758756360 0.823389260 0.494161660 C15 C 0.361626630 0.873257770 0.444142050 C16 C 0.445483230 0.855639810 0.412085620 C17 C 0.651543590 0.995111820 0.455052710 C18 C 0.649957340 0.855795490 0.411693700 C19 C 0.753864280 0.956184660 0.451159740 C20 C 0.654218570 0.846192020 0.471187480 C21 C 0.338464330 1.036290220 0.459594500 C22 C 0.352377380 0.822852010 0.495235360 C23 C 0.347464610 0.956312790 0.452012940 C24 C 0.447087330 0.918288960 0.448212730 C25 C 0.447934160 0.995439270 0.455504690 C26 C 0.654889810 1.071923970 0.462315140 C27 C 0.471203860 0.751291260 0.567612920 C28 C 0.452136130 0.794207950 0.301329880 C29 C 0.459307220 1.074477520 0.462961650 N1 N 0.759496930 0.776376010 0.541806750 N2 N 0.744317020 0.810554560 0.329829130 N3 N 0.750025870 1.033665640 0.458497840 H1 H 0.895723920 0.873635010 0.443072180 H2 H 0.905160250 0.776728250 0.541259890 H3 H 0.908060810 0.841154160 0.384453070 H4 H 0.890019650 0.810816650 0.329831630 H5 H 0.187755820 0.839904040 0.384561680 H6 H 0.915895590 0.823508270 0.493837610 H7 H 0.204105950 0.873144520 0.444458120 H8 H 0.911004420 0.956282740 0.450846460 H9 H 0.195769800 0.821864900 0.496443150 H10 H 0.190771180 0.957649620 0.452465940 H11 H 0.895713780 1.033355940 0.458167670 H12 H 0.388279830 1.105234600 0.466022320 H13 H 0.380011560 0.782030550 0.279631280 H14 H 0.402000040 0.732549540 0.586696760 H15 H 0.738973230 0.784467190 0.282851590 H16 H 0.760433740 0.736167080 0.582559360 H17 H 0.747043140 1.099936590 0.464777310 O1 O 0.170653850 0.773537140 0.545448210 O2 O 0.160947000 1.037245210 0.460062190 O3 O 0.155094030 0.808565640 0.328172700 #END data_TH1_00436 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,1/2+z 3 1/2-x,1/2+y,1/2+z 4 1/2+x,1/2-y,+z _cell_length_a 20.2977 _cell_length_b 12.2459 _cell_length_c 13.367 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.837983670 0.291218890 0.680958410 C2 C 0.591536000 0.175802590 0.873343350 C3 C 0.971617760 0.088469740 0.849693490 C4 C 0.716820320 0.227009370 0.665798410 C5 C 0.657756100 0.199570480 0.715305450 C6 C 1.061834790 -0.048426800 0.754868560 C7 C 0.884021020 0.221365940 0.838060610 C8 C 1.016206220 0.020853500 0.912575780 C9 C 0.653559510 0.204536290 0.820310670 C10 C 0.974579060 0.083951010 0.744574660 C11 C 0.544960920 0.140125860 0.707118770 C12 C 0.709217340 0.237316030 0.875432260 C13 C 0.851548470 0.405563300 0.721741510 C14 C 0.932064910 0.148444710 0.685684100 C15 C 0.831512250 0.301060140 0.875115860 C16 C 0.766905590 0.264122000 0.827240840 C17 C 0.877266900 0.596840670 0.715280420 C18 C 0.770458800 0.258796040 0.721752620 C19 C 0.865948530 0.496909880 0.665781620 C20 C 0.887507030 0.216060250 0.732566890 C21 C 0.885765020 0.708270120 0.873309560 C22 C 0.925556190 0.158363800 0.895418190 C23 C 0.859098570 0.508576430 0.875413020 C24 C 0.848040840 0.410973080 0.827230120 C25 C 0.873922550 0.603342300 0.820285120 C26 C 0.903092790 0.788294450 0.707076170 C27 C 1.061534310 -0.047940870 0.856193670 C28 C 0.537638590 0.143168270 0.807795470 C29 C 0.900632350 0.800123110 0.807752550 N1 N 1.019958000 0.015087790 0.699789870 N2 N 0.602906990 0.167258300 0.661260900 N3 N 0.891871960 0.690232900 0.661226660 H1 H 0.840697200 0.287088500 0.599568700 H2 H 1.021992180 0.011985240 0.624563100 H3 H 0.719544950 0.222903060 0.584729620 H4 H 0.606021760 0.163757440 0.586134160 H5 H 0.704393920 0.240287730 0.956150730 H6 H 0.934750000 0.144357110 0.604611390 H7 H 0.828804100 0.305175620 0.956382970 H8 H 0.868651970 0.492766160 0.584712780 H9 H 0.924512900 0.159972910 0.976485190 H10 H 0.856893750 0.516284430 0.956131370 H11 H 0.894240370 0.685392690 0.586099470 H12 H 0.909751840 0.878804580 0.841798810 H13 H 0.491153310 0.121210510 0.841847840 H14 H 1.095287300 -0.099146290 0.897657310 H15 H 0.505485700 0.116110800 0.657225100 H16 H 1.095143070 -0.098977830 0.711698350 H17 H 0.914057180 0.855576280 0.657176540 O1 O 1.014373310 0.023617710 1.004328990 O2 O 0.883094300 0.715604930 0.964803750 O3 O 0.586898420 0.179580670 0.964837780 #END data_TH1_00437 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 1/2-x,1/2+y,-z 4 -x,-y,+z _cell_length_a 27.8337 _cell_length_b 14.8019 _cell_length_c 6.9103 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.648119140 0.249557530 0.428131800 C2 C 0.555420490 -0.049059460 0.033426540 C3 C 0.578807310 0.473285070 0.141594070 C4 C 0.601655150 0.098204770 0.446521070 C5 C 0.579462380 0.026779830 0.345345010 C6 C 0.536405930 0.613164650 0.350827250 C7 C 0.622152610 0.331926370 0.138493210 C8 C 0.555556170 0.548280250 0.033287130 C9 C 0.578712920 0.025902390 0.141695940 C10 C 0.579554800 0.472425630 0.345242950 C11 C 0.536224180 -0.113861500 0.350999360 C12 C 0.600450560 0.097419300 0.040024460 C13 C 0.698464480 0.249529710 0.340100030 C14 C 0.601711670 0.400972210 0.446451930 C15 C 0.647220780 0.249539760 0.051696920 C16 C 0.622125590 0.167187850 0.138529760 C17 C 0.784737890 0.249535430 0.337339570 C18 C 0.622628570 0.167243500 0.343054870 C19 C 0.741116070 0.249535860 0.441081170 C20 C 0.622653730 0.331888290 0.343017390 C21 C 0.830556930 0.249523710 0.022699320 C22 C 0.600512440 0.401723800 0.039955420 C23 C 0.740614440 0.249514950 0.034561960 C24 C 0.698004690 0.249520120 0.135572390 C25 C 0.784782600 0.249523960 0.133660870 C26 C 0.871140780 0.249560170 0.337939640 C27 C 0.534430940 0.618095470 0.155272250 C28 C 0.534244550 -0.118806610 0.155446610 C29 C 0.873702260 0.249551130 0.142210390 N1 N 0.558163670 0.542941260 0.444869850 N2 N 0.558031030 -0.043681610 0.445007430 N3 N 0.828259390 0.249553610 0.434470860 H1 H 0.648493720 0.249566840 0.585931800 H2 H 0.558741370 0.542189220 0.590583210 H3 H 0.602035040 0.098241800 0.603701180 H4 H 0.558607360 -0.042912970 0.590720440 H5 H 0.599258060 0.094759810 -0.116665700 H6 H 0.602093390 0.400952870 0.603632120 H7 H 0.646843240 0.249533740 -0.105864330 H8 H 0.741476550 0.249551230 0.598262040 H9 H 0.599328320 0.404378430 -0.116736260 H10 H 0.741869510 0.249513270 -0.122223770 H11 H 0.828142660 0.249562820 0.580211010 H12 H 0.908185170 0.249565150 0.070062710 H13 H 0.516726180 -0.175218290 0.085327830 H14 H 0.516950600 0.674541450 0.085126960 H15 H 0.520705800 -0.165026000 0.444016980 H16 H 0.520919600 0.664373530 0.443819980 H17 H 0.902795880 0.249578870 0.429117060 O1 O 0.554516930 0.550245400 -0.144245130 O2 O 0.831350810 0.249541950 -0.154903160 O3 O 0.554376290 -0.051037670 -0.144104510 #END data_TH1_00438 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,+z 3 1/4-x,1/4+y,1/4+z 4 1/4+x,1/4-y,1/4+z 5 +x,1/2+y,1/2+z 6 -x,1/2-y,1/2+z 7 1/4-x,3/4+y,3/4+z 8 1/4+x,3/4-y,3/4+z 9 1/2+x,+y,1/2+z 10 1/2-x,-y,1/2+z 11 3/4-x,1/4+y,3/4+z 12 3/4+x,1/4-y,3/4+z 13 1/2+x,1/2+y,+z 14 1/2-x,1/2-y,+z 15 3/4-x,3/4+y,1/4+z 16 3/4+x,3/4-y,1/4+z _cell_length_a 37.9966 _cell_length_b 49.1925 _cell_length_c 6.9087 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.162734880 0.061059970 0.129356190 C2 C 0.141527670 0.162735030 0.537937680 C3 C 0.086106850 0.011045010 0.421663870 C4 C 0.151324990 0.112941060 0.117983300 C5 C 0.146269930 0.137250400 0.222479390 C6 C 0.037028380 -0.019609530 0.216007340 C7 C 0.135073510 0.042355200 0.421134350 C8 C 0.060465790 -0.005742240 0.531904480 C9 C 0.146823800 0.137226060 0.426184180 C10 C 0.085787610 0.011559530 0.217977420 C11 C 0.135677910 0.185448570 0.223349910 C12 C 0.152499240 0.112562630 0.524546960 C13 C 0.197699830 0.050959530 0.211462210 C14 C 0.110229580 0.027549130 0.114925250 C15 C 0.163874910 0.060466600 0.505820340 C16 C 0.157436460 0.088816980 0.422798890 C17 C 0.256919560 0.033941130 0.204097600 C18 C 0.156821020 0.089123460 0.218255660 C19 C 0.226499330 0.042755930 0.105496190 C20 C 0.134469530 0.042688470 0.216593210 C21 C 0.289832000 0.024261780 0.513297170 C22 C 0.111198690 0.026736200 0.521472300 C23 C 0.228052250 0.042023250 0.511992060 C24 C 0.198338680 0.050631550 0.416002430 C25 C 0.257900930 0.033515940 0.407729870 C26 C 0.316209890 0.016898760 0.193357740 C27 C 0.035914340 -0.021013470 0.411703650 C28 C 0.135902430 0.186830570 0.419146280 C29 C 0.318881080 0.015993010 0.388746800 N1 N 0.061062690 -0.003902850 0.120154230 N2 N 0.140670650 0.161551660 0.126078460 N3 N 0.286332360 0.025554680 0.101878420 H1 H 0.162255340 0.061308580 -0.028455880 H2 H 0.060882320 -0.003504490 -0.025589630 H3 H 0.150848220 0.113179530 -0.039209900 H4 H 0.140282730 0.161521450 -0.019680570 H5 H 0.152772340 0.113224940 0.681372680 H6 H 0.109761720 0.027803140 -0.042267690 H7 H 0.164350870 0.060218150 0.663394020 H8 H 0.226012190 0.043004340 -0.051695280 H9 H 0.110755560 0.025898260 0.678243810 H10 H 0.229644410 0.041453240 0.668598730 H11 H 0.285571870 0.025875350 -0.043818560 H12 H 0.342880300 0.009041190 0.456833030 H13 H 0.131870870 0.206048460 0.491888100 H14 H 0.016575970 -0.033629070 0.483304290 H15 H 0.131545810 0.203128500 0.132699610 H16 H 0.019009760 -0.030805340 0.124323030 H17 H 0.337506720 0.010839670 0.098483790 O1 O 0.060312880 -0.006457240 0.709502440 O2 O 0.291201940 0.023734220 0.690770290 O3 O 0.141907100 0.163133040 0.715575660 #END data_TH1_00439 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,1/2+y,1/2-z 4 1/2-x,-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,1/2-y,1/2+z 8 1/2+x,+y,1/2-z _cell_length_a 28.7982 _cell_length_b 14.7676 _cell_length_c 13.8271 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.357419300 0.249910320 0.135101900 C2 C 0.447341020 -0.049424500 0.331669390 C3 C 0.424710960 0.474136700 0.277725000 C4 C 0.402287670 0.098181150 0.125565390 C5 C 0.423821920 0.026584910 0.175963850 C6 C 0.465515060 0.614305800 0.172804440 C7 C 0.382800340 0.332473430 0.279636090 C8 C 0.447295890 0.549299820 0.331658960 C9 C 0.424737790 0.025717030 0.277734150 C10 C 0.423796740 0.473263670 0.175955030 C11 C 0.465586080 -0.114405570 0.172815790 C12 C 0.403834330 0.097417160 0.328707590 C13 C 0.308843380 0.249914220 0.179494290 C14 C 0.402276620 0.401650370 0.125559260 C15 C 0.358641810 0.249914230 0.323222680 C16 C 0.382802740 0.167353080 0.279639990 C17 C 0.225462760 0.249965670 0.181554950 C18 C 0.382124150 0.167397070 0.177430070 C19 C 0.267525610 0.249936960 0.129364460 C20 C 0.382123540 0.332423480 0.177426620 C21 C 0.181474770 0.249996630 0.339161950 C22 C 0.403818320 0.402427020 0.328701220 C23 C 0.268392980 0.249939670 0.332523400 C24 C 0.309480240 0.249916410 0.281705820 C25 C 0.225611230 0.249966190 0.283346200 C26 C 0.141953840 0.250036050 0.181937160 C27 C 0.467608640 0.619258510 0.270519170 C28 C 0.467682710 -0.119351680 0.270530690 C29 C 0.139662380 0.250039850 0.279775450 N1 N 0.444387650 0.543925590 0.125986820 N2 N 0.444431380 -0.044057040 0.125996740 N3 N 0.183307850 0.250001150 0.133356000 H1 H 0.356908770 0.249910560 0.056242400 H2 H 0.443692050 0.543163520 0.053169470 H3 H 0.401772590 0.098209220 0.047015720 H4 H 0.443737360 -0.043294900 0.053179350 H5 H 0.405133960 0.094760110 0.407006330 H6 H 0.401759770 0.401621940 0.047009560 H7 H 0.359154970 0.249917260 0.401962840 H8 H 0.267029290 0.249943290 0.050814260 H9 H 0.405110610 0.405096410 0.407000080 H10 H 0.267327510 0.249947880 0.410888870 H11 H 0.183283520 0.250001730 0.060519670 H12 H 0.106402540 0.250076360 0.316104350 H13 H 0.484672090 -0.175899220 0.305442760 H14 H 0.484577510 0.675830230 0.305429440 H15 H 0.480489700 -0.165702330 0.126213550 H16 H 0.480402450 0.665619700 0.126200980 H17 H 0.111273410 0.250066140 0.136620050 O1 O 0.448467640 0.551279430 0.420374370 O2 O 0.180874630 0.250025790 0.427927200 O3 O 0.448517030 -0.051397390 0.420384700 #END data_TH1_00440 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,+z 3 1/4-x,1/4+y,1/4+z 4 1/4+x,1/4-y,1/4+z 5 +x,1/2+y,1/2+z 6 -x,1/2-y,1/2+z 7 1/4-x,3/4+y,3/4+z 8 1/4+x,3/4-y,3/4+z 9 1/2+x,+y,1/2+z 10 1/2-x,-y,1/2+z 11 3/4-x,1/4+y,3/4+z 12 3/4+x,1/4-y,3/4+z 13 1/2+x,1/2+y,+z 14 1/2-x,1/2-y,+z 15 3/4-x,3/4+y,1/4+z 16 3/4+x,3/4-y,1/4+z _cell_length_a 49.1219 _cell_length_b 38.0952 _cell_length_c 6.9161 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.435267370 0.413404790 0.109214070 C2 C 0.473445890 0.538050380 -0.288590420 C3 C 0.483027960 0.334690270 -0.184024870 C4 C 0.454869470 0.476444440 0.125851100 C5 C 0.463995940 0.506262580 0.023939060 C6 C 0.513330740 0.285232550 0.020696670 C7 C 0.452644790 0.384540860 -0.182739440 C8 C 0.499016910 0.308310970 -0.294567110 C9 C 0.463872280 0.506754810 -0.179550640 C10 C 0.483078170 0.334866210 0.019481480 C11 C 0.482217410 0.564851640 0.027972220 C12 C 0.454500720 0.477025110 -0.280316660 C13 C 0.406815970 0.408205200 0.024754180 C14 C 0.467837270 0.360000060 0.122822420 C15 C 0.434834590 0.413647000 -0.266908170 C16 C 0.445586810 0.447898910 -0.181092310 C17 C 0.358431160 0.399218670 0.027966680 C18 C 0.445815580 0.447748080 0.023263510 C19 C 0.383150200 0.403722640 0.128586320 C20 C 0.452870590 0.384426260 0.021616260 C21 C 0.331955270 0.394569670 -0.283189590 C22 C 0.467531510 0.359989050 -0.283359890 C23 C 0.382420020 0.403936070 -0.277562840 C24 C 0.406564960 0.408333830 -0.179601660 C25 C 0.357899280 0.399295160 -0.175506120 C26 C 0.309982930 0.390210090 0.034545160 C27 C 0.514163800 0.283615620 -0.174848660 C28 C 0.482629050 0.567033290 -0.167474510 C29 C 0.308059630 0.390020530 -0.160811960 N1 N 0.498348670 0.309937620 0.116838730 N2 N 0.473236070 0.535555220 0.122708890 N3 N 0.334268540 0.394642330 0.128012920 H1 H 0.435450000 0.413302760 0.266882880 H2 H 0.498354650 0.310111770 0.262454420 H3 H 0.455048770 0.476331420 0.282900730 H4 H 0.473308130 0.535144700 0.268309240 H5 H 0.454665710 0.478231130 -0.436907360 H6 H 0.468013120 0.359908530 0.279872800 H7 H 0.434654350 0.413748010 -0.424338720 H8 H 0.383339450 0.403619960 0.285635580 H9 H 0.467919960 0.359150480 -0.440003570 H10 H 0.381326420 0.403865070 -0.434105680 H11 H 0.334696680 0.394596050 0.273599850 H12 H 0.288544420 0.386450930 -0.230501700 H13 H 0.489856140 0.590579080 -0.238183640 H14 H 0.526215180 0.263754590 -0.246686310 H15 H 0.488953840 0.586109720 0.120324190 H16 H 0.524444650 0.267116470 0.112023960 H17 H 0.292459660 0.386871670 0.127822250 O1 O 0.499242710 0.307730330 -0.472013840 O2 O 0.331069380 0.394546880 -0.460560550 O3 O 0.473505160 0.538986800 -0.465997710 #END data_TH1_00441 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 19.6711 _cell_length_b 18.1403 _cell_length_c 18.272 _cell_angle_alpha 90.0 _cell_angle_beta 120.177 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.232344790 0.366834710 0.260455770 C2 C 0.254818250 0.645847140 0.426154950 C3 C 0.015490840 0.401444260 0.025515390 C4 C 0.314112840 0.482112680 0.339371670 C5 C 0.317307210 0.549664010 0.379157530 C6 C 0.005037470 0.376598130 -0.130376790 C7 C 0.093178460 0.401623620 0.178221980 C8 C -0.061148210 0.414497230 -0.052943280 C9 C 0.252136440 0.574706870 0.384346720 C10 C 0.081580010 0.377076130 0.021717880 C11 C 0.389601630 0.658196420 0.452721780 C12 C 0.183543250 0.531357010 0.349218260 C13 C 0.208571110 0.313354890 0.308264890 C14 C 0.153961540 0.364866070 0.096524940 C15 C 0.111075580 0.411887590 0.269201350 C16 C 0.180318220 0.465413950 0.310360490 C17 C 0.215483890 0.204415440 0.386394570 C18 C 0.246183400 0.440899120 0.305585380 C19 C 0.244938250 0.247558570 0.344292860 C20 C 0.159092730 0.377147530 0.173520400 C21 C 0.118333140 0.183093800 0.435840680 C22 C 0.022579520 0.413508680 0.105143260 C23 C 0.114020590 0.295619350 0.354162720 C24 C 0.142684670 0.337797500 0.313042200 C25 C 0.149917410 0.228120850 0.391608350 C26 C 0.223480290 0.094912690 0.464540940 C27 C -0.060710190 0.400000920 -0.131161510 C28 C 0.329077670 0.685427180 0.459855910 C29 C 0.160699610 0.114502610 0.471828500 N1 N 0.074425050 0.365253410 -0.056736000 N2 N 0.384723040 0.592451810 0.413767290 N3 N 0.250683860 0.137961850 0.423297600 H1 H 0.283179200 0.347950560 0.256786330 H2 H 0.121789080 0.347816480 -0.059304370 H3 H 0.364733480 0.463283370 0.335700510 H4 H 0.431282550 0.574428120 0.409977690 H5 H 0.134393860 0.552173270 0.354245610 H6 H 0.204612210 0.346056250 0.092900680 H7 H 0.060316030 0.430746380 0.272859440 H8 H 0.295568830 0.228762130 0.340621500 H9 H -0.029380250 0.432257740 0.105914900 H10 H 0.063656130 0.312318420 0.359274900 H11 H 0.297591070 0.121106640 0.419489450 H12 H 0.140582880 0.079242470 0.504848300 H13 H 0.334753610 0.737625380 0.491039350 H14 H -0.114729930 0.408473620 -0.190484690 H15 H 0.445206820 0.686802250 0.477369080 H16 H 0.006492130 0.365543710 -0.187830370 H17 H 0.255689600 0.044181330 0.490857240 O1 O -0.119440060 0.435760560 -0.050959000 O2 O 0.061214230 0.202797360 0.441047370 O3 O 0.198611980 0.668642850 0.431298330 #END data_TH1_00442 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,+y,1/2-z 4 1/2-x,1/2-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,-y,1/2+z 8 1/2+x,1/2+y,1/2-z _cell_length_a 10.4784 _cell_length_b 13.8218 _cell_length_c 35.3564 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.990553290 0.741497210 0.625448890 C2 C 1.492709700 0.565675790 0.619669570 C3 C 0.823239800 0.574242610 0.715740490 C4 C 1.236350230 0.761188920 0.625174080 C5 C 1.356735090 0.715763450 0.623712540 C6 C 0.703116820 0.663123880 0.776905800 C7 C 0.936317570 0.588197150 0.656460290 C8 C 0.767628180 0.512073050 0.745849920 C9 C 1.366286100 0.614388050 0.621231700 C10 C 0.815799240 0.675773460 0.717855480 C11 C 1.585640770 0.728364270 0.623342140 C12 C 1.253848650 0.558769540 0.620229070 C13 C 0.925774560 0.700949800 0.590135620 C14 C 0.868852130 0.734019800 0.689138140 C15 C 1.005602980 0.553997950 0.620872530 C16 C 1.136271620 0.602979840 0.621654340 C17 C 0.809268270 0.705203510 0.531671180 C18 C 1.128018880 0.704849020 0.624140420 C19 C 0.864416730 0.754014590 0.562641480 C20 C 0.928181120 0.690074170 0.658927840 C21 C 0.758903230 0.551521770 0.496307780 C22 C 0.884477960 0.531463060 0.684514410 C23 C 0.880038050 0.551561300 0.557381690 C24 C 0.933913140 0.599078030 0.587629970 C25 C 0.816696130 0.603787540 0.528835170 C26 C 0.692440590 0.711137300 0.473169340 C27 C 0.706978530 0.565178280 0.776594180 C28 C 1.601493610 0.631304700 0.620945990 C29 C 0.696172330 0.613843670 0.468738800 N1 N 0.755479460 0.717665510 0.748620170 N2 N 1.467551460 0.770306930 0.624703220 N3 N 0.746861410 0.756406980 0.503537460 H1 H 0.984244980 0.820095850 0.627369060 H2 H 0.750264080 0.790327200 0.750075450 H3 H 1.230023840 0.839476750 0.627087970 H4 H 1.460492560 0.842832070 0.626480890 H5 H 1.264437800 0.480907720 0.618317880 H6 H 0.862591680 0.812312850 0.691038870 H7 H 1.011902530 0.475517710 0.618958350 H8 H 0.858142830 0.832303480 0.564563930 H9 H 0.888606890 0.453124700 0.683720910 H10 H 0.884097360 0.473573350 0.554373440 H11 H 0.741659810 0.828968490 0.505624340 H12 H 0.652198390 0.580166940 0.444395620 H13 H 1.696201810 0.600303180 0.619919940 H14 H 0.664677590 0.524050110 0.799399450 H15 H 1.665291600 0.778255160 0.624316150 H16 H 0.658489780 0.703828300 0.799498890 H17 H 0.646289330 0.758601850 0.452990160 O1 O 0.773162790 0.423428570 0.744525690 O2 O 0.764325620 0.463136430 0.493329580 O3 O 1.503036460 0.477385050 0.617515130 #END data_TH1_00443 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 25.13 _cell_length_b 12.0079 _cell_length_c 19.9097 _cell_angle_alpha 90.0 _cell_angle_beta 59.2479 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.137092860 0.817362280 0.197858110 C2 C 0.068669230 1.235924050 0.117068670 C3 C -0.029328160 0.751582540 0.418333510 C4 C 0.127020970 0.937424920 0.096847020 C5 C 0.109887600 1.040392100 0.079384310 C6 C -0.089615310 0.546735000 0.449390050 C7 C 0.055066770 0.870769790 0.329662130 C8 C -0.086481410 0.734699430 0.495608830 C9 C 0.086880950 1.126979930 0.134823330 C10 C -0.005872180 0.666452400 0.361793980 C11 C 0.099201430 1.156778080 -0.011334400 C12 C 0.081169660 1.109444150 0.208119270 C13 C 0.183153080 0.853624210 0.222100890 C14 C 0.048367970 0.683373920 0.288713360 C15 C 0.094688330 0.976060870 0.301351310 C16 C 0.097866600 1.009001630 0.225266220 C17 C 0.278362440 0.853297220 0.222957720 C18 C 0.120910400 0.922738430 0.169065320 C19 C 0.241481410 0.810320760 0.194385340 C20 C 0.078132760 0.784585660 0.273402090 C21 C 0.294476390 0.985139650 0.309514560 C22 C 0.002123040 0.854103130 0.400959520 C23 C 0.196207120 0.981695790 0.306149020 C24 C 0.160144850 0.939849090 0.278331710 C25 C 0.256006640 0.939157160 0.278954480 C26 C 0.374079930 0.851535570 0.222902730 C27 C -0.114598200 0.625058040 0.506282550 C28 C 0.076781010 1.243388010 0.039299650 C29 C 0.355384430 0.933999420 0.276717970 N1 N -0.036925250 0.565651820 0.379058880 N2 N 0.115442590 1.057883690 0.007309910 N3 N 0.337227180 0.811591400 0.196309320 H1 H 0.154865940 0.750834920 0.154475360 H2 H -0.020059080 0.504854450 0.338517300 H3 H 0.144724550 0.871135490 0.053652290 H4 H 0.131911860 0.995810350 -0.032268010 H5 H 0.063302080 1.177741770 0.249516690 H6 H 0.066088240 0.617131750 0.245482880 H7 H 0.076937390 1.042484890 0.344670490 H8 H 0.259169210 0.744049520 0.151176640 H9 H -0.017116890 0.917941720 0.445724650 H10 H 0.180347840 1.047761150 0.349259500 H11 H 0.353129570 0.750155860 0.156241960 H12 H 0.385619790 0.963804240 0.296602410 H13 H 0.064336710 1.320585010 0.022815530 H14 H -0.156341980 0.607556620 0.561317520 H15 H 0.105555210 1.160774860 -0.069347840 H16 H -0.109841930 0.464831090 0.456251910 H17 H 0.419152040 0.812543240 0.197878780 O1 O -0.107674540 0.807898480 0.545667580 O2 O 0.275811120 1.059970550 0.358360970 O3 O 0.048495840 1.312431900 0.164628400 #END data_TH1_00444 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 45.6737 _cell_length_b 16.1388 _cell_length_c 25.1679 _cell_angle_alpha 90.0 _cell_angle_beta 163.0285 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.407353550 1.272016460 0.441113200 C2 C 0.806336520 1.407994740 1.162388360 C3 C 0.395299840 1.263930590 0.248987210 C4 C 0.582225410 1.263034950 0.789087300 C5 C 0.678510850 1.297968990 0.962161220 C6 C 0.339119900 1.120377800 0.097550560 C7 C 0.425987830 1.334701130 0.385238400 C8 C 0.392775510 1.265601210 0.185546620 C9 C 0.705028920 1.370584360 0.980585460 C10 C 0.369986780 1.191728190 0.233406770 C11 C 0.842493360 1.293671280 1.286507460 C12 C 0.634034930 1.407990810 0.823645010 C13 C 0.339655350 1.345315170 0.337355860 C14 C 0.372626880 1.190850710 0.293992330 C15 C 0.454502300 1.406262980 0.471478790 C16 C 0.540026590 1.373980720 0.654615940 C17 C 0.205615030 1.417804200 0.148307140 C18 C 0.514354650 1.301043050 0.638009830 C19 C 0.260951470 1.344450810 0.236176900 C20 C 0.400383760 1.261784640 0.368789670 C21 C 0.172488620 1.568608000 0.071528160 C22 C 0.423364360 1.335444160 0.326025390 C23 C 0.311139760 1.489814910 0.267944360 C24 C 0.365228440 1.418278540 0.353792120 C25 C 0.230300510 1.490881690 0.163575860 C26 C 0.070951580 1.489190930 -0.041309910 C27 C 0.362543950 1.187688860 0.108557670 C28 C 0.872758600 1.363334580 1.313670100 C29 C 0.090749640 1.561503030 -0.032164870 N1 N 0.342401210 1.121445790 0.157540820 N2 N 0.748541510 1.261284920 1.116855670 N3 N 0.126015690 1.419038440 0.045490400 H1 H 0.387590820 1.215738730 0.428385430 H2 H 0.324317510 1.069852300 0.146522930 H3 H 0.562510520 1.206977310 0.776349250 H4 H 0.729407670 1.209327490 1.103354790 H5 H 0.656770680 1.463825150 0.842415950 H6 H 0.352948160 1.134808010 0.281342430 H7 H 0.474238340 1.462451870 0.484189680 H8 H 0.241281720 1.288381980 0.223516790 H9 H 0.442409810 1.390017770 0.336090330 H10 H 0.328235780 1.547077700 0.277008480 H11 H 0.108483540 1.366678140 0.034749300 H12 H 0.045798440 1.615949610 -0.102392110 H13 H 0.947600770 1.387422750 1.449605790 H14 H 0.359231170 1.184884400 0.059907760 H15 H 0.890768150 1.259665200 1.397184700 H16 H 0.316504120 1.061975670 0.040795350 H17 H 0.010557330 1.482725590 -0.117648970 O1 O 0.414604580 1.327932720 0.197991350 O2 O 0.192818440 1.632948540 0.083140020 O3 O 0.830902040 1.471262800 1.181290660 #END data_TH1_00445 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,1/2+y,1/2-z 4 1/2-x,-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,1/2-y,1/2+z 8 1/2+x,+y,1/2-z _cell_length_a 24.4405 _cell_length_b 39.1319 _cell_length_c 6.9216 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.880633050 0.587121670 0.459735000 C2 C 0.946687300 0.462216450 0.845706150 C3 C 0.987589430 0.658949780 0.744146270 C4 C 0.912765670 0.524178370 0.437326290 C5 C 0.928611610 0.494290840 0.536400400 C6 C 1.052055990 0.704507640 0.534308470 C7 C 0.921157100 0.613257660 0.748246710 C8 C 1.023504350 0.683008460 0.851718190 C9 C 0.930048590 0.493586810 0.739646430 C10 C 0.985930820 0.659011590 0.540883280 C11 C 0.958579920 0.435777700 0.526987820 C12 C 0.915434290 0.523174140 0.843043960 C13 C 0.824921210 0.594612060 0.550393300 C14 C 0.951714770 0.636087090 0.440371370 C15 C 0.882954140 0.586486840 0.835467490 C16 C 0.899960390 0.552367660 0.746591110 C17 C 0.728937670 0.607661270 0.557911970 C18 C 0.898688670 0.552731840 0.542448910 C19 C 0.777109670 0.601198380 0.451941980 C20 C 0.919875380 0.613586900 0.544104380 C21 C 0.679061070 0.614176490 0.874536180 C22 C 0.954575460 0.635651760 0.846104310 C23 C 0.779094710 0.600583050 0.857728530 C24 C 0.826150820 0.594271430 0.754540890 C25 C 0.729602700 0.607397370 0.761239910 C26 C 0.632800690 0.620741480 0.562083240 C27 C 1.055576530 0.705775480 0.729463830 C28 C 0.960833110 0.433394790 0.722043690 C29 C 0.630637760 0.620869590 0.757614500 N1 N 1.018467750 0.681968000 0.440940530 N2 N 0.943028180 0.465137310 0.435035720 N3 N 0.680173290 0.614378590 0.463351940 H1 H 0.879662550 0.587388170 0.302229330 H2 H 1.017215630 0.681968030 0.295504320 H3 H 0.911794990 0.524455110 0.280440010 H4 H 0.941973530 0.465699160 0.289614700 H5 H 0.916969490 0.521805880 0.999370530 H6 H 0.950734790 0.636343270 0.283484560 H7 H 0.883927500 0.586221410 0.992734690 H8 H 0.776157800 0.601464180 0.295053660 H9 H 0.956786060 0.636248820 1.002485050 H10 H 0.778249350 0.600567200 1.014311730 H11 H 0.679791850 0.614554950 0.317858110 H12 H 0.592525120 0.625996690 0.831540950 H13 H 0.973303210 0.409803770 0.790519860 H14 H 1.082546200 0.723901410 0.799076710 H15 H 0.968927110 0.414641920 0.432772320 H16 H 1.075558460 0.721212990 0.441124810 H17 H 0.597260730 0.625656160 0.472811690 O1 O 1.025538200 0.683345340 1.028904600 O2 O 0.678804670 0.614071020 1.051874760 O3 O 0.948218570 0.461095160 1.022852360 #END data_TH1_00446 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 12.4128 _cell_length_b 20.4739 _cell_length_c 11.0692 _cell_angle_alpha 90.0 _cell_angle_beta 93.5624 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.089828980 0.113122820 0.173498010 C2 C 0.224154210 0.006013790 0.643997050 C3 C 0.396843430 0.181896990 0.062135740 C4 C 0.091221470 0.016419260 0.324420840 C5 C 0.125423930 -0.007889550 0.439670300 C6 C 0.470208750 0.149491560 -0.163146630 C7 C 0.259096400 0.174190000 0.206300190 C8 C 0.503479210 0.207341440 0.029718020 C9 C 0.187629260 0.031117990 0.522205860 C10 C 0.333828710 0.142302740 -0.018613340 C11 C 0.130267520 -0.095561230 0.584496450 C12 C 0.215351760 0.094870260 0.488157140 C13 C 0.032090610 0.176034440 0.205942630 C14 C 0.232820110 0.118452730 0.013067640 C15 C 0.204748090 0.186207960 0.324383370 C16 C 0.182045350 0.118676250 0.375710520 C17 C -0.111449050 0.254784600 0.202153120 C18 C 0.119604000 0.078996520 0.293683130 C19 C -0.069708500 0.194874270 0.163061570 C20 C 0.196614570 0.134477180 0.124369670 C21 C -0.093325720 0.358088650 0.325626940 C22 C 0.357660590 0.197426240 0.175222820 C23 C 0.053609950 0.274224440 0.325980790 C24 C 0.094482000 0.215769340 0.287921220 C25 C -0.050158580 0.294809520 0.283764940 C26 C -0.256209070 0.332998760 0.196990350 C27 C 0.534743960 0.187755210 -0.089757880 C28 C 0.190188630 -0.060628320 0.668041320 C29 C -0.201524370 0.373745200 0.275272130 N1 N 0.372602970 0.127100940 -0.129836860 N2 N 0.098288100 -0.070614270 0.473421100 N3 N -0.213538280 0.275172880 0.160752810 H1 H 0.041659610 0.082484620 0.110245660 H2 H 0.327379240 0.098763440 -0.187475280 H3 H 0.043242950 -0.014083090 0.261388030 H4 H 0.053778360 -0.098440810 0.414218980 H5 H 0.263315390 0.123656570 0.553736730 H6 H 0.184812100 0.087933050 -0.049907320 H7 H 0.252852010 0.216797710 0.387536870 H8 H -0.117664920 0.164346890 0.100051850 H9 H 0.408097280 0.228010190 0.235337300 H10 H 0.098750170 0.306143340 0.388726570 H11 H -0.257251760 0.246456990 0.102360120 H12 H -0.237484300 0.419173220 0.302208870 H13 H 0.214235880 -0.081741000 0.755142740 H14 H 0.611544450 0.204691380 -0.118715150 H15 H 0.104268350 -0.145122310 0.600728590 H16 H 0.492066470 0.134442590 -0.252191040 H17 H -0.336646260 0.343799330 0.158647420 O1 O 0.559630300 0.241916150 0.098883040 O2 O -0.041132070 0.393683140 0.396718470 O3 O 0.278468070 0.039255680 0.717217360 #END data_TH1_00447 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,+y,1/2-z 4 1/2-x,1/2-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,-y,1/2+z 8 1/2+x,1/2+y,1/2-z _cell_length_a 10.342 _cell_length_b 20.8282 _cell_length_c 29.753 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.349226910 0.131214070 0.470529240 C2 C -0.200435600 0.079251440 0.457624010 C3 C 0.367375050 0.204124840 0.606089580 C4 C 0.163970750 0.052225060 0.451216450 C5 C 0.029602650 0.041424210 0.448528400 C6 C 0.544682300 0.156105000 0.668130890 C7 C 0.277215330 0.202434470 0.531211100 C8 C 0.368233630 0.231528710 0.652239150 C9 C -0.058528070 0.090081710 0.460326220 C10 C 0.453850350 0.155023510 0.593726970 C11 C -0.147465300 -0.029246130 0.431274470 C12 C -0.010717090 0.149820120 0.474885700 C13 C 0.364900370 0.191566960 0.441866770 C14 C 0.452194000 0.129398420 0.549867120 C15 C 0.188362280 0.221940510 0.492534210 C16 C 0.120393930 0.160446890 0.477531920 C17 C 0.454716280 0.259035060 0.384344250 C18 C 0.207854600 0.111176510 0.465581200 C19 C 0.452780450 0.200065270 0.407609000 C20 C 0.364584410 0.153138990 0.519231130 C21 C 0.369373920 0.370925100 0.371601820 C22 C 0.278974960 0.227389080 0.574033790 C23 C 0.279552130 0.298404800 0.431058770 C24 C 0.277528010 0.240883140 0.453803770 C25 C 0.368234780 0.308535160 0.395895030 C26 C 0.546114300 0.325792040 0.326550210 C27 C 0.464225970 0.203327110 0.682180890 C28 C -0.237326100 0.015456500 0.442108480 C29 C 0.465665990 0.375310620 0.335966990 N1 N 0.540731730 0.132224670 0.625346430 N2 N -0.017734080 -0.017320290 0.434222410 N3 N 0.541889910 0.269144960 0.349727760 H1 H 0.416660380 0.093180820 0.461306810 H2 H 0.602520610 0.097090320 0.616427460 H3 H 0.231172900 0.014353530 0.442034740 H4 H 0.045500660 -0.052068310 0.425800050 H5 H -0.081064290 0.186275570 0.483728070 H6 H 0.519344450 0.091513930 0.540665820 H7 H 0.121030240 0.259914330 0.501746110 H8 H 0.519941840 0.162173020 0.398433190 H9 H 0.213694250 0.265204860 0.584602730 H10 H 0.214275380 0.337455390 0.439136450 H11 H 0.603682400 0.233660330 0.341519690 H12 H 0.471398100 0.419535050 0.317020160 H13 H -0.339281700 0.004555510 0.439422210 H14 H 0.469724200 0.221206070 0.716255730 H15 H -0.173020800 -0.076883950 0.419682760 H16 H 0.616595430 0.134571850 0.689886910 H17 H 0.618245180 0.328160710 0.300206270 O1 O 0.293596860 0.274342700 0.663671820 O2 O 0.294787310 0.414679550 0.381178320 O3 O -0.278830630 0.121056950 0.467774620 #END data_TH1_00448 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,1/2+y,1/2-z 4 1/2-x,-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,1/2-y,1/2+z 8 1/2+x,+y,1/2-z _cell_length_a 35.6534 _cell_length_b 10.6096 _cell_length_c 13.8037 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.123920250 0.473571000 0.757811200 C2 C 0.244886030 0.248147370 0.978891360 C3 C 0.121844000 0.843623800 0.887185370 C4 C 0.186828460 0.351569740 0.760744640 C5 C 0.215715290 0.297897510 0.817004930 C6 C 0.123379180 1.061204250 0.774062330 C7 C 0.121816170 0.616354910 0.897429370 C8 C 0.121050370 0.968087370 0.936675150 C9 C 0.214586870 0.304409170 0.918804620 C10 C 0.123333550 0.835020840 0.785508790 C11 C 0.274111660 0.184982240 0.825443250 C12 C 0.184179120 0.365349140 0.963866150 C13 C 0.089128100 0.410229390 0.800259390 C14 C 0.124069440 0.716494390 0.739346550 C15 C 0.121173140 0.486901520 0.945854420 C16 C 0.155961380 0.417791230 0.909072680 C17 C 0.030817060 0.296961060 0.799029130 C18 C 0.157434360 0.410584390 0.806901080 C19 C 0.061212680 0.350926930 0.748533110 C20 C 0.123309820 0.609037560 0.795264920 C21 C -0.002941800 0.246913480 0.954795300 C22 C 0.121098070 0.732119700 0.942359040 C23 C 0.057929850 0.364705050 0.951590540 C24 C 0.087616380 0.417435060 0.902427700 C25 C 0.028972470 0.303474130 0.900758300 C26 C -0.027555410 0.183436880 0.796115130 C27 C 0.121947710 1.076066660 0.871445270 C28 C 0.274729190 0.187944910 0.923524240 C29 C -0.031029900 0.186388780 0.893797590 N1 N 0.124066010 0.944916840 0.731404420 N2 N 0.245679530 0.237892430 0.772862880 N3 N 0.002277110 0.236654540 0.749198550 H1 H 0.125072800 0.467987820 0.678984160 H2 H 0.125131240 0.938539680 0.658661950 H3 H 0.187966140 0.346033020 0.682225080 H4 H 0.246430670 0.233350330 0.700012980 H5 H 0.184138060 0.368776340 1.042351180 H6 H 0.125217570 0.710887280 0.660830890 H7 H 0.120024040 0.492484820 1.024562070 H8 H 0.062367970 0.345389570 0.670015300 H9 H 0.119950460 0.741942290 1.020468430 H10 H 0.055683800 0.368123280 1.029861180 H11 H 0.003654030 0.232106740 0.676409800 H12 H -0.054972570 0.143427430 0.928788960 H13 H 0.297624990 0.145225240 0.963068590 H14 H 0.121438380 1.169351710 0.903013250 H15 H 0.296024420 0.140685440 0.783075320 H16 H 0.124062780 1.140280800 0.724459540 H17 H -0.048131790 0.138916100 0.749617060 O1 O 0.119761820 0.977562210 1.025238030 O2 O -0.005066070 0.251634820 1.043475640 O3 O 0.244417750 0.252874860 1.067732930 #END data_TH1_00449 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 6.9148 _cell_length_b 20.3321 _cell_length_c 53.1917 _cell_angle_alpha 90.0 _cell_angle_beta 62.1631 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.103288700 0.525842300 0.594502580 C2 C 0.491187890 0.779278670 0.593637890 C3 C 0.153350810 0.433654840 0.664280540 C4 C 0.079988780 0.652977720 0.594524460 C5 C 0.179574190 0.713640000 0.594305680 C6 C -0.206312850 0.373667720 0.708720530 C7 C 0.307078800 0.493019690 0.619809670 C8 C 0.182492550 0.402818680 0.687638740 C9 C 0.384566320 0.715602800 0.593874090 C10 C -0.050745900 0.432787730 0.664439600 C11 C 0.169370140 0.831871060 0.594319990 C12 C 0.489186960 0.656087270 0.593665910 C13 C 0.282256490 0.491733300 0.568421450 C14 C -0.076499880 0.462173720 0.642175990 C15 C 0.482246170 0.528125890 0.593708060 C16 C 0.392233450 0.596835330 0.593880110 C17 C 0.439200010 0.432597660 0.524228860 C18 C 0.186340540 0.595555410 0.594311430 C19 C 0.256378430 0.462045530 0.546914520 C20 C 0.101231980 0.491800120 0.620227160 C21 C 0.839159660 0.402578710 0.499714810 C22 C 0.331912460 0.464311110 0.641556750 C23 C 0.666459940 0.464191530 0.545816280 C24 C 0.488205330 0.492954590 0.567975270 C25 C 0.645193030 0.433470560 0.523526840 C26 C 0.592967740 0.373346510 0.479984140 C27 C -0.014698530 0.372775460 0.709858230 C28 C 0.366083930 0.837204520 0.593904770 C29 C 0.795420080 0.372457540 0.478019990 N1 N -0.226171720 0.402583870 0.686831230 N2 N 0.076985760 0.772289380 0.594516510 N3 N 0.418762040 0.402322890 0.502265510 H1 H -0.055573370 0.524885230 0.594836960 H2 H -0.372057930 0.402020450 0.686901480 H3 H -0.078251440 0.652002270 0.594858420 H4 H -0.069689450 0.770768760 0.594826960 H5 H 0.646836770 0.659269980 0.593336760 H6 H -0.234707730 0.461232530 0.642500130 H7 H 0.640859880 0.529081880 0.593376510 H8 H 0.098113980 0.461097020 0.547255020 H9 H 0.486829160 0.464139810 0.642060180 H10 H 0.827204550 0.464022130 0.544651860 H11 H 0.271213990 0.401755770 0.502811390 H12 H 0.929964960 0.349126650 0.460122100 H13 H 0.434856380 0.885066170 0.593759640 H14 H -0.004226740 0.349502590 0.727466680 H15 H 0.074079900 0.874337620 0.594519400 H16 H -0.354491220 0.351609730 0.725025510 H17 H 0.557345290 0.351232540 0.464078340 O1 O 0.359093480 0.403074190 0.687890070 O2 O 1.020114390 0.402804550 0.498720500 O3 O 0.669819110 0.782022170 0.593270770 #END data_TH1_00450 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 +x,-y,1/2+z 3 1/2+x,1/2+y,+z 4 1/2+x,1/2-y,1/2+z _cell_length_a 20.0256 _cell_length_b 10.306 _cell_length_c 13.6543 _cell_angle_alpha 90.0 _cell_angle_beta 118.7835 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.240896390 0.281007510 0.773672810 C2 C 0.250928180 0.790777230 0.601343490 C3 C 0.439139890 0.108376790 0.779876050 C4 C 0.239002150 0.531012600 0.791412250 C5 C 0.241623950 0.653207670 0.746942780 C6 C 0.550665250 -0.014449590 0.970577590 C7 C 0.319779520 0.224519750 0.687383890 C8 C 0.505968040 0.050963060 0.776045370 C9 C 0.248115830 0.662457150 0.649022090 C10 C 0.431908570 0.101280610 0.877290260 C11 C 0.240277120 0.886005720 0.757966980 C12 C 0.251976220 0.547882530 0.595905800 C13 C 0.174822710 0.215603650 0.673470490 C14 C 0.368288230 0.156047230 0.879976340 C15 C 0.252918340 0.295455600 0.592584050 C16 C 0.249428730 0.428536770 0.639190580 C17 C 0.057368450 0.098265050 0.573420790 C18 C 0.242896340 0.420609600 0.737576420 C19 C 0.113819580 0.154000280 0.673522000 C20 C 0.313209650 0.216711210 0.785743980 C21 C 0.003972950 0.046950300 0.368773670 C22 C 0.381911700 0.171006610 0.684913920 C23 C 0.126163260 0.168967480 0.477424170 C24 C 0.181316010 0.223415090 0.575047470 C25 C 0.063149270 0.105362360 0.474830670 C26 C -0.060350550 -0.019391210 0.474854270 C27 C 0.561076110 -0.011007760 0.879675850 C28 C 0.246474630 0.901682280 0.664179580 C29 C -0.058225620 -0.016001330 0.377230910 N1 N 0.488319970 0.039588660 0.970613670 N2 N 0.237854920 0.766128970 0.799045730 N3 N -0.004704150 0.035597760 0.570618000 H1 H 0.235860380 0.274951350 0.849587370 H2 H 0.483028860 0.034622660 1.040225550 H3 H 0.233988540 0.524936620 0.867028930 H4 H 0.233215440 0.759281970 0.869104350 H5 H 0.256962360 0.558294530 0.520687990 H6 H 0.363248020 0.150038560 0.955574460 H7 H 0.257952910 0.301503330 0.516789340 H8 H 0.108823130 0.147977520 0.749154930 H9 H 0.389157000 0.174827250 0.611241950 H10 H 0.128953240 0.172760470 0.400137870 H11 H -0.008724690 0.030633460 0.641260360 H12 H -0.103126970 -0.060423490 0.302875340 H13 H 0.248251260 0.997836000 0.633782890 H14 H 0.611021510 -0.054646810 0.882271990 H15 H 0.236888100 0.967218110 0.805740510 H16 H 0.590973540 -0.060040080 1.048281350 H17 H -0.106085640 -0.065698720 0.482749050 O1 O 0.513319570 0.056171200 0.691923470 O2 O 0.007997320 0.052076530 0.281950200 O3 O 0.256601610 0.800874810 0.516073100 #END data_TH1_00451 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 10.8128 _cell_length_b 10.2421 _cell_length_c 23.6422 _cell_angle_alpha 90.0 _cell_angle_beta 70.1903 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.430104320 0.121325360 0.156759480 C2 C 0.952990840 0.140105120 0.173109620 C3 C 0.197484750 0.137744800 0.345207270 C4 C 0.661903370 0.225720780 0.123470540 C5 C 0.788002070 0.227282230 0.128672350 C6 C -0.007029580 0.316677670 0.389102820 C7 C 0.372474040 0.047411100 0.261193980 C8 C 0.121367010 0.137900450 0.410701530 C9 C 0.820333170 0.139379950 0.167256530 C10 C 0.167572650 0.225656440 0.305933400 C11 C 1.005153520 0.319396340 0.099938530 C12 C 0.724943890 0.049658210 0.200680720 C13 C 0.417559810 -0.021194020 0.140428050 C14 C 0.240392810 0.224629270 0.243904040 C15 C 0.487383340 -0.042166950 0.228399960 C16 C 0.601820000 0.047996820 0.195662780 C17 C 0.373645930 -0.200371340 0.084507510 C18 C 0.570627400 0.136794860 0.156747540 C19 C 0.380404250 -0.064820720 0.093463660 C20 C 0.341413020 0.136212870 0.222242850 C21 C 0.397592820 -0.433089640 0.113920790 C22 C 0.301290760 0.048550870 0.321722200 C23 C 0.442022660 -0.242345690 0.170522380 C24 C 0.448666490 -0.110082420 0.179333840 C25 C 0.404367950 -0.289927520 0.122922230 C26 C 0.329132040 -0.378339720 0.027875470 C27 C 0.016624130 0.234840580 0.429271710 C28 C 1.042557830 0.237600620 0.136180840 C29 C 0.357358390 -0.469595740 0.063143950 N1 N 0.065364480 0.313322280 0.329176770 N2 N 0.882067760 0.315486410 0.095846950 N3 N 0.336607520 -0.247483520 0.037705520 H1 H 0.406091620 0.189864880 0.126730130 H2 H 0.044130850 0.376136160 0.300993220 H3 H 0.637942860 0.293976940 0.093565750 H4 H 0.858717910 0.378298260 0.068269380 H5 H 0.752898740 -0.016698310 0.229981310 H6 H 0.216509850 0.292881850 0.213975610 H7 H 0.511356970 -0.110595500 0.258387480 H8 H 0.356483750 0.003475860 0.063562820 H9 H 0.321843590 -0.017840180 0.353131840 H10 H 0.465034490 -0.313801320 0.199297110 H11 H 0.314666850 -0.183227740 0.010274110 H12 H 0.350508420 -0.572417360 0.054208620 H13 H 1.140669060 0.243114490 0.138434870 H14 H -0.042392840 0.239912280 0.476406790 H15 H 1.070320070 0.392424420 0.072176330 H16 H -0.084392870 0.389309320 0.402054060 H17 H 0.299087470 -0.403589070 -0.010038880 O1 O 0.145949480 0.062058650 0.445676150 O2 O 0.423954490 -0.512737540 0.146934780 O3 O 0.983065350 0.064286380 0.206518380 #END data_TH1_00452 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,-z _cell_length_a 14.7856 _cell_length_b 10.7489 _cell_length_c 18.8326 _cell_angle_alpha 125.7615 _cell_angle_beta 58.3195 _cell_angle_gamma 76.359 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.406171950 0.686102350 0.391692460 C2 C 0.619606150 -0.186361450 0.055046530 C3 C 0.205136090 0.881974730 0.326957240 C4 C 0.401881710 0.445197730 0.390257800 C5 C 0.456405690 0.230282380 0.304499050 C6 C -0.120496050 1.362335060 0.587291040 C7 C 0.426941960 0.588528580 0.225241680 C8 C 0.144087670 0.936330530 0.295752170 C9 C 0.561298990 0.041118500 0.146669660 C10 C 0.101621890 1.067874500 0.484087790 C11 C 0.458218160 -0.004089090 0.294344690 C12 C 0.611208800 0.069263330 0.075325630 C13 C 0.576973410 0.575939580 0.274176410 C14 C 0.160829340 1.014253490 0.512274930 C15 C 0.599992120 0.339178990 0.100124940 C16 C 0.558110560 0.278897050 0.158846580 C17 C 0.792499390 0.523934370 0.187866420 C18 C 0.452804200 0.467465870 0.317265480 C19 C 0.630223390 0.644688800 0.311016350 C20 C 0.321706120 0.776921440 0.383623880 C21 C 1.070066290 0.207264180 -0.101270190 C22 C 0.368945070 0.641205540 0.197957620 C23 C 0.840697580 0.269767710 -0.004310790 C24 C 0.682351610 0.387430210 0.115731950 C25 C 0.898688900 0.335915690 0.029588550 C26 C 1.006581440 0.474992070 0.104048460 C27 C -0.027486860 1.192262320 0.439288090 C28 C 0.559083240 -0.192722140 0.142364420 C29 C 1.114874700 0.292871260 -0.050508160 N1 N -0.059527140 1.304641450 0.610796500 N2 N 0.407461270 0.202091910 0.374409250 N3 N 0.849903360 0.588654500 0.220871780 H1 H 0.324916810 0.831535950 0.513919140 H2 H -0.133377210 1.437372750 0.723128250 H3 H 0.320940480 0.590108290 0.512008910 H4 H 0.332396330 0.337682320 0.487355490 H5 H 0.691967750 -0.079658870 -0.046309870 H6 H 0.079937550 1.159057090 0.634001570 H7 H 0.681112990 0.193973610 -0.021912050 H8 H 0.549250880 0.789570470 0.432778230 H9 H 0.445491610 0.502266760 0.078456270 H10 H 0.925462490 0.124350120 -0.127336310 H11 H 0.773709490 0.723239740 0.334208910 H12 H 1.238007330 0.206541610 -0.140192390 H13 H 0.597071670 -0.353433140 0.082228290 H14 H -0.079309110 1.243658530 0.424617190 H15 H 0.412032740 -0.005527320 0.361107910 H16 H -0.248154490 1.553300210 0.695297540 H17 H 1.037638380 0.541022510 0.144005490 O1 O 0.232396200 0.776779170 0.159641190 O2 O 1.164511560 0.042937060 -0.240009400 O3 O 0.711043580 -0.353321720 -0.082649300 #END data_TH1_00453 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,1/2+y,1/2-z 4 1/2-x,-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,1/2-y,1/2+z 8 1/2+x,+y,1/2-z _cell_length_a 33.9301 _cell_length_b 11.4274 _cell_length_c 13.4688 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.376143060 0.794368950 0.377569190 C2 C 0.260663550 0.529320070 0.601631670 C3 C 0.482392960 0.684448510 0.526703440 C4 C 0.316749000 0.652025710 0.379281210 C5 C 0.289155270 0.588867050 0.436339990 C6 C 0.547285910 0.601515380 0.421074710 C7 C 0.415990040 0.760623570 0.526767280 C8 C 0.518055700 0.648080040 0.582969040 C9 C 0.289616000 0.595519690 0.540681280 C10 C 0.481184020 0.677446820 0.422416930 C11 C 0.234014300 0.456931800 0.443790170 C12 C 0.318047940 0.666195820 0.587482860 C13 C 0.370065300 0.918968290 0.415704450 C14 C 0.447212260 0.712190870 0.369822790 C15 C 0.377624180 0.808153210 0.570321600 C16 C 0.345003320 0.727896190 0.531913730 C17 C 0.359132410 1.126223570 0.405270420 C18 C 0.344216530 0.720451730 0.427183750 C19 C 0.364287970 1.017096130 0.358173800 C20 C 0.415163100 0.753156100 0.422040960 C21 C 0.354463440 1.249557220 0.559986340 C22 C 0.449172890 0.726678640 0.577975470 C23 C 0.365827270 1.033106580 0.566266530 C24 C 0.370866460 0.926525680 0.520428350 C25 C 0.359865650 1.134955880 0.509490710 C26 C 0.348178980 1.333651110 0.393098390 C27 C 0.550375490 0.606034270 0.521260430 C28 C 0.232848670 0.459481460 0.544284780 C29 C 0.348564960 1.348089780 0.492905120 N1 N 0.513921020 0.635848490 0.372163990 N2 N 0.261146650 0.519220650 0.390491370 N3 N 0.353263950 1.226605420 0.349589980 H1 H 0.375523230 0.788586170 0.296768350 H2 H 0.512991480 0.630914460 0.297544080 H3 H 0.316142720 0.646287450 0.298795990 H4 H 0.260872580 0.514584780 0.315824180 H5 H 0.317625450 0.669442380 0.667911100 H6 H 0.446581460 0.706445830 0.289339040 H7 H 0.378244920 0.813919430 0.651000560 H8 H 0.363674810 1.011306930 0.277691530 H9 H 0.451039320 0.730998950 0.658236850 H10 H 0.366239920 1.042760590 0.646324320 H11 H 0.352750460 1.220153840 0.275027870 H12 H 0.344459670 1.433939920 0.525089010 H13 H 0.211018080 0.409206790 0.584338770 H14 H 0.577173390 0.578227130 0.557786780 H15 H 0.213595310 0.405589300 0.399925280 H16 H 0.570978230 0.570547380 0.374010690 H17 H 0.343837990 1.405794770 0.342094040 O1 O 0.519682750 0.653494280 0.673896610 O2 O 0.355019200 1.258989600 0.650759160 O3 O 0.260591930 0.533940510 0.692682870 #END data_TH1_00454 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 16.1634 _cell_length_b 14.7305 _cell_length_c 28.634 _cell_angle_alpha 90.0 _cell_angle_beta 123.7603 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.161281040 0.501609840 0.879843410 C2 C 0.362539510 0.672560240 0.786879070 C3 C 0.312019310 0.633666260 1.041484690 C4 C 0.150954770 0.588039330 0.797987580 C5 C 0.202573480 0.628943380 0.776828110 C6 C 0.206540900 0.715828840 1.080785360 C7 C 0.311473240 0.550429460 0.968637180 C8 C 0.368851000 0.677922230 1.097617310 C9 C 0.307293480 0.629636680 0.808755070 C10 C 0.207281320 0.632960330 1.008654280 C11 C 0.198858160 0.709334140 0.702583320 C12 C 0.359988220 0.588881830 0.862219610 C13 C 0.205776680 0.406178700 0.894048610 C14 C 0.154153220 0.590780250 0.955487980 C15 C 0.354859890 0.501986430 0.939695340 C16 C 0.309733430 0.548931030 0.882939960 C17 C 0.205875710 0.243164830 0.894867290 C18 C 0.204558170 0.548698760 0.850445130 C19 C 0.153198770 0.325947470 0.878178830 C20 C 0.206297500 0.550199820 0.936093720 C21 C 0.366964380 0.155490780 0.945099040 C22 C 0.363202590 0.591627060 1.020519540 C23 C 0.362241070 0.325468890 0.942815220 C24 C 0.310953070 0.406329800 0.926568000 C25 C 0.310607840 0.242365700 0.927252890 C26 C 0.204244950 0.079918300 0.895161990 C27 C 0.307178320 0.718920700 1.114441030 C28 C 0.299391270 0.712341890 0.731101490 C29 C 0.304850910 0.074391930 0.926295630 N1 N 0.157116760 0.674389350 1.029396830 N2 N 0.150918160 0.669122410 0.724233430 N3 N 0.155264230 0.161276620 0.879619820 H1 H 0.080133600 0.501455810 0.854754690 H2 H 0.082173300 0.673801950 1.005835110 H3 H 0.070126300 0.587873340 0.773011870 H4 H 0.075990780 0.668551940 0.701462770 H5 H 0.440549790 0.590560210 0.885749730 H6 H 0.073324080 0.590610260 0.930482950 H7 H 0.435884620 0.502146910 0.964747790 H8 H 0.072369980 0.325817940 0.853191660 H9 H 0.443820340 0.593339600 1.046814170 H10 H 0.442842100 0.322547530 0.967753740 H11 H 0.080325570 0.162008540 0.856446790 H12 H 0.341422080 0.008987210 0.937927250 H13 H 0.335125470 0.744664350 0.712832710 H14 H 0.344104850 0.752232790 1.154881290 H15 H 0.150730750 0.738499510 0.661108800 H16 H 0.159495550 0.745896500 1.092566040 H17 H 0.156876610 0.020429460 0.880809830 O1 O 0.460175680 0.679281410 1.126868240 O2 O 0.458276760 0.153367950 0.973356410 O3 O 0.453822450 0.673891720 0.814078600 #END data_TH1_00455 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 15.5807 _cell_length_b 23.7145 _cell_length_c 11.4678 _cell_angle_alpha 90.0 _cell_angle_beta 45.2896 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.909384090 0.451014710 0.196052900 C2 C 1.069447360 0.224435390 0.154091190 C3 C 0.830518350 0.511961770 0.617584110 C4 C 1.070068070 0.372260080 0.022198350 C5 C 1.105896230 0.316947040 0.016888840 C6 C 0.922639920 0.614227610 0.609844750 C7 C 0.813301740 0.443032310 0.479873290 C8 C 0.799595960 0.530367930 0.767447960 C9 C 1.032611580 0.282831230 0.158207980 C10 C 0.904590270 0.545187780 0.474481770 C11 C 1.251109380 0.241873950 -0.136679590 C12 C 0.922814580 0.304684250 0.305307350 C13 C 0.784190520 0.441103020 0.263632600 C14 C 0.933314400 0.527324080 0.333081670 C15 C 0.772300150 0.388819740 0.458979840 C16 C 0.887703380 0.358660750 0.310720050 C17 C 0.624215320 0.448577500 0.276005880 C18 C 0.962135850 0.392477530 0.167915250 C19 C 0.742823810 0.461684700 0.198233470 C20 C 0.887779590 0.476800760 0.336972690 C21 C 0.423830160 0.400872820 0.501409200 C22 C 0.785357440 0.460536000 0.617769200 C23 C 0.593921770 0.394561320 0.482228220 C24 C 0.709656770 0.407313370 0.406491680 C25 C 0.549065800 0.414973290 0.418330830 C26 C 0.465231610 0.456628020 0.286066000 C27 C 0.851975660 0.584309390 0.751322330 C28 C 1.184911020 0.206897460 -0.005343000 C29 C 0.388373990 0.424567780 0.423142850 N1 N 0.948903020 0.595774940 0.474667000 N2 N 1.213912130 0.295331290 -0.127685960 N3 N 0.579821420 0.468610140 0.213414650 H1 H 0.966852010 0.477087360 0.085836640 H2 H 1.001885290 0.619482290 0.372139880 H3 H 1.127285190 0.398245160 -0.087555620 H4 H 1.266210640 0.319817310 -0.228651850 H5 H 0.868458610 0.277362190 0.411928340 H6 H 0.990553610 0.553280470 0.223269970 H7 H 0.714924200 0.362787870 0.569032280 H8 H 0.800086740 0.487657020 0.088454380 H9 H 0.728587490 0.435936220 0.729847880 H10 H 0.533821710 0.368809640 0.591940710 H11 H 0.633749550 0.492647990 0.111566300 H12 H 0.298241980 0.415840570 0.477746430 H13 H 1.216799190 0.164827110 -0.016376920 H14 H 0.832856880 0.600041150 0.856173870 H15 H 1.337074020 0.229588690 -0.256084890 H16 H 0.962340250 0.654374370 0.595559620 H17 H 0.440506340 0.474588360 0.226200140 O1 O 0.735188720 0.501990100 0.893399790 O2 O 0.356898170 0.371654670 0.625633140 O3 O 1.006829160 0.194037600 0.275993230 #END data_TH1_00456 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,-y,1/2-z 3 -x,1/2+y,1/2-z 4 1/2-x,1/2-y,+z 5 -x,-y,-z 6 1/2-x,+y,1/2+z 7 +x,1/2-y,1/2+z 8 1/2+x,1/2+y,-z _cell_length_a 13.3593 _cell_length_b 15.0157 _cell_length_c 27.878 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.402341040 0.251826020 0.914492790 C2 C 0.583416220 0.440833120 0.755171650 C3 C 0.561145050 0.373497910 1.032213990 C4 C 0.381352090 0.344263560 0.836707070 C5 C 0.428156390 0.389583760 0.798508040 C6 C 0.459940460 0.443578490 1.111088090 C7 C 0.555867080 0.299472300 0.955334280 C8 C 0.620705420 0.414449770 1.071508090 C9 C 0.533218630 0.393244580 0.795290760 C10 C 0.455974640 0.369916700 1.034511530 C11 C 0.414553530 0.475720580 0.726073690 C12 C 0.591136170 0.350989200 0.830783440 C13 C 0.450030850 0.159590270 0.910979170 C14 C 0.400251160 0.330913580 0.997045850 C15 C 0.596664760 0.257621220 0.909373150 C16 C 0.545584640 0.306729240 0.868092320 C17 C 0.455291730 -0.000095560 0.907012910 C18 C 0.440007940 0.303551040 0.870897610 C19 C 0.399787640 0.079521890 0.910420600 C20 C 0.450284940 0.296301670 0.958090020 C21 C 0.619786170 -0.081465620 0.900613120 C22 C 0.610131150 0.337562010 0.991935990 C23 C 0.609662260 0.084912930 0.904869540 C24 C 0.555613650 0.162686530 0.908196260 C25 C 0.560458510 0.002057500 0.904217630 C26 C 0.458824400 -0.160058790 0.903096800 C27 C 0.561130830 0.449165190 1.111113390 C28 C 0.515127300 0.481747930 0.720869070 C29 C 0.559998670 -0.162652300 0.900296900 N1 N 0.407976070 0.405339140 1.074193940 N2 N 0.371355560 0.431247990 0.763532870 N3 N 0.407075740 -0.081732640 0.906368400 H1 H 0.320881340 0.249400370 0.916640010 H2 H 0.332718670 0.402703350 1.075763290 H3 H 0.300214420 0.341833640 0.838860250 H4 H 0.296193010 0.428548270 0.765907620 H5 H 0.671821360 0.355032830 0.827285180 H6 H 0.319110010 0.328482720 0.999169080 H7 H 0.678001280 0.260049590 0.907231070 H8 H 0.318647370 0.077128850 0.912563200 H9 H 0.691148580 0.341357670 0.991251620 H10 H 0.690671190 0.084310220 0.902665990 H11 H 0.331821060 -0.083116400 0.908372920 H12 H 0.598784500 -0.225698500 0.897745660 H13 H 0.547038840 0.517416830 0.690832880 H14 H 0.600088180 0.479826450 1.140843280 H15 H 0.362648560 0.505666990 0.700957600 H16 H 0.414427110 0.468986990 1.140185980 H17 H 0.413155100 -0.219662580 0.902911850 O1 O 0.712446950 0.418236080 1.070166800 O2 O 0.711524160 -0.080986930 0.898156280 O3 O 0.674911250 0.444801140 0.751742260 #END data_TH1_00457 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 3/4-y,1/4+x,1/4+z 3 -x,1/2-y,+z 4 1/4+y,1/4-x,1/4+z 5 1/2+x,1/2+y,1/2+z 6 1/4-y,3/4+x,3/4+z 7 1/2-x,-y,1/2+z 8 3/4+y,3/4-x,3/4+z 9 -x,-y,-z 10 1/4+y,3/4-x,3/4-z 11 +x,1/2+y,-z 12 3/4-y,3/4+x,3/4-z 13 1/2-x,1/2-y,1/2-z 14 3/4+y,1/4-x,1/4-z 15 1/2+x,+y,1/2-z 16 1/4-y,1/4+x,1/4-z _cell_length_a 41.3282 _cell_length_b 41.3282 _cell_length_c 6.9128 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.396808990 -0.385912520 0.567674250 C2 C 0.368038960 -0.506355240 0.173022110 C3 C 0.329861530 -0.322448420 0.275675110 C4 C 0.382148000 -0.446762990 0.586019690 C5 C 0.375266180 -0.475578090 0.484858360 C6 C 0.287870170 -0.282419950 0.481368250 C7 C 0.372221370 -0.362713840 0.276084210 C8 C 0.307432350 -0.301183450 0.165541910 C9 C 0.375258040 -0.476112190 0.281275210 C10 C 0.330044900 -0.322511190 0.479279310 C11 C 0.361624120 -0.532139070 0.490474210 C12 C 0.382221750 -0.447441680 0.179654720 C13 C 0.429490100 -0.376339970 0.481735940 C14 C 0.351421050 -0.342772030 0.582229290 C15 C 0.396945400 -0.386255810 0.191361450 C16 C 0.388942610 -0.419295550 0.278145680 C17 C 0.485206910 -0.359852680 0.482499830 C18 C 0.388873420 -0.419090390 0.482604510 C19 C 0.456840540 -0.368142890 0.584416280 C20 C 0.372160510 -0.362541220 0.480543200 C21 C 0.515393730 -0.351239210 0.169863400 C22 C 0.351342080 -0.342921800 0.175845760 C23 C 0.457290600 -0.368424680 0.178048050 C24 C 0.429582500 -0.376521050 0.277275770 C25 C 0.485623680 -0.359937630 0.278908880 C26 C 0.540999020 -0.343332650 0.486627910 C27 C 0.286465080 -0.281189960 0.285754300 C28 C 0.361219500 -0.534301670 0.294983790 C29 C 0.543025670 -0.342932340 0.291085790 N1 N 0.308877180 -0.302337790 0.577123460 N2 N 0.368396840 -0.503828460 0.584470150 N3 N 0.513125200 -0.351486940 0.581367350 H1 H 0.396750300 -0.385768350 0.725423000 H2 H 0.309049990 -0.302421600 0.722808280 H3 H 0.382091130 -0.446608570 0.743148670 H4 H 0.368414240 -0.503390280 0.730135870 H5 H 0.382019410 -0.448651810 0.023014570 H6 H 0.351371080 -0.342636610 0.739359120 H7 H 0.397001380 -0.386399300 0.033851200 H8 H 0.456773330 -0.367999620 0.741545500 H9 H 0.350605210 -0.342305300 0.019139050 H10 H 0.458398950 -0.368254350 0.021379610 H11 H 0.512772160 -0.351442000 0.727041230 H12 H 0.565429030 -0.336369680 0.220376560 H13 H 0.355771800 -0.557053800 0.224872900 H14 H 0.269574740 -0.265175830 0.214230490 H15 H 0.356625040 -0.552635230 0.583448180 H16 H 0.272489880 -0.267751660 0.573059600 H17 H 0.561265680 -0.337236970 0.579059440 O1 O 0.306898670 -0.300785220 -0.011982200 O2 O 0.516241750 -0.351159330 -0.007632090 O3 O 0.367902730 -0.507312210 -0.004452500 #END data_TH1_00458 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 +x,-y,1/2+z 3 1/2+x,1/2+y,+z 4 1/2+x,1/2-y,1/2+z _cell_length_a 25.2149 _cell_length_b 35.4604 _cell_length_c 6.915 _cell_angle_alpha 90.0 _cell_angle_beta 134.8236 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.124953650 0.234503340 0.275243620 C2 C 0.123011540 0.090093790 0.663905240 C3 C 0.307145110 0.288509020 1.044292450 C4 C 0.125765840 0.161559200 0.258598350 C5 C 0.125251700 0.127009020 0.358195900 C6 C 0.424236660 0.322721460 1.145249080 C7 C 0.190529350 0.254172410 0.738509600 C8 C 0.368100220 0.306602800 1.314028580 C9 C 0.123574060 0.126355570 0.557353650 C10 C 0.308112230 0.288532330 0.843250520 C11 C 0.125960060 0.059200410 0.354036630 C12 C 0.122420350 0.160718420 0.656141040 C13 C 0.055944810 0.254089510 0.180694160 C14 C 0.250007990 0.271294130 0.588162000 C15 C 0.121853680 0.234066500 0.643383680 C16 C 0.122923010 0.194466090 0.559178710 C17 C -0.060595100 0.287703980 -0.124846100 C18 C 0.124606090 0.194725920 0.359157320 C19 C -0.000497790 0.270730800 -0.069577590 C20 C 0.192176450 0.254397540 0.538393680 C21 C -0.126076750 0.305484100 0.016487400 C22 C 0.247286370 0.271012420 0.987359150 C23 C -0.004478960 0.270440960 0.326308100 C24 C 0.054222270 0.253863220 0.380613850 C25 C -0.062989990 0.287673750 0.072446150 C26 C -0.177263610 0.321376510 -0.434086210 C27 C 0.426691600 0.323696990 1.347263020 C28 C 0.124366150 0.056595420 0.545310590 C29 C -0.182965410 0.322329400 -0.253489670 N1 N 0.367094570 0.305771940 0.899873750 N2 N 0.126402180 0.093147540 0.261411380 N3 N -0.118251570 0.304687740 -0.374480200 H1 H 0.126256640 0.234686360 0.120930030 H2 H 0.367672340 0.305755630 0.755723190 H3 H 0.127065940 0.161754200 0.104896910 H4 H 0.127606230 0.093681740 0.118922080 H5 H 0.121146480 0.159256640 0.809414890 H6 H 0.251282470 0.271469410 0.434392530 H7 H 0.120558760 0.233883570 0.797479940 H8 H 0.000819640 0.270910390 -0.223234010 H9 H 0.248183180 0.271479560 1.146391360 H10 H -0.007968010 0.270895850 0.473824580 H11 H -0.116423080 0.304676720 -0.515346740 H12 H -0.230353480 0.335753970 -0.306722560 H13 H 0.124059150 0.029313390 0.614447190 H14 H 0.472673400 0.337325650 1.539185770 H15 H 0.126972710 0.034633840 0.263582800 H16 H 0.467241240 0.335264100 1.166184300 H17 H -0.218962610 0.333735900 -0.635553310 O1 O 0.368279870 0.306872100 1.491997070 O2 O -0.129172890 0.305762080 0.185854880 O3 O 0.121578730 0.088932200 0.837596200 #END data_TH1_00459 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,-z _cell_length_a 22.299 _cell_length_b 13.8276 _cell_length_c 10.5093 _cell_angle_alpha 90.0 _cell_angle_beta 125.9135 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.250190630 0.792426080 0.265800370 C2 C 0.247359480 0.618389390 -0.239787770 C3 C 0.434329740 0.638848830 0.660884370 C4 C 0.248868400 0.813146290 0.019238110 C5 C 0.248193670 0.768144350 -0.101990320 C6 C 0.549645430 0.736500750 0.925130640 C7 C 0.317902600 0.644058240 0.403088850 C8 C 0.496032460 0.581255750 0.792772030 C9 C 0.248074390 0.666658770 -0.112462430 C10 C 0.433728040 0.740442140 0.668354570 C11 C 0.247005970 0.781698320 -0.331599580 C12 C 0.248646050 0.610501120 -0.000084370 C13 C 0.183040250 0.746181100 0.246343160 C14 C 0.374926980 0.794326060 0.542604910 C15 C 0.249992170 0.604713090 0.249066960 C16 C 0.249308010 0.654297780 0.118319030 C17 C 0.068535590 0.740796080 0.219772330 C18 C 0.249415270 0.756282710 0.127485610 C19 C 0.126809260 0.794566080 0.237828950 C20 C 0.317973270 0.746048610 0.412093940 C21 C 0.006566190 0.581733990 0.191510310 C22 C 0.375337850 0.591585360 0.525937870 C23 C 0.125972400 0.591829570 0.219611560 C24 C 0.182894850 0.644190040 0.237242830 C25 C 0.067723010 0.639205120 0.210552340 C26 C -0.046120610 0.737080020 0.193346230 C27 C 0.553602080 0.638748900 0.925440020 C28 C 0.246854450 0.684560490 -0.348360960 C29 C -0.050243070 0.639336960 0.183717210 N1 N 0.491860200 0.786752510 0.801306470 N2 N 0.247647840 0.823220230 -0.212728360 N3 N 0.011140990 0.787219700 0.210838540 H1 H 0.250277280 0.871114620 0.272818800 H2 H 0.491315660 0.859450320 0.806401330 H3 H 0.248957260 0.891523650 0.026274880 H4 H 0.247738670 0.895823590 -0.205004340 H5 H 0.248544910 0.532568580 -0.011383210 H6 H 0.374989930 0.872706890 0.549543650 H7 H 0.249911680 0.526143580 0.242065890 H8 H 0.126914860 0.872946070 0.244834250 H9 H 0.377439460 0.513321990 0.523822780 H10 H 0.123729890 0.513570760 0.212152330 H11 H 0.011835320 0.859915910 0.217463500 H12 H -0.096266020 0.601748830 0.169913020 H13 H 0.246344840 0.653900560 -0.443668990 H14 H 0.600058760 0.601072510 1.025213630 H15 H 0.246627560 0.831988130 -0.411092360 H16 H 0.591873470 0.780425600 1.022597430 H17 H -0.087788510 0.781085220 0.187783690 O1 O 0.497577960 0.492633680 0.788480640 O2 O 0.004867560 0.493112530 0.183288050 O3 O 0.247268770 0.530012780 -0.250894370 #END data_TH1_00460 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 33.0826 _cell_length_b 12.2167 _cell_length_c 19.1033 _cell_angle_alpha 90.0 _cell_angle_beta 47.3841 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.319398330 0.392499940 0.701941560 C2 C 0.364819470 0.096918730 0.418287530 C3 C 0.478606180 0.397382210 0.614334450 C4 C 0.315796540 0.351389400 0.573243080 C5 C 0.327489510 0.277324940 0.504921680 C6 C 0.530803070 0.593699410 0.586372990 C7 C 0.400465180 0.302667200 0.656964610 C8 C 0.533457170 0.392912890 0.584144760 C9 C 0.352297400 0.175689740 0.490127790 C10 C 0.453309400 0.498157280 0.628643070 C11 C 0.325567520 0.233453010 0.384475750 C12 C 0.365328280 0.148842730 0.544532640 C13 C 0.285122450 0.321750670 0.791524150 C14 C 0.401282930 0.501424180 0.657286340 C15 C 0.365274210 0.205168400 0.675962010 C16 C 0.353948070 0.221029380 0.611242910 C17 C 0.208665760 0.274421970 0.954600550 C18 C 0.329022480 0.322825500 0.625399070 C19 C 0.235068170 0.349413860 0.878746140 C20 C 0.375514880 0.404417380 0.671091190 C21 C 0.205561410 0.093037910 1.021009600 C22 C 0.451244060 0.299636730 0.629012220 C23 C 0.284192900 0.146860510 0.851576430 C24 C 0.310022900 0.219953110 0.777462350 C25 C 0.233014980 0.172778280 0.941547590 C26 C 0.131696760 0.228710270 1.118143910 C27 C 0.557373230 0.499634580 0.571392290 C28 C 0.349351680 0.134495720 0.366748390 C29 C 0.152854580 0.129693150 1.110366650 N1 N 0.480337590 0.594213480 0.614139830 N2 N 0.314724770 0.303529740 0.451259480 N3 N 0.158301660 0.299707100 1.043223710 H1 H 0.300169670 0.471030590 0.712828790 H2 H 0.462160510 0.666228500 0.624420960 H3 H 0.296645220 0.429621690 0.584108090 H4 H 0.296978570 0.376299230 0.461959550 H5 H 0.384403380 0.069987610 0.531434510 H6 H 0.382114040 0.579627600 0.668139190 H7 H 0.384477840 0.126760060 0.665085490 H8 H 0.215927900 0.427646140 0.889568470 H9 H 0.471813070 0.223410910 0.617403150 H10 H 0.301851760 0.067971620 0.843840460 H11 H 0.140954530 0.372482780 1.052403520 H12 H 0.130806810 0.075338360 1.170969130 H13 H 0.357405830 0.080878640 0.313437310 H14 H 0.597277720 0.501934120 0.549440710 H15 H 0.313786820 0.262759810 0.346923940 H16 H 0.547916160 0.673729120 0.577262730 H17 H 0.092607680 0.257346050 1.183928820 O1 O 0.556198290 0.305870810 0.571274760 O2 O 0.226129390 0.004019190 1.011064040 O3 O 0.386450920 0.007924950 0.404314950 #END data_TH1_00461 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,-y,1/2-z 3 -x,1/2+y,1/2-z 4 1/2-x,1/2-y,+z 5 -x,-y,-z 6 1/2-x,+y,1/2+z 7 +x,1/2-y,1/2+z 8 1/2+x,1/2+y,-z _cell_length_a 39.7451 _cell_length_b 6.9198 _cell_length_c 24.4579 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.585801680 0.036289670 0.619136630 C2 C 0.462548070 -0.347578390 0.553457810 C3 C 0.656315510 -0.250954290 0.512487750 C4 C 0.523844790 0.059823890 0.587012760 C5 C 0.494347700 -0.038749070 0.571262240 C6 C 0.701317090 -0.042781590 0.447890680 C7 C 0.611327950 -0.253315220 0.578878830 C8 C 0.679925230 -0.359479010 0.476686080 C9 C 0.493510090 -0.242044100 0.569994630 C10 C 0.656520800 -0.047625190 0.513976860 C11 C 0.436743420 -0.028294060 0.541311580 C12 C 0.522567770 -0.345998770 0.584682070 C13 C 0.593113900 -0.053988170 0.674883010 C14 C 0.634022690 0.053794030 0.548086650 C15 C 0.584909660 -0.339545280 0.617128380 C16 C 0.551379710 -0.250035560 0.600063040 C17 C 0.605959510 -0.060817840 0.770802980 C18 C 0.551883310 -0.045837990 0.601164780 C19 C 0.599670070 0.044829700 0.722578260 C20 C 0.611797180 -0.049116640 0.579990570 C21 C 0.612150910 -0.377155430 0.820905500 C22 C 0.633305780 -0.352059010 0.545563990 C23 C 0.598775910 -0.361063750 0.720930710 C24 C 0.592633470 -0.258191210 0.673823370 C25 C 0.605555250 -0.264196990 0.770306810 C26 C 0.618838060 -0.064298450 0.866873500 C27 C 0.702426600 -0.238050950 0.444534170 C28 C 0.434258650 -0.223366590 0.539221690 C29 C 0.618825380 -0.259858770 0.869196760 N1 N 0.679192800 0.051476520 0.481378990 N2 N 0.465715690 0.063164260 0.556774050 N3 N 0.612641950 0.034114560 0.819453580 H1 H 0.586176000 0.193838280 0.619975990 H2 H 0.679296190 0.196961750 0.482509790 H3 H 0.524228740 0.216752710 0.587852810 H4 H 0.466372210 0.208619280 0.557707480 H5 H 0.521109530 -0.502348380 0.583277510 H6 H 0.634386400 0.210723950 0.548935980 H7 H 0.584536570 -0.496855400 0.616285940 H8 H 0.600043270 0.201760620 0.723399520 H9 H 0.633782450 -0.508515110 0.543484420 H10 H 0.598649110 -0.517676660 0.721905100 H11 H 0.612918970 0.179644340 0.819714260 H12 H 0.623822070 -0.333527970 0.907342910 H13 H 0.410982720 -0.291444380 0.526818820 H14 H 0.720222410 -0.308377920 0.417640300 H15 H 0.416000470 0.066325430 0.530895230 H16 H 0.717830000 0.049796940 0.424326810 H17 H 0.623741470 0.025249130 0.902313670 O1 O 0.680130970 -0.536738110 0.474800400 O2 O 0.611921100 -0.554532890 0.821308560 O3 O 0.461318190 -0.524758470 0.552074390 #END data_TH1_00462 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 10.9609 _cell_length_b 10.5587 _cell_length_c 27.5499 _cell_angle_alpha 90.0 _cell_angle_beta 54.8353 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.990413550 0.486275530 0.072811490 C2 C 1.509188080 0.724013310 0.040783320 C3 C 0.641267680 0.678919800 0.231370010 C4 C 1.242195640 0.603485660 0.004474750 C5 C 1.366625110 0.660462770 -0.001571730 C6 C 0.403137080 0.793497400 0.237867320 C7 C 0.871275520 0.559997160 0.175109450 C8 C 0.524856460 0.743648690 0.287444040 C9 C 1.378490850 0.664194680 0.046632200 C10 C 0.632264210 0.675134940 0.182448970 C11 C 1.601174730 0.769642820 -0.062346190 C12 C 1.264267880 0.610199410 0.101100850 C13 C 0.991353110 0.354382190 0.095386230 C14 C 0.743278380 0.613470320 0.129496380 C15 C 1.009668650 0.491944290 0.162591600 C16 C 1.142740720 0.554554560 0.107084410 C17 C 0.985336760 0.127068180 0.098758590 C18 C 1.132202150 0.551436940 0.058324430 C19 C 0.983163560 0.241105690 0.072635570 C20 C 0.860891580 0.556881310 0.126310920 C21 C 0.998107490 0.009090390 0.175265490 C22 C 0.762817380 0.620221350 0.226757240 C23 C 1.003926970 0.245992820 0.169604820 C24 C 1.001812850 0.357387550 0.144167190 C25 C 0.995720420 0.128736640 0.147352080 C26 C 0.979108780 -0.100615870 0.101341070 C27 C 0.405106970 0.800582120 0.286499580 C28 C 1.619418910 0.776409230 -0.017792080 C29 C 0.988904450 -0.105648940 0.148117950 N1 N 0.512517590 0.732988630 0.187119890 N2 N 1.479189260 0.713703890 -0.055115630 N3 N 0.977261340 0.011533560 0.076958800 H1 H 0.982338950 0.483904590 0.035176740 H2 H 0.506298370 0.730162930 0.152061000 H3 H 1.234106530 0.601107070 -0.033000490 H4 H 1.470464330 0.710932750 -0.089546640 H5 H 1.276711370 0.614627220 0.137350920 H6 H 0.735282060 0.611085010 0.091997900 H7 H 1.017725900 0.494321040 0.200170640 H8 H 0.975111480 0.238777520 0.035150580 H9 H 0.766503450 0.624804950 0.265201970 H10 H 1.011821240 0.244060860 0.207051940 H11 H 0.969835820 0.010563050 0.042185980 H12 H 0.990096820 -0.195881280 0.166421580 H13 H 1.717194730 0.821298870 -0.024903260 H14 H 0.316908400 0.849148890 0.325991390 H15 H 1.681857240 0.808006880 -0.106151730 H16 H 0.315122140 0.835203440 0.236335550 H17 H 0.972181120 -0.184829160 0.080589110 O1 O 0.530729240 0.748010250 0.330581130 O2 O 1.007061450 0.008557000 0.217673120 O3 O 1.521559230 0.728255970 0.082291870 #END data_TH1_00463 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 -x,-y,-z 4 +x,-y,1/2+z _cell_length_a 6.9172 _cell_length_b 10.5315 _cell_length_c 70.5694 _cell_angle_alpha 90.0 _cell_angle_beta 138.2174 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.228238210 0.448880340 0.405402740 C2 C 0.632584270 -0.037015820 0.406706900 C3 C -0.000614660 0.629286230 0.335869570 C4 C 0.209883290 0.203254720 0.405391980 C5 C 0.313498660 0.087009240 0.405722450 C6 C -0.540672230 0.743246360 0.291206380 C7 C 0.332179870 0.514739490 0.380364160 C8 C -0.064753230 0.689739040 0.312605300 C9 C 0.521692260 0.084986570 0.406351470 C10 C -0.206785930 0.629193670 0.335513350 C11 C 0.307996330 -0.141313850 0.405729540 C12 C 0.625427450 0.200778060 0.406644470 C13 C 0.510023330 0.515525990 0.431565490 C14 C -0.143617010 0.571601270 0.357689400 C15 C 0.613046020 0.447737530 0.406561940 C16 C 0.524537890 0.314323740 0.406321510 C17 C 0.840117110 0.629770180 0.475754480 C18 C 0.315466250 0.315020310 0.405692060 C19 C 0.567667100 0.571991160 0.452971510 C20 C 0.123211640 0.515319580 0.379748550 C21 C 1.338402030 0.690483160 0.500569960 C22 C 0.270151330 0.571001330 0.358702310 C23 C 0.985007690 0.571375290 0.454463530 C24 C 0.719207620 0.514942630 0.432209790 C25 C 1.050341770 0.629852410 0.476653770 C26 C 1.167214230 0.744208340 0.519992340 C27 C -0.352261310 0.746664320 0.290257400 C28 C 0.507927400 -0.149914630 0.406335140 C29 C 1.378784880 0.747624580 0.522145880 N1 N -0.473064450 0.686622860 0.313014880 N2 N 0.211763810 -0.027092500 0.405428520 N3 N 0.905016630 0.687402560 0.497620590 H1 H 0.066918440 0.449359010 0.404915490 H2 H -0.620259740 0.686446620 0.312803580 H3 H 0.049190580 0.203774260 0.404905750 H4 H 0.062786660 -0.025420900 0.404976770 H5 H 0.785596850 0.195992610 0.407125930 H6 H -0.304236990 0.572054650 0.357212990 H7 H 0.774104520 0.447258890 0.407046120 H8 H 0.406925290 0.572458650 0.452478740 H9 H 0.424144510 0.572690820 0.358350290 H10 H 1.151454140 0.573063580 0.455779720 H11 H 0.754269980 0.687232720 0.496933550 H12 H 1.583971280 0.793314400 0.540111150 H13 H 0.579703170 -0.241714850 0.406559000 H14 H -0.412188970 0.792189070 0.272708630 H15 H 0.212994320 -0.224113040 0.405449800 H16 H -0.755151030 0.785011630 0.274803810 H17 H 1.193241220 0.786129830 0.535807520 O1 O 0.112086860 0.690785500 0.312525650 O2 O 1.524542860 0.691588760 0.501736230 O3 O 0.814012100 -0.040772450 0.407246380 #END data_TH1_00464 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 14.7138 _cell_length_b 22.2542 _cell_length_c 15.812 _cell_angle_alpha 90.0 _cell_angle_beta 32.6162 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.078318270 0.800094110 0.188818570 C2 C 0.362561110 0.919200720 0.259453080 C3 C -0.413633740 0.882720300 0.569809430 C4 C 0.322852360 0.860428750 0.064784190 C5 C 0.387726000 0.888924010 0.086631480 C6 C -0.542587380 0.934307580 0.523833630 C7 C -0.187494590 0.830555440 0.463825780 C8 C -0.584176250 0.910404270 0.706488450 C9 C 0.295432680 0.889299430 0.234999920 C10 C -0.318588020 0.882372400 0.420141680 C11 C 0.609692740 0.945034600 -0.020256930 C12 C 0.137121830 0.860799880 0.361643150 C13 C 0.041997280 0.736896100 0.250312390 C14 C -0.157010990 0.855985500 0.291368010 C15 C -0.094783810 0.800156020 0.464242350 C16 C 0.073603230 0.832968360 0.340540020 C17 C 0.047754410 0.629014810 0.247390420 C18 C 0.167581590 0.832915460 0.190929970 C19 C 0.091889280 0.683850660 0.173997940 C20 C -0.093368260 0.830506210 0.314146360 C21 C -0.093139020 0.570837010 0.474933980 C22 C -0.345177010 0.856327710 0.589376640 C23 C -0.095006000 0.683331700 0.471405200 C24 C -0.052051710 0.736894320 0.399956290 C25 C -0.045860190 0.628384650 0.396382930 C26 C 0.055036880 0.520980820 0.242016800 C27 C -0.640464700 0.936154340 0.670696860 C28 C 0.527467770 0.947029790 0.119215550 C29 C -0.034721760 0.517226180 0.385051340 N1 N -0.386286840 0.908381800 0.401245810 N2 N 0.543465480 0.917019660 -0.037769830 N3 N 0.095928390 0.574870620 0.173851520 H1 H 0.150878840 0.800070640 0.073363520 H2 H -0.318059620 0.908081240 0.294051600 H3 H 0.395084450 0.860396480 -0.050196930 H4 H 0.609282420 0.916698890 -0.143825920 H5 H 0.069204860 0.861887450 0.474350250 H6 H -0.084689340 0.855951760 0.176344550 H7 H -0.167240070 0.800183810 0.579525360 H8 H 0.164154470 0.683842970 0.059001180 H9 H -0.421515980 0.857328070 0.706060500 H10 H -0.166979510 0.681320270 0.586030540 H11 H 0.162904840 0.575427480 0.067247090 H12 H -0.065100230 0.473906200 0.435865590 H13 H 0.583206930 0.969551100 0.129307760 H14 H -0.763595290 0.956998210 0.765248560 H15 H 0.732277150 0.965439500 -0.125697780 H16 H -0.582256580 0.953193910 0.495006890 H17 H 0.099505230 0.481657200 0.173514170 O1 O -0.668991650 0.911174630 0.837894300 O2 O -0.174751700 0.569343250 0.604829400 O3 O 0.283995400 0.920034260 0.387907850 #END data_TH1_00465 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,+y,1/2-z 4 1/2-x,1/2-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,-y,1/2+z 8 1/2+x,1/2+y,1/2-z _cell_length_a 17.8607 _cell_length_b 11.411 _cell_length_c 24.253 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.891991270 0.544097000 0.338217080 C2 C 0.598970830 0.691920280 0.414230230 C3 C 1.007421170 0.876102610 0.341347610 C4 C 0.780427740 0.516549530 0.405190860 C5 C 0.709196310 0.555087200 0.422495160 C6 C 1.145291020 0.901479550 0.393872560 C7 C 0.903337660 0.752724150 0.315399230 C8 C 1.044041150 0.993128590 0.340789010 C9 C 0.674081820 0.650502340 0.396344540 C10 C 1.041241360 0.779813880 0.367713250 C11 C 0.603592690 0.534896270 0.483275130 C12 C 0.711068620 0.707131780 0.352585800 C13 C 0.879142780 0.522956810 0.276743480 C14 C 1.006015720 0.669234320 0.367978790 C15 C 0.828299100 0.720674910 0.289200440 C16 C 0.780593180 0.669642830 0.335642810 C17 C 0.882202530 0.417722360 0.191027960 C18 C 0.815233380 0.573709140 0.362254250 C19 C 0.897961110 0.423223790 0.247936250 C20 C 0.937907810 0.656745890 0.342023870 C21 C 0.830869460 0.507814070 0.103986530 C22 C 0.937802110 0.860585210 0.315179850 C23 C 0.829196540 0.613334260 0.194538950 C24 C 0.844538220 0.618861600 0.250083330 C25 C 0.847760690 0.512607550 0.163981510 C26 C 0.885849880 0.310771110 0.105627540 C27 C 1.115822750 0.997564590 0.369294830 C28 C 0.566765900 0.626004370 0.459913980 C29 C 0.852856580 0.398844310 0.077144940 N1 N 1.109754000 0.795353930 0.393431950 N2 N 0.672668800 0.499548510 0.465555040 N3 N 0.900414450 0.318715950 0.160848260 H1 H 0.918692100 0.470079690 0.358766420 H2 H 1.133852380 0.726336020 0.412271310 H3 H 0.807044640 0.442828590 0.425649360 H4 H 0.697900150 0.431299530 0.484209150 H5 H 0.682547350 0.780304840 0.333317910 H6 H 1.032590690 0.595482650 0.388442400 H7 H 0.801640960 0.794586240 0.268685260 H8 H 0.924561200 0.349515540 0.268416720 H9 H 0.913240570 0.936429190 0.295251460 H10 H 0.802739420 0.684870450 0.172510960 H11 H 0.925056220 0.250926990 0.180284770 H12 H 0.842077110 0.389906500 0.033464540 H13 H 0.512162680 0.651865880 0.474869530 H14 H 1.145308830 1.080319300 0.370362580 H15 H 0.580561680 0.484888010 0.517236890 H16 H 1.198537310 0.903082600 0.415238970 H17 H 0.902571140 0.229192160 0.086397650 O1 O 1.015448350 1.078160870 0.318038870 O2 O 0.800888950 0.589633630 0.079652470 O3 O 0.567439770 0.774969010 0.391968970 #END data_TH1_00466 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,+y,1/2-z 4 1/2-x,1/2-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,-y,1/2+z 8 1/2+x,1/2+y,1/2-z _cell_length_a 40.1195 _cell_length_b 6.9172 _cell_length_c 31.5753 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.557069290 0.245298060 0.124185190 C2 C 0.674470380 -0.150102350 0.187275970 C3 C 0.481235040 -0.042681130 0.197675550 C4 C 0.616514160 0.263125310 0.155929840 C5 C 0.644597060 0.161789400 0.171031370 C6 C 0.433715330 0.165278160 0.243201410 C7 C 0.529200630 -0.044694630 0.151446670 C8 C 0.455817110 -0.151459260 0.222312740 C9 C 0.644996640 -0.041667250 0.171428120 C10 C 0.481471370 0.160778820 0.197178290 C11 C 0.699841130 0.166931820 0.200572460 C12 C 0.616932800 -0.142983840 0.156523850 C13 C 0.552699950 0.158278680 0.080066140 C14 C 0.505688680 0.262438810 0.173699290 C15 C 0.557178320 -0.130775450 0.124587120 C16 C 0.589501450 -0.044322100 0.141774880 C17 C 0.545183430 0.157104300 0.004615990 C18 C 0.589424080 0.160006840 0.141546200 C19 C 0.548976150 0.259941210 0.042869540 C20 C 0.529157730 0.159633560 0.151214090 C21 C 0.541217060 -0.156379240 -0.035774130 C22 C 0.505544260 -0.143673250 0.174379070 C23 C 0.549053710 -0.146179170 0.042893780 C24 C 0.552756700 -0.046052110 0.080259760 C25 C 0.545196870 -0.046369130 0.004369170 C26 C 0.537648450 0.159289450 -0.070942860 C27 C 0.432095170 -0.030126900 0.245019990 C28 C 0.701836210 -0.028450900 0.201813880 C29 C 0.537441270 -0.036196330 -0.073382400 N1 N 0.457517650 0.259769150 0.220136600 N2 N 0.672248030 0.261102400 0.185727880 N3 N 0.541379690 0.254936820 -0.033344560 H1 H 0.557023080 0.402946550 0.124018570 H2 H 0.457733210 0.405348390 0.219735230 H3 H 0.616457390 0.420154570 0.155759580 H4 H 0.671907090 0.406678180 0.185417220 H5 H 0.618020220 -0.299533180 0.157250920 H6 H 0.505652390 0.419468320 0.173524100 H7 H 0.557223560 -0.288185500 0.124756770 H8 H 0.548928980 0.416970930 0.042714980 H9 H 0.504685850 -0.300234830 0.175411560 H10 H 0.548955110 -0.302784510 0.041636720 H11 H 0.541377090 0.400528520 -0.033093790 H12 H 0.534437260 -0.107638780 -0.103610870 H13 H 0.724014720 -0.098705590 0.213742710 H14 H 0.412961600 -0.100637880 0.263557630 H15 H 0.719914320 0.259675790 0.211226920 H16 H 0.416314480 0.257788750 0.259852850 H17 H 0.534878500 0.250956260 -0.098532040 O1 O 0.455199780 -0.328836440 0.223156750 O2 O 0.541152700 -0.333788940 -0.036647850 O3 O 0.675296860 -0.327470360 0.187892240 #END data_TH1_00467 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 +x,-y,1/2+z 3 1/2+x,1/2+y,+z 4 1/2+x,1/2-y,1/2+z _cell_length_a 18.8519 _cell_length_b 19.535 _cell_length_c 11.1722 _cell_angle_alpha 90.0 _cell_angle_beta 58.014 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.328436290 1.308231200 0.145963780 C2 C 0.025491660 1.441082480 0.250873420 C3 C 0.227064570 1.112877080 0.343157440 C4 C 0.250162420 1.375310940 0.050300770 C5 C 0.175366000 1.407091850 0.080001190 C6 C 0.297524230 0.990289900 0.201832440 C7 C 0.227651890 1.236516730 0.344021630 C8 C 0.188871390 1.047415560 0.417620220 C9 C 0.104705800 1.407722360 0.218279120 C10 C 0.297248060 1.113390140 0.204393730 C11 C 0.098659050 1.469412850 -0.001132500 C12 C 0.109655010 1.376137380 0.326838110 C13 C 0.345090090 1.343864890 0.250436540 C14 C 0.332962150 1.175768440 0.134806200 C15 C 0.198715720 1.308681270 0.402439260 C16 C 0.182602920 1.345092250 0.298045470 C17 C 0.424346220 1.404472060 0.328266010 C18 C 0.253109280 1.344827840 0.158722780 C19 C 0.419313720 1.373534750 0.218967180 C20 C 0.298130580 1.236312800 0.204671790 C21 C 0.359212480 1.437559420 0.583632700 C22 C 0.192879970 1.175585420 0.411776700 C23 C 0.279661060 1.374351050 0.496351880 C24 C 0.274635590 1.344129300 0.389811820 C25 C 0.354650850 1.405089660 0.467504650 C26 C 0.504878470 1.465148080 0.403918030 C27 C 0.230083780 0.986207770 0.335119040 C28 C 0.028515190 1.471837580 0.129395160 C29 C 0.440245000 1.467509420 0.539939710 N1 N 0.330749950 1.051597350 0.137134250 N2 N 0.170302220 1.438201930 -0.026620850 N3 N 0.498063720 1.434755970 0.300196870 H1 H 0.382813270 1.308039880 0.038449020 H2 H 0.380969500 1.052084960 0.037846570 H3 H 0.304339690 1.375106840 -0.056777920 H4 H 0.220936090 1.437686140 -0.125485580 H5 H 0.054173150 1.377497970 0.432135550 H6 H 0.387125740 1.175602790 0.027713340 H7 H 0.144418630 1.308867680 0.509789170 H8 H 0.473467280 1.373331290 0.111864840 H9 H 0.138858160 1.173448860 0.518564080 H10 H 0.227148340 1.375679210 0.604610060 H11 H 0.547855010 1.434253860 0.200491830 H12 H 0.447602800 1.491927800 0.619605570 H13 H -0.027198430 1.496917170 0.146169880 H14 H 0.205249590 0.936919070 0.383408890 H15 H 0.102092380 1.491974950 -0.092628650 H16 H 0.328965750 0.945390730 0.138922150 H17 H 0.565526680 1.487112970 0.369472890 O1 O 0.127660560 1.045894490 0.538586210 O2 O 0.299149400 1.438609620 0.705717470 O3 O -0.036801410 1.442157350 0.370734860 #END data_TH1_00468 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,-y,1/2-z 3 -x,1/2+y,1/2-z 4 1/2-x,1/2-y,+z 5 -x,-y,-z 6 1/2-x,+y,1/2+z 7 +x,1/2-y,1/2+z 8 1/2+x,1/2+y,-z _cell_length_a 20.3061 _cell_length_b 18.888 _cell_length_c 13.5295 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.276197490 0.999197720 0.268285740 C2 C 0.034009000 1.071045230 0.064435390 C3 C 0.410593020 1.140552190 0.119852130 C4 C 0.153434940 1.035916650 0.276541320 C5 C 0.095505700 1.053098550 0.224326080 C6 C 0.494605090 1.229455920 0.225425700 C7 C 0.325682630 1.050998130 0.119580060 C8 C 0.455648100 1.187901300 0.063835630 C9 C 0.094805310 1.053021490 0.120300230 C10 C 0.410066880 1.140291690 0.223879370 C11 C -0.018580370 1.087253340 0.226156460 C12 C 0.152818550 1.035536500 0.068906190 C13 C 0.293508490 0.926944740 0.224703920 C14 C 0.367142630 1.095163800 0.276237780 C15 C 0.276201950 0.998674920 0.076011200 C16 C 0.209403620 1.018755910 0.119744780 C17 C 0.323083040 0.803848650 0.225653910 C18 C 0.209438770 1.019027740 0.224212020 C19 C 0.308043470 0.866579160 0.277442870 C20 C 0.325650980 1.051254270 0.224046850 C21 C 0.339049680 0.736972190 0.066216480 C22 C 0.367612900 1.095077160 0.068601470 C23 C 0.308207640 0.865345800 0.069814730 C24 C 0.293520650 0.926620290 0.120236530 C25 C 0.323266050 0.802808150 0.121633890 C26 C 0.352712480 0.680587660 0.228323700 C27 C 0.497577070 1.232304190 0.125494910 C28 C -0.022580240 1.088173020 0.126235490 C29 C 0.353752900 0.675995070 0.128432390 N1 N 0.452418350 1.185104220 0.274112140 N2 N 0.038344090 1.070343790 0.274701500 N3 N 0.337927990 0.742225950 0.276450490 H1 H 0.276196260 0.999420110 0.348886410 H2 H 0.451959820 1.184829790 0.348546250 H3 H 0.153455630 1.036133940 0.356825530 H4 H 0.038958340 1.070369310 0.349134030 H5 H 0.150668050 1.035967020 -0.011147680 H6 H 0.367124150 1.095367400 0.356522130 H7 H 0.276204290 0.998458520 -0.004467620 H8 H 0.308042210 0.866819900 0.357726950 H9 H 0.369215900 1.096537020 -0.011457690 H10 H 0.308771920 0.862804790 -0.010223370 H11 H 0.337768700 0.743091570 0.350878590 H12 H 0.365643250 0.626456760 0.092528850 H13 H -0.068338150 1.101776540 0.089996040 H14 H 0.531485280 1.267968080 0.089142410 H15 H -0.060090240 1.099812210 0.273282840 H16 H 0.525359650 1.262029280 0.272449040 H17 H 0.363496010 0.635866050 0.275754970 O1 O 0.456832100 1.188919640 -0.026862490 O2 O 0.339487900 0.734993460 -0.024465620 O3 O 0.032408150 1.071297960 -0.026258750 #END data_TH1_00469 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,1/2+z 3 1/2-x,+y,1/2+z 4 1/2+x,-y,+z _cell_length_a 12.3999 _cell_length_b 17.0598 _cell_length_c 13.4712 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.842805410 0.742849670 0.905396550 C2 C 0.570706010 0.532163080 0.678641950 C3 C 0.771684210 0.960702300 0.756585290 C4 C 0.696378760 0.634619960 0.902237700 C5 C 0.631550570 0.584273300 0.844537490 C6 C 0.712100480 1.094337300 0.862269690 C7 C 0.823776750 0.824277020 0.756386660 C8 C 0.748347370 1.033804340 0.700432740 C9 C 0.638654000 0.584990860 0.740264690 C10 C 0.764060910 0.958526760 0.860794180 C11 C 0.495855860 0.483793150 0.835746700 C12 C 0.711475730 0.636744460 0.694181880 C13 C 0.955773360 0.722743410 0.867998500 C14 C 0.786391410 0.888886710 0.913281500 C15 C 0.857467130 0.745324300 0.712785920 C16 C 0.774808200 0.685926650 0.750377650 C17 C 1.142838800 0.687498520 0.879635340 C18 C 0.766888070 0.684614690 0.855031050 C19 C 1.043738260 0.704744900 0.926081840 C20 C 0.815824790 0.822887090 0.861035870 C21 C 1.256004880 0.670533540 0.725686600 C22 C 0.801956340 0.892299960 0.705282750 C23 C 1.060586460 0.707224330 0.718148740 C24 C 0.963800870 0.724076400 0.763352010 C25 C 1.151921460 0.688618940 0.775499160 C26 C 1.330042130 0.652197730 0.893010750 C27 C 0.717915490 1.100388430 0.762162470 C28 C 0.498728700 0.481551550 0.735278820 C29 C 1.344228110 0.652246630 0.793319910 N1 N 0.734247530 1.025933870 0.911077380 N2 N 0.559794530 0.533292290 0.889677970 N3 N 1.232862150 0.669176250 0.935882260 H1 H 0.836655470 0.741814720 0.986137940 H2 H 0.728845160 1.024244570 0.985641630 H3 H 0.690275920 0.633609610 0.982663940 H4 H 0.554840630 0.532880750 0.964297460 H5 H 0.715017580 0.635881680 0.613787370 H6 H 0.780275800 0.887828240 0.993705990 H7 H 0.863601110 0.746361880 0.632166290 H8 H 1.037586910 0.703724280 1.006504740 H9 H 0.807094090 0.895896990 0.625083040 H10 H 1.070225100 0.707593860 0.638172710 H11 H 1.226179830 0.668410020 1.010383010 H12 H 1.422135900 0.638569870 0.761645980 H13 H 0.447115790 0.441728470 0.694714360 H14 H 0.699891890 1.155337260 0.725716820 H15 H 0.442934560 0.446639810 0.879089510 H16 H 0.689642860 1.143152700 0.909347870 H17 H 1.394615630 0.638760000 0.944418710 O1 O 0.754514160 1.036880550 0.609573790 O2 O 1.265568810 0.671225670 0.634997790 O3 O 0.575691260 0.531929360 0.587638670 #END data_TH1_00470 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,1/2+z 3 1/2-x,+y,1/2+z 4 1/2+x,-y,+z _cell_length_a 14.7658 _cell_length_b 14.4416 _cell_length_c 13.8208 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.249921660 0.785627300 0.793728230 C2 C -0.049450170 0.606537390 0.990610110 C3 C 0.474177070 0.651604820 0.936584310 C4 C 0.098173670 0.696143470 0.784299090 C5 C 0.026568580 0.653259210 0.834774370 C6 C 0.614364230 0.570117800 0.831716960 C7 C 0.332495510 0.735180520 0.938392040 C8 C 0.549349940 0.606630160 0.990599230 C9 C 0.025700640 0.651549270 0.936593770 C10 C 0.473303890 0.653311470 0.834765240 C11 C -0.114439390 0.569972850 0.831728890 C12 C 0.097409690 0.693291570 0.987538590 C13 C 0.249925150 0.882543520 0.838020150 C14 C 0.401681310 0.696166880 0.784292750 C15 C 0.249925650 0.783404630 0.981938600 C16 C 0.167354240 0.735174980 0.938396040 C17 C 0.249975860 1.048815580 0.839874230 C18 C 0.167398190 0.736411260 0.836137400 C19 C 0.249947490 0.964878180 0.787764430 C20 C 0.332445510 0.736413230 0.836133860 C21 C 0.250006520 1.136712510 0.997444250 C22 C 0.402458160 0.693324900 0.987532010 C23 C 0.249950310 0.963380870 0.991018970 C24 C 0.249927380 0.881390470 0.940280290 C25 C 0.249976430 1.048635960 0.941712670 C26 C 0.250045510 1.215341560 0.840048780 C27 C 0.619317630 0.566054780 0.929481830 C28 C -0.119386040 0.565903680 0.929493950 C29 C 0.250049350 1.220022880 0.937926360 N1 N 0.543974890 0.612194220 0.784825250 N2 N -0.044082140 0.612104300 0.784835610 N3 N 0.250010960 1.132821780 0.791548180 H1 H 0.249921860 0.786555150 0.714831180 H2 H 0.543212700 0.613498030 0.711972690 H3 H 0.098201700 0.697080750 0.705712010 H4 H -0.043319950 0.613404990 0.711982980 H5 H 0.094752350 0.690789510 1.065876580 H6 H 0.401652820 0.697107710 0.705705650 H7 H 0.249928730 0.782471400 1.060716260 H8 H 0.249953790 0.965778050 0.709176860 H9 H 0.405127930 0.690837500 1.065870100 H10 H 0.249958550 0.965595170 1.069417840 H11 H 0.250011500 1.132786990 0.718678300 H12 H 0.250085590 1.286388020 0.974189200 H13 H -0.175940580 0.532064740 0.964464400 H14 H 0.675896670 0.532257260 0.964450380 H15 H -0.165742530 0.540199930 0.785142330 H16 H 0.665684740 0.540377740 0.785129080 H17 H 0.250075310 1.276469750 0.794634450 O1 O 0.551329840 0.604395000 1.079358380 O2 O 0.250035720 1.138010770 1.086248840 O3 O -0.051423260 0.604293760 1.079369170 #END data_TH1_00471 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 14.9236 _cell_length_b 15.8291 _cell_length_c 25.2635 _cell_angle_alpha 90.0 _cell_angle_beta 111.0624 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.173683700 0.479983880 0.878679130 C2 C 0.269839220 0.178980580 0.779431100 C3 C 0.409813310 0.482949880 1.039306570 C4 C 0.201520660 0.407772660 0.793886220 C5 C 0.225175450 0.333287130 0.771215940 C6 C 0.520271810 0.627665260 1.078414270 C7 C 0.278254530 0.413340460 0.966890390 C8 C 0.490116600 0.479436190 1.095085880 C9 C 0.244821640 0.257920600 0.802894930 C10 C 0.389529550 0.557442460 1.006709780 C11 C 0.252201080 0.261978610 0.694227660 C12 C 0.240556910 0.257839940 0.857641960 C13 C 0.089188380 0.450671280 0.894646780 C14 C 0.313192770 0.560061320 0.953878170 C15 C 0.209695990 0.341509390 0.938103820 C16 C 0.217485960 0.330478660 0.879837640 C17 C -0.069106580 0.454919410 0.898641070 C18 C 0.197909360 0.405738850 0.847575860 C19 C 0.001588210 0.490404520 0.880454110 C20 C 0.258646850 0.488553060 0.934579150 C21 C -0.124588800 0.342017590 0.950231460 C22 C 0.352786550 0.410902210 1.018446270 C23 C 0.039616870 0.340890970 0.944646360 C24 C 0.108702830 0.375435940 0.926935080 C25 C -0.050597460 0.380026060 0.930815050 C26 C -0.227939270 0.460420660 0.902119830 C27 C 0.543575460 0.558122010 1.111833040 C28 C 0.271867250 0.187467710 0.722427570 C29 C -0.214780200 0.388604890 0.933142900 N1 N 0.445776930 0.628243570 1.027348330 N2 N 0.229450350 0.333178700 0.717356640 N3 N -0.157949490 0.493296220 0.885098820 H1 H 0.158591890 0.538032650 0.853769440 H2 H 0.431134230 0.681477590 1.003954230 H3 H 0.186485910 0.465607780 0.769089340 H4 H 0.215371600 0.387177510 0.694766040 H5 H 0.256072200 0.198816180 0.880942280 H6 H 0.298133820 0.617868220 0.929051550 H7 H 0.224772640 0.283549880 0.962977410 H8 H -0.013418950 0.548227840 0.855644840 H9 H 0.370248330 0.354551720 1.044555100 H10 H 0.051624020 0.283318340 0.969466990 H11 H -0.171037390 0.546880710 0.862074100 H12 H -0.271559110 0.364186550 0.945969550 H13 H 0.289638450 0.132239170 0.702976140 H14 H 0.602941750 0.559660380 1.152020000 H15 H 0.253339780 0.269495050 0.651858070 H16 H 0.559146040 0.686674580 1.090142790 H17 H -0.294430930 0.495885030 0.889029490 O1 O 0.508960300 0.415084840 1.124128870 O2 O -0.109826190 0.276772780 0.978332350 O3 O 0.287236220 0.112645630 0.806390070 #END data_TH1_00472 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 3/4-y,1/4+x,1/4+z 3 -x,1/2-y,+z 4 1/4+y,1/4-x,1/4+z 5 1/2+x,1/2+y,1/2+z 6 1/4-y,3/4+x,3/4+z 7 1/2-x,-y,1/2+z 8 3/4+y,3/4-x,3/4+z 9 -x,-y,-z 10 1/4+y,3/4-x,3/4-z 11 +x,1/2+y,-z 12 3/4-y,3/4+x,3/4-z 13 1/2-x,1/2-y,1/2-z 14 3/4+y,1/4-x,1/4-z 15 1/2+x,+y,1/2-z 16 1/4-y,1/4+x,1/4-z _cell_length_a 41.5904 _cell_length_b 41.5904 _cell_length_c 6.9193 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C -0.123930160 0.138441830 0.684386760 C2 C -0.172775370 0.024956280 1.072974320 C3 C -0.032405910 0.148005950 0.972029650 C4 C -0.148825160 0.081471840 0.663194060 C5 C -0.160502180 0.054308270 0.762897550 C6 C 0.024567970 0.154968140 0.764016220 C7 C -0.090113750 0.141494260 0.974181400 C8 C -0.001723250 0.151187480 1.080690580 C9 C -0.160519730 0.053467900 0.966253150 C10 C -0.032885120 0.148478430 0.768652190 C11 C -0.183614090 0.001322330 0.754621940 C12 C -0.148699170 0.080155360 1.069122830 C13 C -0.143961000 0.165444860 0.773286730 C14 C -0.062120860 0.145446750 0.667103380 C15 C -0.123696460 0.137489540 1.060309020 C16 C -0.137291820 0.106686930 0.972055450 C17 C -0.178224780 0.211912200 0.777730340 C18 C -0.137411530 0.107222060 0.767809720 C19 C -0.160867190 0.188544270 0.673272280 C20 C -0.090259560 0.142008580 0.769935380 C21 C -0.196524370 0.236200900 1.092852660 C22 C -0.061556730 0.144457790 1.073051620 C23 C -0.160801400 0.187767880 1.079247050 C24 C -0.143845260 0.164942720 0.977536420 C25 C -0.178309680 0.211682450 0.981142040 C26 C -0.212533470 0.258457430 0.778820610 C27 C 0.026703470 0.154704340 0.959338090 C28 C -0.184305680 -0.001029750 0.949816220 C29 C -0.213614750 0.259593620 0.974342540 N1 N -0.004159160 0.151972390 0.669632150 N2 N -0.172142670 0.028006230 0.662053670 N3 N -0.195474210 0.235477950 0.681577830 H1 H -0.124026780 0.138840340 0.526801610 H2 H -0.004558350 0.152304600 0.524112100 H3 H -0.148916150 0.081878300 0.506228450 H4 H -0.172105720 0.028658840 0.516553220 H5 H -0.149036490 0.078757940 1.225549970 H6 H -0.062228740 0.145842290 0.510137010 H7 H -0.123597650 0.137090430 1.217655700 H8 H -0.160956680 0.188935700 0.516305260 H9 H -0.060375150 0.144187240 1.229547850 H10 H -0.161349490 0.188250020 1.235851220 H11 H -0.195379530 0.235596920 0.536027110 H12 H -0.227328680 0.278081100 1.047069730 H13 H -0.193528960 -0.022466390 1.018785030 H14 H 0.049792780 0.157123720 1.029765150 H15 H -0.192077520 -0.017727490 0.660774410 H16 H 0.045416330 0.157556820 0.671492290 H17 H -0.225071750 0.275624360 0.688382170 O1 O -0.000803260 0.150823630 1.257994080 O2 O -0.196890130 0.236413140 1.270237420 O3 O -0.172982960 0.023756900 1.250226520 #END data_TH1_00473 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 6.914 _cell_length_b 20.337 _cell_length_c 58.4244 _cell_angle_alpha 90.0 _cell_angle_beta 126.5334 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.234005230 0.277843430 0.905954260 C2 C -0.157074340 0.530038240 0.906044530 C3 C -0.412330760 0.184874290 0.835375140 C4 C 0.254175650 0.405013230 0.906011360 C5 C 0.153856920 0.465357960 0.906030310 C6 C -0.428127280 0.125578350 0.791272530 C7 C -0.188077120 0.244173600 0.879954750 C8 C -0.641210740 0.153738840 0.811721940 C9 C -0.049716390 0.466701970 0.906022560 C10 C -0.207354380 0.184625530 0.835656340 C11 C 0.161077530 0.583586270 0.906064670 C12 C -0.152195430 0.406887690 0.905992730 C13 C 0.277480720 0.243445990 0.931891250 C14 C 0.008756050 0.214290630 0.858196750 C15 C -0.142324080 0.278983390 0.905936280 C16 C -0.054533420 0.347944930 0.905973030 C17 C 0.499077220 0.184266140 0.976156140 C18 C 0.149935700 0.347286390 0.905983160 C19 C 0.488716160 0.214047400 0.953654610 C20 C 0.016462260 0.243575360 0.879978740 C21 C 0.305622240 0.153271950 1.000033330 C22 C -0.398847220 0.215193370 0.857937990 C23 C 0.083530700 0.214958160 0.953875840 C24 C 0.073084040 0.244045900 0.931896010 C25 C 0.296837390 0.184520010 0.976419040 C26 C 0.724333840 0.124980950 1.020480530 C27 C -0.631555200 0.124093930 0.789708730 C28 C -0.034352380 0.588324910 0.906059080 C29 C 0.536534780 0.123496080 1.022024970 N1 N -0.221172310 0.154752340 0.813422160 N2 N 0.254280470 0.524300140 0.906052840 N3 N 0.708739970 0.154268480 0.998368410 H1 H 0.391754230 0.277365770 0.905960460 H2 H -0.074286430 0.154631300 0.813667040 H3 H 0.411300120 0.404515310 0.906016640 H4 H 0.399929360 0.523222330 0.906056700 H5 H -0.308819750 0.409594000 0.905984380 H6 H 0.165931090 0.213826960 0.858211880 H7 H -0.299846230 0.279460680 0.905927750 H8 H 0.645808470 0.213576410 0.953653350 H9 H -0.559760240 0.214547060 0.857094190 H10 H -0.068979040 0.214311780 0.954703350 H11 H 0.853229360 0.154144340 0.998136660 H12 H 0.554509670 0.099931610 1.039798570 H13 H -0.103832290 0.635965540 0.906067510 H14 H -0.792472790 0.100630390 0.771902800 H15 H 0.254628210 0.626328150 0.906079280 H16 H -0.417527040 0.103823210 0.775126460 H17 H 0.897223520 0.103130920 1.036611620 O1 O -0.821894090 0.153455770 0.811085790 O2 O 0.131214530 0.152957730 1.000645390 O3 O -0.334571990 0.532242130 0.906028970 #END data_TH1_00474 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,1/2-z 3 -x,1/2+y,-z 4 1/2-x,-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,1/2+z 7 +x,1/2-y,+z 8 1/2+x,+y,1/2-z _cell_length_a 20.8805 _cell_length_b 30.134 _cell_length_c 10.3141 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.869152970 0.028976410 0.854974250 C2 C 0.919544440 0.041282630 0.303188080 C3 C 0.796594240 -0.104885540 0.874892120 C4 C 0.947444130 0.047924200 0.668246010 C5 C 0.957866110 0.050470910 0.533382190 C6 C 0.845009350 -0.165974210 1.052602340 C7 C 0.797979110 -0.031028310 0.783947730 C8 C 0.769302910 -0.150462450 0.876366200 C9 C 0.909112720 0.038728210 0.445612070 C10 C 0.845785540 -0.092586360 0.960993690 C11 C 1.027882710 0.067389160 0.354966830 C12 C 0.849662140 0.024367280 0.494287110 C13 C 0.808967280 0.057263850 0.871129370 C14 C 0.871302570 -0.049271660 0.958754540 C15 C 0.778256700 0.007077180 0.694791380 C16 C 0.839405290 0.021859240 0.625882910 C17 C 0.741851270 0.114105140 0.961500560 C18 C 0.888768160 0.033752620 0.712973600 C19 C 0.800688210 0.091158000 0.959097050 C20 C 0.847366730 -0.019106130 0.870946130 C21 C 0.630010000 0.126567810 0.877025080 C22 C 0.773130220 -0.073318620 0.786276070 C23 C 0.702167210 0.067818710 0.786607950 C24 C 0.759558970 0.045384070 0.784127620 C25 C 0.692261450 0.102607350 0.875391320 C26 C 0.675448430 0.171216110 1.053448710 C27 C 0.797709690 -0.179933610 0.972527840 C28 C 0.983068850 0.056598320 0.265413300 C29 C 0.625853970 0.161830370 0.973374190 N1 N 0.868781000 -0.123723930 1.048088810 N2 N 1.016326740 0.064581490 0.485195020 N3 N 0.731962490 0.148352200 1.048774440 H1 H 0.907257390 0.038154530 0.922121930 H2 H 0.903979430 -0.114851350 1.109609530 H3 H 0.985386680 0.057061860 0.735163740 H4 H 1.051144040 0.072964790 0.548173040 H5 H 0.813123630 0.015562650 0.424198460 H6 H 0.909257880 -0.040114690 1.025620170 H7 H 0.740211810 -0.002090450 0.627744710 H8 H 0.838651330 0.100289820 1.025973740 H9 H 0.735249500 -0.083824360 0.721294070 H10 H 0.663052590 0.059772220 0.721625580 H11 H 0.767510970 0.156523010 1.110300050 H12 H 0.581738970 0.180523610 0.979458110 H13 H 0.993674980 0.059170310 0.163048370 H14 H 0.779920520 -0.213580580 0.978468700 H15 H 1.075323690 0.078833230 0.328756350 H16 H 0.866694590 -0.187386070 1.124633280 H17 H 0.673249680 0.197286000 1.125615030 O1 O 0.726413030 -0.161830890 0.802061920 O2 O 0.586180520 0.117031710 0.802768080 O3 O 0.877649580 0.031177310 0.225095760 #END data_TH1_00475 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,-z _cell_length_a 11.3395 _cell_length_b 13.5734 _cell_length_c 14.3709 _cell_angle_alpha 65.7303 _cell_angle_beta 129.4193 _cell_angle_gamma 127.837 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.414732960 0.148291730 0.901903220 C2 C 0.693218130 0.595904000 0.641876670 C3 C -0.089151000 0.106294440 0.740393080 C4 C 0.557387660 0.262779420 0.774729620 C5 C 0.623941200 0.373323730 0.712380630 C6 C -0.401493520 -0.119773960 0.647650900 C7 C 0.227929660 0.227566320 0.838521310 C8 C -0.258116050 0.098523150 0.686024200 C9 C 0.623374180 0.478813700 0.707346490 C10 C -0.085821110 0.002250940 0.745294920 C11 C 0.756346420 0.485589610 0.593877070 C12 C 0.555334540 0.472552850 0.765481550 C13 C 0.521342010 0.195883640 1.026636010 C14 C 0.075168710 0.010675780 0.797075560 C15 C 0.412161520 0.341970540 0.893934890 C16 C 0.490317290 0.364738930 0.826372010 C17 C 0.704219280 0.201188770 1.242635420 C18 C 0.491672650 0.259471440 0.830742000 C19 C 0.611936080 0.145838860 1.134975870 C20 C 0.229430380 0.122377280 0.842879720 C21 C 0.800788840 0.365170640 1.352593150 C22 C 0.070678300 0.219169340 0.787953680 C23 C 0.610155140 0.355018880 1.127543880 C24 C 0.520004840 0.301116020 1.022377540 C25 C 0.703956140 0.306008610 1.239653040 C26 C 0.887346920 0.204754630 1.459011490 C27 C -0.413896770 -0.023341320 0.640096740 C28 C 0.759666660 0.590245440 0.585587000 C29 C 0.892429880 0.305595310 1.462452330 N1 N -0.243322670 -0.108703820 0.698413360 N2 N 0.690944960 0.379753230 0.655059450 N3 N 0.796631160 0.153154200 1.353096040 H1 H 0.415803640 0.067100680 0.905238590 H2 H -0.240630750 -0.183032140 0.702018020 H3 H 0.558424290 0.181884520 0.778070930 H4 H 0.691211350 0.304158620 0.658772150 H5 H 0.556753970 0.555342960 0.759920470 H6 H 0.076299050 -0.070172130 0.800417330 H7 H 0.411079790 0.423035860 0.890596000 H8 H 0.612966100 0.064960720 1.138267000 H9 H 0.063649570 0.297535050 0.782803300 H10 H 0.612528860 0.435755110 1.128305320 H11 H 0.796638230 0.078146830 1.355017940 H12 H 0.965374820 0.344263710 1.547707710 H13 H 0.812269260 0.672516230 0.536516190 H14 H -0.541007090 -0.035041940 0.599397920 H15 H 0.805130850 0.479634610 0.552677110 H16 H -0.515732140 -0.210970240 0.614039060 H17 H 0.954591340 0.159248400 1.539666560 O1 O -0.263777690 0.188193670 0.680869540 O2 O 0.802114680 0.456581300 1.351884980 O3 O 0.693828110 0.688857680 0.636420380 #END data_TH1_00476 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,-y,1/2-z 3 -x,1/2+y,1/2-z 4 1/2-x,1/2-y,+z 5 -x,-y,-z 6 1/2-x,+y,1/2+z 7 +x,1/2-y,1/2+z 8 1/2+x,1/2+y,-z _cell_length_a 16.4691 _cell_length_b 22.4986 _cell_length_c 15.3546 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.450278810 0.700189640 0.741667240 C2 C 0.302044830 0.587119780 0.441782760 C3 C 0.510464290 0.870475130 0.629833920 C4 C 0.329237370 0.642604220 0.674765350 C5 C 0.295198710 0.615570850 0.600397170 C6 C 0.466480460 0.976444140 0.711212670 C7 C 0.511125660 0.763122140 0.628753620 C8 C 0.533230000 0.927564320 0.587581280 C9 C 0.337325840 0.615491830 0.520641650 C10 C 0.467663090 0.869565210 0.709164010 C11 C 0.185081950 0.562097080 0.533747980 C12 C 0.414066760 0.642817260 0.516036540 C13 C 0.532523420 0.669065690 0.747736900 C14 C 0.446400060 0.815169410 0.748655550 C15 C 0.529383030 0.700657360 0.595023490 C16 C 0.447381320 0.669225550 0.588551860 C17 C 0.641912240 0.615791370 0.815558450 C18 C 0.404438850 0.668988460 0.668249640 C19 C 0.564787130 0.642750900 0.820940690 C20 C 0.468144790 0.762832780 0.708426690 C21 C 0.766760800 0.587425440 0.730174700 C22 C 0.531830550 0.816255370 0.590306100 C23 C 0.650803490 0.642965680 0.662951010 C24 C 0.575538720 0.669302360 0.668083850 C25 C 0.685382050 0.615715590 0.736636870 C26 C 0.750755330 0.562448620 0.884790690 C27 C 0.507582650 0.980434730 0.635033300 C28 C 0.222358910 0.560460530 0.455156150 C29 C 0.795705360 0.560821670 0.810960910 N1 N 0.446717310 0.922994570 0.747907610 N2 N 0.219680460 0.588657550 0.604725590 N3 N 0.676098300 0.588945460 0.887967440 H1 H 0.417116810 0.699995890 0.803138570 H2 H 0.416093580 0.922238870 0.804670070 H3 H 0.296224930 0.642422860 0.736007380 H4 H 0.189643060 0.588769610 0.661857850 H5 H 0.444935900 0.642005550 0.453695700 H6 H 0.413368110 0.814954780 0.809885330 H7 H 0.562491680 0.700854860 0.533643160 H8 H 0.531741670 0.642569180 0.882162250 H9 H 0.564765500 0.818467930 0.529267960 H10 H 0.685807350 0.642157620 0.603176010 H11 H 0.644887450 0.589052570 0.944371510 H12 H 0.854576300 0.539520440 0.810531810 H13 H 0.193400090 0.539105570 0.400222740 H14 H 0.522318200 1.023393610 0.607655970 H15 H 0.125898790 0.542531670 0.544930390 H16 H 0.446929630 1.015219420 0.747388980 H17 H 0.771246210 0.542929730 0.945416400 O1 O 0.570523610 0.929290070 0.518411920 O2 O 0.805628220 0.586909290 0.661966830 O3 O 0.337807050 0.586600600 0.371647750 #END data_TH1_00477 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 -x,-y,-z 4 +x,-y,1/2+z _cell_length_a 15.9133 _cell_length_b 13.8484 _cell_length_c 22.2103 _cell_angle_alpha 90.0 _cell_angle_beta 144.9373 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.140308110 0.859584540 0.399170420 C2 C 0.059058370 0.480813530 0.457764820 C3 C 0.584356530 0.831062180 0.596317230 C4 C -0.014011570 0.703518180 0.318362310 C5 C -0.029937250 0.611801820 0.335799400 C6 C 0.660824970 0.877094530 0.523106400 C7 C 0.399171750 0.818794410 0.564904610 C8 C 0.739546320 0.819504920 0.668607700 C9 C 0.074696300 0.577407370 0.438408750 C10 C 0.477745580 0.864469250 0.493094500 C11 C -0.167392830 0.464845160 0.266480410 C12 C 0.195771090 0.635871370 0.523631400 C13 C 0.155839020 0.924797890 0.463384040 C14 C 0.330906860 0.875168130 0.425224530 C15 C 0.335256080 0.797684900 0.589594090 C16 C 0.211496840 0.725403850 0.506761890 C17 C 0.106021390 1.060370740 0.498386560 C18 C 0.105621030 0.759084750 0.403322670 C19 C 0.078350870 1.008265470 0.428820060 C20 C 0.293190750 0.852419140 0.461432060 C21 C 0.241306270 1.082053300 0.675689760 C22 C 0.542437300 0.808400830 0.631037880 C23 C 0.288598590 0.942156550 0.634644100 C24 C 0.261742960 0.891210770 0.566857630 C25 C 0.211185000 1.027714280 0.601625720 C26 C 0.054412740 1.196698360 0.531743070 C27 C 0.768622670 0.845359670 0.623185250 C28 C -0.070844310 0.427506870 0.363072430 C29 C 0.153978050 1.169288080 0.631934460 N1 N 0.519326170 0.886709910 0.459146850 N2 N -0.148953870 0.554096040 0.252086580 N3 N 0.030018700 1.144598100 0.466116760 H1 H 0.058590030 0.885530500 0.319345450 H2 H 0.442863010 0.910602990 0.385258010 H3 H -0.095381040 0.729388660 0.238863340 H4 H -0.223683660 0.578848630 0.178733820 H5 H 0.274382680 0.607312420 0.601640440 H6 H 0.249472020 0.901009560 0.345706360 H7 H 0.416856340 0.771774500 0.669298080 H8 H -0.003032150 1.034093190 0.349305520 H9 H 0.627098630 0.782866240 0.710925580 H10 H 0.368833410 0.918947040 0.714592440 H11 H -0.045178540 1.167832060 0.392212420 H12 H 0.170775160 1.212069230 0.681934640 H13 H -0.088485080 0.356656830 0.371886170 H14 H 0.879541790 0.838519390 0.671839230 H15 H -0.264506550 0.426329070 0.195245430 H16 H 0.680330030 0.896637810 0.488010070 H17 H -0.011464960 1.261261730 0.497869230 O1 O 0.834100580 0.790460050 0.758870770 O2 O 0.332589920 1.054783840 0.766015560 O3 O 0.149122660 0.449526410 0.546634270 #END data_TH1_00478 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 18.0628 _cell_length_b 10.3004 _cell_length_c 13.6299 _cell_angle_alpha 90.0 _cell_angle_beta 75.1763 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.756337450 0.532278410 0.902434680 C2 C 0.744917080 1.042145990 1.086207300 C3 C 0.555581880 0.359931090 1.101109080 C4 C 0.758665760 0.782438320 0.882737740 C5 C 0.755676560 0.904653550 0.930190920 C6 C 0.444509040 0.237468940 1.024695800 C7 C 0.675570210 0.475806340 1.070706040 C8 C 0.487847890 0.302606410 1.174034910 C9 C 0.748125850 0.913805770 1.035329280 C10 C 0.563877930 0.352931380 0.995716060 C11 C 0.757367050 1.137590120 0.917803290 C12 C 0.743576040 0.799113190 1.092667150 C13 C 0.822143830 0.466597650 0.934810100 C14 C 0.628351050 0.407612170 0.927256400 C15 C 0.742354720 0.546545200 1.096887170 C16 C 0.746480710 0.679747580 1.046482600 C17 C 0.939909930 0.348857540 0.913888280 C18 C 0.754078330 0.671918880 0.940835320 C19 C 0.883833300 0.404846220 0.871661760 C20 C 0.683205630 0.468096230 0.965045930 C21 C 0.991842610 0.297175260 1.064357650 C22 C 0.612606720 0.422377190 1.137410260 C23 C 0.869373920 0.419615440 1.081533100 C24 C 0.814585290 0.474310450 1.040454270 C25 C 0.933070200 0.355854280 1.018963490 C26 C 1.057958670 0.230800840 0.891201840 C27 C 0.433057090 0.240825850 1.126829090 C28 C 0.750162000 1.153177230 1.018485150 C29 C 1.054825680 0.234082400 0.991523970 N1 N 0.507664160 0.291420240 0.960217810 N2 N 0.760122150 1.017690890 0.873965430 N3 N 1.002652120 0.286036270 0.852502710 H1 H 0.762195390 0.526298270 0.820921770 H2 H 0.513717710 0.286523010 0.884776530 H3 H 0.764498020 0.776438050 0.801547360 H4 H 0.765518890 1.010913360 0.798748160 H5 H 0.737779630 0.809452290 1.173429800 H6 H 0.634210090 0.401679180 0.846057210 H7 H 0.736499430 0.552517050 1.178278150 H8 H 0.889648400 0.398899240 0.790472830 H9 H 0.604533140 0.426127350 1.218952540 H10 H 0.865773410 0.423325360 1.162101710 H11 H 1.007430010 0.281144330 0.777339370 H12 H 1.099482200 0.189464780 1.019818870 H13 H 0.748146130 1.249351650 1.050909970 H14 H 0.382489100 0.197259330 1.175844390 H15 H 0.761354890 1.218896740 0.866310640 H16 H 0.404451800 0.192019700 0.988253480 H17 H 1.104287520 0.184391440 0.835961970 O1 O 0.479562590 0.307732800 1.266191080 O2 O 0.986897660 0.302210300 1.155789080 O3 O 0.738323270 1.052160020 1.177784590 #END data_TH1_00479 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 35.1427 _cell_length_b 11.9808 _cell_length_c 11.7832 _cell_angle_alpha 90.0 _cell_angle_beta 72.3606 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.389941540 0.679025120 0.514889830 C2 C 0.450742160 0.236961320 0.561687580 C3 C 0.359717390 0.788892660 0.880096270 C4 C 0.446073300 0.531665010 0.443934800 C5 C 0.459834280 0.423552700 0.458066330 C6 C 0.385824060 0.993951110 0.940094990 C7 C 0.357479690 0.654818000 0.729166190 C8 C 0.348158370 0.821418920 1.007815810 C9 C 0.436543730 0.351158170 0.545958040 C10 C 0.383307080 0.859587380 0.790909310 C11 C 0.510689790 0.282602670 0.397126190 C12 C 0.399242540 0.388141890 0.619780170 C13 C 0.349271940 0.654306670 0.498588850 C14 C 0.394085270 0.827902030 0.670071780 C15 C 0.346321430 0.546837080 0.678027140 C16 C 0.385764470 0.493632830 0.606119440 C17 C 0.296944910 0.663954490 0.406890130 C18 C 0.409447350 0.565500250 0.517501820 C19 C 0.335409670 0.694984350 0.409162880 C20 C 0.381179660 0.726593170 0.640480950 C21 C 0.232414310 0.559196720 0.493106790 C22 C 0.346987560 0.685883630 0.847059500 C23 C 0.288021350 0.552287880 0.584832210 C24 C 0.325554830 0.582488720 0.587195470 C25 C 0.273023620 0.592494570 0.494586410 C26 C 0.244930830 0.674815770 0.313618370 C27 C 0.363225320 0.929928690 1.030157800 C28 C 0.489788530 0.208917020 0.479815690 C29 C 0.220424790 0.606456580 0.395181650 N1 N 0.395791030 0.960906160 0.823693640 N2 N 0.496534060 0.386934590 0.385568430 N3 N 0.282104540 0.703400340 0.318195190 H1 H 0.408227830 0.734439410 0.446506880 H2 H 0.412667430 1.011360220 0.759730640 H3 H 0.464278890 0.586889600 0.375833920 H4 H 0.513150370 0.438876340 0.322743030 H5 H 0.382034180 0.330423200 0.686585940 H6 H 0.412299450 0.883071710 0.601926760 H7 H 0.328064380 0.491509400 0.746312850 H8 H 0.353630770 0.750185620 0.341066390 H9 H 0.328862240 0.633365230 0.917826560 H10 H 0.268870480 0.497437320 0.651029200 H11 H 0.299272080 0.754523270 0.255537040 H12 H 0.191172830 0.585400590 0.389147800 H13 H 0.501799890 0.126965360 0.486748400 H14 H 0.355847660 0.958402300 1.121365940 H15 H 0.539735110 0.263262510 0.335539410 H16 H 0.397282930 1.074777270 0.954957580 H17 H 0.236544440 0.710713960 0.240265760 O1 O 0.327618910 0.760932440 1.086890780 O2 O 0.211095720 0.497006020 0.568783930 O3 O 0.430882390 0.172616120 0.637821680 #END data_TH1_00480 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,1/2+y,1/2-z 4 1/2-x,-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,1/2-y,1/2+z 8 1/2+x,+y,1/2-z _cell_length_a 24.1935 _cell_length_b 39.3345 _cell_length_c 6.918 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.120933440 0.411592480 0.274122970 C2 C 0.327020000 0.382774980 -0.121456680 C3 C 0.013939270 0.339971580 -0.013963340 C4 C 0.225249440 0.397139560 0.291834360 C5 C 0.274548230 0.390239060 0.190456340 C6 C -0.053204740 0.295471250 0.193884540 C7 C 0.081661670 0.385088280 -0.015888110 C8 C -0.021922320 0.315963140 -0.122775960 C9 C 0.275280110 0.390015750 -0.012977650 C10 C 0.014222540 0.340388100 0.189473840 C11 C 0.371500980 0.376777140 0.195492320 C12 C 0.226046380 0.396782450 -0.114228840 C13 C 0.103694430 0.445685560 0.187227020 C14 C 0.048388840 0.363267060 0.291166930 C15 C 0.121182600 0.411328990 -0.101907470 C16 C 0.177891850 0.403521150 -0.015525940 C17 C 0.074149010 0.503968300 0.186246450 C18 C 0.177724520 0.403669200 0.188779630 C19 C 0.089104620 0.474406010 0.288973110 C20 C 0.081549710 0.385245580 0.188416710 C21 C 0.058409070 0.535207430 -0.127096670 C22 C 0.048286160 0.362741430 -0.114899080 C23 C 0.089214290 0.474438180 -0.117099700 C24 C 0.103820080 0.445561530 -0.017080300 C25 C 0.074103170 0.504184520 -0.017202480 C26 C 0.044548760 0.562333320 0.188625270 C27 C -0.055444220 0.293762170 -0.001501210 C28 C 0.375031440 0.376171040 0.000128290 C29 C 0.043641170 0.564242230 -0.006831330 N1 N -0.019621500 0.317949300 0.288408660 N2 N 0.323060240 0.383562890 0.289704940 N3 N 0.059253600 0.533278550 0.284164910 H1 H 0.120828580 0.411701360 0.431753400 H2 H -0.019353430 0.318291650 0.433971690 H3 H 0.225126460 0.397249490 0.448845640 H4 H 0.322440590 0.383733970 0.435264590 H5 H 0.227979430 0.396416860 -0.270762250 H6 H 0.048298160 0.363384540 0.448178450 H7 H 0.121286590 0.411217530 -0.259299480 H8 H 0.089000940 0.474505260 0.445984790 H9 H 0.047112460 0.361786300 -0.271444380 H10 H 0.088756840 0.475428410 -0.273683430 H11 H 0.059314830 0.533066480 0.429738900 H12 H 0.031812210 0.587600570 -0.078187810 H13 H 0.413966310 0.370718590 -0.070160790 H14 H -0.082440580 0.275695070 -0.072039470 H15 H 0.406716060 0.371940090 0.288187180 H16 H -0.077795140 0.279189800 0.286352470 H17 H 0.033715240 0.583632730 0.280352150 O1 O -0.022746730 0.315202020 -0.300134060 O2 O 0.058094110 0.535902750 -0.304483300 O3 O 0.328500540 0.382452160 -0.298805890 #END data_TH1_00481 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 10.8558 _cell_length_b 10.7555 _cell_length_c 26.5485 _cell_angle_alpha 90.0 _cell_angle_beta 103.5141 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.811456690 0.247616400 0.111193940 C2 C 0.416794390 0.083066130 0.210063280 C3 C 0.581570670 0.375709080 -0.034691430 C4 C 0.711759300 0.251340450 0.190792820 C5 C 0.614244540 0.209290630 0.213527550 C6 C 0.616250520 0.610684380 -0.073475650 C7 C 0.642220290 0.221347300 0.032626970 C8 C 0.498903460 0.413737430 -0.085248520 C9 C 0.520086820 0.128036490 0.186484150 C10 C 0.675486420 0.456004180 -0.006789370 C11 C 0.516284910 0.208251780 0.285951480 C12 C 0.524494350 0.089184510 0.136320560 C13 C 0.866010510 0.125258730 0.096827010 C14 C 0.753354740 0.418966160 0.041111960 C15 C 0.638545940 0.097470920 0.060388560 C16 C 0.619594380 0.130133750 0.114069360 C17 C 1.026863000 -0.024712980 0.092189310 C18 C 0.713574740 0.211710840 0.141649540 C19 C 0.992084440 0.092358610 0.108360120 C20 C 0.736183890 0.302875290 0.060253450 C21 C 0.969841930 -0.230564450 0.047421910 C22 C 0.566310750 0.257652620 -0.014120370 C23 C 0.806234950 -0.070595780 0.053472130 C24 C 0.772116470 0.043631610 0.069221600 C25 C 0.934302770 -0.106869540 0.064674600 C26 C 1.189489900 -0.173543420 0.087989840 C27 C 0.524268110 0.538024550 -0.102236170 C28 C 0.422940440 0.130129040 0.262073500 C29 C 1.105274770 -0.256837970 0.061423620 N1 N 0.690277920 0.572128880 -0.027130850 N2 N 0.609643440 0.247389340 0.262882830 N3 N 1.152822030 -0.060658720 0.103153350 H1 H 0.883936640 0.310561330 0.132490540 H2 H 0.757537600 0.629431080 -0.007100910 H3 H 0.783971100 0.314041750 0.211991690 H4 H 0.677108880 0.305536350 0.282161080 H5 H 0.450618890 0.026629770 0.116524380 H6 H 0.825562300 0.481633100 0.062338630 H7 H 0.566169470 0.034629130 0.039122740 H8 H 1.064257140 0.155081720 0.129570760 H9 H 0.493179090 0.198027150 -0.036544120 H10 H 0.737279460 -0.135939660 0.032228280 H11 H 1.218893420 -0.001725690 0.122844910 H12 H 1.137253770 -0.345401750 0.049965650 H13 H 0.350394030 0.100846520 0.281351760 H14 H 0.467258100 0.571195560 -0.138752940 H15 H 0.522418170 0.244161980 0.324577750 H16 H 0.636471900 0.703250140 -0.085461120 H17 H 1.290444010 -0.191412840 0.098735430 O1 O 0.416470220 0.345082150 -0.110154260 O2 O 0.890554150 -0.303489690 0.023378540 O3 O 0.333811570 0.012235050 0.187107290 #END data_TH1_00482 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 10.8803 _cell_length_b 46.7791 _cell_length_c 6.914 _cell_angle_alpha 90.0 _cell_angle_beta 68.9126 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.937404520 0.594290770 0.510431230 C2 C 1.446949210 0.593656130 0.601188620 C3 C 0.752794500 0.664040890 0.920081320 C4 C 1.191907020 0.594589900 0.340333130 C5 C 1.313905400 0.594421180 0.368733310 C6 C 0.630677370 0.708749090 0.791998560 C7 C 0.872619020 0.619452210 0.843410880 C8 C 0.691106470 0.687380710 1.069533360 C9 C 1.318879560 0.593841330 0.569318230 C10 C 0.750020240 0.664349030 0.718134080 C11 C 1.550641230 0.594684880 0.221958720 C12 C 1.200216910 0.593433750 0.741679090 C13 C 0.870090070 0.567934130 0.633691010 C14 C 0.808817450 0.642101440 0.577707960 C15 C 0.943906350 0.593219410 0.882807900 C16 C 1.081056450 0.593598810 0.714256820 C17 C 0.752602690 0.523379780 0.698199230 C18 C 1.077445410 0.594180440 0.511983320 C19 C 0.810573890 0.546324640 0.564163840 C20 C 0.869129070 0.620020080 0.641063510 C21 C 0.694597300 0.498440160 1.042792100 C22 C 0.815175560 0.641183870 0.980262170 C23 C 0.816959340 0.544925480 0.966634630 C24 C 0.873584060 0.567337420 0.836034050 C25 C 0.755399990 0.522525760 0.900060710 C26 C 0.634867970 0.478775250 0.759484880 C27 C 0.629860230 0.709746980 0.988236780 C28 C 1.562323830 0.594134440 0.410452050 C29 C 0.634122980 0.476654530 0.955272540 N1 N 0.688562310 0.686871570 0.659352170 N2 N 1.430843660 0.594828180 0.199409790 N3 N 0.691940070 0.501307360 0.633119360 H1 H 0.934679340 0.594741210 0.354332410 H2 H 0.686692350 0.687048370 0.514779620 H3 H 1.189148190 0.595039430 0.184874150 H4 H 1.427051870 0.595244490 0.056028250 H5 H 1.207393320 0.592993980 0.894015650 H6 H 0.806127450 0.642541180 0.422206010 H7 H 0.946628060 0.592771970 1.038670590 H8 H 0.807868890 0.546780790 0.408673230 H9 H 0.815618000 0.641574210 1.136770690 H10 H 0.817440840 0.543638960 1.122901080 H11 H 0.690052680 0.501962360 0.488619620 H12 H 0.588141090 0.458559080 1.051467710 H13 H 1.658528890 0.594036100 0.423187470 H14 H 0.583244170 0.727349980 1.089467370 H15 H 1.635206400 0.595041950 0.078575550 H16 H 0.585692620 0.725164330 0.728888610 H17 H 0.590451830 0.462805440 0.691809640 O1 O 0.692514740 0.687503140 1.246257580 O2 O 0.695972480 0.497310160 1.219372610 O3 O 1.453352740 0.593161940 0.774817860 #END data_TH1_00483 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 1/2-x,1/2+y,-z 4 -x,-y,+z _cell_length_a 19.268 _cell_length_b 24.0829 _cell_length_c 6.9161 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.822512320 0.627757000 0.057159540 C2 C 0.620066010 0.492218350 0.460026110 C3 C 1.009328390 0.574003130 0.345484070 C4 C 0.719630150 0.558666900 0.043085820 C5 C 0.671217460 0.526255050 0.146208680 C6 C 1.125642100 0.539707310 0.137685780 C7 C 0.891524360 0.608286520 0.347305640 C8 C 1.071962920 0.556020020 0.454379160 C9 C 0.670874540 0.526226590 0.349715470 C10 C 1.008357730 0.573844330 0.141994390 C11 C 0.575639520 0.462034930 0.144557280 C12 C 0.719603520 0.559044540 0.449271330 C13 C 0.809937410 0.685448750 0.142036080 C14 C 0.948681570 0.590991430 0.040222870 C15 C 0.822970140 0.628429470 0.433286190 C16 C 0.766894480 0.590702700 0.348864240 C17 C 0.788332120 0.783649380 0.139532030 C18 C 0.766676810 0.590359160 0.144505250 C19 C 0.799191810 0.733535920 0.038551010 C20 C 0.891236260 0.607930870 0.142948580 C21 C 0.777051410 0.837212930 0.451074350 C22 C 0.949816470 0.591538980 0.446393050 C23 C 0.799567530 0.734795170 0.444708810 C24 C 0.810179080 0.685846360 0.346394530 C25 C 0.788445460 0.784617130 0.343011610 C26 C 0.766706590 0.881984250 0.133662600 C27 C 1.129995250 0.538866420 0.333124870 C28 C 0.572521990 0.460136470 0.340089930 C29 C 0.766186110 0.885780740 0.329046880 N1 N 1.067001210 0.556563500 0.043086150 N2 N 0.623211630 0.493907190 0.048631080 N3 N 0.777380250 0.832745210 0.039839910 H1 H 0.822322340 0.627473000 -0.100511160 H2 H 1.066192210 0.556484060 -0.102514580 H3 H 0.719460210 0.558394700 -0.113966170 H4 H 0.623553470 0.493988210 -0.096983940 H5 H 0.717992620 0.558110270 0.605908760 H6 H 0.948468510 0.590715330 -0.116828770 H7 H 0.823163200 0.628709380 0.590718510 H8 H 0.799010340 0.733239310 -0.118500350 H9 H 0.952224000 0.591180480 0.602980100 H10 H 0.799354420 0.736930110 0.601266740 H11 H 0.777321130 0.831956410 -0.105752590 H12 H 0.757605980 0.925352370 0.399021710 H13 H 0.534276660 0.434504240 0.411755160 H14 H 1.177125420 0.525302590 0.403722610 H15 H 0.540756370 0.438502630 0.053070750 H16 H 1.168203820 0.527119490 0.045231940 H17 H 0.758731530 0.917601840 0.040642340 O1 O 1.073826140 0.555846890 0.631784520 O2 O 0.776982510 0.838918920 0.628456890 O3 O 0.618947040 0.491619390 0.637468710 #END data_TH1_00484 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,1/2-z 3 -x,1/2+y,-z 4 1/2-x,-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,1/2+z 7 +x,1/2-y,+z 8 1/2+x,+y,1/2-z _cell_length_a 35.7679 _cell_length_b 36.2932 _cell_length_c 6.9106 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.874032750 0.516503590 0.250677450 C2 C 0.749606230 0.445900040 0.640607840 C3 C 0.965987830 0.462828900 0.539963380 C4 C 0.811248450 0.481175020 0.229883970 C5 C 0.781478680 0.464270080 0.329917420 C6 C 1.023979440 0.430089300 0.332476820 C7 C 0.907650770 0.496349870 0.541314350 C8 C 0.996796160 0.444820220 0.649190730 C9 C 0.780852840 0.463643180 0.533537750 C10 C 0.965894910 0.463457740 0.336318720 C11 C 0.723122870 0.431390790 0.322027990 C12 C 0.810400060 0.480145180 0.636338510 C13 C 0.874098910 0.555090360 0.338991930 C14 C 0.936539020 0.480618320 0.234232710 C15 C 0.873541590 0.515715040 0.627084630 C16 C 0.839479040 0.496655650 0.538949250 C17 C 0.874423360 0.621252990 0.342246400 C18 C 0.839764990 0.497095400 0.334439940 C19 C 0.874391290 0.587826730 0.238261130 C20 C 0.907897930 0.496788390 0.336804630 C21 C 0.874189880 0.656308510 0.657130250 C22 C 0.936326730 0.479589560 0.640708880 C23 C 0.873861930 0.587334480 0.644753090 C24 C 0.873832180 0.554683640 0.543504680 C25 C 0.874158830 0.621233400 0.545913130 C26 C 0.874760460 0.687515770 0.342141540 C27 C 1.025762860 0.428513140 0.528078620 C28 C 0.720819440 0.429830650 0.517487920 C29 C 0.874516570 0.689428390 0.537873730 N1 N 0.995121910 0.446939420 0.237571840 N2 N 0.752366820 0.448000330 0.229142280 N3 N 0.874719100 0.654655440 0.245370360 H1 H 0.874239420 0.516832600 0.092889060 H2 H 0.994998850 0.447422540 0.091859810 H3 H 0.811465810 0.481507890 0.072715870 H4 H 0.752873030 0.448479360 0.083452070 H5 H 0.809095040 0.479194450 0.792974950 H6 H 0.936733060 0.480952700 0.077063740 H7 H 0.873336580 0.515383820 0.784634290 H8 H 0.874599620 0.588144750 0.081091860 H9 H 0.937220810 0.478634720 0.797422020 H10 H 0.873665880 0.588255500 0.801536700 H11 H 0.874908470 0.654604470 0.099638310 H12 H 0.874560440 0.715854330 0.610214820 H13 H 0.697319700 0.416488980 0.586704910 H14 H 1.048965700 0.414976970 0.598917430 H15 H 0.702010250 0.419615710 0.228203850 H16 H 1.045230810 0.418135900 0.240124670 H17 H 0.875004030 0.711816260 0.251151060 O1 O 0.997378880 0.443972360 0.826734290 O2 O 0.873973750 0.656870300 0.834727010 O3 O 0.748557100 0.445056170 0.818094440 #END data_TH1_00485 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,1/2+z 3 1/2-x,1/2+y,1/2+z 4 1/2+x,1/2-y,+z _cell_length_a 22.2972 _cell_length_b 10.8041 _cell_length_c 10.3054 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.909231450 0.362776010 0.699726070 C2 C 0.861154850 0.291497320 0.151736350 C3 C 0.919638190 0.761309160 0.711659340 C4 C 0.844354700 0.263661090 0.519010410 C5 C 0.834106230 0.248569590 0.384928160 C6 C 0.854130360 0.898479830 0.891645920 C7 C 0.947201940 0.562612880 0.622313890 C8 C 0.925411240 0.898419550 0.710227020 C9 C 0.871520330 0.306740990 0.293379240 C10 C 0.882035850 0.701375210 0.801582460 C11 C 0.775906860 0.159811500 0.211887330 C12 C 0.919422600 0.380380730 0.337472840 C13 C 0.974714480 0.322907420 0.712115670 C14 C 0.876911470 0.571300880 0.802075010 C15 C 0.979035140 0.471304870 0.532498470 C16 C 0.929491330 0.395218750 0.468299210 C17 C 1.059128090 0.212393960 0.798819280 C18 C 0.891584890 0.336280270 0.559215700 C19 C 0.997230580 0.239078660 0.800195800 C20 C 0.909283800 0.503581810 0.713140470 C21 C 1.162759240 0.243027360 0.706503780 C22 C 0.952149510 0.689575630 0.621979870 C23 C 1.073068360 0.355674800 0.620079350 C24 C 1.012668330 0.381837700 0.621285120 C25 C 1.097412930 0.270429280 0.708876120 C26 C 1.143038670 0.100774110 0.887157180 C27 C 0.889456230 0.961826070 0.807853540 C28 C 0.810168040 0.213126510 0.118858870 C29 C 1.182278560 0.153297080 0.803292800 N1 N 0.850095380 0.772214900 0.889715720 N2 N 0.786992290 0.176180470 0.341245840 N3 N 1.083214240 0.128553380 0.886096430 H1 H 0.879968240 0.317285650 0.769826920 H2 H 0.823217410 0.729136740 0.953972370 H3 H 0.815216040 0.218368880 0.588868740 H4 H 0.760276210 0.134649610 0.406922520 H5 H 0.947397670 0.423916440 0.264551300 H6 H 0.847768540 0.525948990 0.871882540 H7 H 1.008250990 0.516734270 0.462503160 H8 H 0.968070590 0.193789250 0.870014430 H9 H 0.980703250 0.738501550 0.554034010 H10 H 1.103726650 0.398781060 0.552094410 H11 H 1.055737630 0.087137160 0.950368870 H12 H 1.229358630 0.129404740 0.806573770 H13 H 0.800244820 0.198401880 0.017295020 H14 H 0.891685280 1.061753610 0.811820010 H15 H 0.737861140 0.101300180 0.189334700 H16 H 0.827105780 0.943973070 0.964817140 H17 H 1.156703560 0.033942130 0.959712030 O1 O 0.957944890 0.952403140 0.632577640 O2 O 1.196879710 0.292687400 0.628871390 O3 O 0.893260300 0.341479490 0.070396050 #END data_TH1_00486 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,1/2+z 3 1/2-x,+y,1/2+z 4 1/2+x,-y,+z _cell_length_a 46.968 _cell_length_b 10.5338 _cell_length_c 6.916 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.905739500 0.942006040 0.723711600 C2 C 0.906205140 0.459768310 1.128278980 C3 C 0.976465580 1.125436380 1.007085730 C4 C 0.905768960 0.696293470 0.710503940 C5 C 0.905889030 0.580983210 0.814033350 C6 C 1.020313010 1.237836020 0.796199710 C7 C 0.931957680 1.010615130 1.012031500 C8 C 1.000179000 1.187011870 1.114321520 C9 C 0.906079350 0.580770690 1.017541580 C10 C 0.976002820 1.123532250 0.803618760 C11 C 0.905945340 0.352681080 0.813185560 C12 C 0.906151370 0.697429530 1.116686610 C13 C 0.879865310 1.009216400 0.809935810 C14 C 0.953406820 1.064887750 0.703428380 C15 C 0.906093880 0.944208430 1.099831540 C16 C 0.906035560 0.810064580 1.015882310 C17 C 0.835575760 1.123113860 0.809733730 C18 C 0.905842640 0.808943590 0.811526720 C19 C 0.857998390 1.064601690 0.707584110 C20 C 0.931750940 1.009377630 0.807679090 C21 C 0.811965120 1.186422500 1.122512970 C22 C 0.954028450 1.067901770 1.109574480 C23 C 0.858140270 1.067596370 1.113747190 C24 C 0.880043310 1.010450470 1.014291380 C25 C 0.835494720 1.125003790 1.013223880 C26 C 0.791223690 1.237174900 0.806169320 C27 C 1.022049160 1.243002320 0.991526310 C28 C 0.906129020 0.345820570 1.008743050 C29 C 0.789853210 1.242317450 1.001630910 N1 N 0.998113580 1.180226780 0.703153780 N2 N 0.905825400 0.466031490 0.716860150 N3 N 0.813263100 1.179696790 0.711198190 H1 H 0.905592290 0.941082420 0.566043620 H2 H 0.997738890 1.178754040 0.557572350 H3 H 0.905623210 0.695416220 0.553454460 H4 H 0.905690810 0.466407840 0.571243210 H5 H 0.906301550 0.694037880 1.273336320 H6 H 0.953251250 1.063944300 0.546380080 H7 H 0.906243190 0.945129970 1.257261000 H8 H 0.857859190 1.063672460 0.550535050 H9 H 0.955010970 1.070989360 1.266100080 H10 H 0.857452370 1.070670930 1.270345720 H11 H 0.813364750 1.178233840 0.565595870 H12 H 0.772133180 1.288499310 1.072528880 H13 H 0.906221650 0.254672040 1.080729210 H14 H 1.039890260 1.289271020 1.060875160 H15 H 0.905882430 0.269081220 0.721992910 H16 H 1.036351020 1.278884350 0.702615690 H17 H 0.775001230 1.278150860 0.713989290 O1 O 1.000972830 1.189640230 1.291679810 O2 O 0.811511370 1.189101150 1.299924450 O3 O 0.906380690 0.457590380 1.305729280 #END data_TH1_00487 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 20.142 _cell_length_b 16.5356 _cell_length_c 19.6429 _cell_angle_alpha 90.0 _cell_angle_beta 131.6209 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.222873110 0.934130140 0.870634700 C2 C -0.103989960 0.885791660 0.497233550 C3 C 0.156691290 1.153345880 0.933268900 C4 C 0.093455040 0.839891810 0.747146910 C5 C 0.014143870 0.830490580 0.655795560 C6 C 0.179780570 1.166413580 1.089366360 C7 C 0.167932480 1.073625990 0.838249100 C8 C 0.132491090 1.230742070 0.950577570 C9 C -0.020412320 0.894993300 0.593734480 C10 C 0.190557330 1.087840310 0.994011140 C11 C -0.108067640 0.746571000 0.537594000 C12 C 0.025315550 0.969207240 0.624090810 C13 C 0.287169290 0.963279910 0.859497830 C14 C 0.213298870 1.014732540 0.976925460 C15 C 0.160392440 1.054296580 0.757283660 C16 C 0.102730020 0.978493980 0.713225310 C17 C 0.421396580 0.965976470 0.884934520 C18 C 0.136718520 0.913231860 0.774850800 C19 C 0.370133670 0.931935930 0.902815740 C20 C 0.201880850 1.008310000 0.899802600 C21 C 0.441869510 1.067396490 0.804369070 C22 C 0.145775810 1.144935540 0.855037570 C23 C 0.303390300 1.061714800 0.780547100 C24 C 0.253266030 1.028570330 0.797919690 C25 C 0.388417820 1.031005330 0.823763490 C26 C 0.556378680 0.967613700 0.911434380 C27 C 0.146922040 1.231659800 1.033771430 C28 C -0.144839710 0.806114080 0.474503120 C29 C 0.528619220 1.030158560 0.853418960 N1 N 0.201222950 1.096295850 1.070940240 N2 N -0.031014320 0.757533970 0.625730050 N3 N 0.505099050 0.935886970 0.927370040 H1 H 0.249062350 0.883757890 0.918151810 H2 H 0.225467230 1.049347520 1.114311080 H3 H 0.119562970 0.789733600 0.794500500 H4 H -0.006170740 0.711463760 0.670254450 H5 H -0.003018760 1.017677740 0.574646760 H6 H 0.239387380 0.964541790 1.024236830 H7 H 0.134238640 1.104594420 0.709839850 H8 H 0.396202870 0.881764570 0.950147210 H9 H 0.119556470 1.196475060 0.809628700 H10 H 0.279912520 1.111801840 0.733836490 H11 H 0.528564760 0.889355040 0.971115270 H12 H 0.570747680 1.053927570 0.842256210 H13 H -0.205876670 0.795563060 0.405297000 H14 H 0.130583670 1.286281890 1.050221050 H15 H -0.137440370 0.687002300 0.521977800 H16 H 0.190950040 1.165963700 1.151447610 H17 H 0.620591970 0.939176350 0.948469920 O1 O 0.102844080 1.288540920 0.898429950 O2 O 0.414302440 1.124132110 0.751280760 O3 O -0.135204420 0.941313140 0.442092020 #END data_TH1_00488 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 23.2044 _cell_length_b 11.2609 _cell_length_c 12.3674 _cell_angle_alpha 90.0 _cell_angle_beta 47.1573 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.287301200 0.922581870 0.133251390 C2 C -0.021503300 0.791354840 0.685798310 C3 C 0.226479440 1.034712200 -0.112013460 C4 C 0.180073790 0.939323320 0.417912900 C5 C 0.104679760 0.905363880 0.549937440 C6 C 0.276096760 1.252822730 -0.257183070 C7 C 0.223347230 0.893700190 0.039084090 C8 C 0.203339770 1.067607240 -0.194502240 C9 C 0.058089210 0.827797210 0.547285540 C10 C 0.272414270 1.111478060 -0.106799870 C11 C 0.002419840 0.916623540 0.814258560 C12 C 0.087780470 0.784442580 0.410812430 C13 C 0.326603640 0.802272180 0.064833460 C14 C 0.294023690 1.079366140 -0.028259830 C15 C 0.202354420 0.779110980 0.125344380 C16 C 0.161350200 0.817494800 0.281845760 C17 C 0.426976340 0.653176490 -0.048901780 C18 C 0.207538300 0.895441370 0.286054430 C19 C 0.399034620 0.767988240 0.011079150 C20 C 0.269497690 0.971606220 0.043433290 C21 C 0.410486940 0.453350360 -0.116868450 C22 C 0.202314920 0.925187820 -0.037632070 C23 C 0.307846750 0.612246530 0.001925510 C24 C 0.280482850 0.724271830 0.060499960 C25 C 0.381634550 0.574636630 -0.053876600 C26 C 0.528256640 0.505161940 -0.162754240 C27 C 0.232060460 1.183165770 -0.266582250 C28 C -0.045336650 0.842403350 0.819416710 C29 C 0.487633240 0.425366910 -0.170855760 N1 N 0.296104660 1.219204660 -0.180103040 N2 N 0.075296360 0.947907680 0.684403270 N3 N 0.499572160 0.615922500 -0.103913110 H1 H 0.322908910 0.982728630 0.136565880 H2 H 0.328970200 1.273994550 -0.176227110 H3 H 0.215559990 0.999235000 0.421164510 H4 H 0.108732270 1.003403830 0.686040460 H5 H 0.050465720 0.724899920 0.412507130 H6 H 0.329490840 1.139248610 -0.024927550 H7 H 0.166797720 0.719062770 0.122034740 H8 H 0.434490140 0.827923480 0.014388280 H9 H 0.167008770 0.868090350 -0.043778230 H10 H 0.274375510 0.549697740 -0.003522620 H11 H 0.531917180 0.672266720 -0.100243270 H12 H 0.511923730 0.338413220 -0.218052890 H13 H -0.102690140 0.819336960 0.923914700 H14 H 0.217201900 1.212271460 -0.328419110 H15 H -0.014263680 0.955395370 0.912341440 H16 H 0.297957400 1.338923790 -0.309979610 H17 H 0.585635850 0.485976070 -0.202277260 O1 O 0.163299510 1.001914100 -0.200328130 O2 O 0.371844330 0.383583450 -0.122242460 O3 O -0.063032580 0.723845100 0.685789130 #END data_TH1_00489 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 38.5196 _cell_length_b 19.6951 _cell_length_c 10.3277 _cell_angle_alpha 90.0 _cell_angle_beta 68.2685 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.202061770 0.866451590 0.922385680 C2 C 0.201803510 0.809635540 0.371748570 C3 C 0.110097010 1.007688730 1.069411290 C4 C 0.201702180 0.778474870 0.736500690 C5 C 0.201644470 0.766716960 0.601907800 C6 C 0.052198380 0.990778750 1.327047010 C7 C 0.168389520 0.968333670 0.897945380 C8 C 0.079290570 1.058358300 1.113467100 C9 C 0.201859000 0.821409500 0.513894700 C10 C 0.110237640 0.952272490 1.155267270 C11 C 0.201298460 0.688048800 0.424295400 C12 C 0.202128870 0.888172010 0.562056650 C13 C 0.236298300 0.912027660 0.891079400 C14 C 0.139597020 0.904536750 1.112447050 C15 C 0.202457890 0.968424990 0.761750560 C16 C 0.202184030 0.899744160 0.693389550 C17 C 0.294563120 0.949878190 0.900641170 C18 C 0.201969410 0.844365370 0.780725030 C19 C 0.264830760 0.902909720 0.939448050 C20 C 0.168192890 0.912915320 0.985163830 C21 C 0.326341300 1.055138220 0.772172280 C22 C 0.139711860 1.014875920 0.939912410 C23 C 0.265575290 1.013233500 0.766031230 C24 C 0.236532640 0.967444890 0.803805400 C25 C 0.295136280 1.005280710 0.813789570 C26 C 0.352902550 0.986878460 0.911675530 C27 C 0.050371690 1.045160740 1.249545090 C28 C 0.201495680 0.738317590 0.334530210 C29 C 0.355153620 1.041202430 0.828529420 N1 N 0.081054780 0.945332160 1.282649020 N2 N 0.201370130 0.701071800 0.554238010 N3 N 0.323690750 0.942186240 0.947491530 H1 H 0.201893960 0.823704640 0.989725360 H2 H 0.081212500 0.905642500 1.343915120 H3 H 0.201533920 0.735910330 0.803611140 H4 H 0.201214790 0.662014580 0.617392120 H5 H 0.202285360 0.929162360 0.491797510 H6 H 0.139441580 0.861949500 1.179487770 H7 H 0.202622400 1.011107100 0.694516380 H8 H 0.264653840 0.860327600 1.006529520 H9 H 0.138783280 1.058082160 0.876252610 H10 H 0.266839300 1.056408540 0.699336200 H11 H 0.323223220 0.902507520 1.009627960 H12 H 0.378627840 1.075655610 0.802074440 H13 H 0.201430580 0.726372860 0.232403820 H14 H 0.027168130 1.080213510 1.287555860 H15 H 0.201073910 0.634785000 0.398490420 H16 H 0.030983250 0.980145650 1.428360010 H17 H 0.374032750 0.975703250 0.954511870 O1 O 0.078656650 1.107007220 1.040083300 O2 O 0.327345040 1.103784110 0.696568940 O3 O 0.201975620 0.856640660 0.293467900 #END data_TH1_00490 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,+y,1/2-z 4 1/2-x,1/2-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,-y,1/2+z 8 1/2+x,1/2+y,1/2-z _cell_length_a 47.4316 _cell_length_b 6.9189 _cell_length_c 20.7489 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.404289390 0.927696830 0.276787690 C2 C 0.404445350 1.325714390 0.522774760 C3 C 0.474132590 1.215674920 0.184525690 C4 C 0.404316910 0.911246020 0.401489210 C5 C 0.404358080 1.013206440 0.460328080 C6 C 0.517703710 1.007803610 0.126877640 C7 C 0.430051780 1.217647170 0.242806420 C8 C 0.497541420 1.324449720 0.153589430 C9 C 0.404403820 1.216624410 0.461025330 C10 C 0.473816960 1.012261290 0.184902950 C11 C 0.404404300 1.009340990 0.576226720 C12 C 0.404410780 1.317269270 0.402088810 C13 C 0.378610980 1.013926030 0.242902830 C14 C 0.451509790 0.910603920 0.214372260 C15 C 0.404376620 1.303684380 0.276758880 C16 C 0.404371810 1.217997480 0.344615960 C17 C 0.334760150 1.013785320 0.185056230 C18 C 0.404324020 1.013714800 0.344593210 C19 C 0.357032330 0.911640450 0.214477310 C20 C 0.429990330 1.013365690 0.242842840 C21 C 0.311164080 1.326487550 0.153809390 C22 C 0.451840660 1.316623260 0.214018500 C23 C 0.356888130 1.317660870 0.214133180 C24 C 0.378643990 1.218209690 0.242868160 C25 C 0.334537280 1.217204170 0.184685950 C26 C 0.290849760 1.010283940 0.127116810 C27 C 0.519286110 1.203165330 0.124821410 C28 C 0.404448750 1.204723730 0.580275910 C29 C 0.289355860 1.205678890 0.125071330 N1 N 0.495784260 0.913314030 0.155842280 N2 N 0.404358120 0.914555340 0.518403670 N3 N 0.312737500 0.915315450 0.156033520 H1 H 0.404254130 0.770084400 0.276799970 H2 H 0.495515250 0.767767890 0.156168200 H3 H 0.404282680 0.754252460 0.401479730 H4 H 0.404326980 0.769006020 0.517790890 H5 H 0.404449500 1.473806940 0.404264300 H6 H 0.451465820 0.753610340 0.214396380 H7 H 0.404414120 1.461058460 0.276746980 H8 H 0.357004580 0.754646830 0.214494230 H9 H 0.452703940 1.473149740 0.212904800 H10 H 0.356097290 1.474205560 0.213025380 H11 H 0.312940190 0.769764100 0.156354670 H12 H 0.271761610 1.276576850 0.101822000 H13 H 0.404485950 1.275474100 0.626757360 H14 H 0.536905990 1.273676500 0.101542960 H15 H 0.404402240 0.917082430 0.618403380 H16 H 0.533652170 0.915329020 0.105776620 H17 H 0.274852580 0.918158950 0.106038950 O1 O 0.498203230 1.501787070 0.152769080 O2 O 0.310590480 1.503838020 0.152962980 O3 O 0.404494650 1.503059940 0.524394340 #END data_TH1_00491 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 1/2-x,1/2+y,-z 4 -x,-y,+z _cell_length_a 40.1371 _cell_length_b 6.9177 _cell_length_c 12.1499 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.164727120 0.744725550 0.738961690 C2 C 0.285918290 1.135811240 0.604890000 C3 C 0.093770770 1.036985300 0.530573610 C4 C 0.225805350 0.724734780 0.671158220 C5 C 0.254803920 0.825037980 0.639075470 C6 C 0.048788970 0.831743800 0.400573140 C7 C 0.138897300 1.036274570 0.662091270 C8 C 0.070003490 1.147196900 0.460738600 C9 C 0.255481000 1.028460250 0.638553270 C10 C 0.093721730 0.833530580 0.531511440 C11 C 0.311582600 0.817884230 0.575983430 C12 C 0.226767600 1.130789160 0.670536370 C13 C 0.157915640 0.831326490 0.852412610 C14 C 0.116368530 0.730504540 0.598066170 C15 C 0.165331820 1.120758500 0.738701760 C16 C 0.198442360 1.033136170 0.701869720 C17 C 0.146037290 0.831803370 1.046123400 C18 C 0.198095120 0.828829910 0.702033210 C19 C 0.151913030 0.729332110 0.947701420 C20 C 0.138584210 0.831967510 0.662273250 C21 C 0.140128960 1.144876710 1.150463240 C22 C 0.116774490 1.136587600 0.597084670 C23 C 0.152502170 1.135404860 0.948473090 C24 C 0.158240290 1.035635000 0.852334990 C25 C 0.146292060 1.035250550 1.047174920 C26 C 0.134129990 0.828920460 1.240104600 C27 C 0.047525330 1.027222920 0.395857050 C28 C 0.313889050 1.013175210 0.573645230 C29 C 0.134027310 1.024360670 1.246769120 N1 N 0.071055220 0.735909740 0.465967590 N2 N 0.283096210 0.724727660 0.607534160 N3 N 0.139915380 0.733631720 1.143380290 H1 H 0.164473220 0.587094120 0.739065660 H2 H 0.071063770 0.590331600 0.466768060 H3 H 0.225541490 0.567722920 0.671270320 H4 H 0.282555340 0.579178540 0.607963750 H5 H 0.228090570 1.287283700 0.669231740 H6 H 0.116124790 0.573491480 0.598196010 H7 H 0.165584630 1.278151590 0.738589260 H8 H 0.151659670 0.572319600 0.947775180 H9 H 0.116175630 1.293183530 0.594513740 H10 H 0.152527620 1.291980240 0.952021380 H11 H 0.139744400 0.588059510 1.142437380 H12 H 0.129364930 1.095515580 1.324522010 H13 H 0.336778570 1.082615420 0.548282050 H14 H 0.029619540 1.098814100 0.343286620 H15 H 0.332094580 0.724418300 0.553082030 H16 H 0.032295780 0.740229950 0.352986530 H17 H 0.129649400 0.737009640 1.310746910 O1 O 0.069660150 1.324593050 0.458756740 O2 O 0.140236960 1.322257890 1.153068180 O3 O 0.287000870 1.313132040 0.603850600 #END data_TH1_00492 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,1/2+z 3 1/2-x,+y,1/2+z 4 1/2+x,-y,+z _cell_length_a 10.4823 _cell_length_b 16.4999 _cell_length_c 15.5634 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.631434810 0.301342510 0.872688420 C2 C 1.119688070 0.214071290 1.021538090 C3 C 0.453097470 0.412317940 1.093046680 C4 C 0.878201310 0.303970760 0.864827110 C5 C 0.995012360 0.281650350 0.903014500 C6 C 0.340334740 0.565007590 1.082699430 C7 C 0.566382870 0.302708870 1.024049850 C8 C 0.393340770 0.446873510 1.171577350 C9 C 0.997091700 0.237949200 0.980668690 C10 C 0.453132230 0.455343960 1.014957710 C11 C 1.224399370 0.281683630 0.900098000 C12 C 0.880783930 0.216755680 1.019839620 C13 C 0.563452500 0.219703350 0.865835070 C14 C 0.510061680 0.421984360 0.940885190 C15 C 0.632670390 0.220584580 1.016241960 C16 C 0.766685940 0.238491720 0.982663380 C17 C 0.446890780 0.112031580 0.797909590 C18 C 0.765938610 0.282368730 0.904667340 C19 C 0.505822950 0.188732080 0.793419550 C20 C 0.565751980 0.346551420 0.946032090 C21 C 0.385004090 -0.013265900 0.880666510 C22 C 0.510768480 0.335362190 1.096279580 C23 C 0.506526400 0.100937860 0.948070730 C24 C 0.564085510 0.175790150 0.943809100 C25 C 0.446844490 0.067676160 0.875157690 C26 C 0.330131020 0.004937400 0.728610210 C27 C 0.337008900 0.526853340 1.159721520 C28 C 1.233085590 0.239683400 0.974641420 C29 C 0.326681660 -0.040811790 0.800830360 N1 N 0.396308140 0.531064640 1.011974380 N2 N 1.109623250 0.302438510 0.864626240 N3 N 0.388071370 0.079148130 0.726262470 H1 H 0.630917320 0.335199170 0.812513440 H2 H 0.396441780 0.561743610 0.956032020 H3 H 0.877642930 0.337696790 0.804890050 H4 H 1.107910120 0.333712300 0.809067200 H5 H 0.885628160 0.183121800 1.079581480 H6 H 0.509569360 0.455686150 0.880932460 H7 H 0.633187890 0.186784800 1.076329550 H8 H 0.505317110 0.222473930 0.733492280 H9 H 0.509141210 0.303790410 1.157350620 H10 H 0.504832980 0.065282230 1.006559900 H11 H 0.388217760 0.110991750 0.671056410 H12 H 0.280078490 -0.099293430 0.800642020 H13 H 1.325330450 0.224171980 1.001079300 H14 H 0.292005470 0.555310710 1.214497050 H15 H 1.307563320 0.301215220 0.864352590 H16 H 0.299003850 0.624426170 1.072661400 H17 H 0.287342410 -0.014513330 0.668709470 O1 O 0.392355950 0.410320620 1.240267340 O2 O 0.383909560 -0.052868540 0.947428410 O3 O 1.123503770 0.175986680 1.089240750 #END data_TH1_00493 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 14.9454 _cell_length_b 13.1935 _cell_length_c 21.1943 _cell_angle_alpha 90.0 _cell_angle_beta 57.5359 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.329023580 0.781584710 0.749089640 C2 C 0.719828360 0.613042230 0.502150720 C3 C 0.338093600 0.659745220 0.934457710 C4 C 0.508196760 0.808559160 0.623942190 C5 C 0.602265630 0.764765340 0.564877540 C6 C 0.310135420 0.783405810 1.050376270 C7 C 0.348317410 0.641980130 0.817325330 C8 C 0.342172930 0.612592280 0.996593780 C9 C 0.620928820 0.660078190 0.564140340 C10 C 0.320531420 0.764433950 0.933757230 C11 C 0.769812600 0.783960930 0.448586380 C12 C 0.544306050 0.599487180 0.623269460 C13 C 0.244116060 0.717342220 0.748917450 C14 C 0.316800740 0.808336460 0.874555490 C15 C 0.361616590 0.587892520 0.749053420 C16 C 0.452450970 0.642099350 0.680964360 C17 C 0.086410970 0.683587260 0.748676020 C18 C 0.434686190 0.747330850 0.681022060 C19 C 0.157736900 0.753407480 0.748807380 C20 C 0.330615340 0.747211900 0.817305470 C21 C 0.028402740 0.504238380 0.748515560 C22 C 0.351929020 0.599261700 0.875155030 C23 C 0.192078140 0.544060000 0.748765490 C24 C 0.261772880 0.612093200 0.748897740 C25 C 0.103075700 0.578586740 0.748653370 C26 C -0.071819320 0.651515900 0.748450190 C27 C 0.326706990 0.683346770 1.054450820 C28 C 0.792632400 0.683910210 0.444486240 C29 C -0.060416530 0.549669660 0.748422880 N1 N 0.306947220 0.823763440 0.992193360 N2 N 0.677825950 0.824205420 0.506621100 N3 N -0.001251810 0.717342140 0.748573210 H1 H 0.315363230 0.862780460 0.749106390 H2 H 0.294389400 0.898653550 0.991578540 H3 H 0.494560100 0.889433380 0.623981820 H4 H 0.664309900 0.899095050 0.507265010 H5 H 0.561046910 0.519171480 0.621061460 H6 H 0.303196350 0.889210080 0.874548440 H7 H 0.375260650 0.506820940 0.749039420 H8 H 0.144149410 0.834289390 0.748829150 H9 H 0.365297030 0.518939150 0.877345720 H10 H 0.202667160 0.462776310 0.748750500 H11 H -0.013021580 0.792505910 0.748590490 H12 H -0.117618860 0.499559040 0.748331550 H13 H 0.866106200 0.654364470 0.397837360 H14 H 0.328806240 0.653711290 1.101218910 H15 H 0.822902610 0.837749510 0.406285550 H16 H 0.298486000 0.837113460 1.092814130 H17 H -0.137271000 0.686649040 0.748381250 O1 O 0.357424120 0.521473780 0.998212020 O2 O 0.041534250 0.412397770 0.748517020 O3 O 0.737580100 0.521928380 0.500504900 #END data_TH1_00494 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 12.6438 _cell_length_b 38.7236 _cell_length_c 6.9154 _cell_angle_alpha 90.0 _cell_angle_beta 79.9487 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.773785650 0.091018290 0.114838520 C2 C 0.386234570 0.121131870 -0.195172110 C3 C 0.994990430 0.160011840 -0.240847540 C4 C 0.572214770 0.107551590 0.177333860 C5 C 0.479674700 0.114718070 0.096378950 C6 C 1.124155830 0.205400220 -0.072751170 C7 C 0.859554530 0.115355370 -0.201252160 C8 C 1.069435690 0.183059510 -0.372399460 C9 C 0.483305560 0.113625600 -0.108114030 C10 C 0.989372110 0.160925330 -0.035839890 C11 C 0.292617090 0.130039190 0.142955560 C12 C 0.580742600 0.105269900 -0.231128190 C13 C 0.806318640 0.055565020 0.027278880 C14 C 0.918494470 0.138948690 0.087505750 C15 C 0.782625310 0.088828950 -0.263622780 C16 C 0.671142880 0.098269320 -0.152376860 C17 C 0.858430490 -0.004078490 0.026104350 C18 C 0.666401670 0.099453340 0.053235880 C19 C 0.829529150 0.026842530 0.129590910 C20 C 0.854705040 0.116530940 0.004387420 C21 C 0.893911590 -0.038092570 -0.289365650 C22 C 0.928783320 0.136822890 -0.321411770 C23 C 0.839355880 0.024154230 -0.279107450 C24 C 0.811138620 0.054355920 -0.178349280 C25 C 0.863531420 -0.005630110 -0.178660400 C26 C 0.910558250 -0.063784430 0.028305110 C27 C 1.133487640 0.205818180 -0.270851460 C28 C 0.290651990 0.129434960 -0.052214680 C29 C 0.916981410 -0.067015820 -0.168421600 N1 N 1.054623070 0.183773690 0.043017680 N2 N 0.383679600 0.122956680 0.217066070 N3 N 0.882275610 -0.033429640 0.124558530 H1 H 0.770081020 0.091937650 0.273487410 H2 H 1.050472160 0.184383440 0.189744690 H3 H 0.568560550 0.108465520 0.335351430 H4 H 0.381266910 0.123725280 0.363341890 H5 H 0.580895440 0.104648930 -0.387890790 H6 H 0.914776860 0.139855500 0.245540140 H7 H 0.786325950 0.087913760 -0.422032670 H8 H 0.825838420 0.027767620 0.287615300 H9 H 0.935018460 0.136747870 -0.479751200 H10 H 0.844026850 0.022116980 -0.436708630 H11 H 0.878575730 -0.032260730 0.271073900 H12 H 0.939597990 -0.091383740 -0.240319160 H13 H 0.217324730 0.135161490 -0.106310140 H14 H 1.189247640 0.223236380 -0.358431080 H15 H 0.222422330 0.136145430 0.251351310 H16 H 1.171054860 0.222113640 0.005270130 H17 H 0.927395370 -0.084979080 0.120552990 O1 O 1.075490250 0.182657300 -0.551483920 O2 O 0.898847070 -0.039964310 -0.467909460 O3 O 0.387776490 0.120323670 -0.373086400 #END data_TH1_00495 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,1/2+y,1/2-z 4 1/2-x,-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,1/2-y,1/2+z 8 1/2+x,+y,1/2-z _cell_length_a 24.6921 _cell_length_b 21.5685 _cell_length_c 13.43 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.690672010 0.417535950 0.721124400 C2 C 0.549442630 0.237521470 0.909465820 C3 C 0.839696120 0.378136570 0.876362610 C4 C 0.620930330 0.328461910 0.704285330 C5 C 0.587094830 0.285332420 0.752813240 C6 C 0.936137210 0.357365160 0.773758720 C7 C 0.743990150 0.401192670 0.872944170 C8 C 0.889542760 0.364822680 0.934701220 C9 C 0.584972680 0.282802100 0.857463820 C10 C 0.840829910 0.380294820 0.771638950 C11 C 0.522204920 0.202405640 0.743042930 C12 C 0.617142390 0.323974140 0.913221570 C13 C 0.672207510 0.478664120 0.767477290 C14 C 0.793317690 0.392970750 0.717075090 C15 C 0.687492250 0.413797440 0.914643740 C16 C 0.650191300 0.366097400 0.865985770 C17 C 0.641967300 0.584462530 0.770770760 C18 C 0.651939930 0.368156640 0.760844840 C19 C 0.658206650 0.531684960 0.716485730 C20 C 0.745686050 0.403229670 0.767799730 C21 C 0.622999800 0.638457570 0.933534140 C22 C 0.790403140 0.388816710 0.926076150 C23 C 0.654607660 0.528221970 0.925481060 C24 C 0.670469950 0.476667640 0.872622400 C25 C 0.640059820 0.583090350 0.875490280 C26 C 0.611723650 0.690447290 0.772340060 C27 C 0.937826680 0.354624480 0.874465850 C28 C 0.518272300 0.197557320 0.843332810 C29 C 0.609009640 0.692218100 0.873027230 N1 N 0.889398880 0.369763190 0.722922500 N2 N 0.555400270 0.244746640 0.698139530 N3 N 0.627632970 0.638525950 0.721777940 H1 H 0.692006730 0.419101030 0.640001890 H2 H 0.890117010 0.371330850 0.647986550 H3 H 0.622273230 0.330035090 0.623482820 H4 H 0.556984830 0.246636250 0.623267770 H5 H 0.614595320 0.320849550 0.993644080 H6 H 0.794627850 0.394534180 0.636270190 H7 H 0.686162640 0.412231090 0.995643580 H8 H 0.659544030 0.533229720 0.635681490 H9 H 0.790879190 0.386833440 1.006723440 H10 H 0.652715880 0.528664400 1.006117820 H11 H 0.629028080 0.639404080 0.646845200 H12 H 0.596271910 0.734010630 0.910870720 H13 H 0.491636170 0.163573710 0.876626910 H14 H 0.975442620 0.344707560 0.912528110 H15 H 0.499366240 0.173132850 0.692726810 H16 H 0.971582520 0.349920320 0.727768200 H17 H 0.601490810 0.729914750 0.726150610 O1 O 0.889382530 0.362724590 1.026037570 O2 O 0.621088220 0.638192970 1.024864400 O3 O 0.547038660 0.234578010 1.000635350 #END data_TH1_00496 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 3/4-y,1/4+x,1/4+z 3 -x,1/2-y,+z 4 1/4+y,1/4-x,1/4+z 5 1/2+x,1/2+y,1/2+z 6 1/4-y,3/4+x,3/4+z 7 1/2-x,-y,1/2+z 8 3/4+y,3/4-x,3/4+z 9 -x,-y,-z 10 1/4+y,3/4-x,3/4-z 11 +x,1/2+y,-z 12 3/4-y,3/4+x,3/4-z 13 1/2-x,1/2-y,1/2-z 14 3/4+y,1/4-x,1/4-z 15 1/2+x,+y,1/2-z 16 1/4-y,1/4+x,1/4-z _cell_length_a 41.9107 _cell_length_b 41.9107 _cell_length_c 6.9094 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.376197290 0.108932390 0.399911020 C2 C 0.427728110 0.222786200 0.760304980 C3 C 0.286535050 0.102082060 0.703695460 C4 C 0.401503240 0.165003910 0.364369730 C5 C 0.413852100 0.192289190 0.457331360 C6 C 0.229035740 0.094887300 0.505669980 C7 C 0.343867550 0.107793830 0.695697610 C8 C 0.256529750 0.099871080 0.817770930 C9 C 0.414758320 0.194136500 0.660658800 C10 C 0.286126010 0.100592990 0.500201460 C11 C 0.437395960 0.244497070 0.435724410 C12 C 0.403148040 0.168335480 0.770333600 C13 C 0.396117500 0.082330670 0.490723190 C14 C 0.314724930 0.102709800 0.393494710 C15 C 0.377601150 0.111754520 0.775933000 C16 C 0.391085860 0.141686620 0.679851720 C17 C 0.429550920 0.035815940 0.498395020 C18 C 0.390315710 0.140135820 0.475556230 C19 C 0.412170350 0.058699620 0.392268330 C20 C 0.343123540 0.106263310 0.491393930 C21 C 0.448764590 0.013057150 0.815342740 C22 C 0.315931160 0.105722350 0.799606240 C23 C 0.413868410 0.061494950 0.798368170 C24 C 0.396891220 0.083848740 0.695028120 C25 C 0.430516670 0.037057020 0.701880390 C26 C 0.463013460 -0.010793370 0.502718740 C27 C 0.227764450 0.096150950 0.701398620 C28 C 0.438954190 0.247794180 0.630502860 C29 C 0.464916620 -0.010959460 0.698405810 N1 N 0.257160650 0.097010850 0.406218020 N2 N 0.425287780 0.217720420 0.349782450 N3 N 0.445955190 0.011737100 0.403837020 H1 H 0.375607500 0.107750070 0.242284160 H2 H 0.256923900 0.095950490 0.260604780 H3 H 0.400910420 0.163816870 0.207365140 H4 H 0.424614520 0.216348070 0.204315370 H5 H 0.404175600 0.170497060 0.926550780 H6 H 0.314148990 0.101533350 0.236484730 H7 H 0.378187760 0.112936280 0.933321470 H8 H 0.411576230 0.057527490 0.235259800 H9 H 0.315438480 0.106786580 0.956335370 H10 H 0.415082630 0.061790490 0.955075270 H11 H 0.445231050 0.010894560 0.258230500 H12 H 0.478606040 -0.029113030 0.772449720 H13 H 0.448665640 0.269278330 0.694143760 H14 H 0.205135560 0.094405600 0.775897650 H15 H 0.445620880 0.262812000 0.337002340 H16 H 0.207923740 0.092132030 0.416798050 H17 H 0.474848170 -0.028435380 0.413433160 O1 O 0.256387570 0.101128170 0.995262780 O2 O 0.449891030 0.013726390 0.992822310 O3 O 0.428714520 0.224856920 0.937416950 #END data_TH1_00497 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,-y,1/2-z 3 -x,1/2+y,1/2-z 4 1/2-x,1/2-y,+z 5 -x,-y,-z 6 1/2-x,+y,1/2+z 7 +x,1/2-y,1/2+z 8 1/2+x,1/2+y,-z _cell_length_a 15.6735 _cell_length_b 13.4674 _cell_length_c 27.0348 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.253971210 0.596458800 0.086296650 C2 C -0.073802290 0.400908480 0.065833120 C3 C 0.391171350 0.455300580 -0.032823530 C4 C 0.089667560 0.609310340 0.078358780 C5 C 0.011208840 0.559068750 0.073384600 C6 C 0.480207520 0.566113670 -0.102963780 C7 C 0.302935980 0.450104710 0.040379540 C8 C 0.437068340 0.401699730 -0.072879030 C9 C 0.008555870 0.454706070 0.071072830 C10 C 0.392337680 0.559660740 -0.030109890 C11 C -0.141589060 0.565153180 0.065848230 C12 C 0.085417550 0.400974350 0.073791170 C13 C 0.291300040 0.547372700 0.132413130 C14 C 0.348598090 0.609713120 0.008039780 C15 C 0.250805880 0.403513950 0.082104180 C16 C 0.162052350 0.449884710 0.078644220 C17 C 0.356286610 0.539191550 0.212749210 C18 C 0.163822670 0.554714670 0.080925250 C19 C 0.324103200 0.595805500 0.173042140 C20 C 0.304624750 0.554934210 0.042680610 C21 C 0.388730130 0.374267940 0.252623230 C22 C 0.345666430 0.401379020 0.003119930 C23 C 0.321036420 0.387403910 0.168951430 C24 C 0.289601610 0.442538110 0.130161610 C25 C 0.354972260 0.434752680 0.210975620 C26 C 0.421409080 0.532723380 0.293231460 C27 C 0.481650860 0.466005800 -0.107694880 C28 C -0.148593820 0.465032400 0.063408250 C29 C 0.422045180 0.432163200 0.293872580 N1 N 0.437171870 0.612524640 -0.065535780 N2 N -0.064532790 0.611747850 0.070688310 N3 N 0.389730170 0.585582160 0.254151340 H1 H 0.255298170 0.677340690 0.088051810 H2 H 0.437921450 0.687192090 -0.063522320 H3 H 0.091018180 0.689873990 0.080106920 H4 H -0.062483950 0.686417480 0.072347030 H5 H 0.081215530 0.320721810 0.071900000 H6 H 0.349901870 0.690276600 0.009802720 H7 H 0.249481050 0.322754720 0.080347630 H8 H 0.325420650 0.676371030 0.174777230 H9 H 0.346014680 0.321132810 0.000001420 H10 H 0.320950430 0.306914310 0.168721540 H11 H 0.390607640 0.660318930 0.255341250 H12 H 0.447563150 0.392465590 0.325345560 H13 H -0.210489280 0.430370670 0.059575920 H14 H 0.516285460 0.431492500 -0.137723090 H15 H -0.196419110 0.613989720 0.064115320 H16 H 0.512938180 0.615084620 -0.128461290 H17 H 0.445873600 0.576991760 0.323527020 O1 O 0.436799260 0.310755230 -0.075888340 O2 O 0.388176940 0.283140830 0.251773310 O3 O -0.077446960 0.309959220 0.063735730 #END data_TH1_00498 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 +x,-y,1/2+z 3 1/2+x,1/2+y,+z 4 1/2+x,1/2-y,1/2+z _cell_length_a 10.5534 _cell_length_b 18.0862 _cell_length_c 16.7999 _cell_angle_alpha 90.0 _cell_angle_beta 54.1438 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.364348060 1.005412590 0.365590020 C2 C 0.367339180 0.775057940 0.124350770 C3 C 0.311072030 1.197073930 0.234780400 C4 C 0.255565630 0.880835810 0.353544140 C5 C 0.259687270 0.825980570 0.292427400 C6 C 0.081681200 1.302997080 0.348971730 C7 C 0.437688620 1.082569890 0.224510810 C8 C 0.299432430 1.261759380 0.184748620 C9 C 0.361950840 0.832554940 0.189544580 C10 C 0.209002300 1.189084400 0.337487090 C11 C 0.164287950 0.710629220 0.275460200 C12 C 0.460311520 0.894749470 0.148318840 C13 C 0.535773170 1.009195130 0.327697970 C14 C 0.221114900 1.127524950 0.384156550 C15 C 0.554416560 1.018878270 0.175641660 C16 C 0.456443500 0.948344170 0.207854250 C17 C 0.753864860 1.010412730 0.337451740 C18 C 0.353207330 0.941065650 0.311063840 C19 C 0.591303220 1.006131620 0.384131840 C20 C 0.334458940 1.075215010 0.327710190 C21 C 1.029695620 1.022271780 0.184701300 C22 C 0.425698420 1.142691020 0.179087550 C23 C 0.797738780 1.020678100 0.179063330 C24 C 0.639113860 1.016511830 0.224497360 C25 C 0.858039100 1.017703970 0.234744220 C26 C 0.970562620 1.011527020 0.348918840 C27 C 0.176067110 1.313997900 0.250600100 C28 C 0.259790570 0.713583320 0.176089680 C29 C 1.076996190 1.018567830 0.250545470 N1 N 0.096311930 1.242691520 0.392100210 N2 N 0.163001580 0.764721960 0.332786380 N3 N 0.813545240 1.007508230 0.392057790 H1 H 0.284666810 0.999769330 0.445215560 H2 H 0.023403120 1.236863740 0.465579810 H3 H 0.176211280 0.875237420 0.432860560 H4 H 0.089915530 0.760133180 0.406419530 H5 H 0.537674550 0.898183100 0.068879130 H6 H 0.141771550 1.121880640 0.463467540 H7 H 0.633968030 1.024515610 0.096136480 H8 H 0.511902210 1.000515300 0.463443940 H9 H 0.502475500 1.150454610 0.100185940 H10 H 0.880993920 1.026312270 0.100160580 H11 H 0.738791510 1.002290770 0.465538230 H12 H 1.200461640 1.021610350 0.218618570 H13 H 0.258067880 0.669907670 0.132757850 H14 H 0.161545750 1.362276790 0.218680990 H15 H 0.083640910 0.665407690 0.315185030 H16 H -0.010581240 1.341187630 0.399048300 H17 H 1.003481490 1.008683120 0.398989520 O1 O 0.387299840 1.269710010 0.095286360 O2 O 1.122425550 1.028662300 0.095243410 O3 O 0.455644500 0.779795550 0.034489420 #END data_TH1_00499 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,1/2+z 3 1/2-x,1/2+y,1/2+z 4 1/2+x,1/2-y,+z _cell_length_a 13.7005 _cell_length_b 10.2922 _cell_length_c 17.9084 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.633829040 0.526646250 0.751178370 C2 C 0.455818240 1.037879360 0.751170840 C3 C 0.479809600 0.352960430 0.566309700 C4 C 0.653588240 0.776905180 0.751177650 C5 C 0.607603100 0.899465350 0.751169730 C6 C 0.579057730 0.228607030 0.450743950 C7 C 0.484410450 0.470181230 0.683099990 C8 C 0.422009250 0.295220500 0.504356140 C9 C 0.505129550 0.909171420 0.751173420 C10 C 0.582381220 0.345415910 0.567021560 C11 C 0.620208810 1.132524490 0.751121400 C12 C 0.448977670 0.794684560 0.751177640 C13 C 0.587384730 0.461902520 0.819219530 C14 C 0.636453100 0.400497830 0.626060720 C15 C 0.444300890 0.541935160 0.751177160 C16 C 0.493733140 0.674982870 0.751182280 C17 C 0.582370920 0.345360870 0.935322780 C18 C 0.596704610 0.666598810 0.751183920 C19 C 0.636445640 0.400462330 0.876290580 C20 C 0.587386830 0.461916200 0.683137890 C21 C 0.421999190 0.295175740 0.997988930 C22 C 0.431755550 0.416359390 0.625432370 C23 C 0.431750980 0.416341810 0.876920490 C24 C 0.484407560 0.470171060 0.819256970 C25 C 0.479800190 0.352917990 0.936037180 C26 C 0.579042930 0.228495090 1.051581680 C27 C 0.480383700 0.232448280 0.446670940 C28 C 0.522093820 1.148647480 0.751125800 C29 C 0.480369580 0.232349900 1.055656490 N1 N 0.629468050 0.282967210 0.508760210 N2 N 0.662670770 1.012301200 0.751147650 N3 N 0.629455900 0.282873350 0.993571740 H1 H 0.713278470 0.520237620 0.751175380 H2 H 0.702865300 0.277681480 0.509383950 H3 H 0.732723710 0.770478030 0.751172330 H4 H 0.735982030 1.005127190 0.751140730 H5 H 0.370271160 0.805451670 0.751172260 H6 H 0.715591720 0.394138270 0.626081190 H7 H 0.364971620 0.548334800 0.751174040 H8 H 0.715583530 0.394088310 0.876268100 H9 H 0.352747830 0.420509900 0.623240900 H10 H 0.352743450 0.420499910 0.879110070 H11 H 0.702852800 0.277579260 0.992946110 H12 H 0.442588080 0.188406460 1.102283900 H13 H 0.490704500 1.245067550 0.751101200 H14 H 0.442606130 0.188538250 0.400031370 H15 H 0.670592190 1.213628650 0.751098260 H16 H 0.623646000 0.182420870 0.408433020 H17 H 0.623627960 0.182272000 1.093880990 O1 O 0.332539370 0.300810120 0.502711190 O2 O 0.332526910 0.300709690 0.999616020 O3 O 0.366571860 1.048377170 0.751149770 #END data_TH1_00500 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,+y,1/2-z 4 1/2-x,1/2-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,-y,1/2+z 8 1/2+x,1/2+y,1/2-z _cell_length_a 6.9152 _cell_length_b 24.342 _cell_length_c 39.4834 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.063821960 0.369359390 0.586780260 C2 C 0.468555390 0.574081570 0.611680490 C3 C 0.356060810 0.264654490 0.658545980 C4 C 0.050687190 0.473530590 0.599927080 C5 C 0.154256970 0.522486180 0.605869540 C6 C 0.150696600 0.199913660 0.704344780 C7 C 0.355415680 0.330469760 0.612765010 C8 C 0.466268010 0.229529370 0.682564910 C9 C 0.357775810 0.522707170 0.605451640 C10 C 0.152549410 0.265435920 0.658758820 C11 C 0.153479820 0.619276470 0.618081980 C12 C 0.456890920 0.473309070 0.599012950 C13 C 0.146753180 0.350897280 0.552773580 C14 C 0.049527530 0.298895410 0.635863740 C15 C 0.439961100 0.368666320 0.585872910 C16 C 0.356047370 0.425489000 0.593209050 C17 C 0.140924540 0.319633960 0.495097310 C18 C 0.151681270 0.425833640 0.593697550 C19 C 0.041630520 0.335719190 0.524669530 C20 C 0.151051070 0.330869140 0.613243630 C21 C 0.450682800 0.302182930 0.463211530 C22 C 0.455724380 0.297785450 0.635128650 C23 C 0.447783740 0.334802010 0.523376280 C24 C 0.351117340 0.350510430 0.552261660 C25 C 0.344390420 0.319067760 0.494251360 C26 C 0.131725840 0.288321950 0.437350220 C27 C 0.346228140 0.197250940 0.705468550 C28 C 0.349049460 0.622311160 0.618035420 C29 C 0.326999920 0.286864370 0.434854120 N1 N 0.054868490 0.232788760 0.681833980 N2 N 0.057114120 0.571159150 0.612220880 N3 N 0.039561150 0.304123280 0.466397840 H1 H -0.093853900 0.369649570 0.587162190 H2 H -0.090750200 0.233411420 0.681941320 H3 H -0.106370030 0.473801170 0.600306260 H4 H -0.088510240 0.570905290 0.612509820 H5 H 0.613550150 0.474846630 0.598867290 H6 H -0.107529740 0.299197830 0.636234990 H7 H 0.597398730 0.368375960 0.585494300 H8 H -0.115425470 0.336009300 0.525059110 H9 H 0.612362850 0.296255190 0.635608790 H10 H 0.604284140 0.333919860 0.521910060 H11 H -0.106018270 0.304558550 0.467059920 H12 H 0.395641850 0.274167700 0.411518520 H13 H 0.421067870 0.660999750 0.622761560 H14 H 0.417813310 0.170837490 0.723578880 H15 H 0.062308520 0.654660210 0.622747330 H16 H 0.059133400 0.176244110 0.721152560 H17 H 0.037491220 0.277093300 0.416558580 O1 O 0.643714080 0.228287310 0.682782930 O2 O 0.628024450 0.301399480 0.461972670 O3 O 0.646016710 0.575115560 0.611433280 #END data_TH1_00501 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 13.4947 _cell_length_b 18.115 _cell_length_c 23.9844 _cell_angle_alpha 90.0 _cell_angle_beta 100.4483 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.342388590 0.422946140 0.728934350 C2 C 0.079604550 0.418702300 0.508947940 C3 C 0.215832640 0.241698940 0.809329370 C4 C 0.321659240 0.420844400 0.619458660 C5 C 0.255319800 0.419821790 0.566775770 C6 C 0.336660110 0.128479400 0.863197370 C7 C 0.200989730 0.356162220 0.756821520 C8 C 0.167101740 0.180956670 0.836171700 C9 C 0.150300810 0.419770260 0.564256470 C10 C 0.320596630 0.242439670 0.810896290 C11 C 0.230165070 0.417818860 0.464921600 C12 C 0.112226390 0.420747590 0.615126630 C13 C 0.305775120 0.490758340 0.757186020 C14 C 0.366006710 0.300324280 0.785308170 C15 C 0.148585420 0.422865170 0.725436240 C16 C 0.176859970 0.421743330 0.666583440 C17 C 0.319223280 0.606502780 0.806797310 C18 C 0.282166690 0.421788950 0.668517780 C19 C 0.365072850 0.547674690 0.782522450 C20 C 0.306281920 0.356242680 0.758703460 C21 C 0.165260120 0.668908890 0.830665150 C22 C 0.156800120 0.299622450 0.781821040 C23 C 0.155861580 0.548216480 0.779013360 C24 C 0.200481290 0.490752320 0.755301730 C25 C 0.214452830 0.607171780 0.805208910 C26 C 0.334425260 0.722403370 0.856520030 C27 C 0.236444950 0.124446220 0.863217990 C28 C 0.128502860 0.417713170 0.459530780 C29 C 0.234178240 0.726424120 0.856443520 N1 N 0.378495160 0.185359850 0.837996700 N2 N 0.292568190 0.418840910 0.516644020 N3 N 0.376692260 0.664592760 0.832610360 H1 H 0.423630050 0.422976640 0.730400600 H2 H 0.453442410 0.186002000 0.839067440 H3 H 0.402586790 0.420872820 0.620938270 H4 H 0.367737900 0.418875490 0.518546770 H5 H 0.031026510 0.420672140 0.611747180 H6 H 0.446926350 0.300377620 0.786757940 H7 H 0.067466750 0.422828700 0.723971970 H8 H 0.445994270 0.547685700 0.783979020 H9 H 0.076379730 0.297441560 0.781356800 H10 H 0.075423840 0.550366150 0.778496770 H11 H 0.451645180 0.663999970 0.833698720 H12 H 0.203008450 0.772892580 0.875718420 H13 H 0.081145780 0.416889290 0.418004440 H14 H 0.205621080 0.078720790 0.883522390 H15 H 0.267842370 0.417103890 0.428707300 H16 H 0.389333860 0.087030870 0.883068440 H17 H 0.386786590 0.764591650 0.875460050 O1 O 0.075884450 0.179306640 0.835248690 O2 O 0.074037270 0.670493700 0.829729820 O3 O -0.012190920 0.418616280 0.505862400 #END data_TH1_00502 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 11.6696 _cell_length_b 10.8468 _cell_length_c 21.6928 _cell_angle_alpha 90.0 _cell_angle_beta 106.724 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.157735130 0.517124720 0.071937260 C2 C 0.340477770 0.026109650 0.148507920 C3 C 0.485323950 0.699761920 0.070474200 C4 C 0.144167820 0.281503900 0.051813640 C5 C 0.191173300 0.163644740 0.071950920 C6 C 0.501327110 0.837515830 -0.035213850 C7 C 0.367871720 0.573186660 0.121071060 C8 C 0.601077010 0.760252940 0.073299370 C9 C 0.290137590 0.149926810 0.126808290 C10 C 0.385604270 0.711343450 0.015834510 C11 C 0.184170820 -0.056032860 0.056310070 C12 C 0.341743680 0.255626970 0.161405220 C13 C 0.133740660 0.566924190 0.132924830 C14 C 0.276270520 0.653598270 0.013684030 C15 C 0.340722500 0.494270440 0.173494630 C16 C 0.295989010 0.370730750 0.141820770 C17 C 0.021120770 0.660924620 0.197215140 C18 C 0.196568500 0.383220720 0.086647640 C19 C 0.028634970 0.619341090 0.136917160 C20 C 0.268413210 0.585559380 0.065908630 C21 C 0.112558100 0.692649500 0.316400060 C22 C 0.474510080 0.629615930 0.123085650 C23 C 0.225626900 0.595169500 0.246936190 C24 C 0.233125450 0.554537790 0.188124640 C25 C 0.119428350 0.649135760 0.252556250 C26 C -0.093284890 0.755284780 0.260685910 C27 C 0.600535990 0.830067390 0.015810410 C28 C 0.279074360 -0.075621630 0.108576000 C29 C -0.002139940 0.746707010 0.315721740 N1 N 0.396518620 0.780430470 -0.035867540 N2 N 0.140593640 0.059459150 0.037991980 N3 N -0.083269310 0.714082190 0.202892040 H1 H 0.081031040 0.526705240 0.029363100 H2 H 0.325051450 0.788595510 -0.074914040 H3 H 0.067768180 0.291088310 0.009408220 H4 H 0.069792180 0.069491230 -0.001247280 H5 H 0.417835440 0.241961740 0.203409890 H6 H 0.199843820 0.663115410 -0.028712960 H7 H 0.417316630 0.484704590 0.216001360 H8 H -0.047748850 0.628877740 0.094499980 H9 H 0.552910890 0.622489680 0.164426600 H10 H 0.299691930 0.587435740 0.290434230 H11 H -0.153499910 0.722426310 0.163230770 H12 H -0.012835630 0.780168660 0.360708000 H13 H 0.311458290 -0.168128470 0.121829060 H14 H 0.682139650 0.876278540 0.014863190 H15 H 0.137412430 -0.130439290 0.026076370 H16 H 0.499219640 0.888937990 -0.078330210 H17 H -0.179125260 0.795147090 0.259239710 O1 O 0.689050970 0.751227780 0.120493030 O2 O 0.197294970 0.683228470 0.365208470 O3 O 0.426736630 0.012233610 0.196194990 #END data_TH1_00503 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,1/2+z 3 1/2-x,1/2+y,1/2+z 4 1/2+x,1/2-y,+z _cell_length_a 11.1944 _cell_length_b 22.4769 _cell_length_c 10.2552 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.201914800 0.949628360 0.882508530 C2 C -0.272369080 0.845935350 0.871458120 C3 C 0.281703560 0.931321670 1.292078500 C4 C 0.053128360 0.874584840 0.780777790 C5 C -0.063152780 0.850474600 0.781117860 C6 C 0.494456170 0.879905650 1.377226510 C7 C 0.154068550 0.961833480 1.114344900 C8 C 0.303312110 0.926460420 1.434750970 C9 C -0.149457190 0.871020200 0.870189000 C10 C 0.366333440 0.910540210 1.201371410 C11 C -0.206212040 0.781878930 0.691655510 C12 C -0.118143200 0.916055830 0.959172900 C13 C 0.176523330 1.016070570 0.867840060 C14 C 0.344915780 0.915385690 1.066300520 C15 C 0.044042880 0.988374390 1.048150720 C16 C -0.004695240 0.939637730 0.958985900 C17 C 0.195084180 1.114290070 0.777955170 C18 C 0.081127680 0.918609260 0.869016640 C19 C 0.228564640 1.053816250 0.778624390 C20 C 0.239800340 0.940790390 1.024289610 C21 C 0.073771240 1.199536600 0.867234590 C22 C 0.175126920 0.957069540 1.246139560 C23 C 0.058181110 1.096190400 0.957008180 C24 C 0.090753600 1.037154530 0.957808250 C25 C 0.109783440 1.135856740 0.867017430 C26 C 0.215100320 1.212304070 0.686481080 C27 C 0.416859460 0.898986430 1.469528140 C28 C -0.293327150 0.799625640 0.774646670 C29 C 0.133706150 1.235887960 0.769409820 N1 N 0.471131560 0.885220610 1.246872850 N2 N -0.094220940 0.806140870 0.693685080 N3 N 0.245723560 1.153431490 0.689516820 H1 H 0.268095430 0.933384140 0.813075880 H2 H 0.531562950 0.870381430 1.181796170 H3 H 0.119077310 0.858415880 0.711636900 H4 H -0.032324390 0.791504710 0.630044230 H5 H -0.186600100 0.930897880 1.026484110 H6 H 0.410810870 0.899211200 0.997104490 H7 H -0.022035270 1.004590480 1.117485120 H8 H 0.294488610 1.037622260 0.709483240 H9 H 0.111792960 0.972636130 1.318454560 H10 H -0.007195040 1.114178280 1.024283480 H11 H 0.306741200 1.137903630 0.625879680 H12 H 0.111382990 1.282652660 0.764580170 H13 H -0.381064040 0.779559840 0.770621330 H14 H 0.437890960 0.894148610 1.571914820 H15 H -0.220113870 0.747554730 0.619086270 H16 H 0.579217390 0.859392120 1.401186740 H17 H 0.260535550 1.238605250 0.613178370 O1 O 0.230618780 0.944300400 1.515381550 O2 O -0.000409090 1.219202820 0.944124080 O3 O -0.348863590 0.863239090 0.948374300 #END data_TH1_00504 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,-z _cell_length_a 14.9087 _cell_length_b 13.1714 _cell_length_c 13.031 _cell_angle_alpha 90.0 _cell_angle_beta 43.8831 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.674564220 0.385462530 0.994407840 C2 C 0.163307190 0.217466450 1.485529290 C3 C 0.751995410 0.264421410 0.629143040 C4 C 0.434930910 0.412800360 1.243198560 C5 C 0.312033210 0.369134590 1.360671990 C6 C 0.835086300 0.388734720 0.400536040 C7 C 0.686619170 0.246079120 0.860041350 C8 C 0.776879000 0.217531120 0.506710670 C9 C 0.292468720 0.264368870 1.362237460 C10 C 0.769772890 0.369187220 0.630423680 C11 C 0.088273470 0.388663670 1.591863010 C12 C 0.397408660 0.203569360 1.244735530 C13 C 0.760020930 0.320655960 0.993646520 C14 C 0.745903250 0.412838630 0.747075040 C15 C 0.640946430 0.191621420 0.994664650 C16 C 0.517423100 0.246056300 1.129986600 C17 C 0.919083010 0.285996710 0.992170850 C18 C 0.535763060 0.351368620 1.129771440 C19 C 0.847345110 0.356317210 0.992853790 C20 C 0.704859390 0.351391650 0.859979800 C21 C 0.976971190 0.106035850 0.991588040 C22 C 0.709969160 0.203606100 0.746093240 C23 C 0.811903910 0.146803990 0.993125990 C24 C 0.741807790 0.215325730 0.993785470 C25 C 0.901871440 0.180910060 0.992303830 C26 C 1.078688830 0.253021160 0.990659920 C27 C 0.819909580 0.288618370 0.392600240 C28 C 0.062948040 0.288547150 1.600110220 C29 C 1.066801070 0.151065760 0.990741620 N1 N 0.811134560 0.428843460 0.515182670 N2 N 0.208572020 0.428780060 1.476440340 N3 N 1.007699040 0.319336880 0.991345770 H1 H 0.688654850 0.466720740 0.994297160 H2 H 0.823792970 0.503788170 0.516322950 H3 H 0.449007220 0.493736740 1.243042720 H4 H 0.222789220 0.503725600 1.475088810 H5 H 0.379180890 0.123197930 1.249202130 H6 H 0.759925080 0.493774340 0.747011540 H7 H 0.626873970 0.110487510 0.994769850 H8 H 0.861363430 0.437261470 0.992733780 H9 H 0.697213130 0.123232340 0.741851860 H10 H 0.800916070 0.065441230 0.993195860 H11 H 1.019859160 0.394563170 0.991250440 H12 H 1.124361020 0.100563850 0.990172670 H13 H -0.033268630 0.259106560 1.692885490 H14 H 0.839640240 0.259185150 0.300443370 H15 H 0.014979420 0.442609620 1.675914020 H16 H 0.866963670 0.442687840 0.316834870 H17 H 1.144890740 0.287861270 0.990039260 O1 O 0.761914190 0.126350530 0.503608400 O2 O 0.963385920 0.014112260 0.991644870 O3 O 0.144284380 0.126287140 1.488888780 #END data_TH1_00505 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 1/2-x,1/2+y,-z 4 -x,-y,+z _cell_length_a 19.4337 _cell_length_b 24.744 _cell_length_c 6.9184 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.174253340 0.626810850 0.239565510 C2 C 0.214791400 0.829690960 0.643560010 C3 C -0.010994570 0.571594700 0.520665050 C4 C 0.195770340 0.730037870 0.226153270 C5 C 0.205431430 0.778554750 0.329542920 C6 C -0.125079800 0.537773270 0.308509590 C7 C 0.105222240 0.606153670 0.526975490 C8 C -0.073132360 0.553055010 0.627133780 C9 C 0.204656400 0.778778390 0.532970030 C10 C -0.009384090 0.572176550 0.317286340 C11 C 0.225335720 0.874480570 0.328499900 C12 C 0.194080440 0.729829560 0.632175290 C13 C 0.229918400 0.590656140 0.326666130 C14 C 0.049819800 0.589830980 0.217826170 C15 C 0.172586920 0.626134760 0.615537660 C16 C 0.184639400 0.682438850 0.531507330 C17 C 0.325549300 0.529196480 0.328017460 C18 C 0.185539100 0.682774300 0.327232120 C19 C 0.277379150 0.560630390 0.225118180 C20 C 0.106165080 0.606533830 0.322703820 C21 C 0.375780150 0.495461010 0.641512220 C22 C 0.047394590 0.588907250 0.623805360 C23 C 0.276099780 0.559567350 0.631130100 C24 C 0.229044370 0.590268610 0.530941890 C25 C 0.325236960 0.528453490 0.531437200 C26 C 0.421320620 0.467647630 0.326009900 C27 C -0.129999900 0.536209310 0.503711810 C28 C 0.225173240 0.877492000 0.523973780 C29 C 0.423811400 0.465138940 0.521449200 N1 N -0.066924520 0.555117340 0.216179090 N2 N 0.215834290 0.826789750 0.232309940 N3 N 0.373961630 0.498532020 0.230299970 H1 H 0.174948760 0.627094840 0.081959440 H2 H -0.065658540 0.555566600 0.070662140 H3 H 0.196457160 0.730303040 0.069165460 H4 H 0.216365370 0.826535980 0.086751190 H5 H 0.193758390 0.731358940 0.788759710 H6 H 0.050535850 0.590120960 0.060839810 H7 H 0.171887070 0.625852210 0.772905220 H8 H 0.278054920 0.560919420 0.068130540 H9 H 0.044519030 0.587970490 0.780243830 H10 H 0.277209060 0.558122710 0.787696420 H11 H 0.374090710 0.499123570 0.084746470 H12 H 0.461900620 0.440318580 0.592943170 H13 H 0.232831880 0.915838450 0.595853140 H14 H -0.176726050 0.522281050 0.572487670 H15 H 0.232975240 0.909547210 0.237271850 H16 H -0.166775510 0.525423170 0.214467240 H17 H 0.456567430 0.445413700 0.234432010 O1 O -0.075552390 0.552260930 0.804403130 O2 O 0.376331010 0.494262400 0.818875810 O3 O 0.214267590 0.830726000 0.820937590 #END data_TH1_00506 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 11.3891 _cell_length_b 19.3772 _cell_length_c 16.1882 _cell_angle_alpha 90.0 _cell_angle_beta 91.9934 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.410899010 0.693081860 0.323480810 C2 C -0.052283360 0.569118960 0.295886240 C3 C 0.548021560 0.588179570 0.541193200 C4 C 0.250679990 0.630468070 0.234190040 C5 C 0.137583380 0.600804780 0.229922890 C6 C 0.766288460 0.522990530 0.543424230 C7 C 0.398543350 0.654263750 0.467115500 C8 C 0.589804320 0.553020450 0.618397860 C9 C 0.067124230 0.600247070 0.299646450 C10 C 0.616613370 0.588781850 0.470532050 C11 C -0.015201280 0.542560260 0.150891890 C12 C 0.111101180 0.629746690 0.373891980 C13 C 0.384952990 0.765565390 0.355168810 C14 C 0.576127880 0.622290800 0.397657340 C15 C 0.282423060 0.692706190 0.453240230 C16 C 0.221464140 0.658718460 0.378171940 C17 C 0.391055930 0.889414720 0.358437190 C18 C 0.291318520 0.658942650 0.307696110 C19 C 0.422878880 0.826545220 0.321498020 C20 C 0.468296520 0.654487840 0.396589350 C21 C 0.287472830 0.955950340 0.468146120 C22 C 0.438201860 0.621535210 0.538189120 C23 C 0.284171610 0.826812140 0.461639320 C24 C 0.315150770 0.765401940 0.425671540 C25 C 0.321582380 0.889973450 0.428659720 C26 C 0.398335980 1.013441250 0.360560610 C27 C 0.704733560 0.520495510 0.613459550 C28 C -0.087372130 0.540327960 0.215595040 C29 C 0.331781530 1.017593340 0.428111000 N1 N 0.724648550 0.555910350 0.473673720 N2 N 0.094080830 0.571720920 0.156948070 N3 N 0.427752740 0.951652290 0.326123620 H1 H 0.464757470 0.693236380 0.269087120 H2 H 0.773582980 0.556406570 0.423041920 H3 H 0.304357260 0.630630980 0.180025210 H4 H 0.144649700 0.572173670 0.107137250 H5 H 0.054705650 0.628487650 0.426450410 H6 H 0.629744730 0.622457880 0.343462080 H7 H 0.228649320 0.692546750 0.507553280 H8 H 0.476531550 0.826680860 0.267320700 H9 H 0.387519030 0.620143250 0.593617020 H10 H 0.230800230 0.828994240 0.515731100 H11 H 0.477457960 0.951130830 0.275874900 H12 H 0.310003690 1.067267190 0.453919460 H13 H -0.173356440 0.516889770 0.208849390 H14 H 0.740062290 0.494033560 0.667647640 H15 H -0.039743960 0.521454010 0.090783720 H16 H 0.851788520 0.499137910 0.538589360 H17 H 0.432034700 1.058659400 0.329981990 O1 O 0.531284420 0.551905850 0.680643180 O2 O 0.226985650 0.957520370 0.529413810 O3 O -0.115042260 0.568104790 0.356002290 #END data_TH1_00507 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,1/2-z 3 -x,1/2+y,-z 4 1/2-x,-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,1/2+z 7 +x,1/2-y,+z 8 1/2+x,+y,1/2-z _cell_length_a 21.0066 _cell_length_b 47.617 _cell_length_c 6.9115 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.025395550 0.093002480 0.993295630 C2 C 0.267795900 0.091299860 1.394746350 C3 C -0.065814550 0.161460870 1.293732510 C4 C 0.148588740 0.092977430 0.978432440 C5 C 0.206560090 0.092546500 1.081219220 C6 C -0.122254420 0.205747550 1.093378640 C7 C -0.008459480 0.117505220 1.287962420 C8 C -0.096415500 0.184355630 1.406690850 C9 C 0.206959860 0.091762310 1.284788080 C10 C -0.065154280 0.161975270 1.090129740 C11 C 0.321040750 0.092497190 1.078840780 C12 C 0.148604290 0.091415530 1.384747250 C13 C -0.008316180 0.067115240 1.074203780 C14 C -0.036007200 0.140149840 0.984486850 C15 C 0.024833090 0.091557000 1.369545750 C16 C 0.091978360 0.091836390 1.284668720 C17 C -0.065657840 0.023508510 1.064880110 C18 C 0.092246030 0.092621410 1.080242810 C19 C -0.036348440 0.046073270 0.967332930 C20 C -0.008133440 0.118276580 1.083535860 C21 C -0.097076100 -0.001230860 1.372844230 C22 C -0.036932170 0.138824850 1.390831200 C23 C -0.037266140 0.044275230 1.373586990 C24 C -0.008640640 0.066315570 1.278627080 C25 C -0.066313760 0.022457900 1.268384470 C26 C -0.123086700 -0.020143750 1.052180900 C27 C -0.124555650 0.206528920 1.289146690 C28 C 0.324762690 0.091741250 1.274411730 C29 C -0.125391790 -0.022425640 1.247389970 N1 N -0.093614180 0.184279470 0.994976440 N2 N 0.264062500 0.092892920 0.983245480 N3 N -0.094287460 0.002009460 0.961734330 H1 H 0.025631550 0.093609740 0.835573380 H2 H -0.093086650 0.184604480 0.849287370 H3 H 0.148802370 0.093583190 0.821329390 H4 H 0.263663990 0.093455700 0.837587050 H5 H 0.150530750 0.090814000 1.541422630 H6 H -0.035760430 0.140745890 0.827382330 H7 H 0.024597810 0.090952950 1.527029910 H8 H -0.036108700 0.046685460 0.810231400 H9 H -0.038250620 0.139047550 1.547612150 H10 H -0.038586540 0.042850820 1.530067720 H11 H -0.093762420 0.002804180 0.816130810 H12 H -0.148538900 -0.040211090 1.314649390 H13 H 0.370572750 0.091445390 1.345809400 H14 H -0.147565660 0.223808170 1.362799500 H15 H 0.362830430 0.092830730 0.987060240 H16 H -0.142889930 0.222024730 1.003644940 H17 H -0.143849790 -0.035676670 0.956645920 O1 O -0.097474740 0.184292620 1.584261260 O2 O -0.098166880 -0.002524010 1.550189540 O3 O 0.269143720 0.090624610 1.572238190 #END data_TH1_00508 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 21.5945 _cell_length_b 10.3652 _cell_length_c 25.9535 _cell_angle_alpha 90.0 _cell_angle_beta 127.5141 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.297069360 0.770128460 0.768842850 C2 C 0.228412970 1.117054260 0.564698120 C3 C 0.390049050 1.042171410 0.925758020 C4 C 0.198736190 0.855936310 0.651403200 C5 C 0.184278940 0.941714980 0.603006430 C6 C 0.335228790 1.052169400 0.999029710 C7 C 0.384851110 0.946200630 0.838387550 C8 C 0.424792700 1.138388760 0.979143940 C9 C 0.242976260 1.026178400 0.615357200 C10 C 0.330779440 0.957649520 0.912201830 C11 C 0.096197550 1.026237380 0.494600770 C12 C 0.316488160 1.023946360 0.676796820 C13 C 0.369698360 0.698955790 0.786696170 C14 C 0.298261310 0.866775350 0.861466030 C15 C 0.406548320 0.925277660 0.792903430 C16 C 0.330702370 0.940295510 0.724091430 C17 C 0.450773980 0.516707440 0.807771090 C18 C 0.271249070 0.855969680 0.711054330 C19 C 0.379787190 0.567193200 0.790513290 C20 C 0.325365550 0.861875750 0.825285040 C21 C 0.585608660 0.547404450 0.839161940 C22 C 0.416523150 1.034829390 0.887927270 C23 C 0.498450960 0.733745900 0.816609020 C24 C 0.429207720 0.783192520 0.799775840 C25 C 0.510503290 0.599526220 0.820916870 C26 C 0.530991430 0.332816550 0.828673700 C27 C 0.392321710 1.136152420 1.014590880 C28 C 0.150041450 1.109872790 0.503309250 C29 C 0.590733300 0.407050020 0.841917700 N1 N 0.304843570 0.965105330 0.949513010 N2 N 0.111987480 0.944152010 0.542502860 N3 N 0.462804360 0.384663550 0.812055650 H1 H 0.251174950 0.705094880 0.758757570 H2 H 0.262430270 0.904532760 0.939728640 H3 H 0.153037510 0.791144770 0.641378440 H4 H 0.070072480 0.883637440 0.533773150 H5 H 0.360425840 1.090170930 0.684773870 H6 H 0.252545790 0.801977840 0.851402590 H7 H 0.452371100 0.990220460 0.802974860 H8 H 0.334063120 0.502441840 0.780468750 H9 H 0.462214640 1.101228640 0.899593120 H10 H 0.545566770 0.794903080 0.827028810 H11 H 0.419987170 0.325583590 0.802629500 H12 H 0.643963300 0.363127950 0.854933660 H13 H 0.135762710 1.173615250 0.464455870 H14 H 0.415157310 1.203899410 1.054043340 H15 H 0.037693190 1.019508210 0.449345150 H16 H 0.310388900 1.049078290 1.024804900 H17 H 0.533726930 0.228418190 0.830469130 O1 O 0.476500180 1.212939010 0.991711320 O2 O 0.638402640 0.618016780 0.850827120 O3 O 0.278820180 1.191472210 0.574528530 #END data_TH1_00509 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,1/2+y,1/2-z 4 1/2-x,-y,1/2+z _cell_length_a 13.7993 _cell_length_b 17.9238 _cell_length_c 10.4921 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.857178800 0.249969500 0.778266420 C2 C 1.034561010 0.249970210 0.277166990 C3 C 1.009878050 0.434679820 0.948977850 C4 C 0.837877270 0.249967570 0.532731660 C5 C 0.883688010 0.249973830 0.412608210 C6 C 0.911184660 0.550148030 1.070738750 C7 C 1.005456970 0.317988880 0.833983970 C8 C 1.067192290 0.496580280 1.005743540 C9 C 0.985440140 0.249969380 0.403313740 C10 C 0.908031290 0.433969320 0.956151760 C11 C 0.871467040 0.250019620 0.183961390 C12 C 1.041045320 0.249966070 0.515743640 C13 C 0.903208030 0.181987380 0.841881650 C14 C 0.854415500 0.374980760 0.902001580 C15 C 1.045369270 0.249969330 0.763688050 C16 C 0.996459050 0.249963040 0.633065780 C17 C 0.908037430 0.065985410 0.956217890 C18 C 0.894214250 0.249962140 0.641062350 C19 C 0.854420150 0.124966490 0.902044650 C20 C 0.903207450 0.317951780 0.841863740 C21 C 1.067196830 0.003372780 1.005803710 C22 C 1.057667480 0.375607070 0.886895000 C23 C 1.057669260 0.124335630 0.886920510 C24 C 1.005458340 0.181949220 0.833998440 C25 C 1.009883310 0.065270880 0.949031650 C26 C 0.911192670 -0.050172060 1.070868340 C27 C 1.009157100 0.554216850 1.067188810 C28 C 0.968899910 0.250014420 0.168362600 C29 C 1.009164350 -0.054244030 1.067305380 N1 N 0.861203330 0.492181470 1.017304620 N2 N 0.829157180 0.249994990 0.301800270 N3 N 0.861209990 0.007787630 1.017412660 H1 H 0.778290120 0.249973060 0.784377220 H2 H 0.788324920 0.491558800 1.022327310 H3 H 0.759300280 0.249973460 0.538861320 H4 H 0.756361770 0.250002460 0.308675430 H5 H 1.119201900 0.249970820 0.505355760 H6 H 0.775835480 0.374960890 0.908064910 H7 H 1.124138640 0.249971860 0.757585810 H8 H 0.775840810 0.124989520 0.908122170 H9 H 1.136114800 0.377796110 0.882998250 H10 H 1.136116340 0.122147400 0.883016480 H11 H 0.788331910 0.008413240 1.022443510 H12 H 1.046619310 -0.100831020 1.110496720 H13 H 1.000186310 0.250037720 0.073848950 H14 H 1.046609230 0.600816480 1.110344320 H15 H 0.821546860 0.250042160 0.104290950 H16 H 0.866857750 0.592423300 1.115944950 H17 H 0.866867990 -0.092434130 1.116113560 O1 O 1.156028650 0.498223180 1.000458280 O2 O 1.156035460 0.001746460 1.000573160 O3 O 1.123181660 0.249990580 0.267066610 #END data_TH1_00510 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,1/2-z 3 -x,1/2+y,-z 4 1/2-x,-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,1/2+z 7 +x,1/2-y,+z 8 1/2+x,+y,1/2-z _cell_length_a 20.3917 _cell_length_b 48.1694 _cell_length_c 6.9148 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.473179490 0.905881870 0.218605130 C2 C 0.222510280 0.906353590 -0.177577940 C3 C 0.566839710 0.974846460 -0.067938050 C4 C 0.346310760 0.905914930 0.236110390 C5 C 0.286345560 0.906036370 0.134585010 C6 C 0.625728150 1.017593580 0.141051810 C7 C 0.507501840 0.931450980 -0.070921780 C8 C 0.598233240 0.997969530 -0.176239110 C9 C 0.285443730 0.906226300 -0.068943240 C10 C 0.566647990 0.974390920 0.135585660 C11 C 0.168421900 0.906095520 0.139424580 C12 C 0.345316710 0.906296460 -0.170139510 C13 C 0.507555480 0.880653660 0.131169560 C14 C 0.536741240 0.952357490 0.236790360 C15 C 0.472853240 0.906235420 -0.157597190 C16 C 0.403889440 0.906179280 -0.071292780 C17 C 0.566379850 0.837466700 0.129335610 C18 C 0.404105760 0.905986810 0.133106240 C19 C 0.536558130 0.859328930 0.232542890 C20 C 0.507657970 0.931245050 0.133476080 C21 C 0.597859080 0.814450490 -0.184611120 C22 C 0.536717410 0.952972250 -0.169455560 C23 C 0.536524140 0.859475920 -0.173720170 C24 C 0.507397560 0.880831580 -0.073231420 C25 C 0.566564030 0.837391990 -0.074211580 C26 C 0.625301800 0.794218690 0.130861450 C27 C 0.627636840 1.019290500 -0.054386340 C28 C 0.164117050 0.906278940 -0.056035780 C29 C 0.627197070 0.792886480 -0.064714420 N1 N 0.596328410 0.995946970 0.235093530 N2 N 0.227346710 0.905974400 0.233779380 N3 N 0.595986190 0.815707410 0.226870920 H1 H 0.473316050 0.905734970 0.376307640 H2 H 0.596134250 0.995578510 0.380717440 H3 H 0.346468880 0.905769460 0.393193520 H4 H 0.228107850 0.905840040 0.379406720 H5 H 0.342955100 0.906446310 -0.326748190 H6 H 0.536865150 0.952202450 0.393873470 H7 H 0.472716540 0.906384360 -0.315061120 H8 H 0.536689390 0.859189860 0.389626530 H9 H 0.537703240 0.953933560 -0.326052550 H10 H 0.537502620 0.858808470 -0.330391570 H11 H 0.595797250 0.815803440 0.372516060 H12 H 0.650772300 0.775609100 -0.136446040 H13 H 0.116755110 0.906372510 -0.126436660 H14 H 0.651270110 1.036687200 -0.124534290 H15 H 0.125594220 0.906033790 0.232089540 H16 H 0.647298690 1.033228770 0.233945330 H17 H 0.646823010 0.778398130 0.222319540 O1 O 0.598900740 0.998747310 -0.353663420 O2 O 0.598552110 0.814011800 -0.362090760 O3 O 0.220694660 0.906528600 -0.355010850 #END data_TH1_00511 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 -x,-y,-z 4 +x,-y,1/2+z _cell_length_a 15.4241 _cell_length_b 11.122 _cell_length_c 22.9577 _cell_angle_alpha 90.0 _cell_angle_beta 132.1807 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.370592380 0.879752340 0.113596450 C2 C 0.540016090 0.400097890 0.138039470 C3 C 0.027441130 0.793047130 0.024791080 C4 C 0.532526540 0.718206520 0.196744880 C5 C 0.570693160 0.600945380 0.200402760 C6 C -0.051868460 0.883871730 0.095066930 C7 C 0.180135230 0.779055680 0.021260600 C8 C -0.091852640 0.759425910 -0.008957840 C9 C 0.500684440 0.523936440 0.134878920 C10 C 0.099286770 0.869008420 0.090743490 C11 C 0.717182420 0.446504430 0.273993410 C12 C 0.391791470 0.565557460 0.065467150 C13 C 0.344927720 0.931012200 0.041621030 C14 C 0.212257060 0.900315590 0.122248890 C15 C 0.239535810 0.739180290 -0.008334020 C16 C 0.354396770 0.679974310 0.061790980 C17 C 0.352423290 1.073594990 -0.033457140 C18 C 0.425555400 0.756402510 0.128014300 C19 C 0.384242910 1.039313400 0.037865170 C20 C 0.251392490 0.855424100 0.087508260 C21 C 0.247445170 1.033614820 -0.175412880 C22 C 0.069896730 0.748599690 -0.009411260 C23 C 0.242760210 0.888285770 -0.094212280 C24 C 0.273723730 0.854682620 -0.024651580 C25 C 0.281566180 0.998417620 -0.099886330 C26 C 0.361080800 1.217646180 -0.107555870 C27 C -0.125324570 0.811305350 0.031807480 C28 C 0.654172850 0.367993200 0.213166330 C29 C 0.293234120 1.149596090 -0.173558220 N1 N 0.057267960 0.912606610 0.124277130 N2 N 0.677800660 0.559726560 0.268636840 N3 N 0.390471450 1.181929100 -0.039218840 H1 H 0.425528600 0.938677360 0.164710500 H2 H 0.108823660 0.966946820 0.171463750 H3 H 0.587218260 0.776928050 0.247645460 H4 H 0.727747620 0.614978620 0.315450740 H5 H 0.339964430 0.504087620 0.016069580 H6 H 0.267008610 0.959006300 0.173161790 H7 H 0.184678920 0.680340540 -0.059368500 H8 H 0.438955900 1.097989890 0.088788010 H9 H 0.012448990 0.690338360 -0.060122820 H10 H 0.188328690 0.832452530 -0.146398730 H11 H 0.441163150 1.235581030 0.008386480 H12 H 0.271496490 1.180346690 -0.226727840 H13 H 0.687724690 0.279012710 0.219238550 H14 H -0.211152940 0.790234640 0.010096210 H15 H 0.802146470 0.424275120 0.330234120 H16 H -0.075194910 0.923239120 0.126107020 H17 H 0.395892740 1.304029860 -0.105055880 O1 O -0.155808710 0.693292070 -0.066417930 O2 O 0.185703800 0.969335590 -0.233993370 O3 O 0.480231010 0.331585250 0.081553380 #END data_TH1_00512 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 25.5907 _cell_length_b 17.8225 _cell_length_c 13.5416 _cell_angle_alpha 90.0 _cell_angle_beta 59.9137 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.455288290 0.753997070 0.938885990 C2 C 0.337283800 0.493316440 1.219414260 C3 C 0.622467790 0.749700490 0.943967670 C4 C 0.399369920 0.627841680 0.966365910 C5 C 0.371027250 0.565299650 1.037015280 C6 C 0.733905310 0.757640460 0.743211640 C7 C 0.513563920 0.747369670 1.037444720 C8 C 0.678281550 0.747941210 0.952115200 C9 C 0.367069870 0.559006710 1.144169680 C10 C 0.625434670 0.755250950 0.837589790 C11 C 0.318885480 0.447712780 1.068530890 C12 C 0.391833270 0.616081620 1.180012330 C13 C 0.420899640 0.819177760 1.018422350 C14 C 0.572215930 0.756884380 0.830873910 C15 C 0.448573320 0.743699350 1.136557860 C16 C 0.419514380 0.677161350 1.111170170 C17 C 0.364867650 0.934471940 1.076698590 C18 C 0.423179400 0.682795810 1.003760030 C19 C 0.395182030 0.878649100 0.993329170 C20 C 0.517176590 0.752961690 0.930075810 C21 C 0.329038090 0.988135840 1.272593550 C22 C 0.565553480 0.745786240 1.043835580 C23 C 0.387625360 0.868154110 1.207108170 C24 C 0.417232840 0.813620610 1.125841650 C25 C 0.360888870 0.929609070 1.184003920 C26 C 0.308827590 1.050028490 1.133281710 C27 C 0.734216470 0.752378380 0.842695250 C28 C 0.313560410 0.438237730 1.172432260 C29 C 0.303370990 1.048723800 1.238056940 N1 N 0.681509220 0.759091090 0.739456380 N2 N 0.346628880 0.509035370 1.001959910 N3 N 0.338517920 0.995018620 1.054200570 H1 H 0.458105580 0.758311940 0.856020570 H2 H 0.683525920 0.763061440 0.663431310 H3 H 0.402187560 0.632160510 0.883818050 H4 H 0.349514820 0.513651600 0.925253190 H5 H 0.388054950 0.609571000 1.262941110 H6 H 0.575000200 0.761181630 0.748352470 H7 H 0.445764460 0.739387690 1.219294130 H8 H 0.397999920 0.882932750 0.910777840 H9 H 0.564804130 0.741550420 1.124391270 H10 H 0.383774630 0.866046040 1.290509380 H11 H 0.341420450 0.998385320 0.977363130 H12 H 0.279606660 1.093095780 1.298760990 H13 H 0.291358600 0.389090980 1.223081390 H14 H 0.776432610 0.751355410 0.842850830 H15 H 0.301540420 0.407414270 1.032229410 H16 H 0.774995460 0.760991840 0.661106200 H17 H 0.290062840 1.094564760 1.106103240 O1 O 0.676641000 0.743102240 1.044051090 O2 O 0.325094970 0.984916950 1.366645540 O3 O 0.333394770 0.486791100 1.313111900 #END data_TH1_00513 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,+z 3 1/4-x,1/4+y,1/4+z 4 1/4+x,1/4-y,1/4+z 5 +x,1/2+y,1/2+z 6 -x,1/2-y,1/2+z 7 1/4-x,3/4+y,3/4+z 8 1/4+x,3/4-y,3/4+z 9 1/2+x,+y,1/2+z 10 1/2-x,-y,1/2+z 11 3/4-x,1/4+y,3/4+z 12 3/4+x,1/4-y,3/4+z 13 1/2+x,1/2+y,+z 14 1/2-x,1/2-y,+z 15 3/4-x,3/4+y,1/4+z 16 3/4+x,3/4-y,1/4+z _cell_length_a 42.3731 _cell_length_b 21.9392 _cell_length_c 10.6858 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.300693250 0.578156490 0.394522720 C2 C 0.289842900 0.314701870 0.383390830 C3 C 0.202072540 0.626928670 0.391166730 C4 C 0.315808860 0.473227730 0.488008360 C5 C 0.312573190 0.409324600 0.482282660 C6 C 0.177068820 0.708280380 0.565295440 C7 C 0.247002500 0.571996330 0.309742200 C8 C 0.167861850 0.641678830 0.384457670 C9 C 0.293433780 0.382039970 0.390353260 C10 C 0.221565990 0.653261630 0.483095620 C11 C 0.325526720 0.310306110 0.564028670 C12 C 0.277517890 0.419448060 0.303978060 C13 C 0.311454040 0.593248210 0.261644860 C14 C 0.253977100 0.638952930 0.488572300 C15 C 0.265170950 0.528856780 0.223704530 C16 C 0.280647040 0.481825570 0.309427990 C17 C 0.343726200 0.638344130 0.101792550 C18 C 0.299943270 0.508644170 0.402209910 C19 C 0.336974740 0.628816800 0.229508910 C20 C 0.266317090 0.598762530 0.402526900 C21 C 0.331594780 0.621673120 -0.126589280 C22 C 0.215374190 0.586017320 0.304535730 C23 C 0.298790550 0.575822980 0.044177830 C24 C 0.292164440 0.566477240 0.168782480 C25 C 0.324706580 0.611948010 0.008391760 C26 C 0.376357430 0.683954470 -0.056758040 C27 C 0.157037420 0.684578630 0.479340680 C28 C 0.307511150 0.281197130 0.478060660 C29 C 0.359029370 0.659916450 -0.151142960 N1 N 0.208408290 0.693505250 0.568225310 N2 N 0.328201160 0.372394980 0.567176790 N3 N 0.369212590 0.673878340 0.066293700 H1 H 0.315582910 0.598822710 0.466132750 H2 H 0.222400280 0.712294360 0.633922460 H3 H 0.330636920 0.493831530 0.559324640 H4 H 0.341881970 0.392015590 0.632879860 H5 H 0.262964900 0.397044440 0.234373920 H6 H 0.268817380 0.659526830 0.559885140 H7 H 0.250301820 0.508221770 0.152209350 H8 H 0.351799980 0.649398600 0.300861170 H9 H 0.199738700 0.566526330 0.234927770 H10 H 0.284608630 0.556151010 -0.029963090 H11 H 0.382789730 0.692721700 0.133281410 H12 H 0.365285100 0.668734270 -0.247584940 H13 H 0.305874370 0.232000870 0.478006540 H14 H 0.132358960 0.697165870 0.479465270 H15 H 0.338821400 0.286191080 0.635053790 H16 H 0.169461340 0.740207860 0.636486760 H17 H 0.396812680 0.712465360 -0.073171960 O1 O 0.150473770 0.619184160 0.305033330 O2 O 0.315289030 0.599069540 -0.209419890 O3 O 0.273258570 0.290046550 0.303967080 #END data_TH1_00514 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 10.451 _cell_length_b 18.2201 _cell_length_c 26.2867 _cell_angle_alpha 90.0 _cell_angle_beta 149.3981 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.655708810 0.482509030 0.353089070 C2 C 0.390160750 0.703013450 0.112462480 C3 C 0.647207230 0.289338410 0.255307470 C4 C 0.750554810 0.607140890 0.342231080 C5 C 0.679943840 0.659483850 0.281234870 C6 C 1.049793510 0.191445730 0.391706110 C7 C 0.459195290 0.400541330 0.223432620 C8 C 0.631448260 0.223863400 0.216294600 C9 C 0.466468900 0.648201430 0.177539270 C10 C 0.859984520 0.302014080 0.358701040 C11 C 0.756172340 0.774623360 0.265334770 C12 C 0.323979250 0.583832180 0.135377750 C13 C 0.414523760 0.475012010 0.301657540 C14 C 0.872891360 0.364279690 0.394861790 C15 C 0.260328440 0.460344870 0.161628100 C16 C 0.392618740 0.532684070 0.194794750 C17 C 0.157826550 0.470863600 0.288900260 C18 C 0.607412210 0.544688760 0.298825630 C19 C 0.395833210 0.478999650 0.347437290 C20 C 0.673955330 0.412621210 0.327446980 C21 C -0.309637420 0.450186480 0.122741050 C22 C 0.446922420 0.339737850 0.188275220 C23 C -0.032524540 0.455043910 0.140612960 C24 C 0.199619190 0.462968240 0.197627700 C25 C -0.057665170 0.458848160 0.185235730 C26 C -0.095690590 0.466892320 0.277839480 C27 C 0.850833250 0.176038740 0.293301540 C28 C 0.553229830 0.767138340 0.165213800 C29 C -0.310179410 0.455228040 0.177889830 N1 N 1.056795290 0.252320120 0.424486250 N2 N 0.819835580 0.722873760 0.322517230 N3 N 0.132511440 0.474574190 0.332608340 H1 H 0.821457400 0.491798750 0.433349340 H2 H 1.208858490 0.261497740 0.498436170 H3 H 0.915643520 0.616371530 0.422180000 H4 H 0.972518160 0.730831650 0.396731710 H5 H 0.160737240 0.576771460 0.055328890 H6 H 1.037951950 0.373555480 0.474800700 H7 H 0.094842320 0.451066740 0.081490300 H8 H 0.560971070 0.488248620 0.427385390 H9 H 0.285805560 0.328414110 0.109148990 H10 H -0.201991350 0.445732740 0.060655750 H11 H 0.286953950 0.483174820 0.406795720 H12 H -0.487892150 0.449366990 0.136636820 H13 H 0.507784620 0.809056460 0.122020090 H14 H 0.850938780 0.127428650 0.269723490 H15 H 0.879457300 0.821869840 0.305814470 H16 H 1.214403920 0.156573960 0.449979120 H17 H -0.092394660 0.470798600 0.320079200 O1 O 0.447590690 0.211855870 0.126423100 O2 O -0.499749670 0.439651860 0.032253900 O3 O 0.204722590 0.694169240 0.021906210 #END data_TH1_00515 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 15.7766 _cell_length_b 16.0989 _cell_length_c 25.3712 _cell_angle_alpha 90.0 _cell_angle_beta 60.991 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.044630040 0.393763340 0.447891360 C2 C -0.234500860 0.239856470 0.391809670 C3 C 0.291212540 0.407802660 0.269377090 C4 C -0.126152210 0.393941730 0.457026230 C5 C -0.192009660 0.354710410 0.442444630 C6 C 0.393279860 0.555582910 0.224553550 C7 C 0.160114830 0.333030730 0.350497490 C8 C 0.375516830 0.408112350 0.207440630 C9 C -0.165662910 0.281779430 0.407467780 C10 C 0.263091680 0.480245410 0.304888580 C11 C -0.349182000 0.350811400 0.448936180 C12 C -0.072489810 0.248411960 0.387167240 C13 C 0.071374660 0.322822780 0.477077290 C14 C 0.183037360 0.479233940 0.363566510 C15 C 0.095112810 0.259026720 0.383169880 C16 C -0.008116770 0.286619150 0.401352880 C17 C 0.097287380 0.254552280 0.552229310 C18 C -0.035493760 0.359825820 0.436516280 C19 C 0.070386120 0.325893930 0.531613700 C20 C 0.132641690 0.406212090 0.385688060 C21 C 0.153269660 0.105617720 0.538952090 C22 C 0.238270870 0.334133380 0.293237580 C23 C 0.125040330 0.180023390 0.462130950 C24 C 0.098811800 0.249594510 0.441937110 C25 C 0.124757440 0.181235490 0.517676110 C26 C 0.122804640 0.187395210 0.628059740 C27 C 0.424103240 0.488157280 0.188083610 C28 C -0.328444830 0.280605820 0.415512350 C29 C 0.149949990 0.114976470 0.597062110 N1 N 0.315329870 0.552651240 0.281284510 N2 N -0.283743410 0.387413800 0.462346460 N3 N 0.097087820 0.255563350 0.606870580 H1 H 0.023469170 0.450246520 0.475020010 H2 H 0.295081710 0.604412840 0.306773350 H3 H -0.147199590 0.450205530 0.484045690 H4 H -0.302439140 0.439605100 0.487364420 H5 H -0.054426860 0.192218760 0.360328560 H6 H 0.161932920 0.535480460 0.390605000 H7 H 0.116243960 0.202632670 0.356078170 H8 H 0.049310760 0.382167030 0.558622960 H9 H 0.261762880 0.279431350 0.264764940 H10 H 0.146554540 0.122636430 0.436600680 H11 H 0.077407820 0.308090780 0.631520180 H12 H 0.169900310 0.062132450 0.615028970 H13 H -0.381776830 0.253135690 0.405667090 H14 H 0.486027900 0.492466640 0.143415640 H15 H -0.418564940 0.381953550 0.466933250 H16 H 0.428445790 0.615553890 0.210960590 H17 H 0.119896410 0.195518190 0.671288120 O1 O 0.401158280 0.345604980 0.175768020 O2 O 0.177475090 0.041106680 0.509475560 O3 O -0.212887700 0.176241640 0.361350650 #END data_TH1_00516 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 11.2933 _cell_length_b 16.0955 _cell_length_c 23.634 _cell_angle_alpha 90.0 _cell_angle_beta 37.698 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.255914240 0.777125040 0.106042740 C2 C 0.339592170 0.451854040 -0.028287350 C3 C -0.065961630 0.710519680 0.377449480 C4 C 0.477439070 0.664839810 -0.022111280 C5 C 0.491911180 0.585405060 -0.052379600 C6 C 0.051233560 0.762367790 0.440337940 C7 C -0.013563350 0.708269190 0.256603850 C8 C -0.183926150 0.685257590 0.471796800 C9 C 0.326118280 0.535718450 0.002907340 C10 C 0.101355470 0.759525530 0.320708740 C11 C 0.688439600 0.478270740 -0.168317190 C12 C 0.145196950 0.566400260 0.089031070 C13 C 0.103445540 0.818545000 0.126307190 C14 C 0.212109430 0.783127850 0.231361770 C15 C -0.052723990 0.686511520 0.209542970 C16 C 0.130798100 0.643911970 0.118686860 C17 C -0.035887290 0.924752310 0.120381130 C18 C 0.298423920 0.693180610 0.062490340 C19 C 0.118865080 0.895384510 0.095255310 C20 C 0.154146760 0.757498710 0.200329260 C21 C -0.367843980 0.906698080 0.203282700 C22 C -0.121487390 0.685295240 0.343790400 C23 C -0.215182040 0.798108890 0.206989410 C24 C -0.064291330 0.769347230 0.182539620 C25 C -0.203724670 0.876380510 0.176339580 C26 C -0.172674290 1.031926350 0.113537460 C27 C -0.111032330 0.715355670 0.498357960 C28 C 0.534832900 0.427396750 -0.118564960 C29 C -0.337963690 0.988562750 0.167118260 N1 N 0.155641120 0.784252310 0.354020960 N2 N 0.669766580 0.555037150 -0.137091420 N3 N -0.025031460 1.001758740 0.090329820 H1 H 0.385295730 0.815108110 0.062657580 H2 H 0.275410610 0.819316170 0.313304120 H3 H 0.606277210 0.702692920 -0.065303280 H4 H 0.788206090 0.590693070 -0.176535030 H5 H 0.020350220 0.526633020 0.129956110 H6 H 0.340994120 0.820961230 0.188122390 H7 H -0.181907000 0.648582830 0.252865490 H8 H 0.247753650 0.933205300 0.052046460 H9 H -0.251003130 0.647613240 0.389163870 H10 H -0.346323580 0.762388480 0.249975880 H11 H 0.095196550 1.036266090 0.050296750 H12 H -0.452185810 1.014127580 0.184282660 H13 H 0.554312520 0.366998310 -0.145162180 H14 H -0.190482830 0.699070360 0.566242610 H15 H 0.834526690 0.461182800 -0.235507260 H16 H 0.107584140 0.785291720 0.458852960 H17 H -0.147872330 1.092819370 0.086042820 O1 O -0.330235180 0.642531160 0.522308870 O2 O -0.515417700 0.865465200 0.252042100 O3 O 0.196745850 0.407581800 0.018923650 #END data_TH1_00517 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,-z _cell_length_a 11.2244 _cell_length_b 16.1089 _cell_length_c 12.3463 _cell_angle_alpha 135.3411 _cell_angle_beta 73.0287 _cell_angle_gamma 91.2965 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.835750260 0.151131790 0.192862280 C2 C 0.933822590 0.602106470 0.434015760 C3 C 0.549438040 0.116697030 0.002837740 C4 C 0.999856120 0.269240300 0.200593040 C5 C 1.019772150 0.380529940 0.261810800 C6 C 0.573817510 -0.101236530 -0.319518120 C7 C 0.633910390 0.231576100 0.219398110 C8 C 0.447036910 0.111351910 -0.054408100 C9 C 0.914014140 0.484252650 0.368664860 C10 C 0.656612200 0.014401710 -0.102599390 C11 C 1.166300030 0.496063970 0.274906470 C12 C 0.787774110 0.475464670 0.413757180 C13 C 0.755781760 0.192360970 0.354776730 C14 C 0.753133070 0.020496620 -0.046998190 C15 C 0.638628740 0.341507900 0.390178720 C16 C 0.768151580 0.366920090 0.354123860 C17 C 0.696494010 0.188101620 0.553765000 C18 C 0.875204450 0.263445910 0.246914030 C19 C 0.780230000 0.138512660 0.398947180 C20 C 0.741040400 0.128179510 0.112261200 C21 C 0.500510970 0.344173570 0.825314100 C22 C 0.539795360 0.225457630 0.164920390 C23 C 0.567042040 0.344074200 0.613107160 C24 C 0.648661060 0.295795760 0.462049110 C25 C 0.589482620 0.291075750 0.661744400 C26 C 0.638869260 0.182119290 0.751254410 C27 C 0.468401100 -0.006297910 -0.224509600 C28 C 1.068933310 0.599116490 0.377984710 C29 C 0.534344570 0.280907830 0.860784160 N1 N 0.665839470 -0.092503270 -0.262042070 N2 N 1.143891680 0.389446290 0.217620060 N3 N 0.718327030 0.136132690 0.601956190 H1 H 0.918382640 0.071325470 0.110141850 H2 H 0.742606910 -0.165587020 -0.337273290 H3 H 1.082136730 0.189724220 0.118190400 H4 H 1.219421050 0.315113290 0.141141440 H5 H 0.708431980 0.556941050 0.496185760 H6 H 0.835458430 -0.058973280 -0.129350540 H7 H 0.556121060 0.421191010 0.472763260 H8 H 0.862541660 0.059015280 0.316517430 H9 H 0.456117660 0.302567780 0.243020390 H10 H 0.483843790 0.423254760 0.699015390 H11 H 0.794953900 0.062455380 0.524497830 H12 H 0.473319070 0.315111470 0.977933750 H13 H 1.089799510 0.682063390 0.421171620 H14 H 0.397288630 -0.016071870 -0.273574000 H15 H 1.267245170 0.492096530 0.231982180 H16 H 0.591329850 -0.189310610 -0.446128860 H17 H 0.665528930 0.133937010 0.775429100 O1 O 0.352876390 0.199554850 0.035624960 O2 O 0.406670810 0.433891660 0.921174580 O3 O 0.842878480 0.693549250 0.527263700 #END data_TH1_00518 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 +z,+x,+y 3 +y,+z,+x 4 -x,-y,-z 5 -z,-x,-y 6 -y,-z,-x _cell_length_a 30.1645 _cell_length_b 30.1645 _cell_length_c 30.1645 _cell_angle_alpha 119.4226 _cell_angle_beta 119.4226 _cell_angle_gamma 119.4226 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.905439240 0.038892490 0.378024270 C2 C 1.393016850 0.420473210 0.668147090 C3 C 1.134242600 0.412849900 0.674466770 C4 C 0.933545650 0.014407110 0.306937670 C5 C 1.056953630 0.112429320 0.383087290 C6 C 0.887887250 0.259256580 0.471981890 C7 C 1.174308550 0.360253050 0.671043350 C8 C 1.223227960 0.550422550 0.786082340 C9 C 1.261409440 0.315521620 0.586144270 C10 C 0.930281230 0.209381270 0.471066720 C11 C 1.094537240 0.101101530 0.328431490 C12 C 1.341355870 0.419834720 0.712586200 C13 C 0.989916800 0.097596760 0.490811310 C14 C 0.847485920 0.080278740 0.366706760 C15 C 1.282872420 0.414366720 0.753920530 C16 C 1.221135210 0.324410610 0.638525350 C17 C 0.986207280 0.050692150 0.536040310 C18 C 1.016053520 0.120408890 0.434309280 C19 C 0.885484410 -0.027536210 0.410851550 C20 C 0.969254570 0.156232930 0.466808800 C21 C 1.298185820 0.337726350 0.873155040 C22 C 1.254858370 0.486037350 0.772660750 C23 C 1.293047030 0.377675550 0.817019410 C24 C 1.194984720 0.301586180 0.695060270 C25 C 1.190386830 0.253545170 0.739688510 C26 C 0.979113810 0.000369750 0.577977080 C27 C 1.082668830 0.456254840 0.667488260 C28 C 1.292126190 0.295952730 0.521986880 C29 C 1.175134780 0.193856430 0.774917140 N1 N 0.811955970 0.137789560 0.374832440 N2 N 0.978697970 0.010170640 0.259012730 N3 N 0.885565470 -0.071104130 0.460360040 H1 H 0.747220370 -0.118503260 0.220449410 H2 H 0.666054830 -0.007849320 0.229291230 H3 H 0.775939910 -0.142368200 0.149990650 H4 H 0.832364690 -0.135136440 0.113770850 H5 H 1.499277410 0.576019450 0.868126530 H6 H 0.689895990 -0.076509970 0.209749450 H7 H 1.440851240 0.571527060 0.911255880 H8 H 0.727885520 -0.184305820 0.253889950 H9 H 1.411269180 0.643374330 0.929254080 H10 H 1.450124650 0.533124690 0.974383920 H11 H 0.739473030 -0.216204470 0.314600200 H12 H 1.244867840 0.245877690 0.864024000 H13 H 1.379779030 0.363613420 0.572346810 H14 H 1.138242050 0.548460360 0.740136400 H15 H 1.017009720 0.006254380 0.217713930 H16 H 0.781261300 0.186676350 0.381481660 H17 H 0.885331000 -0.108666010 0.502408070 O1 O 1.400715850 0.728285170 0.963446540 O2 O 1.476160330 0.514180520 1.051108060 O3 O 1.571625620 0.597480050 0.844730460 #END data_TH1_00519 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 -x,-y,-z 4 +x,-y,1/2+z _cell_length_a 6.9148 _cell_length_b 18.0904 _cell_length_c 35.889 _cell_angle_alpha 90.0 _cell_angle_beta 99.423 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.752369700 0.750025240 0.515743390 C2 C 0.292415250 0.994396200 0.443816090 C3 C 0.417046150 0.566995820 0.461876170 C4 C 0.737482010 0.873890760 0.479198550 C5 C 0.620702440 0.932340590 0.461993800 C6 C 0.595418450 0.452574310 0.428046830 C7 C 0.444936100 0.682634040 0.495978320 C8 C 0.292405890 0.505642550 0.443833810 C9 C 0.417055800 0.933052040 0.461868600 C10 C 0.620691100 0.567705530 0.462000100 C11 C 0.595420380 1.047439660 0.428012190 C12 C 0.331198600 0.874520300 0.479177530 C13 C 0.700565760 0.750017380 0.555520590 C14 C 0.737470010 0.626161220 0.479197900 C15 C 0.376287580 0.750027470 0.515894510 C16 C 0.444944230 0.817425930 0.495981620 C17 C 0.759495000 0.749965280 0.623346840 C18 C 0.649288320 0.817387070 0.495911180 C19 C 0.831774320 0.749992390 0.588819240 C20 C 0.649277920 0.682671880 0.495906440 C21 C 0.478445410 0.749939060 0.660082010 C22 C 0.331190660 0.625533110 0.479180870 C23 C 0.425971040 0.749995960 0.589350760 C24 C 0.496250020 0.750018540 0.555624980 C25 C 0.556386640 0.749967730 0.623845870 C26 C 0.821868450 0.749897680 0.691267210 C27 C 0.398968590 0.448534280 0.426938920 C28 C 0.398968920 1.051480270 0.426902100 C29 C 0.628487950 0.749897010 0.693726570 N1 N 0.704764620 0.510023550 0.444946980 N2 N 0.704774920 0.990008500 0.444930070 N3 N 0.887485840 0.749929830 0.657338090 H1 H 0.910020390 0.750022770 0.515678450 H2 H 0.850505810 0.510643530 0.445069370 H3 H 0.894518250 0.873865600 0.479139210 H4 H 0.850514860 0.989384230 0.445051130 H5 H 0.174069910 0.876691660 0.478597360 H6 H 0.894507640 0.626182180 0.479140000 H7 H 0.218872900 0.750027250 0.515956590 H8 H 0.988797450 0.749984950 0.588744630 H9 H 0.174066700 0.623356360 0.478606490 H10 H 0.270497070 0.749991320 0.590694460 H11 H 1.032757290 0.749927320 0.656914390 H12 H 0.581185030 0.749864180 0.720998070 H13 H 0.316507390 1.097644500 0.413298940 H14 H 0.316513980 0.402356410 0.413348850 H15 H 0.677094250 1.089315000 0.415608900 H16 H 0.677096000 0.410686000 0.415653490 H17 H 0.935437120 0.749868110 0.715943780 O1 O 0.114600000 0.504029160 0.443420910 O2 O 0.301879990 0.749917660 0.661110570 O3 O 0.114606790 0.996009340 0.443399860 #END data_TH1_00520 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 3/4-y,1/4+x,1/4+z 3 -x,1/2-y,+z 4 1/4+y,1/4-x,1/4+z 5 1/2+x,1/2+y,1/2+z 6 1/4-y,3/4+x,3/4+z 7 1/2-x,-y,1/2+z 8 3/4+y,3/4-x,3/4+z 9 -x,-y,-z 10 1/4+y,3/4-x,3/4-z 11 +x,1/2+y,-z 12 3/4-y,3/4+x,3/4-z 13 1/2-x,1/2-y,1/2-z 14 3/4+y,1/4-x,1/4-z 15 1/2+x,+y,1/2-z 16 1/4-y,1/4+x,1/4-z _cell_length_a 41.6559 _cell_length_b 41.6559 _cell_length_c 6.9132 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C -0.112358290 0.626103520 0.329801460 C2 C -0.223444180 0.577033660 -0.080431150 C3 C -0.101078570 0.717174970 0.040628170 C4 C -0.169353410 0.601320910 0.340199540 C5 C -0.195904550 0.589583150 0.235312840 C6 C -0.095250920 0.774268030 0.247999010 C7 C -0.107627740 0.659562490 0.039293690 C8 C -0.097252320 0.747693150 -0.068554160 C9 C -0.195587140 0.589355230 0.031731010 C10 C -0.101763740 0.716907290 0.244174660 C11 C -0.248848820 0.566563840 0.233544100 C12 C -0.168359410 0.601026350 -0.066112460 C13 C -0.084930260 0.605988150 0.247187880 C14 C -0.105398430 0.687826200 0.346219710 C15 C -0.111171330 0.625947320 -0.046425110 C16 C -0.142424220 0.612492690 0.036017380 C17 C -0.038575700 0.571732820 0.253593590 C18 C -0.143051410 0.612584800 0.240431820 C19 C -0.062467870 0.589192120 0.352617930 C20 C -0.108275730 0.659628550 0.243705110 C21 C -0.012568260 0.553113450 -0.055925910 C22 C -0.104077020 0.687968780 -0.060060710 C23 C -0.060934730 0.588836920 -0.053626590 C24 C -0.084270130 0.605892050 0.042776410 C25 C -0.037648750 0.571437040 0.050083930 C26 C 0.007837480 0.537436070 0.263371280 C27 C -0.094401470 0.776197540 0.052491240 C28 C -0.250087000 0.565672750 0.037839690 C29 C 0.010081470 0.536152460 0.068072020 N1 N -0.098808460 0.745687270 0.342865780 N2 N -0.222735980 0.578089340 0.331202610 N3 N -0.015626380 0.554589660 0.355269590 H1 H -0.112856550 0.626170330 0.487513970 H2 H -0.099304630 0.745439540 0.488507680 H3 H -0.169840210 0.601392700 0.497293780 H4 H -0.222911840 0.578276750 0.476874580 H5 H -0.168864960 0.600528390 -0.222856150 H6 H -0.105896140 0.687881140 0.503313100 H7 H -0.110675020 0.625882940 -0.203899330 H8 H -0.062969650 0.589265410 0.509710450 H9 H -0.103456080 0.688986210 -0.216698260 H10 H -0.059564020 0.588126630 -0.210152390 H11 H -0.016334960 0.554835240 0.500879790 H12 H 0.028927350 0.522368350 -0.000354380 H13 H -0.271095570 0.556411640 -0.035216650 H14 H -0.091561460 0.799174840 -0.018319990 H15 H -0.268400390 0.558228310 0.323810250 H16 H -0.093170740 0.795177000 0.340300580 H17 H 0.024439420 0.524996350 0.357837790 O1 O -0.096606500 0.748427880 -0.246013920 O2 O -0.011348530 0.552563890 -0.233300220 O3 O -0.223633600 0.576643410 -0.257969470 #END data_TH1_00521 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 -x,-y,-z 4 +x,-y,1/2+z _cell_length_a 6.9123 _cell_length_b 12.4248 _cell_length_c 49.6976 _cell_angle_alpha 90.0 _cell_angle_beta 51.8773 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.853180620 0.232459040 0.911985240 C2 C 0.668879030 0.105236050 1.038261480 C3 C 1.456656240 0.020086870 0.841320480 C4 C 0.545543090 0.170803180 0.975076480 C5 C 0.508094790 0.140275890 1.005308890 C6 C 1.453088310 -0.107646650 0.795517420 C7 C 1.255940770 0.151866280 0.886738710 C8 C 1.670975620 -0.051234530 0.817682380 C9 C 0.706135520 0.137292630 1.006523950 C10 C 1.255701130 0.023521680 0.840747040 C11 C 0.233414670 0.082758420 1.063988310 C12 C 0.942689190 0.165231420 0.977099520 C13 C 0.978332270 0.341784640 0.904445670 C14 C 1.053454580 0.091467780 0.863275730 C15 C 1.222313610 0.227587560 0.913562650 C16 C 0.979585430 0.195041540 0.947569920 C17 C 1.047381340 0.530260670 0.890943280 C18 C 0.779116190 0.197708750 0.946693560 C19 C 0.911917640 0.435754060 0.897380340 C20 C 1.055313790 0.154554010 0.885897240 C21 C 1.391726700 0.627938780 0.884967560 C22 C 1.453182650 0.085504390 0.864730400 C23 C 1.310908710 0.431517410 0.899011090 C24 C 1.178914460 0.339199700 0.905298280 C25 C 1.247514140 0.528785060 0.891714350 C26 C 1.113260040 0.719040610 0.877400830 C27 C 1.651975840 -0.114769300 0.794749050 C28 C 0.415732600 0.078217490 1.066867180 C29 C 1.307521330 0.723124750 0.877746660 N1 N 1.259638930 -0.040950940 0.817681680 N2 N 0.275520760 0.112713750 1.034303270 N3 N 0.985438210 0.626097790 0.883751910 H1 H 0.698443120 0.234496240 0.911323630 H2 H 1.115656000 -0.038363620 0.817315290 H3 H 0.391465220 0.172839930 0.974406140 H4 H 0.134087560 0.114898950 1.033375600 H5 H 1.091262560 0.162111240 0.978863550 H6 H 0.899283480 0.093523340 0.862625920 H7 H 1.376819770 0.225544890 0.914222620 H8 H 0.757787770 0.437754100 0.896721040 H9 H 1.610676780 0.081007860 0.864530970 H10 H 1.465915340 0.433046660 0.899410820 H11 H 0.842171810 0.626968230 0.883213080 H12 H 1.404941710 0.797904500 0.872615420 H13 H 0.376543880 0.054203600 1.090706160 H14 H 1.802126730 -0.168318700 0.776911250 H15 H 0.044279910 0.062999780 1.084956850 H16 H 1.435702720 -0.154202350 0.778681270 H17 H 1.048044640 0.788904610 0.872090210 O1 O 1.847900930 -0.055394830 0.817794030 O2 O 1.566864970 0.628294030 0.885511270 O3 O 0.839185600 0.102099790 1.039829920 #END data_TH1_00522 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,+y,1/2-z 4 1/2-x,1/2-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,-y,1/2+z 8 1/2+x,1/2+y,1/2-z _cell_length_a 10.2911 _cell_length_b 13.6391 _cell_length_c 35.4816 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.533776620 0.520452220 0.874027930 C2 C 1.044554130 0.341075690 0.877815280 C3 C 0.360954450 0.381805040 0.971128300 C4 C 0.784118320 0.539805760 0.873255120 C5 C 0.906559840 0.493485590 0.874247450 C6 C 0.237698690 0.491172700 1.027044240 C7 C 0.477365230 0.376452710 0.912053370 C8 C 0.303486330 0.329140190 1.003820130 C9 C 0.915973740 0.390741840 0.876751020 C10 C 0.353697500 0.484583410 0.968259400 C11 C 1.139679810 0.505703220 0.873694110 C12 C 0.801314190 0.334659250 0.878259620 C13 C 0.468406470 0.468329860 0.840970780 C14 C 0.408517530 0.533758770 0.937130170 C15 C 0.548524920 0.330429860 0.878665480 C16 C 0.681727980 0.379741830 0.877295850 C17 C 0.351007660 0.453820950 0.782746960 C18 C 0.673637590 0.482981850 0.874775840 C19 C 0.406691910 0.512857790 0.811089990 C20 C 0.469393660 0.479694410 0.909514830 C21 C 0.299910180 0.287913110 0.755178340 C22 C 0.423799650 0.328581020 0.942455500 C23 C 0.421982970 0.307577840 0.815781460 C24 C 0.476381000 0.365081060 0.843471390 C25 C 0.358267040 0.350924370 0.784897410 C26 C 0.233288420 0.440989620 0.724403690 C27 C 0.241287200 0.392588880 1.031514700 C28 C 1.155523790 0.407317080 0.876082910 C29 C 0.236832210 0.341726140 0.724770070 N1 N 0.291793760 0.536764200 0.996521000 N2 N 1.019565220 0.548485800 0.872776380 N3 N 0.288231600 0.496271650 0.752322580 H1 H 0.527594620 0.600109110 0.872085630 H2 H 0.286712990 0.610299620 0.994410380 H3 H 0.777916920 0.619148150 0.871321730 H4 H 1.012600240 0.621991110 0.870987690 H5 H 0.811857320 0.255739900 0.880182870 H6 H 0.402383560 0.613102030 0.935183640 H7 H 0.554698310 0.250893980 0.880607910 H8 H 0.400543780 0.592203940 0.809165130 H9 H 0.427740250 0.249554240 0.945494880 H10 H 0.425899790 0.228185440 0.816614110 H11 H 0.283151410 0.569911080 0.750841280 H12 H 0.192442500 0.300038140 0.702262330 H13 H 1.251864350 0.375677490 0.876755250 H14 H 0.197598130 0.358692310 1.055985250 H15 H 1.220936790 0.556065320 0.872375100 H16 H 0.191937940 0.539487430 1.047314310 H17 H 0.186885430 0.482236430 0.702055830 O1 O 0.308832350 0.239577280 1.006839520 O2 O 0.305177100 0.198074680 0.756549730 O3 O 1.054797860 0.251592320 0.880005590 #END data_TH1_00523 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,1/2+z 3 1/2-x,1/2+y,1/2+z 4 1/2+x,1/2-y,+z _cell_length_a 18.0359 _cell_length_b 10.2974 _cell_length_c 13.6969 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.996575620 0.721596180 0.794763530 C2 C 0.995968350 0.210362140 0.972397320 C3 C 1.180279210 0.894350630 0.949067990 C4 C 0.996308880 0.471494040 0.774790940 C5 C 0.996168340 0.348928770 0.820686600 C6 C 1.295195120 1.018401360 0.849958440 C7 C 1.064187740 0.777585690 0.944305830 C8 C 1.241839880 0.951769570 1.006965140 C9 C 0.996121970 0.339076930 0.923179710 C10 C 1.179612750 0.902044540 0.846474610 C11 C 0.995965440 0.116006980 0.807883780 C12 C 0.996225380 0.453422770 0.979441900 C13 C 0.929071670 0.786465340 0.841237700 C14 C 1.120947610 0.847267060 0.792310710 C15 C 0.996500760 0.706036300 0.984330060 C16 C 0.996365680 0.573129220 0.934773870 C17 C 0.813914980 0.903327120 0.846287490 C18 C 0.996405450 0.581660480 0.831781600 C19 C 0.872486580 0.848136560 0.792184040 C20 C 1.064191380 0.785998100 0.841308550 C21 C 0.751696450 0.953459600 1.006710580 C22 C 1.121490080 0.831110400 0.997050570 C23 C 0.871779670 0.831966170 0.996920320 C24 C 0.928993220 0.778049670 0.944235730 C25 C 0.813165250 0.895625350 0.948879210 C26 C 0.698604610 1.020515850 0.849651210 C27 C 1.299204240 1.014403340 0.948658070 C28 C 0.995912720 0.099747910 0.906011810 C29 C 0.694523490 1.016531440 0.948345760 N1 N 1.237545300 0.964336440 0.799458240 N2 N 0.996084120 0.236231440 0.765510280 N3 N 0.756160820 0.966046150 0.799210540 H1 H 0.996610470 0.728118410 0.715298010 H2 H 1.236954730 0.969729520 0.726045290 H3 H 0.996345970 0.478034310 0.695639490 H4 H 0.996121790 0.243509590 0.692185250 H5 H 0.996194320 0.442545370 1.058160670 H6 H 1.120959030 0.853739840 0.713156020 H7 H 0.996472020 0.699523220 1.063675380 H8 H 0.872540640 0.854623660 0.713030130 H9 H 1.123636790 0.826838490 1.076077330 H10 H 0.869576280 0.827701310 1.075944530 H11 H 0.756810790 0.971443410 0.725798600 H12 H 0.648261890 1.060552300 0.986148980 H13 H 0.995821890 0.003330790 0.937329430 H14 H 1.345550310 1.058079950 0.986507330 H15 H 0.995915500 0.035018230 0.757419390 H16 H 1.337271430 1.064488500 0.805419240 H17 H 0.656668800 1.066921920 0.805069910 O1 O 1.243439070 0.946045710 1.096455370 O2 O 0.750046800 0.947802290 1.096201500 O3 O 0.995949860 0.199738350 1.061659040 #END data_TH1_00524 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 16.0845 _cell_length_b 10.9849 _cell_length_c 19.4633 _cell_angle_alpha 90.0 _cell_angle_beta 46.7636 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.801353860 0.743677110 0.727868240 C2 C 0.913587110 0.911032350 0.938738550 C3 C 0.727795570 1.087982890 0.672552290 C4 C 0.940803050 0.744271910 0.752163240 C5 C 0.965097020 0.786918590 0.805155330 C6 C 0.828584520 1.153479360 0.491145670 C7 C 0.704688470 0.941460010 0.777111170 C8 C 0.698485450 1.208101820 0.658654040 C9 C 0.888884670 0.865478250 0.882331120 C10 C 0.804635760 1.008562480 0.596189790 C11 C 1.090415010 0.791942860 0.832023260 C12 C 0.787841860 0.901042750 0.906006940 C13 C 0.683229580 0.687379730 0.804385180 C14 C 0.831797830 0.894865750 0.610188630 C15 C 0.659084930 0.888819820 0.870187410 C16 C 0.763992520 0.859514270 0.854364440 C17 C 0.537354700 0.534459780 0.879193250 C18 C 0.841248760 0.780651490 0.777030520 C19 C 0.650203280 0.572753110 0.802466450 C20 C 0.781981190 0.862554260 0.699819980 C21 C 0.340266930 0.572662630 1.037964300 C22 C 0.678274890 1.052391850 0.763315730 C23 C 0.495778490 0.728658420 0.956561050 C24 C 0.605883310 0.766189310 0.881735380 C25 C 0.459486540 0.612044320 0.956653000 C26 C 0.392539250 0.380036740 0.952825790 C27 C 0.755432160 1.234030130 0.561472110 C28 C 1.020822970 0.867586440 0.906978350 C29 C 0.313481950 0.450099310 1.029414660 N1 N 0.853237000 1.043839910 0.506950010 N2 N 1.064478730 0.752098810 0.782009810 N3 N 0.501393380 0.419754700 0.879475890 H1 H 0.860995150 0.682838410 0.668205990 H2 H 0.908194460 0.986868850 0.452412680 H3 H 1.000188670 0.683673880 0.692728160 H4 H 1.118891530 0.695887090 0.726757950 H5 H 0.730950550 0.961599200 0.965791400 H6 H 0.891200680 0.834236370 0.550781540 H7 H 0.599538610 0.949574390 0.929754850 H8 H 0.709629560 0.512178660 0.743024640 H9 H 0.619457820 1.115578430 0.820614730 H10 H 0.433786360 0.786205660 1.017227490 H11 H 0.557253010 0.364391640 0.823977480 H12 H 0.228036360 0.416075810 1.086312660 H13 H 1.043733940 0.897518410 0.945118630 H14 H 0.737682300 1.320066520 0.546705620 H15 H 1.170393470 0.758706780 0.807405240 H16 H 0.871683230 1.171140360 0.418534070 H17 H 0.374222510 0.288780750 0.945225730 O1 O 0.631712850 1.278633950 0.724321680 O2 O 0.271090640 0.638981090 1.106139310 O3 O 0.848241440 0.979610550 1.006251590 #END data_TH1_00525 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 21.9579 _cell_length_b 10.6605 _cell_length_c 14.0427 _cell_angle_alpha 90.0 _cell_angle_beta 51.5915 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.286529170 0.732268050 0.221390910 C2 C 0.457589920 0.896718450 -0.278017500 C3 C 0.074154740 0.609165740 0.293831530 C4 C 0.412516570 0.726237400 -0.001815600 C5 C 0.452215300 0.768333200 -0.122201140 C6 C 0.011220570 0.373299570 0.392328750 C7 C 0.175224120 0.762276120 0.222825730 C8 C 0.000759010 0.572936890 0.316454750 C9 C 0.416300610 0.851678300 -0.151392180 C10 C 0.111397890 0.526759640 0.321291430 C11 C 0.567235440 0.767346460 -0.331233940 C12 C 0.340046370 0.892580500 -0.058651020 C13 C 0.263173640 0.855938530 0.290996170 C14 C 0.180969480 0.562103700 0.299478850 C15 C 0.218843320 0.886300970 0.169815510 C16 C 0.301210240 0.851589680 0.058894570 C17 C 0.249796480 1.006628240 0.430039420 C18 C 0.337948010 0.767901130 0.086986380 C19 C 0.275000450 0.888134710 0.373362200 C20 C 0.212033670 0.678635570 0.250821150 C21 C 0.186269330 1.216101150 0.462183710 C22 C 0.107323100 0.727622170 0.244181290 C23 C 0.201836600 1.055290950 0.318420300 C24 C 0.226393740 0.939678010 0.263019630 C25 C 0.213095710 1.090892400 0.402989190 C26 C 0.236991030 1.156143160 0.569758110 C27 C -0.027494260 0.448023790 0.368013210 C28 C 0.536073830 0.847419690 -0.365381850 C29 C 0.201345290 1.241483220 0.547835130 N1 N 0.078619750 0.410246240 0.370141010 N2 N 0.527254700 0.728219660 -0.213664740 N3 N 0.260790520 1.041916980 0.513310620 H1 H 0.314901680 0.667693530 0.243009700 H2 H 0.105366140 0.351432360 0.389721790 H3 H 0.440755380 0.661913270 0.019756870 H4 H 0.552838380 0.668578480 -0.192573400 H5 H 0.314022490 0.956716260 -0.084080300 H6 H 0.209251150 0.497813310 0.320998190 H7 H 0.190511760 0.950769900 0.148226990 H8 H 0.303258860 0.823788390 0.394881850 H9 H 0.077234000 0.788890010 0.224052170 H10 H 0.173397820 1.122267030 0.299577360 H11 H 0.287063250 0.981475210 0.532530180 H12 H 0.183187370 1.331069170 0.593965000 H13 H 0.569190860 0.876637300 -0.459144170 H14 H -0.080689910 0.416089670 0.386586800 H15 H 0.625438620 0.729759940 -0.394829730 H16 H -0.008870400 0.280238330 0.430628980 H17 H 0.248682710 1.173322380 0.633062990 O1 O -0.032579920 0.643443360 0.293099770 O2 O 0.154132970 1.290870530 0.439844500 O3 O 0.427267430 0.969355220 -0.305303440 #END data_TH1_00526 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,-y,1/2-z 3 -x,1/2+y,1/2-z 4 1/2-x,1/2-y,+z 5 -x,-y,-z 6 1/2-x,+y,1/2+z 7 +x,1/2-y,1/2+z 8 1/2+x,1/2+y,-z _cell_length_a 11.2588 _cell_length_b 25.4725 _cell_length_c 21.8929 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.517820550 0.807773030 0.022078500 C2 C 0.040393110 0.870204200 -0.045844450 C3 C 0.439708730 0.713388440 0.180673660 C4 C 0.354724900 0.815747750 -0.060828770 C5 C 0.238079520 0.831410120 -0.075573560 C6 C 0.531143530 0.612303720 0.193635900 C7 C 0.422545900 0.792967790 0.121334890 C8 C 0.409118120 0.683087660 0.236558180 C9 C 0.163559970 0.853537090 -0.030832520 C10 C 0.513153380 0.691804370 0.135111360 C11 C 0.082339430 0.840030840 -0.150081390 C12 C 0.207053360 0.859846540 0.028979470 C13 C 0.569010420 0.858056670 0.049521380 C14 C 0.541597180 0.720895880 0.082307500 C15 C 0.381864140 0.848563110 0.105614560 C16 C 0.320872750 0.844580690 0.043453970 C17 C 0.709666200 0.927877770 0.063650960 C18 C 0.394793580 0.822416130 -0.001908890 C19 C 0.675109580 0.881288190 0.033755810 C20 C 0.496405520 0.770831220 0.075927650 C21 C 0.672485620 0.999496600 0.140769780 C22 C 0.394882860 0.764517180 0.172843090 C23 C 0.529055790 0.925716270 0.124040570 C24 C 0.495188010 0.880241870 0.094913330 C25 C 0.636974150 0.950376480 0.108932320 C26 C 0.851746730 0.997426690 0.077062740 C27 C 0.461086930 0.630729970 0.239131050 C28 C 0.006182700 0.861548800 -0.109255620 C29 C 0.786027740 1.021076060 0.120972190 N1 N 0.557130970 0.641478240 0.142944090 N2 N 0.195022500 0.825238150 -0.134392030 N3 N 0.815825690 0.952230990 0.048883190 H1 H 0.574810780 0.790671770 -0.012938910 H2 H 0.609667340 0.626112100 0.110285590 H3 H 0.411519540 0.798710440 -0.095694440 H4 H 0.248494710 0.809394240 -0.166331880 H5 H 0.147481640 0.876997060 0.062369360 H6 H 0.598360070 0.703877710 0.047415460 H7 H 0.324956380 0.865634630 0.140579990 H8 H 0.731859240 0.864241960 -0.001123320 H9 H 0.338603110 0.780008860 0.208746520 H10 H 0.475108040 0.944016440 0.159091360 H11 H 0.867701210 0.936063690 0.016469790 H12 H 0.816875620 1.056813280 0.142419110 H13 H -0.082431200 0.872847130 -0.123076130 H14 H 0.442157960 0.606685690 0.278667930 H15 H 0.058522260 0.833307380 -0.197375230 H16 H 0.570533320 0.573519040 0.194742440 H17 H 0.936298170 1.012874400 0.061760150 O1 O 0.345206130 0.701210240 0.276791460 O2 O 0.610356800 1.019714310 0.180385530 O3 O -0.025959620 0.889558720 -0.007476180 #END data_TH1_00527 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,-y,1/2-z 3 -x,1/2+y,1/2-z 4 1/2-x,1/2-y,+z 5 -x,-y,-z 6 1/2-x,+y,1/2+z 7 +x,1/2-y,1/2+z 8 1/2+x,1/2+y,-z _cell_length_a 21.1952 _cell_length_b 19.0978 _cell_length_c 13.5456 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.717473730 0.508460100 0.130897070 C2 C 0.945812220 0.561897600 -0.092658200 C3 C 0.678762070 0.296854510 0.037380190 C4 C 0.833719110 0.550170010 0.127106490 C5 C 0.888322890 0.562494030 0.070243020 C6 C 0.655461380 0.190566250 0.173626050 C7 C 0.702798700 0.418215550 0.004147930 C8 C 0.665745260 0.225113510 -0.000115290 C9 C 0.888513560 0.549098640 -0.031933520 C10 C 0.679387260 0.311227630 0.139287670 C11 C 0.996348960 0.600452520 0.060996410 C12 C 0.833363400 0.523168310 -0.076760140 C13 C 0.668067350 0.551373690 0.075383550 C14 C 0.691776380 0.379455990 0.174016270 C15 C 0.716600380 0.483264600 -0.057831760 C16 C 0.780027390 0.511106140 -0.021377480 C17 C 0.584068860 0.634456750 0.054588490 C18 C 0.780465850 0.524783800 0.081166700 C19 C 0.627016350 0.599063370 0.116469630 C20 C 0.703282900 0.431944220 0.106677540 C21 C 0.538003880 0.658341420 -0.113636310 C22 C 0.690695130 0.351592560 -0.029613120 C23 C 0.625617930 0.572307450 -0.087447930 C24 C 0.667565240 0.537711570 -0.027164490 C25 C 0.583080490 0.621337490 -0.047647280 C26 C 0.499951100 0.717871310 0.035453840 C27 C 0.654160880 0.173235450 0.076688390 C28 C 0.999681170 0.588687520 -0.037470750 C29 C 0.496548740 0.707693660 -0.063358050 N1 N 0.667629200 0.257252290 0.205038510 N2 N 0.942670890 0.587994790 0.114156090 N3 N 0.542147450 0.682730290 0.093548510 H1 H 0.717840920 0.519018940 0.210012200 H2 H 0.668099050 0.267655140 0.277923690 H3 H 0.834065240 0.560678270 0.205913590 H4 H 0.942429450 0.597538600 0.187277280 H5 H 0.835039570 0.513386530 -0.155545240 H6 H 0.692147150 0.389997830 0.252814270 H7 H 0.716235650 0.472716480 -0.136825880 H8 H 0.627391510 0.609565160 0.195278120 H9 H 0.689872740 0.338821560 -0.107576690 H10 H 0.623665510 0.563382680 -0.166419450 H11 H 0.542936680 0.692035290 0.166721440 H12 H 0.462638140 0.736301400 -0.107324200 H13 H 1.042843810 0.599063320 -0.077470170 H14 H 0.644397340 0.119993300 0.054170580 H15 H 1.035866770 0.620346720 0.103237040 H16 H 0.646972150 0.152750090 0.231724400 H17 H 0.469553020 0.754307050 0.074095580 O1 O 0.665007720 0.211523790 -0.088678030 O2 O 0.536393970 0.647614380 -0.202948660 O3 O 0.946927530 0.550527250 -0.181830810 #END data_TH1_00528 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 -x,-y,-z 4 +x,-y,1/2+z _cell_length_a 6.9174 _cell_length_b 10.5325 _cell_length_c 51.1188 _cell_angle_alpha 90.0 _cell_angle_beta 112.2339 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.510425750 0.051905220 0.095274570 C2 C 0.113379170 0.536839040 0.095303690 C3 C 0.024975680 -0.129666120 0.025424720 C4 C 0.527239540 0.297549160 0.095226090 C5 C 0.425508960 0.413548760 0.095232740 C6 C 0.109167090 -0.243455090 -0.018354560 C7 C 0.147867520 -0.014809660 0.069606460 C8 C -0.149968920 -0.190537940 0.002020110 C9 C 0.222220560 0.415099520 0.095293930 C10 C 0.229026900 -0.129099830 0.025633970 C11 C 0.429667830 0.641862250 0.095173020 C12 C 0.121464700 0.299083960 0.095345730 C13 C 0.496789790 -0.014746550 0.121063210 C14 C 0.393742510 -0.071112760 0.047938170 C15 C 0.134665190 0.052175940 0.095385100 C16 C 0.220508890 0.185777700 0.095338160 C17 C 0.620711760 -0.128659560 0.165024690 C18 C 0.424669190 0.185554970 0.095278490 C19 C 0.659858530 -0.070811830 0.142642500 C20 C 0.352065500 -0.014915840 0.069560510 C21 C 0.375009740 -0.189919250 0.188844990 C22 C -0.012702120 -0.071456250 0.047820320 C23 C 0.254756190 -0.071135910 0.143000860 C24 C 0.292670080 -0.014636910 0.121137690 C25 C 0.418178060 -0.129211570 0.165355220 C26 C 0.748158250 -0.242758300 0.209044100 C27 C -0.090430570 -0.247337130 -0.019837700 C28 C 0.234420580 0.650009210 0.095230940 C29 C 0.557226200 -0.246616130 0.210644660 N1 N 0.265625700 -0.186456300 0.003564790 N2 N 0.524250630 0.527870020 0.095175070 N3 N 0.781222880 -0.185897550 0.187051090 H1 H 0.667939310 0.051792120 0.095226920 H2 H 0.411750340 -0.185940800 0.003757780 H3 H 0.684132070 0.297393750 0.095177760 H4 H 0.669702340 0.526536100 0.095129710 H5 H -0.034977130 0.303505960 0.095389130 H6 H 0.550662670 -0.071201950 0.047899560 H7 H -0.022616660 0.052289530 0.095430380 H8 H 0.816732860 -0.070915240 0.142587650 H9 H -0.171476530 -0.073514690 0.047037510 H10 H 0.100640910 -0.073181080 0.143876130 H11 H 0.926018870 -0.185391890 0.186771240 H12 H 0.536082210 -0.292337540 0.228320670 H13 H 0.163826230 0.741637870 0.095226360 H14 H -0.210762240 -0.293150930 -0.037460390 H15 H 0.521972060 0.724868660 0.095122370 H16 H 0.156350080 -0.285119740 -0.034387870 H17 H 0.885323880 -0.284345570 0.225033180 O1 O -0.328957200 -0.192000150 0.001450180 O2 O 0.199501580 -0.191431580 0.189513430 O3 O -0.063876330 0.540184000 0.095347490 #END data_TH1_00529 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 11.431 _cell_length_b 23.546 _cell_length_c 13.4879 _cell_angle_alpha 90.0 _cell_angle_beta 52.385 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.149489960 0.727835420 0.694533090 C2 C -0.333432730 0.832236240 0.728568340 C3 C 0.518615540 0.809378230 0.359997680 C4 C -0.099841520 0.781714990 0.826012020 C5 C -0.215208490 0.806661580 0.830613420 C6 C 0.741286810 0.862064100 0.353931380 C7 C 0.289236560 0.757055470 0.475075390 C8 C 0.642605800 0.836643820 0.241449690 C9 C -0.212396530 0.806068570 0.724828270 C10 C 0.512965510 0.809960270 0.467198850 C11 C -0.446656830 0.856719270 0.946807470 C12 C -0.092640010 0.780194410 0.614080140 C13 C 0.153069260 0.667708230 0.650201790 C14 C 0.394872630 0.783963500 0.579111570 C15 C 0.157326060 0.726176120 0.497702870 C16 C 0.020058250 0.755827620 0.609415730 C17 C 0.156183410 0.565743070 0.651619850 C18 C 0.015876430 0.756711920 0.716320770 C19 C 0.152467240 0.618038730 0.704410550 C20 C 0.284901540 0.757941260 0.582056310 C21 C 0.164382950 0.509326660 0.488645300 C22 C 0.404585840 0.782448330 0.365926670 C23 C 0.160943310 0.615693160 0.491866810 C24 C 0.157327940 0.666773210 0.543259310 C25 C 0.160439010 0.564218040 0.545139510 C26 C 0.159262690 0.463649340 0.654783730 C27 C 0.753376170 0.863022170 0.247601560 C28 C -0.450704550 0.857607290 0.848531170 C29 C 0.163444370 0.459207850 0.552541310 N1 N 0.625339990 0.836496600 0.461081060 N2 N -0.333187450 0.832167370 0.939460710 N3 N 0.155712520 0.515017920 0.703834840 H1 H 0.146208080 0.728533400 0.777041940 H2 H 0.621074800 0.836861350 0.537898070 H3 H -0.103064910 0.782402400 0.908174340 H4 H -0.334967950 0.832545390 1.015037590 H5 H -0.093740570 0.780450690 0.534285250 H6 H 0.391557180 0.784648330 0.661319970 H7 H 0.160608200 0.725483380 0.415316070 H8 H 0.149207740 0.618748930 0.786590290 H9 H 0.412168660 0.782735350 0.281798310 H10 H 0.164273950 0.613076910 0.409936180 H11 H 0.152666100 0.516209270 0.780022100 H12 H 0.166198620 0.417939650 0.515953770 H13 H -0.542026880 0.877369670 0.857284510 H14 H 0.846460960 0.883602640 0.164322050 H15 H -0.532757080 0.875337570 1.036642970 H16 H 0.822462460 0.881427360 0.360283200 H17 H 0.158498470 0.426903130 0.703491180 O1 O 0.649504350 0.836603730 0.146992050 O2 O 0.168166520 0.507105070 0.395799300 O3 O -0.332977680 0.832171880 0.637326450 #END data_TH1_00530 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 6.917 _cell_length_b 24.8468 _cell_length_c 40.2718 _cell_angle_alpha 90.0 _cell_angle_beta 105.1315 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.337082860 0.364284190 0.589569080 C2 C 0.805360080 0.560247230 0.620171770 C3 C 0.725298560 0.255260550 0.659951420 C4 C 0.356940150 0.465487630 0.605501480 C5 C 0.475689110 0.512302340 0.612811240 C6 C 0.581327030 0.190436760 0.704699010 C7 C 0.663360710 0.322563360 0.615132960 C8 C 0.867621230 0.218605770 0.683512300 C9 C 0.678661670 0.511133560 0.612507020 C10 C 0.522147370 0.257423190 0.660072530 C11 C 0.505565440 0.606256070 0.627618280 C12 C 0.761849170 0.462511500 0.604796580 C13 C 0.366085250 0.347789480 0.554644450 C14 C 0.388510530 0.292327170 0.637614670 C15 C 0.711869630 0.361054670 0.588842390 C16 C 0.646179700 0.416780380 0.597657300 C17 C 0.268754200 0.320877710 0.495330250 C18 C 0.442537590 0.418504100 0.598046790 C19 C 0.216352420 0.335439940 0.525686190 C20 C 0.459711900 0.324341270 0.615513770 C21 C 0.527998710 0.303665450 0.462710670 C22 C 0.793573440 0.288470370 0.637069300 C23 C 0.620548170 0.331807330 0.524579160 C24 C 0.569684580 0.346025930 0.554230160 C25 C 0.470925300 0.318965990 0.494571980 C26 C 0.167938440 0.293946160 0.435941030 C27 C 0.778290460 0.186404000 0.705882920 C28 C 0.701502320 0.607872470 0.627756630 C29 C 0.359297790 0.291323150 0.433481350 N1 N 0.455396600 0.224694700 0.682620600 N2 N 0.394251100 0.560206600 0.620416050 N3 N 0.121835940 0.308214240 0.465761550 H1 H 0.179976260 0.365637550 0.589875300 H2 H 0.309975340 0.226307140 0.682663210 H3 H 0.200445730 0.466817690 0.605804780 H4 H 0.248990330 0.560949850 0.620621110 H5 H 0.918526270 0.462938930 0.604775140 H6 H 0.232008030 0.293688900 0.637910720 H7 H 0.868742950 0.359702590 0.588539400 H8 H 0.059877510 0.336788440 0.526000520 H9 H 0.950796420 0.285856200 0.637606420 H10 H 0.774758240 0.329951280 0.523157150 H11 H -0.022727030 0.309608000 0.466362470 H12 H 0.390933430 0.279895730 0.409521750 H13 H 0.785559080 0.644935460 0.633558230 H14 H 0.874096240 0.158915510 0.723643170 H15 H 0.425878010 0.641220480 0.633184030 H16 H 0.512300850 0.166847170 0.721114140 H17 H 0.040695960 0.284924290 0.414508200 O1 O 1.045296000 0.216145900 0.683802270 O2 O 0.703413900 0.301747090 0.461533560 O3 O 0.982628280 0.560043980 0.620046430 #END data_TH1_00531 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,1/2+z 3 1/2-x,1/2+y,1/2+z 4 1/2+x,1/2-y,+z _cell_length_a 18.5898 _cell_length_b 10.438 _cell_length_c 13.7583 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.107383770 0.177955330 0.846448280 C2 C 0.117854820 -0.302613970 0.635371370 C3 C -0.067145650 0.362961680 0.694796710 C4 C 0.109060140 -0.070125430 0.849023740 C5 C 0.111671430 -0.184937230 0.795142040 C6 C -0.182708620 0.470633040 0.794772510 C7 C 0.046175920 0.249853460 0.698257460 C8 C -0.125430250 0.425246280 0.637815930 C9 C 0.115074120 -0.182165540 0.692965490 C10 C -0.069842940 0.358071490 0.796965640 C11 C 0.113373880 -0.415273220 0.791796270 C12 C 0.115832450 -0.063019540 0.645114520 C13 C 0.173759820 0.248573280 0.808834800 C14 C -0.014267020 0.298780900 0.850261970 C15 C 0.113644800 0.185695850 0.657649860 C16 C 0.113284170 0.049133290 0.697583660 C17 C 0.284568190 0.366116590 0.818608990 C18 C 0.109882770 0.045003990 0.800163990 C19 C 0.226525730 0.304245080 0.864966220 C20 C 0.042810350 0.245607480 0.800836690 C21 C 0.349585870 0.436000180 0.666826190 C22 C -0.008114290 0.307766540 0.646359920 C23 C 0.233889320 0.313240050 0.661139780 C24 C 0.177197940 0.252817550 0.706258980 C25 C 0.288638050 0.371025240 0.716523920 C26 C 0.395468900 0.483779150 0.830084420 C27 C -0.183405840 0.478618370 0.696518760 C28 C 0.116695850 -0.419325000 0.693501790 C29 C 0.402612320 0.491927830 0.732309390 N1 N -0.128005440 0.412468430 0.844430320 N2 N 0.110915640 -0.302332490 0.842030030 N3 N 0.338521720 0.423079420 0.872923290 H1 H 0.104755810 0.174710070 0.925591580 H2 H -0.129824450 0.408860780 0.917538470 H3 H 0.106439920 -0.073314880 0.927857130 H4 H 0.108475060 -0.304089530 0.915144170 H5 H 0.118468670 -0.064142880 0.566410670 H6 H -0.016861910 0.295525270 0.929095410 H7 H 0.116262920 0.188935390 0.578625850 H8 H 0.223889400 0.301002800 0.943797400 H9 H -0.007633200 0.313128240 0.567678600 H10 H 0.238586310 0.318689340 0.582715670 H11 H 0.335500380 0.419452920 0.945958230 H12 H 0.448294860 0.540619230 0.700606240 H13 H 0.118577890 -0.510224460 0.655854370 H14 H -0.227472670 0.525253180 0.659334730 H15 H 0.112474810 -0.500951430 0.836199060 H16 H -0.225291100 0.509709080 0.839594890 H17 H 0.434305480 0.524727350 0.879879750 O1 O -0.124072060 0.430462800 0.548704440 O2 O 0.354092270 0.441342640 0.577908440 O3 O 0.120813840 -0.302207990 0.546243340 #END data_TH1_00532 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,1/2-z 3 -x,1/2+y,-z 4 1/2-x,-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,1/2+z 7 +x,1/2-y,+z 8 1/2+x,+y,1/2-z _cell_length_a 10.331 _cell_length_b 36.7828 _cell_length_c 19.7259 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.143324470 0.453199610 0.883063870 C2 C 0.693835470 0.453267740 0.940598470 C3 C 0.124803070 0.363827510 0.741791840 C4 C 0.329178220 0.452907580 0.971175340 C5 C 0.463744110 0.452931050 0.983112230 C6 C -0.052439750 0.307375700 0.758272110 C7 C 0.215057450 0.420564590 0.781362350 C8 C 0.123809890 0.333895440 0.691123460 C9 C 0.551721990 0.453237180 0.928634480 C10 C 0.038484560 0.363867470 0.796995490 C11 C 0.641358780 0.452653610 1.061917600 C12 C 0.503557290 0.453516710 0.861905950 C13 C 0.127322640 0.486527340 0.837620050 C14 C 0.040267570 0.392394520 0.844732180 C15 C 0.303900440 0.453764340 0.781485850 C16 C 0.372252850 0.453492750 0.850159320 C17 C 0.037059310 0.543175340 0.799840300 C18 C 0.284948850 0.453186490 0.905323250 C19 C 0.039301110 0.514219210 0.846665300 C20 C 0.127845230 0.420275850 0.836565950 C21 C 0.121920030 0.574221110 0.694947370 C22 C 0.213174330 0.392699780 0.734818820 C23 C 0.212215290 0.515137040 0.736768870 C24 C 0.214538010 0.486852750 0.782417690 C25 C 0.123381890 0.543829760 0.744652140 C26 C -0.054784220 0.599894280 0.762907340 C27 C 0.027863210 0.305690890 0.704088100 C28 C 0.731088610 0.452940820 1.011859230 C29 C 0.025498360 0.602176210 0.708791350 N1 N -0.048368830 0.335416620 0.803725330 N2 N 0.511429000 0.452647680 1.048724440 N3 N -0.050263270 0.571447690 0.807464280 H1 H 0.076012010 0.452961170 0.925645070 H2 H -0.110045430 0.335500770 0.843263080 H3 H 0.262096510 0.452668980 1.013574750 H4 H 0.448303090 0.452426790 1.087627840 H5 H 0.573794580 0.453744770 0.821082880 H6 H -0.026762330 0.392168390 0.887154370 H7 H 0.371111660 0.453999450 0.738969230 H8 H -0.027739690 0.513972210 0.889082290 H9 H 0.278333020 0.391870580 0.691773170 H10 H 0.277363400 0.516440750 0.693759780 H11 H -0.111941620 0.570923600 0.846989530 H12 H 0.019532030 0.625032930 0.674441190 H13 H 0.833208000 0.452935710 1.023935010 H14 H 0.022272440 0.283140450 0.669024270 H15 H 0.667182940 0.452413360 1.115135770 H16 H -0.124316680 0.286682950 0.768730660 H17 H -0.127007460 0.620394130 0.774011490 O1 O 0.198309240 0.333362980 0.642658050 O2 O 0.196364120 0.575281690 0.646488950 O3 O 0.772102040 0.453520640 0.893781790 #END data_TH1_00533 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,1/2+y,1/2-z 4 1/2-x,-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,1/2-y,1/2+z 8 1/2+x,+y,1/2-z _cell_length_a 46.7885 _cell_length_b 6.9214 _cell_length_c 20.2498 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.594188680 0.713211000 0.274711770 C2 C 0.593929640 0.314410810 0.022834750 C3 C 0.664379330 0.420055470 0.369788970 C4 C 0.594386370 0.729175840 0.146931240 C5 C 0.594316530 0.627030810 0.086686430 C6 C 0.708844110 0.624531390 0.429030630 C7 C 0.619758310 0.421429350 0.309808370 C8 C 0.687883190 0.309550690 0.401674310 C9 C 0.594008290 0.423693510 0.086058790 C10 C 0.664415190 0.623406160 0.369313980 C11 C 0.594501220 0.630447810 -0.032068910 C12 C 0.593772860 0.323316450 0.146490160 C13 C 0.567970220 0.629226750 0.309313820 C14 C 0.642013960 0.726713010 0.338941380 C15 C 0.593620210 0.337377400 0.274901760 C16 C 0.593841780 0.422768630 0.205336460 C17 C 0.523454680 0.633137980 0.368321980 C18 C 0.594150200 0.626967840 0.205272580 C19 C 0.546243090 0.733323870 0.338266450 C20 C 0.620052950 0.625628240 0.309683790 C21 C 0.498954350 0.322598960 0.400329860 C22 C 0.641639620 0.320841980 0.339478550 C23 C 0.545387190 0.327490190 0.338790920 C24 C 0.567646750 0.425027970 0.309436440 C25 C 0.522872960 0.429825630 0.368786570 C26 C 0.478884540 0.640413620 0.427423470 C27 C 0.710104510 0.429133050 0.431230130 C28 C 0.594209510 0.435129600 -0.036134460 C29 C 0.477026520 0.445231030 0.429593460 N1 N 0.686822830 0.720644060 0.399180480 N2 N 0.594554590 0.725417680 0.027138090 N3 N 0.501270140 0.733459250 0.397885480 H1 H 0.594428320 0.870758800 0.274631940 H2 H 0.686804780 0.866148450 0.398783020 H3 H 0.594625930 0.886105040 0.146873960 H4 H 0.594776620 0.870909580 0.027703870 H5 H 0.593541080 0.166834330 0.144327900 H6 H 0.642243690 0.883642870 0.338849600 H7 H 0.593383260 0.180067670 0.274981130 H8 H 0.546489260 0.890252500 0.338182170 H9 H 0.642239980 0.164316880 0.340691460 H10 H 0.544310790 0.171080740 0.339987840 H11 H 0.501730250 0.878930690 0.397495720 H12 H 0.459041570 0.375876420 0.453340020 H13 H 0.594176170 0.364228810 -0.083730720 H14 H 0.727815790 0.357314830 0.455217950 H15 H 0.594708010 0.722505830 -0.075323900 H16 H 0.725148320 0.715756160 0.450708000 H17 H 0.462805730 0.733874630 0.448885290 O1 O 0.688243290 0.132238790 0.402594290 O2 O 0.498062110 0.145374050 0.401269130 O3 O 0.593671620 0.137130950 0.021251020 #END data_TH1_00534 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 +x,-y,1/2+z 3 1/2+x,1/2+y,+z 4 1/2+x,1/2-y,1/2+z _cell_length_a 18.1813 _cell_length_b 10.6244 _cell_length_c 20.6425 _cell_angle_alpha 90.0 _cell_angle_beta 138.9697 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.170907330 0.472268980 0.733151070 C2 C 0.574872160 0.244463620 0.898452330 C3 C 0.298212710 0.840602200 0.865843570 C4 C 0.269924720 0.350077780 0.706698480 C5 C 0.369828100 0.295804330 0.749650440 C6 C 0.189812790 1.058916190 0.752816190 C7 C 0.306916900 0.613562240 0.874927630 C8 C 0.346806350 0.964432350 0.916511820 C9 C 0.469017970 0.301366090 0.852321010 C10 C 0.199687960 0.832949060 0.763120380 C11 C 0.467409960 0.182659120 0.730830110 C12 C 0.467231240 0.361962840 0.911743620 C13 C 0.159011310 0.408809090 0.791296810 C14 C 0.154339830 0.715016920 0.715848020 C15 C 0.353117380 0.483846520 0.923112730 C16 C 0.369804170 0.414990680 0.869950830 C17 C 0.067305850 0.296025690 0.816109720 C18 C 0.270771970 0.408736350 0.766746020 C19 C 0.064398590 0.350221560 0.751850270 C20 C 0.207922910 0.607197380 0.771719950 C21 C 0.169385220 0.244781590 0.987528720 C22 C 0.351053840 0.728748000 0.920940760 C23 C 0.260666110 0.362109320 0.957120620 C24 C 0.257980590 0.415062500 0.894516020 C25 C 0.165323120 0.301593330 0.919036850 C26 C -0.026164410 0.183002800 0.839260320 C27 C 0.284210490 1.072859480 0.851238860 C28 C 0.565580920 0.184702190 0.828953580 C29 C 0.065310720 0.185060710 0.938853950 N1 N 0.147875860 0.943187590 0.709093480 N2 N 0.371848970 0.236134960 0.691357830 N3 N -0.026396030 0.236421250 0.778844910 H1 H 0.094527070 0.467420630 0.653519400 H2 H 0.077386250 0.937490270 0.635601260 H3 H 0.193826580 0.345273050 0.627382310 H4 H 0.300780620 0.232272780 0.617911090 H5 H 0.544970650 0.364655520 0.990512840 H6 H 0.078261190 0.710141830 0.636530610 H7 H 0.429384640 0.488696100 1.002623060 H8 H -0.011670720 0.345416080 0.672527790 H9 H 0.426756730 0.737836370 0.999872740 H10 H 0.334797830 0.364806840 1.036682370 H11 H -0.096440230 0.232549450 0.705173520 H12 H 0.062856470 0.141963310 0.984669350 H13 H 0.639761060 0.141553200 0.857932850 H14 H 0.315288000 1.165720700 0.883633630 H15 H 0.458888720 0.138702230 0.678079940 H16 H 0.142196120 1.138337610 0.703163980 H17 H -0.104203940 0.139087990 0.801782920 O1 O 0.432649850 0.973077030 1.005992780 O2 O 0.254028880 0.248682900 1.077484230 O3 O 0.662225500 0.248360720 0.987812840 #END data_TH1_00535 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 14.7832 _cell_length_b 18.0557 _cell_length_c 19.5541 _cell_angle_alpha 90.0 _cell_angle_beta 148.1212 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.619365600 0.633433110 0.324589150 C2 C 0.778838830 0.616620490 0.716222370 C3 C 0.246036290 0.809533570 0.087946750 C4 C 0.846528860 0.631377720 0.566926400 C5 C 0.880143050 0.627161920 0.659246850 C6 C 0.272789410 0.931119280 0.017925180 C7 C 0.358570110 0.692829670 0.200521930 C8 C 0.112670530 0.868185320 0.006147430 C9 C 0.744959840 0.621112350 0.619753760 C10 C 0.383157640 0.814853710 0.129506360 C11 C 1.083605430 0.624960010 0.882183640 C12 C 0.575328780 0.619326180 0.486579500 C13 C 0.510302150 0.564303410 0.243060050 C14 C 0.508888150 0.758901970 0.207033820 C15 C 0.367215210 0.622286190 0.249066380 C16 C 0.542279070 0.623437620 0.396337820 C17 C 0.422904890 0.450710340 0.133452170 C18 C 0.679211720 0.629493790 0.437297480 C19 C 0.535893920 0.511496970 0.209716190 C20 C 0.495608480 0.698848770 0.241595140 C21 C 0.165971980 0.380125110 0.011464750 C22 C 0.235969220 0.747491140 0.124853510 C23 C 0.263129320 0.498842030 0.127567610 C24 C 0.373273620 0.558209720 0.201990550 C25 C 0.285948970 0.443979920 0.091920210 C26 C 0.337617190 0.337064950 0.024342570 C27 C 0.137787270 0.929394900 -0.025272730 C28 C 0.959619510 0.619079600 0.850728550 C29 C 0.203507450 0.327284590 -0.018753840 N1 N 0.392726730 0.875976500 0.093035590 N2 N 1.046943180 0.628924200 0.790370450 N3 N 0.445032700 0.396638470 0.098210350 H1 H 0.725065940 0.638109310 0.356248310 H2 H 0.490949140 0.879668930 0.122880770 H3 H 0.951776320 0.636038300 0.598419650 H4 H 1.143471410 0.633259350 0.818410160 H5 H 0.474139980 0.614645500 0.459329620 H6 H 0.614196690 0.763536380 0.238591750 H7 H 0.261674640 0.617623080 0.217455680 H8 H 0.641185280 0.516173970 0.241259850 H9 H 0.128846690 0.745039020 0.091277450 H10 H 0.156486610 0.492058230 0.094046310 H11 H 0.543112960 0.401566270 0.128034020 H12 H 0.120802200 0.279561720 -0.077048980 H13 H 0.992740320 0.616057830 0.925625790 H14 H 0.045033990 0.973885900 -0.084548330 H15 H 1.218563130 0.626858110 0.981548090 H16 H 0.293568350 0.976119490 -0.004415860 H17 H 0.367506770 0.298410380 0.002885000 O1 O -0.007837210 0.864569850 -0.031037570 O2 O 0.045770130 0.373275120 -0.025737660 O3 O 0.662733050 0.611349680 0.683730160 #END data_TH1_00536 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 11.0519 _cell_length_b 15.6865 _cell_length_c 14.6405 _cell_angle_alpha 90.0 _cell_angle_beta 82.0679 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.553575410 0.739197400 0.637165500 C2 C 1.006383620 0.610837390 0.742914230 C3 C 0.683686340 0.973648230 0.504225180 C4 C 0.708471830 0.615495230 0.638768850 C5 C 0.819097540 0.586609720 0.665667170 C6 C 0.632367180 1.015968210 0.328676680 C7 C 0.664390540 0.874948490 0.632038420 C8 C 0.731463440 1.055530100 0.462596750 C9 C 0.889576750 0.640593470 0.714182100 C10 C 0.614009780 0.918371420 0.456523290 C11 C 0.967006260 0.474726900 0.669829100 C12 C 0.848134990 0.724007480 0.735561890 C13 C 0.484111670 0.769444930 0.728899940 C14 C 0.569149490 0.840890030 0.496669700 C15 C 0.682156110 0.840241560 0.726771070 C16 C 0.740190080 0.752309910 0.709361360 C17 C 0.315165810 0.781514340 0.850330770 C18 C 0.670279010 0.697446660 0.660675950 C19 C 0.366111560 0.747906510 0.764229220 C20 C 0.594526530 0.820015480 0.583394650 C21 C 0.330940990 0.872085860 0.990414970 C22 C 0.708095180 0.950547110 0.592748360 C23 C 0.504046570 0.857086220 0.861652680 C24 C 0.553917380 0.824348820 0.777624800 C25 C 0.383693050 0.836254860 0.899557800 C26 C 0.144824270 0.792711680 0.971122790 C27 C 0.699861920 1.071939090 0.370794660 C28 C 1.039051030 0.523345290 0.716578270 C29 C 0.205717070 0.845647730 1.021953060 N1 N 0.590141190 0.941276130 0.369416290 N2 N 0.860127580 0.504561540 0.644705320 N3 N 0.196744150 0.761133790 0.887801260 H1 H 0.499678010 0.696841230 0.599599470 H2 H 0.540265370 0.901628440 0.335409410 H3 H 0.654760020 0.573326990 0.601346880 H4 H 0.809555290 0.466045690 0.609982370 H5 H 0.904487780 0.763985330 0.772959740 H6 H 0.515459970 0.798680050 0.459276750 H7 H 0.735977390 0.882535620 0.764273780 H8 H 0.312447670 0.705719390 0.726790060 H9 H 0.761988170 0.994482090 0.627662510 H10 H 0.554390030 0.899389360 0.901251500 H11 H 0.147876610 0.721954390 0.852458290 H12 H 0.162116700 0.869575290 1.087629630 H13 H 1.123106840 0.497901280 0.735473070 H14 H 0.731951670 1.130514220 0.336745390 H15 H 0.989757850 0.409604630 0.649685250 H16 H 0.607985370 1.027059750 0.260503970 H17 H 0.051773010 0.772374290 0.993419240 O1 O 0.792408460 1.104572240 0.503067550 O2 O 0.389195590 0.919938270 1.034383100 O3 O 1.069151450 0.656943260 0.785229780 #END data_TH1_00537 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 3/4-y,1/4+x,1/4+z 3 -x,1/2-y,+z 4 1/4+y,1/4-x,1/4+z 5 1/2+x,1/2+y,1/2+z 6 1/4-y,3/4+x,3/4+z 7 1/2-x,-y,1/2+z 8 3/4+y,3/4-x,3/4+z 9 -x,-y,-z 10 1/4+y,3/4-x,3/4-z 11 +x,1/2+y,-z 12 3/4-y,3/4+x,3/4-z 13 1/2-x,1/2-y,1/2-z 14 3/4+y,1/4-x,1/4-z 15 1/2+x,+y,1/2-z 16 1/4-y,1/4+x,1/4-z _cell_length_a 41.9934 _cell_length_b 41.9934 _cell_length_c 6.9143 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.375057340 0.387167390 0.590464280 C2 C 0.448405080 0.484071990 0.988832010 C3 C 0.284705980 0.398435770 0.879338540 C4 C 0.412245110 0.436294550 0.574048820 C5 C 0.429787320 0.459475140 0.676097410 C6 C 0.228239620 0.405495580 0.671774790 C7 C 0.341780560 0.391312450 0.880864420 C8 C 0.254421900 0.402205110 0.988421640 C9 C 0.429993200 0.459746250 0.879648130 C10 C 0.285063740 0.398403650 0.675789690 C11 C 0.464333570 0.505146480 0.672272460 C12 C 0.412417290 0.436525520 0.980336780 C13 C 0.388076710 0.356290870 0.676463790 C14 C 0.313919680 0.394807020 0.573839810 C15 C 0.375042210 0.387151500 0.966696750 C16 C 0.395281280 0.413883910 0.880979070 C17 C 0.410287020 0.303595610 0.675835210 C18 C 0.395278380 0.413877160 0.676563310 C19 C 0.398998690 0.330393240 0.573871820 C20 C 0.341807630 0.391319660 0.676449740 C21 C 0.422262530 0.275139950 0.988477850 C22 C 0.313594020 0.394824260 0.980126030 C23 C 0.399103540 0.330090170 0.980154060 C24 C 0.388075760 0.356264930 0.880880360 C25 C 0.410416090 0.303263110 0.879383560 C26 C 0.432522600 0.250823740 0.671843120 C27 C 0.226238910 0.405732140 0.867279370 C28 C 0.465539400 0.506738010 0.867783950 C29 C 0.433294360 0.248965790 0.867348210 N1 N 0.256597290 0.401963520 0.577001280 N2 N 0.447100390 0.482361250 0.577403600 N3 N 0.421431210 0.277159260 0.577056470 H1 H 0.375062560 0.387175020 0.432749180 H2 H 0.256908860 0.401933130 0.431357950 H3 H 0.412243030 0.436294220 0.416953000 H4 H 0.446917670 0.482123520 0.431759260 H5 H 0.413061670 0.437381950 1.136977240 H6 H 0.313936400 0.394813270 0.416743870 H7 H 0.375035040 0.387145580 1.124173330 H8 H 0.398998660 0.330407730 0.416776020 H9 H 0.312514510 0.394947980 1.136762850 H10 H 0.399514820 0.329087740 1.136791520 H11 H 0.421316710 0.277448810 0.431412930 H12 H 0.442207580 0.227795220 0.938096450 H13 H 0.479391300 0.525055030 0.938597670 H14 H 0.203444030 0.408574160 0.938015230 H15 H 0.476904880 0.521769330 0.579969470 H16 H 0.207567940 0.408082540 0.579402130 H17 H 0.440615010 0.231625590 0.579480380 O1 O 0.253615290 0.402303340 1.165880810 O2 O 0.422560250 0.274385100 1.165937000 O3 O 0.448878020 0.484713170 1.166293770 #END data_TH1_00538 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 6.9206 _cell_length_b 24.1022 _cell_length_c 40.2728 _cell_angle_alpha 90.0 _cell_angle_beta 79.9594 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.228134840 1.123266640 0.089199890 C2 C 0.603131070 1.329439390 0.116515530 C3 C 0.444577670 1.015808810 0.160151920 C4 C 0.199897370 1.228139170 0.103221470 C5 C 0.296352190 1.277442720 0.109752500 C6 C 0.191776560 0.949286640 0.204820640 C7 C 0.491841660 1.083391910 0.115179680 C8 C 0.529387640 0.979762930 0.183917720 C9 C 0.499815440 1.277699440 0.109665630 C10 C 0.241328490 1.016569370 0.160043850 C11 C 0.281517520 1.374886020 0.122796120 C12 C 0.606082620 1.227984410 0.102962360 C13 C 0.347203560 1.105464820 0.055310480 C14 C 0.162510760 1.050906540 0.137393110 C15 C 0.604327040 1.122632080 0.088894880 C16 C 0.512187440 1.179824490 0.096584070 C17 C 0.403022350 1.075305030 -0.002401880 C18 C 0.307797630 1.180137130 0.096745030 C19 C 0.272369210 1.090813280 0.027024950 C20 C 0.287463250 1.083760070 0.115331310 C21 C 0.746099170 1.058498320 -0.033806080 C22 C 0.568508850 1.049850250 0.137304090 C23 C 0.678914700 1.089965290 0.026381960 C24 C 0.551616770 1.105110110 0.055125820 C25 C 0.606896430 1.074777290 -0.002922170 C26 C 0.455555140 1.045097430 -0.060190630 C27 C 0.385666220 0.946592640 0.206229220 C28 C 0.476624970 1.377974110 0.123091930 C29 C 0.653020720 1.043709000 -0.062374950 N1 N 0.119733250 0.983025100 0.182558670 N2 N 0.192153380 1.326427820 0.116365340 N3 N 0.332574490 1.060332640 -0.031277170 H1 H 0.070435080 1.123532250 0.089329320 H2 H -0.025650760 0.983634570 0.182437170 H3 H 0.042817850 1.228385120 0.103348980 H4 H 0.046580550 1.326147710 0.116416590 H5 H 0.762496760 1.229558630 0.103083250 H6 H 0.005439270 1.051184850 0.137513030 H7 H 0.761785620 1.122366190 0.088768380 H8 H 0.115279680 1.091078690 0.027162990 H9 H 0.724271660 1.048311120 0.138019820 H10 H 0.836600620 1.089128280 0.025165810 H11 H 0.186642320 1.060739290 -0.030848100 H12 H 0.746432090 1.031466490 -0.085611480 H13 H 0.543012760 1.416935820 0.128267280 H14 H 0.438129180 0.919484330 0.224130820 H15 H 0.185215840 1.410493150 0.127618320 H16 H 0.082842970 0.924962390 0.221188480 H17 H 0.383768300 1.034256440 -0.081142980 O1 O 0.706182530 0.978523660 0.184408580 O2 O 0.924332750 1.057757810 -0.034761480 O3 O 0.780410010 1.330509930 0.116564170 #END data_TH1_00539 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,1/2-z 3 -x,1/2+y,-z 4 1/2-x,-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,1/2+z 7 +x,1/2-y,+z 8 1/2+x,+y,1/2-z _cell_length_a 24.618 _cell_length_b 39.9777 _cell_length_c 6.9107 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.863422320 0.588032800 0.808148600 C2 C 0.803909640 0.464716160 0.420322970 C3 C 0.755607020 0.656681900 0.517574010 C4 C 0.833803630 0.525984180 0.829996520 C5 C 0.819547240 0.496473790 0.730466880 C6 C 0.689178030 0.700411440 0.724232900 C7 C 0.823257950 0.612922800 0.517047690 C8 C 0.719448990 0.679670080 0.407915380 C9 C 0.818872500 0.495691510 0.526864180 C10 C 0.756525620 0.656838900 0.721212180 C11 C 0.791957380 0.438786860 0.739336820 C12 C 0.832640090 0.524818030 0.423570440 C13 C 0.918756400 0.596131480 0.719745330 C14 C 0.790980460 0.634933650 0.823709200 C15 C 0.862482920 0.587243860 0.431762850 C16 C 0.846562530 0.553643010 0.520467580 C17 C 1.013553340 0.610278750 0.716330630 C18 C 0.847082750 0.554090660 0.724964940 C19 C 0.965609060 0.603299470 0.820391540 C20 C 0.823789410 0.613336410 0.721546070 C21 C 1.063938860 0.617258460 0.401378100 C22 C 0.789605110 0.634321450 0.417251650 C23 C 0.965109660 0.602523690 0.413921860 C24 C 0.918277120 0.595707500 0.515244150 C25 C 1.013628550 0.609938260 0.512674510 C26 C 1.108489450 0.624459760 0.716274730 C27 C 0.686332970 0.701531710 0.528613400 C28 C 0.790506100 0.436352870 0.543922420 C29 C 1.111328790 0.624546320 0.520548030 N1 N 0.723020900 0.678871210 0.819542130 N2 N 0.805966930 0.467773870 0.831727770 N3 N 1.061360620 0.617587240 0.813120600 H1 H 0.863813630 0.588363870 0.965928000 H2 H 0.723744720 0.678941250 0.965250300 H3 H 0.834196930 0.526325040 0.987155470 H4 H 0.806473820 0.468390850 0.977404390 H5 H 0.831725290 0.523401130 0.266961400 H6 H 0.791383770 0.635254540 0.980869390 H7 H 0.862087870 0.586913900 0.274222120 H8 H 0.965984100 0.603629350 0.977551860 H9 H 0.787946800 0.634818020 0.260531880 H10 H 0.966507800 0.602464360 0.257144110 H11 H 1.061213540 0.617817330 0.958845200 H12 H 1.149225370 0.630085230 0.448146540 H13 H 0.779255680 0.413063560 0.475102840 H14 H 0.659138690 0.718856490 0.457449340 H15 H 0.782141740 0.417988870 0.833512530 H16 H 0.664896990 0.716454150 0.816281100 H17 H 1.143258540 0.629812150 0.807201480 O1 O 0.718050050 0.679907150 0.230370430 O2 O 1.064829910 0.617095520 0.223789010 O3 O 0.803063790 0.463533530 0.242860240 #END data_TH1_00540 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,1/2+y,1/2-z 4 1/2-x,-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,1/2-y,1/2+z 8 1/2+x,+y,1/2-z _cell_length_a 33.6956 _cell_length_b 11.4787 _cell_length_c 12.0519 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.607065910 0.573812410 0.133576900 C2 C 0.546729310 1.035194610 0.233560260 C3 C 0.638534370 0.460445030 0.463302320 C4 C 0.551093170 0.727223760 0.115115020 C5 C 0.537445560 0.840072660 0.141178930 C6 C 0.613070110 0.246548430 0.546514670 C7 C 0.640050190 0.599884020 0.313268950 C8 C 0.650514640 0.426955400 0.577689190 C9 C 0.560808050 0.915990960 0.205553220 C10 C 0.614869260 0.386295730 0.397930110 C11 C 0.486742150 0.986841710 0.127698960 C12 C 0.598066500 0.877739940 0.243699690 C13 C 0.647255040 0.599669650 0.080334530 C14 C 0.603690330 0.418932850 0.289559280 C15 C 0.650817300 0.712446520 0.252713040 C16 C 0.611433940 0.767627810 0.218346580 C17 C 0.698710770 0.589438090 -0.057179210 C18 C 0.587679680 0.692256150 0.153620020 C19 C 0.660653350 0.556952650 -0.019649170 C20 C 0.616278680 0.524608390 0.248491650 C21 C 0.762880270 0.699243170 -0.032295260 C22 C 0.650933650 0.567883090 0.419021250 C23 C 0.708178680 0.706607010 0.108255700 C24 C 0.671043190 0.674989720 0.145019140 C25 C 0.722697710 0.664381990 0.006429670 C26 C 0.749851170 0.577933890 -0.195940440 C27 C 0.635762240 0.313733870 0.613671640 C28 C 0.507716950 1.064083580 0.189170260 C29 C 0.774394850 0.649622600 -0.138852640 N1 N 0.602711240 0.280621690 0.441733870 N2 N 0.500788210 0.877948170 0.103777750 N3 N 0.713079640 0.548011950 -0.157347470 H1 H 0.588724630 0.515695890 0.083639820 H2 H 0.585780170 0.227700970 0.394811420 H3 H 0.532832770 0.669306390 0.065379210 H4 H 0.484120320 0.823479230 0.057734150 H5 H 0.615332430 0.938253370 0.293074130 H6 H 0.585421230 0.361072630 0.239788010 H7 H 0.669129310 0.770472230 0.302582100 H8 H 0.642377620 0.499059610 -0.069366570 H9 H 0.669127170 0.622984610 0.471445760 H10 H 0.727367760 0.764130230 0.155266150 H11 H 0.695865990 0.494396660 -0.202725650 H12 H 0.803321650 0.671660000 -0.171594750 H13 H 0.495791880 1.149608690 0.206678970 H14 H 0.643453080 0.284340480 0.696178120 H15 H 0.457720490 1.006741390 0.094013930 H16 H 0.601840750 0.162206000 0.571793400 H17 H 0.757887970 0.540243960 -0.275213350 O1 O 0.671126210 0.490407860 0.636000410 O2 O 0.784248530 0.764465170 0.021975480 O3 O 0.566653280 1.102662810 0.289606150 #END data_TH1_00541 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 18.731 _cell_length_b 10.6681 _cell_length_c 13.4331 _cell_angle_alpha 90.0 _cell_angle_beta 109.4544 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.290930000 0.747172860 0.434810390 C2 C 0.453446470 0.912102510 0.158745430 C3 C 0.081235890 0.629111800 0.202054470 C4 C 0.412047260 0.740092060 0.382510900 C5 C 0.449718880 0.782342610 0.313758510 C6 C 0.019018670 0.394098430 0.212333850 C7 C 0.181066170 0.780127130 0.275237780 C8 C 0.008769350 0.594645220 0.119134050 C9 C 0.414279360 0.866887660 0.231731580 C10 C 0.117968470 0.545487400 0.284193990 C11 C 0.560240460 0.780448230 0.260521160 C12 C 0.340556130 0.908836440 0.219152530 C13 C 0.269689900 0.870645180 0.475320340 C14 C 0.186659970 0.579164050 0.362415720 C15 C 0.224173400 0.903433910 0.283811340 C16 C 0.303700830 0.867696400 0.286176940 C17 C 0.259559920 1.020124260 0.603611080 C18 C 0.339935220 0.782797540 0.368237190 C19 C 0.282860200 0.901640540 0.579432030 C20 C 0.217370370 0.695275320 0.357301120 C21 C 0.198558480 1.230797270 0.547242710 C22 C 0.114024120 0.747099990 0.198963140 C23 C 0.210717420 1.071196260 0.417068080 C24 C 0.233415970 0.955594860 0.393320790 C25 C 0.223381840 1.105586430 0.522705770 C26 C 0.249998290 1.168407150 0.733430730 C27 C -0.019169600 0.470053900 0.131300130 C28 C 0.529404390 0.861648160 0.180138710 C29 C 0.214949460 1.254862640 0.659460090 N1 N 0.085566130 0.429438570 0.287026060 N2 N 0.522265380 0.741201160 0.325927960 N3 N 0.271940200 1.054222590 0.707496110 H1 H 0.318912930 0.681664390 0.498105440 H2 H 0.111946030 0.369750890 0.345871360 H3 H 0.439898850 0.674837830 0.445565650 H4 H 0.547513430 0.680702320 0.384669820 H5 H 0.314834390 0.973883180 0.155248410 H6 H 0.214553330 0.513942920 0.425477000 H7 H 0.196230740 0.968835470 0.220606540 H8 H 0.310730210 0.836364150 0.642459420 H9 H 0.084345540 0.809335000 0.134717270 H10 H 0.182726980 1.139077260 0.356619800 H11 H 0.297835780 0.992924830 0.765259890 H12 H 0.198271470 1.344382990 0.682492370 H13 H 0.560895680 0.890930240 0.129744380 H14 H -0.071694260 0.439378930 0.073440400 H15 H 0.616582270 0.741993140 0.277632470 H16 H -0.000850410 0.301252380 0.222669280 H17 H 0.262645830 1.184599740 0.817152100 O1 O -0.024114320 0.666232160 0.046866140 O2 O 0.166906810 1.306600840 0.477825670 O3 O 0.423498860 0.985778040 0.086733000 #END data_TH1_00542 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,-y,1/2-z 3 -x,1/2+y,1/2-z 4 1/2-x,1/2-y,+z 5 -x,-y,-z 6 1/2-x,+y,1/2+z 7 +x,1/2-y,1/2+z 8 1/2+x,1/2+y,-z _cell_length_a 16.8216 _cell_length_b 16.5773 _cell_length_c 20.331 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.557569610 0.091289060 0.724219930 C2 C 0.681064500 -0.138985450 0.535341980 C3 C 0.534453220 0.300164420 0.599125700 C4 C 0.548964490 -0.049377540 0.669249140 C5 C 0.580704770 -0.103714670 0.622804160 C6 C 0.393422060 0.388172810 0.593396410 C7 C 0.609069090 0.188379830 0.643791900 C8 C 0.530709910 0.371527480 0.554919630 C9 C 0.647069760 -0.082186860 0.584470690 C10 C 0.468524260 0.277151950 0.637400310 C11 C 0.576404280 -0.233179480 0.569549660 C12 C 0.681445130 -0.005522840 0.593099530 C13 C 0.630564770 0.111036380 0.765920530 C14 C 0.472744580 0.209378280 0.679158460 C15 C 0.680264320 0.132550450 0.653974620 C16 C 0.650544650 0.047589300 0.638404260 C17 C 0.707060850 0.128612250 0.864610460 C18 C 0.583883440 0.025213400 0.676588640 C19 C 0.634810570 0.108457080 0.833528100 C20 C 0.542430150 0.165923550 0.681970930 C21 C 0.850417690 0.172423570 0.859442700 C22 C 0.604842570 0.254547580 0.603065080 C23 C 0.767721900 0.153108330 0.758207500 C24 C 0.697253050 0.133460570 0.727786840 C25 C 0.773913170 0.151042320 0.827212870 C26 C 0.782563260 0.145860190 0.964067740 C27 C 0.454594660 0.413527530 0.555331100 C28 C 0.640060630 -0.216265630 0.531157900 C29 C 0.849012570 0.167920570 0.931025590 N1 N 0.399333410 0.322159620 0.633418040 N2 N 0.546990820 -0.179194170 0.614192450 N3 N 0.713328630 0.126641320 0.932510810 H1 H 0.506134230 0.073993630 0.753664230 H2 H 0.352232520 0.305585310 0.660848860 H3 H 0.497730140 -0.066579940 0.698586480 H4 H 0.499505630 -0.194469190 0.641671120 H5 H 0.732467590 0.009221880 0.562832560 H6 H 0.421526010 0.192128060 0.708496080 H7 H 0.731617960 0.149821790 0.624570920 H8 H 0.583564410 0.091232210 0.862842560 H9 H 0.654533810 0.273835450 0.572980470 H10 H 0.820250530 0.170624750 0.730823710 H11 H 0.665418660 0.110575620 0.959172860 H12 H 0.902888410 0.182779610 0.957409400 H13 H 0.661926140 -0.260257600 0.496286550 H14 H 0.448064030 0.465991210 0.524172860 H15 H 0.545188320 -0.290253100 0.567143200 H16 H 0.336446060 0.418593860 0.594355150 H17 H 0.780386660 0.142170430 1.017229430 O1 O 0.587537920 0.392550290 0.521147390 O2 O 0.909365470 0.192157210 0.827701880 O3 O 0.738881430 -0.121333650 0.501435860 #END data_TH1_00543 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 13.2943 _cell_length_b 17.1183 _cell_length_c 11.8887 _cell_angle_alpha 90.0 _cell_angle_beta 99.4962 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.420264440 0.775962870 0.794532290 C2 C 0.298455300 1.072281520 0.966667580 C3 C 0.558305910 0.857657980 0.512354570 C4 C 0.419285440 0.870228410 0.964742690 C5 C 0.388274670 0.942841320 1.003346670 C6 C 0.752625480 0.809297600 0.483432560 C7 C 0.419882430 0.853193180 0.620711260 C8 C 0.601151060 0.888167310 0.413105270 C9 C 0.331587620 0.995544380 0.926945240 C10 C 0.614115020 0.805492180 0.590366120 C11 C 0.384238390 1.033402320 1.157186110 C12 C 0.306181670 0.974801600 0.811201500 C13 C 0.318950660 0.741599610 0.736126620 C14 C 0.572728760 0.776921750 0.684170880 C15 C 0.315555010 0.872339500 0.651581130 C16 C 0.336386530 0.903958250 0.773370670 C17 C 0.187090400 0.645181530 0.692411090 C18 C 0.393278140 0.851563860 0.850989120 C19 C 0.282600930 0.668005070 0.753502680 C20 C 0.476729070 0.800829980 0.698417110 C21 C 0.028812190 0.673313750 0.549896680 C22 C 0.460396400 0.881015390 0.529202970 C23 C 0.168810420 0.771557150 0.598896920 C24 C 0.262016070 0.793931840 0.658443180 C25 C 0.129627520 0.696731380 0.614803370 C26 C 0.055989940 0.547760540 0.649894210 C27 C 0.703026810 0.859540690 0.405339330 C28 C 0.329638830 1.086692120 1.088246190 C29 C -0.003055860 0.594462810 0.574068330 N1 N 0.710450310 0.782613010 0.573564840 N2 N 0.413184450 0.963423160 1.117195670 N3 N 0.148340280 0.571579310 0.707879180 H1 H 0.464162250 0.735563850 0.854456120 H2 H 0.750247750 0.745281680 0.629488940 H3 H 0.463014540 0.829971910 1.024402030 H4 H 0.453755110 0.925625080 1.171711400 H5 H 0.262495330 1.016656500 0.754560340 H6 H 0.616426520 0.736680520 0.743881590 H7 H 0.271730650 0.912680340 0.591746680 H8 H 0.326348750 0.627776890 0.813191980 H9 H 0.419391950 0.921224350 0.467633500 H10 H 0.122726180 0.809862430 0.538546640 H11 H 0.189586500 0.534788440 0.763451540 H12 H -0.075771260 0.573918740 0.529518610 H13 H 0.307890480 1.141551150 1.122460920 H14 H 0.738449040 0.879600410 0.334961250 H15 H 0.408078120 1.043067410 1.247701080 H16 H 0.828328210 0.787399140 0.479072090 H17 H 0.033592520 0.489024100 0.668960980 O1 O 0.553704700 0.933704960 0.344163250 O2 O -0.022426580 0.717405420 0.481825360 O3 O 0.249016940 1.119039130 0.901382050 #END data_TH1_00544 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 18.0952 _cell_length_b 13.4938 _cell_length_c 48.5539 _cell_angle_alpha 90.0 _cell_angle_beta 150.5223 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.301364000 0.515825950 0.271748660 C2 C -0.188946760 0.308695010 0.166225900 C3 C 0.301373760 0.366016980 0.193264500 C4 C 0.050595490 0.522702900 0.217346650 C5 C -0.066622110 0.469694060 0.192130340 C6 C 0.297393790 0.471235970 0.142572950 C7 C 0.303242730 0.366374180 0.243615910 C8 C 0.301535990 0.309523760 0.167021380 C9 C -0.065957780 0.365395340 0.192677160 C10 C 0.299279010 0.470312910 0.192713550 C11 C -0.299621260 0.470227710 0.141585380 C12 C 0.053505910 0.314531890 0.218778440 C13 C 0.439644500 0.473261530 0.330995420 C14 C 0.299168110 0.523123110 0.217735560 C15 C 0.305231590 0.323061730 0.273328240 C16 C 0.168002280 0.366145180 0.243408660 C17 C 0.674162500 0.476139810 0.431489640 C18 C 0.165979100 0.470878890 0.242567820 C19 C 0.553868240 0.527081440 0.379963550 C20 C 0.301137600 0.471107210 0.242772820 C21 C 0.803961760 0.317335820 0.487045770 C22 C 0.303354280 0.314954730 0.219175270 C23 C 0.559316840 0.318934970 0.382215010 C24 C 0.441822890 0.368528720 0.331886640 C25 C 0.677696150 0.371866710 0.432962460 C26 C 0.908991500 0.480745010 0.532111240 C27 C 0.299357100 0.371028800 0.141642200 C28 C -0.305773710 0.370006710 0.140638690 C29 C 0.919233460 0.380666910 0.536459660 N1 N 0.297327710 0.520359280 0.167181390 N2 N -0.184353630 0.519545760 0.166400900 N3 N 0.790824950 0.528032040 0.481497740 H1 H 0.299738780 0.596631860 0.271084170 H2 H 0.295832930 0.594986260 0.166836980 H3 H 0.049017870 0.603191730 0.216692700 H4 H -0.184604510 0.594174780 0.166056490 H5 H 0.050715150 0.234249530 0.218479820 H6 H 0.297549230 0.603612010 0.217083690 H7 H 0.306847470 0.242377920 0.273987630 H8 H 0.552220110 0.607569680 0.379286970 H9 H 0.304946500 0.234679980 0.218892060 H10 H 0.565360220 0.238729410 0.384770340 H11 H 0.788066980 0.602639340 0.480345180 H12 H 1.014171860 0.345445510 0.577122120 H13 H -0.398491080 0.333152910 0.120665610 H14 H 0.299342180 0.334332150 0.121833840 H15 H -0.385338450 0.517000550 0.122809140 H16 H 0.295760520 0.518150750 0.123943290 H17 H 0.993504850 0.528998830 0.568341110 O1 O 0.303306380 0.218585630 0.167051550 O2 O 0.809117750 0.226450020 0.489209220 O3 O -0.190425400 0.217751350 0.166246070 #END data_TH1_00545 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,-y,1/2-z 3 -x,1/2+y,1/2-z 4 1/2-x,1/2-y,+z 5 -x,-y,-z 6 1/2-x,+y,1/2+z 7 +x,1/2-y,1/2+z 8 1/2+x,1/2+y,-z _cell_length_a 25.9491 _cell_length_b 11.1462 _cell_length_c 21.4842 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.313874510 0.023226650 0.430335960 C2 C 0.375781350 -0.458731750 0.499291270 C3 C 0.217063150 -0.056940030 0.272493380 C4 C 0.323438020 -0.140333120 0.515178170 C5 C 0.338917590 -0.258119020 0.530126320 C6 C 0.117758270 0.036467940 0.262511250 C7 C 0.296612620 -0.074349230 0.330166990 C8 C 0.185844630 -0.088322210 0.216781470 C9 C 0.359323840 -0.334350430 0.484079520 C10 C 0.197208000 0.018211540 0.319361800 C11 C 0.348918130 -0.414386450 0.606359630 C12 C 0.364093120 -0.291417660 0.422752200 C13 C 0.362629420 0.073886070 0.400377850 C14 C 0.227156920 0.047392950 0.371988060 C15 C 0.351468880 -0.115887460 0.344367270 C16 C 0.349003110 -0.176486920 0.408077060 C17 C 0.431093340 0.214873790 0.382908740 C18 C 0.328574410 -0.100850250 0.454761020 C19 C 0.386062630 0.181006840 0.415163230 C20 C 0.276212360 0.001225950 0.376895430 C21 C 0.499321140 0.175245530 0.301963720 C22 C 0.267327190 -0.102730020 0.278834280 C23 C 0.427032340 0.031544910 0.322233390 C24 C 0.383077870 -0.001651890 0.353663110 C25 C 0.451854720 0.140475370 0.336290710 C26 C 0.499311620 0.357315020 0.366174450 C27 C 0.134524400 -0.035221310 0.215809620 C28 C 0.368822610 -0.492203720 0.564329220 C29 C 0.521252540 0.289966630 0.320883540 N1 N 0.147729470 0.063134750 0.312993660 N2 N 0.334258960 -0.300628010 0.590435010 N3 N 0.455601900 0.322026270 0.396637570 H1 H 0.298112910 0.081540590 0.466373210 H2 H 0.133600370 0.116892240 0.346585070 H3 H 0.307734870 -0.082219890 0.551059390 H4 H 0.319644950 -0.245930410 0.623307550 H5 H 0.379938580 -0.352314610 0.388381690 H6 H 0.211473140 0.105474280 0.407895610 H7 H 0.367202790 -0.174116930 0.308383690 H8 H 0.370350960 0.239074980 0.451058670 H9 H 0.281488610 -0.160320010 0.241949010 H10 H 0.443976280 -0.023711310 0.286106690 H11 H 0.440679030 0.375122420 0.430010660 H12 H 0.555841470 0.320351980 0.297636210 H13 H 0.380059900 -0.581636350 0.578374150 H14 H 0.109886040 -0.054650730 0.176476430 H15 H 0.343468950 -0.437632480 0.654869210 H16 H 0.079764400 0.076717610 0.262601760 H17 H 0.515047350 0.442760720 0.380855940 O1 O 0.202460280 -0.153720380 0.175424300 O2 O 0.518012150 0.111632000 0.261153380 O3 O 0.393647620 -0.526581800 0.459799950 #END data_TH1_00546 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 11.4181 _cell_length_b 19.392 _cell_length_c 16.2249 _cell_angle_alpha 90.0 _cell_angle_beta 87.8142 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.236141370 0.691699730 0.497739420 C2 C 0.690012230 0.557309840 0.475871940 C3 C 0.336959120 0.888755630 0.595997710 C4 C 0.392580270 0.623639920 0.411316650 C5 C 0.503428190 0.591497200 0.408416670 C6 C 0.269111820 1.012050830 0.523489560 C7 C 0.335323630 0.764209520 0.597416110 C8 C 0.374862850 0.954798840 0.633172390 C9 C 0.572980900 0.591047770 0.478193360 C10 C 0.268325760 0.888050390 0.525762510 C11 C 0.652711050 0.528275990 0.332022890 C12 C 0.530383730 0.623181070 0.551101730 C13 C 0.175777190 0.656140890 0.571863410 C14 C 0.232865060 0.825119700 0.491034780 C15 C 0.362992890 0.691594570 0.627561620 C16 C 0.422219820 0.654579910 0.554044360 C17 C 0.023035360 0.595526640 0.647517440 C18 C 0.353247930 0.654657210 0.483534160 C19 C 0.066212320 0.626373780 0.573756860 C20 C 0.266404780 0.764225740 0.526879960 C21 C 0.046118240 0.562722390 0.796349030 C22 C 0.369848470 0.825680130 0.631228810 C23 C 0.202368140 0.625929890 0.714359530 C24 C 0.244648710 0.656063880 0.642424010 C25 C 0.090726900 0.595095590 0.718219780 C26 C -0.131065160 0.534840560 0.722122630 C27 C 0.335091880 1.016343920 0.590924840 C28 C 0.723905800 0.525999010 0.396855440 C29 C -0.070502200 0.532658230 0.792246530 N1 N 0.236097790 0.950205460 0.491226180 N2 N 0.545591770 0.559847370 0.336748180 N3 N -0.086804340 0.565148980 0.651502910 H1 H 0.182968330 0.691746470 0.443317210 H2 H 0.186985680 0.949579470 0.440973060 H3 H 0.339589380 0.623700190 0.357121410 H4 H 0.495680450 0.560234490 0.286893980 H5 H 0.586041620 0.621947180 0.603733570 H6 H 0.179900590 0.825141150 0.436826260 H7 H 0.416090040 0.691552540 0.681899290 H8 H 0.013267150 0.626433260 0.519538840 H9 H 0.422690020 0.827977380 0.685266350 H10 H 0.252297240 0.624745250 0.769842760 H11 H -0.135089890 0.565517610 0.600839490 H12 H -0.107921420 0.508302190 0.847136980 H13 H 0.808179530 0.500624700 0.391176500 H14 H 0.359801220 1.066060000 0.614976050 H15 H 0.676379610 0.505303010 0.272855410 H16 H 0.238754060 1.057194180 0.491288510 H17 H -0.217789580 0.512788700 0.717900110 O1 O 0.434743670 0.956495270 0.694384670 O2 O 0.103784110 0.561834950 0.858660610 O3 O 0.751980680 0.556385090 0.536042180 #END data_TH1_00547 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 11.0893 _cell_length_b 25.2022 _cell_length_c 24.1026 _cell_angle_alpha 90.0 _cell_angle_beta 26.647 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.830253380 0.888288900 0.720533860 C2 C 1.590040170 0.955382440 0.239588250 C3 C 0.678908380 1.038534450 0.862627790 C4 C 0.975028640 0.889905190 0.557796170 C5 C 1.164197510 0.906960270 0.440250230 C6 C 0.157022770 1.074875940 1.095531560 C7 C 0.977103050 0.970916620 0.704542740 C8 C 0.641680410 1.090705490 0.905712370 C9 C 1.389205040 0.937177470 0.363727630 C10 C 0.456656540 1.007925180 0.937213260 C11 C 1.311248130 0.910186810 0.284788070 C12 C 1.423096070 0.950197470 0.406134230 C13 C 1.009086930 0.859317570 0.688680830 C14 C 0.494321750 0.958504950 0.895428010 C15 C 1.244409670 0.944102760 0.580882790 C16 C 1.238667270 0.933587920 0.520833860 C17 C 1.151961790 0.788017800 0.689082630 C18 C 1.013598360 0.903261110 0.596760810 C19 C 0.966725880 0.809096480 0.726842380 C20 C 0.752180990 0.940570260 0.780364800 C21 C 1.573609210 0.795964190 0.573125930 C22 C 0.939956490 1.019141200 0.745480400 C23 C 1.414743350 0.868981140 0.576036290 C24 C 1.234155510 0.889619270 0.612805010 C25 C 1.376913830 0.817775590 0.613527880 C26 C 1.291306270 0.716123120 0.690754170 C27 C 0.361882940 1.106244310 1.028468380 C28 C 1.531783850 0.939319850 0.206711700 C29 C 1.511557540 0.742626710 0.618191910 N1 N 0.199999060 1.027114730 1.052453560 N2 N 1.131344590 0.894218880 0.398280610 N3 N 1.115241820 0.737639670 0.725844050 H1 H 0.656634460 0.864894050 0.779077080 H2 H 0.041262320 1.005146670 1.105668200 H3 H 0.802058670 0.866602890 0.616140490 H4 H 0.970190740 0.872596780 0.453191010 H5 H 1.598373120 0.973508970 0.345033630 H6 H 0.321444200 0.935188340 0.953709510 H7 H 1.417754990 0.967465880 0.522431720 H8 H 0.793758030 0.785805290 0.785162490 H9 H 1.106808610 1.043650670 0.690305840 H10 H 1.589871790 0.890874870 0.517904570 H11 H 0.954140840 0.716417450 0.779906170 H12 H 1.647078030 0.724524880 0.592015850 H13 H 1.670397000 0.951349770 0.117504830 H14 H 0.321339150 1.143831030 1.065115000 H15 H 1.264666400 0.897877640 0.261971830 H16 H -0.052075520 1.085751560 1.186876880 H17 H 1.241924890 0.676478710 0.725112710 O1 O 0.832870470 1.117987130 0.842041660 O2 O 1.770940170 0.821291190 0.507288080 O3 O 1.787483930 0.981774080 0.171520150 #END data_TH1_00548 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,+z 3 1/4-x,1/4+y,1/4+z 4 1/4+x,1/4-y,1/4+z 5 +x,1/2+y,1/2+z 6 -x,1/2-y,1/2+z 7 1/4-x,3/4+y,3/4+z 8 1/4+x,3/4-y,3/4+z 9 1/2+x,+y,1/2+z 10 1/2-x,-y,1/2+z 11 3/4-x,1/4+y,3/4+z 12 3/4+x,1/4-y,3/4+z 13 1/2+x,1/2+y,+z 14 1/2-x,1/2-y,+z 15 3/4-x,3/4+y,1/4+z 16 3/4+x,3/4-y,1/4+z _cell_length_a 43.9909 _cell_length_b 40.2771 _cell_length_c 6.9045 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.865617320 0.917914000 0.805815480 C2 C 0.950553870 1.006972910 1.183661000 C3 C 0.783134000 0.945058880 1.104311470 C4 C 0.907906300 0.962410640 0.778774070 C5 C 0.928244800 0.983735170 0.875920790 C6 C 0.730212390 0.960881730 0.902364960 C7 C 0.835889560 0.928456120 1.099946690 C8 C 0.755529440 0.954186120 1.216632990 C9 C 0.929200310 0.984589140 1.079619410 C10 C 0.782745310 0.944359440 0.900517580 C11 C 0.967575380 1.025140050 0.862231990 C12 C 0.909542420 0.963834570 1.185424700 C13 C 0.873615210 0.884261720 0.894241350 C14 C 0.809054400 0.935663360 0.795484650 C15 C 0.866933740 0.919024350 1.182433500 C16 C 0.889676350 0.943007060 1.090855420 C17 C 0.886733930 0.826390250 0.897605210 C18 C 0.888948350 0.942389740 0.886233450 C19 C 0.879706270 0.855513490 0.793506950 C20 C 0.835191900 0.927848330 0.895320480 C21 C 0.894909930 0.796077610 1.212723500 C22 C 0.810189450 0.936948080 1.202219670 C23 C 0.881199670 0.856398430 1.200227100 C24 C 0.874334760 0.884846000 1.098868710 C25 C 0.887527480 0.826635130 1.101386610 C26 C 0.899853200 0.768425740 0.897608790 C27 C 0.729054020 0.962034570 1.098276100 C28 C 0.969641020 1.027167210 1.057598020 C29 C 0.900997830 0.766971390 1.093454380 N1 N 0.756086730 0.952354550 0.804566820 N2 N 0.947612320 1.004193870 0.772185740 N3 N 0.892968060 0.797062580 0.800729320 H1 H 0.865064570 0.917449730 0.647938810 H2 H 0.755859920 0.951837420 0.658742490 H3 H 0.907347680 0.961941190 0.621519150 H4 H 0.946888760 1.003543540 0.626445310 H5 H 0.910831950 0.965079810 1.342039610 H6 H 0.808514480 0.935197660 0.638226550 H7 H 0.867484050 0.919489990 1.340071480 H8 H 0.879151800 0.855058980 0.636249940 H9 H 0.809745090 0.937718920 1.359128250 H10 H 0.881993670 0.855767440 1.357100800 H11 H 0.892387040 0.796944130 0.654915160 H12 H 0.906510590 0.743935030 1.165879820 H13 H 0.985668270 1.043989830 1.124529540 H14 H 0.708236450 0.968875660 1.171437370 H15 H 0.981566070 1.039938770 0.766246930 H16 H 0.710780710 0.966627850 0.812031760 H17 H 0.904306830 0.747066350 0.806607050 O1 O 0.755412360 0.954948610 1.394355790 O2 O 0.895707370 0.795782240 1.390422350 O3 O 0.951723620 1.008086600 1.361165840 #END data_TH1_00549 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 31.0737 _cell_length_b 10.7954 _cell_length_c 15.9409 _cell_angle_alpha 90.0 _cell_angle_beta 93.5249 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.144603690 1.113401700 0.940772920 C2 C 0.214345900 1.366866130 0.658472830 C3 C 0.114055990 0.759980300 0.825688250 C4 C 0.206100070 1.241552990 0.880697090 C5 C 0.221974230 1.302182500 0.810599650 C6 C 0.141440110 0.538462620 0.901324180 C7 C 0.111321460 0.983538510 0.828421470 C8 C 0.102341040 0.641542700 0.782462460 C9 C 0.197937850 1.303226130 0.732829750 C10 C 0.138419010 0.761043830 0.903096200 C11 C 0.277773320 1.421238700 0.750403760 C12 C 0.157747130 1.242811490 0.725887210 C13 C 0.100436070 1.174049420 0.946079370 C14 C 0.149337650 0.873901090 0.943533610 C15 C 0.099549200 1.113965080 0.797725480 C16 C 0.142203780 1.183585720 0.794234020 C17 C 0.042700360 1.277276520 1.011187760 C18 C 0.166664340 1.183241530 0.871975700 C19 C 0.084305160 1.224638960 1.016971880 C20 C 0.135800700 0.983305940 0.906141940 C21 C -0.025942800 1.333462410 0.927331310 C22 C 0.100693220 0.873299220 0.789046810 C23 C 0.035338550 1.225810050 0.862851100 C24 C 0.075937840 1.174389350 0.868379410 C25 C 0.017969800 1.278218680 0.934195280 C26 C -0.014717460 1.380620970 1.077670220 C27 C 0.118112760 0.530950860 0.826880610 C28 C 0.256299350 1.425715980 0.673908400 C29 C -0.040158800 1.384537240 1.005614200 N1 N 0.151524750 0.649379190 0.939000670 N2 N 0.261519800 1.361690340 0.817236270 N3 N 0.025521500 1.328908750 1.081293920 H1 H 0.163491350 1.113160840 1.000736680 H2 H 0.168953960 0.650357970 0.994391470 H3 H 0.224903810 1.241287490 0.940436260 H4 H 0.278665020 1.360820580 0.872941380 H5 H 0.140034710 1.245287680 0.665166130 H6 H 0.168150740 0.873706260 1.003262520 H7 H 0.080691850 1.114197400 0.737850420 H8 H 0.103125960 1.224376530 1.076691970 H9 H 0.081979570 0.869331300 0.729434170 H10 H 0.015488230 1.227987060 0.804522040 H11 H 0.043273390 1.328131990 1.136320300 H12 H -0.071854130 1.426087290 1.004773470 H13 H 0.270017890 1.473570790 0.622254920 H14 H 0.110661530 0.441782400 0.798662420 H15 H 0.308964110 1.464412940 0.763065180 H16 H 0.153429290 0.457339900 0.935241580 H17 H -0.024723520 1.418080550 1.136426220 O1 O 0.081132520 0.638675020 0.714936650 O2 O -0.048014740 1.335152850 0.860780550 O3 O 0.193879520 1.368781820 0.590125490 #END data_TH1_00550 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 +z,+x,+y 3 +y,+z,+x 4 -x,-y,-z 5 -z,-x,-y 6 -y,-z,-x _cell_length_a 31.8183 _cell_length_b 31.8183 _cell_length_c 31.8183 _cell_angle_alpha 119.4805 _cell_angle_beta 119.4805 _cell_angle_gamma 119.4805 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.513719070 0.438328160 0.851307490 C2 C 0.237835110 -0.010190930 0.425363370 C3 C 0.174053700 0.113673640 0.638520900 C4 C 0.591538350 0.429725590 0.853795140 C5 C 0.518808380 0.315666720 0.745150940 C6 C 0.348656080 0.299584700 0.893739910 C7 C 0.205192530 0.134411660 0.588882810 C8 C 0.047979590 -0.007419530 0.554935370 C9 C 0.316243290 0.111599510 0.541471630 C10 C 0.377170580 0.317731270 0.841823380 C11 C 0.579737020 0.296204650 0.736045470 C12 C 0.186827110 0.022563700 0.447341660 C13 C 0.413585740 0.378768070 0.744836700 C14 C 0.495312750 0.431124880 0.919475950 C15 C 0.138658790 0.061403370 0.474987430 C16 C 0.257547770 0.133651350 0.553142880 C17 C 0.389618990 0.424790720 0.710572470 C18 C 0.461307760 0.338451260 0.757610150 C19 C 0.503769780 0.503861550 0.830300740 C20 C 0.408981830 0.339209170 0.793329510 C21 C 0.064676100 0.136073750 0.379023440 C22 C 0.090112220 0.023973440 0.513354530 C23 C 0.098620370 0.097078180 0.423734060 C24 C 0.209797960 0.173990260 0.540361100 C25 C 0.186554140 0.221147070 0.506761660 C26 C 0.368964680 0.474247040 0.679627500 C27 C 0.152617350 0.102945770 0.699868460 C28 C 0.386837730 0.099518500 0.540032600 C29 C 0.173205430 0.279975550 0.482852070 N1 N 0.459361310 0.405592420 0.964635080 N2 N 0.645811150 0.402871770 0.837388170 N3 N 0.475747230 0.546526480 0.791869500 H1 H 0.670942750 0.596332410 1.009060520 H2 H 0.604727010 0.551621850 1.110055150 H3 H 0.748133920 0.587113110 1.010931990 H4 H 0.790693970 0.548907280 0.983138740 H5 H 0.031752560 -0.134805820 0.290422070 H6 H 0.651925870 0.588513250 1.076599980 H7 H -0.018327180 -0.096363800 0.317475080 H8 H 0.660377760 0.661238740 0.987440750 H9 H -0.066653400 -0.133367640 0.357584750 H10 H -0.057995250 -0.058990330 0.266402450 H11 H 0.621068660 0.692193640 0.937735330 H12 H 0.092794680 0.227329640 0.398075580 H13 H 0.339153560 0.019229750 0.464017410 H14 H 0.069059830 0.023187480 0.648329110 H15 H 0.692533730 0.380200250 0.823666980 H16 H 0.428911780 0.384059240 1.003563520 H17 H 0.452074730 0.583319410 0.759300580 O1 O -0.129379710 -0.185521550 0.378110750 O2 O -0.112585710 -0.041071190 0.201036250 O3 O 0.061730410 -0.188313270 0.247685140 #END data_TH1_00551 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,-z _cell_length_a 23.6451 _cell_length_b 10.3448 _cell_length_c 13.1111 _cell_angle_alpha 90.0 _cell_angle_beta 53.5918 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.381131000 0.445171600 0.428023640 C2 C 0.444363060 0.991941970 0.393843300 C3 C 0.305546190 0.432476280 0.198898490 C4 C 0.469209930 0.626389240 0.381000110 C5 C 0.482602070 0.760145190 0.373733990 C6 C 0.357899120 0.254004460 0.002863390 C7 C 0.306079550 0.521359160 0.368679450 C8 C 0.277055140 0.433590180 0.123789380 C9 C 0.430845850 0.850652270 0.401175630 C10 C 0.357790110 0.343594580 0.172238380 C11 C 0.561546010 0.933594200 0.331507070 C12 C 0.365373990 0.805844730 0.436046210 C13 C 0.313980920 0.431848650 0.562879070 C14 C 0.384419470 0.343395160 0.244090680 C15 C 0.284584030 0.610469170 0.479205450 C16 C 0.352211230 0.675335440 0.443182350 C17 C 0.237191640 0.344308320 0.772956280 C18 C 0.404641280 0.585467450 0.415389510 C19 C 0.302483240 0.343881940 0.652228040 C20 C 0.358537240 0.431581080 0.340924640 C21 C 0.115428420 0.434566610 0.928923560 C22 C 0.280148720 0.521408520 0.298454010 C23 C 0.197807650 0.521909640 0.708639830 C24 C 0.261499240 0.521630290 0.590756430 C25 C 0.184485160 0.433202120 0.801940310 C26 C 0.161151870 0.255149770 0.982863220 C27 C 0.307691340 0.336809750 0.023549760 C28 C 0.514106450 1.025633290 0.356652470 C29 C 0.108281200 0.337981750 1.016836380 N1 N 0.382683080 0.256194960 0.074204510 N2 N 0.546988970 0.804528460 0.339414810 N3 N 0.223927970 0.257116470 0.864959790 H1 H 0.421604390 0.375879830 0.406562670 H2 H 0.420064820 0.192683020 0.055295140 H3 H 0.509510540 0.557336760 0.359627390 H4 H 0.583946320 0.739596870 0.319813730 H5 H 0.326650440 0.877970070 0.456561560 H6 H 0.424734270 0.274393440 0.222747910 H7 H 0.244174090 0.679656670 0.500623910 H8 H 0.342807230 0.274869320 0.630817840 H9 H 0.239930350 0.588559350 0.316584350 H10 H 0.156157450 0.589075190 0.733914440 H11 H 0.261715970 0.193595660 0.844014160 H12 H 0.059214030 0.334000470 1.110867640 H13 H 0.527206940 1.126989750 0.349549150 H14 H 0.289170740 0.332662010 -0.034545720 H15 H 0.613600880 0.956761730 0.303765920 H16 H 0.381272380 0.181471860 -0.071138660 H17 H 0.156811940 0.182762680 1.046869020 O1 O 0.231512680 0.510335680 0.145538020 O2 O 0.068796230 0.511276820 0.956018840 O3 O 0.399928750 1.072377510 0.417364760 #END data_TH1_00552 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,-z _cell_length_a 10.6823 _cell_length_b 13.6965 _cell_length_c 10.4984 _cell_angle_alpha 90.0 _cell_angle_beta 119.5153 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.207559730 0.403310660 0.738674140 C2 C 0.230999610 0.610726940 0.269278880 C3 C -0.143794600 0.556448680 0.741800240 C4 C 0.212867780 0.398331690 0.494772020 C5 C 0.218666450 0.451354710 0.382673110 C6 C -0.375130260 0.456427890 0.733128240 C7 C 0.083717930 0.552510620 0.744849000 C8 C -0.261172060 0.613958720 0.743215890 C9 C 0.224840170 0.554028700 0.386860370 C10 C -0.148541210 0.453765780 0.736230800 C11 C 0.223852570 0.452495050 0.156252160 C12 C 0.225139470 0.603248760 0.504668930 C13 C 0.339514210 0.442144680 0.875210150 C14 C -0.036625610 0.399970330 0.734959040 C15 C 0.218894100 0.593053430 0.748977940 C16 C 0.219479140 0.551619140 0.614171020 C17 C 0.560234630 0.434083990 1.104228080 C18 C 0.213321040 0.448526460 0.608648690 C19 C 0.444928340 0.386598780 0.984980640 C20 C 0.077632370 0.449418100 0.739247450 C21 C 0.688798170 0.587577260 1.236412850 C22 C -0.025607540 0.604894930 0.746088800 C23 C 0.458368150 0.591454290 0.997349750 C24 C 0.345744900 0.545234160 0.880883690 C25 C 0.567726280 0.536690500 1.111210130 C26 C 0.781148900 0.424316210 1.333491250 C27 C -0.377172470 0.555189300 0.738395300 C28 C 0.229941380 0.551203310 0.153677160 C29 C 0.794787030 0.522642160 1.346885020 N1 N -0.264990370 0.406293060 0.732014320 N2 N 0.218352820 0.403118850 0.266581830 N3 N 0.668002680 0.380382370 1.216446250 H1 H 0.202801690 0.323771470 0.734350960 H2 H -0.268163920 0.332816710 0.728034390 H3 H 0.208122920 0.319104360 0.490505850 H4 H 0.213921890 0.329650910 0.263803800 H5 H 0.229950820 0.682304330 0.504683280 H6 H -0.041319290 0.320742460 0.730653030 H7 H 0.223633230 0.672472680 0.753287820 H8 H 0.440151690 0.307373080 0.980645780 H9 H -0.025156340 0.683978610 0.750338480 H10 H 0.467250640 0.670304000 1.005968910 H11 H 0.662424580 0.306972660 1.211226260 H12 H 0.885567820 0.555211920 1.440828470 H13 H 0.234191500 0.588147720 0.064836050 H14 H -0.465878520 0.592743010 0.739129800 H15 H 0.222989510 0.407061620 0.071373320 H16 H -0.460320220 0.411547860 0.729497140 H17 H 0.858786190 0.374914100 1.414424080 O1 O -0.259027950 0.703522160 0.748006600 O2 O 0.697237850 0.676964890 1.244526430 O3 O 0.236382380 0.700269340 0.270930070 #END data_TH1_00553 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 10.1257 _cell_length_b 13.4419 _cell_length_c 20.6813 _cell_angle_alpha 90.0 _cell_angle_beta 58.5945 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.615943760 0.823271860 0.923885830 C2 C 0.642335800 0.404246050 0.851266280 C3 C 0.843624890 0.947648880 0.698700990 C4 C 0.475152650 0.654579300 0.945679260 C5 C 0.486236590 0.552998280 0.926490030 C6 C 0.711884610 1.103094170 0.662107540 C7 C 0.829717580 0.832228800 0.791572210 C8 C 0.928610150 0.986895890 0.619939820 C9 C 0.629227690 0.511271680 0.871960730 C10 C 0.699799970 0.987680370 0.753901340 C11 C 0.363436680 0.393938800 0.943642240 C12 C 0.761381240 0.572387520 0.836722760 C13 C 0.738218340 0.832543230 0.945690400 C14 C 0.620237930 0.949894820 0.828418590 C15 C 0.881603010 0.747966110 0.822907150 C16 C 0.750780570 0.671546730 0.855377890 C17 C 0.842840400 0.877914200 1.022446130 C18 C 0.606481950 0.712514730 0.910237300 C19 C 0.717421760 0.875316400 1.010872140 C20 C 0.685372520 0.873104220 0.846466020 C21 C 1.120308290 0.839757620 0.979872750 C22 C 0.907208800 0.869205060 0.718871490 C23 C 1.004868970 0.794239940 0.902244870 C24 C 0.882592200 0.791642620 0.890851270 C25 C 0.987212140 0.837448960 0.968286810 C26 C 0.945244410 0.924040470 1.100205120 C27 C 0.850463040 1.067988880 0.606381320 C28 C 0.497279260 0.349199180 0.891738410 C29 C 1.086979330 0.886496830 1.050421000 N1 N 0.637514520 1.064871670 0.733882600 N2 N 0.356376480 0.492675600 0.961059560 N3 N 0.825812690 0.920396980 1.087380050 H1 H 0.504578950 0.854840480 0.966213150 H2 H 0.534591350 1.093403790 0.773470780 H3 H 0.364246680 0.686054600 0.987835660 H4 H 0.254180000 0.522690080 1.000057290 H5 H 0.869717370 0.538019360 0.794982810 H6 H 0.509307100 0.981316120 0.870598500 H7 H 0.992796700 0.716446570 0.780639440 H8 H 0.606481790 0.906760390 1.053019710 H9 H 1.018100470 0.840024100 0.675079940 H10 H 1.117457980 0.763747620 0.861648290 H11 H 0.722408650 0.949307320 1.126056690 H12 H 1.179142790 0.890523840 1.062188570 H13 H 0.499107410 0.270920890 0.879196760 H14 H 0.906392950 1.099799410 0.550145380 H15 H 0.254560860 0.354263340 0.974278860 H16 H 0.652082290 1.163278980 0.653106590 H17 H 0.918315060 0.959025320 1.152895720 O1 O 1.054111440 0.952977830 0.570999330 O2 O 1.247108480 0.804902290 0.933314340 O3 O 0.765942200 0.366479500 0.803849320 #END data_TH1_00554 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,1/2+y,1/2-z 4 1/2-x,-y,1/2+z _cell_length_a 17.8331 _cell_length_b 10.2742 _cell_length_c 13.6071 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.752655100 0.710342150 0.546697020 C2 C 0.753126980 0.199744630 0.364989210 C3 C 0.566952670 0.885223190 0.392302170 C4 C 0.752834440 0.459480350 0.565377850 C5 C 0.752943110 0.337100850 0.518483770 C6 C 0.450753820 1.008679260 0.492729920 C7 C 0.684322760 0.768026930 0.396469610 C8 C 0.504723210 0.943415720 0.334331430 C9 C 0.753006560 0.328254130 0.415262050 C10 C 0.567609400 0.891905400 0.495612780 C11 C 0.753065230 0.103529700 0.530045510 C12 C 0.752952500 0.443419630 0.359281160 C13 C 0.820958050 0.775750910 0.500309230 C14 C 0.626912040 0.836400680 0.549839850 C15 C 0.752762360 0.696647260 0.355798030 C16 C 0.752843340 0.562946200 0.404923320 C17 C 0.937465490 0.892803090 0.495929200 C18 C 0.752786000 0.570464380 0.508639950 C19 C 0.878198300 0.837008690 0.550054350 C20 C 0.684301920 0.775425900 0.500190640 C21 C 1.000440020 0.944589800 0.334759150 C22 C 0.626397690 0.822260400 0.343664340 C23 C 0.878947540 0.822853310 0.343882770 C24 C 0.821054570 0.768348610 0.396587460 C25 C 0.938241070 0.886111500 0.392620680 C26 C 1.054128120 1.010165900 0.493248200 C27 C 0.446716950 1.005665710 0.393358530 C28 C 0.753132030 0.088217670 0.431181060 C29 C 1.058273490 1.007157410 0.393884680 N1 N 0.509030550 0.953926490 0.543272950 N2 N 0.752978540 0.223598440 0.573381010 N3 N 0.995888820 0.955129610 0.543690970 H1 H 0.752606630 0.716082590 0.626721110 H2 H 0.509615410 0.958595250 0.617198530 H3 H 0.752783780 0.465241990 0.645085920 H4 H 0.752928670 0.230158030 0.647228630 H5 H 0.752995490 0.433306800 0.279983940 H6 H 0.626887310 0.842094650 0.629550780 H7 H 0.752804640 0.690914810 0.275894980 H8 H 0.878130440 0.842717060 0.629764570 H9 H 0.624240490 0.818773230 0.264093980 H10 H 0.881189890 0.819368560 0.264316470 H11 H 0.995219040 0.959803870 0.617615160 H12 H 1.105083670 1.051606750 0.356099110 H13 H 0.753196630 -0.008101250 0.399109400 H14 H 0.399866440 1.049868220 0.355494070 H15 H 0.753077870 0.021854070 0.580380300 H16 H 0.408206380 1.054467450 0.537809690 H17 H 1.096548110 1.056184670 0.538399940 O1 O 0.503121300 0.938577640 0.244220850 O2 O 1.002123920 0.939815000 0.244649330 O3 O 0.753159400 0.189991660 0.275081300 #END data_TH1_00555 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -y,+x,1/2+z 3 -x,-y,+z 4 +y,-x,1/2+z _cell_length_a 20.9255 _cell_length_b 20.9255 _cell_length_c 6.9178 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.249941130 0.281155620 0.233458820 C2 C 0.148481640 0.059098680 0.630254850 C3 C 0.431661060 0.298514450 0.523198220 C4 C 0.198622650 0.168670150 0.216356890 C5 C 0.174355160 0.115550490 0.318026150 C6 C 0.545457310 0.309490250 0.316371170 C7 C 0.316762690 0.287482500 0.524084630 C8 C 0.492559860 0.304342610 0.632565140 C9 C 0.173955160 0.114844760 0.521470170 C10 C 0.431061790 0.298505380 0.319748160 C11 C 0.126690250 0.010984190 0.313557530 C12 C 0.198156030 0.167973490 0.622436290 C13 C 0.210879010 0.335892260 0.319420760 C14 C 0.373031500 0.292961140 0.217526860 C15 C 0.249750370 0.281036910 0.609501410 C16 C 0.221862370 0.219858690 0.523448960 C17 C 0.144315320 0.429373610 0.318802630 C18 C 0.221981050 0.219958180 0.319136580 C19 C 0.178210880 0.381874320 0.216885530 C20 C 0.316828800 0.287541510 0.319772900 C21 C 0.108228620 0.479731720 0.631292960 C22 C 0.373446380 0.292900980 0.623611530 C23 C 0.177642400 0.382253050 0.622962780 C24 C 0.210753540 0.335858480 0.523734160 C25 C 0.143801510 0.429883700 0.522248300 C26 C 0.077670510 0.522995330 0.314822780 C27 C 0.549368290 0.309821390 0.511799410 C28 C 0.124914370 0.007258080 0.508947710 C29 C 0.075234860 0.526214990 0.510229580 N1 N 0.488427080 0.304034630 0.221328200 N2 N 0.150521480 0.063191280 0.219058680 N3 N 0.110974070 0.476311910 0.220078880 H1 H 0.250023740 0.281203950 0.075823330 H2 H 0.487886200 0.304018350 0.075754930 H3 H 0.198715700 0.168737050 0.059340500 H4 H 0.150857880 0.063797440 0.073491330 H5 H 0.197180040 0.165949030 0.778985530 H6 H 0.373090640 0.293006890 0.060510090 H7 H 0.249672490 0.280986170 0.766898540 H8 H 0.178306410 0.381911290 0.059869050 H9 H 0.375525860 0.293066050 0.780181330 H10 H 0.176309260 0.383971150 0.779521410 H11 H 0.111407660 0.475855510 0.074508800 H12 H 0.048471670 0.563746360 0.580946250 H13 H 0.105763170 -0.034708080 0.579466760 H14 H 0.595215510 0.314203530 0.582754650 H15 H 0.109398030 -0.027035620 0.221066250 H16 H 0.587127150 0.313510410 0.224276500 H17 H 0.053470740 0.557090850 0.222510430 O1 O 0.494081910 0.304429490 0.809943670 O2 O 0.107214470 0.481005980 0.808662810 O3 O 0.147735400 0.057562150 0.807618020 #END data_TH1_00556 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,1/2+z 3 1/2-x,+y,1/2+z 4 1/2+x,-y,+z _cell_length_a 12.1201 _cell_length_b 11.5985 _cell_length_c 22.408 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.370844450 0.823778570 0.398147030 C2 C 0.474617350 1.284697840 0.481306450 C3 C 0.696877810 0.707522280 0.349753140 C4 C 0.355496240 0.980221880 0.480199780 C5 C 0.382429670 1.092859020 0.498857890 C6 C 0.779902700 0.497626910 0.390434780 C7 C 0.548171720 0.846033310 0.346700500 C8 C 0.809959930 0.672880490 0.331281650 C9 C 0.445709170 1.165747770 0.462108690 C10 C 0.632625970 0.636412990 0.386939810 C11 C 0.371781190 1.242275870 0.573045980 C12 C 0.481876520 1.124673500 0.406348610 C13 C 0.316265420 0.846306160 0.337812650 C14 C 0.525487290 0.670117860 0.404169250 C15 C 0.487925090 0.956783720 0.329389220 C16 C 0.455672310 1.014763460 0.388065930 C17 C 0.177275070 0.832597070 0.261769520 C18 C 0.392061630 0.942449260 0.425398970 C19 C 0.216114720 0.803410100 0.319126900 C20 C 0.484511700 0.773815760 0.384058510 C21 C 0.199652090 0.935842500 0.163526430 C22 C 0.652722160 0.812994130 0.329927730 C23 C 0.341791910 0.946966980 0.244464260 C24 C 0.379832730 0.918566730 0.300429780 C25 C 0.239762820 0.904474170 0.224102290 C26 C 0.037053250 0.817660630 0.186229160 C27 C 0.845944760 0.561918690 0.354796600 C28 C 0.432282870 1.316683340 0.539890290 C29 C 0.093020980 0.886301920 0.147826640 N1 N 0.676303290 0.532668620 0.406381020 N2 N 0.346975860 1.133509040 0.553713820 N3 N 0.076903720 0.790899200 0.241607880 H1 H 0.321769040 0.768021770 0.426971340 H2 H 0.630183770 0.481922160 0.432985420 H3 H 0.306618200 0.924654520 0.508897950 H4 H 0.301712860 1.081205340 0.579937820 H5 H 0.530448220 1.182892330 0.379110400 H6 H 0.476574570 0.614607900 0.432879980 H7 H 0.536933820 1.012453430 0.300610790 H8 H 0.167255720 0.747867970 0.347847630 H9 H 0.704265650 0.865768940 0.301348530 H10 H 0.387918550 1.002080800 0.214398690 H11 H 0.032329180 0.739481710 0.268634210 H12 H 0.059297670 0.905880190 0.104303850 H13 H 0.450532040 1.402188160 0.556427000 H14 H 0.927531440 0.531828460 0.342977690 H15 H 0.339623060 1.264499230 0.616655650 H16 H 0.805202360 0.414994560 0.408324980 H17 H -0.042254510 0.780081980 0.175356310 O1 O 0.867283160 0.733690970 0.298898170 O2 O 0.252932020 0.998360080 0.130013620 O3 O 0.529733320 1.349547860 0.449916990 #END data_TH1_00557 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 19.3105 _cell_length_b 12.6198 _cell_length_c 30.7755 _cell_angle_alpha 90.0 _cell_angle_beta 133.9154 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.339912170 0.519739560 0.652432090 C2 C 0.161740190 0.816056310 0.694312440 C3 C 0.196345630 0.609134240 0.471236550 C4 C 0.357928640 0.662975260 0.719988710 C5 C 0.311956600 0.734074920 0.728569560 C6 C 0.299175470 0.652646540 0.440322860 C7 C 0.195742650 0.558532670 0.546664860 C8 C 0.142141840 0.639464710 0.407901050 C9 C 0.211022090 0.741378670 0.685747660 C10 C 0.297336940 0.602347310 0.514890830 C11 C 0.323031370 0.867612740 0.788913420 C12 C 0.156400560 0.676647820 0.634106100 C13 C 0.291963670 0.414772330 0.643463440 C14 C 0.347996810 0.573494160 0.574816270 C15 C 0.153246120 0.531728590 0.572602170 C16 C 0.201145800 0.607212210 0.625654990 C17 C 0.283262540 0.230920230 0.659410450 C18 C 0.302562690 0.600653020 0.669009090 C19 C 0.338433960 0.321141630 0.673005510 C20 C 0.297162310 0.552005140 0.590063340 C21 C 0.123281500 0.141658910 0.601608680 C22 C 0.146418120 0.586701590 0.488197760 C23 C 0.136809950 0.333090470 0.586886270 C24 C 0.190540340 0.421225920 0.600095010 C25 C 0.182217550 0.236276140 0.616319270 C26 C 0.276216900 0.046696600 0.676084390 C27 C 0.202170660 0.660632190 0.396194160 C28 C 0.226350760 0.878523130 0.749519540 C29 C 0.178901540 0.046473760 0.635156730 N1 N 0.346273950 0.624472990 0.498065400 N2 N 0.365520970 0.797895020 0.779338560 N3 N 0.327748680 0.135534420 0.688298720 H1 H 0.418161950 0.514717550 0.685895190 H2 H 0.418535350 0.619565900 0.529374550 H3 H 0.435869550 0.657950310 0.753308340 H4 H 0.437732640 0.792542090 0.809918250 H5 H 0.078857450 0.684166050 0.601991820 H6 H 0.425939440 0.568481950 0.608163320 H7 H 0.075114910 0.536749540 0.539187450 H8 H 0.416377610 0.316164430 0.706331980 H9 H 0.068699910 0.592633540 0.453536760 H10 H 0.058924620 0.334608910 0.553946480 H11 H 0.400057530 0.131882420 0.719115450 H12 H 0.140179490 -0.025113960 0.626489660 H13 H 0.194897950 0.934395640 0.758370560 H14 H 0.167013910 0.683114180 0.350934730 H15 H 0.372166370 0.913309350 0.830156990 H16 H 0.344950410 0.668059780 0.432482120 H17 H 0.318757810 -0.023232410 0.701438210 O1 O 0.054095200 0.645848700 0.369187860 O2 O 0.035107850 0.144711470 0.564165430 O3 O 0.073823410 0.823614750 0.657489290 #END data_TH1_00558 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 -x,-y,-z 4 +x,-y,1/2+z _cell_length_a 15.752 _cell_length_b 14.4021 _cell_length_c 20.0938 _cell_angle_alpha 90.0 _cell_angle_beta 138.0079 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.344073740 0.657346300 0.595503180 C2 C 0.447201410 0.633461340 0.372599490 C3 C 0.041830200 0.456535060 0.435089040 C4 C 0.506245010 0.636363470 0.594321480 C5 C 0.527508760 0.630917670 0.537541290 C6 C 0.048255480 0.315217570 0.533564690 C7 C 0.140157560 0.590879880 0.442199510 C8 C -0.065656810 0.389740680 0.375046460 C9 C 0.425934890 0.639084610 0.433256620 C10 C 0.144895770 0.449074060 0.539365940 C11 C 0.672468120 0.611822170 0.530584170 C12 C 0.302523800 0.652784670 0.386229020 C13 C 0.274798560 0.750126310 0.561279090 C14 C 0.246304640 0.512809600 0.595559880 C15 C 0.154701840 0.672646370 0.402849310 C16 C 0.281591090 0.658113310 0.441525940 C17 C 0.230722380 0.902455470 0.578348230 C18 C 0.384434040 0.649807900 0.546202270 C19 C 0.304617240 0.820844240 0.622044460 C20 C 0.243081420 0.582609510 0.546874580 C21 C 0.049396620 0.997403590 0.427295600 C22 C 0.041261510 0.528612510 0.387475060 C23 C 0.099880630 0.838194410 0.414094220 C24 C 0.171893450 0.758489220 0.456610900 C25 C 0.127997410 0.911671160 0.474222130 C26 C 0.188260500 1.054854630 0.597163320 C27 C -0.053615820 0.318487210 0.433179990 C28 C 0.579077150 0.619117080 0.430158480 C29 C 0.088297230 1.068153070 0.497640700 N1 N 0.145192140 0.378067840 0.586014280 N2 N 0.648849240 0.617416980 0.583611700 N3 N 0.258158950 0.974875830 0.637331660 H1 H 0.423457080 0.650928240 0.676262500 H2 H 0.219033340 0.372861050 0.660634340 H3 H 0.585289320 0.629971270 0.674765110 H4 H 0.721385680 0.611586670 0.658237640 H5 H 0.226379520 0.658792320 0.305850900 H6 H 0.325396500 0.506443650 0.676003730 H7 H 0.075437560 0.679047180 0.322211450 H8 H 0.383690130 0.814426600 0.702484240 H9 H -0.039449000 0.532464620 0.307120080 H10 H 0.020196030 0.847438960 0.334202590 H11 H 0.331703800 0.968131740 0.711819830 H12 H 0.034843390 1.132218590 0.468140040 H13 H 0.600803810 0.614393870 0.390320920 H14 H -0.128791640 0.267738820 0.393807320 H15 H 0.770969250 0.601170030 0.574604300 H16 H 0.058857000 0.262811640 0.578005560 H17 H 0.218564440 1.106606440 0.650560820 O1 O -0.156356840 0.395064410 0.284064400 O2 O -0.040574530 1.006759680 0.336662210 O3 O 0.359889200 0.640386800 0.281600560 #END data_TH1_00559 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,1/2+z 3 1/2-x,+y,1/2+z 4 1/2+x,-y,+z _cell_length_a 10.6396 _cell_length_b 18.2075 _cell_length_c 13.7999 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.030099430 0.250008140 0.645359520 C2 C 0.256573690 0.492813760 0.853918230 C3 C -0.338258380 0.249967680 0.775976000 C4 C 0.152064940 0.373080000 0.641816050 C5 C 0.206006110 0.431161350 0.695085160 C6 C -0.555789500 0.249941870 0.663398360 C7 C -0.111581330 0.250000690 0.785544400 C8 C -0.462121980 0.249937970 0.825890280 C9 C 0.200024250 0.431861980 0.796969280 C10 C -0.330188830 0.249975320 0.674173650 C11 C 0.318918140 0.545569630 0.697509620 C12 C 0.139343020 0.373700280 0.845147020 C13 C 0.093313980 0.183080690 0.690982680 C14 C -0.212228910 0.249992270 0.627608680 C15 C 0.017748170 0.250006730 0.833626940 C16 C 0.086639100 0.316968890 0.793275430 C17 C 0.205981900 0.068841270 0.695084240 C18 C 0.093313900 0.316931270 0.690984000 C19 C 0.152055100 0.126927750 0.641816260 C20 C -0.104796220 0.250003630 0.683257800 C21 C 0.256520010 0.007178990 0.853914820 C22 C -0.226793580 0.249980930 0.830867440 C23 C 0.139331170 0.126306570 0.845144720 C24 C 0.086640150 0.183042400 0.793274580 C25 C 0.199994940 0.068138480 0.796967480 C26 C 0.318896120 -0.045566610 0.697508020 C27 C -0.570122280 0.249931060 0.760921860 C28 C 0.316464530 0.549577500 0.795496460 C29 C 0.316432040 -0.049577330 0.795494150 N1 N -0.440044720 0.249964760 0.620347590 N2 N 0.265757680 0.488482300 0.647872370 N3 N 0.265730930 0.011519400 0.647870380 H1 H 0.035272140 0.250010660 0.566438390 H2 H -0.434049820 0.249969160 0.547514520 H3 H 0.157192810 0.373062220 0.563203860 H4 H 0.269920700 0.487870700 0.574967880 H5 H 0.136323670 0.375861010 0.923611860 H6 H -0.207030800 0.249994980 0.548999160 H7 H 0.012574730 0.250007550 0.912428400 H8 H 0.157183690 0.126944470 0.563204100 H9 H -0.236197300 0.249971480 0.909083300 H10 H 0.136309320 0.124146490 0.923609530 H11 H 0.269902890 0.012134080 0.574966190 H12 H 0.359337060 -0.095468970 0.832669770 H13 H 0.359371220 0.595468870 0.832671660 H14 H -0.662985300 0.249918570 0.792802120 H15 H 0.362977170 0.587200280 0.652899240 H16 H -0.634890600 0.249936300 0.613985280 H17 H 0.362958350 -0.087196200 0.652898050 O1 O -0.471126560 0.249950480 0.914567740 O2 O 0.252252160 0.005555200 0.942776800 O3 O 0.252308280 0.494435010 0.942780450 #END data_TH1_00560 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,+y,1/2-z 4 1/2-x,1/2-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,-y,1/2+z 8 1/2+x,1/2+y,1/2-z _cell_length_a 17.9639 _cell_length_b 11.3529 _cell_length_c 27.0012 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.611573320 0.315877590 0.904128740 C2 C 0.885849890 0.230487520 0.796674980 C3 C 0.701635350 0.434238860 1.043619790 C4 C 0.691662310 0.348032710 0.825525560 C5 C 0.759095650 0.325279700 0.800571930 C6 C 0.653165220 0.642342610 1.087912150 C7 C 0.694415720 0.295882360 0.975834460 C8 C 0.735119330 0.469659570 1.091733310 C9 C 0.814519680 0.255094570 0.822633890 C10 C 0.646651340 0.503731250 1.020699900 C11 C 0.836636510 0.351276480 0.728793760 C12 C 0.801754940 0.207784210 0.870051140 C13 C 0.584364770 0.191459000 0.915816400 C14 C 0.615275020 0.469282690 0.975078100 C15 C 0.713126400 0.185881630 0.945720480 C16 C 0.735975260 0.229901810 0.894461830 C17 C 0.498131800 0.030068850 0.919491250 C18 C 0.680772720 0.300522180 0.871887460 C19 C 0.514369330 0.147468550 0.906314840 C20 C 0.639238930 0.366468300 0.953213820 C21 C 0.536067670 -0.165183680 0.956074250 C22 C 0.724974600 0.329640460 1.020363050 C23 C 0.623566550 0.006211470 0.951247970 C24 C 0.639512850 0.120775870 0.938415490 C25 C 0.552544810 -0.041256220 0.942015190 C26 C 0.410865030 -0.130379060 0.922808840 C27 C 0.706195990 0.579595870 1.111899850 C28 C 0.892161760 0.284579910 0.747903130 C29 C 0.460615010 -0.203602770 0.944552950 N1 N 0.623797080 0.606622960 1.043674940 N2 N 0.771822590 0.371740970 0.753910180 N3 N 0.428285680 -0.016880860 0.910455390 H1 H 0.569004240 0.370375900 0.886694500 H2 H 0.584446680 0.656210930 1.027209420 H3 H 0.649246620 0.402315420 0.808173780 H4 H 0.732090210 0.421941060 0.738195730 H5 H 0.845520120 0.154132570 0.886021730 H6 H 0.572871660 0.523539420 0.957698530 H7 H 0.755633810 0.131473640 0.963129820 H8 H 0.471978450 0.201778930 0.888951510 H9 H 0.767391670 0.278103130 1.038958900 H10 H 0.664219740 -0.050959360 0.968637410 H11 H 0.389436210 0.034313010 0.894335790 H12 H 0.445139590 -0.292952650 0.953885410 H13 H 0.942793650 0.270015950 0.727112160 H14 H 0.728337340 0.610196500 1.146855870 H15 H 0.840313220 0.392154610 0.692628830 H16 H 0.631000810 0.724193850 1.102315400 H17 H 0.354572760 -0.157345180 0.913968690 O1 O 0.783136110 0.410287350 1.112299330 O2 O 0.582746290 -0.228769660 0.975757950 O3 O 0.934865760 0.169544060 0.815292970 #END data_TH1_00561 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,1/2+z 3 1/2-x,1/2+y,1/2+z 4 1/2+x,1/2-y,+z _cell_length_a 11.0482 _cell_length_b 14.3068 _cell_length_c 16.7422 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.186257800 0.555321770 0.209671150 C2 C 0.648845400 0.405310470 0.107818500 C3 C 0.052502630 0.657877630 -0.015979890 C4 C 0.338003830 0.417388860 0.206552000 C5 C 0.451210740 0.383420490 0.180681830 C6 C -0.178186220 0.611954230 -0.070811450 C7 C 0.206740330 0.645247730 0.085693040 C8 C 0.012308780 0.695743640 -0.094326560 C9 C 0.529243510 0.440365180 0.135426920 C10 C -0.023679160 0.600086640 0.029860700 C11 C 0.596544910 0.258444240 0.175200290 C12 C 0.492749010 0.531894190 0.116259380 C13 C 0.222436860 0.644590610 0.253677480 C14 C 0.015367810 0.564581710 0.104077730 C15 C 0.328814900 0.661980190 0.126088610 C16 C 0.382290140 0.565163820 0.141454690 C17 C 0.228281820 0.755176780 0.361510500 C18 C 0.304787610 0.507255310 0.186869980 C19 C 0.186555780 0.669951800 0.329405740 C20 C 0.129337950 0.587291560 0.131137540 C21 C 0.350027740 0.903593500 0.350182760 C22 C 0.168475150 0.679840650 0.013271390 C23 C 0.340533870 0.785729690 0.239732860 C24 C 0.299893660 0.702577190 0.208300320 C25 C 0.305447160 0.813561350 0.316954050 C26 C 0.232840810 0.864974500 0.470235960 C27 C -0.109477620 0.667843120 -0.117800670 C28 C 0.675777360 0.309528310 0.131550150 C29 C 0.307132600 0.924286400 0.430583430 N1 N -0.137757840 0.578591360 0.000917520 N2 N 0.487358480 0.293369450 0.199436830 N3 N 0.193894640 0.782753460 0.437484780 H1 H 0.126496310 0.510609320 0.244705460 H2 H -0.192118360 0.537229130 0.033817370 H3 H 0.278447910 0.372874190 0.241447810 H4 H 0.431377410 0.252744370 0.231819880 H5 H 0.554868870 0.573960270 0.081337580 H6 H -0.044127950 0.520041940 0.138994960 H7 H 0.388482280 0.706622110 0.091101780 H8 H 0.127021580 0.625401690 0.364284650 H9 H 0.224932710 0.724499700 -0.023439800 H10 H 0.399993790 0.832229280 0.206966490 H11 H 0.138674010 0.740869640 0.469259820 H12 H 0.336366890 0.988839670 0.458117110 H13 H 0.761480650 0.279908170 0.113274440 H14 H -0.144036850 0.693111430 -0.174252870 H15 H 0.614973800 0.187196690 0.193397110 H16 H -0.268847470 0.590493220 -0.087247840 H17 H 0.200047350 0.879155270 0.529990600 O1 O 0.077403310 0.746220810 -0.135187350 O2 O 0.417325830 0.955477720 0.312269980 O3 O 0.718141720 0.453865090 0.068287120 #END data_TH1_00562 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 +x,-y,1/2+z 3 1/2+x,1/2+y,+z 4 1/2+x,1/2-y,1/2+z _cell_length_a 20.5301 _cell_length_b 11.7032 _cell_length_c 35.3482 _cell_angle_alpha 90.0 _cell_angle_beta 18.9731 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.089005590 0.317013930 0.912486900 C2 C -0.097498350 0.800806970 1.019546890 C3 C 0.547549290 0.317736460 0.574635000 C4 C 0.040492240 0.502087850 0.978244730 C5 C -0.005528180 0.619674050 1.003488390 C6 C 0.916023730 0.211257660 0.383855490 C7 C 0.219067510 0.367987250 0.778394810 C8 C 0.698636410 0.321335330 0.460759090 C9 C -0.048746440 0.676830840 0.993155710 C10 C 0.588457510 0.261976310 0.586589860 C11 C -0.052903240 0.794849700 1.063932490 C12 C -0.045422180 0.614971050 0.957197430 C13 C -0.092035100 0.266602930 0.991417460 C14 C 0.444060580 0.259080670 0.694997520 C15 C 0.009693350 0.420658920 0.892690860 C16 C -0.000529930 0.500204440 0.932518290 C17 C -0.369872470 0.139926660 1.133836010 C18 C 0.042575660 0.443833020 0.943255430 C19 C -0.207045070 0.176159840 1.066805920 C20 C 0.262053890 0.311694040 0.789216520 C21 C -0.585814850 0.157773390 1.194238960 C22 C 0.360178710 0.370722560 0.672520710 C23 C -0.294203850 0.287397440 1.046203630 C24 C -0.135218650 0.322874300 0.980708480 C25 C -0.414494390 0.195223700 1.124003740 C26 C -0.647366930 0.012130610 1.276614330 C27 C 0.886256530 0.263364200 0.366456280 C28 C -0.095825370 0.854886970 1.055767850 C29 C -0.698337930 0.061548150 1.271325540 N1 N 0.772985440 0.209912200 0.490103580 N2 N -0.008867740 0.680780550 1.038867240 N3 N -0.488502250 0.049235390 1.210463190 H1 H 0.122261960 0.273567840 0.920780230 H2 H 0.801935160 0.170061790 0.498856590 H3 H 0.073633160 0.458780130 0.986490720 H4 H 0.022114320 0.639712090 1.046194850 H5 H -0.079342050 0.661450070 0.950086700 H6 H 0.477120450 0.215815460 0.703299320 H7 H -0.023497020 0.464041850 0.884401190 H8 H -0.173870500 0.132897970 1.075040160 H9 H 0.333318400 0.412925540 0.660450650 H10 H -0.332465520 0.328154840 1.040645370 H11 H -0.456299850 0.009792540 1.217357600 H12 H -0.824881000 0.030214810 1.324779260 H13 H -0.130065970 0.945082110 1.076197890 H14 H 1.002392840 0.262952680 0.281332890 H15 H -0.050960750 0.833544910 1.090699810 H16 H 1.054381010 0.167767260 0.314871050 H17 H -0.729162690 -0.059416850 1.333343090 O1 O 0.665841510 0.369541420 0.448559000 O2 O -0.627112160 0.204853350 1.186886420 O3 O -0.135535790 0.852184250 1.011028920 #END data_TH1_00563 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 19.5458 _cell_length_b 10.1674 _cell_length_c 28.2651 _cell_angle_alpha 90.0 _cell_angle_beta 74.8404 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.364644740 0.605333670 0.848696450 C2 C 0.630201690 0.532227770 0.900630770 C3 C 0.217573720 0.536121760 0.989472580 C4 C 0.489595100 0.691816260 0.847845820 C5 C 0.553412260 0.670509480 0.861113190 C6 C 0.108469460 0.712475790 1.029168660 C7 C 0.318631600 0.475728020 0.923439930 C8 C 0.168813360 0.505971780 1.038177270 C9 C 0.563133170 0.555774150 0.886450610 C10 C 0.209194710 0.650935420 0.963736510 C11 C 0.670031340 0.744458380 0.861772600 C12 C 0.508197050 0.462319830 0.898416050 C13 C 0.358920640 0.480000750 0.820170330 C14 C 0.255738210 0.678527320 0.917571990 C15 C 0.381281540 0.392453870 0.895520820 C16 C 0.445874600 0.482952470 0.885498520 C17 C 0.342598070 0.349501550 0.753152420 C18 C 0.436797100 0.598590380 0.860056820 C19 C 0.346375600 0.473728200 0.774497860 C20 C 0.309626890 0.591372280 0.897978220 C21 C 0.347627820 0.101972770 0.755931720 C22 C 0.273151950 0.448956080 0.968492170 C23 C 0.364254070 0.243135110 0.824698190 C24 C 0.367954460 0.364294840 0.845589230 C25 C 0.351500100 0.233524920 0.778072970 C26 C 0.326089260 0.220720480 0.685626020 C27 C 0.113584000 0.603925600 1.055809400 C28 C 0.682774560 0.636345840 0.886141130 C29 C 0.334162420 0.105506580 0.707608090 N1 N 0.154452180 0.736532460 0.984477350 N2 N 0.607562610 0.762316860 0.849397990 N3 N 0.330046210 0.339737600 0.707275310 H1 H 0.357669590 0.694574980 0.829069880 H2 H 0.148554620 0.818624980 0.965997790 H3 H 0.482624620 0.780695640 0.828297440 H4 H 0.600490820 0.844345130 0.831269950 H5 H 0.517326450 0.375047670 0.917934600 H6 H 0.248810920 0.767406470 0.898009160 H7 H 0.388244280 0.303352700 0.915121210 H8 H 0.339425520 0.562637960 0.754959540 H9 H 0.278175350 0.361439480 0.989228800 H10 H 0.370868470 0.152035320 0.842929910 H11 H 0.323691850 0.422850050 0.689510060 H12 H 0.330734300 0.012916180 0.689529710 H13 H 0.732747880 0.625074940 0.895412600 H14 H 0.076383130 0.587675450 1.091058400 H15 H 0.708441000 0.822808860 0.850701400 H16 H 0.067803770 0.786312750 1.041663760 H17 H 0.316058280 0.225301540 0.649743210 O1 O 0.175252530 0.406408580 1.061195640 O2 O 0.355224510 -0.000285140 0.777078920 O3 O 0.639687480 0.432844150 0.922744270 #END data_TH1_00564 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 17.7027 _cell_length_b 14.8353 _cell_length_c 13.1488 _cell_angle_alpha 90.0 _cell_angle_beta 90.0746 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.750090130 0.076630820 0.252252450 C2 C 0.999815790 0.283746010 0.416673630 C3 C 0.563055380 0.230886210 0.369972500 C4 C 0.876678240 0.160252370 0.223336760 C5 C 0.936408580 0.210461240 0.266140020 C6 C 0.446144910 0.289346370 0.243999290 C7 C 0.681217080 0.151441780 0.390215450 C8 C 0.500359010 0.283770120 0.415736880 C9 C 0.937127800 0.230855080 0.370678470 C10 C 0.563788440 0.210495210 0.265436440 C11 C 1.054037110 0.289347350 0.245131100 C12 C 0.877305930 0.200424720 0.432124090 C13 C 0.750068510 -0.007687790 0.318942950 C14 C 0.623523740 0.160286980 0.222855980 C15 C 0.750077890 0.113433460 0.445690170 C16 C 0.818960740 0.151416190 0.390479180 C17 C 0.749997760 -0.166007860 0.356975390 C18 C 0.818928920 0.131393200 0.285386570 C19 C 0.750038310 -0.095514620 0.285049440 C20 C 0.681263620 0.131422280 0.285122690 C21 C 0.749949430 -0.220846130 0.538421340 C22 C 0.622866210 0.200450110 0.431642790 C23 C 0.750026180 -0.056631940 0.494145370 C24 C 0.750061790 0.012256050 0.424055120 C25 C 0.749992300 -0.147070590 0.461864550 C26 C 0.749911270 -0.324879700 0.393332450 C27 C 0.442009160 0.311239590 0.343839800 C28 C 1.058158960 0.311244580 0.344986110 C29 C 0.749902430 -0.311310750 0.495196610 N1 N 0.504851510 0.240541550 0.204937060 N2 N 0.995347550 0.240516660 0.205856930 N3 N 0.749956560 -0.255074140 0.325433220 H1 H 0.750093700 0.061207020 0.171163260 H2 H 0.505490640 0.225872660 0.130158630 H3 H 0.876658580 0.144876690 0.142568950 H4 H 0.994715180 0.225851030 0.131075360 H5 H 0.879518960 0.217247160 0.512299470 H6 H 0.623551210 0.144907890 0.142089020 H7 H 0.750071590 0.128840420 0.526655150 H8 H 0.750036780 -0.110854720 0.204273060 H9 H 0.620635930 0.217259610 0.511813020 H10 H 0.750015070 -0.044298270 0.575403860 H11 H 0.749959690 -0.268468730 0.250344930 H12 H 0.749859110 -0.367956150 0.546977240 H13 H 1.105334930 0.349967900 0.373755450 H14 H 0.394820860 0.349944710 0.372437490 H15 H 1.096836220 0.309163180 0.190744070 H16 H 0.403346050 0.309150260 0.189455950 H17 H 0.749878230 -0.391578560 0.359820170 O1 O 0.498703570 0.302259090 0.506700230 O2 O 0.749920470 -0.205720860 0.630202220 O3 O 1.001457530 0.302242280 0.507641290 #END data_TH1_00565 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 10.9898 _cell_length_b 10.0151 _cell_length_c 21.5933 _cell_angle_alpha 90.0 _cell_angle_beta 107.5098 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.973042640 0.259670570 0.287567980 C2 C 1.355087540 0.612704050 0.450655290 C3 C 0.660175880 0.536498300 0.220543140 C4 C 1.202271150 0.356063050 0.319790620 C5 C 1.292550350 0.443071520 0.360358930 C6 C 0.527838210 0.562800840 0.088967740 C7 C 0.827858290 0.431193380 0.305404030 C8 C 0.553297580 0.633896780 0.200912890 C9 C 1.260679310 0.520609850 0.407594590 C10 C 0.694378960 0.458902230 0.174032900 C11 C 1.503710800 0.537044990 0.392920710 C12 C 1.137213350 0.510187810 0.413840100 C13 C 0.933627690 0.174689260 0.337079790 C14 C 0.795882450 0.366832890 0.193198840 C15 C 0.911735800 0.401914900 0.374490690 C16 C 1.048976050 0.425325080 0.374286170 C17 C 0.890317020 -0.026069720 0.387505140 C18 C 1.082216230 0.348007560 0.327048550 C19 C 0.929007460 0.037336190 0.338235890 C20 C 0.861225030 0.353877200 0.258204740 C21 C 0.815939790 -0.016099260 0.487032070 C22 C 0.728759070 0.521000250 0.286608480 C23 C 0.862570660 0.189852620 0.432376500 C24 C 0.900303840 0.251908330 0.384323670 C25 C 0.856884430 0.049653270 0.434843750 C26 C 0.847468020 -0.228381950 0.437216710 C27 C 0.490108810 0.640400910 0.131186700 C28 C 1.479238710 0.614300330 0.439267340 C29 C 0.814086750 -0.161504880 0.484160280 N1 N 0.626713030 0.474377240 0.109053370 N2 N 1.414117920 0.453563050 0.354315340 N3 N 0.884616770 -0.164023730 0.390052410 H1 H 0.998740700 0.200047110 0.251128360 H2 H 0.651348490 0.418751070 0.075856790 H3 H 1.227827650 0.296658910 0.283486470 H4 H 1.436713090 0.397994870 0.320481970 H5 H 1.115660500 0.571215950 0.450658420 H6 H 0.821513700 0.307422420 0.156919320 H7 H 0.886073980 0.461456500 0.410871760 H8 H 0.954602790 -0.022023610 0.301929430 H9 H 0.700069660 0.582200270 0.321209230 H10 H 0.836219390 0.245287150 0.469517760 H11 H 0.908579860 -0.218008270 0.356130450 H12 H 0.785100890 -0.215297260 0.520811370 H13 H 1.552143520 0.679352640 0.469039860 H14 H 0.411522230 0.709428340 0.113781640 H15 H 1.595352290 0.536873590 0.383761270 H16 H 0.482062690 0.566241270 0.037012220 H17 H 0.846683740 -0.336364750 0.434298810 O1 O 0.522041400 0.702491930 0.240726240 O2 O 0.786374630 0.048164610 0.528733910 O3 O 1.329126480 0.681168710 0.492114890 #END data_TH1_00566 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,+y,1/2-z 4 1/2-x,1/2-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,-y,1/2+z 8 1/2+x,1/2+y,1/2-z _cell_length_a 16.014 _cell_length_b 13.5139 _cell_length_c 26.7529 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.245623490 0.605727740 0.161193400 C2 C 0.442180390 0.805163820 0.312854140 C3 C 0.333125710 0.759133660 0.029845330 C4 C 0.345806170 0.595127150 0.237002990 C5 C 0.392810160 0.646289950 0.273310210 C6 C 0.388810890 0.656477420 -0.054157960 C7 C 0.277385060 0.756354900 0.113726770 C8 C 0.362405330 0.816822840 -0.014122350 C9 C 0.392861470 0.750402560 0.274738260 C10 C 0.333309060 0.654987520 0.029367810 C11 C 0.485934250 0.642286520 0.343804810 C12 C 0.345278910 0.802950430 0.239368220 C13 C 0.158460290 0.648845250 0.169195890 C14 C 0.305392470 0.601036340 0.071269930 C15 C 0.244667290 0.798187460 0.163027720 C16 C 0.299368070 0.753140060 0.203904190 C17 C 0.010072380 0.647031170 0.182109350 C18 C 0.299855900 0.648572930 0.202884600 C19 C 0.085780930 0.595631190 0.175045590 C20 C 0.277888560 0.651786480 0.112758220 C21 C -0.070815960 0.806156250 0.190605400 C22 C 0.304651310 0.808889180 0.072794540 C23 C 0.083942790 0.803454580 0.177097530 C24 C 0.157892040 0.753412970 0.170196740 C25 C 0.008642420 0.751146020 0.183182250 C26 C -0.138518380 0.643494770 0.195014260 C27 C 0.390250240 0.756611020 -0.056134900 C28 C 0.488696670 0.742227480 0.347233480 C29 C -0.144223990 0.743451970 0.196420860 N1 N 0.361369310 0.606228330 -0.012951580 N2 N 0.439712070 0.594778120 0.308158720 N3 N -0.064130200 0.595752780 0.188102570 H1 H 0.246027540 0.525049490 0.160423130 H2 H 0.361445010 0.531706190 -0.013211790 H3 H 0.346193250 0.514766130 0.236221560 H4 H 0.439587680 0.520285710 0.307065860 H5 H 0.346641760 0.883040480 0.241461160 H6 H 0.305783930 0.520674090 0.070519640 H7 H 0.244269460 0.878743840 0.163794510 H8 H 0.086204290 0.515270080 0.174273120 H9 H 0.305292130 0.889082840 0.071979670 H10 H 0.080741880 0.883553570 0.178102060 H11 H -0.062961410 0.521257680 0.187321650 H12 H -0.204007710 0.779043660 0.201945560 H13 H 0.525869270 0.777630990 0.375859540 H14 H 0.412329320 0.794216940 -0.089283880 H15 H 0.520053620 0.594324810 0.369008580 H16 H 0.409243090 0.610514050 -0.084990800 H17 H -0.192353370 0.595703520 0.199263570 O1 O 0.362750170 0.907651010 -0.014429670 O2 O -0.073364810 0.896913990 0.191638380 O3 O 0.443058880 0.895915030 0.314704760 #END data_TH1_00567 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 18.195 _cell_length_b 14.9346 _cell_length_c 13.1451 _cell_angle_alpha 90.0 _cell_angle_beta 80.9414 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.749022430 0.922534390 0.161119750 C2 C 0.501951270 0.717454140 0.377147290 C3 C 0.932537430 0.769273410 0.241342980 C4 C 0.624374480 0.839586400 0.158153530 C5 C 0.565260630 0.789875420 0.213306740 C6 C 1.048304710 0.710798650 0.091557810 C7 C 0.816098280 0.848391300 0.285452250 C8 C 0.994020590 0.716742750 0.274549700 C9 C 0.563997920 0.769819190 0.318188680 C10 C 0.932369370 0.789328790 0.136759030 C11 C 0.449403860 0.711634330 0.216421810 C12 C 0.622649860 0.800083530 0.367460810 C13 C 0.748784710 1.006421250 0.227671880 C14 C 0.873784610 0.839203600 0.106145020 C15 C 0.748009990 0.886348450 0.354917210 C16 C 0.680391960 0.848606320 0.313752670 C17 C 0.748813740 1.163762800 0.265319370 C18 C 0.680979950 0.868294020 0.208456700 C19 C 0.749073000 1.093599440 0.193491610 C20 C 0.816609040 0.868075660 0.180172100 C21 C 0.747987160 1.218585920 0.446856810 C22 C 0.873326160 0.799708120 0.315190160 C23 C 0.747978390 1.055377410 0.402974220 C24 C 0.748234690 0.986812150 0.332979370 C25 C 0.748264600 1.145153170 0.370401110 C26 C 0.748867410 1.321649220 0.301284520 C27 C 1.051847650 0.689237300 0.190751230 C28 C 0.444811330 0.690080360 0.317310500 C29 C 0.748342240 1.308366440 0.403322110 N1 N 0.990714070 0.759284700 0.064261200 N2 N 0.507472940 0.759984510 0.165018030 N3 N 0.749102070 1.252176730 0.233488080 H1 H 0.749448380 0.937699710 0.079879460 H2 H 0.990480880 0.773713130 -0.010528350 H3 H 0.624821620 0.854704510 0.077230450 H4 H 0.508492440 0.774407960 0.089966530 H5 H 0.620043420 0.783530170 0.448240940 H6 H 0.874185300 0.854325140 0.025232360 H7 H 0.747587380 0.871199630 0.436032550 H8 H 0.749502300 1.108682200 0.112563720 H9 H 0.875097330 0.783161490 0.395060710 H10 H 0.747562020 1.043282010 0.484374280 H11 H 0.749495790 1.265337860 0.158262200 H12 H 0.748175260 1.364735160 0.455013450 H13 H 0.398148940 0.651734370 0.355824650 H14 H 1.098153790 0.650779530 0.209886510 H15 H 0.407496940 0.691904210 0.170724750 H16 H 1.090729690 0.690962590 0.028281570 H17 H 0.749136020 1.387840520 0.267541790 O1 O 0.995168610 0.698549370 0.365349600 O2 O 0.747531860 1.203737700 0.538797430 O3 O 0.499850880 0.699258040 0.468622650 #END data_TH1_00568 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 -x,-y,-z 4 +x,-y,1/2+z _cell_length_a 6.9164 _cell_length_b 10.4919 _cell_length_c 61.1742 _cell_angle_alpha 90.0 _cell_angle_beta 50.0494 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.430380090 0.931788180 0.594500380 C2 C 0.828046800 1.420121420 0.593644760 C3 C 0.335082200 0.750066320 0.664133120 C4 C 0.410130170 1.178311680 0.594699260 C5 C 0.512106050 1.295150510 0.594477310 C6 C -0.118833120 0.634683700 0.708788820 C7 C 0.582245410 0.865728880 0.619608690 C8 C 0.315617200 0.689191360 0.687432930 C9 C 0.718893790 1.297493050 0.593885940 C10 C 0.129780660 0.749851160 0.664452600 C11 C 0.504798870 1.524325500 0.594647170 C12 C 0.822886290 1.181420890 0.593520710 C13 C 0.662787260 0.865421900 0.568231620 C14 C 0.150364040 0.807848870 0.642243010 C15 C 0.812616390 0.933512410 0.593408780 C16 C 0.723598160 1.067296120 0.593737760 C17 C 0.909632320 0.751426400 0.523835180 C18 C 0.515923590 1.066283370 0.594330440 C19 C 0.680209080 0.808920930 0.546705250 C20 C 0.374646980 0.864833250 0.620187570 C21 C 1.360844260 0.691331310 0.498963950 C22 C 0.561815320 0.809070630 0.641303230 C23 C 1.094320120 0.810166010 0.545285080 C24 C 0.870547080 0.866321250 0.567623950 C25 C 1.117953000 0.751660270 0.522971160 C26 C 1.153392390 0.637231940 0.479388940 C27 C 0.071227230 0.631528970 0.709773940 C28 C 0.703324560 1.533258530 0.594082910 C29 C 1.360704440 0.634126590 0.477263250 N1 N -0.093110150 0.691713890 0.686948350 N2 N 0.410127050 1.409529530 0.594842510 N3 N 0.933439340 0.693766560 0.501847290 H1 H 0.270140810 0.931065770 0.594959320 H2 H -0.239766970 0.691671020 0.687133330 H3 H 0.250515730 1.177549170 0.595157260 H4 H 0.262160780 1.407628190 0.595267140 H5 H 0.981953400 1.186464560 0.593070760 H6 H -0.009196870 0.807152920 0.642691210 H7 H 0.972600450 0.934234380 0.592952870 H8 H 0.520557580 0.808210560 0.547169830 H9 H 0.716344280 0.807602250 0.641683940 H10 H 1.258125640 0.808724460 0.543993120 H11 H 0.784137140 0.693709960 0.502509270 H12 H 1.531972670 0.588646260 0.459227400 H13 H 0.773885530 1.625512230 0.593943030 H14 H 0.045008140 0.585668900 0.727347440 H15 H 0.409765760 1.607294120 0.594974980 H16 H -0.301661590 0.592372330 0.725185710 H17 H 1.149719890 0.595258600 0.463481630 O1 O 0.492449660 0.688403560 0.687544890 O2 O 1.544605390 0.690503290 0.497826610 O3 O 1.008250280 1.424164250 0.593139680 #END data_TH1_00569 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,1/2+z 3 1/2-x,1/2+y,1/2+z 4 1/2+x,1/2-y,+z _cell_length_a 11.2078 _cell_length_b 15.12 _cell_length_c 16.6638 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.357732850 0.002062550 0.804369860 C2 C 0.192747780 0.169393440 1.097215830 C3 C 0.461955640 -0.252355780 0.898240640 C4 C 0.193020210 0.088076950 0.880473000 C5 C 0.156062930 0.128058730 0.952762390 C6 C 0.382959170 -0.409275520 0.828332650 C7 C 0.464445280 -0.092629230 0.899907250 C8 C 0.501462480 -0.337695400 0.933754670 C9 C 0.230754500 0.127439350 1.020660750 C10 C 0.386363980 -0.250263370 0.830819130 C11 C 0.007191020 0.207890470 1.027296100 C12 C 0.343107630 0.086287270 1.015482740 C13 C 0.477073150 0.047911980 0.789181380 C14 C 0.349473680 -0.168957170 0.797631370 C15 C 0.497459530 0.000001590 0.929010610 C16 C 0.379324340 0.047228790 0.944979200 C17 C 0.626026610 0.126928750 0.714416200 C18 C 0.303457100 0.048323120 0.877233580 C19 C 0.512303620 0.087313930 0.718546270 C20 C 0.388526800 -0.091457020 0.832189200 C21 C 0.822661200 0.167863870 0.777748140 C22 C 0.500363920 -0.172047080 0.932215930 C23 C 0.663999530 0.085518940 0.852737730 C24 C 0.553039180 0.046818110 0.856877370 C25 C 0.702538010 0.126301430 0.781390870 C26 C 0.773950660 0.206059130 0.638426620 C27 C 0.455510860 -0.415922530 0.893054290 C28 C 0.074634610 0.209625040 1.094722370 C29 C 0.851794820 0.207761710 0.700577750 N1 N 0.348709150 -0.329403270 0.797516300 N2 N 0.045533910 0.168588480 0.958044040 N3 N 0.664199580 0.167104530 0.644281380 H1 H 0.299157480 0.002923060 0.752122200 H2 H 0.294625090 -0.327750410 0.749275260 H3 H 0.134700920 0.088916730 0.828417030 H4 H -0.007767250 0.168948820 0.909388390 H5 H 0.398495750 0.086931510 1.068807550 H6 H 0.291128390 -0.168067840 0.745589190 H7 H 0.555941920 -0.000863620 0.981181410 H8 H 0.453939600 0.088154330 0.666513020 H9 H 0.558510880 -0.175907490 0.984080350 H10 H 0.724992190 0.086148140 0.903220210 H11 H 0.609307890 0.167474930 0.596432420 H12 H 0.937999560 0.239097730 0.694065130 H13 H 0.041787650 0.241244150 1.148587340 H14 H 0.481011860 -0.480098280 0.916025100 H15 H -0.080742780 0.237429240 1.024299340 H16 H 0.347949000 -0.466634660 0.797314180 H17 H 0.794013610 0.235344450 0.580658710 O1 O 0.567323290 -0.340906990 0.992537200 O2 O 0.890685930 0.167984390 0.835478450 O3 O 0.256563520 0.169525660 1.157080940 #END data_TH1_00570 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,+y,1/2-z 4 1/2-x,1/2-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,-y,1/2+z 8 1/2+x,1/2+y,1/2-z _cell_length_a 17.6374 _cell_length_b 11.3987 _cell_length_c 24.986 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.888190320 0.255876850 0.337582260 C2 C 0.830365990 0.288036510 0.109561840 C3 C 1.005509890 -0.075987040 0.342936370 C4 C 0.895635990 0.375388280 0.249581730 C5 C 0.880672090 0.379881500 0.194185260 C6 C 1.144195120 -0.099968580 0.395309630 C7 C 0.900413040 0.046687730 0.316305110 C8 C 1.042759100 -0.193018930 0.343192050 C9 C 0.846426770 0.284304040 0.167961570 C10 C 1.039139480 0.020988510 0.368479610 C11 C 0.885711290 0.485524410 0.110945920 C12 C 0.827259250 0.183900970 0.197810360 C13 C 0.810086420 0.226325420 0.360314030 C14 C 1.003305100 0.131558460 0.367991460 C15 C 0.824850990 0.078030840 0.290062420 C16 C 0.841824440 0.179358140 0.251879670 C17 C 0.701622330 0.245530300 0.417744240 C18 C 0.876235810 0.275952160 0.277726160 C19 C 0.773990290 0.284116140 0.401461840 C20 C 0.934793230 0.143356360 0.342113590 C21 C 0.590387430 0.107948910 0.409211380 C22 C 0.935468680 -0.061165270 0.316824680 C23 C 0.705001820 0.092169610 0.350457340 C24 C 0.775636940 0.129703370 0.334514160 C25 C 0.666686050 0.149430340 0.392387260 C26 C 0.593578360 0.266336560 0.475687370 C27 C 1.114936970 -0.196694900 0.371544960 C28 C 0.852944590 0.396750870 0.083317000 C29 C 0.556853760 0.174584530 0.453007320 N1 N 1.108071040 0.006134040 0.394142040 N2 N 0.899487810 0.478559330 0.164703880 N3 N 0.663782360 0.301701340 0.458999510 H1 H 0.914745110 0.330427210 0.357501770 H2 H 1.132030970 0.075641870 0.412393660 H3 H 0.922087850 0.449625040 0.269438380 H4 H 0.923990620 0.546842120 0.183549100 H5 H 0.800975190 0.111814020 0.176445250 H6 H 1.029734610 0.205841100 0.387827300 H7 H 0.798341940 0.003589810 0.270171980 H8 H 0.800458850 0.358366080 0.421297130 H9 H 0.911065090 -0.137530270 0.297542780 H10 H 0.676583500 0.018479220 0.331758480 H11 H 0.688887070 0.370443700 0.477087080 H12 H 0.501340510 0.148723990 0.467112840 H13 H 0.842790500 0.404922180 0.040791130 H14 H 1.144895550 -0.279408330 0.373168030 H15 H 0.902855220 0.566932970 0.092141020 H16 H 1.197728260 -0.101002700 0.416550550 H17 H 0.569572940 0.316876100 0.508254690 O1 O 1.014360200 -0.278629320 0.321140430 O2 O 0.558989020 0.024309020 0.387617290 O3 O 0.800570140 0.205600990 0.085965220 #END data_TH1_00571 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 21.5063 _cell_length_b 30.7463 _cell_length_c 12.3476 _cell_angle_alpha 90.0 _cell_angle_beta 19.6192 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.433880730 0.626657890 0.375631390 C2 C 0.820117530 0.638451870 -0.668791350 C3 C 0.821101090 0.694902230 -0.054960810 C4 C 0.429226980 0.646491740 0.179431720 C5 C 0.527823570 0.648887110 -0.080712460 C6 C 0.706859530 0.762197780 0.268191400 C7 C 0.745400460 0.640110890 -0.063772090 C8 C 0.962133730 0.716990890 -0.217964770 C9 C 0.714731680 0.636073590 -0.392597960 C10 C 0.633782210 0.707488630 0.255609210 C11 C 0.534025680 0.666621350 -0.280548260 C12 C 0.802235250 0.620800570 -0.441693510 C13 C 0.462241020 0.579113130 0.360968470 C14 C 0.501220580 0.686310290 0.407910860 C15 C 0.779247490 0.602779870 -0.198510350 C16 C 0.706225190 0.618442080 -0.188082430 C17 C 0.375346380 0.507332200 0.560914070 C18 C 0.518575580 0.631409240 0.123930930 C19 C 0.325636130 0.550320800 0.615336680 C20 C 0.557731340 0.653067180 0.248164770 C21 C 0.615749910 0.448724430 0.191215810 C22 C 0.874588650 0.660817060 -0.212041700 C23 C 0.698118260 0.524145400 -0.003582670 C24 C 0.649859150 0.566116040 0.049088180 C25 C 0.561664380 0.493971690 0.251516060 C26 C 0.285247170 0.435666110 0.766286790 C27 C 0.889012820 0.751695640 -0.029912190 C28 C 0.713833510 0.654822720 -0.586111190 C29 C 0.461683330 0.420737120 0.474925040 N1 N 0.581561320 0.741043940 0.409587230 N2 N 0.442091800 0.663913510 -0.033148610 N3 N 0.241365340 0.477567680 0.811499750 H1 H 0.289106880 0.636669380 0.616305980 H2 H 0.447455250 0.749996030 0.631802000 H3 H 0.285021410 0.656461920 0.419197870 H4 H 0.308349040 0.673066970 0.190209770 H5 H 0.946211220 0.611191510 -0.684616650 H6 H 0.356999640 0.696271520 0.647638930 H7 H 0.923806720 0.592786890 -0.438826680 H8 H 0.181444830 0.560304280 0.855041710 H9 H 1.019820870 0.651900730 -0.450937630 H10 H 0.840276730 0.512848760 -0.238854290 H11 H 0.108135550 0.487198110 1.032686470 H12 H 0.491960860 0.387401530 0.446897090 H13 H 0.782737250 0.657346990 -0.776674560 H14 H 0.984735510 0.769048300 -0.135270120 H15 H 0.452833390 0.678846910 -0.214530060 H16 H 0.649998080 0.787876150 0.411492520 H17 H 0.169013520 0.415360550 0.979748100 O1 O 1.126121060 0.706500420 -0.488705900 O2 O 0.777438590 0.436451640 -0.076763650 O3 O 0.983171310 0.627446320 -0.942517840 #END data_TH1_00572 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 +z,+x,+y 3 +y,+z,+x 4 -x,-y,-z 5 -z,-x,-y 6 -y,-z,-x _cell_length_a 30.416 _cell_length_b 30.416 _cell_length_c 30.416 _cell_angle_alpha 119.4323 _cell_angle_beta 119.4323 _cell_angle_gamma 119.4323 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.186429120 0.712988300 0.847384470 C2 C 0.482837300 1.204490790 1.236928620 C3 C 0.470706310 0.928960260 1.209067690 C4 C 0.118619290 0.743604200 0.826152310 C5 C 0.196269210 0.867934560 0.926103220 C6 C 0.260777770 0.675507830 1.046408650 C7 C 0.474892050 0.976694380 1.164885560 C8 C 0.578239480 1.013615990 1.342570600 C9 C 0.399260530 1.071920030 1.129945070 C10 C 0.267437370 0.725530440 1.004920110 C11 C 0.144651670 0.907820640 0.917837230 C12 C 0.524115550 1.150459490 1.233054490 C13 C 0.301835080 0.800386800 0.909494820 C14 C 0.166966610 0.646856080 0.879702750 C15 C 0.562168990 1.089525550 1.224208630 C16 C 0.448588920 1.029336920 1.135747410 C17 C 0.351593210 0.802011670 0.867872400 C18 C 0.244456860 0.824741300 0.931011290 C19 C 0.224144170 0.698820090 0.786591340 C20 C 0.270744960 0.772129690 0.960134750 C21 C 0.691022480 1.116124170 1.158880670 C22 C 0.572710630 1.053219700 1.286873720 C23 C 0.630167830 1.105444300 1.193289620 C24 C 0.506000590 1.004969720 1.114219430 C25 C 0.555184760 1.005739410 1.071488350 C26 C 0.398066170 0.800267450 0.822826820 C27 C 0.455937310 0.869556200 1.243814940 C28 C 0.338232630 1.105024830 1.113498180 C29 C 0.595083930 0.996010050 1.017200440 N1 N 0.167448090 0.603613400 0.928779080 N2 N 0.073757200 0.791063050 0.825031440 N3 N 0.278225870 0.704280390 0.748372670 H1 H 0.028919640 0.555144810 0.689422650 H2 H 0.022008110 0.458100080 0.782662620 H3 H -0.038263320 0.586371780 0.668812410 H4 H -0.071440900 0.645063810 0.679184780 H5 H 0.679647880 1.308051090 1.389859070 H6 H 0.010075940 0.489641590 0.722351860 H7 H 0.719438770 1.247129260 1.381933860 H8 H 0.067246810 0.541594160 0.629256890 H9 H 0.729095900 1.209113430 1.444614730 H10 H 0.787552560 1.262249440 1.349400350 H11 H 0.132502080 0.558505960 0.602721190 H12 H 0.685979880 1.067716130 1.071597500 H13 H 0.389780880 1.193428650 1.182646250 H14 H 0.525517150 0.921897290 1.332916100 H15 H 0.035077030 0.831347020 0.823777560 H16 H 0.167559190 0.566322620 0.970450630 H17 H 0.324185250 0.708647260 0.715384610 O1 O 0.755423130 1.190573540 1.520951910 O2 O 0.868964680 1.293750450 1.336045080 O3 O 0.659388680 1.382708220 1.414614360 #END data_TH1_00573 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,+y,1/2-z 4 1/2-x,1/2-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,-y,1/2+z 8 1/2+x,1/2+y,1/2-z _cell_length_a 39.4706 _cell_length_b 6.9217 _cell_length_c 24.8474 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.909404030 0.270862130 0.632382560 C2 C 1.033520830 -0.121595510 0.692815710 C3 C 0.839095890 -0.014100250 0.738995190 C4 C 0.972187680 0.290020550 0.662204280 C5 C 1.001879230 0.189393630 0.676688950 C6 C 0.794914830 0.195459760 0.804203820 C7 C 0.883625490 -0.017884350 0.672326190 C8 C 0.815533100 -0.121858550 0.774764960 C9 C 1.002358480 -0.013905910 0.677610710 C10 C 0.839250730 0.189199460 0.737836860 C11 C 1.060231860 0.195782610 0.704480940 C12 C 0.972744410 -0.115783350 0.663859370 C13 C 0.901239480 0.182143090 0.577602080 C14 C 0.861700460 0.289888930 0.703754410 C15 C 0.909625330 -0.104934980 0.633776110 C16 C 0.943741970 -0.017813850 0.649714320 C17 C 0.887201960 0.177959800 0.483571800 C18 C 0.943602540 0.186364490 0.648947280 C19 C 0.894279780 0.282251460 0.531002800 C20 C 0.883520560 0.186293130 0.671548310 C21 C 0.879809270 -0.136917890 0.433977890 C22 C 0.861695470 -0.115915250 0.705614900 C23 C 0.894443180 -0.123586790 0.531996790 C24 C 0.901355100 -0.022038520 0.578328360 C25 C 0.887236030 -0.025382610 0.483747000 C26 C 0.873135830 0.177129360 0.389399290 C27 C 0.793472600 0.000260020 0.807250670 C28 C 1.062394040 0.000587210 0.706175540 C29 C 0.872758100 -0.018318410 0.386822880 N1 N 0.816981990 0.289001090 0.770733420 N2 N 1.031058690 0.289260050 0.690253730 N3 N 0.880097040 0.274210320 0.436030280 H1 H 0.909310910 0.428394840 0.631800860 H2 H 0.817135830 0.434463920 0.769839040 H3 H 0.972083680 0.446934280 0.661621260 H4 H 1.030657890 0.434722260 0.689569870 H5 H 0.973937430 -0.272193960 0.664967120 H6 H 0.861616750 0.446802730 0.703161650 H7 H 0.909717680 -0.262229280 0.634361230 H8 H 0.894186840 0.439166280 0.530437960 H9 H 0.860948030 -0.272328600 0.707443890 H10 H 0.894268200 -0.280133830 0.530802190 H11 H 0.880086090 0.419711230 0.435997410 H12 H 0.867156070 -0.090917210 0.349319870 H13 H 1.085841190 -0.069114210 0.717594310 H14 H 0.775732490 -0.069491480 0.834138940 H15 H 1.081409220 0.288913500 0.714260350 H16 H 0.778731550 0.288544410 0.828018270 H17 H 0.867962370 0.267632170 0.354798280 O1 O 0.815017490 -0.299080250 0.776364330 O2 O 0.879705860 -0.314239610 0.433311760 O3 O 1.034444940 -0.298815130 0.693878530 #END data_TH1_00574 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 32.3502 _cell_length_b 11.4213 _cell_length_c 44.2924 _cell_angle_alpha 90.0 _cell_angle_beta 20.9241 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.468115180 0.471624050 0.704576780 C2 C 0.167048470 0.656832370 0.816713730 C3 C 0.219549690 0.424469580 0.945804060 C4 C 0.392612130 0.463095550 0.701073060 C5 C 0.318203940 0.510561560 0.729769530 C6 C 0.201224370 0.212936770 0.989332030 C7 C 0.311595410 0.540572420 0.844266020 C8 C 0.131926160 0.414424630 1.030036850 C9 C 0.245868110 0.606033680 0.786025930 C10 C 0.291984380 0.329700550 0.888929420 C11 C 0.243940300 0.507949760 0.729714270 C12 C 0.248737730 0.653656160 0.813360960 C13 C 0.535910600 0.579635430 0.668381290 C14 C 0.374786610 0.340211940 0.809212220 C15 C 0.335263420 0.648090480 0.808554300 C16 C 0.321301370 0.607439940 0.785422340 C17 C 0.703658530 0.694818060 0.565889150 C18 C 0.393508930 0.511562920 0.728927770 C19 C 0.654483760 0.588279240 0.589733690 C20 C 0.383804550 0.444731440 0.787740430 C21 C 0.683683770 0.903787950 0.597065910 C22 C 0.230831830 0.530155210 0.922042880 C23 C 0.511930950 0.779467880 0.701459660 C24 C 0.463783900 0.675551970 0.724841320 C25 C 0.632814130 0.791000650 0.621512660 C26 C 0.872828850 0.808577970 0.462330160 C27 C 0.128967140 0.300611980 1.046917840 C28 C 0.172259050 0.599629590 0.783776050 C29 C 0.809674340 0.904330290 0.512769380 N1 N 0.280677540 0.225803520 0.912491160 N2 N 0.315171160 0.463862740 0.702994340 N3 N 0.822591360 0.706422060 0.487257240 H1 H 0.523802050 0.397646600 0.660992900 H2 H 0.332597440 0.158107370 0.871696320 H3 H 0.448091880 0.389406390 0.657662190 H4 H 0.366998250 0.395547180 0.662744640 H5 H 0.191994690 0.727106750 0.856673300 H6 H 0.430273320 0.266548070 0.765778970 H7 H 0.279653720 0.721950010 0.852077620 H8 H 0.709927110 0.514572920 0.546338080 H9 H 0.173790260 0.601458860 0.967244500 H10 H 0.459783660 0.855114730 0.742818690 H11 H 0.873117550 0.637487340 0.447558190 H12 H 0.851979720 0.983890130 0.491230050 H13 H 0.116919480 0.632510820 0.803752700 H14 H 0.067015970 0.287710610 1.107183640 H15 H 0.249014710 0.464353030 0.704574580 H16 H 0.200296290 0.127807770 1.000741860 H17 H 0.966483170 0.807327650 0.399527350 O1 O 0.067950840 0.496034580 1.080516050 O2 O 0.623383840 0.988641650 0.644674840 O3 O 0.103297140 0.740037070 0.865789470 #END data_TH1_00575 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,1/2+y,1/2-z 4 1/2-x,-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,1/2-y,1/2+z 8 1/2+x,+y,1/2-z _cell_length_a 13.2032 _cell_length_b 35.888 _cell_length_c 14.8707 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.216417920 0.624609890 0.422396790 C2 C 0.382145880 0.500806360 0.219484350 C3 C 0.339366970 0.716413720 0.270248990 C4 C 0.188153440 0.562165770 0.338775650 C5 C 0.231269810 0.532544270 0.289638010 C6 C 0.216642840 0.774354190 0.209320000 C7 C 0.356315900 0.658151660 0.350157080 C8 C 0.386884240 0.747169960 0.218191090 C9 C 0.335822200 0.531897610 0.271230710 C10 C 0.234800540 0.716344030 0.288657130 C11 C 0.210868170 0.474503400 0.210863640 C12 C 0.396964680 0.561273690 0.302567410 C13 C 0.280838990 0.624526160 0.507728450 C14 C 0.190549700 0.687037550 0.338097720 C15 C 0.409874760 0.624076670 0.389264260 C16 C 0.355014040 0.590207790 0.350532730 C17 C 0.314991270 0.624611240 0.666339460 C18 C 0.249910800 0.590516490 0.368561620 C19 C 0.245033000 0.624712330 0.594700540 C20 C 0.251211710 0.658421690 0.368182690 C21 C 0.494358790 0.624213570 0.724387870 C22 C 0.399374790 0.686779400 0.301895440 C23 C 0.454128470 0.624136240 0.559782730 C24 C 0.385960280 0.624236500 0.489778770 C25 C 0.419866880 0.624322490 0.649389620 C26 C 0.347462730 0.624708980 0.825469820 C27 C 0.316608090 0.776113120 0.189318250 C28 C 0.310754220 0.472189140 0.190878850 C29 C 0.449200610 0.624434850 0.813818440 N1 N 0.175939470 0.745544620 0.257423260 N2 N 0.171286000 0.503601020 0.258694510 N3 N 0.281497390 0.624797890 0.754591190 H1 H 0.135320830 0.624834190 0.436282090 H2 H 0.101136070 0.745438240 0.270673800 H3 H 0.107377710 0.562400640 0.352618830 H4 H 0.096494010 0.504121820 0.271938570 H5 H 0.477159600 0.559957090 0.287275790 H6 H 0.109774190 0.687249170 0.351944430 H7 H 0.490847830 0.623854050 0.375393480 H8 H 0.164249370 0.624938250 0.608508110 H9 H 0.479614740 0.687654550 0.286605490 H10 H 0.535321710 0.623918150 0.548982630 H11 H 0.206422620 0.625004810 0.766563450 H12 H 0.499426500 0.624374610 0.871273260 H13 H 0.339770970 0.448807630 0.152906070 H14 H 0.346524870 0.799278040 0.151123930 H15 H 0.156697660 0.453515530 0.190201610 H16 H 0.163288240 0.795588660 0.188452450 H17 H 0.312532100 0.624875630 0.891375900 O1 O 0.477903050 0.747731820 0.201426920 O2 O 0.586094180 0.623974190 0.710997830 O3 O 0.473131730 0.499741840 0.202721250 #END data_TH1_00576 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,-z _cell_length_a 11.2735 _cell_length_b 25.7104 _cell_length_c 14.7927 _cell_angle_alpha 136.5724 _cell_angle_beta 65.359 _cell_angle_gamma 143.5019 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.659842850 0.337685950 0.378428490 C2 C 0.419358100 -0.061563840 -0.209895610 C3 C 0.104199530 0.114185920 0.447331690 C4 C 0.762443850 0.247274390 0.191467850 C5 C 0.697963350 0.148303720 0.047300370 C6 C 0.155940290 0.173499830 0.688176640 C7 C 0.266022330 0.161015250 0.310026400 C8 C -0.094641000 0.033004890 0.464193840 C9 C 0.489168170 0.043368380 -0.057530670 C10 C 0.314487070 0.218843410 0.550201520 C11 C 0.781517890 0.058373730 -0.132270010 C12 C 0.345135600 0.038444960 -0.016531650 C13 C 0.619979280 0.375085650 0.361319420 C14 C 0.501907700 0.295188230 0.533130680 C15 C 0.273002550 0.144766750 0.186731220 C16 C 0.407785070 0.134950450 0.124126070 C17 C 0.703461480 0.514502000 0.407274930 C18 C 0.617938960 0.239799110 0.228339370 C19 C 0.766182780 0.496062230 0.436022020 C20 C 0.476254060 0.265845600 0.414132440 C21 C 0.426714940 0.429265980 0.272609550 C22 C 0.083282360 0.086610580 0.326868730 C23 C 0.348896810 0.288489560 0.229259670 C24 C 0.409826370 0.270313460 0.257180490 C25 C 0.494685360 0.410984740 0.303841940 C26 C 0.790502420 0.655841800 0.455029710 C27 C -0.050780070 0.071598740 0.593338290 C28 C 0.583293130 -0.045094840 -0.238254540 C29 C 0.592392780 0.560475890 0.357018160 N1 N 0.334555530 0.245742840 0.668635130 N2 N 0.839334300 0.152872130 0.006640180 N3 N 0.846577750 0.634942390 0.480513320 H1 H 0.822001140 0.418553930 0.458788260 H2 H 0.485179800 0.320674910 0.742108600 H3 H 0.923948040 0.327840160 0.271546980 H4 H 0.988648340 0.228042120 0.081828770 H5 H 0.185577290 -0.043612510 -0.099767310 H6 H 0.663462310 0.375748130 0.613147220 H7 H 0.111083270 0.064015890 0.106494810 H8 H 0.927686970 0.576593270 0.516066440 H9 H -0.080841790 0.005406000 0.249633770 H10 H 0.189402350 0.210798630 0.150318090 H11 H 0.995879660 0.708874910 0.554478300 H12 H 0.552908570 0.580069290 0.339317430 H13 H 0.542413860 -0.118267330 -0.347140920 H14 H -0.188758900 0.016313610 0.611816900 H15 H 0.905387530 0.072264220 -0.151283450 H16 H 0.191727430 0.203611580 0.784694420 H17 H 0.915641310 0.753885340 0.518731960 O1 O -0.279394630 -0.058671460 0.375675790 O2 O 0.245398600 0.340238270 0.182864890 O3 O 0.237993870 -0.153870980 -0.302865770 #END data_TH1_00577 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,1/2+y,1/2-z 4 1/2-x,-y,1/2+z _cell_length_a 10.8636 _cell_length_b 21.6107 _cell_length_c 10.007 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.701075690 0.466720310 0.177602530 C2 C 0.991453430 0.318319020 0.543372420 C3 C 0.436022600 0.542828660 0.453322680 C4 C 0.914598540 0.435976340 0.271639890 C5 C 0.982001340 0.399105660 0.361967210 C6 C 0.388256590 0.669477700 0.463269080 C7 C 0.547572740 0.457257130 0.356143620 C8 C 0.343440760 0.565838100 0.550845570 C9 C 0.921349620 0.357442220 0.447710520 C10 C 0.498559810 0.583773210 0.367561380 C11 C 1.176973560 0.368231170 0.454209520 C12 C 0.792211890 0.353036900 0.442152010 C13 C 0.626769570 0.418071520 0.101710670 C14 C 0.586159010 0.561441530 0.275454420 C15 C 0.586765850 0.390076770 0.335029780 C16 C 0.726275840 0.388987880 0.354060200 C17 C 0.544689410 0.365091720 -0.089485240 C18 C 0.788318910 0.430639990 0.268494060 C19 C 0.617501420 0.412865300 -0.035069320 C20 C 0.609718950 0.498871320 0.270580790 C21 C 0.405293830 0.272737100 -0.061722640 C22 C 0.462100320 0.479136060 0.445974370 C23 C 0.493616780 0.329811080 0.133894810 C24 C 0.564635110 0.376411730 0.187182160 C25 C 0.482341730 0.323298710 -0.005488980 C26 C 0.463494920 0.312730170 -0.282357060 C27 C 0.324935950 0.632626260 0.548477720 C28 C 1.124368850 0.327288910 0.539299960 C29 C 0.401207220 0.271039000 -0.207253780 N1 N 0.472704960 0.646429100 0.375026780 N2 N 1.109091290 0.403350510 0.367686050 N3 N 0.533411240 0.358572620 -0.226614860 H1 H 0.748993780 0.498851000 0.111614180 H2 H 0.517559460 0.675642550 0.313566120 H3 H 0.962291900 0.467988170 0.205895980 H4 H 1.152297750 0.433195150 0.306248270 H5 H 0.748277700 0.320532070 0.509471340 H6 H 0.633911820 0.593428910 0.209705660 H7 H 0.538920020 0.357998200 0.400926190 H8 H 0.665236790 0.444880100 -0.100770570 H9 H 0.412394380 0.448828830 0.513344310 H10 H 0.444466370 0.296901420 0.195831400 H11 H 0.578102180 0.388529070 -0.286528570 H12 H 0.346650690 0.235301660 -0.254340170 H13 H 1.180590340 0.300169870 0.606577160 H14 H 0.258714210 0.652264390 0.617139280 H15 H 1.275534780 0.375520810 0.449739060 H16 H 0.375751440 0.719182140 0.460060180 H17 H 0.461567160 0.312200070 -0.390573760 O1 O 0.287969740 0.530883980 0.626488380 O2 O 0.350186910 0.235847770 0.009837340 O3 O 0.940264200 0.281733430 0.618974860 #END data_TH1_00578 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 6.9216 _cell_length_b 24.7901 _cell_length_c 20.182 _cell_angle_alpha 90.0 _cell_angle_beta 66.4775 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.408083170 0.841332230 0.130970780 C2 C 0.288121750 0.967127160 -0.091933370 C3 C 0.110646730 0.692561670 0.112135920 C4 C 0.566013010 0.901708670 0.017149310 C5 C 0.530549230 0.931899760 -0.036146180 C6 C 0.313563860 0.593537980 0.098873460 C7 C 0.114203650 0.789406490 0.124733760 C8 C -0.001346630 0.642887910 0.105885950 C9 C 0.327433680 0.935406800 -0.036012620 C10 C 0.314605580 0.689996700 0.111425030 C11 C 0.665903910 0.988164000 -0.141916530 C12 C 0.159698750 0.908319270 0.018134370 C13 C 0.247927410 0.866092560 0.200517160 C14 C 0.419312110 0.737359170 0.117399180 C15 C 0.031164320 0.847169110 0.132415070 C16 C 0.194018540 0.878832290 0.070192030 C17 C 0.122244350 0.906037760 0.318657370 C18 C 0.398763140 0.875642900 0.069442890 C19 C 0.288618710 0.884141450 0.258195380 C20 C 0.318995350 0.786267130 0.123951070 C21 C -0.259146400 0.932453950 0.383625450 C22 C 0.012246330 0.743137750 0.118900130 C23 C -0.119089790 0.890662470 0.260396010 C24 C 0.043096440 0.869276990 0.201340690 C25 C -0.082451490 0.909442450 0.320164950 C26 C -0.000256010 0.945976770 0.436957220 C27 C 0.117515030 0.593190570 0.099193150 C28 C 0.474644280 0.993176190 -0.144870690 C29 C -0.200551560 0.950412340 0.441854740 N1 N 0.411043570 0.640166890 0.104759090 N2 N 0.695318420 0.958589240 -0.089510310 N3 N 0.157822580 0.924546300 0.377558000 H1 H 0.566088040 0.838883480 0.130363180 H2 H 0.556984000 0.638425890 0.104263790 H3 H 0.723374060 0.899257620 0.016562600 H4 H 0.840524410 0.956022010 -0.089504410 H5 H 0.005257000 0.911810130 0.016737400 H6 H 0.576697940 0.734939570 0.116796310 H7 H -0.126598040 0.849610760 0.133018000 H8 H 0.446018660 0.881693170 0.257574910 H9 H -0.144781140 0.743747410 0.119272840 H10 H -0.278400910 0.893843980 0.263230090 H11 H 0.304410770 0.922070370 0.376363570 H12 H -0.322170790 0.967549990 0.489584320 H13 H 0.456457760 1.016863270 -0.187020290 H14 H 0.044620340 0.555623640 0.094435290 H15 H 0.806232860 1.007221900 -0.180753340 H16 H 0.404269560 0.557031150 0.093951400 H17 H 0.046245180 0.959095410 0.479653870 O1 O -0.179185480 0.644284520 0.106377290 O2 O -0.438724900 0.935756550 0.385982880 O3 O 0.112199920 0.970662350 -0.092753520 #END data_TH1_00579 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,1/2+y,1/2-z 4 1/2-x,-y,1/2+z _cell_length_a 18.0879 _cell_length_b 14.9691 _cell_length_c 13.1239 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.750018530 0.827722020 0.891229450 C2 C 0.750020760 0.533690110 0.603477540 C3 C 0.566976310 0.980931990 0.773493020 C4 C 0.750025080 0.657210350 0.857768860 C5 C 0.750019480 0.587543670 0.785459500 C6 C 0.452556510 1.038535570 0.899699550 C7 C 0.682610760 0.902229400 0.753141300 C8 C 0.505634700 1.033505370 0.727723660 C9 C 0.750020980 0.606597910 0.680438310 C10 C 0.567683330 0.960423100 0.878152240 C11 C 0.749978260 0.430191790 0.748475940 C12 C 0.750020720 0.696315560 0.648412430 C13 C 0.817381510 0.882115050 0.858358310 C14 C 0.626139300 0.910535320 0.920741960 C15 C 0.750013260 0.864725440 0.697556650 C16 C 0.750023110 0.764396460 0.718877420 C17 C 0.932329170 0.960486070 0.878145030 C18 C 0.750026950 0.744343670 0.824117230 C19 C 0.873885630 0.910576980 0.920736210 C20 C 0.682650480 0.882096600 0.858360670 C21 C 0.994368200 1.033569630 0.727711590 C22 C 0.625512790 0.950931150 0.711706730 C23 C 0.874504880 0.950960300 0.711700020 C24 C 0.817416370 0.902245730 0.753137390 C25 C 0.933034260 0.980986490 0.773483990 C26 C 1.047430950 1.038652450 0.899694520 C27 C 0.448521700 1.060525710 0.799745150 C28 C 0.749980740 0.443916240 0.646466740 C29 C 1.051463070 1.060633990 0.799737730 N1 N 0.509999630 0.990035640 0.938764330 N2 N 0.750001990 0.499188060 0.816747810 N3 N 0.989999430 0.990132350 0.938760830 H1 H 0.750017270 0.812210070 0.972416230 H2 H 0.510618770 0.975285380 1.013631330 H3 H 0.750021520 0.641788700 0.938644140 H4 H 0.749996680 0.485708620 0.891930680 H5 H 0.750013810 0.708758750 0.567043580 H6 H 0.626161260 0.895068180 1.001606010 H7 H 0.750008480 0.880213460 0.616492510 H8 H 0.873865070 0.895119560 1.001602600 H9 H 0.623341300 0.967827370 0.631444820 H10 H 0.876670970 0.967851750 0.631436600 H11 H 0.989381600 0.975387630 1.013629310 H12 H 1.097625630 1.099108090 0.771139410 H13 H 0.749958260 0.387917960 0.594390160 H14 H 0.402342940 1.098970660 0.771145810 H15 H 0.749958760 0.363997980 0.781817790 H16 H 0.410665310 1.058009230 0.954336600 H17 H 1.089310240 1.058156860 0.954334240 O1 O 0.504004120 1.052050430 0.636644010 O2 O 0.995977170 1.052152360 0.636641330 O3 O 0.749998070 0.548931920 0.511576820 #END data_TH1_00580 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,1/2+y,1/2-z 4 1/2-x,-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,1/2-y,1/2+z 8 1/2+x,+y,1/2-z _cell_length_a 24.5295 _cell_length_b 22.2344 _cell_length_c 11.0101 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.643510350 0.282737230 0.819335150 C2 C 0.704370930 0.515128340 0.622289940 C3 C 0.563348090 0.339668550 1.148574470 C4 C 0.644292240 0.357047900 0.638198360 C5 C 0.659777010 0.413983330 0.593584700 C6 C 0.459782580 0.297957410 1.209939070 C7 C 0.639333400 0.340355230 1.009052750 C8 C 0.538174020 0.361181900 1.263501010 C9 C 0.687829070 0.454962480 0.668336770 C10 C 0.535778050 0.299138460 1.071957790 C11 C 0.662047730 0.485340090 0.429511660 C12 C 0.700260230 0.438351880 0.788519290 C13 C 0.697844660 0.257886540 0.864934600 C14 C 0.560043290 0.279028630 0.963198740 C15 C 0.695323040 0.357663690 0.959356310 C16 C 0.685177290 0.382803300 0.832218440 C17 C 0.770262030 0.186109000 0.887949210 C18 C 0.657025960 0.342069830 0.756195110 C19 C 0.719355700 0.202235350 0.838179420 C20 C 0.611206730 0.299647640 0.932928690 C21 C 0.852451750 0.209696980 1.016852810 C22 C 0.615587750 0.359932170 1.115170720 C23 C 0.775700890 0.282757560 0.989508480 C24 C 0.726019580 0.298572430 0.941019320 C25 C 0.798740180 0.226205220 0.963844100 C26 C 0.842313030 0.113555890 0.909764990 C27 C 0.484063970 0.336873060 1.287596870 C28 C 0.689074890 0.526802980 0.496567610 C29 C 0.871781950 0.149975500 0.983341500 N1 N 0.484372600 0.279277340 1.105068880 N2 N 0.647588200 0.430461180 0.475361670 N3 N 0.793033560 0.130484030 0.862863120 H1 H 0.621788460 0.251329560 0.760640320 H2 H 0.464719880 0.250276920 1.050112430 H3 H 0.622653630 0.325750780 0.579765630 H4 H 0.627510920 0.401070290 0.422037130 H5 H 0.721882170 0.470909130 0.843747750 H6 H 0.538421890 0.247744470 0.904705920 H7 H 0.717008200 0.389025950 1.017964960 H8 H 0.697706810 0.170959920 0.779718210 H9 H 0.635737170 0.391113910 1.176105520 H10 H 0.798639700 0.312597350 1.048248730 H11 H 0.772585300 0.101864380 0.808536810 H12 H 0.910642640 0.135281300 1.019025800 H13 H 0.699945850 0.569833760 0.457685850 H14 H 0.463545100 0.350807800 1.369864750 H15 H 0.650350400 0.493200100 0.335982500 H16 H 0.419609550 0.279426570 1.226304660 H17 H 0.856007890 0.069051070 0.883874810 O1 O 0.561546180 0.396525990 1.331498430 O2 O 0.877906370 0.244019760 1.083253790 O3 O 0.728836800 0.551492070 0.686053240 #END data_TH1_00581 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 16.5383 _cell_length_b 30.149 _cell_length_c 10.5361 _cell_angle_alpha 90.0 _cell_angle_beta 30.7863 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.300179900 0.141348990 0.833757740 C2 C -0.002667140 0.085455280 1.709254110 C3 C -0.098342750 0.200507100 1.180204570 C4 C 0.296468860 0.140010790 1.084525290 C5 C 0.219383890 0.125808430 1.299926480 C6 C -0.081180510 0.285477140 1.053678170 C7 C 0.027173790 0.140382200 1.124017530 C8 C -0.240315760 0.218815100 1.307122060 C9 C 0.079656390 0.100621110 1.481361320 C10 C 0.042072770 0.225307590 0.999945090 C11 C 0.208037480 0.123175110 1.543172700 C12 C 0.017658940 0.089761900 1.444996180 C13 C 0.323058960 0.097630070 0.731954690 C14 C 0.175995200 0.207613660 0.880742960 C15 C 0.042063910 0.094833690 1.166321930 C16 C 0.092730020 0.103596310 1.234885000 C17 C 0.463210640 0.041251410 0.427891510 C18 C 0.232976120 0.128869690 1.054112000 C19 C 0.462122280 0.082562730 0.492083320 C20 C 0.167453510 0.165635740 0.943314970 C21 C 0.324135370 -0.027874530 0.540427330 C22 C -0.103417630 0.157704720 1.240160820 C23 C 0.184149960 0.032025260 0.849562530 C24 C 0.182863910 0.072338600 0.912545510 C25 C 0.324425690 0.015738070 0.605948670 C26 C 0.605859040 -0.014786650 0.120415320 C27 C -0.219719380 0.263396200 1.228478040 C28 C 0.073423730 0.098890870 1.724629650 C29 C 0.476636320 -0.040939540 0.282575040 N1 N 0.046709290 0.267420720 0.941336860 N2 N 0.280095730 0.136453190 1.336251490 N3 N 0.601076610 0.025140120 0.188290240 H1 H 0.408377020 0.160849760 0.694354060 H2 H 0.147303540 0.285107300 0.812298830 H3 H 0.404241080 0.159436740 0.945626440 H4 H 0.380082140 0.154480400 1.206195900 H5 H -0.090073190 0.070339100 1.588116880 H6 H 0.283792940 0.227025830 0.741875440 H7 H -0.065976620 0.075365450 1.305525010 H8 H 0.569871700 0.101996540 0.353267330 H9 H -0.213252350 0.139463630 1.379678810 H10 H 0.079324260 0.011594640 0.982284540 H11 H 0.700242800 0.043451190 0.061183690 H12 H 0.484213080 -0.072359280 0.223195190 H13 H 0.019232360 0.088892440 1.886154210 H14 H -0.318790320 0.278585870 1.313982380 H15 H 0.266272510 0.133459670 1.551327420 H16 H -0.063660430 0.318611350 0.992884250 H17 H 0.720129390 -0.023935470 -0.071823190 O1 O -0.363846060 0.197718540 1.464823510 O2 O 0.204350100 -0.050605480 0.692987880 O3 O -0.124635120 0.063481020 1.869624490 #END data_TH1_00582 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 18.9549 _cell_length_b 14.9612 _cell_length_c 13.1262 _cell_angle_alpha 90.0 _cell_angle_beta 70.1666 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.248897910 0.423225130 0.416504260 C2 C 0.250625830 0.717005230 0.127420830 C3 C 0.433036200 0.267615500 0.208039690 C4 C 0.250211060 0.593773470 0.382095980 C5 C 0.250616890 0.663374770 0.309473580 C6 C 0.548928310 0.208803910 0.277042290 C7 C 0.316336220 0.347695620 0.245236360 C8 C 0.494720080 0.214228720 0.131880850 C9 C 0.250209900 0.644167560 0.204704660 C10 C 0.432735560 0.288285960 0.312793880 C11 C 0.251862170 0.820751590 0.271599930 C12 C 0.249398000 0.554362690 0.173245300 C13 C 0.180041770 0.369557350 0.417771400 C14 C 0.373949250 0.338947370 0.384346090 C15 C 0.248140210 0.385938620 0.223303520 C16 C 0.249004060 0.486345380 0.244014940 C17 C 0.062844750 0.292534760 0.495625740 C18 C 0.249414340 0.506552000 0.348999030 C19 C 0.122639400 0.341835210 0.508564160 C20 C 0.316710690 0.367982660 0.350217570 C21 C -0.001043080 0.219943510 0.376927210 C22 C 0.373757460 0.298238430 0.175511760 C23 C 0.121184040 0.301153500 0.300353460 C24 C 0.179591640 0.349273310 0.312826030 C25 C 0.061713040 0.271889480 0.391577720 C26 C -0.054502760 0.215721120 0.575316560 C27 C 0.552603610 0.186618580 0.175326660 C28 C 0.251505080 0.806880870 0.169808350 C29 C -0.059010360 0.193639790 0.477643390 N1 N 0.491149670 0.258060000 0.344574510 N2 N 0.251433870 0.751815720 0.340195410 N3 N 0.004245570 0.263639050 0.585250400 H1 H 0.249219040 0.438855700 0.497491410 H2 H 0.490820240 0.272927200 0.419565850 H3 H 0.250533060 0.609313250 0.462771430 H4 H 0.251728210 0.765404530 0.415196530 H5 H 0.249109890 0.541802010 0.092054300 H6 H 0.374245700 0.354532970 0.465022850 H7 H 0.247825690 0.370332070 0.142435690 H8 H 0.122978900 0.357410550 0.589222010 H9 H 0.375631150 0.281198490 0.094366880 H10 H 0.118657800 0.284169620 0.221381960 H11 H 0.005170860 0.278486110 0.659623020 H12 H -0.106220370 0.155653810 0.472454480 H13 H 0.251863860 0.862834660 0.117463060 H14 H 0.599063220 0.147569860 0.123835330 H15 H 0.252504220 0.887022800 0.304500960 H16 H 0.591391800 0.188900280 0.310715240 H17 H -0.097014820 0.196777290 0.650996090 O1 O 0.496005910 0.195530720 0.040213530 O2 O -0.003043710 0.201246150 0.286893830 O3 O 0.250305810 0.701629970 0.035720470 #END data_TH1_00583 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 +x,-y,1/2+z 3 1/2+x,1/2+y,+z 4 1/2+x,1/2-y,1/2+z _cell_length_a 17.1716 _cell_length_b 14.7492 _cell_length_c 11.0897 _cell_angle_alpha 90.0 _cell_angle_beta 110.8327 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.167318880 0.298996900 0.147450270 C2 C 0.030028420 0.633692980 0.261209530 C3 C 0.251265450 0.175410210 0.524647620 C4 C 0.044237660 0.412145160 0.092634580 C5 C 0.013051960 0.493949230 0.123334320 C6 C 0.208648420 -0.002295800 0.560495060 C7 C 0.243309890 0.301115940 0.381147360 C8 C 0.282420750 0.137154830 0.657384130 C9 C 0.062243210 0.547298570 0.227922030 C10 C 0.201338650 0.123504530 0.418910140 C11 C -0.098560110 0.602040630 0.078326770 C12 C 0.143176850 0.517880440 0.301694250 C13 C 0.248299980 0.330398080 0.132909940 C14 C 0.172150390 0.160467490 0.293453240 C15 C 0.259496090 0.396359770 0.341262970 C16 C 0.173716060 0.438056950 0.271876200 C17 C 0.350412370 0.345805760 0.032194240 C18 C 0.123671120 0.385121920 0.166586540 C19 C 0.273432880 0.311503720 0.030712380 C20 C 0.193223410 0.248258740 0.275798180 C21 C 0.482208680 0.435116790 0.139062330 C22 C 0.271744810 0.264925840 0.503526160 C23 C 0.373526910 0.416729000 0.239458620 C24 C 0.298415760 0.383302840 0.238180330 C25 C 0.400910190 0.398578140 0.136431440 C26 C 0.451852640 0.360349270 -0.070382930 C27 C 0.256846260 0.043919610 0.666241960 C28 C -0.054537940 0.656464990 0.177526500 C29 C 0.503341240 0.411489370 0.026805780 N1 N 0.181285270 0.035432750 0.439996380 N2 N -0.066578340 0.523062460 0.050928470 N3 N 0.377526650 0.328046740 -0.069053750 H1 H 0.128676960 0.258180870 0.066208380 H2 H 0.145554540 -0.001585130 0.364198140 H3 H 0.005767250 0.371467550 0.011722210 H4 H -0.101668590 0.484780220 -0.023859160 H5 H 0.179463360 0.560472890 0.381578030 H6 H 0.133658300 0.119837050 0.212501260 H7 H 0.298076770 0.437110720 0.422388290 H8 H 0.234930340 0.270840620 -0.050191770 H9 H 0.310285180 0.303102210 0.586926090 H10 H 0.413836680 0.457553590 0.318256970 H11 H 0.341294260 0.290270760 -0.143538590 H12 H 0.561757160 0.436039320 0.022937840 H13 H -0.081582300 0.718539940 0.196748570 H14 H 0.277501940 0.012183870 0.760300200 H15 H -0.161445850 0.617839760 0.015124800 H16 H 0.189028820 -0.071592670 0.565180440 H17 H 0.466491290 0.342110410 -0.154533990 O1 O 0.326002440 0.181327060 0.750826960 O2 O 0.527140840 0.481238040 0.229079520 O3 O 0.071939080 0.681142350 0.352041700 #END data_TH1_00584 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 13.3264 _cell_length_b 26.1852 _cell_length_c 16.028 _cell_angle_alpha 90.0 _cell_angle_beta 84.7944 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.342479380 0.840780770 0.251737440 C2 C 0.073945720 0.999910060 0.389887590 C3 C 0.218367270 0.816076840 0.015644640 C4 C 0.318532730 0.930137770 0.319920990 C5 C 0.250827380 0.967933410 0.353016970 C6 C 0.340183940 0.816096650 -0.135222990 C7 C 0.202235590 0.824357700 0.166354930 C8 C 0.170472810 0.807297350 -0.063380480 C9 C 0.146072580 0.960329470 0.355130890 C10 C 0.322840790 0.824242150 0.014847130 C11 C 0.222698240 1.050541210 0.416435940 C12 C 0.109647470 0.914398890 0.323698840 C13 C 0.306970880 0.793963160 0.303094010 C14 C 0.367456860 0.832520690 0.090165380 C15 C 0.149198240 0.825791090 0.254914600 C16 C 0.175615710 0.877468780 0.291370780 C17 C 0.322100980 0.719919970 0.389461480 C18 C 0.280639780 0.885585430 0.289624530 C19 C 0.366953410 0.761643110 0.344685000 C20 C 0.307243680 0.832506100 0.164677960 C21 C 0.169479940 0.667485210 0.438721670 C22 C 0.158821190 0.816281900 0.092781930 C23 C 0.158315000 0.745054540 0.348586290 C24 C 0.201961240 0.785794560 0.304848570 C25 C 0.217623290 0.711355230 0.391713180 C26 C 0.338982910 0.645900440 0.475907800 C27 C 0.240285290 0.808010140 -0.138831650 C28 C 0.121203210 1.045641260 0.420318820 C29 C 0.239066220 0.635511290 0.480590620 N1 N 0.381246070 0.824020710 -0.061160510 N2 N 0.286451230 1.013177280 0.383976110 N3 N 0.380277380 0.686689390 0.431955450 H1 H 0.423501980 0.847065520 0.250402130 H2 H 0.455984250 0.829870540 -0.061584160 H3 H 0.399242840 0.936383060 0.318576670 H4 H 0.361434820 1.018538250 0.382396820 H5 H 0.028608910 0.909715490 0.326215170 H6 H 0.448158250 0.838782590 0.088865690 H7 H 0.068298080 0.819517820 0.256241860 H8 H 0.447656680 0.767912040 0.343337680 H9 H 0.078642570 0.809878820 0.091273020 H10 H 0.078126460 0.737413410 0.351535780 H11 H 0.455019200 0.692890090 0.430258700 H12 H 0.208670740 0.602937570 0.515868990 H13 H 0.072753460 1.075894240 0.446362070 H14 H 0.210075060 0.801861430 -0.198413670 H15 H 0.259167140 1.084221760 0.438737250 H16 H 0.393197030 0.816759220 -0.190594910 H17 H 0.391829430 0.622588400 0.506589810 O1 O 0.079519580 0.800119470 -0.063996110 O2 O 0.078527470 0.659361050 0.441419150 O3 O -0.017645380 0.994007240 0.392260150 #END data_TH1_00585 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,-y,1/2-z 3 -x,1/2+y,1/2-z 4 1/2-x,1/2-y,+z 5 -x,-y,-z 6 1/2-x,+y,1/2+z 7 +x,1/2-y,1/2+z 8 1/2+x,1/2+y,-z _cell_length_a 20.2498 _cell_length_b 21.9601 _cell_length_c 13.5476 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.582760030 0.522137250 0.651971340 C2 C 0.338208710 0.464533120 0.854256980 C3 C 0.713235160 0.393773690 0.793615980 C4 C 0.458525630 0.494648940 0.643105920 C5 C 0.400039510 0.480812480 0.694941000 C6 C 0.794308930 0.316566420 0.684124110 C7 C 0.631032550 0.473426140 0.798022540 C8 C 0.756992040 0.350663870 0.847347140 C9 C 0.399586650 0.479065820 0.798792650 C10 C 0.712469720 0.395849550 0.689784690 C11 C 0.284598460 0.455137250 0.692532440 C12 C 0.458412290 0.491332190 0.850397060 C13 C 0.602544900 0.582898750 0.698229670 C14 C 0.670785250 0.436918310 0.639602500 C15 C 0.583237100 0.519194230 0.843930200 C16 C 0.515541620 0.504842430 0.799929430 C17 C 0.636156070 0.687741050 0.701970640 C18 C 0.515320470 0.506450720 0.695633950 C19 C 0.618935590 0.635233960 0.647882380 C20 C 0.630744970 0.475050050 0.693728580 C21 C 0.654694640 0.741881830 0.863677410 C22 C 0.671751490 0.433314660 0.846875750 C23 C 0.619632050 0.632625540 0.855195120 C24 C 0.602815170 0.581334150 0.802527080 C25 C 0.636619610 0.686794160 0.805848750 C26 C 0.669823500 0.792753650 0.704000990 C27 C 0.797432240 0.312261290 0.783746690 C28 C 0.280797030 0.452711830 0.792269220 C29 C 0.671251220 0.794904330 0.803892900 N1 N 0.753347210 0.356879920 0.637571610 N2 N 0.342077500 0.468707010 0.644357160 N3 N 0.652902580 0.741112280 0.653610170 H1 H 0.582560570 0.523368130 0.571502860 H2 H 0.752720110 0.358443510 0.563281770 H3 H 0.458349060 0.495877950 0.562953420 H4 H 0.342515840 0.469978610 0.570049680 H5 H 0.456432970 0.489618580 0.930308370 H6 H 0.670569870 0.438160310 0.559450660 H7 H 0.583437180 0.517960310 0.924276790 H8 H 0.618736270 0.636443520 0.567729220 H9 H 0.673500580 0.430596760 0.926725930 H10 H 0.620469300 0.633378860 0.935190290 H11 H 0.652538590 0.741686640 0.579278980 H12 H 0.684852030 0.836456870 0.841620820 H13 H 0.234586370 0.441843600 0.828215870 H14 H 0.830348740 0.279894380 0.818388250 H15 H 0.242481190 0.446501820 0.645271740 H16 H 0.823967080 0.288426520 0.635679920 H17 H 0.681962030 0.831672980 0.658356080 O1 O 0.758360720 0.348151000 0.937838040 O2 O 0.655412650 0.741968260 0.954276490 O3 O 0.336811190 0.462767020 0.944793260 #END data_TH1_00586 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 +x,-y,1/2+z 3 1/2+x,1/2+y,+z 4 1/2+x,1/2-y,1/2+z _cell_length_a 18.8219 _cell_length_b 14.9035 _cell_length_c 13.1292 _cell_angle_alpha 90.0 _cell_angle_beta 71.8176 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.140964260 0.826988040 0.660552580 C2 C 0.388817430 1.032604770 0.713021940 C3 C -0.043722230 0.981563520 0.861039920 C4 C 0.266494850 0.909660850 0.574839530 C5 C 0.325780690 0.959517110 0.590867200 C6 C -0.159357410 1.039887410 0.786716910 C7 C 0.073047250 0.902076300 0.829033990 C8 C -0.105625420 1.034565470 0.934551720 C9 C 0.326594930 0.980082040 0.695127750 C10 C -0.043098760 0.960995800 0.756134860 C11 C 0.442432370 1.037531190 0.517083080 C12 C 0.267318920 0.950180580 0.783434610 C13 C 0.140744620 0.743226590 0.727716800 C14 C 0.015881730 0.910676910 0.687117980 C15 C 0.141138790 0.864116730 0.854078520 C16 C 0.209408080 0.901516710 0.767944440 C17 C 0.140263120 0.585729820 0.766540350 C18 C 0.209275090 0.881316860 0.662821170 C19 C 0.140461730 0.655715800 0.694187620 C20 C 0.072991830 0.881879590 0.723875640 C21 C 0.140148470 0.531607150 0.948486700 C22 C 0.015433500 0.951192450 0.896285010 C23 C 0.140649060 0.694955030 0.903382450 C24 C 0.140839250 0.763347850 0.832877190 C25 C 0.140356170 0.604848550 0.871481400 C26 C 0.139763790 0.427679560 0.803695880 C27 C -0.163347450 1.061951670 0.888429290 C28 C 0.446617070 1.059567430 0.615131850 C29 C 0.139837630 0.441446850 0.905633640 N1 N -0.101389880 0.990978490 0.721674680 N2 N 0.384182180 0.989051770 0.504119280 N3 N 0.139967040 0.496991320 0.735375990 H1 H 0.140889550 0.811427540 0.579427080 H2 H -0.100830530 0.976183120 0.646581540 H3 H 0.266397410 0.894149150 0.494045960 H4 H 0.383482820 0.974264570 0.429589350 H5 H 0.269591340 0.967122360 0.862651530 H6 H 0.015830980 0.895161650 0.606304250 H7 H 0.141210710 0.879660140 0.935080960 H8 H 0.140382340 0.640239440 0.613377210 H9 H 0.013307180 0.968138590 0.977475990 H10 H 0.140708010 0.707440030 0.984694720 H11 H 0.139900110 0.483466070 0.660250170 H12 H 0.139664680 0.385193720 0.957754300 H13 H 0.493437170 1.098003660 0.622751110 H14 H -0.209944370 1.100735710 0.937908470 H15 H 0.484830980 1.056950930 0.443473770 H16 H -0.201697530 1.059627190 0.751078180 H17 H 0.139535470 0.361200880 0.770454820 O1 O -0.107173240 1.053208740 1.026286050 O2 O 0.140202050 0.546897930 1.040330240 O3 O 0.390533700 1.051242520 0.803291930 #END data_TH1_00587 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,1/2+z 3 1/2-x,1/2+y,1/2+z 4 1/2+x,1/2-y,+z _cell_length_a 15.8589 _cell_length_b 10.4833 _cell_length_c 16.3844 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.336910690 0.381793540 0.643424640 C2 C 0.193534780 -0.105552790 0.549630720 C3 C 0.117496570 0.558900150 0.750080000 C4 C 0.344612310 0.135034650 0.645252430 C5 C 0.307824980 0.018454480 0.621294180 C6 C 0.123217690 0.670089790 0.904523580 C7 C 0.188370020 0.446773340 0.641088160 C8 C 0.039447250 0.618269830 0.783047080 C9 C 0.232906740 0.016796910 0.575251400 C10 C 0.192861340 0.558450960 0.795445840 C11 C 0.310745940 -0.210902240 0.620451880 C12 C 0.195060240 0.133293560 0.553369670 C13 C 0.345968030 0.450604440 0.561706200 C14 C 0.266502050 0.501894480 0.763577100 C15 C 0.198413360 0.381337030 0.558348930 C16 C 0.230873200 0.247166680 0.576701830 C17 C 0.415673720 0.568274840 0.455590790 C18 C 0.306122080 0.247490730 0.622925080 C19 C 0.417884030 0.508567170 0.532673780 C20 C 0.263641230 0.446981310 0.687276830 C21 C 0.338083840 0.631408020 0.327541460 C22 C 0.116557770 0.502022770 0.672288930 C23 C 0.268702610 0.508711030 0.440225330 C24 C 0.270741740 0.450395080 0.515447560 C25 C 0.341172120 0.568749440 0.408908900 C26 C 0.486710480 0.686137790 0.350093750 C27 C 0.048758250 0.673780160 0.864103590 C28 C 0.238832060 -0.219182210 0.576175690 C29 C 0.417180520 0.690030960 0.302155250 N1 N 0.193591100 0.614494080 0.871983550 N2 N 0.344914910 -0.096341620 0.642754310 N3 N 0.486890720 0.627446590 0.424618220 H1 H 0.394966100 0.381984430 0.679091250 H2 H 0.247586080 0.614065040 0.904337320 H3 H 0.402438050 0.135267680 0.680781480 H4 H 0.398516200 -0.094930360 0.675704450 H5 H 0.137424460 0.128774370 0.517920730 H6 H 0.324343880 0.502061700 0.799081870 H7 H 0.140442070 0.381145590 0.522741870 H8 H 0.475699730 0.508747480 0.568218250 H9 H 0.057556960 0.503952700 0.638907690 H10 H 0.212352250 0.510749740 0.402801350 H11 H 0.540129800 0.626992620 0.458124940 H12 H 0.419037990 0.737226390 0.243483930 H13 H 0.213368180 -0.311265180 0.559482740 H14 H -0.005807870 0.718468670 0.891495690 H15 H 0.345271110 -0.294243480 0.640708140 H16 H 0.131341870 0.710810830 0.964772260 H17 H 0.546021610 0.729139540 0.332267470 O1 O -0.026883990 0.619605840 0.744448560 O2 O 0.273731880 0.632885580 0.285924140 O3 O 0.128217520 -0.109000680 0.509496360 #END data_TH1_00588 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 +x,-y,1/2+z 3 1/2+x,1/2+y,+z 4 1/2+x,1/2-y,1/2+z _cell_length_a 16.2164 _cell_length_b 14.4815 _cell_length_c 31.2598 _cell_angle_alpha 90.0 _cell_angle_beta 25.6825 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.119870540 0.215695020 0.305755130 C2 C 0.458142320 -0.136538980 0.192428460 C3 C 0.603972030 0.348097540 0.020813930 C4 C 0.106438870 0.037016230 0.310169130 C5 C 0.193084990 -0.047232780 0.281139890 C6 C 0.577912520 0.430620280 -0.047351590 C7 C 0.453971980 0.264558370 0.148693290 C8 C 0.776599530 0.392499750 -0.078153500 C9 C 0.365450060 -0.048123580 0.223478680 C10 C 0.430684290 0.347448570 0.079259400 C11 C 0.190343690 -0.213292270 0.281951390 C12 C 0.450486760 0.036373140 0.195070530 C13 C 0.104298820 0.264269140 0.356273850 C14 C 0.267872560 0.305152890 0.173004160 C15 C 0.438466580 0.215936310 0.199170820 C16 C 0.366128690 0.118666370 0.223331260 C17 C -0.047070230 0.347114180 0.484227460 C18 C 0.193026690 0.118590280 0.281242140 C19 C -0.056720740 0.304924380 0.448145770 C20 C 0.280824090 0.264397520 0.206643610 C21 C 0.136262840 0.392030770 0.464625060 C22 C 0.612730540 0.305875930 0.057216940 C23 C 0.286501590 0.305633270 0.333743210 C24 C 0.277350570 0.264427480 0.298405840 C25 C 0.124366850 0.347752700 0.427350420 C26 C -0.201489780 0.430090370 0.613305250 C27 C 0.748742430 0.433671610 -0.107210930 C28 C 0.355912810 -0.218989930 0.226562060 C29 C -0.041229470 0.433123740 0.562405020 N1 N 0.422502860 0.389051790 0.043236360 N2 N 0.109757420 -0.130494900 0.308964920 N3 N -0.206391070 0.388626730 0.576315480 H1 H -0.013679070 0.215593590 0.350431000 H2 H 0.298363760 0.388507220 0.085180960 H3 H -0.026583410 0.036946290 0.354667040 H4 H -0.013567880 -0.129694340 0.350218110 H5 H 0.583145440 0.033339400 0.150685750 H6 H 0.134816880 0.305034800 0.217530400 H7 H 0.571822140 0.216037100 0.154555820 H8 H -0.189720640 0.304816630 0.492624750 H9 H 0.748209790 0.307555570 0.010435600 H10 H 0.416297900 0.307303060 0.291779060 H11 H -0.328909560 0.388089360 0.616886350 H12 H -0.041896230 0.466458050 0.593677780 H13 H 0.416084420 -0.285550040 0.206386360 H14 H 0.869059430 0.467076700 -0.178490270 H15 H 0.112369620 -0.273771280 0.307994840 H16 H 0.554501480 0.460817520 -0.067668230 H17 H -0.334656350 0.460228050 0.686022540 O1 O 0.929003280 0.393769980 -0.130233200 O2 O 0.284421690 0.393337310 0.416143320 O3 O 0.608450810 -0.138765130 0.142129010 #END data_TH1_00589 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,1/2+z 3 1/2-x,1/2+y,1/2+z 4 1/2+x,1/2-y,+z _cell_length_a 11.6909 _cell_length_b 18.0922 _cell_length_c 13.3966 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.212637010 0.484491400 0.825457300 C2 C 0.041968320 0.751216260 1.013796960 C3 C -0.013591880 0.323840480 0.958282420 C4 C 0.138646060 0.618854800 0.808767450 C5 C 0.097426420 0.682678360 0.857289590 C6 C -0.132767750 0.221928510 0.841933780 C7 C 0.118776720 0.426043330 0.968897180 C8 C -0.090099830 0.270032150 1.009101460 C9 C 0.085338450 0.684225490 0.961801780 C10 C -0.001123580 0.323692900 0.853783900 C11 C 0.027934600 0.807585400 0.847644450 C12 C 0.114983810 0.621086470 1.017425750 C13 C 0.325636010 0.471236180 0.879852360 C14 C 0.071677500 0.374965250 0.806384490 C15 C 0.191074430 0.485927960 1.018718440 C16 C 0.155223600 0.558744840 0.970195000 C17 C 0.526922300 0.448014260 0.896969780 C18 C 0.166963550 0.557923280 0.865194430 C19 C 0.430439870 0.459432190 0.835726170 C20 C 0.130533050 0.425297750 0.863897490 C21 C 0.617629690 0.436675230 1.066979880 C22 C 0.047687180 0.375957380 1.015031360 C23 C 0.408248330 0.460858840 1.044517850 C24 C 0.313986580 0.472009050 0.984861730 C25 C 0.516495060 0.448650150 1.001634740 C26 C 0.728680460 0.424731620 0.912383830 C27 C -0.148585680 0.219101740 0.942017350 C28 C 0.014294580 0.812714760 0.947805240 C29 C 0.724539930 0.424663080 1.013422070 N1 N -0.061541850 0.272340030 0.798134170 N2 N 0.068158360 0.744891070 0.802745210 N3 N 0.633555420 0.435978440 0.854979940 H1 H 0.221670850 0.483888210 0.744442600 H2 H -0.052490110 0.272333320 0.723373080 H3 H 0.147654100 0.618229820 0.728072030 H4 H 0.076869820 0.743659860 0.727971830 H5 H 0.104685020 0.624041030 1.097742580 H6 H 0.080702320 0.374385180 0.725689800 H7 H 0.182045320 0.486528530 1.099609900 H8 H 0.439407440 0.458829880 0.755027000 H9 H 0.036230190 0.374629260 1.095307870 H10 H 0.403070140 0.461013960 1.125307860 H11 H 0.640818430 0.435545450 0.780072600 H12 H 0.801315770 0.415594750 1.056768580 H13 H -0.017732160 0.863089560 0.981099290 H14 H -0.205535620 0.178561270 0.974426600 H15 H 0.007851930 0.852683690 0.797435540 H16 H -0.175464050 0.184558090 0.790922270 H17 H 0.807299980 0.415908660 0.871293990 O1 O -0.102143600 0.269285730 1.100118440 O2 O 0.610293660 0.437003740 1.158382130 O3 O 0.030786900 0.753647500 1.104844050 #END data_TH1_00590 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 20.2021 _cell_length_b 14.9864 _cell_length_c 13.1142 _cell_angle_alpha 90.0 _cell_angle_beta 62.3409 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.251592220 0.923001000 0.715565230 C2 C 0.251149790 1.215360430 0.426146900 C3 C 0.438685660 0.771629150 0.467251950 C4 C 0.250408680 1.093153320 0.681892650 C5 C 0.250338580 1.162404900 0.609160870 C6 C 0.553942350 0.716042930 0.512952710 C7 C 0.321295710 0.848758830 0.528860370 C8 C 0.501438700 0.719644360 0.377687980 C9 C 0.251219950 1.142893010 0.503553000 C10 C 0.437078630 0.792583800 0.572998560 C11 C 0.249336340 1.319397780 0.571913800 C12 C 0.252182360 1.053137230 0.471361640 C13 C 0.184179520 0.867716670 0.730338490 C14 C 0.377286470 0.841906230 0.657316930 C15 C 0.253241100 0.885155960 0.520805080 C16 C 0.252255340 0.985461110 0.542236150 C17 C 0.068503570 0.788154560 0.831849780 C18 C 0.251358800 1.005971290 0.648067500 C19 C 0.126870560 0.838898060 0.833183810 C20 C 0.320362380 0.869348390 0.634696640 C21 C 0.007438730 0.713727970 0.724622930 C22 C 0.379697450 0.800610000 0.446667480 C23 C 0.128022240 0.797599410 0.623417750 C24 C 0.185037450 0.847128330 0.624553620 C25 C 0.068683220 0.767191460 0.727103780 C26 C -0.047342040 0.708803050 0.935243130 C27 C 0.558892780 0.693670190 0.409575260 C28 C 0.250151910 1.305223010 0.469334660 C29 C -0.050545560 0.686342320 0.837589930 N1 N 0.495209790 0.763975180 0.593007530 N2 N 0.249410470 1.250797120 0.640598130 N3 N 0.010037840 0.758130990 0.933751120 H1 H 0.250904500 0.938865790 0.797205350 H2 H 0.493944940 0.779042850 0.668732850 H3 H 0.249726200 1.108926520 0.763217910 H4 H 0.248785120 1.264604420 0.716198050 H5 H 0.252854230 1.040336750 0.389532120 H6 H 0.376577900 0.857724530 0.738649000 H7 H 0.253933870 0.869315700 0.439284010 H8 H 0.126205020 0.854707150 0.914488060 H9 H 0.382586360 0.783392870 0.364415240 H10 H 0.126526810 0.780335080 0.544243200 H11 H 0.010023340 0.773207970 1.008599830 H12 H -0.096690310 0.647231080 0.841607430 H13 H 0.250071970 1.360915520 0.416939790 H14 H 0.606084270 0.655693780 0.348039570 H15 H 0.248579090 1.385664410 0.605418400 H16 H 0.596068360 0.697344470 0.538162290 H17 H -0.089889080 0.689070830 1.019923230 O1 O 0.503869240 0.700724380 0.284941410 O2 O 0.006595030 0.694731630 0.634185520 O3 O 0.251933490 1.199716700 0.333715530 #END data_TH1_00591 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,1/2+z 3 1/2-x,+y,1/2+z 4 1/2+x,-y,+z _cell_length_a 14.8549 _cell_length_b 18.0312 _cell_length_c 13.2396 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.421913000 0.749982860 0.572696210 C2 C 0.727631530 0.750035310 0.845127010 C3 C 0.271536050 0.933580720 0.695880050 C4 C 0.594733490 0.750004250 0.598531960 C5 C 0.667307500 0.750022940 0.667172190 C6 C 0.209277190 1.048348300 0.573329730 C7 C 0.351495760 0.817595040 0.712670990 C8 C 0.220114970 0.995108530 0.743468030 C9 C 0.651638040 0.750021370 0.772018240 C10 C 0.288682590 0.932871790 0.591330230 C11 C 0.826994480 0.750090290 0.697061700 C12 C 0.562367900 0.750008300 0.807587300 C13 C 0.368257710 0.682399950 0.607591290 C14 C 0.337505170 0.874238390 0.547006850 C15 C 0.391138560 0.749987720 0.766125980 C16 C 0.491452490 0.749993140 0.740706050 C17 C 0.288704820 0.567077210 0.591355650 C18 C 0.508120160 0.749989510 0.635600650 C19 C 0.337521450 0.625711560 0.547024950 C20 C 0.368244660 0.817555420 0.607582390 C21 C 0.220165110 0.504835360 0.743503630 C22 C 0.303829070 0.874866330 0.755799340 C23 C 0.303858260 0.625089820 0.755817880 C24 C 0.351511020 0.682364740 0.712681320 C25 C 0.271567200 0.566369570 0.695906970 C26 C 0.209298960 0.451599820 0.573365150 C27 C 0.190480710 1.052395140 0.673282510 C28 C 0.816591060 0.750088490 0.798695750 C29 C 0.190513130 0.447554290 0.673320290 N1 N 0.256820070 0.990730810 0.532557450 N2 N 0.755230800 0.750053640 0.632392100 N3 N 0.256835220 0.509218860 0.532585580 H1 H 0.434813780 0.749984290 0.491611310 H2 H 0.269165690 0.990109950 0.457765310 H3 H 0.607553770 0.750008010 0.517759470 H4 H 0.766286000 0.750058990 0.557341510 H5 H 0.552563340 0.750015550 0.888721030 H6 H 0.350371670 0.874216530 0.466243550 H7 H 0.378257750 0.749992320 0.847088370 H8 H 0.350378040 0.625732370 0.466259730 H9 H 0.289502880 0.877044230 0.836027350 H10 H 0.289537950 0.622916490 0.836047370 H11 H 0.269174930 0.509838860 0.457792170 H12 H 0.152739620 0.401241030 0.703299630 H13 H 0.874723760 0.750121390 0.847880170 H14 H 0.152714970 1.098714080 0.703257660 H15 H 0.892532770 0.750119430 0.661197420 H16 H 0.187828020 1.090366830 0.520041620 H17 H 0.187838360 0.409583970 0.520079320 O1 O 0.204490880 0.996743860 0.834482310 O2 O 0.204503560 0.503220910 0.834510370 O3 O 0.715361600 0.750058240 0.936813080 #END data_TH1_00592 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 12.3662 _cell_length_b 17.738 _cell_length_c 16.2447 _cell_angle_alpha 90.0 _cell_angle_beta 118.6799 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.133577420 0.843423300 0.766924210 C2 C -0.050923640 1.130636050 0.581551920 C3 C -0.206656070 0.717879640 0.652349680 C4 C 0.147544390 0.953513490 0.667716220 C5 C 0.100077980 1.023309900 0.623531840 C6 C -0.228269110 0.576301210 0.571394400 C7 C -0.082303480 0.827113190 0.729150400 C8 C -0.326719270 0.677787830 0.614261320 C9 C -0.000087730 1.057044830 0.627865860 C10 C -0.105690930 0.685461500 0.647917520 C11 C 0.107381550 1.127464800 0.531551130 C12 C -0.052431840 1.020128690 0.676986840 C13 C 0.160924210 0.859560590 0.867464750 C14 C 0.007738310 0.723982310 0.684271390 C15 C -0.051634230 0.904581870 0.775970560 C16 C -0.006229020 0.952003500 0.720149880 C17 C 0.280135560 0.863105650 1.035509840 C18 C 0.094399960 0.918740400 0.715266270 C19 C 0.269874630 0.844677650 0.947607240 C20 C 0.018365740 0.793921220 0.724258090 C21 C 0.190405630 0.915896010 1.133738290 C22 C -0.192940320 0.789432320 0.693635950 C23 C 0.070516590 0.910742110 0.958288650 C24 C 0.060333070 0.892790750 0.872435050 C25 C 0.180665170 0.896217400 1.041437870 C26 C 0.401161350 0.866094810 1.203711640 C27 C -0.328874750 0.604273090 0.573425700 C28 C 0.011332320 1.162923620 0.533036980 C29 C 0.309091810 0.898003240 1.214311680 N1 N -0.119468030 0.615039780 0.607243470 N2 N 0.151380740 1.059763370 0.575122110 N3 N 0.388414650 0.848870510 1.117457000 H1 H 0.211213720 0.817784380 0.763128170 H2 H -0.047102940 0.591949690 0.604148260 H3 H 0.224872370 0.927954490 0.663949840 H4 H 0.223041300 1.035520370 0.572106770 H5 H -0.129444620 1.047567080 0.679014690 H6 H 0.085094960 0.698466090 0.680505520 H7 H -0.129159500 0.930179400 0.779754150 H8 H 0.347185880 0.819134250 0.943801870 H9 H -0.272396790 0.812842340 0.695968760 H10 H -0.004350220 0.936268980 0.965228760 H11 H 0.459470750 0.825173960 1.113050340 H12 H 0.322014880 0.910957260 1.283516440 H13 H -0.021358870 1.216458300 0.497877830 H14 H -0.413655790 0.572249930 0.544470580 H15 H 0.154786620 1.150580600 0.495891900 H16 H -0.228118680 0.521807400 0.541358120 H17 H 0.489947810 0.852400410 1.262726920 O1 O -0.415839610 0.705112760 0.617436480 O2 O 0.104711940 0.944774290 1.140378590 O3 O -0.138228870 1.160950270 0.584503220 #END data_TH1_00593 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 6.9155 _cell_length_b 20.2841 _cell_length_c 52.0579 _cell_angle_alpha 90.0 _cell_angle_beta 114.5347 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.070418500 0.970965450 0.094426460 C2 C -0.311706850 1.225087670 0.095118870 C3 C -0.445197890 0.878893000 0.024789520 C4 C 0.094163740 1.098396620 0.094514660 C5 C -0.003979020 1.159224570 0.094686140 C6 C -0.380988180 0.818885520 -0.019211360 C7 C -0.302715260 0.938228940 0.069004930 C8 C -0.630217270 0.848098260 0.001467470 C9 C -0.206637620 1.161237460 0.094934220 C10 C -0.241616320 0.877977360 0.024812980 C11 C 0.006648480 1.277733290 0.094763910 C12 C -0.310399420 1.101604240 0.095006340 C13 C 0.064646070 0.936696840 0.120230000 C14 C -0.067294700 0.907324310 0.047040310 C15 C -0.304252850 0.973338470 0.094880810 C16 C -0.214859260 1.042190550 0.094838050 C17 C 0.201557290 0.877253740 0.164082140 C18 C -0.011292770 1.040861970 0.094591550 C19 C 0.233803640 0.906833630 0.141662070 C20 C -0.099102690 0.936960780 0.068772190 C21 C -0.036227640 0.847143230 0.188129440 C22 C -0.472668830 0.909558410 0.047293560 C23 C -0.170051780 0.909074520 0.142391100 C24 C -0.138877580 0.937966610 0.120491240 C25 C -0.000307040 0.878173120 0.164598020 C26 C 0.341999820 0.817693860 0.207989000 C27 C -0.580703320 0.818040710 -0.020516960 C28 C -0.187804590 1.283122970 0.095005440 C29 C 0.152089790 0.816840570 0.209764390 N1 N -0.215074010 0.847764640 0.002637430 N2 N 0.097723690 1.217990050 0.094608920 N3 N 0.368299520 0.846801290 0.185963710 H1 H 0.227474980 0.969970900 0.094234690 H2 H -0.069266270 0.847166430 0.002697520 H3 H 0.250599440 1.097383790 0.094322740 H4 H 0.242717790 1.216433340 0.094429710 H5 H -0.466266010 1.104829450 0.095195540 H6 H 0.089174120 0.906345800 0.046858170 H7 H -0.461079160 0.974331870 0.095069980 H8 H 0.390220240 0.905847840 0.141463670 H9 H -0.631357680 0.909424860 0.046653270 H10 H -0.323468790 0.908936540 0.143407470 H11 H 0.512603700 0.846201220 0.185551360 H12 H 0.136367200 0.793403060 0.227461350 H13 H -0.255595620 1.331113190 0.095122110 H14 H -0.708651820 0.794796350 -0.038087910 H15 H 0.101042320 1.320279280 0.094680210 H16 H -0.341168100 0.796816190 -0.035340760 H17 H 0.483630460 0.795445970 0.223854030 O1 O -0.808966800 0.848396390 0.001059280 O2 O -0.211041160 0.847406880 0.188958500 O3 O -0.488360050 1.227877310 0.095326820 #END data_TH1_00594 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 -x,-y,-z 4 +x,-y,1/2+z _cell_length_a 15.8769 _cell_length_b 14.2498 _cell_length_c 20.6081 _cell_angle_alpha 90.0 _cell_angle_beta 40.8916 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.848956930 0.668231770 0.902400090 C2 C 0.337677230 0.612545710 1.094238520 C3 C 0.856113310 0.445648370 1.040064740 C4 C 0.701597940 0.646633320 0.887983830 C5 C 0.575841200 0.633100680 0.937327600 C6 C 1.059334370 0.318281670 0.927630700 C7 C 0.757356220 0.580680770 1.047200660 C8 C 0.852246700 0.370686270 1.092477200 C9 C 0.470724920 0.626803980 1.041386050 C10 C 0.959732170 0.452645510 0.936011550 C11 C 0.433040250 0.612620620 0.929771200 C12 C 0.492776530 0.634196240 1.095722530 C13 C 0.832572230 0.756337840 0.953357130 C14 C 0.962406290 0.524022560 0.887088870 C15 C 0.656313070 0.656816710 1.094799240 C16 C 0.615449610 0.647401080 1.047688610 C17 C 0.880122530 0.911156770 0.964944980 C18 C 0.720165200 0.653611190 0.943155640 C19 C 0.908316500 0.835542410 0.906747230 C20 C 0.861989550 0.586925500 0.942668240 C21 C 0.745530510 0.985224840 1.131253420 C22 C 0.754912070 0.510972160 1.094823380 C23 C 0.700541080 0.824056960 1.114578030 C24 C 0.727919530 0.750186550 1.057896330 C25 C 0.776187730 0.905934130 1.069109560 C26 C 0.929477760 1.066288020 0.974829490 C27 C 0.962657000 0.307641500 1.027387390 C28 C 0.327854020 0.605974840 1.029556750 C29 C 0.831030270 1.065790070 1.075225660 N1 N 1.059184130 0.388256820 0.882321940 N2 N 0.553847220 0.625778190 0.884051400 N3 N 0.954405950 0.991817950 0.920406430 H1 H 0.929712940 0.673012530 0.821746880 H2 H 1.133230950 0.393395920 0.807876060 H3 H 0.782064470 0.651396260 0.807648170 H4 H 0.629203040 0.630298450 0.809600810 H5 H 0.409839910 0.629050020 1.175719890 H6 H 1.042825340 0.528811630 0.806753560 H7 H 0.575680060 0.652035530 1.175330010 H8 H 0.988753740 0.840279280 0.826408960 H9 H 0.676557140 0.503687150 1.174806070 H10 H 0.621234010 0.822225360 1.194904740 H11 H 1.028728160 0.995402410 0.845862560 H12 H 0.813787440 1.125814120 1.116188590 H13 H 0.233532990 0.595559010 1.063523040 H14 H 0.965562480 0.251552500 1.061022430 H15 H 0.427633090 0.607919960 0.880530820 H16 H 1.142119720 0.272146390 0.878090000 H17 H 0.993989620 1.125489190 0.931936030 O1 O 0.762743750 0.363397760 1.183136790 O2 O 0.655354770 0.982014680 1.222171150 O3 O 0.244775170 0.606846530 1.184909110 #END data_TH1_00595 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,+y,1/2-z 4 1/2-x,1/2-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,-y,1/2+z 8 1/2+x,1/2+y,1/2-z _cell_length_a 13.4641 _cell_length_b 17.9629 _cell_length_c 21.8316 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.710315920 0.412866330 0.216711910 C2 C 0.408271840 0.428228720 0.027746270 C3 C 0.962632430 0.348482750 0.107061820 C4 C 0.569498320 0.486500360 0.163227680 C5 C 0.496875350 0.488138620 0.116714910 C6 C 1.142201740 0.425294150 0.113709250 C7 C 0.792869260 0.333662760 0.140680690 C8 C 1.046517170 0.323195410 0.067945150 C9 C 0.484609900 0.427141100 0.076961320 C10 C 0.973042690 0.409786870 0.146696820 C11 C 0.365396330 0.553146470 0.064766630 C12 C 0.545923380 0.364315720 0.084235500 C13 C 0.683726990 0.341202920 0.250633530 C14 C 0.893004490 0.433274600 0.183590800 C15 C 0.689149900 0.299399210 0.143828020 C16 C 0.616844950 0.362619710 0.129604500 C17 C 0.646690950 0.263344750 0.337082850 C18 C 0.628387710 0.424247460 0.169221950 C19 C 0.671274690 0.333779600 0.312941560 C20 C 0.804312610 0.395308350 0.180289810 C21 C 0.609092890 0.126929010 0.323113220 C22 C 0.871069760 0.310815360 0.104707230 C23 C 0.648214930 0.210826330 0.234705090 C24 C 0.672214840 0.279527760 0.211062210 C25 C 0.635009660 0.201477230 0.298182350 C26 C 0.609812090 0.186387790 0.424306540 C27 C 1.137129860 0.366828090 0.074657570 C28 C 0.349773260 0.496419060 0.025047910 C29 C 0.597512110 0.124686220 0.389463460 N1 N 1.063238700 0.446746810 0.148913120 N2 N 0.436443870 0.549895380 0.109436200 N3 N 0.633659410 0.253974050 0.399532570 H1 H 0.719191490 0.460432770 0.247262640 H2 H 1.070522510 0.490596490 0.177306500 H3 H 0.578365780 0.533869000 0.193667110 H4 H 0.445353240 0.593479210 0.137930160 H5 H 0.534629020 0.318281660 0.052894540 H6 H 0.901810930 0.480651520 0.214028310 H7 H 0.680292740 0.251907320 0.113320180 H8 H 0.680127350 0.381169600 0.343360110 H9 H 0.865450350 0.263840400 0.073731050 H10 H 0.638708820 0.162111610 0.205991740 H11 H 0.642055120 0.298318160 0.427282060 H12 H 0.578658030 0.071998230 0.410433300 H13 H 0.292971270 0.500676470 -0.009806400 H14 H 1.200908680 0.351230030 0.047410650 H15 H 0.322677360 0.604219610 0.063473590 H16 H 1.208862820 0.458358300 0.119314270 H17 H 0.601513760 0.185803140 0.473654740 O1 O 1.038907010 0.269885690 0.033083910 O2 O 0.598614560 0.072303290 0.289955920 O3 O 0.396450040 0.375616090 -0.007384400 #END data_TH1_00596 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 -x,-y,-z 4 +x,-y,1/2+z _cell_length_a 11.6912 _cell_length_b 12.0463 _cell_length_c 33.2204 _cell_angle_alpha 90.0 _cell_angle_beta 32.9843 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.433640900 0.347927350 0.673401440 C2 C 1.226616770 0.123028860 0.412037570 C3 C 0.030102890 0.064563390 0.810597310 C4 C 0.828164790 0.325311020 0.574178830 C5 C 1.018067960 0.268680670 0.510635130 C6 C -0.235353920 0.049868300 0.955487620 C7 C 0.291316220 0.166561540 0.695886400 C8 C -0.104766170 -0.035531440 0.854718210 C9 C 1.027244570 0.183328390 0.479045920 C10 C 0.024799500 0.150374090 0.840899600 C11 C 1.385101740 0.242828890 0.416702080 C12 C 0.843966780 0.155127520 0.511777070 C13 C 0.373803680 0.387770420 0.648941120 C14 C 0.153355620 0.244925240 0.798558720 C15 C 0.446422730 0.190470210 0.616093020 C16 C 0.658481400 0.210305390 0.573798290 C17 C 0.266572330 0.517443940 0.629682440 C18 C 0.651415740 0.295865560 0.604966030 C19 C 0.317622970 0.494317820 0.655053430 C20 C 0.284461770 0.252143390 0.726984930 C21 C 0.219326920 0.456449540 0.571613490 C22 C 0.165725450 0.074341550 0.737295020 C23 C 0.330847450 0.324987750 0.593061350 C24 C 0.380713060 0.302262460 0.617797700 C25 C 0.272832200 0.433053500 0.598557110 C26 C 0.159033780 0.648702270 0.610922830 C27 C -0.237847130 -0.035529080 0.929707150 C28 C 1.404623480 0.160049360 0.383603220 C29 C 0.161912510 0.571423920 0.580463740 N1 N -0.108821230 0.140515660 0.913051080 N2 N 1.198674620 0.296232440 0.478312540 N3 N 0.209401730 0.623710760 0.635025710 H1 H 0.428281130 0.413929210 0.697426740 H2 H -0.112363630 0.202015750 0.934621760 H3 H 0.822755780 0.391056520 0.598128830 H4 H 1.191744990 0.357326250 0.501010560 H5 H 0.856215700 0.089049760 0.486135680 H6 H 0.148069980 0.310688530 0.822466540 H7 H 0.451771490 0.124562000 0.592107280 H8 H 0.312286360 0.560039950 0.678991720 H9 H 0.166121040 0.006863950 0.715590240 H10 H 0.334131960 0.261875550 0.568840740 H11 H 0.205025700 0.683966690 0.657316370 H12 H 0.121220660 0.593789860 0.561924550 H13 H 1.554295470 0.119396890 0.334909330 H14 H -0.339733780 -0.106120220 0.964647870 H15 H 1.515554540 0.271464210 0.396375690 H16 H -0.333087290 0.051342140 1.011026710 H17 H 0.116804890 0.734506520 0.617948680 O1 O -0.102370600 -0.111248280 0.829287840 O2 O 0.223783540 0.384000450 0.544329090 O3 O 1.237806540 0.048352690 0.383685780 #END data_TH1_00597 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 +z,+x,+y 3 +y,+z,+x 4 -x,-y,-z 5 -z,-x,-y 6 -y,-z,-x _cell_length_a 36.0252 _cell_length_b 36.0252 _cell_length_c 36.0252 _cell_angle_alpha 119.5949 _cell_angle_beta 119.5949 _cell_angle_gamma 119.5949 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.960544340 0.380032240 0.523726320 C2 C 1.461199880 0.736626050 0.886446690 C3 C 1.200491790 0.724372210 0.756882080 C4 C 0.996300540 0.341654520 0.489822720 C5 C 1.122805710 0.433736570 0.583324390 C6 C 0.962918170 0.550081960 0.515517900 C7 C 1.232657300 0.691519970 0.793118380 C8 C 1.293153390 0.852090230 0.847262390 C9 C 1.326352380 0.637895450 0.786236020 C10 C 0.997434750 0.519878540 0.554084140 C11 C 1.167450350 0.409550630 0.563197810 C12 C 1.402248770 0.749297010 0.894943690 C13 C 1.035901680 0.458224800 0.639258440 C14 C 0.911126070 0.400179590 0.469953530 C15 C 1.336217910 0.757621880 0.898959810 C16 C 1.279001640 0.659676260 0.803932490 C17 C 1.017316700 0.443749810 0.689419800 C18 C 1.074873540 0.454529670 0.600065280 C19 C 0.924635680 0.348457420 0.561903750 C20 C 1.028556950 0.486356550 0.589257220 C21 C 1.319802390 0.750047790 1.028645450 C22 C 1.316640170 0.808117710 0.874975980 C23 C 1.330217350 0.756129700 0.967383120 C24 C 1.240008670 0.663374210 0.843148900 C25 C 1.220452730 0.647946860 0.892740250 C26 C 0.995342650 0.425883320 0.736296840 C27 C 1.157060070 0.747492290 0.709294180 C28 C 1.364371230 0.605052480 0.757620650 C29 C 1.189926990 0.621607700 0.933065580 N1 N 0.883509500 0.437885300 0.438239680 N2 N 1.048540260 0.324491890 0.476720670 N3 N 0.909671900 0.337670720 0.616384900 H1 H 0.803063440 0.221748920 0.366428690 H2 H 0.738247610 0.291532460 0.293167810 H3 H 0.839428790 0.183997000 0.333144910 H4 H 0.902850970 0.178433300 0.331548060 H5 H 1.559571030 0.906119300 1.050858900 H6 H 0.754269660 0.242510740 0.313280370 H7 H 1.493460480 0.915667040 1.056017290 H8 H 0.767774060 0.190798830 0.405215940 H9 H 1.472465950 0.965966060 1.030546820 H10 H 1.486281460 0.913071850 1.124563360 H11 H 0.764340740 0.191576790 0.470854470 H12 H 1.253353180 0.687053450 1.024024530 H13 H 1.454518390 0.667961420 0.821701870 H14 H 1.215454670 0.832213990 0.765979120 H15 H 1.092917750 0.309512570 0.465202730 H16 H 0.859584230 0.469831640 0.410813160 H17 H 0.896570650 0.328145470 0.662684090 O1 O 1.469923300 1.030671220 1.023759650 O2 O 1.496737030 0.927956830 1.206348480 O3 O 1.639079870 0.914445350 1.063200120 #END data_TH1_00598 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 6.9179 _cell_length_b 18.7554 _cell_length_c 26.7509 _cell_angle_alpha 90.0 _cell_angle_beta 113.116 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.801988780 0.128746950 0.158698090 C2 C 0.227515940 -0.092949460 0.035785630 C3 C 0.737708800 0.107786700 0.312030830 C4 C 0.730445590 0.016814500 0.097350160 C5 C 0.586238030 -0.036231610 0.067923900 C6 C 1.087997810 0.095465460 0.409582120 C7 C 0.593188120 0.120651210 0.214354000 C8 C 0.703830190 0.100752450 0.363370340 C9 C 0.380961840 -0.037278200 0.066680100 C10 C 0.941600440 0.108267950 0.312322840 C11 C 0.508285970 -0.140312920 0.010884320 C12 C 0.321279410 0.015432650 0.095262060 C13 C 0.680071910 0.196975640 0.134830220 C14 C 0.971879720 0.114977610 0.263395360 C15 C 0.423504470 0.127991050 0.157052840 C16 C 0.461818080 0.067244830 0.124005560 C17 C 0.620321490 0.313728710 0.094766220 C18 C 0.667483560 0.067690570 0.124917790 C19 C 0.753595820 0.254570170 0.115583390 C20 C 0.798779120 0.121064070 0.215215680 C21 C 0.273215770 0.376117740 0.071772860 C22 C 0.563936330 0.114100980 0.262147850 C23 C 0.344552580 0.254387320 0.113588170 C24 C 0.474412070 0.196603290 0.133923190 C25 C 0.415181870 0.314037380 0.093628580 C26 C 0.563884740 0.430658970 0.054670900 C27 C 0.896315260 0.094632100 0.412137310 C28 C 0.308729990 -0.144352030 0.008024600 C29 C 0.365089940 0.434364360 0.052409520 N1 N 1.112305590 0.102042310 0.361475540 N2 N 0.644537120 -0.088183560 0.039767730 N3 N 0.689403800 0.372509080 0.075101160 H1 H 0.960650730 0.129061710 0.159389740 H2 H 1.258054930 0.102400260 0.361589370 H3 H 0.888501920 0.017146190 0.098051170 H4 H 0.791500210 -0.087334850 0.040716300 H5 H 0.162160970 0.013151110 0.093502520 H6 H 1.129889950 0.115293510 0.264064590 H7 H 0.265087510 0.127673070 0.156365670 H8 H 0.911648450 0.254868580 0.116281520 H9 H 0.409050300 0.113552390 0.263299280 H10 H 0.185841860 0.256279080 0.112149680 H11 H 0.836246040 0.372173850 0.075955080 H12 H 0.269677020 0.481121460 0.036015270 H13 H 0.204686810 -0.186247220 -0.015167420 H14 H 0.882255600 0.089350530 0.450831350 H15 H 0.571383640 -0.178003500 -0.009468530 H16 H 1.232720400 0.090983840 0.445367360 H17 H 0.634808620 0.473388910 0.040482560 O1 O 0.527312320 0.100202330 0.363962680 O2 O 0.093863420 0.377417580 0.070445910 O3 O 0.047856650 -0.094783820 0.034217290 #END data_TH1_00599 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 -x,-y,-z 4 +x,-y,1/2+z _cell_length_a 6.9199 _cell_length_b 10.5223 _cell_length_c 47.7373 _cell_angle_alpha 90.0 _cell_angle_beta 79.2993 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.852041040 0.921483810 0.905058210 C2 C 1.244555510 1.409196750 0.903249620 C3 C 1.057683320 0.745351210 0.975685920 C4 C 0.832460750 1.167240960 0.904450640 C5 C 0.933112600 1.283945550 0.904010760 C6 C 0.797734870 0.632659280 1.020388680 C7 C 1.111958640 0.857863570 0.930805440 C8 C 1.138885190 0.686374840 0.999337460 C9 C 1.136832930 1.286705090 0.903716420 C10 C 0.854269930 0.744695520 0.975701660 C11 C 0.926334480 1.512433090 0.903448040 C12 C 1.239103840 1.171187320 0.903869960 C13 C 0.970562940 0.853856800 0.879133530 C14 C 0.778891820 0.800888180 0.953159950 C15 C 1.228616560 0.923986720 0.904523900 C16 C 1.141109300 1.057194400 0.904300350 C17 C 1.025295870 0.737405210 0.835106140 C18 C 0.936508580 1.055758790 0.904590460 C19 C 0.895090710 0.795936830 0.857637060 C20 C 0.907374340 0.856543850 0.931081420 C21 C 1.368105480 0.676632240 0.810897740 C22 C 1.185265540 0.802967800 0.952823950 C23 C 1.302044350 0.798009450 0.856820700 C24 C 1.175184070 0.855178410 0.878828780 C25 C 1.229370740 0.738045260 0.834545910 C26 C 1.076736820 0.620744520 0.791024620 C27 C 0.991578660 0.630019190 1.021675960 C28 C 1.121923930 1.521746780 0.903147890 C29 C 1.274363500 0.617957650 0.789201500 N1 N 0.729077560 0.687926840 0.998229800 N2 N 0.832851770 1.397779800 0.903865560 N3 N 0.954202280 0.678309430 0.813157630 H1 H 0.694180530 0.920435060 0.905283520 H2 H 0.583582830 0.687565680 0.998197120 H3 H 0.675219530 1.166153570 0.904676060 H4 H 0.687086960 1.395580860 0.904078370 H5 H 1.395829600 1.176542460 0.903638300 H6 H 0.621661620 0.799866540 0.953375370 H7 H 1.386235540 0.925034700 0.904301250 H8 H 0.737840880 0.794901850 0.857868900 H9 H 1.341055850 0.801882820 0.953443460 H10 H 1.459869050 0.796845800 0.855767750 H11 H 0.808127450 0.677964650 0.813601900 H12 H 1.367410240 0.571637980 0.771419110 H13 H 1.191616810 1.613874580 0.902821320 H14 H 1.041314460 0.585564790 1.039497310 H15 H 0.832871390 1.594963570 0.903374620 H16 H 0.686168070 0.591299100 1.036778520 H17 H 1.004459790 0.577685750 0.775115360 O1 O 1.315763130 0.685998650 0.999717240 O2 O 1.546503110 0.676137210 0.810028580 O3 O 1.422128310 1.413597790 0.902997160 #END data_TH1_00600 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 35.2251 _cell_length_b 11.5908 _cell_length_c 18.6287 _cell_angle_alpha 90.0 _cell_angle_beta 39.5789 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.411425860 1.216114300 0.996477360 C2 C 0.171448390 1.354730190 1.422982910 C3 C 0.500093900 1.545760270 0.879261250 C4 C 0.317557290 1.186502690 1.212022790 C5 C 0.259297350 1.222757380 1.314062810 C6 C 0.604893740 1.574289320 0.804846080 C7 C 0.420665340 1.421678570 0.953865610 C8 C 0.528259770 1.661849440 0.839987310 C9 C 0.232857560 1.315733040 1.315890210 C10 C 0.525495930 1.451893770 0.879131310 C11 C 0.170614450 1.200511580 1.514438200 C12 C 0.265395110 1.372230080 1.214302380 C13 C 0.406522750 1.194779060 0.922915760 C14 C 0.498409280 1.342183300 0.916543700 C15 C 0.363572180 1.388207050 0.997578850 C16 C 0.322262460 1.336967270 1.114633010 C17 C 0.416930460 1.090969340 0.796895790 C18 C 0.348291710 1.243471150 1.113967940 C19 C 0.424647280 1.096965670 0.860673140 C20 C 0.446638260 1.328136930 0.953294720 C21 C 0.382739310 1.178098960 0.729792410 C22 C 0.447165920 1.528694620 0.917315800 C23 C 0.373026560 1.282240460 0.861179980 C24 C 0.380526070 1.288247410 0.923472800 C25 C 0.391103190 1.183436700 0.796718300 C26 C 0.427791780 0.985485120 0.670670190 C27 C 0.582796960 1.668067780 0.802801580 C28 C 0.142618160 1.289215330 1.522035970 C29 C 0.403287640 1.071277420 0.666819120 N1 N 0.577583400 1.468953130 0.841637070 N2 N 0.227173710 1.167342840 1.414172260 N3 N 0.434682470 0.993851700 0.733368490 H1 H 0.431486790 1.143977110 0.996016750 H2 H 0.595682300 1.401667730 0.841615240 H3 H 0.337556860 1.114654900 1.211526980 H4 H 0.246180760 1.100841410 1.412668820 H5 H 0.243789910 1.443496150 1.218544000 H6 H 0.518375400 1.270304230 0.916100230 H7 H 0.343543110 1.460241070 0.998040720 H8 H 0.444631570 1.025130040 0.860226810 H9 H 0.428735870 1.602684320 0.916360450 H10 H 0.353301930 1.351936170 0.859253480 H11 H 0.453152930 0.927791380 0.733618290 H12 H 0.398446290 1.062065620 0.616395290 H13 H 0.097846830 1.313390130 1.602619510 H14 H 0.605440890 1.750252780 0.773219460 H15 H 0.149912100 1.150839400 1.587079910 H16 H 0.645343440 1.577241640 0.777559900 H17 H 0.443309970 0.905523780 0.624471100 O1 O 0.506793400 1.744775590 0.839480390 O2 O 0.360329570 1.257823270 0.728507500 O3 O 0.147626050 1.435633720 1.426330610 #END data_TH1_00601 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,-z _cell_length_a 11.3921 _cell_length_b 12.3203 _cell_length_c 14.1754 _cell_angle_alpha 48.9776 _cell_angle_beta 98.3536 _cell_angle_gamma 85.0692 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.852049450 0.674331770 0.868658000 C2 C 0.898706060 0.975284660 0.350993860 C3 C 0.522363060 0.532237460 0.853400980 C4 C 0.985148330 0.711856950 0.720277680 C5 C 0.992916640 0.787396800 0.592924570 C6 C 0.510834840 0.238927330 1.046547630 C7 C 0.638404150 0.718954340 0.766937030 C8 C 0.405708390 0.491079190 0.841898820 C9 C 0.891596730 0.894900380 0.485737440 C10 C 0.625116110 0.426139590 0.959159260 C11 C 1.110866440 0.828228750 0.449053200 C12 C 0.782116520 0.926130790 0.507329600 C13 C 0.809065150 0.802832480 0.859218050 C14 C 0.735268160 0.466412010 0.969089550 C15 C 0.663451640 0.872536540 0.672198150 C16 C 0.774365770 0.852509810 0.631558380 C17 C 0.809556360 0.944447790 0.920113730 C18 C 0.876797340 0.744807770 0.738347750 C19 C 0.860580260 0.818559960 0.942559670 C20 C 0.740912560 0.611325790 0.873647570 C21 C 0.652929940 1.185768630 0.789550460 C22 C 0.530968130 0.679447790 0.757408540 C23 C 0.656921520 1.033367650 0.730735980 C24 C 0.706595230 0.910568680 0.752496410 C25 C 0.707524310 1.052554820 0.814196560 C26 C 0.811718310 1.084475660 0.982866490 C27 C 0.408750320 0.335436020 0.947458220 C28 C 1.016932670 0.932739020 0.341845810 C29 C 0.713721710 1.192453200 0.882904290 N1 N 0.616372850 0.281354440 1.053472910 N2 N 1.100526010 0.756873450 0.571376060 N3 N 0.859151700 0.963620540 1.002091250 H1 H 0.931107300 0.591240290 0.951013270 H2 H 0.690008050 0.205620940 1.129062590 H3 H 1.063872880 0.629080430 0.802337160 H4 H 1.172906110 0.679904460 0.648214230 H5 H 0.705783830 1.009454380 0.422782850 H6 H 0.814039320 0.383684140 1.051104070 H7 H 0.584510610 0.955493910 0.589967620 H8 H 0.939322630 0.735769070 1.024587710 H9 H 0.450249600 0.758475550 0.677234060 H10 H 0.578400990 1.118562420 0.650091850 H11 H 0.932157010 0.886127210 1.077818760 H12 H 0.678315330 1.286726190 0.870301010 H13 H 1.027973300 0.987223660 0.246361090 H14 H 0.326647230 0.298458090 0.944730890 H15 H 1.199351530 0.795183820 0.444178000 H16 H 0.514828610 0.122913050 1.125810610 H17 H 0.858071920 1.087528150 1.053174960 O1 O 0.315120900 0.581954790 0.750422540 O2 O 0.563953810 1.281238580 0.697762040 O3 O 0.811373150 1.069350000 0.256274070 #END data_TH1_00602 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 11.2956 _cell_length_b 26.277 _cell_length_c 13.5013 _cell_angle_alpha 90.0 _cell_angle_beta 53.3037 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.312418380 0.729221070 0.213316710 C2 C 0.799194470 0.825878210 -0.236185780 C3 C 0.313890750 0.582917120 0.067642310 C4 C 0.559263670 0.778834930 0.097229130 C5 C 0.675701640 0.801932260 -0.013753620 C6 C 0.315007790 0.492558290 0.175246180 C7 C 0.312881820 0.674826020 0.065475000 C8 C 0.314345550 0.533846180 0.012557130 C9 C 0.677003170 0.801640800 -0.118647400 C10 C 0.314003180 0.584056910 0.171810390 C11 C 0.905165030 0.847983700 -0.127521580 C12 C 0.560300850 0.777933950 -0.111351990 C13 C 0.177516790 0.755562250 0.236209150 C14 C 0.313545970 0.630809220 0.223291190 C15 C 0.312223970 0.728153880 0.020748030 C16 C 0.446569080 0.755370120 -0.003112040 C17 C -0.052673250 0.800912740 0.350741410 C18 C 0.446597710 0.755935270 0.101553780 C19 C 0.064421830 0.778144970 0.344858370 C20 C 0.312991440 0.675436030 0.170098830 C21 C -0.177080830 0.824503060 0.252365710 C22 C 0.313322160 0.629159430 0.015357130 C23 C 0.062963290 0.777239670 0.137528650 C24 C 0.177335550 0.754997300 0.131619250 C25 C -0.054193010 0.800615280 0.247260220 C26 C -0.283200870 0.846327360 0.467163850 C27 C 0.314924010 0.488795210 0.075237610 C28 C 0.913103740 0.849047560 -0.231645910 C29 C -0.291381970 0.847364630 0.371106610 N1 N 0.314568230 0.538487780 0.223059670 N2 N 0.790716860 0.825280800 -0.021219390 N3 N -0.168125420 0.823940730 0.458607610 H1 H 0.312503750 0.729666460 0.294038820 H2 H 0.314645510 0.539392890 0.297593800 H3 H 0.559308070 0.779268570 0.177654800 H4 H 0.789564460 0.825441560 0.053945660 H5 H 0.564554780 0.778356270 -0.193712120 H6 H 0.313631210 0.631271390 0.303695890 H7 H 0.312145490 0.727705720 -0.059855310 H8 H 0.064535580 0.778578990 0.425249340 H9 H 0.313243570 0.626987510 -0.064780620 H10 H 0.058531090 0.777648940 0.059515210 H11 H -0.166812690 0.824108540 0.532539030 H12 H -0.383888680 0.865371270 0.380775150 H13 H 1.005109140 0.867310650 -0.314310850 H14 H 0.315291990 0.451890090 0.039585190 H15 H 0.988708040 0.864993930 -0.122387360 H16 H 0.315432860 0.459524070 0.223021800 H17 H -0.367036650 0.863106890 0.556057800 O1 O 0.314295400 0.532054190 -0.078266840 O2 O -0.180442860 0.824626750 0.163158980 O3 O 0.802355940 0.826011930 -0.328657170 #END data_TH1_00603 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 1/2-x,1/2+y,-z 4 -x,-y,+z _cell_length_a 13.5349 _cell_length_b 17.882 _cell_length_c 11.0638 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.143364460 0.625705570 0.398683820 C2 C 0.334612060 0.879176480 0.170221050 C3 C 0.284665370 0.632603730 0.747996120 C4 C 0.128923500 0.750053130 0.279969920 C5 C 0.178117580 0.810813560 0.225420860 C6 C 0.174993080 0.629572980 0.961193330 C7 C 0.289272430 0.631734470 0.529761340 C8 C 0.338280980 0.635131310 0.865237300 C9 C 0.281919440 0.815373690 0.227448830 C10 C 0.180853010 0.628755330 0.743949200 C11 C 0.170524890 0.926624430 0.115305020 C12 C 0.336150500 0.758367040 0.284780780 C13 C 0.192765730 0.558999610 0.337132760 C14 C 0.130781280 0.626373010 0.632260850 C15 C 0.335290010 0.632821220 0.403695470 C16 C 0.288262470 0.699024890 0.338072020 C17 C 0.201884410 0.442349820 0.230177460 C18 C 0.183986830 0.695119920 0.335384180 C19 C 0.145070870 0.499727000 0.283195090 C20 C 0.184996510 0.627870270 0.526966740 C21 C 0.366466130 0.385307100 0.176617040 C22 C 0.338017920 0.634052150 0.638853870 C23 C 0.352376810 0.506778320 0.288024180 C24 C 0.297046810 0.562827420 0.339820660 C25 C 0.305777560 0.445482730 0.232228710 C26 C 0.209300700 0.325464540 0.123048760 C27 C 0.274591770 0.633292820 0.971416540 C28 C 0.270062720 0.934382340 0.114040370 C29 C 0.309364060 0.325067920 0.121898970 N1 N 0.128548350 0.627340590 0.851506070 N2 N 0.124944970 0.867006490 0.168958320 N3 N 0.156231040 0.381955960 0.175215080 H1 H 0.062909850 0.622724680 0.396587640 H2 H 0.054272310 0.624584990 0.848397710 H3 H 0.048785740 0.747063430 0.277905850 H4 H 0.050678110 0.863631960 0.167621440 H5 H 0.415950010 0.763518780 0.284795500 H6 H 0.050643280 0.623403850 0.630128890 H7 H 0.415622590 0.635801030 0.405796650 H8 H 0.064930840 0.496772400 0.281129860 H9 H 0.417850840 0.637023100 0.645042760 H10 H 0.432459760 0.507536000 0.288097730 H11 H 0.081883830 0.379828450 0.173853580 H12 H 0.349246000 0.279551200 0.079902770 H13 H 0.303923470 0.982204950 0.070843550 H14 H 0.309146890 0.634990290 1.059516410 H15 H 0.121385830 0.967045760 0.074036540 H16 H 0.126484110 0.628157440 1.039027340 H17 H 0.165623630 0.281213780 0.082864880 O1 O 0.428752740 0.638514050 0.870661010 O2 O 0.457125870 0.387006360 0.177502370 O3 O 0.425059090 0.884175780 0.171061650 #END data_TH1_00604 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,-z _cell_length_a 16.0689 _cell_length_b 17.0537 _cell_length_c 11.4044 _cell_angle_alpha 90.0 _cell_angle_beta 94.4281 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.270314670 1.053185490 0.659404450 C2 C 0.128417190 1.033240070 1.110844040 C3 C 0.512516240 1.148281620 0.769964710 C4 C 0.195437940 0.971158350 0.810830630 C5 C 0.161593850 0.968612340 0.921214090 C6 C 0.658680630 1.079879050 0.701487390 C7 C 0.361986700 1.148814290 0.765360260 C8 C 0.593858900 1.184203670 0.811346520 C9 C 0.163912990 1.035222860 0.994264050 C10 C 0.508845210 1.081231080 0.697788580 C11 C 0.092203880 0.896125920 1.066036320 C12 C 0.200548500 1.104597640 0.955644700 C13 C 0.224376850 1.123208630 0.601356310 C14 C 0.431362990 1.047665280 0.659048510 C15 C 0.275398030 1.177111980 0.792770110 C16 C 0.233614270 1.107189570 0.847940070 C17 C 0.144021930 1.194173280 0.450016260 C18 C 0.230874360 1.039881350 0.775430340 C19 C 0.183495570 1.124399860 0.490709490 C20 C 0.359175500 1.081481200 0.692901110 C21 C 0.104878820 1.335569200 0.479274770 C22 C 0.437666540 1.181496950 0.803082870 C23 C 0.188547250 1.258610420 0.633907360 C24 C 0.227112430 1.190564380 0.673767590 C25 C 0.146276350 1.261657050 0.521240690 C26 C 0.063523160 1.264134970 0.297261760 C27 C 0.666577110 1.144280440 0.770957230 C28 C 0.092407360 0.958029470 1.140462050 C29 C 0.063344360 1.331030270 0.361259300 N1 N 0.582610140 1.048672920 0.665344230 N2 N 0.125518310 0.900418020 0.959467160 N3 N 0.102383020 1.197348760 0.339175350 H1 H 0.268187080 1.001234820 0.603500710 H2 H 0.579836640 1.000697600 0.613694310 H3 H 0.193334010 0.919424290 0.755120620 H4 H 0.123931330 0.852825610 0.907057840 H5 H 0.201360140 1.154847580 1.013931760 H6 H 0.429213420 0.995918460 0.603363470 H7 H 0.277528240 1.228982010 0.848593840 H8 H 0.181392840 1.072644310 0.435044320 H9 H 0.442612200 1.233095830 0.858692960 H10 H 0.189150790 1.311550300 0.686575320 H11 H 0.100849630 1.148992910 0.288360560 H12 H 0.032040180 1.382924430 0.325632820 H13 H 0.065557460 0.952784170 1.224199280 H14 H 0.727653340 1.167567380 0.798087440 H15 H 0.065733800 0.839804890 1.086507850 H16 H 0.711970770 1.049437950 0.670615220 H17 H 0.033009280 1.259647430 0.209453190 O1 O 0.598368020 1.242647700 0.874341550 O2 O 0.106163210 1.395033310 0.540033820 O3 O 0.129857480 1.090684100 1.175823300 #END data_TH1_00605 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 18.1127 _cell_length_b 13.5012 _cell_length_c 28.698 _cell_angle_alpha 90.0 _cell_angle_beta 66.3653 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.263073290 0.380849850 0.729283180 C2 C -0.041668170 0.587064530 0.825861820 C3 C 0.401065210 0.530247470 0.800618720 C4 C 0.108144050 0.373564140 0.778876390 C5 C 0.035265870 0.426352060 0.801961450 C6 C 0.486507550 0.424870280 0.846351950 C7 C 0.314268720 0.530103210 0.755015250 C8 C 0.447355610 0.586599770 0.824482280 C9 C 0.034811510 0.530596560 0.801644270 C10 C 0.400096600 0.426004710 0.800941570 C11 C -0.108697660 0.425435430 0.848048600 C12 C 0.108222000 0.581629500 0.777932900 C13 C 0.296943560 0.423741270 0.675514430 C14 C 0.356002330 0.373328320 0.778190140 C15 C 0.263871090 0.573518170 0.728178170 C16 C 0.179409270 0.530231900 0.755384680 C17 C 0.354473240 0.421458630 0.584183230 C18 C 0.179023370 0.425550410 0.755969230 C19 C 0.325003940 0.370240210 0.630921340 C20 C 0.313804860 0.425422340 0.755601940 C21 C 0.386188740 0.580504350 0.533967660 C22 C 0.357341980 0.581392020 0.777237780 C23 C 0.326176420 0.578286350 0.629232100 C24 C 0.297395940 0.528422160 0.674884060 C25 C 0.355257240 0.525683510 0.583023520 C26 C 0.412092200 0.417450790 0.492733320 C27 C 0.489959980 0.525020200 0.847364140 C28 C -0.113331930 0.525593150 0.849086140 C29 C 0.414526200 0.517499960 0.488953160 N1 N 0.443180830 0.375877080 0.823981320 N2 N -0.037068980 0.376333140 0.825335470 N3 N 0.383137840 0.369890360 0.538648360 H1 H 0.262739040 0.300084140 0.729748540 H2 H 0.442404140 0.301288340 0.824167220 H3 H 0.107838350 0.293115400 0.779332670 H4 H -0.036601900 0.301743300 0.825519680 H5 H 0.105837610 0.661864660 0.778344840 H6 H 0.355651700 0.292879500 0.778644590 H7 H 0.264205150 0.654161830 0.727717240 H8 H 0.324667570 0.289791930 0.631398220 H9 H 0.359312870 0.661622890 0.777629850 H10 H 0.327599540 0.658463220 0.627047380 H11 H 0.382521160 0.295316990 0.539567880 H12 H 0.437796390 0.552942510 0.452060640 H13 H -0.170921710 0.562274850 0.867362150 H14 H 0.524771600 0.561613650 0.865366400 H15 H -0.161270820 0.378546390 0.865087870 H16 H 0.517750200 0.377901730 0.863145470 H17 H 0.432868740 0.369437490 0.459725920 O1 O 0.448936860 0.677489610 0.824608580 O2 O 0.387398720 0.671353340 0.532157360 O3 O -0.043317940 0.677957480 0.826001540 #END data_TH1_00606 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 32.0816 _cell_length_b 10.4945 _cell_length_c 27.3666 _cell_angle_alpha 90.0 _cell_angle_beta 136.713 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.398418990 0.544752540 0.007985900 C2 C 0.193939250 0.716983790 -0.282838640 C3 C 0.303719410 0.422748520 0.057038700 C4 C 0.339202890 0.539948050 -0.124322280 C5 C 0.288913620 0.583989100 -0.194355260 C6 C 0.323503150 0.182737440 0.114554830 C7 C 0.326095960 0.577455780 0.013311240 C8 C 0.269493910 0.387040340 0.072645710 C9 C 0.247138410 0.669876130 -0.209197730 C10 C 0.345273340 0.337818440 0.070846030 C11 C 0.231529890 0.584283920 -0.318122940 C12 C 0.256213500 0.711355690 -0.153101410 C13 C 0.428164940 0.669634610 0.049211540 C14 C 0.377487250 0.372691100 0.055847050 C15 C 0.321861270 0.703468620 -0.018039480 C16 C 0.305268390 0.668468760 -0.084717100 C17 C 0.508929970 0.820556880 0.129792560 C18 C 0.346883670 0.582235300 -0.070535670 C19 C 0.488677560 0.700671940 0.095895220 C20 C 0.367697450 0.491271300 0.027435100 C21 C 0.488835990 1.034051160 0.151636330 C22 C 0.294697120 0.543258260 0.027987390 C23 C 0.406442820 0.872886720 0.068227510 C24 C 0.386595690 0.755918670 0.035097760 C25 C 0.468006730 0.907356220 0.116206720 C26 C 0.590495300 0.970262610 0.210730830 C27 C 0.282934340 0.259840080 0.102561800 C28 C 0.189709640 0.666837450 -0.335995500 C29 C 0.553543410 1.058044660 0.200034040 N1 N 0.354054910 0.219288290 0.099434690 N2 N 0.279856490 0.543313030 -0.249671300 N3 N 0.569489780 0.854736550 0.177040290 H1 H 0.430510020 0.478214830 0.018894850 H2 H 0.383810370 0.158669960 0.109272580 H3 H 0.371177760 0.473668190 -0.113433320 H4 H 0.309802650 0.481851730 -0.238930070 H5 H 0.223239970 0.777466300 -0.166278440 H6 H 0.409456750 0.306445540 0.066704200 H7 H 0.289815880 0.769897740 -0.028933270 H8 H 0.520631560 0.634370050 0.106753200 H9 H 0.262402440 0.606446150 0.017979530 H10 H 0.376092810 0.941817040 0.058916460 H11 H 0.598692210 0.792480570 0.186682760 H12 H 0.571537690 1.148607650 0.227497680 H13 H 0.151969060 0.697469580 -0.390644130 H14 H 0.259480240 0.228156350 0.115087780 H15 H 0.229147320 0.546032020 -0.356868080 H16 H 0.334077400 0.087954810 0.136741530 H17 H 0.638672720 0.986379590 0.246472330 O1 O 0.233057230 0.459733700 0.060969620 O2 O 0.453867110 1.111032590 0.140513300 O3 O 0.157000020 0.791848090 -0.296865280 #END data_TH1_00607 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 8.9582 _cell_length_b 19.392 _cell_length_c 22.3278 _cell_angle_alpha 90.0 _cell_angle_beta 40.2684 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.693008220 0.853940220 0.266560950 C2 C 0.502166030 0.560886950 0.340339040 C3 C 1.391715830 0.856675320 0.119667640 C4 C 0.549366710 0.741765450 0.259785260 C5 C 0.505187580 0.670540880 0.278793650 C6 C 1.745123040 0.923036610 -0.050690670 C7 C 0.989827620 0.824289160 0.249699140 C8 C 1.628523140 0.855562410 0.072924450 C9 C 0.548098930 0.635981520 0.319961620 C10 C 1.345534400 0.890376380 0.079274960 C11 C 0.374277900 0.564371020 0.274755570 C12 C 0.635929280 0.673513430 0.341970340 C13 C 0.553371680 0.883402450 0.361415030 C14 C 1.120309860 0.891114130 0.124224600 C15 C 0.773826980 0.791275160 0.342681120 C16 C 0.679160770 0.743030290 0.323464860 C17 C 0.283486410 0.958257390 0.493454200 C18 C 0.635290350 0.777113220 0.282109180 C19 C 0.398736310 0.937232550 0.405624920 C20 C 0.945786430 0.858324100 0.208382830 C21 C 0.205046680 0.946530490 0.628046020 C22 C 1.209754890 0.823624820 0.205729120 C23 C 0.484541900 0.869967480 0.488543350 C24 C 0.597194070 0.849379500 0.402816410 C25 C 0.325547690 0.924813400 0.535450480 C26 C 0.012534460 1.033787060 0.624990460 C27 C 1.801154620 0.891602240 -0.015658820 C28 C 0.411694750 0.528062640 0.314204980 C29 C 0.045062310 1.003847690 0.669184770 N1 N 1.524955630 0.922854650 -0.005425410 N2 N 0.418804400 0.633466600 0.257192300 N3 N 0.126944680 1.012219970 0.539776770 H1 H 0.659139170 0.880208330 0.234647750 H2 H 1.491519180 0.946938000 -0.034200110 H3 H 0.515661790 0.767949990 0.227995340 H4 H 0.388240810 0.658298610 0.227734200 H5 H 0.667133480 0.645406860 0.373596090 H6 H 1.086492820 0.917272460 0.092462720 H7 H 0.807661990 0.765045340 0.374539200 H8 H 0.365051200 0.963389600 0.373814980 H9 H 1.250957080 0.798145990 0.234986870 H10 H 0.513106150 0.845292320 0.522727790 H11 H 0.097115710 1.036076980 0.509597180 H12 H -0.048059260 1.022095410 0.736577700 H13 H 0.374742340 0.473426740 0.327217290 H14 H 1.976970300 0.892651290 -0.053151250 H15 H 0.307134590 0.540882210 0.254886380 H16 H 1.870989840 0.950057410 -0.116376330 H17 H -0.105570720 1.076413420 0.654454870 O1 O 1.672290830 0.826444590 0.107001530 O2 O 0.239409710 0.918041070 0.665803400 O3 O 0.538510770 0.529820310 0.376175200 #END data_TH1_00608 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,1/2+y,1/2-z 4 1/2-x,-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,1/2-y,1/2+z 8 1/2+x,+y,1/2-z _cell_length_a 35.7516 _cell_length_b 14.9336 _cell_length_c 13.1633 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.875758510 0.077156440 0.963232650 C2 C 1.000960670 0.278395300 1.125569540 C3 C 0.784305990 0.232169340 1.084787670 C4 C 0.938735960 0.158677750 0.933216090 C5 C 0.968697460 0.207453800 0.975522270 C6 C 0.726272980 0.292664500 0.961132970 C7 C 0.842494140 0.151505940 1.102645190 C8 C 0.753677290 0.285258030 1.131839870 C9 C 0.969510940 0.227016440 1.080095720 C10 C 0.784211550 0.212589670 0.980195670 C11 C 1.027243370 0.284342000 0.953493250 C12 C 0.939957550 0.197204740 1.142080400 C13 C 0.875570320 -0.007036350 1.029147740 C14 C 0.813398070 0.162178450 0.936388470 C15 C 0.876594310 0.112445590 1.156746810 C16 C 0.910691600 0.149594420 1.100921150 C17 C 0.874902570 -0.164548210 1.065827420 C18 C 0.910218340 0.130394420 0.995787320 C19 C 0.875015490 -0.094054460 0.994568490 C20 C 0.842059690 0.132308310 0.997510120 C21 C 0.875237460 -0.220209270 1.246606830 C22 C 0.813983310 0.200713870 1.145270730 C23 C 0.875915160 -0.056801810 1.203739600 C24 C 0.876024190 0.012085440 1.134300990 C25 C 0.875351440 -0.146424820 1.170749590 C26 C 0.874218610 -0.322596930 1.100829390 C27 C 0.724673870 0.313813710 1.061096470 C28 C 1.029732640 0.305382130 1.053352150 C29 C 0.874629540 -0.309786180 1.202685790 N1 N 0.754969040 0.243638340 0.920866310 N2 N 0.997815920 0.236897540 0.914708390 N3 N 0.874344390 -0.252812750 1.033586660 H1 H 0.875407390 0.062367090 0.882111470 H2 H 0.754957880 0.229548810 0.846045520 H3 H 0.938374680 0.143934390 0.852416640 H4 H 0.997175270 0.222828650 0.839902830 H5 H 0.941409720 0.213359050 1.222268430 H6 H 0.813060100 0.147431080 0.855589160 H7 H 0.876943570 0.127219050 1.237743850 H8 H 0.874663320 -0.108762640 0.913760500 H9 H 0.813235510 0.216916150 1.225517620 H10 H 0.876248230 -0.045082970 1.285004450 H11 H 0.874023460 -0.265625760 0.958476090 H12 H 0.874512820 -0.366392390 1.253937680 H13 H 1.053374920 0.343013070 1.081727100 H14 H 0.701595840 0.352718600 1.090661260 H15 H 1.048341880 0.303796630 0.898716680 H16 H 0.704991470 0.313279280 0.907435110 H17 H 0.873765560 -0.388630540 1.066805650 O1 O 0.753259270 0.303049950 1.222872750 O2 O 0.875611300 -0.205786200 1.338405000 O3 O 1.002175130 0.296149350 1.216559220 #END data_TH1_00609 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,1/2+z 3 1/2-x,1/2+y,1/2+z 4 1/2+x,1/2-y,+z _cell_length_a 12.1434 _cell_length_b 11.6841 _cell_length_c 18.3261 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.346253820 0.928058310 0.451398030 C2 C 0.244374320 0.467462940 0.354685010 C3 C 0.480283430 0.853848770 0.664197920 C4 C 0.361313750 0.770519080 0.352481980 C5 C 0.334886780 0.657992130 0.330895850 C6 C 0.682649750 0.942433640 0.708529420 C7 C 0.339391340 0.836728730 0.571807080 C8 C 0.521448290 0.824732430 0.738329270 C9 C 0.272753320 0.586279290 0.376864460 C10 C 0.541613720 0.924520110 0.617114000 C11 C 0.345450420 0.507573130 0.241593740 C12 C 0.237240520 0.628413230 0.444843090 C13 C 0.232705660 0.977288760 0.468787060 C14 C 0.501772850 0.951585760 0.546936110 C15 C 0.231313470 0.797228830 0.537372870 C16 C 0.262959520 0.738214260 0.466002860 C17 C 0.083971970 1.112591000 0.464810690 C18 C 0.325404930 0.809347690 0.419319660 C19 C 0.190843320 1.079362610 0.443458320 C20 C 0.401796130 0.907802890 0.525063990 C21 C -0.091924660 1.076785840 0.534185530 C22 C 0.378404120 0.810407330 0.640284030 C23 C 0.065913120 0.938816250 0.536278010 C24 C 0.170206820 0.906250180 0.515498120 C25 C 0.020870170 1.042639850 0.511299770 C26 C -0.063935030 1.249264270 0.460072420 C27 C 0.627818220 0.875040000 0.756445840 C28 C 0.286042070 0.434268910 0.283167440 C29 C -0.128890090 1.186021820 0.504613750 N1 N 0.641846860 0.967140800 0.640798850 N2 N 0.369743010 0.616282270 0.264037350 N3 N 0.039432940 1.214722480 0.440322090 H1 H 0.394440680 0.982899450 0.415359040 H2 H 0.685592290 1.017692780 0.607019380 H3 H 0.409312570 0.825172090 0.316602030 H4 H 0.414196790 0.667741040 0.231234610 H5 H 0.189568580 0.571077570 0.478970430 H6 H 0.549742380 1.006207990 0.511019830 H7 H 0.183207070 0.742467060 0.573359620 H8 H 0.238865580 1.133972290 0.407565310 H9 H 0.333184720 0.756261270 0.677824080 H10 H 0.015250240 0.886901960 0.572003280 H11 H 0.084730480 1.264642030 0.407062490 H12 H -0.210314240 1.215686650 0.519251030 H13 H 0.268182810 0.348775310 0.263883010 H14 H 0.662286290 0.857066200 0.809644140 H15 H 0.377074970 0.484453330 0.188329010 H16 H 0.761744450 0.980556990 0.721014220 H17 H -0.089975680 1.330609330 0.437577510 O1 O 0.469212170 0.763239010 0.780176580 O2 O -0.148228610 1.016999310 0.574700570 O3 O 0.190316150 0.403604660 0.393999840 #END data_TH1_00610 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,-y,1/2-z 3 -x,1/2+y,1/2-z 4 1/2-x,1/2-y,+z 5 -x,-y,-z 6 1/2-x,+y,1/2+z 7 +x,1/2-y,1/2+z 8 1/2+x,1/2+y,-z _cell_length_a 47.4136 _cell_length_b 6.9134 _cell_length_c 20.9035 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.906410130 0.010804200 0.465344610 C2 C 0.907473940 -0.381365240 0.710588380 C3 C 0.837687330 -0.291466460 0.374261540 C4 C 0.906211000 0.030325520 0.589073940 C5 C 0.906486050 -0.070239730 0.647753440 C6 C 0.793412470 -0.092341340 0.316291950 C7 C 0.881726050 -0.284498580 0.432299270 C8 C 0.814698410 -0.405037360 0.343753960 C9 C 0.907176050 -0.273738820 0.649000520 C10 C 0.837266300 -0.087899330 0.374082140 C11 C 0.906321710 -0.063529120 0.762779630 C12 C 0.907586370 -0.375879580 0.590776850 C13 C 0.932432930 -0.071923820 0.432054770 C14 C 0.859180600 0.018327300 0.403148480 C15 C 0.907683960 -0.365366160 0.466341830 C16 C 0.907317630 -0.277970920 0.533460530 C17 C 0.976338320 -0.065738140 0.374821860 C18 C 0.906625940 -0.073589800 0.532880600 C19 C 0.953668380 0.033382910 0.403651970 C20 C 0.881047980 -0.080114880 0.431778120 C21 C 1.001096090 -0.375329640 0.344759800 C22 C 0.860319780 -0.387937690 0.403904110 C23 C 0.955282670 -0.372802020 0.404419140 C24 C 0.933139450 -0.276304810 0.432577770 C25 C 0.977297900 -0.269218630 0.375010450 C26 C 1.020291190 -0.056182440 0.317487890 C27 C 0.792539000 -0.288110010 0.314777580 C28 C 0.906980910 -0.258906710 0.767331780 C29 C 1.022494360 -0.251460200 0.315997190 N1 N 0.814965380 0.006635860 0.344875330 N2 N 0.906076740 0.029884010 0.705127990 N3 N 0.998032160 0.035812100 0.345838580 H1 H 0.905874820 0.168493040 0.464926770 H2 H 0.814707250 0.152300570 0.344802710 H3 H 0.905676950 0.187394500 0.588636190 H4 H 0.905581550 0.175488310 0.704122660 H5 H 0.908112360 -0.532439940 0.593363240 H6 H 0.858656210 0.175398790 0.402744130 H7 H 0.908216160 -0.522816910 0.466759380 H8 H 0.953127810 0.190451510 0.403240400 H9 H 0.860024050 -0.544708210 0.403222280 H10 H 0.956641250 -0.529308900 0.403750160 H11 H 0.997302270 0.181401580 0.345759240 H12 H 1.040367370 -0.319965270 0.293188040 H13 H 0.907158060 -0.328551370 0.813660560 H14 H 0.775194030 -0.362226010 0.291790730 H15 H 0.905951900 0.029808450 0.804390900 H16 H 0.777147070 -0.003060820 0.295028530 H17 H 1.035974970 0.038189380 0.296382440 O1 O 0.814679250 -0.582586490 0.343420940 O2 O 1.002312510 -0.552682140 0.344406130 O3 O 0.908065170 -0.558758230 0.712679740 #END data_TH1_00611 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 21.9006 _cell_length_b 11.5885 _cell_length_c 23.2645 _cell_angle_alpha 90.0 _cell_angle_beta 69.1132 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.219853750 0.902196800 0.693860620 C2 C 0.018926860 1.222941540 0.834695260 C3 C 0.382596020 1.136480280 0.622621980 C4 C 0.128373330 0.956404640 0.796608820 C5 C 0.079994840 1.036485660 0.829326440 C6 C 0.502760420 1.090287240 0.633842330 C7 C 0.271040700 1.079811660 0.641199830 C8 C 0.436563800 1.221078110 0.596971980 C9 C 0.069801050 1.137867390 0.800660280 C10 C 0.391575860 1.035106390 0.651980610 C11 C -0.005543350 1.092576530 0.923191550 C12 C 0.108616900 1.158372290 0.738755100 C13 C 0.201007640 0.877506220 0.637849780 C14 C 0.340060290 0.955475970 0.676127190 C15 C 0.201991630 1.088932580 0.639816800 C16 C 0.155858770 1.080312420 0.706751600 C17 C 0.175874380 0.762209460 0.563414040 C18 C 0.165591490 0.978834650 0.736083710 C19 C 0.193508460 0.770066340 0.615954190 C20 C 0.280708380 0.978337130 0.670570660 C21 C 0.147449370 0.855320220 0.478278880 C22 C 0.321377080 1.157431800 0.617657540 C23 C 0.174081810 0.971092340 0.557189860 C24 C 0.191294480 0.978926720 0.608461930 C25 C 0.166054530 0.862529410 0.533717650 C26 C 0.150878560 0.645081380 0.489349030 C27 C 0.497372600 1.189320080 0.605096410 C28 C -0.017835320 1.191643410 0.898377990 C29 C 0.140713420 0.738080440 0.458649760 N1 N 0.451875850 1.014724800 0.656798520 N2 N 0.041731580 1.016553640 0.890256400 N3 N 0.167946270 0.655490620 0.540206510 H1 H 0.227343370 0.823920620 0.716516560 H2 H 0.458192740 0.942132930 0.677822750 H3 H 0.135850980 0.878426700 0.819158890 H4 H 0.049112180 0.943959350 0.910676920 H5 H 0.099564640 1.237215240 0.718016750 H6 H 0.347497980 0.877495660 0.698698140 H7 H 0.194516640 1.167095080 0.617196860 H8 H 0.200976610 0.692114330 0.638529640 H9 H 0.316038140 1.236248610 0.594798120 H10 H 0.166174010 1.046665060 0.533280200 H11 H 0.174998010 0.583822330 0.561527770 H12 H 0.127258130 0.727010310 0.418547130 H13 H -0.055576610 1.250053690 0.925636120 H14 H 0.538533450 1.247361590 0.587429900 H15 H -0.032346840 1.067867440 0.970404680 H16 H 0.547529830 1.065247390 0.640306250 H17 H 0.146103590 0.557342350 0.475456810 O1 O 0.429698110 1.309972020 0.571227360 O2 O 0.138687680 0.941775760 0.451725410 O3 O 0.009305350 1.311853130 0.810523520 #END data_TH1_00612 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 14.5534 _cell_length_b 12.2186 _cell_length_c 15.8588 _cell_angle_alpha 90.0 _cell_angle_beta 122.5248 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.160689400 0.777699450 0.869343190 C2 C 0.017142690 0.583317090 1.113104410 C3 C 0.312185170 0.496611810 0.828548300 C4 C 0.006019070 0.742353840 0.900759850 C5 C -0.025782940 0.693894500 0.961915290 C6 C 0.261276220 0.433211830 0.639242070 C7 C 0.285504870 0.620937090 0.931982890 C8 C 0.367579190 0.398866520 0.820052260 C9 C 0.049732910 0.634770540 1.048038740 C10 C 0.235648610 0.556269000 0.743276040 C11 C -0.165264410 0.657677290 0.995904200 C12 C 0.157689740 0.624587800 1.072413630 C13 C 0.257860270 0.847312890 0.944663280 C14 C 0.183625090 0.648840660 0.752213650 C15 C 0.301835220 0.668831550 1.028118270 C16 C 0.188872980 0.671825190 1.012811520 C17 C 0.368425670 1.008755700 1.010980720 C18 C 0.112231290 0.730989190 0.926534280 C19 C 0.273835320 0.956266900 0.934097310 C20 C 0.208806220 0.680126310 0.845750650 C21 C 0.545520720 1.005329530 1.178858310 C22 C 0.336203680 0.530609590 0.923116930 C23 C 0.426855140 0.839579950 1.105916230 C24 C 0.334584750 0.788215160 1.030951620 C25 C 0.445468570 0.950848920 1.097291360 C26 C 0.477896260 1.171392940 1.075963190 C27 C 0.335581960 0.372292350 0.718160570 C28 C -0.096755510 0.599802860 1.079666010 C29 C 0.555130450 1.120481470 1.160806100 N1 N 0.212176110 0.522612130 0.650309890 N2 N -0.131972680 0.703754840 0.938104570 N3 N 0.386967350 1.118245580 1.002696420 H1 H 0.101520160 0.823332060 0.802782860 H2 H 0.157387270 0.565420630 0.589396180 H3 H -0.052892830 0.787811380 0.834452500 H4 H -0.185871610 0.746090510 0.876443510 H5 H 0.213847360 0.578552450 1.139187080 H6 H 0.124682440 0.694319110 0.685935310 H7 H 0.360912370 0.623260340 1.094573630 H8 H 0.214885790 1.001694870 0.867785620 H9 H 0.395488130 0.482946700 0.987288830 H10 H 0.487714180 0.797298190 1.173273860 H11 H 0.331733140 1.159520510 0.940873270 H12 H 0.626185180 1.164776680 1.217398920 H13 H -0.125561630 0.564335160 1.123827120 H14 H 0.373000950 0.301998970 0.706963670 H15 H -0.250122730 0.670798880 0.969901050 H16 H 0.236488020 0.414738130 0.563022070 H17 H 0.483625240 1.256873530 1.061239370 O1 O 0.434521290 0.345755200 0.893499360 O2 O 0.613674930 0.956247110 1.254675130 O3 O 0.081766100 0.531415850 1.188482910 #END data_TH1_00613 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,+z 3 1/4-x,1/4+y,1/4+z 4 1/4+x,1/4-y,1/4+z 5 +x,1/2+y,1/2+z 6 -x,1/2-y,1/2+z 7 1/4-x,3/4+y,3/4+z 8 1/4+x,3/4-y,3/4+z 9 1/2+x,+y,1/2+z 10 1/2-x,-y,1/2+z 11 3/4-x,1/4+y,3/4+z 12 3/4+x,1/4-y,3/4+z 13 1/2+x,1/2+y,+z 14 1/2-x,1/2-y,+z 15 3/4-x,3/4+y,1/4+z 16 3/4+x,3/4-y,1/4+z _cell_length_a 16.5729 _cell_length_b 41.5638 _cell_length_c 16.3795 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.266626020 0.321778040 0.171523690 C2 C 0.095550730 0.279759770 0.461408970 C3 C 0.497513740 0.344985400 0.277913690 C4 C 0.179336000 0.278824410 0.244467140 C5 C 0.138438520 0.269443100 0.316099970 C6 C 0.640829570 0.320994910 0.212882820 C7 C 0.352128330 0.348573820 0.273069240 C8 C 0.574932930 0.353985600 0.317716830 C9 C 0.138471030 0.289397060 0.385527330 C10 C 0.496088500 0.324814920 0.208905790 C11 C 0.057382540 0.230645920 0.387785950 C12 C 0.179961700 0.318913660 0.382548360 C13 C 0.229608470 0.354789860 0.154839510 C14 C 0.422324550 0.316440460 0.171646150 C15 C 0.267615150 0.359094970 0.299022990 C16 C 0.219913300 0.328108490 0.312688720 C17 C 0.166082360 0.396515060 0.076403270 C18 C 0.219401850 0.307846260 0.243390880 C19 C 0.198112340 0.365154510 0.081622730 C20 C 0.351543030 0.328299150 0.203795960 C21 C 0.132616730 0.450079760 0.140131720 C22 C 0.424180100 0.356723080 0.309352840 C23 C 0.198834100 0.405678650 0.218881060 C24 C 0.230125080 0.375078800 0.224087380 C25 C 0.166225170 0.416961010 0.144901850 C26 C 0.102473110 0.437967820 -0.003287440 C27 C 0.646419500 0.340269340 0.279317510 C28 C 0.055048530 0.248692030 0.456598550 C29 C 0.100757260 0.458825960 0.060220410 N1 N 0.568353410 0.313300050 0.178106110 N2 N 0.097571340 0.240406130 0.319219470 N3 N 0.133958790 0.407685200 0.003678830 H1 H 0.266214370 0.306134200 0.118077910 H2 H 0.567192000 0.298871390 0.128723600 H3 H 0.178943240 0.263248730 0.191218390 H4 H 0.097631590 0.226165600 0.269472750 H5 H 0.178847400 0.333724310 0.437010270 H6 H 0.421885180 0.300858640 0.118409240 H7 H 0.268031400 0.374713880 0.352390360 H8 H 0.197716490 0.349566740 0.028396780 H9 H 0.427325240 0.372197520 0.362529920 H10 H 0.198050870 0.422004650 0.270484590 H11 H 0.133919800 0.393014730 -0.045256890 H12 H 0.075440230 0.482629380 0.052773230 H13 H 0.022731620 0.240305380 0.509871190 H14 H 0.704664960 0.345912440 0.305430500 H15 H 0.027656560 0.207511340 0.383062580 H16 H 0.693254660 0.310585630 0.183525420 H17 H 0.079093970 0.444034220 -0.063092540 O1 O 0.577436850 0.371534070 0.377939150 O2 O 0.132208020 0.468274250 0.199159470 O3 O 0.094893000 0.296816250 0.522583540 #END data_TH1_00614 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,-z _cell_length_a 11.9766 _cell_length_b 12.4089 _cell_length_c 18.3138 _cell_angle_alpha 58.6727 _cell_angle_beta 43.9159 _cell_angle_gamma 44.5365 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.657632840 0.510491180 0.680926390 C2 C 0.202072040 0.281525000 0.882655770 C3 C 0.369317460 0.720906140 0.946915300 C4 C 0.647398470 0.284577060 0.718566360 C5 C 0.531596470 0.233207300 0.768826850 C6 C 0.581390440 0.657147800 0.998334660 C7 C 0.365464730 0.680553780 0.833333940 C8 C 0.260293610 0.797625490 1.039680750 C9 C 0.325711520 0.334382940 0.829297940 C10 C 0.575032020 0.618227250 0.885990600 C11 C 0.510526020 0.028966470 0.807247430 C12 C 0.236621130 0.487902790 0.839005370 C13 C 0.583957840 0.648201900 0.616823100 C14 C 0.676906470 0.546144200 0.798177410 C15 C 0.277368620 0.699794510 0.792258170 C16 C 0.349409200 0.538240180 0.790010490 C17 C 0.607203990 0.809100120 0.463816760 C18 C 0.556023850 0.435454860 0.729507140 C19 C 0.698763330 0.675825290 0.511346240 C20 C 0.572068730 0.577684550 0.772809510 C21 C 0.303415310 1.053423960 0.473846200 C22 C 0.266280940 0.750807010 0.919011370 C23 C 0.288249950 0.881122240 0.630739780 C24 C 0.377358160 0.751108120 0.677262300 C25 C 0.401613310 0.912506690 0.523108540 C26 C 0.633883350 0.968549210 0.309604970 C27 C 0.383873320 0.756966550 1.060160000 C28 C 0.312045540 0.120248040 0.866480940 C29 C 0.437076870 1.072577510 0.362093040 N1 N 0.676030470 0.589024650 0.913645930 N2 N 0.618854290 0.082184310 0.759436830 N3 N 0.718386930 0.840295270 0.357914420 H1 H 0.817037680 0.431133860 0.634260640 H2 H 0.823221390 0.515517490 0.869941000 H3 H 0.806181860 0.205568010 0.672079130 H4 H 0.766192940 0.009987790 0.716134740 H5 H 0.077831090 0.562896640 0.886108270 H6 H 0.835684990 0.467089810 0.751672040 H7 H 0.118204240 0.779028060 0.838860450 H8 H 0.857539520 0.596761260 0.464887690 H9 H 0.108010730 0.830405640 0.967498510 H10 H 0.130361440 0.962984270 0.674206450 H11 H 0.865469680 0.766148010 0.315640150 H12 H 0.374653780 1.172941070 0.321650680 H13 H 0.230470540 0.074726630 0.903305790 H14 H 0.313301910 0.808976970 1.126630130 H15 H 0.594744500 -0.091092030 0.794331700 H16 H 0.675588710 0.625556490 1.012314820 H17 H 0.735475640 0.980828130 0.226594390 O1 O 0.080962330 0.887469830 1.093803370 O2 O 0.124376180 1.145011690 0.524208680 O3 O 0.022355450 0.367954620 0.935748950 #END data_TH1_00615 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 -x,-y,-z 4 +x,-y,1/2+z _cell_length_a 6.9158 _cell_length_b 12.5163 _cell_length_c 39.7604 _cell_angle_alpha 90.0 _cell_angle_beta 82.4127 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.814895030 0.768021980 0.910316320 C2 C 0.323842870 0.886997330 1.034308260 C3 C 0.581451660 0.977845190 0.839594810 C4 C 0.784285130 0.827740400 0.973161980 C5 C 0.660068770 0.856225380 1.002819790 C6 C 0.823586570 1.107972890 0.795378130 C7 C 0.544942640 0.845785420 0.884279950 C8 C 0.490953380 1.048186540 0.815886460 C9 C 0.456291310 0.857105490 1.003182520 C10 C 0.784742370 0.976499780 0.839867440 C11 C 0.620195310 0.911824430 1.061223440 C12 C 0.377844110 0.829127560 0.973485810 C13 C 0.734110570 0.658804320 0.902164930 C14 C 0.868986470 0.909467250 0.862454750 C15 C 0.438741190 0.769028290 0.910321690 C16 C 0.498855330 0.801309000 0.944516160 C17 C 0.743621470 0.472027120 0.888234410 C18 C 0.703242730 0.800742490 0.944494010 C19 C 0.841046820 0.566720720 0.895316530 C20 C 0.749302610 0.845197600 0.884292380 C21 C 0.435838510 0.372050580 0.880719850 C22 C 0.462976650 0.911258300 0.862215740 C23 C 0.434897240 0.566792660 0.895247320 C24 C 0.529739670 0.659289750 0.902163250 C25 C 0.540169780 0.471421990 0.888152320 C26 C 0.756512960 0.284983100 0.874277360 C27 C 0.629346110 1.113096430 0.793818230 C28 C 0.423191620 0.914288180 1.063275140 C29 C 0.561360490 0.278949870 0.873791160 N1 N 0.900959780 1.042119240 0.817577370 N2 N 0.736848150 0.883820580 1.032080370 N3 N 0.846839180 0.378053990 0.881239680 H1 H 0.972577460 0.767605030 0.910313720 H2 H 1.046384560 1.041026700 0.817815640 H3 H 0.941356850 0.827317880 0.973148140 H4 H 0.882698130 0.883142140 1.031762870 H5 H 0.220412080 0.830601550 0.974589850 H6 H 1.026042770 0.909025510 0.862461220 H7 H 0.281297750 0.769453120 0.910323660 H8 H 0.998110500 0.566334360 0.895313730 H9 H 0.307032010 0.914150750 0.861375470 H10 H 0.278461810 0.563686220 0.894984460 H11 H 0.992405110 0.378670700 0.881311750 H12 H 0.494198970 0.204123180 0.868191360 H13 H 0.334866110 0.936789300 1.086701240 H14 H 0.572595030 1.166024810 0.775975060 H15 H 0.696580290 0.931818970 1.082471540 H16 H 0.928611550 1.155573350 0.779191200 H17 H 0.852096260 0.216684730 0.869195750 O1 O 0.314018640 1.050527220 0.815266810 O2 O 0.258549220 0.369896330 0.880516080 O3 O 0.145804650 0.888282750 1.035131180 #END data_TH1_00616 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 6.9266 _cell_length_b 24.1133 _cell_length_c 20.292 _cell_angle_alpha 90.0 _cell_angle_beta 69.2693 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.339885340 0.333006240 0.366441250 C2 C -0.278753160 0.458151340 0.584583880 C3 C 0.242658920 0.398370620 0.182748420 C4 C 0.244441470 0.395913050 0.476834850 C5 C 0.089714780 0.425867300 0.529016080 C6 C 0.569659420 0.438298020 0.067596710 C7 C 0.120227370 0.357523080 0.298954540 C8 C 0.197827520 0.420296930 0.121184550 C9 C -0.114283860 0.426713700 0.529816390 C10 C 0.445271440 0.397636080 0.183295300 C11 C -0.010385160 0.484389970 0.631600620 C12 C -0.162025750 0.397207080 0.477726820 C13 C 0.244367060 0.275173010 0.374154430 C14 C 0.486004370 0.376740220 0.241954540 C15 C -0.035988580 0.333910470 0.366749480 C16 C -0.011210810 0.367950890 0.426755600 C17 C 0.228646880 0.176115210 0.387161450 C18 C 0.193044000 0.367439630 0.426554690 C19 C 0.338824190 0.226235810 0.380465340 C20 C 0.324406750 0.357019870 0.298826050 C21 C -0.092521830 0.123400630 0.394438470 C22 C 0.080763210 0.377931090 0.241654870 C23 C -0.067161050 0.226674440 0.380870200 C24 C 0.040139960 0.275631780 0.374326140 C25 C 0.025190410 0.175995140 0.387409690 C26 C 0.216279020 0.076908710 0.400169380 C27 C 0.378565210 0.440187760 0.063696900 C28 C -0.209358440 0.486908310 0.635361910 C29 C 0.020386370 0.073901530 0.400786160 N1 N 0.604276060 0.417780400 0.125249690 N2 N 0.136246280 0.454954960 0.580335280 N3 N 0.319137540 0.126177140 0.393598570 H1 H 0.497452010 0.332629400 0.366310290 H2 H 0.749132000 0.417214240 0.125753830 H3 H 0.401410290 0.395528120 0.476683880 H4 H 0.282315770 0.454294430 0.579659450 H5 H -0.320476020 0.398690670 0.479789220 H6 H 0.642928000 0.376356780 0.241847590 H7 H -0.193313700 0.334290580 0.366877180 H8 H 0.495779400 0.225874540 0.380328270 H9 H -0.073448640 0.379069680 0.239595800 H10 H -0.223953470 0.225180050 0.381239790 H11 H 0.464732180 0.126360290 0.393407400 H12 H -0.056848810 0.034283800 0.406057010 H13 H -0.321784600 0.510558660 0.676565100 H14 H 0.356179230 0.456671890 0.017350170 H15 H 0.044021570 0.505468460 0.668848270 H16 H 0.705741250 0.452878830 0.025427310 H17 H 0.302606780 0.040593200 0.404823710 O1 O 0.022227400 0.421305570 0.119706040 O2 O -0.270021440 0.122427410 0.394746850 O3 O -0.457498540 0.459414570 0.586163900 #END data_TH1_00617 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,1/2+z 3 1/2-x,+y,1/2+z 4 1/2+x,-y,+z _cell_length_a 21.6298 _cell_length_b 12.5414 _cell_length_c 13.4404 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.416189010 0.880042200 0.677358150 C2 C 0.242015770 0.608832000 0.468612440 C3 C 0.380465230 1.178964860 0.529346850 C4 C 0.327208180 0.742034080 0.683865780 C5 C 0.285564700 0.677184460 0.630456870 C6 C 0.356893770 1.364880170 0.636488200 C7 C 0.403616180 0.990562770 0.528189740 C8 C 0.368544300 1.279188540 0.473430880 C9 C 0.285709490 0.676890650 0.525737000 C10 C 0.379950630 1.177310560 0.634052340 C11 C 0.202874700 0.548996150 0.630624300 C12 C 0.328058010 0.742331900 0.474856840 C13 C 0.478322280 0.845538880 0.633955660 C14 C 0.391325400 1.081819210 0.686308380 C15 C 0.417391810 0.880965460 0.483819870 C16 C 0.368734010 0.805680020 0.526860290 C17 C 0.583900060 0.786344220 0.635707200 C18 C 0.368108430 0.805219820 0.632014700 C19 C 0.529891320 0.816189300 0.687432160 C20 C 0.402968500 0.989998640 0.633342840 C21 C 0.641886620 0.755161710 0.475651140 C22 C 0.392506950 1.083838540 0.477312260 C23 C 0.531763150 0.816862870 0.478443680 C24 C 0.479010460 0.846021130 0.528801920 C25 C 0.585199920 0.786477430 0.531008380 C26 C 0.689619710 0.727079150 0.639191150 C27 C 0.356718150 1.371939500 0.535931540 C28 C 0.200604230 0.544974010 0.529987860 C29 C 0.693950760 0.725481120 0.538671220 N1 N 0.368084240 1.271049550 0.685055810 N2 N 0.243826510 0.612719410 0.680324180 N3 N 0.636559600 0.756414550 0.687236780 H1 H 0.415682730 0.879658660 0.758488570 H2 H 0.367739490 1.269682540 0.759974350 H3 H 0.326718070 0.741678540 0.764677980 H4 H 0.243801740 0.613060180 0.755254940 H5 H 0.326996110 0.740301240 0.394245200 H6 H 0.390825600 1.081399140 0.767120230 H7 H 0.417893710 0.881354510 0.402812100 H8 H 0.529372870 0.815822760 0.768243850 H9 H 0.392579460 1.087766650 0.396743600 H10 H 0.534258780 0.816135800 0.397894590 H11 H 0.635526030 0.756378490 0.762149810 H12 H 0.736587150 0.701896230 0.502851290 H13 H 0.167665790 0.493740480 0.492838390 H14 H 0.347700380 1.447350480 0.499692810 H15 H 0.172494090 0.502137980 0.677450980 H16 H 0.348208650 1.432903110 0.684140500 H17 H 0.727796710 0.705298310 0.687224070 O1 O 0.368775880 1.282261430 0.382148880 O2 O 0.643949680 0.754791530 0.384384500 O3 O 0.241407090 0.607482320 0.377298630 #END data_TH1_00618 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 13.5033 _cell_length_b 18.0113 _cell_length_c 39.3469 _cell_angle_alpha 90.0 _cell_angle_beta 142.3804 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.403095580 1.077987640 0.771449830 C2 C 0.694262960 1.079657730 0.984775920 C3 C 0.070421100 1.261397600 0.691717640 C4 C 0.661462150 1.078720490 0.879139190 C5 C 0.727678470 1.079129480 0.930179780 C6 C 0.059391510 1.375854840 0.641090010 C7 C 0.187235250 1.145622120 0.742466820 C8 C -0.047326210 1.322868430 0.665008330 C9 C 0.625829810 1.079233150 0.931206160 C10 C 0.174427810 1.260588840 0.691621960 C11 C 0.962007770 1.079863770 1.030290840 C12 C 0.456583480 1.078930050 0.880503540 C13 C 0.291955940 1.010178050 0.742590600 C14 C 0.285597350 1.202010650 0.717068910 C15 C 0.212201910 1.078179450 0.772208710 C16 C 0.391741240 1.078533800 0.830648580 C17 C 0.177010610 0.894395040 0.693016160 C18 C 0.495381170 1.078428380 0.830203090 C19 C 0.287353450 0.953212610 0.718016960 C20 C 0.290993510 1.145481010 0.742072560 C21 C -0.043832950 0.832060300 0.666889530 C22 C 0.078804090 1.202839290 0.717607560 C23 C 0.080589320 0.952790260 0.718568220 C24 C 0.188200720 1.010244270 0.742986620 C25 C 0.073027060 0.893785750 0.693122780 C26 C 0.063586210 0.778455020 0.643355090 C27 C -0.043922390 1.379991460 0.639707070 C28 C 0.870957810 1.079982580 1.034196040 C29 C -0.039655560 0.774490510 0.642009350 N1 N 0.165902730 1.318294340 0.666112480 N2 N 0.894186590 1.079446220 0.980142770 N3 N 0.169283830 0.836256820 0.667938630 H1 H 0.483117780 1.077910710 0.771131850 H2 H 0.240434580 1.317602240 0.666092740 H3 H 0.741126610 1.078646060 0.878803720 H4 H 0.966832850 1.079375620 0.979309990 H5 H 0.381493030 1.079027750 0.882709140 H6 H 0.365329430 1.201910790 0.716762570 H7 H 0.132301360 1.078262310 0.772526480 H8 H 0.367070720 0.953155410 0.717704230 H9 H -0.002893370 1.205091050 0.716964280 H10 H -0.001069260 0.950686060 0.717945060 H11 H 0.243798460 0.836806920 0.667910500 H12 H -0.121867540 0.728027610 0.622232500 H13 H 0.928239270 1.080318940 1.074496520 H14 H -0.126768580 1.426261920 0.619585530 H15 H 1.093395150 1.080090410 1.066532820 H16 H 0.063671670 1.417751630 0.622524500 H17 H 0.068435800 0.736225660 0.625099450 O1 O -0.138993740 1.324589080 0.664663730 O2 O -0.135532290 0.830527460 0.666533630 O3 O 0.607496540 1.079778280 0.986544610 #END data_TH1_00619 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,1/2+y,1/2-z 4 1/2-x,-y,1/2+z _cell_length_a 19.5361 _cell_length_b 10.2532 _cell_length_c 12.6309 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.007816790 0.118793260 0.689217450 C2 C -0.208107860 0.482156650 0.578404850 C3 C 0.178109200 0.385163220 0.711882750 C4 C -0.113485920 0.210948400 0.724530560 C5 C -0.164765250 0.300720230 0.695197420 C6 C 0.263491060 0.388086710 0.888684430 C7 C 0.080510650 0.294449460 0.620460710 C8 C 0.235860130 0.479590150 0.714331450 C9 C -0.154403060 0.387071030 0.610068630 C10 C 0.166455860 0.298823480 0.796618130 C11 C -0.276868300 0.391244890 0.723270500 C12 C -0.092035450 0.382684250 0.554439140 C13 C 0.021077140 0.047923040 0.584826970 C14 C 0.111541420 0.209673080 0.793443270 C15 C 0.028244840 0.277362210 0.531576580 C16 C -0.041928090 0.295135830 0.582959240 C17 C 0.035738960 -0.135150780 0.468440290 C18 C -0.052990390 0.208949990 0.668599510 C19 C 0.022729400 -0.085174930 0.570473640 C20 C 0.069378430 0.208268350 0.706081720 C21 C 0.060646460 -0.102054470 0.274481180 C22 C 0.134135140 0.381391390 0.623695100 C23 C 0.044867530 0.085066240 0.399608100 C24 C 0.032181080 0.134017520 0.499138440 C25 C 0.046879880 -0.050486820 0.382435760 C26 C 0.050252840 -0.319899590 0.353303000 C27 C 0.277521040 0.473663470 0.809931740 C28 C -0.270178900 0.476869220 0.642273700 C29 C 0.061383890 -0.243917880 0.267292020 N1 N 0.209815670 0.302766070 0.883299210 N2 N -0.226187050 0.305284920 0.749810740 N3 N 0.037757030 -0.268504240 0.451303450 H1 H -0.000745510 0.052326080 0.755303000 H2 H 0.201382870 0.240897870 0.943839940 H3 H -0.121992830 0.144727730 0.790353770 H4 H -0.233489910 0.243413880 0.810699810 H5 H -0.085640980 0.450446470 0.489310150 H6 H 0.102992930 0.143448680 0.859251220 H7 H 0.036796030 0.343736330 0.465596470 H8 H 0.014203090 -0.151354390 0.636318140 H9 H 0.144480510 0.449115590 0.559765670 H10 H 0.053654050 0.147631480 0.331775780 H11 H 0.029771740 -0.328903690 0.512956490 H12 H 0.071139210 -0.287526760 0.190798540 H13 H -0.311213470 0.543676710 0.623224580 H14 H 0.320369140 0.539959660 0.816547140 H15 H -0.322591030 0.385873220 0.771581790 H16 H 0.293858040 0.382256810 0.960278940 H17 H 0.050601690 -0.425436680 0.349502310 O1 O 0.246857500 0.555680300 0.641257650 O2 O 0.070508980 -0.029841780 0.198485730 O3 O -0.200042070 0.558272330 0.504439290 #END data_TH1_00620 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,+z 3 1/4-x,1/4+y,1/4+z 4 1/4+x,1/4-y,1/4+z 5 +x,1/2+y,1/2+z 6 -x,1/2-y,1/2+z 7 1/4-x,3/4+y,3/4+z 8 1/4+x,3/4-y,3/4+z 9 1/2+x,+y,1/2+z 10 1/2-x,-y,1/2+z 11 3/4-x,1/4+y,3/4+z 12 3/4+x,1/4-y,3/4+z 13 1/2+x,1/2+y,+z 14 1/2-x,1/2-y,+z 15 3/4-x,3/4+y,1/4+z 16 3/4+x,3/4-y,1/4+z _cell_length_a 11.3055 _cell_length_b 30.3088 _cell_length_c 32.9999 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.528110600 0.621242840 0.317077820 C2 C 0.035940210 0.568530100 0.327588310 C3 C 0.487019360 0.749700190 0.262575340 C4 C 0.354072990 0.591243020 0.360034250 C5 C 0.234009370 0.578739200 0.361384080 C6 C 0.595430410 0.824172800 0.295398410 C7 C 0.449391660 0.671309450 0.265294860 C8 C 0.469031560 0.792937330 0.242189590 C9 C 0.162662020 0.581624290 0.326532170 C10 C 0.557104820 0.746163520 0.297676060 C11 C 0.068287590 0.551054920 0.399344670 C12 C 0.212802060 0.597194750 0.290215820 C13 C 0.574540130 0.593036170 0.282166170 C14 C 0.573571460 0.704993140 0.316754140 C15 C 0.398131490 0.626894310 0.252236480 C16 C 0.329965880 0.609414810 0.288842320 C17 C 0.704734940 0.542700750 0.247981180 C18 C 0.400642250 0.606352850 0.324059620 C19 C 0.673872080 0.566757000 0.282990730 C20 C 0.519996960 0.668213370 0.300526110 C21 C 0.666880430 0.520233390 0.175589220 C22 C 0.433422750 0.711519370 0.246714070 C23 C 0.534216060 0.572585920 0.212784530 C24 C 0.503961910 0.596090260 0.246924990 C25 C 0.635212210 0.545447980 0.212690190 C26 C 0.836288380 0.492251050 0.214324900 C27 C 0.529195060 0.829845890 0.261597500 C28 C -0.005111780 0.553019260 0.366956610 C29 C 0.773308570 0.493421230 0.179427060 N1 N 0.609733590 0.783795470 0.313215600 N2 N 0.184413480 0.563413940 0.397082040 N3 N 0.804082630 0.515970680 0.247797400 H1 H 0.582595620 0.618875650 0.344259590 H2 H 0.659846420 0.781188370 0.338333440 H3 H 0.408374420 0.588891590 0.387102600 H4 H 0.235626220 0.561379140 0.421983170 H5 H 0.155532220 0.599028440 0.263924380 H6 H 0.627834830 0.702619450 0.343829840 H7 H 0.343725930 0.629261210 0.225096770 H8 H 0.728128550 0.564408770 0.310069890 H9 H 0.380016620 0.715345280 0.219660040 H10 H 0.482560100 0.573990590 0.185140670 H11 H 0.853700800 0.514054790 0.273082460 H12 H 0.801084350 0.474275770 0.153457670 H13 H -0.096579250 0.543004590 0.369714570 H14 H 0.519571970 0.862222110 0.248215900 H15 H 0.039395030 0.539619630 0.428825410 H16 H 0.640775010 0.851191780 0.310239730 H17 H 0.915565760 0.472531180 0.217745960 O1 O 0.408226220 0.796703730 0.211568060 O2 O 0.607426300 0.522198730 0.144517450 O3 O -0.027730300 0.570817440 0.297532180 #END data_TH1_00621 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,+z 3 1/4-x,1/4+y,1/4+z 4 1/4+x,1/4-y,1/4+z 5 +x,1/2+y,1/2+z 6 -x,1/2-y,1/2+z 7 1/4-x,3/4+y,3/4+z 8 1/4+x,3/4-y,3/4+z 9 1/2+x,+y,1/2+z 10 1/2-x,-y,1/2+z 11 3/4-x,1/4+y,3/4+z 12 3/4+x,1/4-y,3/4+z 13 1/2+x,1/2+y,+z 14 1/2-x,1/2-y,+z 15 3/4-x,3/4+y,1/4+z 16 3/4+x,3/4-y,1/4+z _cell_length_a 25.966 _cell_length_b 39.4729 _cell_length_c 12.5553 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.890452860 0.925930400 0.878771520 C2 C 1.067703200 0.929790240 1.159553860 C3 C 0.775156080 0.967827690 1.088158930 C4 C 0.985380050 0.943190800 0.911400300 C5 C 1.027619150 0.943642630 0.981962010 C6 C 0.712115020 1.021226760 1.024049830 C7 C 0.843717160 0.928460670 1.048332620 C8 C 0.736219500 0.981005830 1.164490770 C9 C 1.023421930 0.929464640 1.084455960 C10 C 0.780317490 0.981857690 0.985652370 C11 C 1.115569860 0.958902460 1.018055290 C12 C 0.976400240 0.914792120 1.115722690 C13 C 0.876985700 0.888266440 0.876093170 C14 C 0.817367110 0.969157650 0.913913220 C15 C 0.881694290 0.899557570 1.067788180 C16 C 0.935133650 0.914329460 1.046962380 C17 C 0.857407840 0.834323760 0.797470320 C18 C 0.939863480 0.928653080 0.944252180 C19 C 0.869744220 0.868920740 0.786060100 C20 C 0.848499390 0.942777330 0.945623820 C21 C 0.839554520 0.783268850 0.912273360 C22 C 0.807533220 0.940887670 1.118243430 C23 C 0.860180690 0.840148170 0.989748310 C24 C 0.872220500 0.873919700 0.978764960 C25 C 0.852549830 0.819723300 0.899249880 C26 C 0.837870240 0.780542480 0.717047590 C27 C 0.705164970 1.008890240 1.123682490 C28 C 1.114100840 0.945720670 1.117608580 C29 C 0.832631230 0.764943080 0.812519340 N1 N 0.748401590 1.008368370 0.956273650 N2 N 1.073938030 0.958071290 0.951424410 N3 N 0.849871220 0.814161750 0.708555260 H1 H 0.894123840 0.936987220 0.799538370 H2 H 0.752161030 1.018368510 0.882888000 H3 H 0.989019670 0.954202330 0.832472330 H4 H 1.076853990 0.968202900 0.878052940 H5 H 0.974411200 0.904096600 1.195137340 H6 H 0.821037610 0.980163210 0.834983040 H7 H 0.878027850 0.888519970 1.146904740 H8 H 0.873400270 0.879942550 0.707149580 H9 H 0.802593560 0.930643310 1.197695480 H10 H 0.856161150 0.828149380 1.066963280 H11 H 0.853365930 0.824661820 0.635806560 H12 H 0.823106370 0.738300890 0.816610200 H13 H 1.147692600 0.946771980 1.168435260 H14 H 0.676125460 1.019610190 1.175430510 H15 H 1.149685880 0.970829700 0.985517610 H16 H 0.689418620 1.041925900 0.992350580 H17 H 0.832874760 0.767346940 0.642112860 O1 O 0.731132960 0.969121000 1.254221110 O2 O 0.835132080 0.770069790 1.000322680 O3 O 1.064805880 0.917569860 1.249255270 #END data_TH1_00622 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 26.652 _cell_length_b 10.6251 _cell_length_c 22.8791 _cell_angle_alpha 90.0 _cell_angle_beta 51.2693 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.267885430 1.083980660 0.187091090 C2 C 0.472162140 0.729374490 0.089921740 C3 C 0.116489800 0.825011060 0.250970420 C4 C 0.356141360 1.004510660 0.193618400 C5 C 0.405473630 0.916579080 0.168653240 C6 C -0.005332150 0.841373960 0.390068690 C7 C 0.225025430 0.904099890 0.163600070 C8 C 0.066601640 0.732598940 0.269241400 C9 C 0.420240030 0.822608470 0.116659420 C10 C 0.102902240 0.918969080 0.302444260 C11 C 0.488273340 0.837419410 0.171835090 C12 C 0.385043030 0.817490070 0.089829280 C13 C 0.288443780 1.138300690 0.113176250 C14 C 0.150575490 1.006122730 0.284521150 C15 C 0.294229650 0.911201350 0.090969850 C16 C 0.336876830 0.903229270 0.114134980 C17 C 0.313177100 1.298696580 0.024701970 C18 C 0.322536450 0.997132050 0.166358390 C19 C 0.293440390 1.264114650 0.095818230 C20 C 0.210748230 0.997998290 0.215796980 C21 C 0.348442350 1.241538430 -0.103014120 C22 C 0.178434960 0.819120090 0.181188470 C23 C 0.322024470 1.078404860 -0.008462080 C24 C 0.302765350 1.044477920 0.060922070 C25 C 0.327583490 1.206204930 -0.027847160 C26 C 0.337696970 1.460862590 -0.063032110 C27 C 0.004569990 0.748815430 0.343153230 C28 C 0.504880010 0.744803070 0.121957340 C29 C 0.352256200 1.376699750 -0.116091710 N1 N 0.041898500 0.924528720 0.371074040 N2 N 0.440182980 0.921363580 0.194971100 N3 N 0.318684910 1.424390730 0.005470310 H1 H 0.256840200 1.156405280 0.227387350 H2 H 0.032281720 0.991836520 0.407819420 H3 H 0.345122600 1.076663640 0.233757780 H4 H 0.429533250 0.988676340 0.232174750 H5 H 0.397576720 0.744023890 0.049854810 H6 H 0.139595520 1.078278900 0.324641770 H7 H 0.305254940 0.838879720 0.050739130 H8 H 0.282430760 1.336231510 0.135971060 H9 H 0.187362740 0.745695890 0.142801930 H10 H 0.333456470 1.009494740 -0.050152410 H11 H 0.308351780 1.490413380 0.043157780 H12 H 0.367151860 1.408518160 -0.169763150 H13 H 0.543154020 0.679822230 0.104753630 H14 H -0.033776540 0.684466960 0.359816410 H15 H 0.512030970 0.850360850 0.196223550 H16 H -0.051077790 0.854884030 0.445180130 H17 H 0.340249320 1.561616520 -0.071726800 O1 O 0.077510780 0.649970330 0.225128400 O2 O 0.361199910 1.162302700 -0.149595010 O3 O 0.485747430 0.646717090 0.044629180 #END data_TH1_00623 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,+y,1/2-z 4 1/2-x,1/2-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,-y,1/2+z 8 1/2+x,1/2+y,1/2-z _cell_length_a 14.9223 _cell_length_b 13.1153 _cell_length_c 35.598 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.423273900 0.750293540 0.624423020 C2 C 0.716727100 1.040203940 0.623435980 C3 C 0.267464750 0.866724310 0.531799440 C4 C 0.594141410 0.784920500 0.623919950 C5 C 0.663649520 0.857743910 0.623680910 C6 C 0.209390380 0.739830040 0.473890600 C7 C 0.347262270 0.887840060 0.590317750 C8 C 0.213983800 0.912051920 0.500759540 C9 C 0.643991880 0.962704370 0.623683930 C10 C 0.288585540 0.762137200 0.532152080 C11 C 0.821297750 0.895807620 0.623189600 C12 C 0.553829810 0.994148320 0.623925440 C13 C 0.369098710 0.782950140 0.658790310 C14 C 0.339332210 0.719967680 0.561731880 C15 C 0.385151890 0.943841830 0.624429850 C16 C 0.485902810 0.923181080 0.624157380 C17 C 0.291537460 0.762845720 0.717430790 C18 C 0.506563290 0.818008590 0.624154330 C19 C 0.341338930 0.720449940 0.687613270 C20 C 0.368003190 0.782688600 0.590332690 C21 C 0.217960430 0.913004090 0.749087890 C22 C 0.297722510 0.928864240 0.561425120 C23 C 0.299752050 0.929349930 0.687939440 C24 C 0.348360530 0.888103280 0.658813260 C25 C 0.270436840 0.867437440 0.717795640 C26 C 0.214191890 0.740979100 0.776149890 C27 C 0.186780600 0.839692990 0.471853700 C28 C 0.807002050 0.997789940 0.623179310 C29 C 0.191657450 0.840860010 0.778211820 N1 N 0.258718240 0.701176470 0.502958000 N2 N 0.752441360 0.827028830 0.623433910 N3 N 0.262590160 0.702103050 0.746848790 H1 H 0.439254730 0.669158970 0.624418400 H2 H 0.273907410 0.626361780 0.503267640 H3 H 0.610030030 0.704097010 0.623914260 H4 H 0.766352220 0.751888320 0.623430060 H5 H 0.540926250 1.075485670 0.623917010 H6 H 0.355266640 0.639155780 0.561739020 H7 H 0.369195640 1.024853820 0.624431390 H8 H 0.357263230 0.639635540 0.687598840 H9 H 0.280339940 1.009059890 0.560330190 H10 H 0.282410130 1.009555470 0.689048450 H11 H 0.277763550 0.627284480 0.746529940 H12 H 0.153297440 0.869307130 0.801763460 H13 H 0.862904050 1.050275820 0.622981050 H14 H 0.147686290 0.867963600 0.448486150 H15 H 0.887869620 0.862888870 0.623006250 H16 H 0.189793050 0.684946640 0.452688680 H17 H 0.195256390 0.686254040 0.797512300 O1 O 0.194895670 1.003062180 0.499938800 O2 O 0.198861370 1.004010950 0.749913270 O3 O 0.700961530 1.132061080 0.623422300 #END data_TH1_00624 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,-z _cell_length_a 12.6486 _cell_length_b 13.38 _cell_length_c 15.0528 _cell_angle_alpha 111.3675 _cell_angle_beta 133.714 _cell_angle_gamma 49.495 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.424615050 0.625268080 0.299496190 C2 C -0.200575400 0.893685900 -0.210259440 C3 C 0.801363340 0.639058950 0.359785920 C4 C 0.081984970 0.809170200 0.136411980 C5 C -0.066758920 0.871900340 0.011531270 C6 C 0.991135100 0.732742640 0.566894330 C7 C 0.585020310 0.590028640 0.241365450 C8 C 0.929111310 0.640966840 0.374654830 C9 C -0.044716400 0.828316450 -0.078288150 C10 C 0.776034300 0.683381440 0.447903560 C11 C -0.383833810 1.040370690 -0.145015850 C12 C 0.128149780 0.721039630 -0.041784020 C13 C 0.493932570 0.479972010 0.285965910 C14 C 0.654563190 0.681107960 0.432876090 C15 C 0.468961040 0.542813940 0.135280170 C16 C 0.273479800 0.659698900 0.080058010 C17 C 0.594946440 0.264287670 0.327255720 C18 C 0.249490020 0.704441480 0.169332460 C19 C 0.531526770 0.396369910 0.350904250 C20 C 0.560851250 0.634815240 0.330546800 C21 C 0.686359700 0.079279010 0.212933250 C22 C 0.703640670 0.592314680 0.256187860 C23 C 0.579960280 0.306158900 0.173793240 C24 C 0.518060130 0.435101730 0.196756710 C25 C 0.619556690 0.218351620 0.238662440 C26 C 0.695741810 0.049028710 0.370089810 C27 C 1.021753650 0.691581260 0.485679840 C28 C -0.371895380 1.003393540 -0.235902030 C29 C 0.722334040 -0.001393400 0.286196430 N1 N 0.872388930 0.729332060 0.549757230 N2 N -0.237029470 0.977515700 -0.024662520 N3 N 0.634043080 0.177645780 0.390959490 H1 H 0.406026570 0.659836770 0.368335750 H2 H 0.854056430 0.760996400 0.612693370 H3 H 0.063529920 0.843574440 0.205011630 H4 H -0.252488080 1.008541020 0.039761830 H5 H 0.140638700 0.689879160 -0.113138560 H6 H 0.636003660 0.715531480 0.501421470 H7 H 0.487523460 0.508304960 0.066546240 H8 H 0.513008020 0.430831850 0.419473460 H9 H 0.726188030 0.558888020 0.190040310 H10 H 0.600342390 0.267752860 0.106204920 H11 H 0.616336460 0.210725650 0.454310710 H12 H 0.771304390 -0.103591560 0.271805570 H13 H -0.490544200 1.055117130 -0.330269530 H14 H 1.116555300 0.695526750 0.501828430 H15 H -0.509914160 1.121599120 -0.162293090 H16 H 1.058673280 0.770637370 0.649864850 H17 H 0.721711370 -0.009372740 0.425360460 O1 O 0.953039000 0.602780950 0.298837450 O2 O 0.708753440 0.037330280 0.136081620 O3 O -0.184110150 0.857178570 -0.289940040 #END data_TH1_00625 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 +x,-y,1/2+z 3 1/2+x,1/2+y,+z 4 1/2+x,1/2-y,1/2+z _cell_length_a 22.0006 _cell_length_b 16.6364 _cell_length_c 11.0225 _cell_angle_alpha 90.0 _cell_angle_beta 136.0307 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.454228510 0.649204490 0.757213260 C2 C 0.323837310 0.330928210 0.685738200 C3 C 0.715903260 0.588730680 1.017589630 C4 C 0.334116360 0.540484760 0.560615040 C5 C 0.304603150 0.462722790 0.548480910 C6 C 0.783454920 0.644447590 0.895265450 C7 C 0.596111080 0.582589820 0.988249730 C8 C 0.806648310 0.565521830 1.113887630 C9 C 0.354297430 0.413037560 0.696936960 C10 C 0.664805490 0.637731830 0.867886590 C11 C 0.195824250 0.358903510 0.374133440 C12 C 0.434047700 0.442025670 0.858102590 C13 C 0.468622930 0.686411420 0.903017440 C14 C 0.578835220 0.659377000 0.777605940 C15 C 0.547311560 0.558556220 1.033557650 C16 C 0.462957050 0.517903540 0.870189800 C17 C 0.456758670 0.785442300 1.043620920 C18 C 0.412418060 0.567189910 0.720102830 C19 C 0.437484220 0.759732840 0.897002150 C20 C 0.545496840 0.631837050 0.838093320 C21 C 0.527789200 0.763485680 1.349398710 C22 C 0.680008060 0.561527480 1.076202920 C23 C 0.537936830 0.662380720 1.196183010 C24 C 0.519193490 0.637192420 1.053208640 C25 C 0.507044670 0.737007570 1.193994550 C26 C 0.444061010 0.885430170 1.181965970 C27 C 0.836023020 0.597552810 1.039939950 C28 C 0.240410310 0.308127380 0.511725440 C29 C 0.492019590 0.841796620 1.330516940 N1 N 0.700306720 0.664408550 0.810513310 N2 N 0.226157570 0.434024650 0.390045800 N3 N 0.426453930 0.858857200 1.041852490 H1 H 0.415210280 0.687202290 0.641368880 H2 H 0.663628560 0.699465220 0.703369550 H3 H 0.295272850 0.578352030 0.445256510 H4 H 0.190708760 0.469676540 0.283989200 H5 H 0.470768840 0.402306700 0.969916150 H6 H 0.539945840 0.697224290 0.662209930 H7 H 0.586273930 0.520613130 1.149223440 H8 H 0.398625840 0.797569360 0.781596400 H9 H 0.721023480 0.523903760 1.191837150 H10 H 0.576473680 0.626510340 1.313901680 H11 H 0.390485450 0.893416640 0.934118840 H12 H 0.504832570 0.864472450 1.439152670 H13 H 0.214681370 0.249052170 0.494932110 H14 H 0.901511620 0.582814540 1.104058540 H15 H 0.133756170 0.343030430 0.243919620 H16 H 0.804131000 0.668789590 0.838443690 H17 H 0.416953360 0.943716880 1.165533310 O1 O 0.852232290 0.522834160 1.244640590 O2 O 0.571550280 0.722135180 1.481753180 O3 O 0.366234520 0.286687240 0.813657970 #END data_TH1_00626 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 56.167 _cell_length_b 11.4698 _cell_length_c 12.149 _cell_angle_alpha 90.0 _cell_angle_beta 37.8347 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.108137660 0.321633430 0.021668120 C2 C 0.044931820 0.780449400 0.342541120 C3 C 0.139027180 0.216859180 0.238459920 C4 C 0.052145040 0.470484550 0.204098460 C5 C 0.037766770 0.582820570 0.280249940 C6 C 0.115751190 0.002539990 0.409166100 C7 C 0.139699710 0.353616350 0.084831760 C8 C 0.150732820 0.186433100 0.309975180 C9 C 0.059791140 0.661752890 0.262823360 C10 C 0.116694330 0.139654490 0.255986950 C11 C -0.013029890 0.725522210 0.448864290 C12 C 0.096448390 0.627044170 0.168180580 C13 C 0.147345780 0.349546130 -0.173975370 C14 C 0.105763960 0.169402450 0.187637720 C15 C 0.149417170 0.465884130 -0.012437690 C16 C 0.110527470 0.517437830 0.093774220 C17 C 0.198095840 0.340623170 -0.494509390 C18 C 0.088116260 0.439015880 0.112246950 C19 C 0.161069210 0.305945400 -0.322260510 C20 C 0.117270930 0.275288180 0.103316350 C21 C 0.259828140 0.455806920 -0.695890850 C22 C 0.150342440 0.324432790 0.151617440 C23 C 0.205921380 0.461672060 -0.360831200 C24 C 0.169790660 0.427918280 -0.192611170 C25 C 0.220741080 0.418613800 -0.514933390 C26 C 0.248551740 0.330379650 -0.815190790 C27 C 0.137187890 0.072738630 0.396782380 C28 C 0.006656190 0.805542110 0.437027860 C29 C 0.271786010 0.405033220 -0.844166800 N1 N 0.105601040 0.033854700 0.341519820 N2 N 0.001698500 0.617213450 0.373499280 N3 N 0.212757590 0.298383930 -0.646407290 H1 H 0.090832600 0.261162470 0.035972530 H2 H 0.089622400 -0.021254840 0.353908810 H3 H 0.034916850 0.410222750 0.218319980 H4 H -0.014011810 0.560591900 0.385811800 H5 H 0.112682980 0.689820340 0.157164990 H6 H 0.088526860 0.109196480 0.201855480 H7 H 0.166694570 0.526260750 -0.026707570 H8 H 0.143825750 0.245707120 -0.307965700 H9 H 0.167522500 0.381923700 0.140285490 H10 H 0.224067960 0.521558670 -0.381084600 H11 H 0.196504650 0.242587360 -0.631478590 H12 H 0.299962940 0.428656520 -0.979349120 H13 H -0.005781600 0.890515860 0.498110870 H14 H 0.144746760 0.045481260 0.451666550 H15 H -0.041488160 0.742584830 0.518467690 H16 H 0.105430570 -0.082201800 0.473155520 H17 H 0.256936770 0.291791400 -0.923631160 O1 O 0.170190180 0.252572370 0.296069510 O2 O 0.280020550 0.523697350 -0.716503790 O3 O 0.063688330 0.850510450 0.328865570 #END data_TH1_00627 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 12.5392 _cell_length_b 10.4142 _cell_length_c 22.0228 _cell_angle_alpha 90.0 _cell_angle_beta 114.1774 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.945787900 0.574530550 0.758468540 C2 C 0.686368930 0.219846940 0.546122490 C3 C 1.087475830 0.309118970 0.922658330 C4 C 0.898077890 0.486718540 0.640144060 C5 C 0.833438450 0.399024760 0.589684600 C6 C 1.324999180 0.306694300 1.006295040 C7 C 0.927343510 0.399275090 0.827934000 C8 C 1.130255160 0.215015820 0.978298330 C9 C 0.755013500 0.312751290 0.598977920 C10 C 1.164611800 0.395402990 0.912108150 C11 C 0.784763890 0.312540680 0.480287980 C12 C 0.741892970 0.315109560 0.659442630 C13 C 0.849214640 0.642733060 0.771377100 C14 C 1.123081730 0.484244950 0.859194420 C15 C 0.801411260 0.416058760 0.776890310 C16 C 0.804911820 0.400628330 0.708747400 C17 C 0.740996350 0.821215430 0.786223610 C18 C 0.883370470 0.486760020 0.698774280 C19 C 0.835269650 0.773547730 0.773665590 C20 C 1.005734430 0.485403310 0.817892800 C21 C 0.562480430 0.785721690 0.809561820 C22 C 0.968032950 0.312634220 0.879605890 C23 C 0.678771310 0.603386550 0.793638230 C24 C 0.770735600 0.556689870 0.781391020 C25 C 0.662217410 0.736575810 0.796280260 C26 C 0.633930110 1.001365220 0.800940000 C27 C 1.255542800 0.221187170 1.019181780 C28 C 0.707971640 0.227108420 0.486029080 C29 C 0.555099240 0.925272820 0.811034880 N1 N 1.282109810 0.391713470 0.954557000 N2 N 0.846186830 0.396459470 0.530134880 N3 N 0.724492010 0.952239630 0.788859200 H1 H 1.006313940 0.640957090 0.750747220 H2 H 1.337146390 0.453541200 0.946916310 H3 H 0.958378340 0.552898020 0.632474310 H4 H 0.902355580 0.458271310 0.523594110 H5 H 0.680841440 0.247464170 0.665052450 H6 H 1.183338020 0.550428770 0.851484180 H7 H 0.740983620 0.349725370 0.784601710 H8 H 0.895578390 0.839687300 0.765976820 H9 H 0.910921350 0.244960640 0.889061720 H10 H 0.616618870 0.540775010 0.801592780 H11 H 0.780967450 1.012626170 0.781649540 H12 H 0.484397590 0.967055650 0.820485480 H13 H 0.660690970 0.161940400 0.445694210 H14 H 1.292111790 0.155132130 1.060501650 H15 H 0.801946970 0.319359180 0.436034700 H16 H 1.418245120 0.312702720 1.036110520 H17 H 0.629863840 1.105205390 0.801847230 O1 O 1.064396790 0.138979830 0.988309120 O2 O 0.492870660 0.713489690 0.818480060 O3 O 0.617585420 0.143834470 0.553279560 #END data_TH1_00628 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 19.0845 _cell_length_b 10.1695 _cell_length_c 28.585 _cell_angle_alpha 90.0 _cell_angle_beta 72.5328 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.493156510 0.643180760 0.650831980 C2 C 0.412123530 1.151720120 0.743012390 C3 C 0.729222120 0.679038960 0.606657360 C4 C 0.418578390 0.779403660 0.725815590 C5 C 0.400237420 0.904807450 0.746991420 C6 C 0.817236090 0.485380560 0.629280520 C7 C 0.608319900 0.758835770 0.610750910 C8 C 0.810225830 0.697870030 0.590255150 C9 C 0.431055870 1.018950380 0.721060570 C10 C 0.697247190 0.566217080 0.633033430 C11 C 0.332713170 1.037774450 0.815214820 C12 C 0.480555410 1.006309280 0.673596600 C13 C 0.474977110 0.657977740 0.602568260 C14 C 0.620367850 0.549372780 0.648398230 C15 C 0.550887130 0.852619920 0.602135010 C16 C 0.498522240 0.883995710 0.652871530 C17 C 0.421364720 0.601142510 0.539265880 C18 C 0.467177300 0.770157930 0.679307040 C19 C 0.432928440 0.573103350 0.584691420 C20 C 0.576913800 0.645070950 0.637211610 C21 C 0.440452430 0.744694690 0.464587940 C22 C 0.683366040 0.775106910 0.595782550 C23 C 0.494978230 0.798965080 0.531761250 C24 C 0.506326060 0.771752720 0.576089150 C25 C 0.452267510 0.714106700 0.512530510 C26 C 0.367173470 0.542341060 0.476304800 C27 C 0.851464250 0.591449680 0.603820810 C28 C 0.360360950 1.151348780 0.792282430 C29 C 0.395294040 0.649191120 0.448775070 N1 N 0.742515200 0.471847120 0.643682570 N2 N 0.351554760 0.917553930 0.793698850 N3 N 0.379364020 0.517806100 0.520246560 H1 H 0.468958560 0.555384620 0.671246560 H2 H 0.719518480 0.391196800 0.662558740 H3 H 0.394489750 0.691926740 0.746137920 H4 H 0.329572580 0.835749390 0.812187390 H5 H 0.503330540 1.096056550 0.654601440 H6 H 0.596240480 0.461937410 0.668733650 H7 H 0.575052840 0.940283110 0.581753050 H8 H 0.408837400 0.485655600 0.605033550 H9 H 0.709678370 0.860811890 0.575423170 H10 H 0.518006490 0.885090340 0.510288850 H11 H 0.357305590 0.437032350 0.539438340 H12 H 0.384664850 0.665875630 0.414155420 H13 H 0.344382040 1.244955680 0.810283900 H14 H 0.910692590 0.599300660 0.592952210 H15 H 0.294199070 1.035545890 0.851806320 H16 H 0.846944260 0.405364810 0.639685590 H17 H 0.333509750 0.470334410 0.465161590 O1 O 0.839153450 0.795561630 0.567233690 O2 O 0.466944870 0.842664380 0.440717490 O3 O 0.438425590 1.252410450 0.721002370 #END data_TH1_00629 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 +x,-y,1/2+z 3 1/2+x,1/2+y,+z 4 1/2+x,1/2-y,1/2+z _cell_length_a 24.8201 _cell_length_b 13.8278 _cell_length_c 11.1294 _cell_angle_alpha 90.0 _cell_angle_beta 135.8905 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.138912540 0.810749500 0.429989460 C2 C 0.048327680 0.661179770 -0.181139580 C3 C -0.082933170 0.909654000 0.203426340 C4 C 0.139894620 0.670583040 0.277217890 C5 C 0.116769690 0.636796110 0.126172160 C6 C -0.138248280 0.857079310 0.340889470 C7 C 0.017693040 0.901401940 0.214228260 C8 C -0.159914640 0.946434770 0.118695440 C9 C 0.073039830 0.696020320 -0.021125470 C10 C -0.038599830 0.849598440 0.349848680 C11 C 0.115185430 0.509870470 -0.024072200 C12 C 0.052619380 0.789650980 -0.015748860 C13 C 0.180639910 0.904641230 0.464607530 C14 C 0.034330600 0.815150390 0.429169540 C15 C 0.058104430 0.921642540 0.159465040 C16 C 0.075135640 0.822746870 0.131556470 C17 C 0.283496170 1.021457630 0.629696410 C18 C 0.119042200 0.762538260 0.278590040 C19 C 0.253167620 0.931913660 0.619300680 C20 C 0.061629880 0.841146370 0.361210550 C21 C 0.271790200 1.176759850 0.493758650 C22 C -0.053474340 0.934958960 0.136984390 C23 C 0.166463780 1.052298270 0.328062560 C24 C 0.136768540 0.964930650 0.317678890 C25 C 0.240410170 1.082171590 0.484349860 C26 C 0.387212870 1.137456310 0.797444970 C27 C -0.183759210 0.915016770 0.199911810 C28 C 0.073114520 0.563088540 -0.170011750 C29 C 0.348827530 1.199187620 0.662648920 N1 N -0.067743520 0.824815820 0.414937700 N2 N 0.136763620 0.544679200 0.120483660 N3 N 0.356247230 1.051051890 0.783331240 H1 H 0.172783910 0.764261750 0.543389260 H2 H -0.035923210 0.781837530 0.519718970 H3 H 0.173631390 0.624300290 0.390199290 H4 H 0.168051730 0.502424760 0.226024890 H5 H 0.018926880 0.833443950 -0.131269560 H6 H 0.068089260 0.768843170 0.542126260 H7 H 0.024278930 0.968056770 0.046231640 H8 H 0.286888840 0.885594240 0.732234160 H9 H -0.089010900 0.981299360 0.024144790 H10 H 0.134758540 1.100678590 0.218546370 H11 H 0.386975010 1.007495200 0.887168830 H12 H 0.374885660 1.267042310 0.677913830 H13 H 0.056935660 0.533500580 -0.282299310 H14 H -0.239267260 0.939339810 0.144297130 H15 H 0.134130040 0.436890140 -0.013374610 H16 H -0.154982350 0.832998720 0.402989760 H17 H 0.444474610 1.152870050 0.923851250 O1 O -0.199451430 0.998847680 -0.009089750 O2 O 0.235115600 1.230729210 0.368496160 O3 O 0.010160780 0.711704000 -0.310911830 #END data_TH1_00630 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 19.0204 _cell_length_b 10.3775 _cell_length_c 44.5826 _cell_angle_alpha 90.0 _cell_angle_beta 142.8265 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.273919360 1.194278260 0.154582960 C2 C -0.216770720 1.273394350 -0.036353770 C3 C 0.363367320 1.569611050 0.219600650 C4 C 0.060540950 1.118322670 0.088087140 C5 C -0.057925640 1.140845990 0.041479710 C6 C 0.482112680 1.597928180 0.314086830 C7 C 0.277058530 1.430305020 0.152995130 C8 C 0.391384720 1.701926710 0.239695810 C9 C -0.092106580 1.248652830 0.012850480 C10 C 0.395777750 1.460559920 0.247427160 C11 C -0.258099260 1.076372460 -0.021894290 C12 C -0.006312930 1.333939440 0.031382140 C13 C 0.327375710 1.194930030 0.141383160 C14 C 0.368774290 1.335538840 0.228005990 C15 C 0.213022700 1.394260620 0.102395210 C16 C 0.109350830 1.312112890 0.076863800 C17 C 0.442511460 1.117727200 0.139323090 C18 C 0.142504020 1.203477660 0.105239470 C19 C 0.400524160 1.102612770 0.154557670 C20 C 0.310113700 1.321604720 0.181327410 C21 C 0.453997380 1.242418860 0.094796980 C22 C 0.303492080 1.552253460 0.172011300 C23 C 0.335386550 1.318149060 0.098189200 C24 C 0.294326830 1.303560270 0.113027560 C25 C 0.410271050 1.225446900 0.111074530 C26 C 0.558372750 1.038641850 0.137735280 C27 C 0.453485060 1.706737190 0.289288200 C28 C -0.296784830 1.178098680 -0.051256860 C29 C 0.530766340 1.139862260 0.110541110 N1 N 0.454690410 1.477945390 0.294248210 N2 N -0.142553200 1.057100400 0.023151320 N3 N 0.516227140 1.026662350 0.151952420 H1 H 0.299446190 1.110449650 0.176460760 H2 H 0.477798370 1.399780450 0.314094230 H3 H 0.086004860 1.034837070 0.109891690 H4 H -0.117899350 0.980027970 0.043700110 H5 H -0.035456940 1.416025180 0.008449330 H6 H 0.394183260 1.252011060 0.249784470 H7 H 0.187533090 1.477967960 0.080552090 H8 H 0.425940150 1.019128930 0.176352690 H9 H 0.279767990 1.638145180 0.151534130 H10 H 0.312211280 1.399960530 0.076423840 H11 H 0.539183920 0.949662640 0.172167490 H12 H 0.565534830 1.146603570 0.099872020 H13 H -0.388785320 1.190698730 -0.086710210 H14 H 0.476402260 1.800290270 0.305989680 H15 H -0.316218310 1.004596300 -0.032340770 H16 H 0.528232240 1.599587330 0.350950020 H17 H 0.615249460 0.961547890 0.149770330 O1 O 0.363849130 1.798218600 0.216007390 O2 O 0.426924540 1.335679530 0.070163320 O3 O -0.248326480 1.366860840 -0.061864420 #END data_TH1_00631 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 -x,-y,-z 4 +x,-y,1/2+z _cell_length_a 17.8724 _cell_length_b 11.1155 _cell_length_c 15.9365 _cell_angle_alpha 90.0 _cell_angle_beta 120.8332 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.794240730 0.100137320 0.591836440 C2 C 0.941650960 0.331806680 0.383020940 C3 C 0.724012230 -0.242763060 0.444243910 C4 C 0.921666530 0.216782060 0.596272460 C5 C 0.955297650 0.272212540 0.542909780 C6 C 0.773809850 -0.458519800 0.548027120 C7 C 0.723963050 -0.025465300 0.444538370 C8 C 0.697497720 -0.357647540 0.388583010 C9 C 0.906862750 0.273618590 0.440077400 C10 C 0.773158980 -0.242166340 0.547059690 C11 C 1.070992840 0.380598770 0.541257480 C12 C 0.824209630 0.218836910 0.391042990 C13 C 0.706506630 0.163557090 0.551116980 C14 C 0.797931570 -0.132689800 0.599091500 C15 C 0.703415630 0.101491870 0.401807020 C16 C 0.791283170 0.164690180 0.443004230 C17 C 0.592340170 0.271207870 0.556072880 C18 C 0.840592040 0.163919670 0.546252800 C19 C 0.675080970 0.216105880 0.605214630 C20 C 0.773312400 -0.026129930 0.547785450 C21 C 0.455162460 0.330439660 0.400665320 C22 C 0.699839930 -0.132402770 0.393876970 C23 C 0.576381580 0.218155280 0.400032690 C24 C 0.657121530 0.164328330 0.447870730 C25 C 0.542499700 0.272605200 0.453292150 C26 C 0.478817060 0.378976330 0.562734330 C27 C 0.726593620 -0.465401180 0.449243790 C28 C 1.027816390 0.385113260 0.442382010 C29 C 0.427608020 0.383459040 0.464150420 N1 N 0.796853490 -0.350914580 0.596424710 N2 N 1.036625740 0.326170920 0.590962820 N3 N 0.558824230 0.324853230 0.608291890 H1 H 0.832316140 0.099564810 0.671495880 H2 H 0.832018190 -0.350275820 0.669992560 H3 H 0.959572090 0.216188230 0.675619740 H4 H 1.071171180 0.325052330 0.664544700 H5 H 0.788563730 0.221441300 0.311858490 H6 H 0.835857770 -0.133216260 0.678438440 H7 H 0.665401140 0.102055340 0.322267860 H8 H 0.713021100 0.215512840 0.684560670 H9 H 0.662012470 -0.135923030 0.314742320 H10 H 0.536407250 0.220745580 0.321005080 H11 H 0.594598120 0.323746520 0.681829330 H12 H 0.364605870 0.426936130 0.430279740 H13 H 1.056758920 0.428840540 0.405177300 H14 H 0.709391010 -0.551919640 0.413090760 H15 H 1.135038000 0.419699620 0.586574080 H16 H 0.795999660 -0.537568100 0.594297090 H17 H 0.459455370 0.417854750 0.611075540 O1 O 0.654667040 -0.360055110 0.298935610 O2 O 0.410698320 0.332567300 0.311099050 O3 O 0.900437490 0.333945470 0.293336660 #END data_TH1_00632 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,+y,1/2-z 4 1/2-x,1/2-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,-y,1/2+z 8 1/2+x,1/2+y,1/2-z _cell_length_a 14.987 _cell_length_b 13.1083 _cell_length_c 35.9591 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.922740480 0.393017080 0.874522040 C2 C 1.214834580 0.102821630 0.874870850 C3 C 0.767437250 0.274921500 0.965893000 C4 C 1.092857860 0.358294350 0.874978720 C5 C 1.162042760 0.285401190 0.875056480 C6 C 0.709570260 0.400861580 1.023511410 C7 C 0.846966720 0.254816450 0.907932480 C8 C 0.714129380 0.229033240 0.996497550 C9 C 1.142437960 0.180394810 0.874794770 C10 C 0.788499260 0.379560150 0.965802100 C11 C 1.318996970 0.247245470 0.875489920 C12 C 1.052656440 0.148975440 0.874457260 C13 C 0.868838550 0.360984440 0.840408250 C14 C 0.839081630 0.422263490 0.936634630 C15 C 0.884724000 0.199384910 0.874037710 C16 C 0.985045240 0.220010700 0.874382430 C17 C 0.791702480 0.382186430 0.782387400 C18 C 1.005648600 0.325228820 0.874644930 C19 C 0.841259060 0.424046950 0.812019690 C20 C 0.867650200 0.360013810 0.908177140 C21 C 0.718442720 0.232550690 0.750667550 C22 C 0.797587370 0.213270910 0.936422760 C23 C 0.799788460 0.215062340 0.811181250 C24 C 0.848157860 0.255786070 0.840126060 C25 C 0.770661560 0.277556080 0.781768040 C26 C 0.714781790 0.405152870 0.724293060 C27 C 0.687024740 0.300919800 1.025280670 C28 C 1.304731820 0.145216350 0.875249930 C29 C 0.692317110 0.305266880 0.722004720 N1 N 0.758738150 0.440038540 0.994842330 N2 N 1.250459740 0.316091770 0.875397310 N3 N 0.762940910 0.443501710 0.753405240 H1 H 0.938677070 0.474186800 0.874726790 H2 H 0.773885010 0.514891080 0.994720510 H3 H 1.108702530 0.439152840 0.875183760 H4 H 1.264333470 0.391265180 0.875586310 H5 H 1.039783730 0.067601360 0.874265680 H6 H 0.854971920 0.503110590 0.936826960 H7 H 0.868811930 0.118337780 0.873836300 H8 H 0.857139260 0.504896170 0.812233370 H9 H 0.780253830 0.133021380 0.937308390 H10 H 0.782498530 0.134842580 0.809885130 H11 H 0.778071170 0.518346860 0.753905600 H12 H 0.654147840 0.277244720 0.698611830 H13 H 1.360375740 0.092677390 0.875333140 H14 H 0.648057480 0.272229640 1.048334940 H15 H 1.385290820 0.280150970 0.875767580 H16 H 0.690044240 0.455399290 1.044627780 H17 H 0.695975420 0.460298340 0.703273320 O1 O 0.695094720 0.137969160 0.997085190 O2 O 0.699399530 0.141519650 0.749625610 O3 O 1.199109000 0.010923430 0.874658320 #END data_TH1_00633 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 27.0232 _cell_length_b 12.3933 _cell_length_c 21.1486 _cell_angle_alpha 90.0 _cell_angle_beta 52.501 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.325279130 0.690397900 0.902184360 C2 C 0.468870090 0.379610580 0.934856240 C3 C 0.254785500 0.482862880 0.809678120 C4 C 0.351701360 0.602812570 0.989545560 C5 C 0.387479740 0.526301520 0.995170450 C6 C 0.128298060 0.477467660 0.877714600 C7 C 0.338397160 0.555017160 0.808450740 C8 C 0.233764120 0.409393300 0.774686060 C9 C 0.430875230 0.460569430 0.929631760 C10 C 0.212072770 0.548505290 0.875683720 C11 C 0.414436130 0.441188960 1.072674200 C12 C 0.438124540 0.472193510 0.858211420 C13 C 0.375794170 0.755673490 0.829244550 C14 C 0.232527580 0.617886050 0.908373000 C15 C 0.405168300 0.569875150 0.780181950 C16 C 0.403243270 0.546822120 0.852613840 C17 C 0.430688400 0.914295770 0.752547690 C18 C 0.359829040 0.612334480 0.918874970 C19 C 0.381059060 0.866409040 0.824712620 C20 C 0.295018850 0.620521150 0.874738310 C21 C 0.526776300 0.899651720 0.609658400 C22 C 0.318348840 0.487353080 0.776622460 C23 C 0.467628500 0.737120310 0.692548720 C24 C 0.419218020 0.690242450 0.762932320 C25 C 0.474249120 0.850065360 0.686069670 C26 C 0.484938460 1.074219460 0.676828230 C27 C 0.166905140 0.412313230 0.814337140 C28 C 0.456928760 0.375537680 1.011946950 C29 C 0.528383560 1.017151970 0.610731660 N1 N 0.149548760 0.543908580 0.908087360 N2 N 0.380436960 0.514661560 1.065383610 N3 N 0.437318860 1.025424510 0.745992440 H1 H 0.291787900 0.740916920 0.953328560 H2 H 0.119068250 0.590949040 0.955314250 H3 H 0.318335050 0.653147060 1.040475440 H4 H 0.349356830 0.561774630 1.112204280 H5 H 0.471907310 0.420381620 0.808857730 H6 H 0.199184600 0.668221150 0.959316410 H7 H 0.438605350 0.519426210 0.729117350 H8 H 0.347688880 0.916706820 0.875665620 H9 H 0.350044610 0.435819300 0.725837450 H10 H 0.501925760 0.689934650 0.640301630 H11 H 0.406095720 1.071227290 0.793634270 H12 H 0.565502640 1.058120270 0.556897980 H13 H 0.483100370 0.318218030 1.019574840 H14 H 0.148665110 0.360643400 0.791692540 H15 H 0.404936650 0.439337580 1.130356050 H16 H 0.078511360 0.480736460 0.907938080 H17 H 0.485371560 1.161530850 0.678755770 O1 O 0.270276420 0.351512740 0.717160060 O2 O 0.565224160 0.845041420 0.551020540 O3 O 0.506931840 0.321525970 0.878391290 #END data_TH1_00634 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,1/2+z 3 1/2-x,1/2+y,1/2+z 4 1/2+x,1/2-y,+z _cell_length_a 11.1424 _cell_length_b 18.2805 _cell_length_c 12.6162 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.867441250 0.810165470 0.901811610 C2 C 1.044524780 1.098399450 1.013276060 C3 C 0.528947280 0.869375920 0.759751740 C4 C 1.038605970 0.905944340 0.896394440 C5 C 1.078439800 0.976449230 0.924966130 C6 C 0.462056720 0.816934690 0.560870800 C7 C 0.674192070 0.874386700 0.901685070 C8 C 0.410912430 0.892034560 0.715625560 C9 C 1.003495110 1.023927820 0.982692130 C10 C 0.605734220 0.822499130 0.702888860 C11 C 1.233232770 1.068119300 0.923115460 C12 C 0.887963330 1.000081960 1.011611580 C13 C 0.830549520 0.778541610 1.009051710 C14 C 0.717454960 0.801358530 0.745507020 C15 C 0.727168810 0.896873300 1.008507560 C16 C 0.848932550 0.931289200 0.983790680 C17 C 0.822494960 0.690584990 1.150248220 C18 C 0.925095560 0.884147820 0.925821760 C19 C 0.864726550 0.711734900 1.049450570 C20 C 0.750454300 0.827279800 0.843760130 C21 C 0.701457080 0.715241010 1.315218240 C22 C 0.565181690 0.894959870 0.859966290 C23 C 0.713207400 0.804891880 1.165436950 C24 C 0.754333220 0.825623320 1.067068700 C25 C 0.746556150 0.736955900 1.208843270 C26 C 0.815662770 0.601723090 1.290680450 C27 C 0.384069500 0.861821670 0.611380090 C28 C 1.165721350 1.116420610 0.978541960 C29 C 0.742480800 0.643697540 1.351086360 N1 N 0.569833160 0.797412250 0.604284780 N2 N 1.192078070 1.000073970 0.896595950 N3 N 0.855152920 0.623758200 1.193162850 H1 H 0.926241070 0.773819310 0.857080860 H2 H 0.624917120 0.763874620 0.563736840 H3 H 1.097144810 0.869724420 0.851836630 H4 H 1.245549160 0.966012760 0.855287440 H5 H 0.832454720 1.037930120 1.056014040 H6 H 0.776053480 0.765156160 0.700980290 H7 H 0.668454760 0.933166960 1.053163250 H8 H 0.923290240 0.675542210 1.004871760 H9 H 0.504035580 0.930964850 0.901732520 H10 H 0.654645080 0.839330980 1.212524650 H11 H 0.909495980 0.590664650 1.151097360 H12 H 0.712758100 0.624726870 1.427926750 H13 H 1.200832130 1.169864840 0.998310780 H14 H 0.299468410 0.876263900 0.574932880 H15 H 1.323445580 1.080523810 0.896653410 H16 H 0.443678590 0.793963130 0.483411380 H17 H 0.847065560 0.548437010 1.315993310 O1 O 0.342714820 0.932877850 0.763958930 O2 O 0.635149070 0.754890370 1.367526040 O3 O 0.980510390 1.140609190 1.063567650 #END data_TH1_00635 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 12.6361 _cell_length_b 10.4538 _cell_length_c 20.635 _cell_angle_alpha 90.0 _cell_angle_beta 107.8743 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.063547640 0.776474720 0.741537490 C2 C -0.089586700 1.134544280 0.517516270 C3 C 0.215246280 1.039532710 0.904687060 C4 C -0.096065550 0.862229910 0.639342170 C5 C -0.130158440 0.950850140 0.585408690 C6 C 0.164316370 1.033778380 1.026867930 C7 C 0.188507600 0.954043510 0.792038490 C8 C 0.270713600 1.133059480 0.958737040 C9 C -0.054593190 1.040631320 0.574229530 C10 C 0.138631560 0.949759240 0.914583550 C11 C -0.274230440 1.035617900 0.489858410 C12 C 0.055734930 1.040851200 0.617687210 C13 C 0.163402250 0.713426480 0.727537210 C14 C 0.086539410 0.861501300 0.862981560 C15 C 0.204836770 0.941448330 0.721967780 C16 C 0.089155930 0.954432910 0.670353520 C17 C 0.278492450 0.541192850 0.711344850 C18 C 0.012437910 0.864769230 0.681017380 C19 C 0.181562460 0.583915790 0.724897050 C20 C 0.111730980 0.864384180 0.802633410 C21 C 0.458148980 0.585468120 0.686325190 C22 C 0.239273460 1.040108450 0.842461030 C23 C 0.334761580 0.761132080 0.703674890 C24 C 0.240206080 0.803004340 0.716899210 C25 C 0.355640670 0.629388590 0.700656070 C26 C 0.392493220 0.367242280 0.695318520 C27 C 0.238699000 1.122502420 1.020631440 C28 C -0.205807870 1.124371320 0.476327600 C29 C 0.469960720 0.446933000 0.684579790 N1 N 0.115150630 0.949426510 0.975873330 N2 N -0.238684980 0.950883140 0.542568430 N3 N 0.299267030 0.411602160 0.708350030 H1 H 0.004318250 0.707322490 0.749742790 H2 H 0.060305850 0.885106570 0.982845140 H3 H -0.155036540 0.793335620 0.647534490 H4 H -0.292614830 0.886562900 0.550663790 H5 H 0.111865550 1.111172210 0.607734560 H6 H 0.027536820 0.792603430 0.871131890 H7 H 0.263973860 1.010503010 0.713777960 H8 H 0.122552450 0.515060220 0.733077020 H9 H 0.298619010 1.110401990 0.836432270 H10 H 0.395765820 0.826568680 0.695225180 H11 H 0.243953020 0.348664990 0.716014760 H12 H 0.542860160 0.408886850 0.674394030 H13 H -0.236427770 1.190100940 0.434241930 H14 H 0.276168440 1.187926670 1.061904980 H15 H -0.360793770 1.026603570 0.459824440 H16 H 0.139514100 1.024492330 1.072449620 H17 H 0.399835990 0.264086620 0.694219970 O1 O 0.337723580 1.212096680 0.951080030 O2 O 0.526435080 0.660854930 0.676885270 O3 O -0.024960740 1.213599330 0.506947300 #END data_TH1_00636 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,-z _cell_length_a 13.6666 _cell_length_b 25.561 _cell_length_c 10.9736 _cell_angle_alpha 144.9428 _cell_angle_beta 59.0964 _cell_angle_gamma 139.1412 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.283134650 0.631859070 0.669491530 C2 C 0.891499280 1.064521530 0.919438550 C3 C 0.135102850 0.809775000 1.250110800 C4 C 0.480643920 0.741694440 0.574147840 C5 C 0.629590630 0.848579380 0.640816570 C6 C -0.154515280 0.726386670 1.218359120 C7 C 0.322069960 0.789648290 1.070435240 C8 C 0.091699690 0.875537450 1.457182010 C9 C 0.734120220 0.951306420 0.847356560 C10 C 0.032899280 0.707600160 1.042009840 C11 C 0.818926430 0.956424690 0.563886810 C12 C 0.687972060 0.945992790 0.986911140 C13 C 0.323302280 0.598582420 0.694147680 C14 C 0.075258050 0.645924020 0.846722510 C15 C 0.474160500 0.820492120 1.052090190 C16 C 0.542644290 0.841752640 0.922121180 C17 C 0.316952780 0.467874500 0.586375450 C18 C 0.438792940 0.739226970 0.714269510 C19 C 0.268250700 0.483051910 0.537157590 C20 C 0.218344740 0.687155550 0.862502510 C21 C 0.472437090 0.554245340 0.846482830 C22 C 0.280527470 0.849728160 1.260862590 C23 C 0.474503450 0.686043600 0.949731120 C24 C 0.427089390 0.701028660 0.901988030 C25 C 0.420266560 0.569126700 0.792707240 C26 C 0.308861780 0.335290710 0.475048980 C27 C -0.061758340 0.825127420 1.423496750 C28 C 0.924906810 1.058293630 0.760136970 C29 C 0.407914640 0.428734810 0.670101630 N1 N -0.110133060 0.668497570 1.031952830 N2 N 0.675316970 0.854089790 0.503855550 N3 N 0.263759590 0.352923480 0.432182530 H1 H 0.203055040 0.552787360 0.509111970 H2 H -0.183081260 0.595367860 0.882875570 H3 H 0.400841110 0.662914160 0.414414580 H4 H 0.600332830 0.780481650 0.356149450 H5 H 0.771110830 1.026602470 1.144828440 H6 H -0.004469470 0.567158730 0.686936060 H7 H 0.554114880 0.899448570 1.212234570 H8 H 0.188478260 0.404307830 0.377428940 H9 H 0.356550470 0.928645750 1.423554920 H10 H 0.553912160 0.762113490 1.107001070 H11 H 0.189840780 0.280602960 0.284653520 H12 H 0.441393580 0.411827980 0.699029680 H13 H 1.037579070 1.137827000 0.802858700 H14 H -0.100196290 0.868936410 1.567800670 H15 H 0.841653010 0.950087470 0.443453600 H16 H -0.268860340 0.687647980 1.190075270 H17 H 0.259752460 0.241467910 0.342098820 O1 O 0.179202930 0.964818030 1.640186860 O2 O 0.562418430 0.641369990 1.025456620 O3 O 0.984282660 1.155055790 1.098898420 #END data_TH1_00637 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 +x,-y,1/2+z 3 1/2+x,1/2+y,+z 4 1/2+x,1/2-y,1/2+z _cell_length_a 14.9826 _cell_length_b 20.2595 _cell_length_c 14.4176 _cell_angle_alpha 90.0 _cell_angle_beta 46.5397 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.141809850 0.440047500 0.315927080 C2 C 0.164664550 0.329715400 0.670359400 C3 C -0.214640370 0.533084640 0.582624820 C4 C 0.260267240 0.425277430 0.385701130 C5 C 0.262420660 0.397616460 0.473888210 C6 C -0.247481210 0.664410300 0.554012680 C7 C -0.079519840 0.439619370 0.506751050 C8 C -0.340117380 0.561951930 0.678168140 C9 C 0.163421980 0.359142300 0.576765060 C10 C -0.114174870 0.570884780 0.479728300 C11 C 0.366886860 0.381768660 0.544536360 C12 C 0.061958760 0.348601710 0.590555130 C13 C 0.118804780 0.379269810 0.272106720 C14 C 0.004409490 0.542999770 0.389679660 C15 C -0.042346640 0.369128480 0.505262530 C16 C 0.059695650 0.375562110 0.504580320 C17 C 0.151652450 0.303346420 0.123144550 C18 C 0.159718820 0.414098820 0.401685020 C19 C 0.185017190 0.361229500 0.147411960 C20 C 0.020581350 0.478121070 0.403858220 C21 C 0.016185200 0.203370060 0.200246870 C22 C -0.195195660 0.466917340 0.594544750 C23 C -0.013669730 0.284232540 0.351062440 C24 C 0.018758560 0.340712770 0.374928620 C25 C 0.052222360 0.264509440 0.224663840 C26 C 0.186176330 0.227957330 -0.027719280 C27 C -0.347921450 0.630808410 0.655065290 C28 C 0.274791280 0.344329260 0.645464060 C29 C 0.091623640 0.188435810 0.065449090 N1 N -0.133593860 0.635987710 0.468250710 N2 N 0.362132360 0.407917320 0.460580650 N3 N 0.216319630 0.283817270 -0.001145600 H1 H 0.219005140 0.469778960 0.236561950 H2 H -0.061576650 0.662943380 0.394550390 H3 H 0.337138520 0.454896970 0.306636320 H4 H 0.432863840 0.435465720 0.386903230 H5 H -0.012779370 0.318765490 0.670756570 H6 H 0.081329180 0.572595780 0.310610870 H7 H -0.119429300 0.339446350 0.584513750 H8 H 0.261899440 0.390857710 0.068380290 H9 H -0.274421770 0.439140830 0.674803320 H10 H -0.089730170 0.253272980 0.427081920 H11 H 0.287431340 0.311681110 -0.073638970 H12 H 0.070051350 0.144562910 0.041347800 H13 H 0.281276580 0.324338890 0.710214290 H14 H -0.436801680 0.654684520 0.721269330 H15 H 0.449391460 0.393143260 0.524497110 H16 H -0.251484210 0.715578210 0.535296870 H17 H 0.243231700 0.217665200 -0.128361270 O1 O -0.428880010 0.529811190 0.768560530 O2 O -0.070239840 0.168856470 0.287453950 O3 O 0.079232790 0.296045160 0.760707210 #END data_TH1_00638 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 27.3999 _cell_length_b 19.3475 _cell_length_c 16.1227 _cell_angle_alpha 90.0 _cell_angle_beta 54.8567 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.297377960 0.557605320 0.777237520 C2 C 0.534130870 0.678011290 0.529324830 C3 C 0.228504780 0.664864670 1.058766040 C4 C 0.379663630 0.618597170 0.610884430 C5 C 0.437460240 0.647404100 0.552847850 C6 C 0.118393750 0.731848990 1.162423060 C7 C 0.303812090 0.597138740 0.915194960 C8 C 0.207533330 0.700803730 1.155421390 C9 C 0.473112810 0.647783680 0.589846820 C10 C 0.193802050 0.664421060 1.019946540 C11 C 0.515898360 0.704132060 0.400394750 C12 C 0.450283320 0.618973450 0.685776070 C13 C 0.309651850 0.484984430 0.798281590 C14 C 0.214124930 0.630167350 0.928226160 C15 C 0.362374460 0.557669090 0.847354490 C16 C 0.393883160 0.590837930 0.742527000 C17 C 0.305109630 0.361023400 0.806774570 C18 C 0.358543160 0.590783690 0.704480540 C19 C 0.289749920 0.424034480 0.783392630 C20 C 0.268523590 0.597083560 0.877050270 C21 C 0.356727540 0.294168040 0.869687860 C22 C 0.283903850 0.630595060 1.004729230 C23 C 0.359914600 0.423430120 0.859154770 C24 C 0.344964600 0.484978390 0.836380780 C25 C 0.340247640 0.360295230 0.844760050 C26 C 0.299969800 0.236888020 0.814672580 C27 C 0.149545500 0.734239250 1.203886440 C28 C 0.552449940 0.706148930 0.431506560 C29 C 0.333588900 0.232569910 0.851410310 N1 N 0.139303470 0.698192750 1.073291720 N2 N 0.460041380 0.675808350 0.458427860 N3 N 0.285814650 0.298811540 0.792696750 H1 H 0.270130770 0.557581560 0.747846540 H2 H 0.114545710 0.697808460 1.045376140 H3 H 0.352507900 0.618564810 0.581638640 H4 H 0.434452300 0.675484570 0.432106010 H5 H 0.478835650 0.620073980 0.712106870 H6 H 0.186999920 0.630130200 0.898921420 H7 H 0.389578830 0.557697990 0.876704110 H8 H 0.262607060 0.424029180 0.754122200 H9 H 0.309550310 0.631888050 1.036630680 H10 H 0.386887920 0.421116100 0.888515130 H11 H 0.260676410 0.299454370 0.765509840 H12 H 0.344022060 0.182792510 0.868069510 H13 H 0.596408540 0.728918900 0.383843670 H14 H 0.131798080 0.761297660 1.274515530 H15 H 0.528730790 0.724761920 0.327985330 H16 H 0.075252860 0.756372420 1.197316410 H17 H 0.282391390 0.191705680 0.800609400 O1 O 0.237143340 0.701794130 1.190501120 O2 O 0.387307650 0.292449600 0.902909550 O3 O 0.565897120 0.678857080 0.560270920 #END data_TH1_00639 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,-y,1/2-z 3 -x,1/2+y,1/2-z 4 1/2-x,1/2-y,+z 5 -x,-y,-z 6 1/2-x,+y,1/2+z 7 +x,1/2-y,1/2+z 8 1/2+x,1/2+y,-z _cell_length_a 47.5368 _cell_length_b 6.9177 _cell_length_c 20.94 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.093347360 0.014779190 0.216359920 C2 C 0.093064730 0.413013170 0.460074100 C3 C 0.162566460 0.307478220 0.124720750 C4 C 0.093467400 -0.001591750 0.339923870 C5 C 0.093393900 0.100421520 0.398218610 C6 C 0.206307070 0.102505200 0.067487860 C7 C 0.118614600 0.306493100 0.182595720 C8 C 0.185748410 0.417836760 0.093992550 C9 C 0.093146540 0.303867590 0.398895850 C10 C 0.162545130 0.104018830 0.125109000 C11 C 0.093509580 0.096633080 0.513059180 C12 C 0.092975800 0.404487280 0.340490720 C13 C 0.067583910 0.099252410 0.182852400 C14 C 0.140451240 0.000852490 0.154380010 C15 C 0.092892110 0.390818040 0.216306130 C16 C 0.093048350 0.305163990 0.283549330 C17 C 0.023800470 0.096095220 0.125659800 C18 C 0.093295290 0.100853390 0.283540510 C19 C 0.046185860 -0.004529870 0.154755150 C20 C 0.118847920 0.102182820 0.182645560 C21 C -0.000210530 0.407211950 0.094745180 C22 C 0.140195580 0.406943090 0.154001530 C23 C 0.045456200 0.401529530 0.154387560 C24 C 0.067322190 0.303562940 0.182804360 C25 C 0.023284520 0.299523240 0.125280030 C26 C -0.020037620 0.089572850 0.068375630 C27 C 0.207602990 0.297996680 0.065432870 C28 C 0.093274360 0.292045030 0.517058280 C29 C -0.021811100 0.284888580 0.066340140 N1 N 0.184589450 0.006533510 0.096257220 N2 N 0.093568270 0.001795760 0.455770510 N3 N 0.001953580 -0.003901430 0.096971820 H1 H 0.093539520 -0.142854650 0.216382660 H2 H 0.184531130 -0.139048270 0.096590610 H3 H 0.093659660 -0.158606590 0.339925020 H4 H 0.093746800 -0.143773650 0.455173100 H5 H 0.092789840 0.561047860 0.342635830 H6 H 0.140633830 -0.156163030 0.154414480 H7 H 0.092702540 0.548213650 0.216283760 H8 H 0.046384620 -0.161544310 0.154782430 H9 H 0.140830540 0.563546380 0.152885120 H10 H 0.044440760 0.558038670 0.153281740 H11 H 0.002365920 -0.149456390 0.097299140 H12 H -0.039480660 0.354584770 0.043348850 H13 H 0.093235090 0.362836270 0.563110490 H14 H 0.225068530 0.369698580 0.042311710 H15 H 0.093663870 0.004390290 0.554856880 H16 H 0.222341230 0.011089490 0.046539880 H17 H -0.035877430 -0.003663670 0.047542260 O1 O 0.186152500 0.595239960 0.093166010 O2 O -0.001039100 0.584544320 0.093896360 O3 O 0.092859030 0.590384520 0.461666940 #END data_TH1_00640 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,+z 3 1/4-x,1/4+y,1/4+z 4 1/4+x,1/4-y,1/4+z 5 +x,1/2+y,1/2+z 6 -x,1/2-y,1/2+z 7 1/4-x,3/4+y,3/4+z 8 1/4+x,3/4-y,3/4+z 9 1/2+x,+y,1/2+z 10 1/2-x,-y,1/2+z 11 3/4-x,1/4+y,3/4+z 12 3/4+x,1/4-y,3/4+z 13 1/2+x,1/2+y,+z 14 1/2-x,1/2-y,+z 15 3/4-x,3/4+y,1/4+z 16 3/4+x,3/4-y,1/4+z _cell_length_a 21.9701 _cell_length_b 41.1401 _cell_length_c 10.4244 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.217180210 0.509200880 0.380962810 C2 C 0.140119720 0.407886640 0.732047570 C3 C 0.241855250 0.588157730 0.648253630 C4 C 0.229622300 0.450561320 0.467462090 C5 C 0.209598280 0.426553700 0.554279250 C6 C 0.348839760 0.624565230 0.652762320 C7 C 0.182858630 0.544413310 0.556479140 C8 C 0.247227740 0.615035080 0.742957980 C9 C 0.161629700 0.433013090 0.640068160 C10 C 0.289513430 0.581095840 0.562436510 C11 C 0.218491050 0.372441430 0.639516880 C12 C 0.133826370 0.463824360 0.638112480 C13 C 0.158071020 0.518155460 0.312353080 C14 C 0.283920690 0.555555000 0.473017060 C15 C 0.128431380 0.521755020 0.538553290 C16 C 0.153311300 0.487285780 0.553449270 C17 C 0.091970780 0.528535360 0.133521490 C18 C 0.201527400 0.480482570 0.467796830 C19 C 0.149706800 0.519844160 0.181606340 C20 C 0.231059110 0.537577410 0.470829220 C21 C -0.017535840 0.544581530 0.168093560 C22 C 0.188396670 0.569351660 0.643684860 C23 C 0.053509500 0.533456870 0.350813870 C24 C 0.109829810 0.524979880 0.397917330 C25 C 0.043548210 0.535390710 0.217682100 C26 C 0.026574080 0.538824190 -0.046969960 C27 C 0.304766500 0.632620160 0.737867890 C28 C 0.172648770 0.377071250 0.724447080 C29 C -0.021868730 0.545712900 0.028652140 N1 N 0.342068180 0.599644470 0.567162930 N2 N 0.236881460 0.396212530 0.556446710 N3 N 0.082034250 0.530461490 0.002552810 H1 H 0.254385240 0.503938630 0.314905750 H2 H 0.376111070 0.594549170 0.505667700 H3 H 0.266681010 0.445330180 0.401650880 H4 H 0.271198340 0.391644370 0.494982870 H5 H 0.097029670 0.468032790 0.705367300 H6 H 0.320967910 0.550304530 0.407200940 H7 H 0.091285900 0.527010010 0.604517820 H8 H 0.186776510 0.514603170 0.115834900 H9 H 0.152547330 0.575403810 0.711021890 H10 H 0.015310590 0.538881920 0.413051930 H11 H 0.116746970 0.525546460 -0.057490630 H12 H -0.065164000 0.552256460 -0.013437120 H13 H 0.159152320 0.357781620 0.788945700 H14 H 0.311496930 0.652469360 0.804402070 H15 H 0.243174730 0.349719980 0.632457860 H16 H 0.391872920 0.637346410 0.647555210 H17 H 0.024224850 0.539536220 -0.150721430 O1 O 0.206193740 0.621566730 0.818600850 O2 O -0.060326620 0.550658990 0.239905190 O3 O 0.098381800 0.413050310 0.807626800 #END data_TH1_00641 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,+y,1/2-z 4 1/2-x,1/2-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,-y,1/2+z 8 1/2+x,1/2+y,1/2-z _cell_length_a 47.0428 _cell_length_b 6.919 _cell_length_c 21.0192 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.404349190 0.767471210 0.787620910 C2 C 0.402560350 1.164564660 0.544667330 C3 C 0.334414810 1.054806540 0.880767870 C4 C 0.403560550 0.750556950 0.664542500 C5 C 0.403126720 0.852296140 0.606426660 C6 C 0.290905020 0.846542200 0.939121190 C7 C 0.378497090 1.057180650 0.821856080 C8 C 0.310971800 1.163365710 0.911995690 C9 C 0.403014590 1.055706880 0.605658850 C10 C 0.334792440 0.851399940 0.880466610 C11 C 0.402369470 0.847999430 0.492032650 C12 C 0.403338980 1.156568680 0.663791890 C13 C 0.430419260 0.854184910 0.820225370 C14 C 0.357131670 0.749948030 0.850718540 C15 C 0.404147300 1.143450260 0.787502310 C16 C 0.403761400 1.057512950 0.720558420 C17 C 0.474983530 0.854874430 0.875944370 C18 C 0.403871710 0.853235050 0.720660750 C19 C 0.452379770 0.752309730 0.847645140 C20 C 0.378620840 0.852903920 0.821899570 C21 C 0.498869300 1.168017680 0.905920210 C22 C 0.356677030 1.155956060 0.850916380 C23 C 0.452404020 1.158325470 0.847818570 C24 C 0.430324180 1.058464220 0.820179250 C25 C 0.475148740 1.058293780 0.876221810 C26 C 0.519609440 0.852204510 0.931754440 C27 C 0.289263020 1.041885520 0.941122670 C28 C 0.402240480 1.043362680 0.487959500 C29 C 0.521068810 1.047624180 0.933648630 N1 N 0.312854260 0.752254390 0.909880560 N2 N 0.402799940 0.753431160 0.549142830 N3 N 0.497394190 0.756823330 0.903938120 H1 H 0.404432500 0.609862320 0.787670460 H2 H 0.313167650 0.606713670 0.909608390 H3 H 0.403642770 0.593566990 0.664613320 H4 H 0.402879270 0.607887410 0.549804660 H5 H 0.403239080 1.313094630 0.661583450 H6 H 0.357223490 0.592958060 0.850755870 H7 H 0.404061800 1.300820760 0.787452560 H8 H 0.452455300 0.595319510 0.847690110 H9 H 0.355766030 1.312471490 0.851980430 H10 H 0.453160610 1.314882300 0.848824790 H11 H 0.497232040 0.611270800 0.903685490 H12 H 0.538928020 1.118853990 0.956015540 H13 H 0.401896040 1.113938400 0.442053280 H14 H 0.271620800 1.112234590 0.964625200 H15 H 0.402140510 0.755585990 0.450439140 H16 H 0.274983950 0.753924070 0.960486870 H17 H 0.535894710 0.760384090 0.952093140 O1 O 0.310255800 1.340693330 0.912755560 O2 O 0.499398960 1.345375860 0.906666980 O3 O 0.402446870 1.341900040 0.542999660 #END data_TH1_00642 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 27.8661 _cell_length_b 19.1553 _cell_length_c 25.2739 _cell_angle_alpha 90.0 _cell_angle_beta 166.1169 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.399208670 0.872434970 0.741238450 C2 C 0.093958170 0.632262200 0.528521750 C3 C 0.210755120 1.036986840 0.644850670 C4 C 0.460640950 0.750121460 0.847526720 C5 C 0.380937540 0.692693060 0.790024510 C6 C 0.477218100 1.138833130 0.965229680 C7 C 0.147629030 0.933507560 0.525288990 C8 C 0.135441840 1.092180070 0.600499780 C9 C 0.179674660 0.692528330 0.590923020 C10 C 0.411898560 1.035814070 0.843745850 C11 C 0.426749730 0.579061980 0.877665260 C12 C 0.058637770 0.750572300 0.449556660 C13 C 0.253594730 0.878883330 0.539059360 C14 C 0.481683020 0.983233780 0.884039060 C15 C 0.026733270 0.873425610 0.372287800 C16 C 0.136174460 0.806669490 0.505412680 C17 C 0.151014100 0.889535840 0.338563710 C18 C 0.338534320 0.806168510 0.705842920 C19 C 0.304433110 0.883849070 0.540809670 C20 C 0.349983570 0.932934180 0.725711230 C21 C -0.214210650 0.896109630 -0.076578800 C22 C 0.079781250 0.984868690 0.486243160 C23 C -0.098352540 0.884975310 0.141298520 C24 C 0.051185590 0.879425110 0.338533160 C25 C -0.051136660 0.890135880 0.137717490 C26 C 0.051619410 0.900209000 0.141085660 C27 C 0.285811040 1.142965150 0.777619310 C28 C 0.234659530 0.575589800 0.688870320 C29 C -0.145555990 0.901097730 -0.057694910 N1 N 0.540439800 1.087171870 0.999524030 N2 N 0.499700320 0.635505440 0.928836590 N3 N 0.197026640 0.894629530 0.334526960 H1 H 0.555351370 0.872020900 0.895905960 H2 H 0.684301270 1.086232450 1.141721130 H3 H 0.616164330 0.749731220 1.001574450 H4 H 0.643669440 0.635736660 1.071220920 H5 H -0.095642470 0.748841810 0.297536720 H6 H 0.637200430 0.982800360 1.038075830 H7 H -0.129168860 0.873841140 0.217862780 H8 H 0.459978200 0.883439750 0.694900000 H9 H -0.074138530 0.987230660 0.334846830 H10 H -0.255374240 0.885593240 -0.016104250 H11 H 0.341771610 0.894190510 0.478434730 H12 H -0.257049040 0.905574960 -0.207850410 H13 H 0.181412890 0.530204820 0.653082220 H14 H 0.240387560 1.184475720 0.755401730 H15 H 0.533426060 0.537480280 0.998713070 H16 H 0.590992830 1.176074230 1.098592090 H17 H 0.105456990 0.903857270 0.158383800 O1 O -0.039372690 1.094090790 0.428147570 O2 O -0.391352420 0.896747680 -0.253438530 O3 O -0.081125220 0.631136260 0.355703990 #END data_TH1_00643 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,1/2+y,1/2-z 4 1/2-x,-y,1/2+z _cell_length_a 14.7662 _cell_length_b 17.7847 _cell_length_c 13.444 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.413068680 0.500020310 0.522198480 C2 C 0.259201880 0.748587150 0.299930420 C3 C 0.683930110 0.500001350 0.401978850 C4 C 0.325114970 0.626010720 0.521294980 C5 C 0.288625240 0.685470260 0.464669510 C6 C 0.835549110 0.499986050 0.525504040 C7 C 0.521202010 0.500022350 0.383733070 C8 C 0.775273050 0.499978560 0.355408730 C9 C 0.297407530 0.686189060 0.360426020 C10 C 0.673648740 0.500007560 0.506060840 C11 C 0.207450960 0.802591750 0.457983620 C12 C 0.343206130 0.626648810 0.313284540 C13 C 0.369583320 0.431498850 0.473065890 C14 C 0.586702110 0.500017660 0.549416450 C15 C 0.430231240 0.500021720 0.329619510 C16 C 0.378866630 0.568571250 0.368431070 C17 C 0.288685420 0.314537480 0.464666320 C18 C 0.369567620 0.568531190 0.473066400 C19 C 0.325151150 0.374007170 0.521291720 C20 C 0.511823810 0.500023800 0.488359370 C21 C 0.259297730 0.251408340 0.299929190 C22 C 0.606116470 0.500009220 0.341548620 C23 C 0.343243800 0.373374280 0.313283910 C24 C 0.378881650 0.431461190 0.368430040 C25 C 0.297471510 0.313819480 0.360423910 C26 C 0.207536550 0.197403590 0.457977870 C27 C 0.850150360 0.499976900 0.426042400 C28 C 0.213522170 0.806696140 0.357604930 C29 C 0.213616230 0.193298780 0.357600170 N1 N 0.750351210 0.500002370 0.565338820 N2 N 0.243538250 0.744149850 0.510856140 N3 N 0.243613760 0.255849050 0.510852550 H1 H 0.405877720 0.500021680 0.602927150 H2 H 0.742836000 0.500005710 0.639794570 H3 H 0.317969870 0.625991340 0.601708560 H4 H 0.237338470 0.743522650 0.585453290 H5 H 0.348826940 0.628861970 0.232943600 H6 H 0.579506540 0.500019240 0.629824680 H7 H 0.437417440 0.500023770 0.249013570 H8 H 0.318005500 0.374023110 0.601705240 H9 H 0.616321670 0.500000960 0.261700510 H10 H 0.348866890 0.371163940 0.232943040 H11 H 0.237407400 0.256477260 0.585449080 H12 H 0.184374750 0.146314240 0.317885270 H13 H 0.184268630 0.853676390 0.317891650 H14 H 0.918388480 0.499969770 0.396809770 H15 H 0.173774730 0.845208980 0.502085600 H16 H 0.890310030 0.499984260 0.579112800 H17 H 0.173867850 0.154781400 0.502078180 O1 O 0.785650670 0.499992900 0.264819050 O2 O 0.266274430 0.249747220 0.208974030 O3 O 0.266176470 0.750248200 0.208974980 #END data_TH1_00644 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,1/2+y,1/2-z 4 1/2-x,-y,1/2+z _cell_length_a 12.3334 _cell_length_b 17.3922 _cell_length_c 11.0054 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.178757210 0.733041910 0.503983600 C2 C 0.078462050 0.823070090 0.998774570 C3 C 0.413636380 0.554641910 0.573775930 C4 C 0.035149110 0.759928340 0.670339440 C5 C 0.014031540 0.782037320 0.791309250 C6 C 0.395546650 0.409787460 0.467289640 C7 C 0.343432450 0.683150320 0.600865080 C8 C 0.497582980 0.495906550 0.601889530 C9 C 0.099737880 0.799682520 0.871015990 C10 C 0.326710650 0.537946220 0.495225910 C11 C -0.114579890 0.807960700 0.950366220 C12 C 0.207087640 0.794961230 0.828340690 C13 C 0.248343340 0.799826370 0.458736670 C14 C 0.247576180 0.594087840 0.469193030 C15 C 0.338616450 0.765349470 0.649488270 C16 C 0.227851780 0.773390110 0.710305200 C17 C 0.304505330 0.901120870 0.324480410 C18 C 0.141038590 0.755828940 0.631195530 C19 C 0.232488980 0.840834940 0.353187440 C20 C 0.256552720 0.665638400 0.521820930 C21 C 0.467803320 0.982671120 0.373058200 C22 C 0.420596170 0.628284710 0.626164970 C23 C 0.405421400 0.876274250 0.509587030 C24 C 0.335217450 0.817413130 0.537748990 C25 C 0.391337790 0.919224360 0.402377790 C26 C 0.359330820 1.002258880 0.188722160 C27 C 0.481096010 0.422097220 0.541962830 C28 C -0.035961430 0.825676710 1.031604940 C29 C 0.444380670 1.022604680 0.259627990 N1 N 0.320074990 0.465422410 0.443808860 N2 N -0.091526400 0.786716990 0.833572180 N3 N 0.290854660 0.943482840 0.219032400 H1 H 0.111744870 0.719495310 0.442990540 H2 H 0.257809680 0.453601800 0.387629150 H3 H -0.031576180 0.746427710 0.609556900 H4 H -0.152725850 0.774061460 0.776384810 H5 H 0.271246830 0.808903710 0.891951880 H6 H 0.180812480 0.580620240 0.408445040 H7 H 0.405527440 0.778869660 0.710392400 H8 H 0.165735800 0.827323370 0.292449450 H9 H 0.488488700 0.639325080 0.686234220 H10 H 0.473045350 0.891635620 0.567630900 H11 H 0.228669310 0.930429280 0.163426000 H12 H 0.497117030 1.069379150 0.233151720 H13 H -0.056806960 0.842282280 1.123384970 H14 H 0.539444560 0.376905090 0.558738490 H15 H -0.200002510 0.809580490 0.973082620 H16 H 0.381959900 0.355347650 0.421973620 H17 H 0.340655820 1.031248790 0.104163690 O1 O 0.573966920 0.509340800 0.670166390 O2 O 0.544019840 0.999325610 0.439779980 O3 O 0.152076420 0.838659330 1.069677750 #END data_TH1_00645 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,1/2+z 3 1/2-x,+y,1/2+z 4 1/2+x,-y,+z _cell_length_a 22.0293 _cell_length_b 11.4327 _cell_length_c 12.3306 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.229340190 0.723109070 0.745960450 C2 C 0.321553910 0.276280180 0.895735850 C3 C 0.159602110 0.860059860 1.047201330 C4 C 0.317741080 0.574195780 0.756478420 C5 C 0.338510030 0.464917870 0.794336520 C6 C 0.190066990 1.083582140 1.119257990 C7 C 0.168551930 0.708148310 0.912011560 C8 C 0.133878050 0.901614020 1.151828310 C9 C 0.300157250 0.391709380 0.855386850 C10 C 0.198501720 0.931449970 0.985409250 C11 C 0.418502380 0.322486090 0.807594370 C12 C 0.240649100 0.429059370 0.878246070 C13 C 0.171931590 0.688542940 0.684296460 C14 C 0.222625880 0.891153650 0.886302250 C15 C 0.157552110 0.589434830 0.858649460 C16 C 0.220301760 0.535688040 0.841367040 C17 C 0.102066010 0.681969720 0.534929070 C18 C 0.259279370 0.608363310 0.780134550 C19 C 0.157106300 0.721651160 0.580239090 C20 C 0.207560270 0.780725240 0.850742370 C21 C 0.004636460 0.567220230 0.548051680 C22 C 0.145047020 0.747626180 1.008719990 C23 C 0.079205000 0.577261570 0.701117720 C24 C 0.132904330 0.615912180 0.745474270 C25 C 0.062797460 0.609605810 0.594977230 C26 C 0.032737800 0.676601700 0.384352320 C27 C 0.152434790 1.019409330 1.182544210 C28 C 0.383974970 0.247974660 0.866650760 C29 C -0.007022710 0.606900740 0.437673480 N1 N 0.212745240 1.042053950 1.023489260 N2 N 0.397053650 0.427939400 0.771990080 N3 N 0.085796250 0.713666600 0.430499100 H1 H 0.259434510 0.779146880 0.698726000 H2 H 0.240586980 1.092988150 0.979142790 H3 H 0.347703000 0.630042070 0.709429600 H4 H 0.424419030 0.480465640 0.728298570 H5 H 0.212257940 0.370694240 0.925439680 H6 H 0.252604040 0.946940830 0.839226020 H7 H 0.127505130 0.533485460 0.905819980 H8 H 0.187090770 0.777476300 0.533214530 H9 H 0.114980420 0.694823650 1.058179480 H10 H 0.047994050 0.521486290 0.745219140 H11 H 0.113962240 0.765452360 0.387680220 H12 H -0.048637030 0.579049980 0.398951360 H13 H 0.402256690 0.165143610 0.893644200 H14 H 0.135248210 1.054724120 1.257900650 H15 H 0.464955700 0.302966770 0.785195680 H16 H 0.204348760 1.171232950 1.140733950 H17 H 0.024857120 0.706954280 0.302337340 O1 O 0.099896790 0.840677410 1.206892390 O2 O -0.030220200 0.504101380 0.599110110 O3 O 0.288814940 0.211215770 0.949116330 #END data_TH1_00646 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 1/2-x,1/2+y,-z 4 -x,-y,+z _cell_length_a 24.1103 _cell_length_b 19.0794 _cell_length_c 6.9221 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.833391220 0.630908690 0.556857740 C2 C 0.959042080 0.413827870 0.947224210 C3 C 0.898442650 0.813468710 0.846395980 C4 C 0.896521500 0.521326400 0.536644520 C5 C 0.926597730 0.469390690 0.636771210 C6 C 0.938115950 0.928397750 0.639705750 C7 C 0.857820540 0.697748140 0.847284810 C8 C 0.920265890 0.874637490 0.955687590 C9 C 0.927476110 0.468340310 0.840059750 C10 C 0.897678830 0.813179440 0.643083450 C11 C 0.985329790 0.367545840 0.629402580 C12 C 0.897877850 0.519930260 0.942433370 C13 C 0.775579240 0.622941790 0.644461980 C14 C 0.876881480 0.754894130 0.540932840 C15 C 0.834352100 0.630129890 0.932645870 C16 C 0.868502570 0.570661250 0.844952540 C17 C 0.676535430 0.609685900 0.646746860 C18 C 0.867960450 0.571117600 0.640779390 C19 C 0.726633520 0.616636490 0.543422890 C20 C 0.857286620 0.698132470 0.643111270 C21 C 0.623875540 0.601883080 0.960592410 C22 C 0.878132290 0.754682940 0.946742950 C23 C 0.727133400 0.615722110 0.949241080 C24 C 0.776068790 0.622514330 0.848638080 C25 C 0.676446110 0.609181520 0.850072700 C26 C 0.577342400 0.596432860 0.645676560 C27 C 0.940027260 0.932035970 0.835001880 C28 C 0.987884960 0.363565790 0.824558820 C29 C 0.574365160 0.595562800 0.841053020 N1 N 0.917695940 0.871105490 0.544728430 N2 N 0.955775740 0.418563140 0.536416230 N3 N 0.626589530 0.603247020 0.549546350 H1 H 0.832990630 0.631236930 0.399328870 H2 H 0.917109060 0.870786140 0.399253590 H3 H 0.896112880 0.521673720 0.379734840 H4 H 0.955092140 0.419417170 0.390962930 H5 H 0.899388990 0.517685800 1.098821820 H6 H 0.876474410 0.755197660 0.384022280 H7 H 0.834755930 0.629805220 1.089936460 H8 H 0.726248580 0.616970070 0.386512230 H9 H 0.879290230 0.756536900 1.103206950 H10 H 0.725662860 0.615151860 1.105748640 H11 H 0.626750670 0.603621700 0.404059170 H12 H 0.534763720 0.590103120 0.912887830 H13 H 1.011630160 0.322568790 0.893865690 H14 H 0.956432110 0.978099570 0.905907850 H15 H 1.006470760 0.330681040 0.535917540 H16 H 0.952601270 0.970506130 0.547672150 H17 H 0.541018110 0.591803060 0.554484400 O1 O 0.921298110 0.875887270 1.132945710 O2 O 0.622929200 0.601349100 1.137883480 O3 O 0.960334960 0.412036230 1.124426200 #END data_TH1_00647 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 11.0174 _cell_length_b 10.5933 _cell_length_c 26.2311 _cell_angle_alpha 90.0 _cell_angle_beta 55.0668 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.117861700 0.820769720 0.708000880 C2 C -0.031163480 0.469932760 0.582058890 C3 C 0.544944490 0.947105630 0.552219890 C4 C -0.069740000 0.742522890 0.685466560 C5 C -0.101911870 0.655526750 0.654058880 C6 C 0.612711970 1.203121600 0.528259200 C7 C 0.369572750 0.783352690 0.615823130 C8 C 0.694392870 0.983855990 0.497695680 C9 C 0.001533310 0.562190490 0.615411330 C10 C 0.439390120 1.038948740 0.591111010 C11 C -0.270366720 0.577638910 0.630921740 C12 C 0.137880960 0.556775800 0.608484010 C13 C 0.156840000 0.733184950 0.742902900 C14 C 0.298016000 1.003022070 0.642694030 C15 C 0.310963890 0.649166230 0.636832480 C16 C 0.169473460 0.641608730 0.639099650 C17 C 0.147765300 0.650979070 0.830343710 C18 C 0.064610990 0.734870200 0.677775620 C19 C 0.099880580 0.739428010 0.805232230 C20 C 0.264597130 0.876534820 0.654510280 C21 C 0.303505840 0.463853860 0.818336310 C22 C 0.507503080 0.818592890 0.565499620 C23 C 0.308356190 0.553669020 0.728854040 C24 C 0.261754460 0.639921420 0.704263990 C25 C 0.252180800 0.557629460 0.792377840 C26 C 0.136974850 0.570207420 0.918541010 C27 C 0.719210510 1.119641830 0.489051420 C28 C -0.175863610 0.485664600 0.593106290 C29 C 0.237011060 0.478139890 0.884624280 N1 N 0.476554840 1.165345430 0.577923840 N2 N -0.235984720 0.660642200 0.660774250 N3 N 0.092688630 0.654652830 0.892839710 H1 H 0.036916570 0.892708720 0.737832060 H2 H 0.400857630 1.230902100 0.605814040 H3 H -0.150334280 0.814196810 0.715183550 H4 H -0.309834670 0.727508820 0.688447920 H5 H 0.215137780 0.483831660 0.578400850 H6 H 0.217352970 1.074645780 0.672420880 H7 H 0.391790960 0.577342190 0.607042380 H8 H 0.019261960 0.811101850 0.834932660 H9 H 0.591213950 0.750213910 0.534673200 H10 H 0.388592260 0.480672190 0.700872500 H11 H 0.017986760 0.721528520 0.919919260 H12 H 0.269825720 0.412750010 0.906312950 H13 H -0.206294210 0.421430400 0.570137360 H14 H 0.825860600 1.152493400 0.450156030 H15 H -0.378314770 0.590771160 0.639696330 H16 H 0.629110760 1.304322400 0.522584240 H17 H 0.086395440 0.582288050 0.967827810 O1 O 0.787934540 0.905201350 0.463224950 O2 O 0.394495860 0.381771490 0.785996690 O3 O 0.057588770 0.387889390 0.548140990 #END data_TH1_00648 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 26.9054 _cell_length_b 21.9086 _cell_length_c 11.0471 _cell_angle_alpha 90.0 _cell_angle_beta 111.1955 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.142066150 0.606498480 0.731461010 C2 C -0.073187000 0.640804530 0.362872480 C3 C 0.173259240 0.787243860 0.896692930 C4 C 0.043762560 0.570577400 0.637186470 C5 C -0.008060730 0.580436730 0.546162440 C6 C 0.211964730 0.805464710 1.164527350 C7 C 0.144441660 0.717986130 0.714291210 C8 C 0.183118370 0.850816790 0.946875430 C9 C -0.018697640 0.629950620 0.459290720 C10 C 0.183149700 0.737120200 0.981867850 C11 C -0.099998390 0.549864580 0.453750940 C12 C 0.023159790 0.669613500 0.464441740 C13 C 0.174981520 0.604289410 0.644182840 C14 C 0.173664470 0.677029530 0.933206780 C15 C 0.123451520 0.698358330 0.571970770 C16 C 0.073763560 0.660063070 0.553219710 C17 C 0.238468860 0.564547060 0.557759940 C18 C 0.083907980 0.610162860 0.639904470 C19 C 0.211248430 0.559780560 0.645059750 C20 C 0.154544470 0.668054060 0.800885740 C21 C 0.257251130 0.619512750 0.378435390 C22 C 0.153724960 0.776603560 0.761960050 C23 C 0.191490870 0.658761670 0.472358490 C24 C 0.164888570 0.654186200 0.557499370 C25 C 0.228787590 0.614000620 0.470937750 C26 C 0.302220030 0.523934390 0.472659290 C27 C 0.203301270 0.855628810 1.087995180 C28 C -0.112901160 0.596557650 0.367565700 C29 C 0.294774550 0.570278710 0.386738950 N1 N 0.202371140 0.747734440 1.114410830 N2 N -0.049335390 0.541489540 0.540885130 N3 N 0.275198870 0.520570150 0.556148990 H1 H 0.149868650 0.567992800 0.798322530 H2 H 0.209420690 0.711802010 1.175178090 H3 H 0.051551320 0.532229570 0.703805760 H4 H -0.041634620 0.506092570 0.603140840 H5 H 0.013670370 0.707300850 0.396269420 H6 H 0.181430400 0.638660980 0.999769160 H7 H 0.115659640 0.736808560 0.505217090 H8 H 0.219013620 0.521434000 0.711677360 H9 H 0.146520970 0.816155950 0.698975980 H10 H 0.184941680 0.696260240 0.404326170 H11 H 0.282064140 0.485224220 0.618358400 H12 H 0.316768400 0.571656500 0.321942980 H13 H -0.153357640 0.601961770 0.299835870 H14 H 0.211278670 0.900705580 1.130590910 H15 H -0.128952800 0.516547010 0.458672340 H16 H 0.226942930 0.808135620 1.269527290 H17 H 0.329916360 0.486962840 0.480238480 O1 O 0.174732020 0.895121560 0.874195830 O2 O 0.249378070 0.662291270 0.302010390 O3 O -0.083268350 0.683724740 0.286341710 #END data_TH1_00649 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 +x,-y,1/2+z _cell_length_a 11.9896 _cell_length_b 11.75 _cell_length_c 11.9685 _cell_angle_alpha 90.0 _cell_angle_beta 114.9881 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.552103990 0.677735680 0.607634650 C2 C 0.375945840 0.224495060 0.639003720 C3 C 0.912698010 0.595122680 0.633228810 C4 C 0.382227720 0.524099520 0.518902100 C5 C 0.342590670 0.413326230 0.529639510 C6 C 0.994861260 0.678765430 0.463216370 C7 C 0.752800680 0.583164230 0.705244000 C8 C 1.038092830 0.563179790 0.647699150 C9 C 0.416777590 0.341472530 0.626729620 C10 C 0.836586150 0.665988870 0.536111100 C11 C 0.188958490 0.266524270 0.452604120 C12 C 0.531351030 0.381687620 0.713201090 C13 C 0.579472370 0.727789010 0.734365780 C14 C 0.717844050 0.695746130 0.523288240 C15 C 0.690963890 0.546604520 0.787937830 C16 C 0.570188820 0.489775360 0.702864230 C17 C 0.571829590 0.864612380 0.880012600 C18 C 0.494792760 0.561071540 0.604927190 C19 C 0.537963310 0.830692630 0.756940460 C20 C 0.677301270 0.654404010 0.607302970 C21 C 0.683219740 0.829377300 1.108617370 C22 C 0.868670480 0.554213910 0.717617780 C23 C 0.687871790 0.689828820 0.952437020 C24 C 0.654916050 0.656587020 0.832376950 C25 C 0.646907540 0.794507450 0.978457610 C26 C 0.562955900 1.002811040 1.024253220 C27 C 1.072625110 0.611034740 0.554428960 C28 C 0.255775210 0.193190200 0.543668960 C29 C 0.634852780 0.939465190 1.123068830 N1 N 0.880164840 0.706113440 0.453204250 N2 N 0.229897100 0.373506260 0.444665530 N3 N 0.531665930 0.967585680 0.905901920 H1 H 0.493896740 0.732703180 0.532048930 H2 H 0.825549550 0.756809870 0.383785100 H3 H 0.324279230 0.578877680 0.443625040 H4 H 0.176967630 0.425062120 0.375265600 H5 H 0.586293730 0.324294440 0.786845340 H6 H 0.659832840 0.750495280 0.448013420 H7 H 0.749087050 0.491716410 0.863403350 H8 H 0.479992470 0.885427780 0.681630270 H9 H 0.929503230 0.499845140 0.791351530 H10 H 0.745549830 0.637817460 1.030258970 H11 H 0.477954320 1.017613770 0.835318880 H12 H 0.658004670 0.969683600 1.215595250 H13 H 0.220859070 0.109089240 0.547436930 H14 H 1.162809730 0.590942510 0.559860610 H15 H 0.099510130 0.244793250 0.381001640 H16 H 1.018892550 0.715092650 0.393119340 H17 H 0.526180030 1.084783820 1.033168600 O1 O 1.105830560 0.501471820 0.731730890 O2 O 0.748641190 0.769469110 1.195721970 O3 O 0.439312690 0.160544840 0.722971110 #END data_TH1_00650 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 +x,-y,1/2+z 3 1/2+x,1/2+y,+z 4 1/2+x,1/2-y,1/2+z _cell_length_a 9.3756 _cell_length_b 21.8162 _cell_length_c 16.0956 _cell_angle_alpha 90.0 _cell_angle_beta 61.9603 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.483346430 1.433124800 0.717788990 C2 C 0.221531840 1.316540890 1.083992800 C3 C 0.951038800 1.346054520 0.580478240 C4 C 0.250188400 1.373721350 0.852620020 C5 C 0.190678750 1.345840150 0.941784090 C6 C 1.064840160 1.291071200 0.404347700 C7 C 0.740220110 1.401319930 0.710040980 C8 C 1.113449450 1.316900650 0.537299710 C9 C 0.283030470 1.345794320 0.989929200 C10 C 0.856093990 1.346097310 0.533922910 C11 C -0.020719380 1.290612120 1.069731160 C12 C 0.435962590 1.374001830 0.947832990 C13 C 0.522402230 1.497743900 0.737649500 C14 C 0.702265140 1.373888060 0.575523120 C15 C 0.656435570 1.433661780 0.805308470 C16 C 0.494241430 1.401234000 0.860812120 C17 C 0.521313300 1.607815200 0.737213900 C18 C 0.400266680 1.400961230 0.813218630 C19 C 0.474808520 1.551703040 0.713643600 C20 C 0.646105890 1.401044770 0.662533510 C21 C 0.664715620 1.667673270 0.809784900 C22 C 0.890334050 1.374175880 0.669329180 C23 C 0.661715340 1.552880640 0.808153320 C24 C 0.616445720 1.498071790 0.785200880 C25 C 0.614949790 1.608782870 0.784563430 C26 C 0.518703960 1.718036640 0.735978220 C27 C 1.162175720 1.289427570 0.445310690 C28 C 0.061870040 1.288959480 1.119732750 C29 C 0.608619740 1.722179410 0.781446620 N1 N 0.916153970 1.318385180 0.446492690 N2 N 0.040237900 1.318032670 0.983377410 N3 N 0.475483920 1.662901280 0.714080960 H1 H 0.410791010 1.432897120 0.681099490 H2 H 0.848013850 1.318470460 0.413306710 H3 H 0.177959240 1.373503240 0.816049160 H4 H -0.025631570 1.318116640 0.948799730 H5 H 0.504073290 1.373180290 0.986700320 H6 H 0.629951730 1.373672270 0.539003810 H7 H 0.728886210 1.433884610 0.841939510 H8 H 0.402547200 1.551460150 0.677092630 H9 H 0.966379460 1.373366680 0.703332920 H10 H 0.733771100 1.555182710 0.844579840 H11 H 0.408487120 1.662100760 0.680200660 H12 H 0.640869390 1.766491820 0.797774100 H13 H 0.010367040 1.266907230 1.187879230 H14 H 1.279185820 1.267459090 0.410168240 H15 H -0.139455790 1.270383520 1.095133600 H16 H 1.098962720 1.270915490 0.336056830 H17 H 0.475938580 1.758011390 0.714376080 O1 O 1.198044290 1.316369260 0.576776550 O2 O 0.746385650 1.669480070 0.851037220 O3 O 0.300238660 1.316001930 1.127078630 #END data_TH1_00651 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,+z 3 1/4-x,1/4+y,1/4+z 4 1/4+x,1/4-y,1/4+z 5 +x,1/2+y,1/2+z 6 -x,1/2-y,1/2+z 7 1/4-x,3/4+y,3/4+z 8 1/4+x,3/4-y,3/4+z 9 1/2+x,+y,1/2+z 10 1/2-x,-y,1/2+z 11 3/4-x,1/4+y,3/4+z 12 3/4+x,1/4-y,3/4+z 13 1/2+x,1/2+y,+z 14 1/2-x,1/2-y,+z 15 3/4-x,3/4+y,1/4+z 16 3/4+x,3/4-y,1/4+z _cell_length_a 30.0773 _cell_length_b 32.2966 _cell_length_c 10.4515 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.413798220 0.393511240 0.446479560 C2 C 0.466492030 0.231764900 0.633807980 C3 C 0.383575050 0.453653400 0.804605660 C4 C 0.471211620 0.333758150 0.450124890 C5 C 0.482866820 0.294381990 0.497768340 C6 C 0.419265890 0.530775010 0.866167110 C7 C 0.376793190 0.396916050 0.655313610 C8 C 0.371713170 0.472566460 0.929753260 C9 C 0.454555330 0.273302850 0.582942540 C10 C 0.412163080 0.474032280 0.718574090 C11 C 0.534633260 0.237693840 0.506000000 C12 C 0.414353780 0.292076090 0.620075920 C13 C 0.367903120 0.385202650 0.389377480 C14 C 0.423180370 0.455810760 0.600149750 C15 C 0.360888730 0.355200620 0.603810700 C16 C 0.402924790 0.330506050 0.573677220 C17 C 0.310297960 0.386050680 0.230308990 C18 C 0.431654500 0.351339780 0.488191030 C19 C 0.353971810 0.396034070 0.268415010 C20 C 0.405538830 0.417711860 0.569784800 C21 C 0.235190810 0.354638380 0.275332510 C22 C 0.366075380 0.414748430 0.770852780 C23 C 0.296523410 0.354667100 0.437448980 C24 C 0.339137110 0.364387800 0.474807330 C25 C 0.281318380 0.365328020 0.314449980 C26 C 0.253081620 0.387249910 0.069619760 C27 C 0.391997130 0.512844790 0.953149470 C28 C 0.508933070 0.215782380 0.588093910 C29 C 0.223562640 0.367369720 0.145800820 N1 N 0.429334280 0.512315180 0.752057400 N2 N 0.522412410 0.275833900 0.461420250 N3 N 0.295240640 0.396506690 0.109329110 H1 H 0.435978710 0.409571620 0.380531650 H2 H 0.449782670 0.526841810 0.690353140 H3 H 0.493296080 0.349766730 0.384437190 H4 H 0.542620680 0.290973530 0.400472600 H5 H 0.393293460 0.275049520 0.685769920 H6 H 0.445272560 0.471796640 0.534430660 H7 H 0.338743620 0.339165800 0.669667000 H8 H 0.376072680 0.412033730 0.202752300 H9 H 0.344167090 0.399864170 0.839166400 H10 H 0.273405180 0.338734240 0.499954920 H11 H 0.316032710 0.411333870 0.049280780 H12 H 0.190437830 0.360486630 0.111607820 H13 H 0.519523700 0.185678970 0.621656370 H14 H 0.384672580 0.528237080 1.042603040 H15 H 0.566254910 0.226326500 0.470985990 H16 H 0.434638160 0.560676770 0.881856900 H17 H 0.245047050 0.396945540 -0.026861340 O1 O 0.346855690 0.455286180 1.006074450 O2 O 0.209416300 0.336590010 0.347313400 O3 O 0.442262980 0.212894940 0.708182940 #END data_TH1_00652 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 11.1977 _cell_length_b 25.2108 _cell_length_c 11.3293 _cell_angle_alpha 90.0 _cell_angle_beta 106.4121 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.648479550 0.979702140 0.150467590 C2 C 1.101011540 1.080439160 0.110396630 C3 C 0.615266120 1.054169500 0.482561480 C4 C 0.765000160 1.031396750 0.019233980 C5 C 0.876735830 1.055476840 0.013086600 C6 C 0.393869850 1.101849270 0.492976400 C7 C 0.731377190 1.006592940 0.366240900 C8 C 0.610464140 1.079082670 0.600105490 C9 C 0.982666830 1.055177440 0.115790810 C10 C 0.510761850 1.054474560 0.378433720 C11 C 0.990917740 1.103518600 -0.103051970 C12 C 0.975641150 1.030475620 0.225016390 C13 C 0.692119720 0.923643000 0.192788290 C14 C 0.516361120 1.030722740 0.267447470 C15 C 0.842952120 0.978607980 0.341603270 C16 C 0.866664350 1.006955550 0.231186050 C17 C 0.690370150 0.828398700 0.190170060 C18 C 0.760964920 1.007533510 0.127374960 C19 C 0.638391400 0.877123490 0.139537700 C20 C 0.625755270 1.007173140 0.262353530 C21 C 0.851204540 0.776080060 0.347759620 C22 C 0.725739390 1.029792570 0.474489510 C23 C 0.848390260 0.875424740 0.345925510 C24 C 0.797781040 0.923017250 0.296636400 C25 C 0.795576010 0.827220800 0.293562100 C26 C 0.686864520 0.733030070 0.185855290 C27 C 0.490894880 1.102935760 0.596389660 C28 C 1.096053170 1.104630170 -0.007735020 C29 C 0.787870080 0.729118200 0.285096150 N1 N 0.402174890 1.078495850 0.386655250 N2 N 0.883921040 1.079827320 -0.094268120 N3 N 0.638588390 0.780897630 0.138843250 H1 H 0.566955960 0.980163030 0.070345890 H2 H 0.327511800 1.078667070 0.312036120 H3 H 0.683773780 1.031848270 -0.060550550 H4 H 0.808009190 1.079997000 -0.167640490 H5 H 1.058798240 1.030929050 0.302440420 H6 H 0.435180930 1.031172360 0.187616610 H7 H 0.924349810 0.978151690 0.421606590 H8 H 0.557183130 0.877596490 0.059735960 H9 H 0.804532320 1.030226020 0.556269970 H10 H 0.929323830 0.873170650 0.425462530 H11 H 0.563311740 0.781834000 0.064866930 H12 H 0.823854870 0.690656010 0.320127050 H13 H 1.179245400 1.123692410 -0.017561090 H14 H 0.481405750 1.121728020 0.679085640 H15 H 0.985468400 1.121266570 -0.191491230 H16 H 0.304349640 1.119355040 0.488464590 H17 H 0.638593550 0.698594200 0.138105100 O1 O 0.700581990 1.079242120 0.691894330 O2 O 0.942890350 0.774219660 0.437902700 O3 O 1.194367750 1.080612060 0.198952710 #END data_TH1_00653 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,+z 3 1/4-x,1/4+y,1/4+z 4 1/4+x,1/4-y,1/4+z 5 +x,1/2+y,1/2+z 6 -x,1/2-y,1/2+z 7 1/4-x,3/4+y,3/4+z 8 1/4+x,3/4-y,3/4+z 9 1/2+x,+y,1/2+z 10 1/2-x,-y,1/2+z 11 3/4-x,1/4+y,3/4+z 12 3/4+x,1/4-y,3/4+z 13 1/2+x,1/2+y,+z 14 1/2-x,1/2-y,+z 15 3/4-x,3/4+y,1/4+z 16 3/4+x,3/4-y,1/4+z _cell_length_a 50.3911 _cell_length_b 13.4957 _cell_length_c 18.0416 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.489891490 0.351201600 0.361791050 C2 C 0.539257780 0.144845830 0.115842010 C3 C 0.527688550 0.201147430 0.544621540 C4 C 0.515316250 0.358458310 0.237152030 C5 C 0.527113930 0.305635310 0.178323890 C6 C 0.552032560 0.306189750 0.658965630 C7 C 0.503472300 0.201670650 0.429086700 C8 C 0.540329190 0.144572740 0.605906770 C9 C 0.526882090 0.201351010 0.177583430 C10 C 0.527918120 0.305432120 0.543937030 C11 C 0.550737730 0.306522600 0.062504370 C12 C 0.514694480 0.150313710 0.236469480 C13 C 0.461812600 0.308531910 0.362270670 C14 C 0.515866080 0.358320070 0.485545990 C15 C 0.489197140 0.158460050 0.361743330 C16 C 0.503171060 0.201745490 0.293933320 C17 C 0.414164130 0.311221570 0.363145810 C18 C 0.503540200 0.306466790 0.293997130 C19 C 0.438579950 0.362252950 0.362712590 C20 C 0.503842270 0.306391420 0.429073600 C21 C 0.387868090 0.152334640 0.363578460 C22 C 0.515244280 0.150175240 0.486124510 C23 C 0.437571380 0.154129940 0.362664360 C24 C 0.461419700 0.203811360 0.362245070 C25 C 0.413495340 0.206959580 0.363123810 C26 C 0.366454830 0.315637660 0.364038080 C27 C 0.552514200 0.205988550 0.662978480 C28 C 0.551202980 0.206325780 0.058414870 C29 C 0.364421440 0.215564720 0.364043990 N1 N 0.540180630 0.355389790 0.601579240 N2 N 0.539128100 0.355658360 0.120306730 N3 N 0.390438960 0.363013220 0.363606130 H1 H 0.490183670 0.431998010 0.361812560 H2 H 0.540320950 0.430008900 0.600977400 H3 H 0.515603590 0.438937620 0.237196310 H4 H 0.539272120 0.430276690 0.120952450 H5 H 0.514852360 0.070047470 0.234265550 H6 H 0.516152300 0.438799530 0.485544030 H7 H 0.488907350 0.077785720 0.361724500 H8 H 0.438877960 0.442731750 0.362738880 H9 H 0.515407750 0.069906780 0.488280430 H10 H 0.436382530 0.073930250 0.362665630 H11 H 0.390964310 0.437612760 0.363621830 H12 H 0.345152010 0.180271810 0.364398860 H13 H 0.560546520 0.169618200 0.011952890 H14 H 0.562053320 0.169229890 0.709106430 H15 H 0.559502830 0.353418620 0.020377860 H16 H 0.560976400 0.353038880 0.700827550 H17 H 0.349263400 0.363817180 0.364378690 O1 O 0.540345410 0.053643000 0.607497150 O2 O 0.386868130 0.061456810 0.363590060 O3 O 0.539269180 0.053917850 0.114197170 #END data_TH1_00654 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,1/2+y,1/2-z 4 1/2-x,-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,1/2-y,1/2+z 8 1/2+x,+y,1/2-z _cell_length_a 27.2602 _cell_length_b 17.1564 _cell_length_c 11.5432 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.096472300 0.379327070 0.305299090 C2 C 0.187561040 0.080111730 0.213796780 C3 C -0.045110470 0.302093100 0.426488500 C4 C 0.170101170 0.285728960 0.332751680 C5 C 0.191037450 0.212357290 0.308586230 C6 C -0.084807010 0.357039110 0.633508040 C7 C 0.021197170 0.301939510 0.287697260 C8 C -0.094110970 0.272958640 0.462947770 C9 C 0.165849860 0.157665810 0.239870720 C10 C -0.019103950 0.356222000 0.494482170 C11 C 0.258018160 0.122306730 0.330295710 C12 C 0.119369960 0.177183980 0.195465560 C13 C 0.085470930 0.409891450 0.183745030 C14 C 0.027333150 0.383462610 0.459059030 C15 C 0.049158460 0.279270150 0.178067800 C16 C 0.098878420 0.248765450 0.218965130 C17 C 0.085210190 0.501268740 0.026161240 C18 C 0.124563350 0.303159240 0.288084810 C19 C 0.098206260 0.482008720 0.140873950 C20 C 0.046926180 0.356300820 0.356780870 C21 C 0.045709840 0.467354140 -0.164736900 C22 C -0.024122780 0.275419350 0.322405070 C23 C 0.047112460 0.374454960 0.002623030 C24 C 0.059764010 0.355557970 0.114565280 C25 C 0.059611390 0.447696700 -0.043644670 C26 C 0.085363080 0.593675000 -0.130499330 C27 C -0.111717040 0.305044080 0.572213810 C28 C 0.235765060 0.067120760 0.264886570 C29 C 0.060765050 0.544883140 -0.202152640 N1 N -0.039851170 0.382364020 0.596870210 N2 N 0.236767440 0.192977790 0.352188330 N3 N 0.097456790 0.573305140 -0.019602040 H1 H 0.116305180 0.421269000 0.358638400 H2 H -0.021178490 0.421095470 0.645385440 H3 H 0.189843060 0.327522320 0.385880700 H4 H 0.254723070 0.232198330 0.401340990 H5 H 0.100925350 0.133805920 0.142884520 H6 H 0.047101640 0.425239750 0.512161220 H7 H 0.029354030 0.237388990 0.124816960 H8 H 0.117958460 0.523774570 0.194029430 H9 H -0.045073270 0.233764510 0.272027440 H10 H 0.027405150 0.334522240 -0.053324740 H11 H 0.115773200 0.611547900 0.030501110 H12 H 0.051724380 0.562708220 -0.289451670 H13 H 0.253531370 0.011758970 0.249134540 H14 H -0.147168090 0.286130770 0.603512270 H15 H 0.293820150 0.113716910 0.368945790 H16 H -0.097278690 0.381508940 0.714841830 H17 H 0.096848740 0.651476170 -0.156755370 O1 O -0.117356050 0.225749970 0.404885350 O2 O 0.023375820 0.421455720 -0.226964620 O3 O 0.166175440 0.031625690 0.154097070 #END data_TH1_00655 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 15.8518 _cell_length_b 10.8505 _cell_length_c 24.3153 _cell_angle_alpha 90.0 _cell_angle_beta 137.5065 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.255134340 0.675634020 0.729380770 C2 C 0.725822710 0.497213770 0.868562410 C3 C 0.379006620 0.809788350 0.946771690 C4 C 0.416630620 0.671073040 0.727746810 C5 C 0.531609320 0.625744350 0.763277610 C6 C 0.319408430 1.046322570 0.954352100 C7 C 0.365728610 0.652654070 0.870270770 C8 C 0.424830610 0.849919690 1.023681610 C9 C 0.604423810 0.545613150 0.830587860 C10 C 0.307070620 0.888896350 0.879012070 C11 C 0.685779880 0.617070570 0.765570340 C12 C 0.560911720 0.511210430 0.862079200 C13 C 0.186445880 0.556605620 0.710885430 C14 C 0.264093520 0.849866510 0.806381530 C15 C 0.387959560 0.527650560 0.853758870 C16 C 0.448718440 0.555364250 0.827481740 C17 C 0.017158220 0.411470460 0.630604110 C18 C 0.376499140 0.635769170 0.759902420 C19 C 0.067123920 0.525495070 0.637609490 C20 C 0.293560500 0.733006340 0.802669140 C21 C 0.036279880 0.210028100 0.690740180 C22 C 0.407590020 0.690903290 0.941108170 C23 C 0.209640720 0.364901610 0.771486410 C24 C 0.258557630 0.476154780 0.778436890 C25 C 0.087979870 0.330513310 0.697401730 C26 C -0.153564340 0.267464770 0.549103050 C27 C 0.388899070 0.974883780 1.021668480 C28 C 0.760251610 0.539804430 0.830324360 C29 C -0.090477650 0.185463600 0.610924050 N1 N 0.279094400 1.005840440 0.884768610 N2 N 0.574684940 0.659461650 0.732431590 N3 N -0.102546200 0.377385970 0.557776100 H1 H 0.199457570 0.737672580 0.677244350 H2 H 0.227607700 1.062290610 0.836209770 H3 H 0.361145200 0.732872960 0.675816030 H4 H 0.522435420 0.716812630 0.684269270 H5 H 0.619150580 0.449412120 0.913932530 H6 H 0.208632830 0.911630100 0.754434340 H7 H 0.443557390 0.465713670 0.905820560 H8 H 0.011687440 0.587314890 0.585691090 H9 H 0.463137120 0.632230660 0.994334850 H10 H 0.261744730 0.300549450 0.821758350 H11 H -0.153055150 0.435456080 0.510059780 H12 H -0.133414960 0.099251020 0.602154310 H13 H 0.847635110 0.507875240 0.855164730 H14 H 0.419390600 1.009571910 1.075804490 H15 H 0.709784070 0.649680310 0.736354260 H16 H 0.291810940 1.139364710 0.951712740 H17 H -0.247780080 0.250828630 0.489396140 O1 O 0.487693930 0.782322430 1.083432200 O2 O 0.096530640 0.138191920 0.748282890 O3 O 0.790680960 0.427295040 0.927292700 #END data_TH1_00656 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 +x,-y,1/2+z _cell_length_a 11.3143 _cell_length_b 11.4741 _cell_length_c 12.3256 _cell_angle_alpha 90.0 _cell_angle_beta 88.7202 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.122881260 0.324897530 0.732584890 C2 C 0.282223110 0.793146460 0.829308500 C3 C -0.220111330 0.402479710 0.604735520 C4 C 0.284474910 0.484080110 0.715105560 C5 C 0.320082470 0.598507040 0.740293400 C6 C -0.290842270 0.312028100 0.406577660 C7 C -0.071537650 0.419353780 0.741559530 C8 C -0.339620000 0.432851770 0.565631200 C9 C 0.245622860 0.672314780 0.802231920 C10 C -0.143843900 0.329722310 0.543561240 C11 C 0.466007050 0.750570930 0.727472160 C12 C 0.134860510 0.630355950 0.838805340 C13 C 0.093337090 0.275410040 0.845011370 C14 C -0.030712490 0.301480340 0.581436950 C15 C -0.016394440 0.459580050 0.847190850 C16 C 0.099958520 0.518702370 0.814296490 C17 C 0.097432510 0.138159380 0.991962810 C18 C 0.175582980 0.445474910 0.752033490 C19 C 0.133215390 0.171330970 0.886088530 C20 C 0.004183930 0.346186150 0.679335070 C21 C -0.016218210 0.176118150 1.166619290 C22 C -0.181926520 0.446820850 0.704466600 C23 C -0.017161490 0.316027570 1.010647920 C24 C 0.017666300 0.348541440 0.907327960 C25 C 0.022107670 0.210183140 1.054872700 C26 C 0.102758890 -0.000499600 1.138088470 C27 C -0.368426800 0.381432900 0.461377420 C28 C 0.398703390 0.825936400 0.786627280 C29 C 0.030521400 0.064676870 1.202807190 N1 N -0.181665750 0.286220490 0.445444500 N2 N 0.429021190 0.640049910 0.704392020 N3 N 0.135925910 0.034041880 1.035695380 H1 H 0.181263020 0.268441250 0.684538280 H2 H -0.126950160 0.234175620 0.401806730 H3 H 0.342598830 0.427818000 0.667246930 H4 H 0.482153620 0.587090600 0.660080050 H5 H 0.079599420 0.689327600 0.886295500 H6 H 0.027470260 0.245249260 0.533606300 H7 H -0.074691480 0.515954570 0.895157350 H8 H 0.191360990 0.115112750 0.838206370 H9 H -0.242719410 0.502575840 0.749623240 H10 H -0.075079270 0.369509290 1.061138060 H11 H 0.189817760 -0.017358790 0.990536920 H12 H 0.005867240 0.034956490 1.283452700 H13 H 0.430448380 0.912830740 0.803516860 H14 H -0.454168310 0.400235600 0.428470470 H15 H 0.552751850 0.773358250 0.695107120 H16 H -0.310670110 0.273053600 0.329038250 H17 H 0.138344890 -0.083498200 1.163561880 O1 O -0.407395370 0.496166450 0.617766600 O2 O -0.081884070 0.237694510 1.222740960 O3 O 0.218552720 0.858846060 0.883177580 #END data_TH1_00657 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 11.1768 _cell_length_b 21.0953 _cell_length_c 23.9854 _cell_angle_alpha 90.0 _cell_angle_beta 66.1325 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.129498090 0.189769590 0.319536310 C2 C 0.576401270 0.249371550 0.374729300 C3 C -0.130608500 0.111949070 0.492581970 C4 C 0.302797520 0.271125330 0.319814970 C5 C 0.411336900 0.283799920 0.333879030 C6 C -0.387836090 0.154223250 0.551522650 C7 C 0.078587430 0.118010240 0.406603100 C8 C -0.214806620 0.082984170 0.552130080 C9 C 0.461977560 0.236560280 0.359709060 C10 C -0.178949180 0.159673550 0.466237790 C11 C 0.575139620 0.356747480 0.335623690 C12 C 0.402742210 0.176344350 0.371362300 C13 C 0.175677290 0.131200950 0.278957540 C14 C -0.098240240 0.186799830 0.409744620 C15 C 0.221217570 0.101637380 0.367260240 C16 C 0.296797810 0.163889460 0.357667870 C17 C 0.218493900 0.065760480 0.191020750 C18 C 0.246910980 0.211749590 0.331736880 C19 C 0.171790640 0.122994070 0.222757820 C20 C 0.028824080 0.165897650 0.380646290 C21 C 0.317904370 -0.042877020 0.183257330 C22 C -0.000329150 0.091587060 0.461743240 C23 C 0.271071460 0.027467070 0.273815850 C24 C 0.225524840 0.083294960 0.304858310 C25 C 0.268382620 0.017676460 0.216299170 C26 C 0.260526050 0.001010360 0.102539230 C27 C -0.347469570 0.108197000 0.579326400 C28 C 0.628586160 0.313473930 0.360496900 C29 C 0.309695430 -0.047088820 0.124254510 N1 N -0.307197580 0.179616190 0.496694620 N2 N 0.469815430 0.343018090 0.322475870 N3 N 0.215958560 0.055988720 0.134413180 H1 H 0.091046180 0.226715250 0.299533250 H2 H -0.341583370 0.213769620 0.477760400 H3 H 0.264463210 0.307913040 0.299891780 H4 H 0.433414560 0.376749250 0.303995040 H5 H 0.444033620 0.141012370 0.391276720 H6 H -0.136499000 0.223601870 0.389802790 H7 H 0.259605240 0.064749360 0.387237610 H8 H 0.133475360 0.159802560 0.202847970 H9 H 0.033927000 0.054769380 0.483228560 H10 H 0.310061150 -0.010465210 0.292027470 H11 H 0.180218510 0.090458100 0.116412480 H12 H 0.344181970 -0.090009610 0.097944650 H13 H 0.711919360 0.325787040 0.370377510 H14 H -0.413616180 0.089064560 0.622711350 H15 H 0.612570180 0.404586830 0.324731040 H16 H -0.485999890 0.173539920 0.571024450 H17 H 0.253650010 -0.001255090 0.058814820 O1 O -0.174465450 0.041332710 0.575853770 O2 O 0.361737400 -0.085379770 0.204535390 O3 O 0.621963580 0.208821610 0.397286010 #END data_TH1_00658 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 11.6196 _cell_length_b 17.5957 _cell_length_c 27.9262 _cell_angle_alpha 90.0 _cell_angle_beta 62.8315 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.279028200 1.265476590 0.702417480 C2 C 0.814387240 1.178310140 0.629628650 C3 C 0.308044420 1.367835490 0.556952070 C4 C 0.446826160 1.161976920 0.692672340 C5 C 0.578089690 1.142961940 0.674417000 C6 C 0.142074460 1.326373390 0.514279750 C7 C 0.377010420 1.353158530 0.625967780 C8 C 0.323567710 1.405486010 0.506678690 C9 C 0.675640970 1.197697260 0.649042900 C10 C 0.211922330 1.312438400 0.582682150 C11 C 0.739471700 1.049860810 0.663907810 C12 C 0.640424360 1.271855980 0.642095680 C13 C 0.264065700 1.333922550 0.738454050 C14 C 0.198062560 1.277112010 0.630342760 C15 C 0.457482590 1.367690780 0.655636700 C16 C 0.512361270 1.290516070 0.659885220 C17 C 0.168577910 1.410707810 0.818273650 C18 C 0.415348710 1.235011490 0.685306560 C19 C 0.168615440 1.343877410 0.790407260 C20 C 0.280077370 1.297616950 0.651406590 C21 C 0.265491500 1.537183290 0.822440370 C22 C 0.390391920 1.387579930 0.579454460 C23 C 0.360807580 1.454672710 0.740323480 C24 C 0.360993170 1.389483380 0.713063050 C25 C 0.264540820 1.466480180 0.793455390 C26 C 0.071345260 1.486694740 0.898619830 C27 C 0.232413810 1.380021150 0.487558410 C28 C 0.837928550 1.099750540 0.639217000 C29 C 0.160735830 1.542510530 0.877109790 N1 N 0.131029820 1.293123800 0.560441330 N2 N 0.613042560 1.070024050 0.681186110 N3 N 0.073956490 1.422487340 0.870562680 H1 H 0.204221540 1.222627720 0.722025540 H2 H 0.062317790 1.253472160 0.578919620 H3 H 0.372282960 1.119312930 0.712203960 H4 H 0.543082960 1.030949210 0.699349780 H5 H 0.717802660 1.312673140 0.622409130 H6 H 0.123563570 1.234428180 0.649887710 H7 H 0.532177330 1.410472940 0.636054360 H8 H 0.094111450 1.301187860 0.809925400 H9 H 0.463395830 1.430424500 0.558680720 H10 H 0.433301680 1.498683010 0.722351770 H11 H 0.005385500 1.382505710 0.888242190 H12 H 0.156046990 1.592647060 0.900338670 H13 H 0.936975520 1.082061680 0.626002820 H14 H 0.238714570 1.405264460 0.451126330 H15 H 0.755070200 0.991285800 0.671384220 H16 H 0.073545860 1.306740290 0.500692780 H17 H -0.007158110 1.489646620 0.939156770 O1 O 0.406798690 1.453899320 0.483637710 O2 O 0.348298580 1.586491310 0.801495050 O3 O 0.900862810 1.225220090 0.607395560 #END data_TH1_00659 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,+y,1/2-z 4 1/2-x,1/2-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,-y,1/2+z 8 1/2+x,1/2+y,1/2-z _cell_length_a 33.9691 _cell_length_b 11.6508 _cell_length_c 11.9316 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.891010600 0.179377500 0.585906000 C2 C 0.736811210 0.051820390 0.753285200 C3 C 0.859673160 0.287726190 0.251896310 C4 C 0.837672060 0.195277260 0.740229690 C5 C 0.800018220 0.162279060 0.778110650 C6 C 0.884208960 0.498669300 0.166614240 C7 C 0.858547180 0.151380530 0.404355730 C8 C 0.847783100 0.319505920 0.136036600 C9 C 0.776563790 0.087227910 0.714190340 C10 C 0.882803940 0.362001360 0.317610930 C11 C 0.749134840 0.172895900 0.917869580 C12 C 0.791206050 0.045421260 0.611692110 C13 C 0.910708440 0.063186990 0.566538280 C14 C 0.893912210 0.330977140 0.427369620 C15 C 0.848240260 0.040562590 0.466177920 C16 C 0.827948480 0.077538410 0.574586030 C17 C 0.961090560 -0.080703500 0.580343360 C18 C 0.851203810 0.152955530 0.639591850 C19 C 0.947100890 0.030195890 0.605875080 C20 C 0.881783900 0.226758330 0.469457800 C21 C 0.952704490 -0.273846880 0.488194820 C22 C 0.847734760 0.181801790 0.297244760 C23 C 0.901187340 -0.120489650 0.476659990 C24 C 0.887486750 -0.012281950 0.501491420 C25 C 0.938260210 -0.156692300 0.515654040 C26 C 1.011929360 -0.223547410 0.595218480 C27 C 0.862021090 0.431269740 0.099055130 C28 C 0.725110850 0.101074600 0.860515120 C29 C 0.991470200 -0.300740020 0.533480670 N1 N 0.894506950 0.466186990 0.272757240 N2 N 0.785526450 0.203303220 0.878932130 N3 N 0.997564370 -0.116564520 0.618592720 H1 H 0.908938940 0.237572360 0.636093260 H2 H 0.911057040 0.519199300 0.319925870 H3 H 0.855539100 0.253244710 0.790192270 H4 H 0.802358030 0.256999860 0.924529100 H5 H 0.772429630 -0.012194360 0.564456600 H6 H 0.911769860 0.388916280 0.477390800 H7 H 0.830337610 -0.017536910 0.416062620 H8 H 0.964952590 0.088186050 0.655856980 H9 H 0.829949750 0.126555590 0.244519150 H10 H 0.884331750 -0.181001650 0.427064520 H11 H 1.013850790 -0.062050760 0.664865030 H12 H 1.003638010 -0.384724580 0.516415530 H13 H 0.696475890 0.078645480 0.893545710 H14 H 0.854359730 0.459394890 0.015468650 H15 H 0.740954540 0.210308530 0.997647270 H16 H 0.895052310 0.581943510 0.140607730 H17 H 1.040762980 -0.241977030 0.629555520 O1 O 0.827616710 0.255943370 0.077427050 O2 O 0.933245800 -0.341344500 0.431886770 O3 O 0.715909880 -0.013502440 0.698749820 #END data_TH1_00660 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 34.6767 _cell_length_b 11.4535 _cell_length_c 27.5682 _cell_angle_alpha 90.0 _cell_angle_beta 31.983 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.437708940 1.128842460 0.917560560 C2 C 0.198572750 0.947586760 1.287591050 C3 C 0.328929070 1.172033200 0.896102290 C4 C 0.358902430 1.139618580 1.079416250 C5 C 0.300385090 1.093090380 1.168724420 C6 C 0.336312410 1.381522060 0.836992620 C7 C 0.361905720 1.058228870 0.931332560 C8 C 0.290101310 1.180735800 0.890334760 C9 C 0.260386710 0.997403490 1.193621210 C10 C 0.368659220 1.267043940 0.872362820 C11 C 0.224891690 1.097777850 1.320518300 C12 C 0.279581830 0.948615020 1.128072480 C13 C 0.484993170 1.020862400 0.859010130 C14 C 0.405279250 1.257809300 0.878079570 C15 C 0.364639440 0.951955420 0.961850730 C16 C 0.336676230 0.993914790 1.040876700 C17 C 0.594324380 0.905897290 0.741702950 C18 C 0.376402420 1.090019680 1.016762050 C19 C 0.558599040 1.012439880 0.789308460 C20 C 0.401615040 1.154299150 0.907282850 C21 C 0.592550910 0.696694880 0.715230330 C22 C 0.326200670 1.067399270 0.925706690 C23 C 0.480286240 0.820798230 0.836500640 C24 C 0.445328540 0.924717400 0.883035580 C25 C 0.555464070 0.809488480 0.764944760 C26 C 0.704465450 0.792358660 0.623822280 C27 C 0.297188500 1.293547910 0.858773400 C28 C 0.184251450 1.005952140 1.348870240 C29 C 0.670329110 0.696395380 0.642722110 N1 N 0.371243120 1.369904030 0.843255520 N2 N 0.281357590 1.140937390 1.233383730 N3 N 0.668304240 0.894512340 0.671247630 H1 H 0.468337090 1.202996200 0.898995800 H2 H 0.399704170 1.437775330 0.826302310 H3 H 0.389423160 1.213482910 1.060896720 H4 H 0.310049430 1.209404550 1.215421580 H5 H 0.247718780 0.875028370 1.149387130 H6 H 0.435793720 1.331649220 0.859595010 H7 H 0.334053640 0.877919790 0.980390020 H8 H 0.589091890 1.086321680 0.770829690 H9 H 0.295160950 0.995877210 0.943477480 H10 H 0.451928170 0.744980270 0.852722580 H11 H 0.696002560 0.963608680 0.654732080 H12 H 0.700455920 0.616843310 0.603952870 H13 H 0.139917020 0.973822550 1.418273380 H14 H 0.270162640 1.305451630 0.853104520 H15 H 0.215076060 1.142231390 1.365048440 H16 H 0.342194160 1.465921110 0.813428260 H17 H 0.762197520 0.793791050 0.570225380 O1 O 0.255158750 1.098895300 0.910749930 O2 O 0.559631300 0.611645440 0.734448630 O3 O 0.163020830 0.864212620 1.310634250 #END data_TH1_00661 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,-z _cell_length_a 9.3701 _cell_length_b 10.5258 _cell_length_c 21.159 _cell_angle_alpha 133.0175 _cell_angle_beta 75.8926 _cell_angle_gamma 113.2633 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.321969050 0.746329650 0.274046160 C2 C 0.002122710 0.021454510 0.163077360 C3 C -0.053727990 0.974496370 0.394453890 C4 C 0.311782430 0.490186530 0.269127680 C5 C 0.230565670 0.313358980 0.241000950 C6 C -0.018490160 1.314962050 0.560977920 C7 C 0.055563330 0.736543640 0.275122100 C8 C -0.188171160 1.044738390 0.431920430 C9 C 0.088803550 0.208098860 0.193091800 C10 C 0.088584630 1.076780570 0.441583160 C11 C 0.213093990 0.069515410 0.233788850 C12 C 0.028954380 0.281774400 0.173563880 C13 C 0.338170820 0.708205270 0.189289820 C14 C 0.215312410 1.008847040 0.405409300 C15 C 0.060163390 0.554575030 0.185594080 C16 C 0.108058530 0.454335710 0.200965050 C17 C 0.468375950 0.718344670 0.079315290 C18 C 0.250311250 0.558600890 0.249024820 C19 C 0.473347910 0.765317340 0.159278280 C20 C 0.197842440 0.840647540 0.323141800 C21 C 0.320862580 0.564299700 -0.053625760 C22 C -0.067997270 0.803068930 0.310531020 C23 C 0.191337040 0.558297510 0.063162710 C24 C 0.195967810 0.604023470 0.141195440 C25 C 0.327533430 0.614659220 0.030782850 C26 C 0.601098250 0.730244470 -0.030014980 C27 C -0.158380600 1.223608400 0.519164000 C28 C 0.076346010 -0.038756700 0.187533140 C29 C 0.469608870 0.630945900 -0.079843640 N1 N 0.102276240 1.245434710 0.524158430 N2 N 0.289157470 0.240509960 0.260138040 N3 N 0.602217850 0.773634110 0.047290740 H1 H 0.431713250 0.826715380 0.311128340 H2 H 0.204212100 1.318391190 0.557763930 H3 H 0.421097080 0.570304920 0.306068080 H4 H 0.390606230 0.316071230 0.294430150 H5 H -0.080429780 0.197304080 0.136588600 H6 H 0.324647900 1.088869130 0.442321990 H7 H -0.049421200 0.474316060 0.148573960 H8 H 0.582640270 0.845396410 0.196233690 H9 H -0.179063550 0.727702860 0.275938290 H10 H 0.084787720 0.478659020 0.024260380 H11 H 0.702866110 0.847815520 0.082125440 H12 H 0.472495410 0.598857330 -0.140701290 H13 H 0.018988860 -0.173431170 0.167636300 H14 H -0.251671850 1.282268400 0.550044970 H15 H 0.269992550 0.027133470 0.252543680 H16 H 0.005808190 1.447953370 0.625796270 H17 H 0.712648930 0.780917760 -0.048419850 O1 O -0.313214290 0.957602710 0.391873990 O2 O 0.199198640 0.474038020 -0.096888610 O3 O -0.121670240 -0.072436810 0.121261380 #END data_TH1_00662 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,1/2+y,1/2-z 4 1/2-x,-y,1/2+z _cell_length_a 12.1214 _cell_length_b 18.6846 _cell_length_c 12.918 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.636598600 0.273210190 0.800307270 C2 C 0.747301480 0.465040280 1.137612430 C3 C 0.715861210 0.070770340 0.942596480 C4 C 0.580849450 0.377808450 0.921014050 C5 C 0.610789360 0.423461860 1.003258210 C6 C 0.566548490 -0.042693480 0.942189880 C7 C 0.760065570 0.192463100 0.895076460 C8 C 0.748719020 0.002500790 0.993090210 C9 C 0.714808010 0.417195210 1.050824460 C10 C 0.611837220 0.078381440 0.895453580 C11 C 0.564805490 0.520261790 1.118119880 C12 C 0.788767620 0.364634640 1.015172340 C13 C 0.731707600 0.284640870 0.724499970 C14 C 0.581555060 0.143362380 0.847784500 C15 C 0.829356870 0.260522860 0.886918190 C16 C 0.759685890 0.320028360 0.934914460 C17 C 0.818506590 0.309083760 0.561180790 C18 C 0.654971020 0.326890270 0.887817510 C19 C 0.721969810 0.300106030 0.620675260 C20 C 0.655349130 0.199397020 0.848005900 C21 C 1.025709260 0.311722550 0.545078990 C22 C 0.789481590 0.128999810 0.941561260 C23 C 0.930596820 0.286539370 0.713318160 C24 C 0.836466610 0.277755520 0.771504280 C25 C 0.923328150 0.302371410 0.607035430 C26 C 0.903705010 0.333659860 0.396853070 C27 C 0.665202290 -0.053538950 0.988856390 C28 C 0.663433480 0.517062870 1.167180360 C29 C 1.006927860 0.327924300 0.436131800 N1 N 0.539560360 0.020984480 0.896598430 N2 N 0.538168510 0.475225770 1.038526460 N3 N 0.811610170 0.324659740 0.456568430 H1 H 0.555793090 0.278526640 0.764003690 H2 H 0.465172020 0.026548710 0.862818730 H3 H 0.500368170 0.383084460 0.884833470 H4 H 0.463782060 0.479611980 1.004382140 H5 H 0.868187370 0.361174510 1.053420060 H6 H 0.501075420 0.148682560 0.811614040 H7 H 0.910036630 0.255210920 0.923172750 H8 H 0.641468870 0.305393310 0.584536640 H9 H 0.868921200 0.121426820 0.978509700 H10 H 1.012493320 0.281714040 0.746294420 H11 H 0.736522340 0.329437810 0.423918430 H12 H 1.078167830 0.335336020 0.386874390 H13 H 0.682053160 0.553446510 1.229910850 H14 H 0.684102120 -0.104541140 1.024258220 H15 H 0.501493650 0.558544470 1.138989270 H16 H 0.503488830 -0.083679330 0.938274260 H17 H 0.888128050 0.345663460 0.316132430 O1 O 0.839021520 -0.005186100 1.034630170 O2 O 1.117858010 0.306062400 0.583621740 O3 O 0.837590430 0.460405710 1.180114130 #END data_TH1_00663 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 39.4318 _cell_length_b 10.7563 _cell_length_c 15.7447 _cell_angle_alpha 90.0 _cell_angle_beta 56.7451 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.363153800 0.385363160 0.616690950 C2 C 0.295140390 0.129976400 0.418640730 C3 C 0.390539380 0.740141110 0.464912490 C4 C 0.304822500 0.256152690 0.630905110 C5 C 0.289291050 0.195065990 0.579983920 C6 C 0.365247380 0.962356100 0.573761390 C7 C 0.393342700 0.515797310 0.464209670 C8 C 0.401065560 0.859038240 0.407604590 C9 C 0.311210690 0.194095390 0.473176490 C10 C 0.368310820 0.738993690 0.571751740 C11 C 0.236314340 0.075029930 0.587195480 C12 C 0.348931490 0.255046640 0.417681700 C13 C 0.404841210 0.324863490 0.568563720 C14 C 0.358503760 0.625699390 0.625312590 C15 C 0.404264280 0.384945890 0.419214740 C16 C 0.364136720 0.314719120 0.467251910 C17 C 0.459888790 0.221832120 0.563793370 C18 C 0.341818100 0.314984220 0.574543540 C19 C 0.420723030 0.274330430 0.619905020 C20 C 0.371006390 0.515950210 0.571502600 C21 C 0.523800080 0.165873410 0.396941190 C22 C 0.402888440 0.626463370 0.412060850 C23 C 0.465416010 0.273318180 0.406628670 C24 C 0.427195680 0.324603010 0.461268240 C25 C 0.482469030 0.220970200 0.456923940 C26 C 0.514649770 0.118682460 0.560780930 C27 C 0.386522110 0.969971270 0.471141480 C28 C 0.255836260 0.070594260 0.484758100 C29 C 0.537947060 0.114849000 0.457985540 N1 N 0.356198510 0.851012130 0.623554950 N2 N 0.252174060 0.135029620 0.634393420 N3 N 0.476751010 0.170259900 0.613080990 H1 H 0.345919500 0.385542780 0.699472260 H2 H 0.340296610 0.849972530 0.700000650 H3 H 0.287665120 0.256357360 0.713360440 H4 H 0.236540710 0.135848120 0.710811110 H5 H 0.365054410 0.252612830 0.335562850 H6 H 0.341337550 0.625833060 0.707768930 H7 H 0.421470860 0.384774750 0.336558780 H8 H 0.403549430 0.274531850 0.702361890 H9 H 0.419958300 0.630506940 0.329843390 H10 H 0.483573370 0.271205740 0.324316660 H11 H 0.460540360 0.170979060 0.689553520 H12 H 0.567818230 0.073405230 0.418802490 H13 H 0.242491430 0.022374540 0.449676930 H14 H 0.393197990 1.059481150 0.433974650 H15 H 0.207103540 0.031463870 0.637536890 H16 H 0.354195970 1.043727710 0.622210530 H17 H 0.524642070 0.081258480 0.607401510 O1 O 0.420412920 0.861985790 0.314459380 O2 O 0.543973430 0.164254840 0.303724260 O3 O 0.313785880 0.128115890 0.325568690 #END data_TH1_00664 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,-y,1/2-z 3 -x,1/2+y,1/2-z 4 1/2-x,1/2-y,+z 5 -x,-y,-z 6 1/2-x,+y,1/2+z 7 +x,1/2-y,1/2+z 8 1/2+x,1/2+y,-z _cell_length_a 10.9769 _cell_length_b 34.9096 _cell_length_c 13.5654 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.590001460 0.378764060 0.277290100 C2 C 0.320763250 0.492270040 0.500865560 C3 C 0.453586760 0.275589130 0.413095650 C4 C 0.450536930 0.438598760 0.279510810 C5 C 0.386220730 0.465675990 0.336429300 C6 C 0.362983360 0.215180270 0.300477650 C7 C 0.542283930 0.338834880 0.420943280 C8 C 0.408057940 0.240875820 0.464851990 C9 C 0.388224940 0.463873580 0.440069240 C10 C 0.451324800 0.278122380 0.309560830 C11 C 0.256694480 0.521152410 0.344309620 C12 C 0.455412110 0.434619930 0.486309180 C13 C 0.718584910 0.382259970 0.319419840 C14 C 0.494752190 0.311176120 0.261256850 C15 C 0.595166540 0.374799750 0.468740840 C16 C 0.518235450 0.408167020 0.430875770 C17 C 0.936014000 0.389759900 0.316311610 C18 C 0.515473330 0.410302840 0.326852930 C19 C 0.824056940 0.387024900 0.265844060 C20 C 0.539503490 0.341009990 0.316926670 C21 C 1.057668850 0.390510190 0.473898800 C22 C 0.499864650 0.306550850 0.467962050 C23 C 0.830815060 0.382785400 0.472570990 C24 C 0.721462610 0.380108510 0.423438940 C25 C 0.940145790 0.387662050 0.419872770 C26 C 1.153705730 0.397297890 0.311486730 C27 C 0.362585370 0.210910050 0.399715340 C28 C 0.254847190 0.521038330 0.444142870 C29 C 1.164022140 0.395500910 0.410874150 N1 N 0.405725550 0.247607360 0.255764070 N2 N 0.319998570 0.494491380 0.291131150 N3 N 1.043755570 0.394555870 0.264647090 H1 H 0.587831450 0.380424910 0.197034700 H2 H 0.404195170 0.249481380 0.181689620 H3 H 0.448396600 0.440242010 0.199568640 H4 H 0.318686040 0.495725250 0.216965100 H5 H 0.455113590 0.434014540 0.566203090 H6 H 0.492608280 0.312843250 0.181317960 H7 H 0.597324850 0.373139740 0.548874810 H8 H 0.821864540 0.388675560 0.185903840 H9 H 0.500360810 0.303709600 0.547535360 H10 H 0.837072180 0.381274080 0.552225000 H11 H 1.040585730 0.396049160 0.190549370 H12 H 1.252331320 0.397758860 0.445754420 H13 H 0.203880850 0.542526120 0.484118750 H14 H 0.328143160 0.184902050 0.432886470 H15 H 0.208310620 0.542293650 0.300915390 H16 H 0.329582430 0.193237790 0.250911380 H17 H 1.231666430 0.400996240 0.263470040 O1 O 0.409230200 0.238121870 0.555056000 O2 O 1.063177770 0.388734920 0.564160240 O3 O 0.321348970 0.491175320 0.591307380 #END data_TH1_00665 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,-z _cell_length_a 13.1467 _cell_length_b 13.4615 _cell_length_c 10.5567 _cell_angle_alpha 90.0 _cell_angle_beta 77.0631 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.839883210 0.733293840 0.160349820 C2 C 0.816848890 0.954727020 -0.303639250 C3 C 0.571675400 0.854111840 0.428192840 C4 C 0.837848000 0.733892790 -0.084401410 C5 C 0.832031380 0.790314910 -0.195087590 C6 C 0.421142660 0.731171610 0.578628420 C7 C 0.732993290 0.871879600 0.267028920 C8 C 0.481251680 0.900875860 0.518522590 C9 C 0.823037370 0.894445990 -0.187566610 C10 C 0.581642250 0.750137520 0.418280110 C11 C 0.829568920 0.796711660 -0.422043110 C12 C 0.819903170 0.941680890 -0.067836340 C13 C 0.931610210 0.782272190 0.202930040 C14 C 0.667724190 0.706596060 0.332309850 C15 C 0.823277090 0.925668380 0.176832920 C16 C 0.825566220 0.886732830 0.040295440 C17 C 1.094635240 0.790488780 0.269205140 C18 C 0.834590930 0.782208650 0.031414540 C19 C 1.016259930 0.734011990 0.231024140 C20 C 0.742067140 0.767364200 0.258017640 C21 C 1.168814240 0.954957090 0.318689320 C22 C 0.648925310 0.914245730 0.350994320 C23 C 0.999213610 0.941798060 0.249181350 C24 C 0.922641170 0.886796920 0.211907540 C25 C 1.086654870 0.894619480 0.278528040 C26 C 1.258027570 0.796995860 0.335452150 C27 C 0.406886330 0.830543680 0.592833340 C28 C 0.820856540 0.896973900 -0.421432960 C29 C 1.255119890 0.897260900 0.346344710 N1 N 0.505494260 0.691151250 0.494372270 N2 N 0.835071730 0.744035970 -0.313038750 N3 N 1.180770570 0.744264250 0.298158580 H1 H 0.846839550 0.652650860 0.153441210 H2 H 0.512783840 0.616772070 0.487123760 H3 H 0.844774260 0.653564630 -0.091239480 H4 H 0.841503670 0.669519560 -0.318195580 H5 H 0.812934180 1.021931220 -0.065252620 H6 H 0.674685610 0.626273100 0.325395600 H7 H 0.816322770 1.006188780 0.183732870 H8 H 1.023161700 0.653683870 0.224141330 H9 H 0.638984320 0.994017720 0.360897760 H10 H 0.995374720 1.022050380 0.257303500 H11 H 1.186320040 0.669747870 0.291424070 H12 H 1.317457990 0.936863770 0.376096020 H13 H 0.816668630 0.936531910 -0.509293240 H14 H 0.339316190 0.859928440 0.660316740 H15 H 0.832677450 0.752553890 -0.508601370 H16 H 0.366752420 0.677785900 0.632980820 H17 H 1.321488050 0.752878970 0.355580960 O1 O 0.471146440 0.991375790 0.528540280 O2 O 1.163267120 1.045813330 0.327436250 O3 O 0.808951410 1.045581990 -0.299052220 #END data_TH1_00666 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 34.7309 _cell_length_b 23.0448 _cell_length_c 10.995 _cell_angle_alpha 90.0 _cell_angle_beta 158.7451 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.072543340 0.871904510 0.125721540 C2 C 0.478847630 0.785047220 1.490988740 C3 C -0.071476990 0.711430780 -0.414925350 C4 C 0.214950430 0.866421280 0.714551350 C5 C 0.314100620 0.844448150 1.044306540 C6 C -0.274468390 0.679629810 -0.936360700 C7 C 0.073071290 0.780325950 0.013642930 C8 C -0.116188370 0.655486830 -0.590384390 C9 C 0.374181490 0.808472160 1.143927050 C10 C -0.129827610 0.747781980 -0.508491240 C11 C 0.449752120 0.837304190 1.596916390 C12 C 0.333932330 0.794661710 0.909595060 C13 C 0.101461890 0.901577410 0.091106350 C14 C -0.086650590 0.800741650 -0.340395060 C15 C 0.182033340 0.805491920 0.303541000 C16 C 0.237175690 0.816065990 0.587643720 C17 C 0.107873880 0.978227260 -0.037795870 C18 C 0.177642580 0.852152690 0.490847860 C19 C 0.074849090 0.957309680 -0.020592050 C20 C 0.013631680 0.816431170 -0.082823140 C21 C 0.202417820 0.964351660 0.040554110 C22 C 0.030800380 0.728653270 -0.150714910 C23 C 0.193121650 0.886008700 0.170737710 C24 C 0.160952670 0.865518890 0.187677760 C25 C 0.167152350 0.942768150 0.057623040 C26 C 0.113297520 1.055574480 -0.168534480 C27 C -0.222608730 0.642708220 -0.858920940 C28 C 0.511449460 0.802522490 1.708771470 C29 C 0.170424320 1.023750550 -0.080646730 N1 N -0.230457520 0.730716530 -0.768589600 N2 N 0.353902810 0.857953150 1.275440430 N3 N 0.082425850 1.034063620 -0.149044710 H1 H 0.026643580 0.899742210 0.051176820 H2 H -0.272068740 0.756794380 -0.835124170 H3 H 0.169203760 0.894149680 0.640192510 H4 H 0.310776650 0.883699620 1.203609840 H5 H 0.382096110 0.766861440 0.994087480 H6 H -0.132341000 0.828483930 -0.414560260 H7 H 0.227860170 0.777692480 0.377966850 H8 H 0.029122510 0.985025550 -0.094846460 H9 H 0.073671090 0.699706760 -0.084749710 H10 H 0.238824730 0.859803110 0.242321550 H11 H 0.040003270 1.059360020 -0.217196280 H12 H 0.193647130 1.042001280 -0.098916720 H13 H 0.586910560 0.786883070 1.964611000 H14 H -0.259569180 0.602601510 -0.996341750 H15 H 0.472648410 0.850748880 1.755008330 H16 H -0.353549780 0.670877870 -1.134991750 H17 H 0.088809160 1.099763860 -0.259090130 O1 O -0.066557390 0.623186960 -0.512469370 O2 O 0.254128080 0.934101030 0.122519460 O3 O 0.532406420 0.753599050 1.582650010 #END data_TH1_00667 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,+y,1/2-z 4 1/2-x,1/2-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,-y,1/2+z 8 1/2+x,1/2+y,1/2-z _cell_length_a 14.6996 _cell_length_b 16.2828 _cell_length_c 24.7451 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.720321330 0.291067130 0.692985320 C2 C 0.487437250 0.312342810 0.504322140 C3 C 0.622331110 0.500239100 0.782751950 C4 C 0.608442250 0.220740860 0.626683270 C5 C 0.552540570 0.228343050 0.580650110 C6 C 0.572030500 0.486808220 0.891005770 C7 C 0.679035600 0.436452140 0.701319000 C8 C 0.589160720 0.574905590 0.811194850 C9 C 0.546157880 0.303590930 0.552915270 C10 C 0.628415100 0.424228100 0.809594720 C11 C 0.448191260 0.167241490 0.517512480 C12 C 0.596409080 0.371346060 0.571762720 C13 C 0.812064850 0.320460510 0.671376160 C14 C 0.659978980 0.353823590 0.782227260 C15 C 0.709703360 0.430832380 0.642448930 C16 C 0.651000940 0.364040770 0.616685240 C17 C 0.972805940 0.315888060 0.654319760 C18 C 0.656805450 0.288122590 0.644163500 C19 C 0.893962870 0.280215530 0.676730260 C20 C 0.684820690 0.360493230 0.728749340 C21 C 1.050733570 0.429688570 0.603073050 C22 C 0.648216940 0.505103920 0.728095440 C23 C 0.883369340 0.431119520 0.622063540 C24 C 0.806348620 0.396397070 0.643912860 C25 C 0.968049880 0.391475980 0.626872260 C26 C 1.133871380 0.310068320 0.637700710 C27 C 0.564542400 0.561684140 0.867582480 C28 C 0.439016890 0.237776570 0.489016060 C29 C 1.133995540 0.382543480 0.610838340 N1 N 0.602889120 0.419630020 0.863382290 N2 N 0.502991830 0.161777580 0.562015140 N3 N 1.056235980 0.277020820 0.658993270 H1 H 0.724768880 0.232479060 0.714171330 H2 H 0.607298930 0.365180140 0.882509890 H3 H 0.612889710 0.162394700 0.647799000 H4 H 0.507657370 0.107996230 0.581924300 H5 H 0.590013140 0.428410610 0.549522720 H6 H 0.664420290 0.295452500 0.803313680 H7 H 0.705256510 0.489333470 0.621297350 H8 H 0.898370500 0.221860830 0.697838720 H9 H 0.642739310 0.564503940 0.708584050 H10 H 0.881984650 0.489228730 0.600702850 H11 H 1.059481350 0.222940620 0.678649940 H12 H 1.196557360 0.407089350 0.594458270 H13 H 0.395115900 0.240146450 0.453975720 H14 H 0.539883510 0.613660250 0.890518330 H15 H 0.412783980 0.111239110 0.506753720 H16 H 0.554073190 0.475804230 0.932837690 H17 H 1.195042240 0.274181260 0.643867840 O1 O 0.583341050 0.641728220 0.788494220 O2 O 1.047998240 0.495562660 0.579008060 O3 O 0.480938460 0.377432280 0.479596500 #END data_TH1_00668 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,+y,1/2-z 4 1/2-x,1/2-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,-y,1/2+z 8 1/2+x,1/2+y,1/2-z _cell_length_a 25.1291 _cell_length_b 10.6459 _cell_length_c 22.4139 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.845859860 0.800273370 0.888258000 C2 C 0.757499670 0.967251800 1.113746950 C3 C 1.000346920 0.675371950 0.947618320 C4 C 0.768715500 0.795607640 0.964850120 C5 C 0.748583670 0.838305520 1.019955990 C6 C 1.039402170 0.438529560 0.917701130 C7 C 0.930015370 0.829548640 0.941898920 C8 C 1.053947730 0.638535300 0.969620470 C9 C 0.778319890 0.921580540 1.055556770 C10 C 0.969748840 0.593050280 0.912438160 C11 C 0.678593140 0.838582810 1.093133490 C12 C 0.828545920 0.961802220 1.035407580 C13 C 0.858138360 0.923793470 0.856417390 C14 C 0.918973030 0.628972660 0.891809360 C15 C 0.901614570 0.954162390 0.953224340 C16 C 0.848258970 0.920223150 0.981637770 C17 C 0.857272940 1.074282520 0.776613460 C18 C 0.817988860 0.836612370 0.946315230 C19 C 0.842554680 0.955930170 0.799528600 C20 C 0.899698890 0.745986630 0.906600870 C21 C 0.903187270 1.283527410 0.787583520 C22 C 0.979566130 0.794329880 0.961991200 C23 C 0.902757460 1.122929900 0.869251480 C24 C 0.888431070 1.007454700 0.891689070 C25 C 0.887431510 1.158467600 0.811271570 C26 C 0.855917330 1.223597640 0.696111990 C27 C 1.070840130 0.513141690 0.951662960 C28 C 0.705129910 0.918625540 1.129480400 C29 C 0.884862540 1.308855850 0.727073620 N1 N 0.990304010 0.476042510 0.898367930 N2 N 0.699174410 0.798862320 1.039907970 N3 N 0.842252510 1.109508160 0.719568190 H1 H 0.822488660 0.735759180 0.861025780 H2 H 0.968342020 0.417290080 0.873189270 H3 H 0.745449780 0.731343350 0.937711880 H4 H 0.677967140 0.739270030 1.014363990 H5 H 0.850449710 1.025901860 1.063850740 H6 H 0.895679310 0.564742560 0.864682990 H7 H 0.924952080 1.018571060 0.980417860 H8 H 0.819278390 0.891643890 0.772413500 H9 H 1.004107150 0.855517710 0.989145540 H10 H 0.925958110 1.189842230 0.894792780 H11 H 0.820674600 1.049123170 0.694847560 H12 H 0.895044170 1.398333930 0.707276190 H13 H 0.687779620 0.948322450 1.171326510 H14 H 1.109498720 0.480754470 0.966267190 H15 H 0.639656550 0.801490960 1.104063050 H16 H 1.051271490 0.345117200 0.903921970 H17 H 0.841954590 1.240738880 0.651121910 O1 O 1.081230940 0.708959040 1.000356480 O2 O 0.929487600 1.358225850 0.817095290 O3 O 0.782825890 1.039838390 1.145438150 #END data_TH1_00669 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,+y,1/2-z 4 1/2-x,1/2-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,-y,1/2+z 8 1/2+x,1/2+y,1/2-z _cell_length_a 24.4183 _cell_length_b 10.9326 _cell_length_c 23.3768 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.184983220 0.809288140 0.095122710 C2 C 0.266582010 0.951103740 -0.128223340 C3 C 0.022304280 0.691516860 0.048815430 C4 C 0.260574530 0.795300520 0.017681960 C5 C 0.279030790 0.831873410 -0.036851110 C6 C -0.018540390 0.465234150 0.083453110 C7 C 0.096231450 0.838295330 0.047919120 C8 C -0.034146960 0.656877960 0.031296490 C9 C 0.247537950 0.911893440 -0.070652500 C10 C 0.054671350 0.612349860 0.082151520 C11 C 0.347477990 0.823308250 -0.110713470 C12 C 0.197248330 0.955059180 -0.049279040 C13 C 0.174990420 0.932371160 0.124245730 C14 C 0.108146450 0.646147280 0.098525830 C15 C 0.125999220 0.957262220 0.033490130 C16 C 0.179169060 0.919457920 0.003934280 C17 C 0.181021540 1.084434300 0.198106810 C18 C 0.211194280 0.839063790 0.037445680 C19 C 0.193991200 0.966889530 0.177306960 C20 C 0.128303570 0.757944510 0.081403740 C21 C 0.135209000 1.289608260 0.186702380 C22 C 0.044046860 0.805157440 0.031979710 C23 C 0.130329240 1.127510330 0.111151840 C24 C 0.142944840 1.012819180 0.090783410 C25 C 0.149147610 1.165428830 0.165215740 C26 C 0.187578830 1.235379660 0.272627720 C27 C -0.051782120 0.537030490 0.051454860 C28 C 0.319208070 0.899964900 -0.145351170 C29 C 0.157136680 1.317619170 0.243190060 N1 N 0.033163780 0.500573440 0.098653410 N2 N 0.328497530 0.789521340 -0.058003860 N3 N 0.199478810 1.121998320 0.251298130 H1 H 0.209708000 0.747253520 0.120957600 H2 H 0.056395070 0.444071070 0.122506140 H3 H 0.285188710 0.733507790 0.043428610 H4 H 0.350963110 0.732266910 -0.033746510 H5 H 0.173970160 1.016528270 -0.076346300 H6 H 0.132789160 0.584385530 0.124259030 H7 H 0.101309950 1.019195200 0.007692160 H8 H 0.218614940 0.905073240 0.203031260 H9 H 0.018093810 0.864021700 0.006337730 H10 H 0.105881550 1.191989960 0.086886530 H11 H 0.222279020 1.063894770 0.274760250 H12 H 0.148420380 1.406614120 0.261230030 H13 H 0.335318170 0.924977820 -0.186830630 H14 H -0.092488970 0.506475980 0.040124730 H15 H 0.386633130 0.784428460 -0.122697470 H16 H -0.030924330 0.375945120 0.098815390 H17 H 0.204214480 1.254543630 0.314636360 O1 O -0.063004350 0.724614550 0.002226210 O2 O 0.107458140 1.361540400 0.158679950 O3 O 0.239709630 1.020775410 -0.158350170 #END data_TH1_00670 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,1/2+y,1/2-z 4 1/2-x,-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,1/2-y,1/2+z 8 1/2+x,+y,1/2-z _cell_length_a 18.932 _cell_length_b 13.8109 _cell_length_c 20.7921 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.772663500 0.425370330 0.173435020 C2 C 1.009429380 0.669710250 0.102849140 C3 C 0.883109920 0.158692380 0.212860630 C4 C 0.841738430 0.585748440 0.187977330 C5 C 0.899952370 0.643059520 0.169539090 C6 C 0.861603850 0.056916540 0.326965900 C7 C 0.856269460 0.296390740 0.145541190 C8 C 0.922976960 0.067248600 0.223242500 C9 C 0.947851790 0.609910010 0.122684060 C10 C 0.835463760 0.193593700 0.259366820 C11 C 0.966843520 0.790178730 0.180449530 C12 C 0.936886580 0.518576500 0.094390750 C13 C 0.737224110 0.405607900 0.108746790 C14 C 0.797932400 0.280386370 0.249011000 C15 C 0.860432170 0.362428540 0.086721930 C16 C 0.880100840 0.462540460 0.112328710 C17 C 0.642349430 0.396492980 0.032328600 C18 C 0.832391120 0.496690190 0.159437990 C19 C 0.666728150 0.418240440 0.094757340 C20 C 0.808575570 0.330635030 0.192633000 C21 C 0.664153880 0.339212930 -0.081053650 C22 C 0.892852420 0.211663780 0.155729900 C23 C 0.760992780 0.350223200 0.000702350 C24 C 0.784879940 0.371406980 0.061608270 C25 C 0.689251330 0.362385570 -0.015056080 C26 C 0.546554020 0.387908780 -0.043418340 C27 C 0.908154790 0.019387860 0.284240850 C28 C 1.014826460 0.762610870 0.135736080 C29 C 0.588836940 0.354878140 -0.091165350 N1 N 0.825988500 0.141308430 0.315543140 N2 N 0.910889050 0.732961370 0.197309370 N3 N 0.571776100 0.408381370 0.016682650 H1 H 0.735873180 0.451753590 0.209786960 H2 H 0.791869420 0.166414750 0.348753580 H3 H 0.805081110 0.611999380 0.224186100 H4 H 0.876551800 0.756534170 0.230827840 H5 H 0.974709600 0.495133830 0.058480400 H6 H 0.761281170 0.306694010 0.285206790 H7 H 0.897170240 0.336082260 0.050428760 H8 H 0.630095270 0.444515310 0.130978960 H9 H 0.929898450 0.182860660 0.120884230 H10 H 0.795744060 0.323838780 -0.036843670 H11 H 0.538309610 0.432794070 0.050662910 H12 H 0.567290800 0.339323800 -0.138220390 H13 H 1.058536670 0.809514220 0.123440760 H14 H 0.935517530 -0.047535420 0.294680980 H15 H 0.969976860 0.858913790 0.205375870 H16 H 0.849911260 0.022399390 0.372517570 H17 H 0.490489910 0.399988740 -0.050025330 O1 O 0.964766190 0.035635700 0.183286250 O2 O 0.704211320 0.309368020 -0.123029200 O3 O 1.051793760 0.642074970 0.062101750 #END data_TH1_00671 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,1/2+y,1/2-z 4 1/2-x,-y,1/2+z _cell_length_a 19.4973 _cell_length_b 13.2977 _cell_length_c 10.3852 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.604245550 0.360375590 0.574092180 C2 C 0.599203820 0.180237580 1.082579780 C3 C 0.421783660 0.227086820 0.412632990 C4 C 0.609414150 0.381757030 0.821780520 C5 C 0.607963520 0.335180280 0.943720750 C6 C 0.321448720 0.344095580 0.293827210 C7 C 0.530546070 0.216314860 0.523123020 C8 C 0.360201970 0.176081740 0.359057100 C9 C 0.600794770 0.230196380 0.954511430 C10 C 0.429645460 0.332082870 0.403948320 C11 C 0.612319490 0.349158830 1.174454730 C12 C 0.595069410 0.172127780 0.841740910 C13 C 0.662103780 0.303150430 0.507236780 C14 C 0.488259020 0.379654230 0.455073130 C15 C 0.590939380 0.166193550 0.591412430 C16 C 0.596472150 0.217457570 0.722646650 C17 C 0.766041590 0.281563160 0.386296900 C18 C 0.603701190 0.322957040 0.713159600 C19 C 0.716812040 0.345329860 0.443082350 C20 C 0.537810360 0.321814910 0.513752130 C21 C 0.811073210 0.108374360 0.335427670 C22 C 0.473305360 0.170013370 0.473164700 C23 C 0.703008120 0.135519480 0.461131520 C24 C 0.654908310 0.197639250 0.516607550 C25 C 0.759482770 0.176372500 0.394925920 C26 C 0.870237090 0.261680900 0.265009150 C27 C 0.310739660 0.243538490 0.298959190 C28 C 0.605559010 0.248670980 1.191552200 C29 C 0.866970310 0.160007180 0.269765270 N1 N 0.378855670 0.388051170 0.344327950 N2 N 0.613570360 0.392132660 1.054869030 N3 N 0.821668900 0.321551150 0.321071360 H1 H 0.609820270 0.441776400 0.566832170 H2 H 0.384587480 0.463168070 0.338219820 H3 H 0.614964030 0.462836280 0.814505880 H4 H 0.618691640 0.467239390 1.046921440 H5 H 0.589605560 0.091509240 0.853310430 H6 H 0.493833690 0.460733490 0.447864200 H7 H 0.585367550 0.084916710 0.598662450 H8 H 0.722347230 0.426414200 0.435861150 H9 H 0.465723910 0.089356020 0.478287500 H10 H 0.699428350 0.054261570 0.466052510 H11 H 0.826259420 0.396839020 0.315014650 H12 H 0.906200710 0.114691300 0.224439070 H13 H 0.604742910 0.216938080 1.287430500 H14 H 0.264782980 0.211017420 0.258122230 H15 H 0.617114320 0.401167080 1.254222320 H16 H 0.285293480 0.395389020 0.249583640 H17 H 0.911362070 0.301367420 0.216686440 O1 O 0.352394210 0.084633080 0.365699460 O2 O 0.806253040 0.016474250 0.341858570 O3 O 0.592968910 0.088817460 1.094004210 #END data_TH1_00672 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 +x,-y,1/2+z 3 1/2+x,1/2+y,+z 4 1/2+x,1/2-y,1/2+z _cell_length_a 11.2177 _cell_length_b 25.1075 _cell_length_c 11.3501 _cell_angle_alpha 90.0 _cell_angle_beta 73.4808 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.426784500 0.770215730 0.395647130 C2 C 0.623950800 0.976159420 0.203716810 C3 C 0.762233130 0.695787820 0.429114820 C4 C 0.413736130 0.873124710 0.408973850 C5 C 0.464401990 0.922431610 0.359645890 C6 C 0.771075200 0.646630090 0.646678610 C7 C 0.645540090 0.744060900 0.314743100 C8 C 0.881001910 0.670915060 0.434111170 C9 C 0.569704240 0.924399200 0.256547980 C10 C 0.656185850 0.694708650 0.531544590 C11 C 0.458237360 1.018154210 0.366287660 C12 C 0.623956000 0.876397570 0.203165550 C13 C 0.405319890 0.742876620 0.283171290 C14 C 0.544040430 0.718415410 0.525768690 C15 C 0.621475700 0.772763970 0.205041420 C16 C 0.574635930 0.828237570 0.251188400 C17 C 0.292431980 0.695196580 0.165907880 C18 C 0.468856140 0.826821340 0.354746340 C19 C 0.296900650 0.718747690 0.277348630 C20 C 0.539722890 0.742693580 0.418266870 C21 C 0.393460900 0.671580980 -0.055947370 C22 C 0.754914850 0.720900030 0.320546740 C23 C 0.506529860 0.721241450 0.070880000 C24 C 0.511063570 0.744245470 0.179571820 C25 C 0.397070030 0.696282890 0.062062770 C26 C 0.177653220 0.647417040 0.050190270 C27 C 0.876340940 0.646263890 0.551593420 C28 C 0.559256420 1.022835990 0.267396520 C29 C 0.274871220 0.647067710 -0.052983240 N1 N 0.663672090 0.669967980 0.638262200 N2 N 0.411231580 0.969735600 0.412000850 N3 N 0.184844370 0.670601500 0.156960060 H1 H 0.345174200 0.769147670 0.475551740 H2 H 0.587678070 0.669242170 0.711441480 H3 H 0.332449380 0.872042920 0.488566150 H4 H 0.335894230 0.968233680 0.485769000 H5 H 0.704938580 0.879265680 0.123901590 H6 H 0.462726940 0.717361410 0.605336800 H7 H 0.702968610 0.773830680 0.125263720 H8 H 0.215629890 0.717687670 0.356959020 H9 H 0.838174880 0.721048640 0.243322640 H10 H 0.585462830 0.721399230 -0.010693340 H11 H 0.110084430 0.669870540 0.231379520 H12 H 0.266276490 0.628389800 -0.136047440 H13 H 0.594227010 1.061720360 0.233412810 H14 H 0.959860820 0.627470420 0.561122270 H15 H 0.408955750 1.052367100 0.414767260 H16 H 0.765836410 0.628524680 0.734631360 H17 H 0.088849030 0.629413760 0.054144670 O1 O 0.974486360 0.671448880 0.345807350 O2 O 0.483714480 0.672096490 -0.147500430 O3 O 0.715743590 0.978710580 0.113897660 #END data_TH1_00673 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 12.4351 _cell_length_b 13.4914 _cell_length_c 17.849 _cell_angle_alpha 90.0 _cell_angle_beta 47.9841 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.529490720 0.314525670 0.222214410 C2 C 0.355831030 0.114843900 0.029861200 C3 C 0.891967800 0.483329440 -0.030059130 C4 C 0.327491140 0.268097220 0.222119450 C5 C 0.289483430 0.218644310 0.173089090 C6 C 0.915949110 0.686253140 -0.014606920 C7 C 0.759021510 0.330507180 0.047220450 C8 C 1.019874790 0.536825680 -0.120076520 C9 C 0.394631680 0.167273230 0.082244080 C10 C 0.784888250 0.533475230 0.061220030 C11 C 0.107727090 0.172676900 0.167867810 C12 C 0.538598900 0.165889630 0.040834450 C13 C 0.601684800 0.231631800 0.233303430 C14 C 0.664061020 0.481997920 0.146110540 C15 C 0.725888000 0.220117050 0.054374020 C16 C 0.575893280 0.214117130 0.088580840 C17 C 0.648001840 0.127181360 0.317972700 C18 C 0.469245320 0.265425960 0.179775360 C19 C 0.571057310 0.205954570 0.320551940 C20 C 0.652268880 0.381751810 0.138436250 C21 C 0.836381400 -0.007733220 0.224049430 C22 C 0.876879830 0.380870220 -0.035555060 C23 C 0.783392210 0.103436200 0.139764820 C24 C 0.708407750 0.180302910 0.142139220 C25 C 0.754541050 0.075459750 0.227687740 C26 C 0.692649710 0.023441000 0.404256490 C27 C 1.022682060 0.642513960 -0.104541000 C28 C 0.203480080 0.121963900 0.080410280 C29 C 0.796342710 -0.029289350 0.320002260 N1 N 0.800029550 0.634307560 0.066398970 N2 N 0.147899350 0.219895960 0.213647570 N3 N 0.619853680 0.099490030 0.404376830 H1 H 0.447162790 0.354105150 0.292569970 H2 H 0.723282670 0.670039040 0.131787480 H3 H 0.245521020 0.307532660 0.292198410 H4 H 0.072842050 0.256703800 0.278652660 H5 H 0.616975500 0.125702260 -0.029177670 H6 H 0.582029130 0.521391320 0.216205520 H7 H 0.808093160 0.180604000 -0.015879400 H8 H 0.489052610 0.245398240 0.390617360 H9 H 0.961167870 0.344428230 -0.106894070 H10 H 0.866045650 0.062159540 0.071479680 H11 H 0.543577710 0.136601490 0.468894660 H12 H 0.852026220 -0.089048440 0.322332600 H13 H 0.168345780 0.085377480 0.046037540 H14 H 1.113014610 0.685639220 -0.167229750 H15 H -0.005859380 0.178770640 0.206520230 H16 H 0.916172980 0.764656180 -0.001642830 H17 H 0.661444960 0.008510740 0.476205600 O1 O 1.114371950 0.494436270 -0.200340990 O2 O 0.929704760 -0.053720970 0.146067800 O3 O 0.445942220 0.069673730 -0.049417400 #END data_TH1_00674 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 22.4461 _cell_length_b 11.132 _cell_length_c 12.4869 _cell_angle_alpha 90.0 _cell_angle_beta 130.4448 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.315551560 0.719513040 0.582485850 C2 C 0.016800210 0.896580620 0.388252590 C3 C 0.240191460 0.389959350 0.344923800 C4 C 0.214928840 0.892919930 0.478287190 C5 C 0.141892530 0.932680700 0.431994600 C6 C 0.283402740 0.332658200 0.186194900 C7 C 0.244972530 0.527659540 0.499843810 C8 C 0.212094000 0.274793780 0.265648460 C9 C 0.093932550 0.855649540 0.436770280 C10 C 0.287581580 0.468798530 0.340500110 C11 C 0.045690110 1.089443190 0.335368920 C12 C 0.119860640 0.738100070 0.488465750 C13 C 0.355345020 0.676221070 0.731427540 C14 C 0.313901130 0.577764140 0.416108500 C15 C 0.228004700 0.575362780 0.592395350 C16 C 0.191125010 0.699137540 0.533686680 C17 C 0.457572090 0.658763720 0.981725850 C18 C 0.238723850 0.777406760 0.528336300 C19 C 0.429394450 0.706830390 0.851767000 C20 C 0.292538310 0.606026300 0.494507370 C21 C 0.439920650 0.529424750 1.125068800 C22 C 0.219341540 0.421343530 0.425986150 C23 C 0.335408970 0.551072550 0.863827640 C24 C 0.307812150 0.597894750 0.736893780 C25 C 0.410835080 0.580669000 0.988627380 C26 C 0.560731690 0.642550530 1.232284030 C27 C 0.237738570 0.252918300 0.185951230 C28 C -0.003205750 1.019983820 0.337145350 C29 C 0.518822120 0.567023190 1.246219890 N1 N 0.308002110 0.437671600 0.260630580 N2 N 0.116212980 1.048303110 0.381036850 N3 N 0.531778260 0.687719040 1.104713650 H1 H 0.352249060 0.779938700 0.578325590 H2 H 0.341916660 0.494216580 0.257617960 H3 H 0.251499350 0.953078030 0.474157250 H4 H 0.150622630 1.103265520 0.377707070 H5 H 0.081577030 0.681013670 0.490762720 H6 H 0.350455430 0.637980600 0.411995490 H7 H 0.191359590 0.515025810 0.596538430 H8 H 0.465934920 0.767015020 0.847585220 H9 H 0.182803830 0.358724060 0.427213190 H10 H 0.300889880 0.490718200 0.872678870 H11 H 0.565119720 0.743613960 1.099529370 H12 H 0.543366030 0.532792280 1.348621310 H13 H -0.058629750 1.055139250 0.300285640 H14 H 0.219226900 0.170594750 0.125963420 H15 H 0.031838640 1.181310070 0.297807020 H16 H 0.303031400 0.317959860 0.127646380 H17 H 0.619422680 0.671477120 1.321055020 O1 O 0.170716500 0.204873320 0.268130340 O2 O 0.400076440 0.461155360 1.133270230 O3 O -0.025871310 0.830765770 0.391532020 #END data_TH1_00675 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 17.5837 _cell_length_b 13.2438 _cell_length_c 18.7848 _cell_angle_alpha 90.0 _cell_angle_beta 129.1214 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.677544220 0.412546590 0.309348330 C2 C 0.352938360 0.591879000 -0.036514810 C3 C 0.630507780 0.544845460 0.488616980 C4 C 0.526360260 0.390416170 0.138132760 C5 C 0.448297510 0.436810690 0.055278460 C6 C 0.624837180 0.426612260 0.607965320 C7 C 0.648962100 0.556529880 0.371901410 C8 C 0.614014250 0.595538060 0.548486040 C9 C 0.434986030 0.542108110 0.050479200 C10 C 0.643057190 0.439537320 0.491714450 C11 C 0.307049290 0.422153350 -0.104051450 C12 C 0.500751580 0.600675710 0.129645300 C13 C 0.765876240 0.470829630 0.333056890 C14 C 0.658666480 0.392266920 0.434640010 C15 C 0.654541820 0.607315670 0.302292470 C16 C 0.576979950 0.555524360 0.210570980 C17 C 0.925659360 0.493992290 0.376328490 C18 C 0.589525300 0.449706180 0.214457090 C19 C 0.850669820 0.429264980 0.356243630 C20 C 0.661463020 0.450711150 0.375694800 C21 C 0.992767500 0.668519780 0.393814800 C22 C 0.633738950 0.602536900 0.427660410 C23 C 0.826696920 0.639717860 0.348857400 C24 C 0.753430930 0.576660280 0.329237510 C25 C 0.914196570 0.599510260 0.372775420 C26 C 1.085881210 0.515446900 0.419742530 C27 C 0.612248570 0.527442730 0.608380040 C28 C 0.290139820 0.522922730 -0.113309840 C29 C 1.079535580 0.617481010 0.417594510 N1 N 0.639837550 0.382960840 0.551769560 N2 N 0.383446800 0.379367250 -0.022735510 N3 N 1.011852720 0.454641080 0.399896400 H1 H 0.687183810 0.330899660 0.312306940 H2 H 0.648836440 0.307621520 0.553873100 H3 H 0.535986690 0.309091840 0.141110350 H4 H 0.393107100 0.304036790 -0.019143570 H5 H 0.488501350 0.681525920 0.123700340 H6 H 0.668271700 0.310942700 0.437563300 H7 H 0.644911710 0.688838210 0.299339760 H8 H 0.860250860 0.347935260 0.359190260 H9 H 0.623824620 0.683421620 0.426923370 H10 H 0.820139230 0.721249950 0.346742200 H11 H 1.019898130 0.379117480 0.402397200 H12 H 1.139379500 0.663540430 0.433658140 H13 H 0.229058040 0.554496200 -0.178572360 H14 H 0.600515810 0.559710730 0.653650180 H15 H 0.261209880 0.369756200 -0.160316810 H16 H 0.623757770 0.374844960 0.651963040 H17 H 1.149739050 0.476190640 0.437249130 O1 O 0.602886600 0.687250720 0.546781900 O2 O 0.984184020 0.760719000 0.391123260 O3 O 0.340079680 0.683566340 -0.042082910 #END data_TH1_00676 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,1/2+y,1/2-z 4 1/2-x,-y,1/2+z _cell_length_a 19.2193 _cell_length_b 24.497 _cell_length_c 6.9173 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.118697660 0.843779430 0.736327770 C2 C 0.338782570 0.963988680 0.351925340 C3 C 0.136680940 0.689267160 0.441370330 C4 C 0.229175780 0.903955180 0.759695260 C5 C 0.281856010 0.932728660 0.660990990 C6 C 0.146007790 0.591330490 0.644906070 C7 C 0.126234400 0.787522230 0.443794710 C8 C 0.142753580 0.637521390 0.330254860 C9 C 0.283489050 0.933781130 0.457598170 C10 C 0.135619940 0.689163190 0.644825550 C11 C 0.384617770 0.988667960 0.671283640 C12 C 0.231736950 0.905668880 0.353678180 C13 C 0.052891220 0.868552730 0.648892170 C14 C 0.129832640 0.738476130 0.748712750 C15 C 0.120552200 0.845083540 0.360313530 C16 C 0.180283020 0.877562690 0.449769360 C17 C -0.060158530 0.910295690 0.646982690 C18 C 0.179240830 0.876836180 0.654064410 C19 C -0.003181630 0.888717610 0.750177310 C20 C 0.125225390 0.786846060 0.648092200 C21 C -0.119634750 0.933911490 0.333151650 C22 C 0.131882800 0.739352190 0.342640430 C23 C -0.001792270 0.890353530 0.344117000 C24 C 0.053861710 0.869274970 0.444593340 C25 C -0.059850020 0.911259090 0.443536860 C26 C -0.173390170 0.952075460 0.648430500 C27 C 0.147327990 0.588577890 0.449376680 C28 C 0.389182090 0.991311740 0.476112460 C29 C -0.176394610 0.954218460 0.452949710 N1 N 0.140353030 0.639810870 0.741586810 N2 N 0.332864270 0.960421310 0.762869170 N3 N -0.117368400 0.930892470 0.744430480 H1 H 0.117922280 0.843230760 0.893951370 H2 H 0.139582640 0.639832170 0.887166960 H3 H 0.228385450 0.903396770 0.916698720 H4 H 0.331597110 0.959610670 0.908394150 H5 H 0.234451090 0.907265500 0.197250670 H6 H 0.129058380 0.737949420 0.905718340 H7 H 0.121329960 0.845627890 0.202928270 H8 H -0.003939450 0.888161660 0.907182110 H9 H 0.132843610 0.738047940 0.186019910 H10 H -0.003156700 0.891681680 0.187522280 H11 H -0.117478420 0.930161590 0.890003110 H12 H -0.221456980 0.971222750 0.381222670 H13 H 0.430759130 1.013996790 0.407934850 H14 H 0.151852270 0.549588240 0.377104760 H15 H 0.421562600 1.008702830 0.765887120 H16 H 0.149345220 0.555418960 0.735794710 H17 H -0.215039840 0.966959120 0.739814530 O1 O 0.143787770 0.636759850 0.152843770 O2 O -0.120364210 0.935101270 0.155758640 O3 O 0.341116190 0.965380350 0.174657560 #END data_TH1_00677 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,+z 3 1/4-x,1/4+y,1/4+z 4 1/4+x,1/4-y,1/4+z 5 +x,1/2+y,1/2+z 6 -x,1/2-y,1/2+z 7 1/4-x,3/4+y,3/4+z 8 1/4+x,3/4-y,3/4+z 9 1/2+x,+y,1/2+z 10 1/2-x,-y,1/2+z 11 3/4-x,1/4+y,3/4+z 12 3/4+x,1/4-y,3/4+z 13 1/2+x,1/2+y,+z 14 1/2-x,1/2-y,+z 15 3/4-x,3/4+y,1/4+z 16 3/4+x,3/4-y,1/4+z _cell_length_a 18.0849 _cell_length_b 50.242 _cell_length_c 13.5023 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.749720300 0.489992200 0.719888080 C2 C 0.748843540 0.386945800 0.913437800 C3 C 0.932794780 0.526814800 0.872110360 C4 C 0.749432560 0.438574350 0.706226930 C5 C 0.749223960 0.413900750 0.755984000 C6 C 1.047522910 0.551281310 0.768577450 C7 C 0.817003320 0.502862780 0.870144030 C8 C 0.994138130 0.539115830 0.929407610 C9 C 0.749069670 0.412847760 0.860150970 C10 C 0.932237920 0.527424880 0.767897260 C11 C 0.748995360 0.366069530 0.749139150 C12 C 0.749133820 0.436799600 0.914177990 C13 C 0.682362240 0.503723380 0.765170570 C14 C 0.873778830 0.515699790 0.714320550 C15 C 0.749446260 0.488589860 0.912480410 C16 C 0.749340410 0.460899170 0.865740760 C17 C 0.567532490 0.527718740 0.766999720 C18 C 0.749488430 0.461676940 0.761102540 C19 C 0.625992000 0.515899070 0.713711260 C20 C 0.817115290 0.503616180 0.765503750 C21 C 0.505324730 0.539503720 0.928201550 C22 C 0.874104570 0.514318010 0.922312480 C23 C 0.625071760 0.514514550 0.921697620 C24 C 0.682175670 0.502969330 0.869811530 C25 C 0.566677010 0.527107160 0.871208720 C26 C 0.452551300 0.551765210 0.767110610 C27 C 1.051418030 0.551391320 0.868751870 C28 C 0.748838170 0.363663020 0.849049550 C29 C 0.448378140 0.551878700 0.867264620 N1 N 0.990072700 0.539736580 0.718698100 N2 N 0.749178110 0.390296810 0.703014460 N3 N 0.509994500 0.540127780 0.717514630 H1 H 0.749838650 0.490579980 0.639154170 H2 H 0.989560850 0.540150110 0.644128880 H3 H 0.749552810 0.439168760 0.625810950 H4 H 0.749293010 0.391097240 0.628485860 H5 H 0.749019280 0.435312700 0.994269570 H6 H 0.873873460 0.516280370 0.633903040 H7 H 0.749334130 0.488002830 0.993092220 H8 H 0.626129180 0.516482570 0.633294220 H9 H 0.876162710 0.514186860 1.002546320 H10 H 0.622791610 0.514385200 1.001920660 H11 H 0.510719810 0.540542050 0.642948590 H12 H 0.402210270 0.561255830 0.904344790 H13 H 0.748698710 0.344208230 0.883338790 H14 H 1.097606520 0.560690040 0.906058470 H15 H 0.748984180 0.349005010 0.700111450 H16 H 1.089539150 0.560298450 0.722287230 H17 H 0.410783400 0.560854850 0.720614460 O1 O 0.995639130 0.538785840 1.020286560 O2 O 0.503585710 0.539187650 1.019073460 O3 O 0.748730640 0.385610120 1.004211160 #END data_TH1_00678 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,1/2+z 3 1/2-x,1/2+y,1/2+z 4 1/2+x,1/2-y,+z _cell_length_a 17.8782 _cell_length_b 15.0006 _cell_length_c 13.0682 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.000021540 0.826791550 0.669623950 C2 C 0.000023470 0.538380540 0.374081920 C3 C -0.185169220 0.981673900 0.554855780 C4 C 0.000028040 0.657246320 0.632189560 C5 C 0.000022290 0.588982430 0.558017620 C6 C -0.300932020 1.036976060 0.682873180 C7 C -0.068177470 0.903501610 0.532649800 C8 C -0.247230840 1.034913420 0.510083070 C9 C 0.000023780 0.609798140 0.452997190 C10 C -0.184453880 0.959413100 0.659480030 C11 C -0.000019540 0.432627350 0.517342070 C12 C 0.000023580 0.699860410 0.422859870 C13 C 0.068175300 0.881624710 0.637842900 C14 C -0.125311750 0.908907670 0.701120560 C15 C 0.000016170 0.867039080 0.475994490 C16 C 0.000026080 0.766573860 0.495144270 C17 C 0.184472320 0.959475630 0.659473960 C18 C 0.000029990 0.744758120 0.600361740 C19 C 0.125342740 0.908949040 0.701115560 C20 C -0.068137240 0.881606410 0.637844950 C21 C 0.247239600 1.034977200 0.510072070 C22 C -0.125945660 0.952803890 0.492142430 C23 C 0.125969210 0.952832800 0.492136180 C24 C 0.068210550 0.903517810 0.532646150 C25 C 0.185185660 0.981728020 0.554847680 C26 C 0.300925290 1.037092100 0.682870330 C27 C -0.305014220 1.060633860 0.583006270 C28 C -0.000017080 0.448073740 0.415225970 C29 C 0.305004720 1.060741330 0.583000830 N1 N -0.242814630 0.987915890 0.721005650 N2 N 0.000004530 0.500291760 0.587445000 N3 N 0.242819590 0.988011890 0.721003970 H1 H 0.000020290 0.809919690 0.750792550 H2 H -0.242188200 0.971912600 0.795845850 H3 H 0.000024450 0.640469910 0.713047440 H4 H -0.000000830 0.485550950 0.662630970 H5 H 0.000016580 0.713673690 0.341439400 H6 H -0.125289510 0.892086030 0.781966140 H7 H 0.000011320 0.883884970 0.394948520 H8 H 0.125321960 0.892137100 0.781963690 H9 H -0.128142640 0.971040960 0.411933630 H10 H 0.128160710 0.971065120 0.411925750 H11 H 0.242194520 0.972014100 0.795845790 H12 H 0.351709160 1.099618660 0.555151770 H13 H -0.000039880 0.393099110 0.361676880 H14 H -0.351735010 1.099482220 0.555155600 H15 H -0.000039330 0.366012340 0.549330120 H16 H -0.343314920 1.055465940 0.738171230 H17 H 0.343296200 1.055612510 0.738171690 O1 O -0.248880580 1.054981500 0.419049550 O2 O 0.248867450 1.055082680 0.419048810 O3 O 0.000000490 0.555167030 0.282149640 #END data_TH1_00679 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 16.7531 _cell_length_b 17.8322 _cell_length_c 21.7917 _cell_angle_alpha 90.0 _cell_angle_beta 122.0295 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.199147370 0.337920950 0.772630680 C2 C 0.004549070 0.617573000 0.644583330 C3 C 0.150079950 0.319015510 0.947368000 C4 C 0.077513570 0.412528180 0.658903650 C5 C 0.031672780 0.481497380 0.629787710 C6 C 0.078522430 0.187834840 0.969809660 C7 C 0.200454560 0.387553820 0.878119540 C8 C 0.134945090 0.316444210 1.008685510 C9 C 0.052432520 0.544548640 0.674673850 C10 C 0.128938210 0.256840150 0.901422710 C11 C -0.080214700 0.554341380 0.526651710 C12 C 0.119705050 0.537870790 0.749196820 C13 C 0.302683940 0.360694080 0.811185160 C14 C 0.143583030 0.259898700 0.843447460 C15 C 0.238778170 0.453617840 0.856759990 C16 C 0.164512640 0.470600910 0.777709210 C17 C 0.463867470 0.354209080 0.844052160 C18 C 0.143018140 0.407715860 0.732033560 C19 C 0.371138670 0.326053670 0.804468400 C20 C 0.178936260 0.324716460 0.832386280 C21 C 0.583835100 0.446955220 0.931778080 C22 C 0.186119380 0.384465880 0.934679310 C23 C 0.414810080 0.450958010 0.895495310 C24 C 0.324269310 0.423553030 0.856905590 C25 C 0.486300020 0.416765380 0.889769500 C26 C 0.624927800 0.346671390 0.876225010 C27 C 0.097373870 0.245576010 1.015960940 C28 C -0.063523570 0.617061370 0.566782340 C29 C 0.651181650 0.406571180 0.921100500 N1 N 0.093477300 0.192508120 0.914043010 N2 N -0.034578190 0.488234120 0.556473260 N3 N 0.534369470 0.320671050 0.838531810 H1 H 0.182530920 0.289420500 0.737364380 H2 H 0.078400210 0.148086350 0.881101040 H3 H 0.060981120 0.364203690 0.623795340 H4 H -0.049326580 0.443045900 0.524457550 H5 H 0.134097130 0.587436010 0.782293340 H6 H 0.127041710 0.211602450 0.808305470 H7 H 0.255363630 0.502043560 0.891973590 H8 H 0.354565230 0.277741500 0.769339470 H9 H 0.201684910 0.431351640 0.971017730 H10 H 0.434355780 0.499004650 0.931147700 H11 H 0.518160290 0.275916260 0.805788180 H12 H 0.723404610 0.425792570 0.950187460 H13 H -0.100785360 0.668525830 0.541592960 H14 H 0.084771420 0.240146060 1.059567430 H15 H -0.130506480 0.552887580 0.468797950 H16 H 0.050594700 0.134772510 0.974360020 H17 H 0.673955280 0.315969870 0.867606100 O1 O 0.152917640 0.370065880 1.049334750 O2 O 0.604809520 0.501424300 0.971941740 O3 O 0.021653180 0.673182850 0.682827360 #END data_TH1_00680 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,-y,1/2-z 3 -x,1/2+y,1/2-z 4 1/2-x,1/2-y,+z 5 -x,-y,-z 6 1/2-x,+y,1/2+z 7 +x,1/2-y,1/2+z 8 1/2+x,1/2+y,-z _cell_length_a 10.0215 _cell_length_b 26.5801 _cell_length_c 21.2273 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.978684460 0.332711510 0.979449670 C2 C 0.972193040 0.206930420 0.756228590 C3 C 0.559470820 0.331514810 1.025569240 C4 C 1.072895090 0.256315300 0.918156090 C5 C 1.068316160 0.226617820 0.863158990 C6 C 0.470732090 0.308294110 1.146581190 C7 C 0.742140590 0.342920770 0.952725910 C8 C 0.413490440 0.331834360 1.038118280 C9 C 0.977923410 0.237973890 0.814444050 C10 C 0.651485970 0.319794120 1.073464590 C11 C 1.150713950 0.156256920 0.803494000 C12 C 0.891909890 0.279458380 0.821337680 C13 C 0.999840910 0.385324050 0.952261100 C14 C 0.789697270 0.319612470 1.061036500 C15 C 0.810679400 0.354495420 0.890099250 C16 C 0.896235080 0.308483770 0.874982660 C17 C 1.101724510 0.466590030 0.940887110 C18 C 0.987490570 0.296671700 0.923548510 C19 C 1.095596850 0.419347520 0.970960470 C20 C 0.833481110 0.331087420 1.001247530 C21 C 1.016955800 0.528575330 0.860418720 C22 C 0.607280660 0.343081640 0.964942930 C23 C 0.914726580 0.443312450 0.874410190 C24 C 0.908592840 0.397186500 0.903711010 C25 C 1.011457680 0.478875290 0.892475170 C26 C 1.205235460 0.547779670 0.930304580 C27 C 0.377030710 0.319224690 1.102683430 C28 C 1.066246830 0.165120190 0.754935990 C29 C 1.121499930 0.561953300 0.883470110 N1 N 0.604137380 0.308425020 1.133080290 N2 N 1.152817360 0.185762510 0.856248060 N3 N 1.196801510 0.501665210 0.958569200 H1 H 1.049107350 0.323578280 1.016906160 H2 H 0.670154910 0.300050390 1.167279970 H3 H 1.143023490 0.247230120 0.955477680 H4 H 1.217410500 0.177704220 0.891165580 H5 H 0.823480840 0.287202470 0.782995720 H6 H 0.859880650 0.310517230 1.098331280 H7 H 0.740355790 0.363612210 0.852701430 H8 H 1.165722650 0.410239520 1.008274420 H9 H 0.533889650 0.351943680 0.929107780 H10 H 0.846694100 0.453918200 0.836995830 H11 H 1.261288770 0.492795180 0.993220850 H12 H 1.130703170 0.598708580 0.862047000 H13 H 1.066983830 0.141085380 0.713824440 H14 H 0.272224680 0.318800120 1.114828770 H15 H 1.221283280 0.125390020 0.803377290 H16 H 0.445559840 0.298841840 1.194773990 H17 H 1.283488840 0.572058250 0.948046650 O1 O 0.331674870 0.341941560 0.996987270 O2 O 0.939121310 0.540003260 0.818124310 O3 O 0.894061010 0.216209220 0.713237250 #END data_TH1_00681 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,-z _cell_length_a 11.5458 _cell_length_b 11.4146 _cell_length_c 17.1838 _cell_angle_alpha 90.0 _cell_angle_beta 135.9302 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.949221770 0.356949900 0.784038230 C2 C 1.286943010 0.529234580 0.671582360 C3 C 1.183808990 0.018553940 0.919074300 C4 C 1.116033670 0.521594740 0.796176010 C5 C 1.196962400 0.560406930 0.767143760 C6 C 1.322692010 -0.055541970 1.126405350 C7 C 1.039299380 0.167181570 0.775490680 C8 C 1.262647880 -0.099217450 0.960439750 C9 C 1.201980000 0.489237710 0.702718900 C10 C 1.178867460 0.091550240 0.982661720 C11 C 1.352319360 0.709351680 0.774864320 C12 C 1.125001130 0.378527050 0.667548930 C13 C 0.775815820 0.327001800 0.669660640 C14 C 1.103761880 0.203057960 0.942607630 C15 C 0.956745360 0.223721090 0.664895470 C16 C 1.045963620 0.340500030 0.695809180 C17 C 0.476924520 0.328038390 0.521158710 C18 C 1.041822520 0.412838050 0.760538800 C19 C 0.626851640 0.363732640 0.629054660 C20 C 1.035168480 0.239617820 0.840177840 C21 C 0.321855660 0.217766940 0.341891260 C22 C 1.112649420 0.058373440 0.814715390 C23 C 0.633353180 0.219869100 0.499587580 C24 C 0.779805450 0.254615460 0.604878590 C25 C 0.479156290 0.255966270 0.455784670 C26 C 0.177544500 0.330247330 0.373521720 C27 C 1.331629420 -0.129985570 1.069483560 C28 C 1.361666740 0.645298310 0.713170900 C29 C 0.170962890 0.261045020 0.306390810 N1 N 1.249004340 0.052126130 1.085332340 N2 N 1.272861450 0.669303370 0.801656490 N3 N 0.324990900 0.363414390 0.477835980 H1 H 0.946074840 0.412796880 0.833986770 H2 H 1.245325530 0.104501150 1.130690220 H3 H 1.112874460 0.577193280 0.845930140 H4 H 1.269126800 0.720078490 0.847752700 H5 H 1.131074760 0.325841710 0.618072930 H6 H 1.100598560 0.258715890 0.992331370 H7 H 0.959899610 0.167955090 0.615030110 H8 H 0.623760530 0.419353800 0.678831770 H9 H 1.118482060 0.000097280 0.767796790 H10 H 0.630841500 0.164411200 0.447179460 H11 H 0.323687560 0.414981810 0.524759170 H12 H 0.052329850 0.236303230 0.224267020 H13 H 1.425436710 0.679417550 0.693363210 H14 H 1.390766290 -0.214601930 1.104229540 H15 H 1.407039130 0.795734300 0.806469940 H16 H 1.373217560 -0.076864940 1.207500590 H17 H 0.066795760 0.363237850 0.348594870 O1 O 1.268250170 -0.164140710 0.906258750 O2 O 0.321185030 0.154909920 0.283608820 O3 O 1.292719800 0.468460080 0.615501530 #END data_TH1_00682 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,-z _cell_length_a 19.3332 _cell_length_b 12.5444 _cell_length_c 11.6077 _cell_angle_alpha 90.0 _cell_angle_beta 101.0001 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.060081240 0.921373130 0.285295870 C2 C -0.096602260 0.538333680 0.123054670 C3 C 0.126883810 1.015075440 -0.033958440 C4 C -0.054586410 0.810548800 0.265912440 C5 C -0.090975310 0.716350680 0.225150500 C6 C 0.105981700 1.221793050 -0.121804010 C7 C 0.114383170 0.885637660 0.114757620 C8 C 0.151267190 1.041807580 -0.144477790 C9 C -0.058752090 0.637991880 0.166425930 C10 C 0.093938330 1.091970390 0.025540740 C11 C -0.195719750 0.609016010 0.203779150 C12 C 0.010440300 0.654892850 0.148841010 C13 C 0.127472310 0.877172900 0.360551420 C14 C 0.071035480 1.065742590 0.130287070 C15 C 0.120821770 0.777781130 0.176996150 C16 C 0.046035260 0.746783220 0.188559750 C17 C 0.218707220 0.858033820 0.531394230 C18 C 0.013068350 0.824835480 0.247410280 C19 C 0.155804860 0.906800990 0.473971700 C20 C 0.081375580 0.963610960 0.173646190 C21 C 0.318480690 0.728251450 0.533514400 C22 C 0.136705220 0.911381290 0.012537360 C23 C 0.221892030 0.751633530 0.357949600 C24 C 0.160504170 0.799149430 0.301765460 C25 C 0.252130030 0.780227210 0.473852940 C26 C 0.309535500 0.840167060 0.703437010 C27 C 0.137997380 1.151678800 -0.183279800 C28 C -0.167804650 0.530578230 0.146721730 C29 C 0.344304710 0.764870780 0.653150780 N1 N 0.084343400 1.193948930 -0.020430980 N2 N -0.159078480 0.699507950 0.242303110 N3 N 0.248591060 0.886019360 0.645450250 H1 H 0.034617680 0.981568340 0.330689840 H2 H 0.060758750 1.248843660 0.022288210 H3 H -0.079931280 0.870529520 0.311129150 H4 H -0.182033960 0.755684780 0.284337760 H5 H 0.033762330 0.593058940 0.103321930 H6 H 0.045669160 1.125675430 0.175532720 H7 H 0.146244450 0.717680490 0.131662400 H8 H 0.130430470 0.966767800 0.519159730 H9 H 0.162239980 0.854024810 -0.035347570 H10 H 0.248907290 0.691490430 0.316081130 H11 H 0.224586950 0.941711660 0.686454270 H12 H 0.392418910 0.730098140 0.701326720 H13 H -0.198139210 0.459917300 0.117317240 H14 H 0.154506810 1.176138430 -0.263205600 H15 H -0.248510070 0.604663020 0.222164260 H16 H 0.095681200 1.303724260 -0.149251960 H17 H 0.327909040 0.868367280 0.792201810 O1 O 0.180084000 0.975880210 -0.197662720 O2 O 0.348430530 0.660271660 0.484828960 O3 O -0.069426100 0.469083570 0.071627820 #END data_TH1_00683 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,1/2+z 3 1/2-x,+y,1/2+z 4 1/2+x,-y,+z _cell_length_a 12.5089 _cell_length_b 11.2593 _cell_length_c 22.0783 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.934452220 0.033340230 0.740817990 C2 C 0.788902370 -0.151834060 0.509990670 C3 C 0.636414190 0.168855220 0.810724220 C4 C 0.925414660 -0.140927460 0.664422400 C5 C 0.888587890 -0.182734130 0.607954080 C6 C 0.565183900 0.110627130 0.926612610 C7 C 0.770138100 0.151003330 0.732331700 C8 C 0.532897510 0.218811840 0.831878820 C9 C 0.828162810 -0.108730780 0.569642600 C10 C 0.697580800 0.093771910 0.848099690 C11 C 0.876741460 -0.340515710 0.534841470 C12 C 0.804885430 0.007848270 0.588459820 C13 C 0.994687730 0.145790510 0.722535550 C14 C 0.795635640 0.046918050 0.827575280 C15 C 0.822902900 0.171897410 0.670847350 C16 C 0.840758110 0.048801200 0.643558410 C17 C 1.141170700 0.283448150 0.718771690 C18 C 0.901370910 -0.026427800 0.681599190 C19 C 1.097017430 0.175786350 0.739706930 C20 C 0.830787640 0.075713610 0.770321880 C21 C 1.127439260 0.473012870 0.658532630 C22 C 0.674456370 0.196655310 0.752440870 C23 C 0.977353840 0.326157810 0.664125690 C24 C 0.934128170 0.221117410 0.684517480 C25 C 1.081721380 0.359257120 0.680891450 C26 C 1.288848760 0.420072870 0.715638060 C27 C 0.502541060 0.183280940 0.892982560 C28 C 0.818327080 -0.273993630 0.495889680 C29 C 1.236018630 0.496912740 0.679142350 N1 N 0.659935170 0.066568880 0.905433610 N2 N 0.911348300 -0.297426550 0.589320550 N3 N 1.243855180 0.316260770 0.735200920 H1 H 0.981209010 -0.024744430 0.770150510 H2 H 0.703832670 0.012828720 0.932100720 H3 H 0.971987470 -0.198755980 0.693654370 H4 H 0.954591110 -0.350225900 0.616807180 H5 H 0.758193240 0.062581640 0.557936290 H6 H 0.842235780 -0.010942550 0.856776830 H7 H 0.776209440 0.229890630 0.641561110 H8 H 1.143566620 0.117913380 0.768928120 H9 H 0.625498850 0.254697520 0.724780650 H10 H 0.933672470 0.386450810 0.634924430 H11 H 1.286248400 0.261882880 0.762309460 H12 H 1.273797270 0.578361270 0.664434170 H13 H 0.792119010 -0.310638470 0.453110880 H14 H 0.427986130 0.216683320 0.911018830 H15 H 0.899378410 -0.431407910 0.525148940 H16 H 0.543960930 0.083271340 0.972085440 H17 H 1.369533670 0.436307680 0.731408010 O1 O 0.478391860 0.284406330 0.799966420 O2 O 1.076877700 0.540329290 0.625488790 O3 O 0.736079860 -0.088692980 0.475953530 #END data_TH1_00684 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,-z _cell_length_a 14.0354 _cell_length_b 18.0668 _cell_length_c 9.8177 _cell_angle_alpha 115.3917 _cell_angle_beta 53.3174 _cell_angle_gamma 76.9331 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.564019060 0.737697710 0.901018050 C2 C 0.882559290 0.276587720 0.290232180 C3 C 0.074706720 0.882227100 1.441433750 C4 C 0.774683680 0.546991860 0.683236000 C5 C 0.849345260 0.435365620 0.534311350 C6 C -0.143714340 1.049058500 1.942493460 C7 C 0.342375680 0.754648960 1.022624960 C8 C -0.092065690 0.928268820 1.617406270 C9 C 0.804666120 0.394149050 0.447417080 C10 C 0.122218260 0.921547690 1.524472480 C11 C 1.042494310 0.255883110 0.327221660 C12 C 0.684178410 0.465957710 0.511241820 C13 C 0.588200280 0.752098180 0.743452720 C14 C 0.280675210 0.877295350 1.355956950 C15 C 0.479237880 0.663566850 0.742802850 C16 C 0.611173190 0.574929980 0.656582020 C17 C 0.662608810 0.805767750 0.536632780 C18 C 0.657174480 0.615266380 0.742610500 C19 C 0.647826660 0.798630920 0.684800430 C20 C 0.388528090 0.794881770 1.108449180 C21 C 0.632243000 0.773067740 0.293384150 C22 C 0.187666540 0.797941350 1.187366030 C23 C 0.556680170 0.718868060 0.512820070 C24 C 0.542160830 0.711838650 0.657422540 C25 C 0.617200690 0.765989000 0.449757390 C26 C 0.737849050 0.860195980 0.330977680 C27 C -0.197130240 1.014989430 1.874876300 C28 C 1.005189950 0.211038180 0.237667820 C29 C 0.696400360 0.823554220 0.241493810 N1 N 0.010788670 1.004497010 1.774611070 N2 N 0.967928620 0.364508240 0.471246560 N3 N 0.722112730 0.852107990 0.474294010 H1 H 0.599554170 0.768773840 0.967350220 H2 H 0.045044800 1.032508760 1.833619380 H3 H 0.810039810 0.577980450 0.749353110 H4 H 0.999702090 0.394177910 0.533637680 H5 H 0.652504090 0.431693540 0.441442220 H6 H 0.316124970 0.908223610 1.421944390 H7 H 0.443748120 0.632539090 0.676586720 H8 H 0.683201440 0.829583850 0.750915950 H9 H 0.147327840 0.769479170 1.129356160 H10 H 0.522776330 0.689022270 0.443052140 H11 H 0.754528700 0.880519100 0.536661000 H12 H 0.710263110 0.831137910 0.128598730 H13 H 1.066351710 0.124794220 0.124193360 H14 H -0.320097330 1.051877800 2.012120260 H15 H 1.133249150 0.208492950 0.290118270 H16 H -0.219985390 1.113360160 2.132822610 H17 H 0.785702620 0.897918260 0.294391300 O1 O -0.135805390 0.895073740 1.548643020 O2 O 0.593258770 0.738886790 0.215894380 O3 O 0.845250100 0.239088060 0.212717380 #END data_TH1_00685 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 +z,+x,+y 3 +y,+z,+x 4 -x,-y,-z 5 -z,-x,-y 6 -y,-z,-x _cell_length_a 36.3869 _cell_length_b 36.3869 _cell_length_c 36.3869 _cell_angle_alpha 119.6029 _cell_angle_beta 119.6029 _cell_angle_gamma 119.6029 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.054318700 0.616803650 0.474459050 C2 C -0.243720010 0.180514850 0.032457200 C3 C -0.254998620 0.300024990 0.267605790 C4 C 0.121314940 0.614789220 0.468209230 C5 C 0.043273770 0.503644190 0.355742560 C6 C -0.060701100 0.491551100 0.525470660 C7 C -0.243375900 0.315459920 0.214722920 C8 C -0.370923880 0.181548480 0.186043460 C9 C -0.159733310 0.299251410 0.152571260 C10 C -0.051621760 0.504413440 0.470330350 C11 C 0.094127880 0.490288270 0.338547340 C12 C -0.284208640 0.206936380 0.062824930 C13 C -0.051439250 0.550434540 0.371059400 C14 C 0.056846280 0.615309330 0.546061220 C15 C -0.321442850 0.239208370 0.099169760 C16 C -0.208300310 0.315177470 0.172360730 C17 C -0.084725580 0.585099190 0.341634570 C18 C -0.004156080 0.520339590 0.376270640 C19 C 0.034354270 0.670127310 0.458621940 C20 C -0.039212020 0.520620130 0.418608370 C21 C -0.415282180 0.289693920 0.013555080 C22 C -0.349005960 0.207461770 0.141071030 C23 C -0.371603230 0.262558210 0.053194560 C24 C -0.255611090 0.345288700 0.167145450 C25 C -0.288227380 0.381022930 0.138411140 C26 C -0.114704380 0.623187450 0.315527320 C27 C -0.256423050 0.294748100 0.332248740 C28 C -0.099490150 0.293467130 0.142786890 C29 C -0.311155210 0.428168840 0.119457470 N1 N 0.040486960 0.595095070 0.594491800 N2 N 0.165409100 0.594080910 0.443661490 N3 N -0.003088670 0.701311690 0.425090340 H1 H 0.211836740 0.775089190 0.631779920 H2 H 0.186019670 0.741355970 0.739495260 H3 H 0.278205930 0.772456000 0.624917160 H4 H 0.310618600 0.740343680 0.589056470 H5 H -0.439764970 0.049403100 -0.093818020 H6 H 0.213748680 0.772976870 0.702754140 H7 H -0.478722030 0.081160770 -0.057911160 H8 H 0.191257460 0.827786350 0.615331020 H9 H -0.505696740 0.049940530 -0.014208070 H10 H -0.528686200 0.105996090 -0.103616230 H11 H 0.142554660 0.847299540 0.570531170 H12 H -0.395440000 0.370834330 0.036819900 H13 H -0.151349480 0.215498990 0.063725070 H14 H -0.332320000 0.216980490 0.282200580 H15 H 0.203429170 0.576668060 0.422976310 H16 H 0.026795600 0.578110830 0.636217830 H17 H -0.034817060 0.728285500 0.396711770 O1 O -0.548340450 0.003205550 0.009749780 O2 O -0.593003490 0.112072360 -0.163876510 O3 O -0.420295100 0.002163620 -0.144848830 #END data_TH1_00686 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 6.9148 _cell_length_b 16.7371 _cell_length_c 30.6181 _cell_angle_alpha 90.0 _cell_angle_beta 57.6218 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.129836470 0.906104680 0.167038240 C2 C -0.017275930 1.168070180 0.064067010 C3 C 0.024622370 0.706691360 0.092784840 C4 C 0.270374020 1.039156760 0.116178860 C5 C 0.228533900 1.101806550 0.091503550 C6 C 0.341254370 0.582504380 0.048736930 C7 C -0.090200720 0.832454690 0.138567780 C8 C -0.022746910 0.639831190 0.067832630 C9 C 0.028698530 1.102320570 0.089972320 C10 C 0.224477100 0.707713250 0.094303430 C11 C 0.347958860 1.225427300 0.044135890 C12 C -0.129277250 1.039333670 0.113441840 C13 C -0.088559860 0.906904920 0.220911540 C14 C 0.267634410 0.771413480 0.118074320 C15 C -0.240830940 0.905644780 0.164741650 C16 C -0.088720860 0.978136310 0.137540470 C17 C -0.316065950 0.908409960 0.313753990 C18 C 0.112631520 0.978345760 0.138804540 C19 C -0.099619510 0.907771070 0.267172230 C20 C 0.111156400 0.832746990 0.139829290 C21 C -0.747215580 0.908839750 0.361955530 C22 C -0.132043540 0.770231220 0.115352400 C23 C -0.501131010 0.907284170 0.265196350 C24 C -0.290027700 0.906655500 0.219694220 C25 C -0.518006910 0.908172080 0.313082620 C26 C -0.540579540 0.909904560 0.406747770 C27 C 0.152583940 0.577870430 0.045950480 C28 C 0.159385090 1.229526760 0.041284600 C29 C -0.741200440 0.909718390 0.408813180 N1 N 0.378340250 0.645101110 0.072060360 N2 N 0.383712120 1.163863000 0.068362970 N3 N -0.333206860 0.909276010 0.360937400 H1 H 0.285224040 0.906295780 0.167998800 H2 H 0.521228260 0.645954300 0.073192250 H3 H 0.425133240 1.039322680 0.117143120 H4 H 0.526590740 1.163371380 0.069502580 H5 H -0.281412000 1.041473170 0.111588840 H6 H 0.422389420 0.771629290 0.119040210 H7 H -0.395974250 0.905451020 0.163778770 H8 H 0.055191210 0.907955820 0.268115480 H9 H -0.284245940 0.767671490 0.113540610 H10 H -0.659759340 0.907116140 0.265993320 H11 H -0.188489370 0.909443860 0.361326600 H12 H -0.902530840 0.910222770 0.445670840 H13 H 0.136015990 1.279019930 0.021840830 H14 H 0.128148740 0.527561600 0.027231500 H15 H 0.480986740 1.270514630 0.027452620 H16 H 0.473320700 0.537061130 0.032708490 H17 H -0.532704260 0.910554710 0.441138880 O1 O -0.195971900 0.637858270 0.066099000 O2 O -0.925269760 0.908620610 0.362182740 O3 O -0.190453910 1.169584370 0.062304140 #END data_TH1_00687 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 34.6215 _cell_length_b 10.8366 _cell_length_c 15.8859 _cell_angle_alpha 90.0 _cell_angle_beta 115.3055 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.400588890 0.856273080 0.208304150 C2 C 0.240717070 0.585758080 0.056790940 C3 C 0.457379620 0.705743770 0.486322320 C4 C 0.346290940 0.719773910 0.077319310 C5 C 0.307223880 0.655040220 0.042759190 C6 C 0.540414860 0.612738830 0.563795180 C7 C 0.398962860 0.800313350 0.356344670 C8 C 0.474915580 0.655281380 0.582555170 C9 C 0.281973890 0.653692210 0.092546290 C10 C 0.481948640 0.706885620 0.435006850 C11 C 0.255371590 0.528078990 -0.076114150 C12 C 0.296251590 0.717940670 0.177505220 C13 C 0.386762640 0.985404280 0.222736960 C14 C 0.464997660 0.754981120 0.343809420 C15 C 0.354515300 0.855213320 0.301673860 C16 C 0.334373100 0.781166380 0.211344690 C17 C 0.381234820 1.206205530 0.210829270 C18 C 0.359423010 0.781785550 0.160653250 C19 C 0.396570490 1.094226220 0.191498870 C20 C 0.423976010 0.800916930 0.305571230 C21 C 0.339923260 1.324502180 0.282074830 C22 C 0.415560700 0.753339630 0.445347370 C23 C 0.346785870 1.094280630 0.292260670 C24 C 0.361727870 0.984900990 0.273463270 C25 C 0.356272980 1.206990320 0.261269940 C26 C 0.376118420 1.427329240 0.198086900 C27 C 0.518507800 0.608900340 0.616868230 C28 C 0.229592620 0.523084920 -0.031733300 C29 C 0.351980030 1.434529000 0.246192930 N1 N 0.523092180 0.659978880 0.475513980 N2 N 0.293095460 0.591704470 -0.040817790 N3 N 0.390523380 1.317267820 0.180428480 H1 H 0.419903610 0.856712380 0.169165880 H2 H 0.540615290 0.660889750 0.438670160 H3 H 0.365540270 0.720232080 0.038358210 H4 H 0.311214890 0.592787880 -0.076322890 H5 H 0.276082900 0.715097570 0.214155410 H6 H 0.484224770 0.755437450 0.304798430 H7 H 0.335231290 0.854766060 0.340756300 H8 H 0.415812590 1.094632190 0.152521360 H9 H 0.397475040 0.751133370 0.486673960 H10 H 0.327500340 1.098009480 0.330916450 H11 H 0.408390060 1.316489520 0.144349430 H12 H 0.341070880 1.523017470 0.259043640 H13 H 0.199936260 0.471950190 -0.061455800 H14 H 0.533098680 0.570932630 0.686478590 H15 H 0.247639770 0.482132320 -0.141924110 H16 H 0.572819850 0.578729740 0.588090780 H17 H 0.385391810 1.508042660 0.170894110 O1 O 0.453997480 0.653434820 0.628416590 O2 O 0.318122830 1.327121680 0.325972400 O3 O 0.218253170 0.583442120 0.099182030 #END data_TH1_00688 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 +x,-y,1/2+z 3 1/2+x,1/2+y,+z 4 1/2+x,1/2-y,1/2+z _cell_length_a 10.4965 _cell_length_b 47.0412 _cell_length_c 11.6819 _cell_angle_alpha 90.0 _cell_angle_beta 144.162 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.350125710 0.594355570 0.850658520 C2 C 0.362049150 0.594714020 1.355747810 C3 C 0.784499730 0.524148280 1.102120770 C4 C 0.138499360 0.594385880 0.888229670 C5 C 0.148091010 0.594474020 1.015809180 C6 C 0.669083370 0.479988850 0.870976960 C7 C 0.693529930 0.568630120 1.127376210 C8 C 0.942330940 0.500628840 1.198665290 C9 C 0.349902490 0.594617880 1.219769090 C10 C 0.581000040 0.524277180 0.898618760 C11 C -0.037200470 0.594492040 1.062166480 C12 C 0.542556250 0.594669970 1.294991480 C13 C 0.488192170 0.620306940 0.921153650 C14 C 0.432607120 0.546691600 0.808613630 C15 C 0.725206680 0.594617980 1.227076900 C16 C 0.533508010 0.594582920 1.170695800 C17 C 0.576919280 0.664486570 0.893979670 C18 C 0.329778010 0.594440710 0.966162400 C19 C 0.429834230 0.641952160 0.805463240 C20 C 0.489707960 0.568501740 0.922869030 C21 C 0.936834000 0.688550990 1.192449030 C22 C 0.838161700 0.546736170 1.214968990 C23 C 0.835356510 0.642475730 1.211802550 C24 C 0.692012470 0.620464020 1.125662490 C25 C 0.780392490 0.664900640 1.097465800 C26 C 0.662437260 0.708723060 0.863398230 C27 C 0.867228830 0.478574190 1.065746830 C28 C 0.151348750 0.594631690 1.259534290 C29 C 0.860480450 0.710410230 1.058068160 N1 N 0.528645020 0.502018720 0.787946670 N2 N -0.041226000 0.594416240 0.942210110 N3 N 0.523285130 0.686582670 0.781830740 H1 H 0.192893060 0.594244240 0.692865620 H2 H 0.382948000 0.502154510 0.642359620 H3 H -0.018081910 0.594274080 0.731046990 H4 H -0.185447520 0.594311630 0.796223740 H5 H 0.695292080 0.594778110 1.452656570 H6 H 0.275972840 0.546589640 0.651445050 H7 H 0.882201110 0.594726830 1.384631410 H8 H 0.273211830 0.641833840 0.648292230 H9 H 0.996067320 0.546010970 1.371234460 H10 H 0.993207300 0.643418360 1.368014680 H11 H 0.377608560 0.686242850 0.636257540 H12 H 0.966916500 0.728202510 1.118185350 H13 H 0.149154840 0.594687490 1.350511950 H14 H 0.974682270 0.460860470 1.127042160 H15 H -0.195251700 0.594432960 0.988077450 H16 H 0.610491840 0.463809750 0.769964750 H17 H 0.602926610 0.724754430 0.761314540 O1 O 1.120527600 0.500126350 1.375884040 O2 O 1.115036910 0.689294120 1.369614250 O3 O 0.536410730 0.594830550 1.534004670 #END data_TH1_00689 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 6.9218 _cell_length_b 20.9928 _cell_length_c 24.267 _cell_angle_alpha 90.0 _cell_angle_beta 107.6987 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.628858180 0.602739890 0.672968790 C2 C 0.961318090 0.825865300 0.593650220 C3 C 1.091477330 0.570828660 0.835703570 C4 C 0.579800730 0.718039460 0.633161120 C5 C 0.666065590 0.771344020 0.614180430 C6 C 0.993890800 0.554795380 0.938143420 C7 C 0.982591170 0.589139020 0.732557110 C8 C 1.258747300 0.559995560 0.890222340 C9 C 0.868710790 0.769946590 0.613577850 C10 C 0.887969420 0.573000740 0.835444990 C11 C 0.631901270 0.878404340 0.577196170 C12 C 0.984494990 0.714521060 0.632216790 C13 C 0.668020990 0.549919950 0.634391290 C14 C 0.730565860 0.583293390 0.783490900 C15 C 1.003768990 0.598942890 0.672281770 C16 C 0.900555970 0.662451730 0.650758480 C17 C 0.587999770 0.461242230 0.568845440 C18 C 0.696867550 0.664478960 0.651143300 C19 C 0.526762440 0.507363680 0.602358520 C20 C 0.778858800 0.591209870 0.732896800 C21 C 0.856690470 0.410219480 0.532895290 C22 C 1.136020170 0.579085710 0.783305870 C23 C 0.931185430 0.502782620 0.601259790 C24 C 0.871693430 0.547827810 0.633996520 C25 C 0.790343710 0.458643250 0.568069550 C26 C 0.504524500 0.372465240 0.503222820 C27 C 1.192560760 0.552174960 0.941385850 C28 C 0.825656120 0.880182050 0.575537130 C29 C 0.696555910 0.367379210 0.500564990 N1 N 0.844603730 0.564860950 0.887077560 N2 N 0.552509450 0.825960120 0.595825760 N3 N 0.449738190 0.417738490 0.536143900 H1 H 0.471699930 0.604332820 0.673259250 H2 H 0.698881840 0.566432060 0.886791860 H3 H 0.423267150 0.719606800 0.633459070 H4 H 0.407546380 0.826856160 0.596296400 H5 H 1.140015540 0.714961370 0.631235450 H6 H 0.574002370 0.584883940 0.783759440 H7 H 1.160694470 0.597354540 0.671996040 H8 H 0.370235940 0.508960610 0.602660460 H9 H 1.294180150 0.577153390 0.784957480 H10 H 1.085776200 0.499524680 0.599738820 H11 H 0.305034930 0.419684780 0.536763930 H12 H 0.735173520 0.331037790 0.474115780 H13 H 0.884050620 0.922395320 0.560574230 H14 H 1.307137960 0.544143720 0.982446030 H15 H 0.528883440 0.918277470 0.563909700 H16 H 0.941839580 0.549094130 0.975677420 H17 H 0.383563580 0.341078450 0.479514470 O1 O 1.437133940 0.557959350 0.891346120 O2 O 1.032418910 0.407165070 0.531659320 O3 O 1.137744890 0.825588430 0.592819260 #END data_TH1_00690 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 24.3842 _cell_length_b 14.7946 _cell_length_c 13.4423 _cell_angle_alpha 90.0 _cell_angle_beta 46.9196 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.249513130 0.586652170 0.541625290 C2 C 0.002823430 0.736573740 1.075487770 C3 C 0.254385370 0.316600550 0.656443520 C4 C 0.122740090 0.672339790 0.702597210 C5 C 0.063783300 0.707894040 0.833693000 C6 C 0.254351890 0.165014320 0.533326400 C7 C 0.252759810 0.479041400 0.676316700 C8 C 0.256132190 0.225544280 0.701062840 C9 C 0.064677380 0.699347270 0.936861820 C10 C 0.252752670 0.326631720 0.554366260 C11 C -0.053974250 0.786975840 0.989067240 C12 C 0.125325510 0.654732930 0.907451400 C13 C 0.318130560 0.631295790 0.503891540 C14 C 0.251115610 0.413307850 0.512835390 C15 C 0.252499840 0.569948600 0.730533310 C16 C 0.182914560 0.619986590 0.779562290 C17 C 0.434085420 0.713990960 0.365454900 C18 C 0.181331300 0.629036900 0.676871600 C19 C 0.374315130 0.676486610 0.384487710 C20 C 0.251134330 0.488170090 0.573688200 C21 C 0.499157040 0.744730570 0.447882890 C22 C 0.254359590 0.394390850 0.716717740 C23 C 0.378169340 0.658899360 0.587734930 C24 C 0.319791420 0.622247420 0.606484640 C25 C 0.436413860 0.705464240 0.466808920 C26 C 0.550184790 0.796935700 0.225123200 C27 C 0.255970200 0.150661820 0.630811610 C28 C -0.056547170 0.781069960 1.092746780 C29 C 0.555807190 0.791157660 0.318438920 N1 N 0.252779730 0.249952860 0.495240080 N2 N 0.004016390 0.751814590 0.862946140 N3 N 0.491486890 0.759844370 0.246550840 H1 H 0.248259200 0.593650700 0.462437880 H2 H 0.251611010 0.257288780 0.422218950 H3 H 0.121511970 0.679293600 0.623692490 H4 H 0.003490200 0.757847890 0.788974610 H5 H 0.124345030 0.649263790 0.989072130 H6 H 0.249866070 0.420311650 0.433962980 H7 H 0.253748530 0.562954490 0.809604560 H8 H 0.373051740 0.683440360 0.305627650 H9 H 0.255642260 0.384382320 0.794996000 H10 H 0.381604860 0.653501350 0.663771630 H11 H 0.489707370 0.765863380 0.174164730 H12 H 0.602951470 0.821207780 0.298475000 H13 H -0.103207880 0.809572440 1.191396190 H14 H 0.257184730 0.082625430 0.658699510 H15 H -0.097544890 0.819779770 0.999956150 H16 H 0.254205700 0.110245330 0.480031810 H17 H 0.591708600 0.831146980 0.128413180 O1 O 0.257549950 0.215386970 0.789915620 O2 O 0.502213640 0.737995960 0.535019950 O3 O 0.002563500 0.729786110 1.166818810 #END data_TH1_00691 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,+y,1/2-z 4 1/2-x,1/2-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,-y,1/2+z 8 1/2+x,1/2+y,1/2-z _cell_length_a 14.8519 _cell_length_b 13.3875 _cell_length_c 35.6079 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.588220710 0.734361600 0.625256900 C2 C 0.728088140 0.970837280 0.748622110 C3 C 0.700233630 0.897344420 0.531772450 C4 C 0.673276130 0.742582380 0.688677520 C5 C 0.706299850 0.802604270 0.718157080 C6 C 0.795432190 0.800758600 0.474912300 C7 C 0.617538330 0.888476910 0.590086020 C8 C 0.736964390 0.958237910 0.500385480 C9 C 0.693572110 0.906779890 0.717691300 C10 C 0.712938420 0.793206240 0.532960030 C11 C 0.784659830 0.816097290 0.777042920 C12 C 0.647345640 0.950412830 0.687343560 C13 C 0.488834730 0.763677280 0.624421210 C14 C 0.677797930 0.736199300 0.562856490 C15 C 0.563816360 0.926739990 0.623724600 C16 C 0.615070970 0.891949390 0.658546340 C17 C 0.328780230 0.738338410 0.623576110 C18 C 0.628303510 0.787420520 0.659359610 C19 C 0.416795140 0.698921880 0.624423000 C20 C 0.630772840 0.783951070 0.590938250 C21 C 0.222088650 0.884698240 0.621845280 C22 C 0.651881020 0.943995530 0.560883730 C23 C 0.389572200 0.906529750 0.622764450 C24 C 0.475522690 0.868193080 0.623588380 C25 C 0.314592120 0.842264620 0.622742680 C26 C 0.168718830 0.711244060 0.622735680 C27 C 0.785624740 0.901060870 0.472077900 C28 C 0.774710060 0.916608640 0.778312680 C29 C 0.150417750 0.810333240 0.621909690 N1 N 0.760553870 0.747506490 0.504271970 N2 N 0.751835780 0.759879300 0.748054990 N3 N 0.254862290 0.675277670 0.623548670 H1 H 0.598454680 0.653717940 0.625898470 H2 H 0.769562760 0.672983910 0.505178280 H3 H 0.683457730 0.662252810 0.689304970 H4 H 0.760870490 0.685325170 0.748329360 H5 H 0.638663590 1.030799740 0.687815760 H6 H 0.687975300 0.655870310 0.563507360 H7 H 0.553604440 1.007262670 0.623082670 H8 H 0.427012440 0.618598400 0.625059640 H9 H 0.643264630 1.024268270 0.559147460 H10 H 0.376388860 0.986150420 0.622108160 H11 H 0.265171480 0.600940620 0.624145430 H12 H 0.081525250 0.836460030 0.621274810 H13 H 0.801452620 0.959014990 0.801635920 H14 H 0.814021340 0.941083010 0.448500740 H15 H 0.819074160 0.774522090 0.798837340 H16 H 0.831351380 0.757021860 0.454163300 H17 H 0.116376850 0.654900610 0.622797880 O1 O 0.726625720 1.049115530 0.498848620 O2 O 0.208318620 0.975084520 0.621099550 O3 O 0.717698460 1.061799200 0.748724030 #END data_TH1_00692 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 1/2-x,1/2+y,-z 4 -x,-y,+z _cell_length_a 60.5961 _cell_length_b 6.9196 _cell_length_c 10.4931 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.823344100 0.280057740 0.070509520 C2 C 0.822935220 -0.109344840 -0.418903480 C3 C 0.877673800 -0.016194750 0.250537280 C4 C 0.823364030 0.300830350 -0.175930520 C5 C 0.823260980 0.200931840 -0.293047190 C6 C 0.912042090 0.186423950 0.365982220 C7 C 0.843158900 -0.012901440 0.135413340 C8 C 0.895868050 -0.127740520 0.310809050 C9 C 0.823047240 -0.002419350 -0.295977540 C10 C 0.877676080 0.187209240 0.251343800 C11 C 0.823281650 0.208815070 -0.522177850 C12 C 0.822939590 -0.105087300 -0.180213280 C13 C 0.803145640 0.194560990 0.136924100 C14 C 0.860335620 0.291507250 0.193915120 C15 C 0.822951390 -0.095852310 0.067698370 C16 C 0.823040830 -0.007829540 -0.065818060 C17 C 0.768833640 0.195919860 0.251427790 C18 C 0.823253900 0.196409720 -0.064214780 C19 C 0.786386290 0.297424320 0.193970370 C20 C 0.843361260 0.191339680 0.136899690 C21 C 0.749986920 -0.116060390 0.310892970 C22 C 0.860096860 -0.114457020 0.191516710 C23 C 0.785775670 -0.108505720 0.191554300 C24 C 0.802921020 -0.009680150 0.135434370 C25 C 0.768409850 -0.007449500 0.250608980 C26 C 0.734479140 0.200639800 0.366140810 C27 C 0.913041470 -0.009081400 0.368553200 C28 C 0.823076170 0.013613710 -0.531674490 C29 C 0.733070630 0.005327870 0.368699120 N1 N 0.894996400 0.283509760 0.309495570 N2 N 0.823371810 0.301576080 -0.407124400 N3 N 0.751722170 0.294980280 0.309627020 H1 H 0.823509740 0.437637600 0.071687540 H2 H 0.894964240 0.429054130 0.309962090 H3 H 0.823529730 0.457790660 -0.174714210 H4 H 0.823526000 0.447073560 -0.404802520 H5 H 0.822777570 -0.261516960 -0.185708870 H6 H 0.860493690 0.448469450 0.195065010 H7 H 0.822787790 -0.253194020 0.066521450 H8 H 0.786557050 0.454385130 0.195134460 H9 H 0.860580820 -0.271050290 0.192522390 H10 H 0.784964930 -0.264995330 0.192552890 H11 H 0.752059230 0.440494990 0.310101650 H12 H 0.719216660 -0.065066650 0.414178420 H13 H 0.823010430 -0.055510370 -0.624119440 H14 H 0.926750270 -0.081680610 0.413992070 H15 H 0.823385790 0.302516640 -0.604867730 H16 H 0.924642110 0.276972230 0.408363720 H17 H 0.722074670 0.293189260 0.408565450 O1 O 0.896168770 -0.305114970 0.311076550 O2 O 0.749320660 -0.293357990 0.311215420 O3 O 0.822756070 -0.286597780 -0.423458610 #END data_TH1_00693 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 6.9294 _cell_length_b 25.363 _cell_length_c 18.3654 _cell_angle_alpha 90.0 _cell_angle_beta 67.9002 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.198575930 0.176365180 0.095092430 C2 C 0.606892350 0.376350020 0.092501980 C3 C 0.289426680 0.101138010 0.290453410 C4 C 0.187612460 0.278421450 0.093860760 C5 C 0.292021780 0.326235950 0.093244950 C6 C -0.041204590 0.055334240 0.412728610 C7 C 0.415711580 0.148088960 0.166963230 C8 C 0.332124200 0.075875660 0.355918590 C9 C 0.495228860 0.326176800 0.093155100 C10 C 0.087017060 0.102071700 0.289779530 C11 C 0.293192830 0.421052840 0.092145940 C12 C 0.593172340 0.277655470 0.093697040 C13 C 0.354151390 0.147963310 0.023788840 C14 C 0.048325630 0.126129920 0.227393310 C15 C 0.574107530 0.175178130 0.094947890 C16 C 0.491504880 0.230950070 0.094301690 C17 C 0.472517360 0.099933320 -0.097823850 C18 C 0.287469300 0.231563600 0.094379550 C19 C 0.310241950 0.124677830 -0.035950780 C20 C 0.211717580 0.148750660 0.167002350 C21 C 0.848804700 0.073021480 -0.163584970 C22 C 0.453184740 0.124587980 0.227900320 C23 C 0.716414350 0.123136020 -0.036768040 C24 C 0.558226190 0.147302570 0.023670400 C25 C 0.676419450 0.098996560 -0.098651050 C26 C 0.587684920 0.051836840 -0.219598120 C27 C 0.149585050 0.053072690 0.416959570 C28 C 0.488522100 0.423760420 0.092025170 C29 C 0.787002710 0.049534000 -0.223942060 N1 N -0.073825420 0.078963750 0.351421100 N2 N 0.196013270 0.374046970 0.092729570 N3 N 0.433620870 0.076140280 -0.158798660 H1 H 0.041151000 0.176862970 0.095156690 H2 H -0.218531460 0.079676910 0.350817990 H3 H 0.030802270 0.278899550 0.093927440 H4 H 0.050605400 0.373996160 0.092799500 H5 H 0.749611000 0.278950650 0.093620270 H6 H -0.108456230 0.126635360 0.227432520 H7 H 0.731288050 0.174681410 0.094890140 H8 H 0.153414980 0.125177620 -0.035866300 H9 H 0.607188890 0.123206060 0.230156880 H10 H 0.875004390 0.121732000 -0.039122180 H11 H 0.287606880 0.076857240 -0.158086870 H12 H 0.905406930 0.030010750 -0.272809450 H13 H 0.561199740 0.461563270 0.091561810 H14 H 0.170366470 0.034098880 0.466247040 H15 H 0.202870890 0.455838820 0.091787140 H16 H -0.178604110 0.038619370 0.457502320 H17 H 0.538845770 0.034620860 -0.263868840 O1 O 0.507496780 0.074665940 0.357588980 O2 O 1.027600500 0.071770330 -0.165357840 O3 O 0.784073080 0.377126150 0.092439160 #END data_TH1_00694 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,1/2+z 3 1/2-x,1/2+y,1/2+z 4 1/2+x,1/2-y,+z _cell_length_a 11.8621 _cell_length_b 18.5185 _cell_length_c 11.6278 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.341506320 0.789507350 0.162520090 C2 C 0.546062630 1.055548910 0.322803180 C3 C 0.032540550 0.874030280 0.020502730 C4 C 0.514532720 0.874709150 0.168928230 C5 C 0.561311980 0.939885470 0.209576970 C6 C -0.037336670 0.838607380 -0.201319770 C7 C 0.169298480 0.862482840 0.173299230 C8 C -0.074920920 0.905135280 -0.022884530 C9 C 0.497629120 0.986676430 0.279421010 C10 C 0.098029150 0.827678540 -0.048338480 C11 C 0.718470870 1.021694570 0.219391410 C12 C 0.386351790 0.967542490 0.308251480 C13 C 0.302866640 0.753755880 0.274164360 C14 C 0.199784240 0.798483720 -0.006307210 C15 C 0.222021110 0.875057290 0.291478900 C16 C 0.340554860 0.903953900 0.268652830 C17 C 0.283686000 0.659212880 0.414151400 C18 C 0.405422750 0.857444810 0.198584090 C19 C 0.325923430 0.684026300 0.307916430 C20 C 0.234263900 0.815999580 0.103282090 C21 C 0.173935340 0.679350640 0.596988730 C22 C 0.070004500 0.890924380 0.132134460 C23 C 0.196791490 0.775896960 0.447937580 C24 C 0.237940920 0.800206310 0.344276920 C25 C 0.218925160 0.704916630 0.484783990 C26 C 0.265526670 0.563767450 0.553171990 C27 C -0.104223410 0.883470650 -0.139618430 C28 C 0.661851450 1.069047320 0.286804220 C29 C 0.202757210 0.604908940 0.625105390 N1 N 0.060945840 0.811153060 -0.158161740 N2 N 0.670788420 0.958867270 0.181324770 N3 N 0.305321640 0.589385500 0.450631960 H1 H 0.391592530 0.753646890 0.108456720 H2 H 0.107937200 0.777975000 -0.207269970 H3 H 0.564391870 0.838975100 0.115072110 H4 H 0.716199290 0.925308210 0.131333680 H5 H 0.339546690 1.004722640 0.362147120 H6 H 0.249701640 0.762761830 -0.060127750 H7 H 0.172008020 0.910866530 0.345452890 H8 H 0.375809450 0.648318940 0.254041320 H9 H 0.017673330 0.926758540 0.182966410 H10 H 0.146674240 0.809730120 0.504271420 H11 H 0.351677510 0.556775890 0.399954410 H12 H 0.172488820 0.583075700 0.705660120 H13 H 0.701908900 1.118314140 0.315532760 H14 H -0.181493410 0.904305630 -0.176181930 H15 H 0.804522060 1.030791550 0.191793970 H16 H -0.057713150 0.821916650 -0.288147390 H17 H 0.287785260 0.508366200 0.572591340 O1 O -0.133192760 0.945664330 0.035799390 O2 O 0.117276140 0.718363350 0.659778680 O3 O 0.491891180 1.097075330 0.383762500 #END data_TH1_00695 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,-y,1/2-z 3 -x,1/2+y,1/2-z 4 1/2-x,1/2-y,+z 5 -x,-y,-z 6 1/2-x,+y,1/2+z 7 +x,1/2-y,1/2+z 8 1/2+x,1/2+y,-z _cell_length_a 20.5441 _cell_length_b 19.8 _cell_length_c 13.4294 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.782071190 0.011687610 0.033959830 C2 C 0.541542350 -0.094262420 -0.129436500 C3 C 0.817433240 0.174405170 -0.172683210 C4 C 0.662568710 -0.025746070 0.060901530 C5 C 0.604958490 -0.051587690 0.018417560 C6 C 0.843834320 0.305052420 -0.106733250 C7 C 0.793049870 0.057891310 -0.134646550 C8 C 0.829163710 0.228025620 -0.248107130 C9 C 0.602024040 -0.066982080 -0.083803180 C10 C 0.819529800 0.188863840 -0.070118120 C11 C 0.493751710 -0.087190990 0.037698360 C12 C 0.657469790 -0.056221560 -0.143252050 C13 C 0.832027830 -0.041507300 0.003166710 C14 C 0.808340060 0.137620170 0.000749680 C15 C 0.777909710 -0.016351360 -0.155179180 C16 C 0.713738100 -0.031001270 -0.101916910 C17 C 0.918938520 -0.121282020 0.024704860 C18 C 0.716036270 -0.015755980 0.000841150 C19 C 0.875879070 -0.073098350 0.065173550 C20 C 0.795301030 0.073087650 -0.031870820 C21 C 0.962386970 -0.187665900 -0.121011640 C22 C 0.803986320 0.107969380 -0.203707700 C23 C 0.871856280 -0.103811220 -0.138956430 C24 C 0.829795340 -0.056767760 -0.099590320 C25 C 0.917220800 -0.136943680 -0.077491720 C26 C 1.006017830 -0.200908260 0.047960030 C27 C 0.842530170 0.294543890 -0.206371430 C28 C 0.487689850 -0.103025750 -0.059978460 C29 C 1.006905810 -0.218280290 -0.049579060 N1 N 0.832772520 0.254291410 -0.039812060 N2 N 0.550311990 -0.062214990 0.076730000 N3 N 0.963638900 -0.153963980 0.085008520 H1 H 0.783814550 0.023444310 0.113245250 H2 H 0.834249860 0.264523230 0.033613180 H3 H 0.664325410 -0.014026840 0.139871790 H4 H 0.552519790 -0.051161100 0.149852680 H5 H 0.653636390 -0.068569320 -0.221671510 H6 H 0.810071470 0.149307280 0.079731650 H7 H 0.776167020 -0.028085250 -0.234346210 H8 H 0.877605810 -0.061372870 0.144143320 H9 H 0.802718890 0.098482180 -0.283181130 H10 H 0.871767420 -0.116988990 -0.217301360 H11 H 0.964783090 -0.142678760 0.158111480 H12 H 1.041036160 -0.255605720 -0.076624440 H13 H 0.442283210 -0.122693840 -0.088616850 H14 H 0.851477400 0.335755470 -0.257427490 H15 H 0.454293140 -0.093365110 0.090414940 H16 H 0.853677770 0.354104520 -0.074352860 H17 H 1.038710120 -0.223102510 0.102122660 O1 O 0.827530640 0.216434950 -0.337863410 O2 O 0.961663400 -0.202003420 -0.209929380 O3 O 0.538006450 -0.107976900 -0.218410310 #END data_TH1_00696 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,-z _cell_length_a 18.9653 _cell_length_b 12.3746 _cell_length_c 11.709 _cell_angle_alpha 90.0 _cell_angle_beta 109.4572 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.080632890 0.848047720 0.285842930 C2 C -0.078405130 0.444984960 0.130233810 C3 C 0.140502070 0.921728160 -0.030149130 C4 C -0.037619470 0.731419000 0.255461210 C5 C -0.074497930 0.632296230 0.216729510 C6 C 0.111014440 1.123653310 -0.141483890 C7 C 0.134396960 0.801276970 0.128608610 C8 C 0.162696810 0.941507080 -0.138766580 C9 C -0.040064440 0.549852380 0.171336430 C10 C 0.105365820 1.002728090 0.016022530 C11 C -0.182452100 0.519334540 0.185882090 C12 C 0.031840120 0.567647480 0.165061570 C13 C 0.154534290 0.810724450 0.377941790 C14 C 0.084570900 0.983087150 0.119089010 C15 C 0.145494240 0.696969100 0.202288230 C16 C 0.067916590 0.664341470 0.202817980 C17 C 0.255265020 0.806254370 0.567835490 C18 C 0.032711880 0.746463370 0.248227130 C19 C 0.186414200 0.849598380 0.493999260 C20 C 0.099152430 0.883320670 0.174055700 C21 C 0.363591910 0.678161670 0.600823460 C22 C 0.154656640 0.820593270 0.028008390 C23 C 0.257002930 0.686425940 0.404802280 C24 C 0.189808210 0.728638110 0.332606700 C25 C 0.290975740 0.724487560 0.523799160 C26 C 0.355565440 0.803143990 0.758734770 C27 C 0.144949270 1.049334760 -0.190447170 C28 C -0.152506220 0.436806990 0.141360960 C29 C 0.392809560 0.724471830 0.721977200 N1 N 0.091506630 1.102173960 -0.041406300 N2 N -0.145269120 0.614560170 0.222769470 N3 N 0.288834670 0.843559060 0.684973980 H1 H 0.053441690 0.911380930 0.320863420 H2 H 0.066360710 1.160014780 -0.008213410 H3 H -0.064684780 0.794526220 0.290346610 H4 H -0.169803260 0.673665090 0.255273730 H5 H 0.056817740 0.502588540 0.129670240 H6 H 0.057484970 1.046147460 0.154003890 H7 H 0.172641530 0.633734580 0.167311490 H8 H 0.159317490 0.912688630 0.528851750 H9 H 0.181787560 0.759951140 -0.009760270 H10 H 0.285913180 0.623442620 0.373596450 H11 H 0.263184180 0.902070580 0.716296150 H12 H 0.445515300 0.694178130 0.782474810 H13 H -0.183336140 0.362448900 0.112913370 H14 H 0.159686100 1.068785950 -0.269690690 H15 H -0.237406410 0.514742600 0.194839330 H16 H 0.097391100 1.204155650 -0.178609320 H17 H 0.376389680 0.838522320 0.848381340 O1 O 0.193367110 0.871920820 -0.180420980 O2 O 0.395619240 0.606857180 0.564079010 O3 O -0.049331250 0.372121160 0.090346280 #END data_TH1_00697 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 3/4-y,1/4+x,1/4+z 3 -x,1/2-y,+z 4 1/4+y,1/4-x,1/4+z 5 1/2+x,1/2+y,1/2+z 6 1/4-y,3/4+x,3/4+z 7 1/2-x,-y,1/2+z 8 3/4+y,3/4-x,3/4+z 9 -x,-y,-z 10 1/4+y,3/4-x,3/4-z 11 +x,1/2+y,-z 12 3/4-y,3/4+x,3/4-z 13 1/2-x,1/2-y,1/2-z 14 3/4+y,1/4-x,1/4-z 15 1/2+x,+y,1/2-z 16 1/4-y,1/4+x,1/4-z _cell_length_a 26.2054 _cell_length_b 26.2054 _cell_length_c 15.0808 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.687118470 0.114618740 0.170080590 C2 C 0.524737830 0.059590540 0.413239990 C3 C 0.602374760 0.118664760 -0.075051350 C4 C 0.637605550 0.132342330 0.315484860 C5 C 0.597746620 0.117769810 0.372958410 C6 C 0.607696690 0.202288820 -0.188913840 C7 C 0.628269400 0.077662180 0.061150550 C8 C 0.572138480 0.117454200 -0.158464570 C9 C 0.566879540 0.075322300 0.353131600 C10 C 0.633102570 0.160944870 -0.053562310 C11 C 0.549990990 0.131873280 0.506911380 C12 C 0.576321750 0.047529100 0.274993020 C13 C 0.717695770 0.065173640 0.162607350 C14 C 0.661620640 0.161678920 0.025710650 C15 C 0.630611120 0.036013190 0.131910240 C16 C 0.615205660 0.061697350 0.218819340 C17 C 0.792022140 0.011588820 0.164763220 C18 C 0.645923840 0.104400740 0.239514500 C19 C 0.769592650 0.060203880 0.174045530 C20 C 0.658978410 0.120357430 0.081935270 C21 C 0.785132480 -0.082724490 0.134173580 C22 C 0.600463240 0.077011620 -0.016252090 C23 C 0.708975010 -0.024971780 0.132839560 C24 C 0.687018270 0.022447640 0.141869090 C25 C 0.761907200 -0.031268790 0.144127080 C26 C 0.866959680 -0.041367040 0.167245240 C27 C 0.577426190 0.162859990 -0.213513660 C28 C 0.518934740 0.091489240 0.491763570 C29 C 0.840201920 -0.084099090 0.147483880 N1 N 0.634905480 0.201880590 -0.111555900 N2 N 0.588355870 0.145054800 0.449891840 N3 N 0.844103610 0.005276250 0.175824210 H1 H 0.710804540 0.147571280 0.186079600 H2 H 0.656917900 0.232092880 -0.096047770 H3 H 0.661206640 0.165163950 0.331394660 H4 H 0.610487460 0.175415470 0.463944490 H5 H 0.551881600 0.015055230 0.261619760 H6 H 0.685218870 0.194493980 0.041674460 H7 H 0.606958110 0.003112980 0.115932190 H8 H 0.793175330 0.093035490 0.189975580 H9 H 0.576450940 0.045048060 -0.034711230 H10 H 0.686851390 -0.058711530 0.116982170 H11 H 0.865578710 0.035994730 0.190586830 H12 H 0.859393150 -0.120454460 0.141132060 H13 H 0.488911670 0.082032650 0.538149200 H14 H 0.556369420 0.164328150 -0.275142030 H15 H 0.546266810 0.156001130 0.564870010 H16 H 0.612103610 0.236327830 -0.228935020 H17 H 0.907880470 -0.041641010 0.177366360 O1 O 0.545111830 0.080952390 -0.178372480 O2 O 0.759529190 -0.120556260 0.116173730 O3 O 0.497394780 0.022709300 0.397106110 #END data_TH1_00698 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,-y,1/2-z 3 -x,1/2+y,1/2-z 4 1/2-x,1/2-y,+z 5 -x,-y,-z 6 1/2-x,+y,1/2+z 7 +x,1/2-y,1/2+z 8 1/2+x,1/2+y,-z _cell_length_a 35.3304 _cell_length_b 10.9486 _cell_length_c 13.6101 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.624199440 0.908521300 0.053483850 C2 C 0.508360380 1.174736860 -0.159325730 C3 C 0.723814070 1.045486550 -0.092988540 C4 C 0.564883590 1.047467570 0.056481160 C5 C 0.537195600 1.111029420 0.002145000 C6 C 0.785021970 1.138236470 0.012536270 C7 C 0.661383550 0.955587010 -0.093895570 C8 C 0.757238540 1.091142930 -0.148306820 C9 C 0.537414060 1.108076600 -0.101242000 C10 C 0.722872070 1.048686360 0.010365970 C11 C 0.482112060 1.240021270 -0.000874940 C12 C 0.565698360 1.040702770 -0.149845880 C13 C 0.620302570 0.779165530 0.012642650 C14 C 0.691030900 1.005128160 0.062066040 C15 C 0.625231900 0.901609190 -0.137554980 C16 C 0.592745350 0.978614800 -0.096934600 C17 C 0.613266800 0.561103120 0.017786670 C18 C 0.592202340 0.982326300 0.006862860 C19 C 0.616562860 0.673857140 0.067107200 C20 C 0.660801650 0.959316250 0.009899560 C21 C 0.610328070 0.437653110 -0.138359060 C22 C 0.692485660 0.998135580 -0.144232020 C23 C 0.617638840 0.665208990 -0.139163800 C24 C 0.620861250 0.775338430 -0.091151960 C25 C 0.613781310 0.556022240 -0.085539040 C26 C 0.606219740 0.342792910 0.024645720 C27 C 0.787739820 1.137768360 -0.086729710 C28 C 0.480715370 1.240941300 -0.100323320 C29 C 0.606509340 0.331546350 -0.074456180 N1 N 0.753744310 1.095340570 0.060593290 N2 N 0.509331220 1.177433200 0.049772450 N3 N 0.609470940 0.453501070 0.070364360 H1 H 0.623767590 0.911423680 0.133566470 H2 H 0.753009670 1.097540840 0.134545460 H3 H 0.564464440 1.050337500 0.136250210 H4 H 0.509230300 1.179425050 0.123752550 H5 H 0.565089940 1.040263540 -0.229476640 H6 H 0.690588110 1.008001320 0.141834230 H7 H 0.625664740 0.898719670 -0.217516640 H8 H 0.616136270 0.676779160 0.146874750 H9 H 0.694090750 0.996934540 -0.223764360 H10 H 0.617938200 0.658212550 -0.218608090 H11 H 0.609110130 0.457350640 0.144291560 H12 H 0.603884470 0.242653200 -0.108441670 H13 H 0.458821370 1.291357390 -0.138270680 H14 H 0.812866310 1.172359410 -0.122594380 H15 H 0.461822190 1.288632870 0.044187980 H16 H 0.807384660 1.172499310 0.059487790 H17 H 0.603408420 0.265029350 0.073302780 O1 O 0.758598010 1.089163410 -0.238413650 O2 O 0.610726830 0.431311350 -0.228398580 O3 O 0.508077220 1.173319500 -0.249505480 #END data_TH1_00699 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 14.1255 _cell_length_b 10.4756 _cell_length_c 22.7226 _cell_angle_alpha 90.0 _cell_angle_beta 49.5049 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.668411210 0.804003350 0.761438500 C2 C 0.749533400 1.344050870 0.769720250 C3 C 0.708093340 0.793375660 0.556564170 C4 C 0.784179120 0.983112290 0.771076460 C5 C 0.801279180 1.115220000 0.772882780 C6 C 0.865609480 0.618505660 0.438157640 C7 C 0.620112430 0.879857360 0.681411200 C8 C 0.717180330 0.795109740 0.487599400 C9 C 0.732307780 1.204503420 0.767870630 C10 C 0.777161990 0.705690260 0.562394520 C11 C 0.905023680 1.286641690 0.781506570 C12 C 0.645821010 1.160139430 0.761005950 C13 C 0.528133900 0.789975320 0.827033340 C14 C 0.767807890 0.704888140 0.628064370 C15 C 0.539773770 0.967062580 0.752068490 C16 C 0.629011660 1.031238240 0.759230360 C17 C 0.339125350 0.702109290 0.942629340 C18 C 0.698868230 0.942587060 0.764319490 C19 C 0.470199090 0.702457010 0.886402150 C20 C 0.689977780 0.791294610 0.686542110 C21 C 0.130095870 0.790329770 0.997227930 C22 C 0.629355740 0.880497370 0.617274670 C23 C 0.330259890 0.878065790 0.876912240 C24 C 0.458179820 0.878540690 0.821980300 C25 C 0.268366270 0.789790070 0.938271950 C26 C 0.150999460 0.612644910 1.058462890 C27 C 0.801806240 0.700231400 0.428933330 C28 C 0.841760570 1.377445650 0.776943390 C29 C 0.077512350 0.694302200 1.057650950 N1 N 0.854573280 0.620071600 0.502555460 N2 N 0.886344780 1.159163270 0.779615620 N3 N 0.277958140 0.615340000 1.003075070 H1 H 0.722339810 0.735649920 0.765362770 H2 H 0.903906660 0.557413320 0.506849440 H3 H 0.837879590 0.914994860 0.774981320 H4 H 0.935599600 1.095109300 0.783189070 H5 H 0.594202310 1.231294230 0.757261710 H6 H 0.821507420 0.636820590 0.631998330 H7 H 0.485934260 1.035313220 0.748143880 H8 H 0.523943280 0.634379190 0.890291240 H9 H 0.577433460 0.946761340 0.611030190 H10 H 0.273130630 0.944293290 0.875191080 H11 H 0.328773730 0.552687520 1.006078880 H12 H -0.022681180 0.689767930 1.102305690 H13 H 0.858642020 1.477558590 0.778595440 H14 H 0.812548030 0.696618070 0.377299820 H15 H 0.973861480 1.309612520 0.786902430 H16 H 0.928883010 0.547389140 0.395214810 H17 H 0.113631890 0.540687490 1.102870920 O1 O 0.657748970 0.870832900 0.481422480 O2 O 0.066748860 0.865979980 0.994427060 O3 O 0.690324600 1.423401970 0.765400300 #END data_TH1_00700 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,1/2+z 3 1/2-x,+y,1/2+z 4 1/2+x,-y,+z _cell_length_a 20.8732 _cell_length_b 11.7984 _cell_length_c 11.4474 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.641219090 0.759692690 0.462250640 C2 C 0.556405830 0.869565150 0.931210230 C3 C 0.830041750 0.630820520 0.538557250 C4 C 0.555098470 0.743565160 0.624272230 C5 C 0.536149100 0.772062460 0.738792530 C6 C 0.871408180 0.422577940 0.451714910 C7 C 0.747098730 0.772768850 0.554148110 C8 C 0.895755970 0.591671920 0.568362140 C9 C 0.575882540 0.838964410 0.810304390 C10 C 0.789321840 0.564724100 0.468103210 C11 C 0.458383630 0.760774050 0.893366260 C12 C 0.634935820 0.877160600 0.765948790 C13 C 0.654792150 0.876223040 0.409606370 C14 C 0.727102000 0.602690540 0.440378780 C15 C 0.715539020 0.883454010 0.592661720 C16 C 0.653509970 0.849426830 0.654200420 C17 C 0.648865990 1.026590360 0.268641430 C18 C 0.613155380 0.782189020 0.583292900 C19 C 0.631673610 0.916490320 0.304862800 C20 C 0.706691210 0.705571750 0.483300870 C21 C 0.707492910 1.210706790 0.301042070 C22 C 0.807812090 0.735579450 0.581113230 C23 C 0.711896990 1.050954980 0.444926600 C24 C 0.695170170 0.943515090 0.480415770 C25 C 0.689037620 1.094474620 0.338331390 C26 C 0.642277970 1.176054450 0.126301050 C27 C 0.912936300 0.481957650 0.518944060 C28 C 0.494301400 0.824744080 0.966598400 C29 C 0.680693840 1.245651090 0.189127290 N1 N 0.811330810 0.461665700 0.426354580 N2 N 0.478068770 0.734574130 0.782691590 N3 N 0.626448520 1.069640510 0.163778180 H1 H 0.610065670 0.707808070 0.407585020 H2 H 0.782114090 0.414511000 0.375956550 H3 H 0.524082690 0.691883200 0.569793320 H4 H 0.449716070 0.686708950 0.731372680 H5 H 0.664426170 0.928493030 0.823188710 H6 H 0.696054050 0.551037990 0.385931070 H7 H 0.746647430 0.935252510 0.647248450 H8 H 0.600646840 0.864784570 0.250428710 H9 H 0.840320920 0.784452190 0.635113460 H10 H 0.742732370 1.105321430 0.496559700 H11 H 0.597711070 1.020919390 0.114051050 H12 H 0.692347410 1.329396020 0.157108890 H13 H 0.477402970 0.844008820 1.053678170 H14 H 0.960151670 0.448740500 0.537449220 H15 H 0.412132540 0.726754260 0.918099050 H16 H 0.883315170 0.340947790 0.414247880 H17 H 0.621925810 1.200530200 0.042995050 O1 O 0.931973640 0.648054220 0.629680200 O2 O 0.742480900 1.271194600 0.360551070 O3 O 0.590383530 0.927774840 0.994930250 #END data_TH1_00701 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 17.9718 _cell_length_b 11.3979 _cell_length_c 12.4909 _cell_angle_alpha 90.0 _cell_angle_beta 109.7648 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.315964640 0.284021910 0.119402820 C2 C 0.016627060 0.102834100 -0.181021290 C3 C 0.236244470 0.606857440 0.224975590 C4 C 0.215870650 0.112545460 0.058873460 C5 C 0.142668450 0.071674690 -0.015822050 C6 C 0.278198230 0.667103310 0.454081630 C7 C 0.243084000 0.470014340 0.080945250 C8 C 0.206639350 0.719545430 0.255205910 C9 C 0.093941310 0.144968480 -0.101748150 C10 C 0.284417060 0.531770370 0.309634430 C11 C 0.046913440 -0.083504120 -0.076837260 C12 C 0.119268080 0.259895160 -0.112199940 C13 C 0.356381610 0.325360910 0.036404660 C14 C 0.312165740 0.425128800 0.279991240 C15 C 0.226994740 0.421247010 -0.038698320 C16 C 0.190693240 0.299935980 -0.039370810 C17 C 0.460229890 0.342197960 -0.043269450 C18 C 0.239065140 0.225428870 0.046549000 C19 C 0.431614810 0.296329370 0.040221630 C20 C 0.291423630 0.395410470 0.166797870 C21 C 0.442269670 0.465441180 -0.217795740 C22 C 0.216058310 0.574066160 0.110035960 C23 C 0.336101430 0.444605520 -0.130942480 C24 C 0.308076070 0.399924410 -0.049521880 C25 C 0.412732950 0.416542160 -0.129298110 C26 C 0.565025500 0.357851690 -0.121628910 C27 C 0.231722580 0.743213650 0.376931060 C28 C -0.002706630 -0.017590380 -0.161197880 C29 C 0.522433300 0.429758250 -0.206590430 N1 N 0.304181520 0.564274170 0.422675160 N2 N 0.117579140 -0.041372900 -0.005725980 N3 N 0.535621790 0.314743690 -0.041860500 H1 H 0.353258620 0.226499260 0.185681400 H2 H 0.338657970 0.510414750 0.483110450 H3 H 0.253035180 0.055278670 0.124905770 H4 H 0.152537210 -0.093662650 0.055821430 H5 H 0.080400130 0.314126910 -0.179201850 H6 H 0.349314590 0.367804110 0.345980740 H7 H 0.189753950 0.478685360 -0.104871030 H8 H 0.468749120 0.239036390 0.106256090 H9 H 0.178889380 0.633785760 0.046908230 H10 H 0.301020410 0.502064710 -0.198270370 H11 H 0.569505390 0.261532960 0.019774250 H12 H 0.547359690 0.462433000 -0.268417280 H13 H -0.058224900 -0.053442280 -0.216068510 H14 H 0.212119020 0.823881700 0.404467150 H15 H 0.033568530 -0.173121410 -0.060829110 H16 H 0.297428460 0.683181310 0.544842890 H17 H 0.624655580 0.330394840 -0.111933910 O1 O 0.164561630 0.786187190 0.182645080 O2 O 0.401776850 0.530434980 -0.293476810 O3 O -0.026709900 0.165403770 -0.256458070 #END data_TH1_00702 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 -x,-y,-z 4 +x,-y,1/2+z _cell_length_a 12.4775 _cell_length_b 11.384 _cell_length_c 22.4675 _cell_angle_alpha 90.0 _cell_angle_beta 64.766 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.368915580 0.888014770 0.064893930 C2 C 0.238186900 1.067458520 0.328331000 C3 C 0.026580700 0.771878680 0.084085160 C4 C 0.374047950 1.057099690 0.140759760 C5 C 0.340559390 1.097606570 0.205558600 C6 C -0.060506500 0.838171590 -0.006430340 C7 C 0.182679240 0.779407530 0.120567380 C8 C -0.092156850 0.728545060 0.093747950 C9 C 0.274006800 1.025697950 0.259775490 C10 C 0.094090780 0.844775110 0.030551240 C11 C 0.341527610 1.250693740 0.279089230 C12 C 0.241200340 0.912537360 0.248467500 C13 C 0.432155690 0.773164400 0.064999760 C14 C 0.206588190 0.885338860 0.021864270 C15 C 0.245894970 0.753382860 0.164258280 C16 C 0.273802070 0.872857610 0.185258050 C17 C 0.588254870 0.629875340 0.026233610 C18 C 0.340643410 0.945955390 0.131246400 C19 C 0.542331000 0.739333250 0.018931690 C20 C 0.249568760 0.852561180 0.066593620 C21 C 0.570171050 0.440536390 0.087969110 C22 C 0.072899870 0.739896330 0.128965960 C23 C 0.410332230 0.593169920 0.126023380 C24 C 0.365366640 0.699968360 0.118974210 C25 C 0.522658680 0.556155290 0.079754740 C26 C 0.745662860 0.487577160 -0.013482590 C27 C -0.129893060 0.767918380 0.043939250 C28 C 0.277598320 1.186047770 0.333338330 C29 C 0.687208700 0.412579570 0.036796100 N1 N 0.048272860 0.876104900 -0.013533910 N2 N 0.372691250 1.208937150 0.216840040 N3 N 0.698764950 0.593210510 -0.019225440 H1 H 0.420480630 0.944454210 0.023240980 H2 H 0.096731070 0.928270240 -0.051803900 H3 H 0.425407420 1.113290480 0.099256420 H4 H 0.420305340 1.260242560 0.177973650 H5 H 0.189971320 0.859350660 0.291243750 H6 H 0.257982230 0.941558610 -0.019617790 H7 H 0.194399720 0.697032780 0.205848550 H8 H 0.593667390 0.795568600 -0.022554450 H9 H 0.018744960 0.683682610 0.169652090 H10 H 0.362055530 0.534405230 0.166660790 H11 H 0.745546870 0.646099300 -0.057483520 H12 H 0.726683090 0.329610680 0.039970970 H13 H 0.254323620 1.221564820 0.381938890 H14 H -0.215558330 0.739382730 0.048213520 H15 H 0.371598250 1.338929780 0.281833410 H16 H -0.087035190 0.868309060 -0.043893270 H17 H 0.832659220 0.468329860 -0.051945300 O1 O -0.152387390 0.664947060 0.140116470 O2 O 0.514330920 0.374993440 0.134281510 O3 O 0.180129810 1.006104670 0.376249910 #END data_TH1_00703 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 11.279 _cell_length_b 23.9831 _cell_length_c 18.1601 _cell_angle_alpha 90.0 _cell_angle_beta 36.7171 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.825719610 0.229418340 0.011025820 C2 C 0.402226340 0.331229460 0.465135720 C3 C 0.517880680 0.305411220 -0.018165210 C4 C 0.834745940 0.283629960 0.129829840 C5 C 0.726521280 0.307906070 0.241897250 C6 C 0.723093250 0.357551430 -0.234409370 C7 C 0.523829310 0.255208490 0.094154340 C8 C 0.402142560 0.330724430 -0.021702910 C9 C 0.517942340 0.305781040 0.346457280 C10 C 0.726458890 0.307539520 -0.121309190 C11 C 0.723194200 0.358185420 0.358125650 C12 C 0.418470450 0.279050030 0.337720870 C13 C 0.746228740 0.169771790 0.050697320 C14 C 0.834702440 0.283388200 -0.116928550 C15 C 0.440274830 0.224925030 0.202941750 C16 C 0.523852670 0.255335680 0.228417980 C17 C 0.761574380 0.069736820 0.043176600 C18 C 0.733276190 0.257759730 0.124106920 C19 C 0.858559300 0.121821550 -0.005172730 C20 C 0.733251490 0.257634740 -0.010079670 C21 C 0.449211730 0.012004680 0.198769150 C22 C 0.418428290 0.278801160 0.089708980 C23 C 0.442408790 0.116426070 0.202033900 C24 C 0.536811720 0.167297610 0.154967670 C25 C 0.553132450 0.066690410 0.146963720 C26 C 0.780386560 -0.030398810 0.033914650 C27 C 0.522540230 0.356962500 -0.138581190 C28 C 0.522642030 0.357607610 0.462003090 C29 C 0.580610420 -0.036245380 0.133388940 N1 N 0.823918510 0.333756680 -0.227338510 N2 N 0.824001570 0.334251940 0.250765380 N3 N 0.870148090 0.020721720 -0.010831600 H1 H 0.987296120 0.231304270 -0.069425890 H2 H 0.973167870 0.335229880 -0.301032010 H3 H 0.995689140 0.285500580 0.049670850 H4 H 0.973250400 0.335725870 0.175832680 H5 H 0.257857410 0.278129970 0.419851830 H6 H 0.995646110 0.285256740 -0.197041820 H7 H 0.278942060 0.223046040 0.283269440 H8 H 1.019499190 0.123714700 -0.085312440 H9 H 0.257815710 0.277868290 0.167508280 H10 H 0.282213560 0.112666240 0.281794030 H11 H 1.019278670 0.022999780 -0.085087420 H12 H 0.514034900 -0.077273240 0.166573310 H13 H 0.447187650 0.376913840 0.545524720 H14 H 0.447072480 0.376158940 -0.147041030 H15 H 0.815120380 0.377569070 0.354038950 H16 H 0.815005890 0.376838310 -0.321931920 H17 H 0.880367610 -0.065747810 -0.015832970 O1 O 0.220231550 0.329317610 0.067262510 O2 O 0.267614840 0.008473320 0.289167700 O3 O 0.220315310 0.329830710 0.557315300 #END data_TH1_00704 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 18.169 _cell_length_b 13.4864 _cell_length_c 24.4271 _cell_angle_alpha 90.0 _cell_angle_beta 77.63 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.257100870 0.338522860 0.729426820 C2 C -0.016180730 0.550209620 0.830299550 C3 C 0.416445820 0.493075380 0.806524320 C4 C 0.117887180 0.333987480 0.783312810 C5 C 0.052542320 0.388085260 0.807359860 C6 C 0.514826990 0.390879300 0.859621780 C7 C 0.316354640 0.489694270 0.755497270 C8 C 0.469902970 0.551156140 0.832199320 C9 C 0.052391790 0.492366990 0.805093010 C10 C 0.415182440 0.388791390 0.808787450 C11 C -0.076794450 0.389727880 0.857328950 C12 C 0.118472950 0.542109960 0.778452000 C13 C 0.274757460 0.378040560 0.669424810 C14 C 0.364259200 0.334467800 0.784290010 C15 C 0.258295450 0.531231240 0.724674990 C16 C 0.182302680 0.489433060 0.754961190 C17 C 0.304460520 0.369984640 0.568884680 C18 C 0.181696190 0.384728930 0.757525800 C19 C 0.289031900 0.321690770 0.621296530 C20 C 0.315671260 0.384990660 0.758063720 C21 C 0.321486570 0.525947500 0.510664810 C22 C 0.366097490 0.542591920 0.779428260 C23 C 0.290481770 0.529748800 0.615619140 C24 C 0.275416290 0.482741320 0.666810000 C25 C 0.305288000 0.474195650 0.565695280 C26 C 0.334210060 0.360195040 0.468245550 C27 C 0.518948100 0.491162710 0.858927250 C28 C -0.080710680 0.489995910 0.856605810 C29 C 0.335873490 0.460062370 0.462246900 N1 N 0.464796140 0.340268160 0.835483170 N2 N -0.012566530 0.339338220 0.833616770 N3 N 0.319059620 0.315509230 0.519683820 H1 H 0.256600930 0.257740500 0.731421140 H2 H 0.463795360 0.265646730 0.837052040 H3 H 0.117414130 0.253521760 0.785291460 H4 H -0.012330470 0.264719380 0.835192500 H5 H 0.116530590 0.622410250 0.777418420 H6 H 0.363740910 0.254001750 0.786266340 H7 H 0.258796080 0.611891760 0.722687810 H8 H 0.288534550 0.241226750 0.623297740 H9 H 0.368481950 0.622900010 0.778403230 H10 H 0.291544590 0.609833350 0.611742160 H11 H 0.318439190 0.240951440 0.522064670 H12 H 0.348041680 0.493193620 0.420967390 H13 H -0.132356480 0.527712030 0.875737910 H14 H 0.559144200 0.529056380 0.878403850 H15 H -0.124140500 0.343760570 0.876662230 H16 H 0.550790030 0.345073770 0.879270380 H17 H 0.344750300 0.310068370 0.432775850 O1 O 0.471860320 0.642110750 0.830682140 O2 O 0.322490860 0.616733970 0.507004490 O3 O -0.017433670 0.641158290 0.828774560 #END data_TH1_00705 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,+z 3 1/4-x,1/4+y,1/4+z 4 1/4+x,1/4-y,1/4+z 5 +x,1/2+y,1/2+z 6 -x,1/2-y,1/2+z 7 1/4-x,3/4+y,3/4+z 8 1/4+x,3/4-y,3/4+z 9 1/2+x,+y,1/2+z 10 1/2-x,-y,1/2+z 11 3/4-x,1/4+y,3/4+z 12 3/4+x,1/4-y,3/4+z 13 1/2+x,1/2+y,+z 14 1/2-x,1/2-y,+z 15 3/4-x,3/4+y,1/4+z 16 3/4+x,3/4-y,1/4+z _cell_length_a 41.7101 _cell_length_b 46.8371 _cell_length_c 6.9215 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.552068960 0.587642200 0.486762730 C2 C 0.458581390 0.518472400 0.079836100 C3 C 0.536767420 0.668529090 0.203315700 C4 C 0.504418630 0.552231140 0.498594580 C5 C 0.482063180 0.535698540 0.394506370 C6 C 0.526732610 0.718472490 0.413836220 C7 C 0.546653910 0.617721320 0.198567590 C8 C 0.531660640 0.695660360 0.096065780 C9 C 0.482038640 0.535821180 0.191158180 C10 C 0.536578500 0.667891560 0.406616010 C11 C 0.437776960 0.502819230 0.394084550 C12 C 0.504670170 0.552702870 0.092739940 C13 C 0.583840990 0.577426380 0.401464850 C14 C 0.541451860 0.642043080 0.506821630 C15 C 0.552524640 0.588245130 0.110952920 C16 C 0.526506130 0.568853060 0.194090310 C17 C 0.637891580 0.559769150 0.403126530 C18 C 0.526273480 0.568536080 0.398277820 C19 C 0.610285280 0.568582680 0.504449690 C20 C 0.546408650 0.617376920 0.402751530 C21 C 0.667444650 0.550740140 0.091393110 C22 C 0.541894610 0.642969730 0.101009490 C23 C 0.611070670 0.569137350 0.098629450 C24 C 0.584106320 0.577748180 0.197278280 C25 C 0.638470410 0.559986160 0.199813150 C26 C 0.692016480 0.542087260 0.408149900 C27 C 0.526628190 0.720560070 0.218664010 C28 C 0.436462800 0.501977830 0.198643850 C29 C 0.694150570 0.541780780 0.212900710 N1 N 0.531525680 0.693078700 0.506901520 N2 N 0.459757940 0.519069550 0.490963710 N3 N 0.664892690 0.550755260 0.502313280 H1 H 0.551876910 0.587390410 0.644300660 H2 H 0.531400610 0.692573090 0.652363900 H3 H 0.504234970 0.551987190 0.655514760 H4 H 0.459817820 0.519015360 0.636467340 H5 H 0.504023020 0.552334610 -0.063804580 H6 H 0.541262470 0.641782030 0.663740440 H7 H 0.552714600 0.588498210 -0.046346750 H8 H 0.610086830 0.568336290 0.661369040 H9 H 0.541902080 0.644176320 -0.055390580 H10 H 0.612281720 0.569056630 -0.057812390 H11 H 0.664425570 0.550617630 0.647787690 H12 H 0.715948290 0.534806860 0.142647590 H13 H 0.418785840 0.488907340 0.126208060 H14 H 0.522766130 0.740963830 0.149295040 H15 H 0.421551700 0.490712140 0.484740270 H16 H 0.523037350 0.736730440 0.507272860 H17 H 0.711600600 0.535509550 0.500785860 O1 O 0.531731110 0.696656220 -0.081149160 O2 O 0.668425680 0.550783200 -0.085851390 O3 O 0.458166890 0.518299390 -0.097485910 #END data_TH1_00706 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,+z 3 1/4-x,1/4+y,1/4+z 4 1/4+x,1/4-y,1/4+z 5 +x,1/2+y,1/2+z 6 -x,1/2-y,1/2+z 7 1/4-x,3/4+y,3/4+z 8 1/4+x,3/4-y,3/4+z 9 1/2+x,+y,1/2+z 10 1/2-x,-y,1/2+z 11 3/4-x,1/4+y,3/4+z 12 3/4+x,1/4-y,3/4+z 13 1/2+x,1/2+y,+z 14 1/2-x,1/2-y,+z 15 3/4-x,3/4+y,1/4+z 16 3/4+x,3/4-y,1/4+z _cell_length_a 49.3959 _cell_length_b 38.8737 _cell_length_c 6.9115 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.172293690 0.436927090 0.594375090 C2 C 0.232690970 0.544784200 0.207394010 C3 C 0.203904940 0.348242870 0.294844550 C4 C 0.202960240 0.490821920 0.616607690 C5 C 0.217407220 0.516643400 0.517281130 C6 C 0.223760420 0.291423410 0.495827460 C7 C 0.183891580 0.404926740 0.300012850 C8 C 0.214491550 0.318559430 0.182186990 C9 C 0.217531500 0.517676380 0.313721410 C10 C 0.203834470 0.347867570 0.498476860 C11 C 0.245920400 0.566761890 0.526508620 C12 C 0.203015670 0.492539040 0.210264600 C13 C 0.143934030 0.440904620 0.509095390 C14 C 0.193742540 0.376156800 0.603832110 C15 C 0.172201770 0.438264170 0.218064320 C16 C 0.188904920 0.467317340 0.306963300 C17 C 0.095568880 0.447151510 0.510981140 C18 C 0.188945120 0.466574540 0.511419850 C19 C 0.120185360 0.443612310 0.612326680 C20 C 0.183935670 0.404219300 0.504472330 C21 C 0.069387150 0.451635590 0.198951930 C22 C 0.193748330 0.377292160 0.197424920 C23 C 0.119823520 0.445090780 0.205966770 C24 C 0.143868210 0.441633130 0.304636700 C25 C 0.095221660 0.447914050 0.307398240 C26 C 0.047135880 0.453388090 0.516232080 C27 C 0.224408270 0.290137960 0.300048330 C28 C 0.246870480 0.569216470 0.331146080 C29 C 0.045390420 0.454302240 0.320730400 N1 N 0.213843590 0.319244480 0.593946490 N2 N 0.231716160 0.541410600 0.618701960 N3 N 0.071326110 0.449931810 0.610410680 H1 H 0.172333300 0.436365750 0.752122900 H2 H 0.213773290 0.319030970 0.739656040 H3 H 0.202995030 0.490252750 0.773735000 H4 H 0.231600500 0.540621060 0.764347260 H5 H 0.203516710 0.494040840 0.053693360 H6 H 0.193778030 0.375609120 0.760961970 H7 H 0.172164100 0.438823180 0.060554860 H8 H 0.120231700 0.443049950 0.769454620 H9 H 0.194083450 0.376781920 0.040629520 H10 H 0.118871780 0.445763330 0.049320220 H11 H 0.071622030 0.449379680 0.756077660 H12 H 0.025946340 0.457057970 0.250471700 H13 H 0.258290910 0.589574780 0.262484080 H14 H 0.232383270 0.267755650 0.226624380 H15 H 0.256318830 0.584672820 0.620796050 H16 H 0.231034880 0.270564100 0.585794320 H17 H 0.029535390 0.455332160 0.609071520 O1 O 0.214733380 0.318398050 0.004597270 O2 O 0.068660370 0.452344400 0.021472450 O3 O 0.233055230 0.546115970 0.029970740 #END data_TH1_00707 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 30.9491 _cell_length_b 11.3953 _cell_length_c 20.2069 _cell_angle_alpha 90.0 _cell_angle_beta 119.7762 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.105769210 0.697222650 0.288204410 C2 C 0.241867370 0.533821450 0.188879730 C3 C 0.074181280 0.369242430 0.362168090 C4 C 0.190453260 0.716807800 0.292354150 C5 C 0.222523120 0.674545930 0.266913460 C6 C 0.082343660 0.346264170 0.505286100 C7 C 0.080910130 0.490133210 0.269509830 C8 C 0.062701910 0.253570200 0.383891110 C9 C 0.208362680 0.579147140 0.216104390 C10 C 0.088863910 0.465453780 0.412411620 C11 C 0.300420890 0.687339500 0.267954560 C12 C 0.161660570 0.526308650 0.190944570 C13 C 0.058146560 0.721267870 0.212950500 C14 C 0.099651630 0.574744610 0.391210870 C15 C 0.078715720 0.520758980 0.194297410 C16 C 0.130312980 0.567435410 0.215716780 C17 C -0.012543170 0.831417020 0.121324670 C18 C 0.144985780 0.663309510 0.266737830 C19 C 0.030754540 0.823385580 0.193441360 C20 C 0.095612470 0.586048460 0.320501960 C21 C -0.073203570 0.744073060 -0.006250480 C22 C 0.070393840 0.383531050 0.290297910 C23 C 0.001156700 0.633425100 0.091534990 C24 C 0.043424490 0.625426750 0.161898350 C25 C -0.027614170 0.736623800 0.069954080 C26 C -0.083096260 0.943289550 0.030415320 C27 C 0.068041130 0.250325830 0.459706110 C28 C 0.289082490 0.596031460 0.219152940 C29 C -0.099637240 0.855448210 -0.021604170 N1 N 0.092559700 0.451124620 0.483102300 N2 N 0.268510310 0.726348990 0.291589120 N3 N -0.040933740 0.932859790 0.099932550 H1 H 0.117111020 0.771192040 0.327572590 H2 H 0.103071370 0.520084800 0.518962180 H3 H 0.201736650 0.790482360 0.331569590 H4 H 0.278567280 0.794593490 0.327947280 H5 H 0.151863290 0.453043520 0.151852150 H6 H 0.110950430 0.648448020 0.430405970 H7 H 0.067392960 0.446895410 0.154993570 H8 H 0.042060330 0.897045590 0.232670380 H9 H 0.058996780 0.307781820 0.252932730 H10 H -0.011443910 0.562029460 0.050707230 H11 H -0.030080910 1.000578150 0.136779890 H12 H -0.133140300 0.866382140 -0.076123210 H13 H 0.315126420 0.567224790 0.201516540 H14 H 0.060224500 0.168586150 0.478900860 H15 H 0.335302700 0.734628590 0.291029300 H16 H 0.086512430 0.345534110 0.561772770 H17 H -0.102231900 1.026631690 0.020030400 O1 O 0.049854430 0.168625950 0.340896850 O2 O -0.086970290 0.662377680 -0.051830710 O3 O 0.230206020 0.450722150 0.144602450 #END data_TH1_00708 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,-y,1/2-z 3 -x,1/2+y,1/2-z 4 1/2-x,1/2-y,+z 5 -x,-y,-z 6 1/2-x,+y,1/2+z 7 +x,1/2-y,1/2+z 8 1/2+x,1/2+y,-z _cell_length_a 25.1983 _cell_length_b 9.8255 _cell_length_c 22.0349 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.340763710 0.947340000 0.828778940 C2 C 0.555275000 0.994202440 0.921836500 C3 C 0.252998870 0.973463900 0.996463340 C4 C 0.432915040 1.063720380 0.824677930 C5 C 0.484737510 1.072069280 0.848527690 C6 C 0.168658620 1.154464550 1.010146420 C7 C 0.322424430 0.878895930 0.933739150 C8 C 0.224506860 0.976996600 1.055540390 C9 C 0.500729180 0.986333040 0.896319960 C10 C 0.237969360 1.059253410 0.948283590 C11 C 0.571242030 1.175444220 0.847426150 C12 C 0.464239510 0.891904640 0.920077010 C13 C 0.336868480 0.796619200 0.812355370 C14 C 0.265264450 1.055027550 0.892455690 C15 C 0.369333210 0.787723520 0.917122610 C16 C 0.413643930 0.883616940 0.896858170 C17 C 0.319002280 0.601925380 0.749725620 C18 C 0.398092910 0.970305320 0.848858570 C19 C 0.320320310 0.744311770 0.757552410 C20 C 0.306925770 0.965590740 0.885720140 C21 C 0.333125510 0.364056260 0.789412690 C22 C 0.295736710 0.883156480 0.988195020 C23 C 0.351075900 0.570888020 0.852612410 C24 C 0.352385150 0.709831540 0.860334200 C25 C 0.334350330 0.514370740 0.797136280 C26 C 0.300845170 0.408383570 0.686222350 C27 C 0.181080860 1.074788800 1.058252780 C28 C 0.589133430 1.096058290 0.893323720 C29 C 0.315065550 0.318597150 0.729935930 N1 N 0.195896350 1.148022250 0.956556090 N2 N 0.520730020 1.164918290 0.825250370 N3 N 0.302555390 0.546013420 0.695184160 H1 H 0.328786860 1.014255080 0.791747520 H2 H 0.185209490 1.209313420 0.922020710 H3 H 0.420968460 1.130356570 0.787793220 H4 H 0.509201470 1.226169560 0.791056650 H5 H 0.477771460 0.827375420 0.956856280 H6 H 0.253348690 1.121661270 0.855556990 H7 H 0.381290870 0.720917510 0.954101300 H8 H 0.308389720 0.810992420 0.720676900 H9 H 0.306324540 0.818457980 1.026158570 H10 H 0.362630720 0.500753010 0.888214050 H11 H 0.291590460 0.608852270 0.661322340 H12 H 0.313272590 0.210274270 0.721455310 H13 H 0.629323110 1.106834630 0.909872690 H14 H 0.158774680 1.082286500 1.100053880 H15 H 0.595811960 1.251633500 0.825681500 H16 H 0.136539030 1.227684890 1.011310020 H17 H 0.287332290 0.376531080 0.641770910 O1 O 0.237016850 0.903044120 1.098097980 O2 O 0.346334830 0.286016940 0.830206220 O3 O 0.569969410 0.920372800 0.963514370 #END data_TH1_00709 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 10.8867 _cell_length_b 17.6024 _cell_length_c 24.8161 _cell_angle_alpha 90.0 _cell_angle_beta 140.9424 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.434562510 0.870829540 0.770681640 C2 C -0.300757860 0.997701210 0.448072120 C3 C 0.307938220 0.842013600 0.896586480 C4 C 0.144009790 0.867792750 0.605096010 C5 C -0.034428330 0.900221430 0.527992680 C6 C 0.374845200 0.704275670 0.971628990 C7 C 0.318666470 0.916979900 0.818773650 C8 C 0.260923400 0.836142710 0.938917550 C9 C -0.112714550 0.963020970 0.528970040 C10 C 0.384585790 0.779682730 0.894180520 C11 C -0.308835440 0.900895160 0.374203060 C12 C -0.010374290 0.993123320 0.608097750 C13 C 0.570195540 0.939654230 0.816140560 C14 C 0.428663060 0.785894690 0.853874950 C15 C 0.292987310 0.986878410 0.774236120 C16 C 0.163796130 0.961544790 0.683414080 C17 C 0.857181800 1.011635640 0.892368050 C18 C 0.240809830 0.898492770 0.681533780 C19 C 0.749749920 0.943487640 0.852642320 C20 C 0.395585550 0.853952000 0.816814710 C21 C 0.894309410 1.147027130 0.936469000 C22 C 0.275741240 0.910813540 0.858144160 C23 C 0.598422590 1.069197780 0.856893230 C24 C 0.493368360 1.002730190 0.818096860 C25 C 0.782349420 1.074864650 0.894758520 C26 C 1.145855070 1.082676070 0.968686570 C27 C 0.300904800 0.761981300 0.976201820 C28 C -0.392070210 0.961269890 0.370658520 C29 C 1.082352470 1.145513090 0.973209540 N1 N 0.416107950 0.712048840 0.932064460 N2 N -0.135493900 0.870709140 0.450025820 N3 N 1.038234330 1.017377330 0.929692580 H1 H 0.493905280 0.822180140 0.769191360 H2 H 0.470964550 0.667522800 0.930268200 H3 H 0.203168210 0.819332560 0.603640410 H4 H -0.079213190 0.825770360 0.449477590 H5 H -0.074529110 1.041471540 0.606675670 H6 H 0.487774650 0.737451230 0.852374630 H7 H 0.233725630 1.035450420 0.775723720 H8 H 0.808823470 0.895017070 0.851151770 H9 H 0.216607130 0.957730470 0.861095120 H10 H 0.544900380 1.118873980 0.859817220 H11 H 1.091497880 0.972064340 0.927908070 H12 H 1.170919760 1.196321130 1.004510130 H13 H -0.529365690 0.983852680 0.309657000 H14 H 0.269771210 0.754050500 1.007948540 H15 H -0.374476260 0.873095020 0.317387850 H16 H 0.405495510 0.648794870 0.998943730 H17 H 1.285104280 1.080481710 0.995600910 O1 O 0.193954020 0.889831310 0.941671570 O2 O 0.831604030 1.202775850 0.939243280 O3 O -0.371448700 1.052452910 0.447582210 #END data_TH1_00710 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 +x,-y,1/2+z 3 1/2+x,1/2+y,+z 4 1/2+x,1/2-y,1/2+z _cell_length_a 16.6406 _cell_length_b 15.5263 _cell_length_c 11.2709 _cell_angle_alpha 90.0 _cell_angle_beta 66.8397 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.181785040 0.868134710 0.099114640 C2 C -0.160475080 1.014309570 0.389331430 C3 C 0.106605300 0.612368280 0.033509380 C4 C 0.070263650 0.991326810 0.130917050 C5 C -0.013525000 1.024767820 0.203899890 C6 C 0.169760050 0.539762890 -0.212482790 C7 C 0.101869910 0.732575160 0.172139870 C8 C 0.077942680 0.523879420 0.018000740 C9 C -0.071951660 0.979680360 0.311630200 C10 C 0.164336650 0.658881460 -0.073142660 C11 C -0.120439260 1.136667380 0.239446160 C12 C -0.045621290 0.900568840 0.345682530 C13 C 0.218070650 0.854023310 0.202811310 C14 C 0.191093580 0.742746490 -0.057310190 C15 C 0.075016390 0.783530270 0.297801870 C16 C 0.036129470 0.867830150 0.274560800 C17 C 0.321845050 0.863048270 0.301914710 C18 C 0.094175530 0.913761430 0.166598010 C19 C 0.298106210 0.881461370 0.197510790 C20 C 0.159876070 0.778582980 0.064233750 C21 C 0.289038470 0.797538440 0.520690960 C22 C 0.075828350 0.650727230 0.156505230 C23 C 0.183371790 0.790149270 0.412608290 C24 C 0.160094590 0.808058480 0.310795700 C25 C 0.264717910 0.817332010 0.410020900 C26 C 0.426727310 0.872826610 0.399370110 C27 C 0.114437490 0.491587100 -0.114046180 C28 C -0.179706540 1.096599670 0.344019360 C29 C 0.374882530 0.829174690 0.506106140 N1 N 0.194512230 0.620964410 -0.194065540 N2 N -0.039627140 1.102595990 0.170603470 N3 N 0.401858830 0.889709370 0.299633520 H1 H 0.226540330 0.903598790 0.015822290 H2 H 0.235817010 0.654362560 -0.270242600 H3 H 0.114862440 1.026629540 0.047942320 H4 H 0.002282470 1.134745410 0.093479110 H5 H -0.092113410 0.867438250 0.429108870 H6 H 0.235672120 0.778095730 -0.140247820 H7 H 0.030325850 0.748116780 0.380962190 H8 H 0.342673050 0.916779910 0.114527160 H9 H 0.031465880 0.613234350 0.236636360 H10 H 0.140879080 0.755088920 0.497202230 H11 H 0.442633270 0.922410860 0.222182760 H12 H 0.396421580 0.816821140 0.583397760 H13 H -0.243123170 1.125210780 0.396478620 H14 H 0.096081000 0.427540720 -0.131729730 H15 H -0.133543350 1.197822250 0.204363740 H16 H 0.197526900 0.516867550 -0.311194170 H17 H 0.490690100 0.896823280 0.386816870 O1 O 0.027630360 0.482289620 0.109780350 O2 O 0.240151140 0.757736310 0.615793500 O3 O -0.212366190 0.975956950 0.483557620 #END data_TH1_00711 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 9.0798 _cell_length_b 31.1558 _cell_length_c 10.5045 _cell_angle_alpha 90.0 _cell_angle_beta 66.9155 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.649365280 0.354910830 0.018419530 C2 C 0.632249520 0.520560760 0.275689290 C3 C 1.053791980 0.298241660 0.073648020 C4 C 0.488101410 0.412993880 0.194182360 C5 C 0.488734820 0.453416650 0.254324010 C6 C 1.035354130 0.216804720 0.188812320 C7 C 0.926890510 0.355860100 0.000536080 C8 C 1.197922260 0.280697800 0.089583460 C9 C 0.630129140 0.477889450 0.213013590 C10 C 0.910753130 0.274466360 0.115503640 C11 C 0.346866520 0.508743060 0.415368130 C12 C 0.771280150 0.461458480 0.110641450 C13 C 0.716394690 0.365914250 -0.135610610 C14 C 0.774815730 0.291416680 0.099886030 C15 C 0.912297800 0.399508770 -0.059746990 C16 C 0.770887790 0.422011520 0.051833310 C17 C 0.727822960 0.367202170 -0.367875510 C18 C 0.628076140 0.397762200 0.094248610 C19 C 0.650529660 0.354423480 -0.228528620 C20 C 0.783990550 0.331648510 0.042985330 C21 C 0.952720820 0.404997680 -0.558266820 C22 C 1.059450270 0.339264070 0.015852860 C23 C 0.934525420 0.402591570 -0.314199780 C24 C 0.859256480 0.390145860 -0.178156760 C25 C 0.870145260 0.391339590 -0.411594070 C26 C 0.736935190 0.368085740 -0.599774600 C27 C 1.176456770 0.237972340 0.150719840 C28 C 0.478616570 0.533876350 0.380358990 C29 C 0.873981740 0.391308410 -0.648550470 N1 N 0.905545170 0.234105710 0.172350050 N2 N 0.350020730 0.469665230 0.355115440 N3 N 0.664755270 0.356172420 -0.463957380 H1 H 0.539146560 0.336214780 0.051191490 H2 H 0.803073950 0.217149730 0.202225760 H3 H 0.378342700 0.394360190 0.226798690 H4 H 0.248989390 0.452098600 0.384522050 H5 H 0.878124130 0.481078160 0.081127420 H6 H 0.665003790 0.272805650 0.132514990 H7 H 1.022352460 0.418175180 -0.092460900 H8 H 0.540747760 0.335798190 -0.195853270 H9 H 1.171327640 0.356749970 -0.015336140 H10 H 1.044221940 0.421182580 -0.351133080 H11 H 0.562909670 0.338899800 -0.432447770 H12 H 0.928205600 0.400235970 -0.756597530 H13 H 0.472276450 0.564642530 0.429929270 H14 H 1.276992810 0.223420460 0.165095140 H15 H 0.231716720 0.518095630 0.492859510 H16 H 1.017152200 0.185049270 0.234384660 H17 H 0.676722660 0.357628740 -0.665266040 O1 O 1.323725920 0.300931440 0.053758360 O2 O 1.076931940 0.426041960 -0.598424140 O3 O 0.754318240 0.542377780 0.241103760 #END data_TH1_00712 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,1/2+z 3 1/2-x,1/2+y,1/2+z 4 1/2+x,1/2-y,+z _cell_length_a 10.8367 _cell_length_b 15.2919 _cell_length_c 17.447 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.541392310 0.503501860 0.813685240 C2 C 1.013777530 0.331456640 0.854501230 C3 C 0.410745340 0.367240820 0.612972090 C4 C 0.694918020 0.422100000 0.902298270 C5 C 0.810567160 0.380761440 0.909956650 C6 C 0.176334750 0.292374220 0.608249430 C7 C 0.565705260 0.448428960 0.682529960 C8 C 0.371772000 0.321261330 0.541879120 C9 C 0.891582140 0.374889770 0.847111710 C10 C 0.331597280 0.373139270 0.676725970 C11 C 0.957722320 0.304752830 0.988745970 C12 C 0.855602890 0.410892450 0.776327130 C13 C 0.578135860 0.593056760 0.782307410 C14 C 0.369510170 0.416910170 0.743844150 C15 C 0.689440260 0.493505460 0.696641490 C16 C 0.742763180 0.451259560 0.768745650 C17 C 0.582792600 0.749810460 0.774587470 C18 C 0.662276730 0.456717050 0.832312760 C19 C 0.540177970 0.672826100 0.810333130 C20 C 0.485319820 0.453884680 0.746145980 C21 C 0.708464920 0.826102980 0.673053750 C22 C 0.528543080 0.405685530 0.617068340 C23 C 0.700079090 0.662882450 0.683899020 C24 C 0.658575600 0.587676920 0.718711980 C25 C 0.662921340 0.745366510 0.711217040 C26 C 0.586112420 0.906873840 0.767892880 C27 C 0.247872060 0.284353270 0.544981050 C28 C 1.039873920 0.296896080 0.930646390 C29 C 0.663216110 0.907181070 0.706794540 N1 N 0.215727760 0.335238870 0.672525970 N2 N 0.846214850 0.345252400 0.979539490 N3 N 0.546372120 0.831075240 0.801339900 H1 H 0.479329090 0.507688600 0.862748700 H2 H 0.159245490 0.339539620 0.718211020 H3 H 0.633069050 0.426282160 0.951153920 H4 H 0.788098110 0.349524040 1.024428830 H5 H 0.920044260 0.405289970 0.729060760 H6 H 0.307721850 0.421096650 0.792729200 H7 H 0.751405930 0.489318580 0.647650830 H8 H 0.478351190 0.676973380 0.859201910 H9 H 0.587273380 0.400005380 0.567020120 H10 H 0.761802700 0.661680230 0.635017600 H11 H 0.489032250 0.834101020 0.846690150 H12 H 0.693009200 0.968255800 0.681597950 H13 H 1.127363500 0.264481650 0.939740470 H14 H 0.214065670 0.250035120 0.495009200 H15 H 0.975486990 0.279506620 1.045693860 H16 H 0.084071900 0.265396690 0.611618470 H17 H 0.551541290 0.966437320 0.793735830 O1 O 0.439446810 0.315393540 0.485695810 O2 O 0.778336020 0.823599600 0.617721620 O3 O 1.085690270 0.325648740 0.800382110 #END data_TH1_00713 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,1/2+y,1/2-z 4 1/2-x,-y,1/2+z _cell_length_a 22.9402 _cell_length_b 6.9193 _cell_length_c 21.2199 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.826998270 0.197438680 0.146803960 C2 C 0.968215510 -0.189943250 0.335037330 C3 C 0.662199390 -0.086143470 0.178994150 C4 C 0.898944270 0.219204800 0.240593950 C5 C 0.932708050 0.119791000 0.285672240 C6 C 0.559826380 0.124341510 0.196236500 C7 C 0.766008280 -0.090828850 0.160029240 C8 C 0.606941770 -0.193441540 0.189860560 C9 C 0.932781500 -0.083526330 0.287716640 C10 C 0.663175750 0.117183500 0.177373800 C11 C 0.999528050 0.128602660 0.372952550 C12 C 0.898629580 -0.186651060 0.244082010 C13 C 0.848213170 0.106763870 0.085302070 C14 C 0.715823980 0.217433830 0.167024750 C15 C 0.826369280 -0.178418730 0.149594780 C16 C 0.865647260 -0.089866520 0.200054320 C17 C 0.884637900 0.099266160 -0.020764220 C18 C 0.865967460 0.114343770 0.198508540 C19 C 0.866289500 0.205259430 0.032407250 C20 C 0.766384370 0.113381150 0.158508520 C21 C 0.903775050 -0.217450690 -0.075692210 C22 C 0.714581780 -0.188430830 0.170133060 C23 C 0.865809140 -0.200661910 0.034845450 C24 C 0.847883360 -0.097451590 0.086783570 C25 C 0.884522830 -0.104129260 -0.019906360 C26 C 0.921108090 0.095117030 -0.127009330 C27 C 0.555874500 -0.070858350 0.198341600 C28 C 1.001548160 -0.066539270 0.377460820 C29 C 0.922059800 -0.100478410 -0.129282050 N1 N 0.611557060 0.217450560 0.186111650 N2 N 0.966349470 0.220886730 0.328683050 N3 N 0.903071610 0.193869410 -0.074714360 H1 H 0.827259940 0.354996730 0.145636090 H2 H 0.612356710 0.362932010 0.184932840 H3 H 0.899191000 0.376143380 0.239415570 H4 H 0.966228680 0.366359390 0.327136780 H5 H 0.899626370 -0.343041000 0.246893960 H6 H 0.716105600 0.374372700 0.165857800 H7 H 0.826104530 -0.335738200 0.150764430 H8 H 0.866541140 0.362199960 0.031257980 H9 H 0.712367610 -0.344852570 0.171644660 H10 H 0.866231680 -0.357296690 0.034003220 H11 H 0.903117550 0.339411510 -0.075224230 H12 H 0.936562280 -0.174419950 -0.171361470 H13 H 1.028225740 -0.135280450 0.413008330 H14 H 0.514300480 -0.140261330 0.206445070 H15 H 1.023988970 0.222629720 0.404038250 H16 H 0.522375140 0.217767530 0.202430680 H17 H 0.934526640 0.184426880 -0.166342700 O1 O 0.605191420 -0.370678720 0.191454520 O2 O 0.903976390 -0.394847800 -0.075879200 O3 O 0.968848420 -0.367156820 0.337594680 #END data_TH1_00714 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,1/2+y,1/2-z 4 1/2-x,-y,1/2+z _cell_length_a 10.3153 _cell_length_b 19.0491 _cell_length_c 13.4246 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.087935220 0.599608820 0.343787120 C2 C 0.559344550 0.628352420 0.111934330 C3 C -0.105964570 0.439128290 0.172894640 C4 C 0.338783960 0.603075590 0.337236060 C5 C 0.451175360 0.610289130 0.278340560 C6 C -0.206020790 0.319065440 0.263338340 C7 C 0.006516040 0.549871790 0.187326930 C8 C -0.171646510 0.385971540 0.109388080 C9 C 0.441507210 0.620670540 0.174802960 C10 C -0.094168790 0.429449770 0.276438790 C11 C 0.683696570 0.614048320 0.266432730 C12 C 0.317898770 0.623762730 0.130667830 C13 C 0.012860160 0.666115870 0.317040200 C14 C -0.031708840 0.480207360 0.335941880 C15 C 0.067424400 0.618744350 0.152569470 C16 C 0.208099280 0.616730140 0.188031900 C17 C -0.107286970 0.772103980 0.346307130 C18 C 0.219166270 0.606332980 0.291929620 C19 C -0.040619780 0.713012330 0.383410900 C20 C 0.017700240 0.539510440 0.291223920 C21 C -0.189199390 0.845230000 0.203033070 C22 C -0.054481970 0.500276970 0.129369120 C23 C -0.063419270 0.734252650 0.177077870 C24 C 0.001676600 0.676547470 0.213156350 C25 C -0.119120710 0.783109640 0.243033120 C26 C -0.227442980 0.878062610 0.377324190 C27 C -0.220622130 0.325149840 0.163445240 C28 C 0.681184160 0.624137100 0.166580860 C29 C -0.242319760 0.891727680 0.278976130 N1 N -0.144925230 0.369219030 0.319060140 N2 N 0.572950320 0.607252100 0.321561260 N3 N -0.162214170 0.820269670 0.411034650 H1 H 0.096533800 0.591584060 0.423944080 H2 H -0.136377100 0.362402190 0.393163100 H3 H 0.347305340 0.595079400 0.417080420 H4 H 0.579639960 0.599816090 0.395657150 H5 H 0.313744160 0.631800530 0.050794170 H6 H -0.023121010 0.472236310 0.415787180 H7 H 0.058839730 0.626751320 0.072532530 H8 H -0.032044840 0.705001080 0.463248850 H9 H -0.065149680 0.506167290 0.049475210 H10 H -0.074234840 0.744219090 0.098014520 H11 H -0.153630040 0.812290320 0.484901140 H12 H -0.294467010 0.937903750 0.254645730 H13 H 0.770504530 0.629319960 0.125033330 H14 H -0.269427940 0.284553980 0.121420960 H15 H 0.773255740 0.610786830 0.308304010 H16 H -0.241752750 0.274275050 0.304775850 H17 H -0.266212720 0.911990100 0.434814330 O1 O -0.182878100 0.393439590 0.018979860 O2 O -0.200602470 0.855741280 0.113249080 O3 O 0.552944300 0.637415550 0.021541620 #END data_TH1_00715 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,+z 3 1/4-x,1/4+y,1/4+z 4 1/4+x,1/4-y,1/4+z 5 +x,1/2+y,1/2+z 6 -x,1/2-y,1/2+z 7 1/4-x,3/4+y,3/4+z 8 1/4+x,3/4-y,3/4+z 9 1/2+x,+y,1/2+z 10 1/2-x,-y,1/2+z 11 3/4-x,1/4+y,3/4+z 12 3/4+x,1/4-y,3/4+z 13 1/2+x,1/2+y,+z 14 1/2-x,1/2-y,+z 15 3/4-x,3/4+y,1/4+z 16 3/4+x,3/4-y,1/4+z _cell_length_a 31.549 _cell_length_b 11.0745 _cell_length_c 33.5573 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.545816780 0.780627420 0.449537240 C2 C 0.448506740 0.697868640 0.593592700 C3 C 0.575385150 0.412592170 0.417908340 C4 C 0.477623620 0.818378510 0.490659000 C5 C 0.454930120 0.796107400 0.526102860 C6 C 0.560325010 0.324200860 0.341431080 C7 C 0.572604830 0.577930120 0.464776560 C8 C 0.586363740 0.284770830 0.409096370 C9 C 0.472141110 0.721995840 0.556089280 C10 C 0.557772280 0.487902190 0.388458370 C11 C 0.392526790 0.826959490 0.565981390 C12 C 0.512399230 0.670240280 0.550233870 C13 C 0.587875350 0.828609570 0.465602880 C14 C 0.547489300 0.608977010 0.397144230 C15 C 0.578332280 0.643297530 0.504500920 C16 C 0.534592930 0.691872910 0.515659180 C17 C 0.646926140 0.964268530 0.471473420 C18 C 0.516947310 0.766478910 0.485782980 C19 C 0.608061490 0.932627910 0.453546500 C20 C 0.554936410 0.652597680 0.434929320 C21 C 0.705848150 0.923248350 0.520365510 C22 C 0.582623030 0.459783940 0.456244620 C23 C 0.643494570 0.785066100 0.512933050 C24 C 0.605561260 0.754039210 0.495467970 C25 C 0.664880770 0.890805120 0.501247000 C26 C 0.705773790 1.101332800 0.476855160 C27 C 0.577327690 0.247052140 0.368362650 C28 C 0.407248620 0.756636780 0.595963120 C29 C 0.724744800 1.034724640 0.505625730 N1 N 0.550684360 0.441204860 0.350759020 N2 N 0.415301010 0.846892500 0.531945260 N3 N 0.668046850 1.068266420 0.460031110 H1 H 0.532185460 0.838191080 0.426495980 H2 H 0.538079740 0.495252910 0.329732280 H3 H 0.464056890 0.875707600 0.467700100 H4 H 0.403046160 0.899886170 0.510448700 H5 H 0.524764190 0.613615220 0.573879740 H6 H 0.533910810 0.666348040 0.374202860 H7 H 0.591941320 0.585813110 0.527506090 H8 H 0.594476470 0.989941500 0.430592960 H9 H 0.596219310 0.399495100 0.478249660 H10 H 0.658149190 0.730444780 0.535927020 H11 H 0.655142080 1.120697450 0.438721260 H12 H 0.754602700 1.063286570 0.518351510 H13 H 0.388470020 0.742597160 0.622526570 H14 H 0.584603390 0.154983950 0.360069300 H15 H 0.361963020 0.871361290 0.567208680 H16 H 0.553393560 0.297818640 0.311039690 H17 H 0.719330160 1.184383840 0.465530630 O1 O 0.601734060 0.217663620 0.434369390 O2 O 0.722025170 0.860366410 0.546366410 O3 O 0.462964200 0.633482140 0.620083380 #END data_TH1_00716 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,1/2+y,1/2-z 4 1/2-x,-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,1/2-y,1/2+z 8 1/2+x,+y,1/2-z _cell_length_a 32.7914 _cell_length_b 13.3875 _cell_length_c 11.0052 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.365680350 0.076823900 0.365446180 C2 C 0.300262850 0.468831710 0.254507160 C3 C 0.487314080 0.159161740 0.476193800 C4 C 0.308468460 0.208282680 0.392823050 C5 C 0.293567130 0.304134760 0.363705770 C6 C 0.520592500 0.091098000 0.694065570 C7 C 0.430740630 0.163825050 0.335759340 C8 C 0.529435710 0.190517290 0.508604300 C9 C 0.315672960 0.367598100 0.285871420 C10 C 0.464542060 0.096510080 0.553291930 C11 C 0.241665460 0.429859420 0.384833500 C12 C 0.352945670 0.334092300 0.237340880 C13 C 0.372234560 0.031492780 0.239564890 C14 C 0.424627550 0.067233420 0.521637590 C15 C 0.407127130 0.192687900 0.221368740 C16 C 0.367537310 0.240566210 0.265662970 C17 C 0.367200110 -0.091285490 0.081196400 C18 C 0.345035120 0.177572090 0.343935790 C19 C 0.358491550 -0.060356630 0.200887890 C20 C 0.408202700 0.100877530 0.413995310 C21 C 0.398961670 -0.061170030 -0.124139370 C22 C 0.469694090 0.192319530 0.366800290 C23 C 0.403221050 0.064096590 0.044440870 C24 C 0.394752020 0.094404340 0.161231930 C25 C 0.389592270 -0.029354300 0.002271390 C26 C 0.361795380 -0.215280920 -0.076099300 C27 C 0.544112360 0.151149180 0.624072410 C28 C 0.261396510 0.494515460 0.310643670 C29 C 0.383158440 -0.159376390 -0.156535030 N1 N 0.481962710 0.064001570 0.660888940 N2 N 0.256901320 0.337321670 0.411349680 N3 N 0.353831270 -0.183215240 0.039448270 H1 H 0.348306880 0.028256190 0.425847370 H2 H 0.465613770 0.019175930 0.715917050 H3 H 0.291173460 0.159883100 0.452986390 H4 H 0.241135910 0.291789990 0.467027820 H5 H 0.369231000 0.384728290 0.177731970 H6 H 0.407310790 0.018857450 0.581773600 H7 H 0.424475790 0.241185650 0.161066750 H8 H 0.341189360 -0.108718540 0.261077690 H9 H 0.488017800 0.240469360 0.309438700 H10 H 0.420385050 0.110017030 -0.018535780 H11 H 0.337814420 -0.227408490 0.096077150 H12 H 0.388963730 -0.186833080 -0.247328260 H13 H 0.248550090 0.567226350 0.291418910 H14 H 0.574563690 0.171259360 0.652832540 H15 H 0.212767550 0.447610390 0.427342600 H16 H 0.530970300 0.061138560 0.780105960 H17 H 0.349816020 -0.288396220 -0.098515770 O1 O 0.549777850 0.245123440 0.442618050 O2 O 0.418451150 -0.008262430 -0.194324240 O3 O 0.319092320 0.525280920 0.186851030 #END data_TH1_00717 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 6.9205 _cell_length_b 17.5311 _cell_length_c 33.1257 _cell_angle_alpha 90.0 _cell_angle_beta 130.1603 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.015077960 0.397642950 0.164509250 C2 C 0.197803090 0.400166870 0.361750660 C3 C -0.509181530 0.585358610 0.084765120 C4 C 0.332839120 0.399009570 0.266806590 C5 C 0.369575420 0.399616740 0.313914260 C6 C -0.436673390 0.702864870 0.039038240 C7 C -0.367717350 0.466693590 0.133194490 C8 C -0.697569240 0.648260990 0.057897310 C9 C 0.161401350 0.399536390 0.312334730 C10 C -0.298402230 0.584719720 0.087229000 C11 C 0.653118520 0.400930850 0.408869200 C12 C -0.084588210 0.398848100 0.263005090 C13 C -0.153911370 0.327735040 0.136268270 C14 C -0.120968500 0.524775420 0.112802190 C15 C -0.372878840 0.397488300 0.160510650 C16 C -0.120803390 0.398258070 0.216987640 C17 C -0.290392660 0.208507060 0.089614080 C18 C 0.089889850 0.398340670 0.219128730 C19 C -0.115525590 0.269170410 0.114423410 C20 C -0.156881730 0.466739800 0.135384230 C21 C -0.686794070 0.144024670 0.061105970 C22 C -0.540707080 0.525245410 0.108216110 C23 C -0.535210610 0.268355200 0.109852950 C24 C -0.364743140 0.327611880 0.134080390 C25 C -0.501124850 0.207689100 0.087164670 C26 C -0.423626920 0.089120450 0.042920370 C27 C -0.643279800 0.706922140 0.035263770 C28 C 0.461319120 0.400889630 0.410119670 C29 C -0.630037900 0.084854950 0.039204670 N1 N -0.267877160 0.643956990 0.064116080 N2 N 0.611431040 0.400313050 0.362517680 N3 N -0.257354380 0.148731120 0.067247080 H1 H 0.177708250 0.397711360 0.166185590 H2 H -0.116922860 0.643383620 0.065925560 H3 H 0.494778420 0.399079860 0.268458550 H4 H 0.760108660 0.400373680 0.363554570 H5 H -0.240832850 0.398812550 0.263131720 H6 H 0.041052520 0.524819740 0.114481840 H7 H -0.535262500 0.397426220 0.158837100 H8 H 0.046477010 0.269258510 0.116096880 H9 H -0.704928640 0.527407060 0.105635700 H10 H -0.699327110 0.266041740 0.107304260 H11 H -0.106437430 0.149433900 0.069045000 H12 H -0.758092640 0.036943110 0.019703360 H13 H 0.500445760 0.401392080 0.447437180 H14 H -0.773338600 0.754280820 0.015166410 H15 H 0.850029780 0.401452330 0.444384710 H16 H -0.393227610 0.745893090 0.022473950 H17 H -0.378369660 0.045720800 0.026894110 O1 O -0.882539070 0.649858950 0.055340490 O2 O -0.871758450 0.142280000 0.058547890 O3 O 0.018750680 0.400132680 0.361201940 #END data_TH1_00718 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,-z _cell_length_a 12.5359 _cell_length_b 10.2974 _cell_length_c 12.538 _cell_angle_alpha 90.0 _cell_angle_beta 51.8801 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.984668090 0.419614240 0.068971490 C2 C 1.416409860 0.777777410 -0.087538520 C3 C 0.650111100 0.687987310 0.252193220 C4 C 1.225839640 0.508873060 -0.116038410 C5 C 1.328415370 0.597409060 -0.150205960 C6 C 0.480663470 0.691699990 0.178862440 C7 C 0.842662570 0.596227420 0.225501460 C8 C 0.536706990 0.783100540 0.319559330 C9 C 1.308969230 0.683986260 -0.052693580 C10 C 0.672115620 0.601398210 0.153494980 C11 C 1.551361810 0.685255350 -0.316646360 C12 C 1.185498630 0.681079040 0.079717910 C13 C 0.957867320 0.349800930 0.190932600 C14 C 0.779958170 0.511596440 0.090283110 C15 C 0.946188820 0.578632020 0.251075290 C16 C 1.085269290 0.594738130 0.113246430 C17 C 0.927135210 0.168355660 0.327764100 C18 C 1.106102910 0.508309320 0.014360230 C19 C 0.953224280 0.217381430 0.208683620 C20 C 0.863634770 0.509802060 0.126548960 C21 C 0.878537200 0.202704340 0.553108670 C22 C 0.737351810 0.683805280 0.287094640 C23 C 0.911507040 0.388116100 0.406075600 C24 C 0.936950390 0.436139820 0.289919230 C25 C 0.906130600 0.253272430 0.427127810 C26 C 0.896675980 -0.014766090 0.463173470 C27 C 0.453931270 0.777546720 0.274459770 C28 C 1.539174730 0.771019170 -0.227783400 C29 C 0.875599680 0.061506040 0.562615430 N1 N 0.586096450 0.605745590 0.119355340 N2 N 1.450016430 0.600516370 -0.280438130 N3 N 0.921770490 0.035701970 0.348766340 H1 H 1.000796400 0.352958920 -0.007367610 H2 H 0.602027750 0.543697960 0.048709450 H3 H 1.241861330 0.442465460 -0.192048050 H4 H 1.463708850 0.538485970 -0.350050390 H5 H 1.173675990 0.748977640 0.152426560 H6 H 0.796062240 0.445184400 0.014237910 H7 H 0.930081350 0.645193990 0.327295570 H8 H 0.969284800 0.151014390 0.132628380 H9 H 0.717700510 0.751736190 0.363436340 H10 H 0.894897120 0.450899040 0.484484550 H11 H 0.936828550 -0.024879950 0.277535290 H12 H 0.855972050 0.018636180 0.651950970 H13 H 1.621195760 0.836838650 -0.259527260 H14 H 0.369742310 0.844345770 0.319649990 H15 H 1.641774770 0.678800680 -0.421211250 H16 H 0.420307850 0.686139410 0.144081160 H17 H 0.894883170 -0.119819530 0.468444100 O1 O 0.515870580 0.859416830 0.405819600 O2 O 0.859913800 0.275152080 0.640955900 O3 O 1.401382290 0.854067060 -0.003972240 #END data_TH1_00719 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 16.4926 _cell_length_b 11.6794 _cell_length_c 13.1547 _cell_angle_alpha 90.0 _cell_angle_beta 88.47 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.258582800 0.428735510 0.721360320 C2 C 0.549739500 0.211925820 0.556201310 C3 C 0.092158650 0.144511870 0.708120540 C4 C 0.411275470 0.382308620 0.737244440 C5 C 0.480759470 0.328475500 0.694659160 C6 C -0.002793000 0.079660870 0.876907710 C7 C 0.192998820 0.270576170 0.632538670 C8 C 0.036078970 0.045700970 0.698082930 C9 C 0.476865580 0.269021280 0.601849170 C10 C 0.097546820 0.204446100 0.800519170 C11 C 0.622394650 0.281941350 0.704239310 C12 C 0.402533860 0.263953490 0.551947020 C13 C 0.232488810 0.505289940 0.633934580 C14 C 0.150927510 0.298031620 0.809170670 C15 C 0.249774210 0.319374030 0.549731940 C16 C 0.334654710 0.316439300 0.593398980 C17 C 0.191366980 0.678773300 0.551981020 C18 C 0.339393980 0.375874940 0.686645370 C19 C 0.214671530 0.620296580 0.640309360 C20 C 0.197819540 0.330033910 0.725764100 C21 C 0.161843630 0.681435470 0.364971320 C22 C 0.140861770 0.179259050 0.624233860 C23 C 0.204937530 0.503141950 0.454525960 C24 C 0.227689340 0.445927980 0.540657560 C25 C 0.186349950 0.620673510 0.458620670 C26 C 0.150249780 0.853473060 0.471450550 C27 C -0.010898780 0.018425010 0.790333710 C28 C 0.622782430 0.223448860 0.615321790 C29 C 0.144228550 0.802727710 0.379378940 N1 N 0.049543900 0.170049810 0.882941800 N2 N 0.553988590 0.333293850 0.743605410 N3 N 0.173030840 0.794433870 0.555781260 H1 H 0.262274680 0.474574810 0.793308590 H2 H 0.053496700 0.213058330 0.948981460 H3 H 0.414925750 0.427973830 0.808910330 H4 H 0.556634560 0.375875720 0.810007900 H5 H 0.401537040 0.217517580 0.480641900 H6 H 0.154625390 0.343716280 0.880821460 H7 H 0.246086780 0.273596060 0.477896580 H8 H 0.218349700 0.665928840 0.711988590 H9 H 0.135291840 0.131358750 0.554184110 H10 H 0.200488620 0.460882210 0.381520010 H11 H 0.176660190 0.835835110 0.622663770 H12 H 0.126036330 0.851766440 0.314076330 H13 H 0.677897220 0.183747840 0.586164350 H14 H -0.052837740 -0.052656530 0.787970820 H15 H 0.676055560 0.291428040 0.749200580 H16 H -0.037168540 0.060677080 0.946176240 H17 H 0.137412930 0.943462060 0.483621590 O1 O 0.030520760 -0.007668890 0.618185530 O2 O 0.157085450 0.632290970 0.282864240 O3 O 0.547574180 0.159645140 0.475371220 #END data_TH1_00720 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,-z _cell_length_a 8.8718 _cell_length_b 10.8527 _cell_length_c 18.1421 _cell_angle_alpha 90.3293 _cell_angle_beta 60.1578 _cell_angle_gamma 64.1867 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.525013720 0.852359980 0.695920100 C2 C 0.366257300 0.751222800 1.033997500 C3 C 1.143794420 0.745668350 0.567410930 C4 C 0.394106690 0.731954510 0.817175740 C5 C 0.357709200 0.709894340 0.899590950 C6 C 1.440961320 0.556052150 0.397993730 C7 C 0.795376130 0.871340950 0.690838210 C8 C 1.354013220 0.713816080 0.527145470 C9 C 0.403987530 0.773704570 0.947023110 C10 C 1.094648290 0.681962910 0.521452590 C11 C 0.238800650 0.601534940 1.014885090 C12 C 0.487304190 0.860040500 0.911052210 C13 C 0.410832880 1.015197430 0.719352940 C14 C 0.894792630 0.712961360 0.560271750 C15 C 0.611915220 0.971508420 0.782265740 C16 C 0.522938650 0.881685630 0.830622490 C17 C 0.181997570 1.246420220 0.725477040 C18 C 0.475759750 0.816986540 0.783670970 C19 C 0.274722140 1.096462360 0.698890450 C20 C 0.748047340 0.806643130 0.643966320 C21 C 0.130774840 1.470341250 0.800612160 C22 C 0.990518340 0.840964340 0.652844200 C23 C 0.367319690 1.226384030 0.792168080 C24 C 0.457973640 1.080009750 0.766268720 C25 C 0.227602760 1.312305430 0.772231710 C26 C -0.047905380 1.476902390 0.730822040 C27 C 1.498289180 0.613609280 0.438561510 C28 C 0.279804160 0.659704140 1.063832610 C29 C -0.010775410 1.546939880 0.775910650 N1 N 1.245811400 0.588220980 0.437388290 N2 N 0.275774980 0.624958020 0.935146790 N3 N 0.044457660 1.331249900 0.705943230 H1 H 0.488593430 0.802407910 0.659722630 H2 H 1.210305880 0.542762090 0.404623590 H3 H 0.357857320 0.682215050 0.781097350 H4 H 0.242788650 0.579399270 0.901091660 H5 H 0.521266950 0.907618260 0.949191760 H6 H 0.858445100 0.663230330 0.524241290 H7 H 0.648295200 1.021375280 0.818405440 H8 H 0.238488390 1.046672210 0.662829040 H9 H 1.033249450 0.888228580 0.686475170 H10 H 0.399190400 1.280358910 0.828230110 H11 H 0.012052380 1.283880130 0.672482180 H12 H -0.086264520 1.662296650 0.794652370 H13 H 0.248833060 0.639145260 1.126678260 H14 H 1.653905630 0.586016140 0.405646500 H15 H 0.174551780 0.533308890 1.035967400 H16 H 1.545972990 0.481439070 0.332211430 H17 H -0.152545760 1.531973680 0.711898280 O1 O 1.399898940 0.768239940 0.566153450 O2 O 0.168580290 1.529805020 0.841405130 O3 O 0.405633090 0.805882620 1.076351150 #END data_TH1_00721 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,+z 3 1/4-x,1/4+y,1/4+z 4 1/4+x,1/4-y,1/4+z 5 +x,1/2+y,1/2+z 6 -x,1/2-y,1/2+z 7 1/4-x,3/4+y,3/4+z 8 1/4+x,3/4-y,3/4+z 9 1/2+x,+y,1/2+z 10 1/2-x,-y,1/2+z 11 3/4-x,1/4+y,3/4+z 12 3/4+x,1/4-y,3/4+z 13 1/2+x,1/2+y,+z 14 1/2-x,1/2-y,+z 15 3/4-x,3/4+y,1/4+z 16 3/4+x,3/4-y,1/4+z _cell_length_a 45.1509 _cell_length_b 19.4213 _cell_length_c 12.8594 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.326216720 0.292295860 0.045595870 C2 C 0.444039770 0.183695320 -0.027551190 C3 C 0.347944390 0.466498000 0.239232510 C4 C 0.366119270 0.249833840 -0.084101510 C5 C 0.394916680 0.223472430 -0.098730980 C6 C 0.326293910 0.597774060 0.195626590 C7 C 0.350924500 0.345834120 0.194958380 C8 C 0.356334600 0.524174980 0.309347620 C9 C 0.413629130 0.211486050 -0.013083940 C10 C 0.329487670 0.477495770 0.152604920 C11 C 0.433047140 0.183389440 -0.214429320 C12 C 0.403207480 0.226191070 0.087629120 C13 C 0.313162450 0.240704080 0.122669370 C14 C 0.321670020 0.422420630 0.086648640 C15 C 0.360367600 0.270606430 0.205197290 C16 C 0.375108280 0.251924590 0.102055070 C17 C 0.277497220 0.161179160 0.191704240 C18 C 0.356540440 0.263721460 0.015377840 C19 C 0.286347260 0.207509570 0.113212920 C20 C 0.332371260 0.357579220 0.108227240 C21 C 0.286656360 0.100212170 0.361735970 C22 C 0.358530420 0.399649380 0.259249930 C23 C 0.323032680 0.183654750 0.285937070 C24 C 0.331705790 0.228893580 0.209407600 C25 C 0.295754660 0.148954240 0.278476670 C26 C 0.241473770 0.081746880 0.259420480 C27 C 0.343937910 0.590710950 0.280136770 C28 C 0.452142190 0.170699310 -0.135490990 C29 C 0.257970000 0.067683450 0.344788210 N1 N 0.319104890 0.543339030 0.133101800 N2 N 0.405236200 0.208967380 -0.197752520 N3 N 0.250663560 0.126961110 0.184578380 H1 H 0.311901370 0.301390900 -0.021308950 H2 H 0.305901140 0.551090450 0.071075080 H3 H 0.351853260 0.258902740 -0.150722510 H4 H 0.391809910 0.217587170 -0.258922930 H5 H 0.418152650 0.216403620 0.151923990 H6 H 0.307411510 0.431455690 0.019997270 H7 H 0.374662280 0.261530250 0.271999950 H8 H 0.272092430 0.216584020 0.046564110 H9 H 0.372692370 0.392884330 0.326547720 H10 H 0.336577560 0.173125590 0.353695980 H11 H 0.237634760 0.135787040 0.122423190 H12 H 0.250087320 0.031657050 0.402644340 H13 H 0.474004100 0.150455510 -0.151207480 H14 H 0.349224200 0.634783850 0.328081680 H15 H 0.438669640 0.174051210 -0.295092190 H16 H 0.316881740 0.646779820 0.172709490 H17 H 0.220113730 0.058089100 0.245497380 O1 O 0.372407270 0.515637500 0.385246380 O2 O 0.302258000 0.088874060 0.438008910 O3 O 0.460693100 0.172913920 0.046120210 #END data_TH1_00722 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,+y,1/2-z 4 1/2-x,1/2-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,-y,1/2+z 8 1/2+x,1/2+y,1/2-z _cell_length_a 11.6543 _cell_length_b 21.9855 _cell_length_c 21.5065 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.511308400 0.270042600 0.543898480 C2 C 0.751493580 0.143814930 0.741699960 C3 C 0.751973600 0.414967590 0.508179220 C4 C 0.591368380 0.169487550 0.589210470 C5 C 0.650118630 0.140427430 0.638222980 C6 C 0.828321910 0.440548940 0.388163260 C7 C 0.635068630 0.354229590 0.577061450 C8 C 0.834958190 0.465604050 0.499291740 C9 C 0.689446250 0.173963800 0.689735360 C10 C 0.712406930 0.380495140 0.457371470 C11 C 0.726773580 0.048891140 0.683195210 C12 C 0.669347820 0.237048500 0.691712400 C13 C 0.414194000 0.302116120 0.578553360 C14 C 0.633700540 0.332585030 0.466340090 C15 C 0.583131240 0.333063920 0.638585700 C16 C 0.612027090 0.265488230 0.643917540 C17 C 0.220322500 0.332188770 0.600581840 C18 C 0.572977140 0.231277280 0.592456940 C19 C 0.299371160 0.299764360 0.563640200 C20 C 0.596009920 0.319967680 0.525638680 C21 C 0.175427960 0.400847030 0.691240650 C22 C 0.711883350 0.400975650 0.568219390 C23 C 0.375878110 0.367982130 0.666011320 C24 C 0.453153540 0.336367120 0.630006560 C25 C 0.257987680 0.366469040 0.651946550 C26 C 0.025538800 0.361750650 0.621787410 C27 C 0.869724250 0.475431080 0.434974250 C28 C 0.766801400 0.078452280 0.734013390 C29 C 0.056059740 0.395558280 0.671769410 N1 N 0.752016140 0.394370160 0.398340570 N2 N 0.670047450 0.078354350 0.636399750 N3 N 0.104255210 0.330789800 0.586849500 H1 H 0.481205370 0.243624630 0.504204710 H2 H 0.723589860 0.369645550 0.362053230 H3 H 0.561372170 0.143190640 0.549663040 H4 H 0.641837560 0.054448330 0.599494860 H5 H 0.700716410 0.261571700 0.731999870 H6 H 0.603692300 0.306258370 0.426815990 H7 H 0.613197120 0.359442480 0.678217210 H8 H 0.269415520 0.273449000 0.524096570 H9 H 0.743978360 0.428364110 0.606352170 H10 H 0.402122370 0.394792770 0.705849270 H11 H 0.077495370 0.306232370 0.550074670 H12 H -0.008254260 0.419538400 0.698480120 H13 H 0.811365620 0.053856430 0.770257770 H14 H 0.930029850 0.511636350 0.425422640 H15 H 0.737317310 0.000358230 0.676676230 H16 H 0.853150320 0.447168120 0.340102280 H17 H -0.062688000 0.357281750 0.606621390 O1 O 0.870494480 0.496177520 0.542994310 O2 O 0.206574120 0.431012760 0.736204540 O3 O 0.786488010 0.172262650 0.787001720 #END data_TH1_00723 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 18.0481 _cell_length_b 16.3766 _cell_length_c 22.4932 _cell_angle_alpha 90.0 _cell_angle_beta 118.5848 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.224185990 0.460872640 0.818066750 C2 C 0.196086520 0.446612040 1.064140380 C3 C 0.071585680 0.252599430 0.712292570 C4 C 0.191178810 0.533625400 0.904949890 C5 C 0.185031940 0.527736190 0.964978830 C6 C -0.057171360 0.264584560 0.578887030 C7 C 0.183806190 0.316770550 0.811019800 C8 C 0.021505200 0.178297290 0.678961350 C9 C 0.202351850 0.453555430 1.000777310 C10 C 0.054770900 0.327560080 0.677613930 C11 C 0.155285440 0.591152420 1.047687890 C12 C 0.225942110 0.385134250 0.975830190 C13 C 0.314067320 0.430777180 0.841528490 C14 C 0.102670490 0.397627490 0.709715890 C15 C 0.256524310 0.323053310 0.883282800 C16 C 0.231970560 0.390768010 0.917249170 C17 C 0.454779680 0.433388590 0.855989380 C18 C 0.214411210 0.465628150 0.881788640 C19 C 0.374442850 0.469529210 0.830907950 C20 C 0.166271330 0.391672370 0.775619570 C21 C 0.557631420 0.320148390 0.918046940 C22 C 0.136992700 0.248446310 0.779605810 C23 C 0.410128970 0.320715950 0.901413070 C24 C 0.331683750 0.355897230 0.876966760 C25 C 0.473141830 0.358841430 0.891363260 C26 C 0.595395580 0.437226990 0.869875590 C27 C -0.044273320 0.190706520 0.609335940 C28 C 0.171065970 0.521710350 1.084504650 C29 C 0.617140990 0.365694280 0.904275850 N1 N -0.009638250 0.331459630 0.611375160 N2 N 0.161811850 0.594960820 0.989643700 N3 N 0.516913640 0.470762570 0.846170420 H1 H 0.210626040 0.518645020 0.790726910 H2 H -0.021559510 0.385158300 0.586657530 H3 H 0.177675070 0.591158660 0.877700640 H4 H 0.149443330 0.647976370 0.963945210 H5 H 0.238846280 0.328923950 1.004553880 H6 H 0.089186240 0.455186180 0.682503300 H7 H 0.270057030 0.265366720 0.910578610 H8 H 0.360913790 0.527071660 0.803669390 H9 H 0.148355440 0.189849200 0.804904020 H10 H 0.426248910 0.263379860 0.928836090 H11 H 0.503636540 0.524100000 0.820844640 H12 H 0.679757620 0.340727830 0.922381710 H13 H 0.165347740 0.520643120 1.130217630 H14 H -0.082955660 0.138946020 0.582277620 H15 H 0.136641730 0.647526820 1.062020210 H16 H -0.105720770 0.274974600 0.527208140 H17 H 0.638743610 0.471922870 0.859166300 O1 O 0.035176670 0.112387470 0.708345690 O2 O 0.574863540 0.255164260 0.948996180 O3 O 0.210903830 0.382473440 1.096066790 #END data_TH1_00724 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 6.9197 _cell_length_b 23.6895 _cell_length_c 21.7197 _cell_angle_alpha 90.0 _cell_angle_beta 108.6378 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.656358290 0.669758550 0.601394480 C2 C 0.080713620 0.529917280 0.409236790 C3 C 0.537153050 0.612923500 0.774486300 C4 C 0.583698310 0.599845330 0.504985100 C5 C 0.439224800 0.566362210 0.458994240 C6 C 0.852175880 0.579115240 0.884456250 C7 C 0.427772630 0.648009010 0.664293000 C8 C 0.484897360 0.593831600 0.832450010 C9 C 0.234431880 0.565062700 0.457515470 C10 C 0.740770490 0.614035360 0.774734860 C11 C 0.360247640 0.501305470 0.369364470 C12 C 0.175501310 0.597691800 0.502650510 C13 C 0.555704010 0.727891630 0.589293730 C14 C 0.788567280 0.632226730 0.719497680 C15 C 0.278776170 0.668091410 0.599685160 C16 C 0.316299580 0.630394330 0.547573910 C17 C 0.531882180 0.827762060 0.569344510 C18 C 0.521475540 0.631322240 0.548531770 C19 C 0.646643390 0.777435630 0.579951400 C20 C 0.632884660 0.648924770 0.665184900 C21 C 0.204919570 0.880280600 0.557154880 C22 C 0.381409560 0.630243480 0.718250930 C23 C 0.238769710 0.776177470 0.577995980 C24 C 0.350546140 0.727018620 0.588358500 C25 C 0.327451920 0.827474290 0.568295650 C26 C 0.511414260 0.927789980 0.549395850 C27 C 0.659737040 0.577030380 0.887417140 C28 C 0.161126910 0.498161120 0.365328840 C29 C 0.314349470 0.930429200 0.547807250 N1 N 0.893710560 0.596963920 0.830146600 N2 N 0.496778790 0.534197020 0.414526090 N3 N 0.618753730 0.878307980 0.559790200 H1 H 0.814640990 0.670455270 0.602112800 H2 H 1.039298150 0.597794460 0.830217380 H3 H 0.741376350 0.600550130 0.505718700 H4 H 0.643395760 0.535188260 0.415674660 H5 H 0.016738110 0.595767170 0.500249060 H6 H 0.946206790 0.632927640 0.720190910 H7 H 0.120736020 0.667392010 0.598971050 H8 H 0.804312280 0.778115660 0.580674150 H9 H 0.226240050 0.628895780 0.719612850 H10 H 0.081112400 0.777369790 0.576911550 H11 H 0.765052990 0.878415900 0.560560980 H12 H 0.233536010 0.970230010 0.539482600 H13 H 0.056844530 0.471743370 0.329052400 H14 H 0.631815440 0.562702540 0.931097110 H15 H 0.422752550 0.478034030 0.337168980 H16 H 0.983947490 0.566807770 0.924789920 H17 H 0.595206880 0.964588950 0.542554310 O1 O 0.308310190 0.592543400 0.833184480 O2 O 0.026496630 0.880906580 0.556085840 O3 O -0.098540500 0.528202450 0.407178340 #END data_TH1_00725 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 17.7922 _cell_length_b 10.1532 _cell_length_c 20.8662 _cell_angle_alpha 90.0 _cell_angle_beta 136.867 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.943623590 0.770991280 0.197697530 C2 C 0.719495840 1.135574730 0.227658890 C3 C 1.050439310 1.040678600 0.117049910 C4 C 0.914950880 0.864423840 0.294133900 C5 C 0.858716800 0.954467260 0.298787960 C6 C 1.268204960 1.046847480 0.211075840 C7 C 0.911370520 0.947313710 0.099524250 C8 C 1.081465140 1.136180040 0.085443360 C9 C 0.779329620 1.040210540 0.223554150 C10 C 1.128775620 0.954937220 0.192698810 C11 C 0.827670680 1.046145990 0.384187390 C12 C 0.756724230 1.034939470 0.143396880 C13 C 0.848565350 0.697651710 0.106680000 C14 C 1.098433850 0.864756710 0.222065270 C15 C 0.797267350 0.928424570 0.057688960 C16 C 0.811530850 0.947124870 0.138732740 C17 C 0.743701870 0.510808790 0.006186680 C18 C 0.891059320 0.861555650 0.214774300 C19 C 0.836807780 0.563009790 0.095346140 C20 C 0.990844040 0.861748800 0.175589890 C21 C 0.565349950 0.540925960 -0.164525890 C22 C 0.941132760 1.035262750 0.070956690 C23 C 0.678190200 0.732004110 -0.056391520 C24 C 0.769011840 0.783127920 0.030576740 C25 C 0.663872800 0.594835110 -0.070179630 C26 C 0.640010280 0.322295800 -0.093201240 C27 C 1.196983810 1.131926300 0.138906850 C28 C 0.750467890 1.131220030 0.314372420 C29 C 0.560268370 0.397555010 -0.169490880 N1 N 1.236282570 0.960498300 0.237924830 N2 N 0.880806870 0.959902240 0.377588420 N3 N 0.729397380 0.375861500 -0.007595400 H1 H 1.004979110 0.705000270 0.256390460 H2 H 1.292198470 0.899055640 0.292035750 H3 H 0.976074020 0.798677300 0.352581840 H4 H 0.937646350 0.898464890 0.431339310 H5 H 0.695180440 1.102250550 0.086692770 H6 H 1.159520650 0.799006070 0.280524520 H7 H 0.736010890 0.994323410 -0.000911870 H8 H 0.897941440 0.497305200 0.153821870 H9 H 0.882800430 1.102563710 0.012979020 H10 H 0.615276100 0.794025350 -0.116584890 H11 H 0.786620760 0.315921990 0.047145160 H12 H 0.490538590 0.352218000 -0.236280190 H13 H 0.709876810 1.198272160 0.321705620 H14 H 1.224765990 1.199065850 0.119356390 H15 H 0.851745590 1.041468780 0.449094010 H16 H 1.354303980 1.042255260 0.251598740 H17 H 0.637649470 0.215663550 -0.095534530 O1 O 1.014378480 1.211771920 0.019653680 O2 O 0.494850120 0.612549910 -0.231992250 O3 O 0.650024650 1.211171400 0.162812860 #END data_TH1_00726 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 16.1262 _cell_length_b 10.4609 _cell_length_c 15.8562 _cell_angle_alpha 90.0 _cell_angle_beta 86.8507 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.296639630 0.090947010 0.551726410 C2 C 0.194025060 0.578547160 0.696872570 C3 C 0.060460570 -0.103589720 0.560279410 C4 C 0.295412520 0.338114040 0.542427400 C5 C 0.269289370 0.454745720 0.579708400 C6 C 0.003097570 -0.225179000 0.418302780 C7 C 0.166864590 0.019313230 0.624722460 C8 C -0.021542580 -0.168816370 0.567805170 C9 C 0.221920570 0.456145550 0.656951970 C10 C 0.108454010 -0.102814510 0.483410180 C11 C 0.265445450 0.684462830 0.575378110 C12 C 0.200889400 0.339337540 0.696621230 C13 C 0.341578140 0.028094770 0.623243630 C14 C 0.186134470 -0.040679190 0.476998520 C15 C 0.209131420 0.090922310 0.694527320 C16 C 0.226328360 0.225413410 0.660326120 C17 C 0.452539030 -0.079219670 0.689341900 C18 C 0.273876060 0.225350800 0.582740610 C19 C 0.419911170 -0.024646650 0.616912290 C20 C 0.214443520 0.019370160 0.547156150 C21 C 0.439633870 -0.137163510 0.843812520 C22 C 0.091063260 -0.041385030 0.630863830 C23 C 0.326016070 -0.025253870 0.771479330 C24 C 0.294069100 0.028046050 0.700852720 C25 C 0.405877980 -0.079890850 0.767008200 C26 C 0.564431440 -0.186708520 0.754252850 C27 C -0.046097210 -0.229495290 0.490280860 C28 C 0.219811570 0.692505800 0.649488300 C29 C 0.522848550 -0.190488250 0.830786320 N1 N 0.078173600 -0.164108000 0.414055460 N2 N 0.289874700 0.569846340 0.540807490 N3 N 0.531109810 -0.133069950 0.685131170 H1 H 0.333319430 0.090957540 0.491862920 H2 H 0.112618490 -0.163435140 0.359116540 H3 H 0.331947000 0.338081360 0.482798190 H4 H 0.323768570 0.568618750 0.485538680 H5 H 0.164363220 0.343662720 0.756018340 H6 H 0.222691690 -0.040643620 0.417382840 H7 H 0.172501390 0.090912100 0.754296890 H8 H 0.456428530 -0.024628090 0.557272830 H9 H 0.052628530 -0.043717540 0.689118240 H10 H 0.291674150 -0.027297610 0.832183300 H11 H 0.564387660 -0.132485540 0.629493760 H12 H 0.550897380 -0.233615530 0.884280680 H13 H 0.201437650 0.784640310 0.675208650 H14 H -0.105183150 -0.278578420 0.491625410 H15 H 0.285186510 0.768050940 0.539293460 H16 H -0.014094670 -0.269686590 0.360105290 H17 H 0.626286830 -0.225819550 0.743364370 O1 O -0.064321650 -0.170531070 0.634261140 O2 O 0.399912920 -0.138722940 0.912098550 O3 O 0.152663870 0.581771260 0.764177410 #END data_TH1_00727 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,1/2+z 3 1/2-x,1/2+y,1/2+z 4 1/2+x,1/2-y,+z _cell_length_a 13.9059 _cell_length_b 19.0894 _cell_length_c 10.7118 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.205424060 0.137954010 0.976658690 C2 C 0.293266180 0.433880690 0.931925090 C3 C 0.057149010 0.138650740 1.330393720 C4 C 0.201351620 0.251910390 0.845553830 C5 C 0.223860950 0.323812380 0.838214790 C6 C -0.121940530 0.075012890 1.358768060 C7 C 0.191783610 0.168594860 1.198300620 C8 C 0.010191180 0.140895210 1.455050010 C9 C 0.269172190 0.358078470 0.938594460 C10 C 0.012658590 0.105238080 1.228493630 C11 C 0.222565730 0.431622370 0.722071790 C12 C 0.291787190 0.319566100 1.046697770 C13 C 0.303033530 0.105986490 1.008850810 C14 C 0.057853060 0.103418870 1.110706810 C15 C 0.289170140 0.200058670 1.163499490 C16 C 0.269868490 0.249387180 1.054028160 C17 C 0.436786290 0.027075570 0.990631900 C18 C 0.224368590 0.215608150 0.952550460 C19 C 0.346012580 0.050315010 0.949099310 C20 C 0.146325480 0.134863640 1.096741740 C21 C 0.578646890 0.036147060 1.136228110 C22 C 0.147567870 0.170315980 1.313195480 C23 C 0.437175410 0.116952910 1.150764330 C24 C 0.348578810 0.139703620 1.110360270 C25 C 0.482918990 0.060191400 1.091604220 C26 C 0.569969900 -0.052510730 0.970733940 C27 C -0.083105630 0.106241000 1.460498900 C28 C 0.266077070 0.467696680 0.815154290 C29 C 0.618187510 -0.023004970 1.067195160 N1 N -0.076324860 0.074124140 1.245702390 N2 N 0.201672300 0.361852520 0.731962370 N3 N 0.481972580 -0.028775360 0.932602300 H1 H 0.170314030 0.111920910 0.898337870 H2 H -0.108027120 0.050244760 1.172661780 H3 H 0.166376830 0.225959700 0.767563430 H4 H 0.169246720 0.337228850 0.660253900 H5 H 0.326641040 0.347470320 1.122333300 H6 H 0.022907820 0.077494120 1.032666580 H7 H 0.324220060 0.226054010 1.241705500 H8 H 0.311017940 0.024392690 0.871093970 H9 H 0.179914530 0.195607160 1.393483400 H10 H 0.474567200 0.141318170 1.228218850 H11 H 0.448831580 -0.052393580 0.860372750 H12 H 0.687707450 -0.042987520 1.095150260 H13 H 0.281655850 0.522882830 0.804501210 H14 H -0.120990130 0.106060910 1.548679070 H15 H 0.201851690 0.455843540 0.634669510 H16 H -0.191154790 0.049013630 1.361018550 H17 H 0.598190890 -0.096477710 0.918351840 O1 O 0.047801160 0.169783250 1.545034890 O2 O 0.620024880 0.064314970 1.224126610 O3 O 0.332738540 0.464706600 1.018457330 #END data_TH1_00728 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 -x,-y,-z 4 +x,-y,1/2+z _cell_length_a 11.433 _cell_length_b 12.4245 _cell_length_c 21.3676 _cell_angle_alpha 90.0 _cell_angle_beta 81.4364 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.716411650 0.534888030 0.807779490 C2 C 1.157903860 0.411450360 0.890710050 C3 C 0.832475400 0.816394080 0.697566170 C4 C 0.872414710 0.387870610 0.819236770 C5 C 0.980121660 0.360961580 0.840015700 C6 C 0.784538870 0.842246150 0.574305100 C7 C 0.816286990 0.709719490 0.792968180 C8 C 0.875160240 0.915499040 0.662348700 C9 C 1.044225400 0.438885410 0.868606540 C10 C 0.769197000 0.737004450 0.669637950 C11 C 1.128699490 0.228759840 0.852229200 C12 C 0.999348470 0.544303070 0.876211180 C13 C 0.645768870 0.582177630 0.867797340 C14 C 0.729126650 0.643348780 0.703477830 C15 C 0.833201810 0.680407540 0.860473820 C16 C 0.894244400 0.570712890 0.855957350 C17 C 0.479429440 0.605911980 0.949564240 C18 C 0.830739240 0.491691760 0.827323840 C19 C 0.532255370 0.554281800 0.893664570 C20 C 0.752830030 0.630619140 0.764368900 C21 C 0.486803100 0.739778040 1.037533810 C22 C 0.855322970 0.801079380 0.759869300 C23 C 0.657472190 0.711552680 0.951012780 C24 C 0.709169330 0.661249950 0.896454350 C25 C 0.541593770 0.684786470 0.978577090 C26 C 0.311803150 0.628395030 1.030968080 C27 C 0.845796750 0.921614020 0.598366930 C28 C 1.194636680 0.299793560 0.880064310 C29 C 0.366659950 0.704854300 1.061223360 N1 N 0.746850330 0.752298480 0.608317110 N2 N 1.024519850 0.257292830 0.832581930 N3 N 0.365401110 0.579745590 0.976794910 H1 H 0.667456710 0.473887870 0.785687620 H2 H 0.701555590 0.695389770 0.588427020 H3 H 0.823625800 0.327135290 0.797227480 H4 H 0.978508690 0.201666840 0.812108840 H5 H 1.050802660 0.602422730 0.898387520 H6 H 0.680360820 0.582566350 0.681491820 H7 H 0.882087970 0.741317210 0.882527690 H8 H 0.483514070 0.493522810 0.871645150 H9 H 0.904247980 0.863685200 0.780020860 H10 H 0.702955640 0.772594550 0.974494630 H11 H 0.321083840 0.523286360 0.955954760 H12 H 0.321881220 0.741861830 1.104004190 H13 H 1.276693460 0.274751970 0.895092240 H14 H 0.874409740 0.991807570 0.570261400 H15 H 1.154543400 0.145497600 0.843935790 H16 H 0.761908840 0.845371570 0.526883090 H17 H 0.222588780 0.601417840 1.047852430 O1 O 0.930499600 0.985631510 0.685864550 O2 O 0.539532570 0.808776630 1.063533480 O3 O 1.215117580 0.478254180 0.915729550 #END data_TH1_00729 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,1/2+z 3 1/2-x,1/2+y,1/2+z 4 1/2+x,1/2-y,+z _cell_length_a 26.1621 _cell_length_b 16.583 _cell_length_c 6.9296 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.333902390 0.904397160 0.062490820 C2 C 0.431697850 0.635315590 -0.324108690 C3 C 0.189205080 0.905946560 -0.235984700 C4 C 0.382413260 0.768561820 0.084350760 C5 C 0.405834850 0.704177910 -0.014866990 C6 C 0.096864060 0.907902580 -0.035348560 C7 C 0.281514860 0.904491620 -0.231005830 C8 C 0.140767140 0.906452410 -0.348256850 C9 C 0.407104040 0.702886790 -0.217900880 C10 C 0.188780990 0.906447030 -0.032881310 C11 C 0.450948770 0.577876110 -0.005956180 C12 C 0.384633510 0.766843960 -0.320940660 C13 C 0.361663260 0.977245400 -0.022499050 C14 C 0.234945580 0.905972430 0.072111860 C15 C 0.335730080 0.903442130 -0.312844560 C16 C 0.361755390 0.829730650 -0.224347400 C17 C 0.408302570 1.101966380 -0.020500710 C18 C 0.360747990 0.830291900 -0.020420710 C19 C 0.384092490 1.038810470 0.080522400 C20 C 0.280552120 0.905007660 -0.027076390 C21 C 0.434996760 1.168490470 -0.331657730 C22 C 0.236419910 0.904959520 -0.333240930 C23 C 0.386320320 1.038455630 -0.324783570 C24 C 0.362671590 0.976767470 -0.226427750 C25 C 0.409579270 1.102216100 -0.223555190 C26 C 0.454982030 1.226880010 -0.015145710 C27 C 0.094591780 0.907466760 -0.230614070 C28 C 0.453485200 0.572954080 -0.200822610 C29 C 0.457569010 1.230761590 -0.210136520 N1 N 0.142257580 0.907415570 0.062428680 N2 N 0.427969030 0.641144100 0.086144290 N3 N 0.431219630 1.164798030 0.078730070 H1 H 0.333134220 0.904795430 0.219829740 H2 H 0.142044100 0.907773460 0.207759600 H3 H 0.381638260 0.768980940 0.241070860 H4 H 0.427013980 0.642189730 0.231413650 H5 H 0.386243920 0.764060200 -0.477111590 H6 H 0.234199030 0.906368630 0.228834410 H7 H 0.336493590 0.903040850 -0.469945740 H8 H 0.383317540 1.039191710 0.237243060 H9 H 0.235445990 0.904598260 -0.489626600 H10 H 0.387959270 1.040415670 -0.481021880 H11 H 0.430259830 1.164497290 0.224018850 H12 H 0.476639670 1.280683440 -0.280165900 H13 H 0.471928890 0.522108110 -0.269424060 H14 H 0.058075530 0.907865620 -0.303777400 H15 H 0.466918340 0.532148890 0.087980330 H16 H 0.062978080 0.908656090 0.054448870 H17 H 0.471522260 1.272563530 0.077495920 O1 O 0.140335020 0.906007320 -0.525383800 O2 O 0.436504220 1.169812270 -0.508675490 O3 O 0.433184100 0.633074700 -0.501076180 #END data_TH1_00730 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 +z,+x,+y 3 +y,+z,+x 4 -x,-y,-z 5 -z,-x,-y 6 -y,-z,-x _cell_length_a 18.4438 _cell_length_b 18.4438 _cell_length_c 18.4438 _cell_angle_alpha 113.2856 _cell_angle_beta 113.2856 _cell_angle_gamma 113.2856 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.285218710 0.755051880 0.948076940 C2 C -0.086464440 0.447609310 0.510419910 C3 C 0.515988300 0.792112690 0.919609870 C4 C 0.117567000 0.696786500 0.796195230 C5 C 0.028023500 0.620230020 0.689341280 C6 C 0.697134870 0.988737450 1.026178650 C7 C 0.352702020 0.686459070 0.878623120 C8 C 0.592179950 0.799055680 0.906157590 C9 C 0.007711170 0.528889290 0.623226910 C10 C 0.534327390 0.882432020 0.984571420 C11 C -0.128846610 0.560998910 0.544503890 C12 C 0.078103700 0.514891510 0.665226860 C13 C 0.274046760 0.691149240 0.982407980 C14 C 0.461545330 0.874927140 0.996764030 C15 C 0.249468150 0.586920740 0.827532710 C16 C 0.165539980 0.589528840 0.769496090 C17 C 0.269038980 0.647987290 1.088255710 C18 C 0.185015480 0.680897930 0.835039220 C19 C 0.281302720 0.715640600 1.067207320 C20 C 0.372071040 0.777773490 0.944101580 C21 C 0.236595630 0.484824760 1.045108500 C22 C 0.423828070 0.693934240 0.866820340 C23 C 0.242667190 0.533843820 0.937607720 C24 C 0.254620970 0.599785120 0.916947970 C25 C 0.249663950 0.556757000 1.023687840 C26 C 0.264365100 0.606278350 1.195342310 C27 C 0.684258390 0.905035200 0.964962840 C28 C -0.152943090 0.471487290 0.476742310 C29 C 0.245609790 0.517385900 1.136411160 N1 N 0.625091110 0.978941640 1.036418660 N2 N -0.041377710 0.633800550 0.647781880 N3 N 0.275894770 0.670339100 1.172917770 H1 H 0.300207460 0.825533890 0.998607350 H2 H 0.638054820 1.043464700 1.082861700 H3 H 0.132528020 0.767004660 0.846553920 H4 H -0.026686250 0.699219180 0.695230230 H5 H 0.060254520 0.443744180 0.612281580 H6 H 0.476442200 0.945111260 1.047087680 H7 H 0.234505990 0.516549020 0.777076550 H8 H 0.296240260 0.785855780 1.117527900 H9 H 0.412015890 0.625909880 0.817404440 H10 H 0.227693770 0.463028480 0.889420000 H11 H 0.289764170 0.735659720 1.219014470 H12 H 0.236868840 0.468329530 1.156187310 H13 H -0.222734830 0.415401930 0.395466450 H14 H 0.742684810 0.915343850 0.958470480 H15 H -0.177280930 0.580077930 0.520931010 H16 H 0.765007490 1.068043380 1.070438700 H17 H 0.271309140 0.631731600 1.263437230 O1 O 0.577595550 0.721223240 0.849852750 O2 O 0.219691610 0.404924100 0.989759520 O3 O -0.105528680 0.367458890 0.451497670 #END data_TH1_00731 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 18.0859 _cell_length_b 13.627 _cell_length_c 22.6991 _cell_angle_alpha 90.0 _cell_angle_beta 100.8186 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.241083030 1.031326470 0.195289930 C2 C 0.468916930 0.825632850 0.094322660 C3 C 0.270002680 0.890162470 0.368204320 C4 C 0.356370870 1.037829250 0.142800110 C5 C 0.410877820 0.985198590 0.118693970 C6 C 0.287734340 0.998825540 0.473969840 C7 C 0.251903900 0.885987510 0.260066450 C8 C 0.279690120 0.836628400 0.426232220 C9 C 0.411715220 0.881925980 0.119612910 C10 C 0.269717770 0.993402810 0.366321370 C11 C 0.518067650 0.985444010 0.070011840 C12 C 0.357314410 0.831708490 0.144972390 C13 C 0.167894360 0.986709900 0.161299390 C14 C 0.260477180 1.043403210 0.311040040 C15 C 0.241417490 0.840462250 0.197547770 C16 C 0.304075100 0.882954130 0.168523020 C17 C 0.042841840 0.985342320 0.102430820 C18 C 0.303857260 0.986655590 0.167311710 C19 C 0.106334830 1.037926220 0.131748130 C20 C 0.251718410 0.989686790 0.258804310 C21 C -0.024377440 0.825827180 0.072534540 C22 C 0.260926530 0.837310990 0.314062960 C23 C 0.106017490 0.831808430 0.133865650 C24 C 0.168035010 0.883008010 0.162506820 C25 C 0.042254080 0.882071020 0.103289160 C26 C -0.082395650 0.985679030 0.043469690 C27 C 0.288530920 0.899764000 0.478917890 C28 C 0.521996220 0.886200660 0.069474000 C29 C -0.086611390 0.886439310 0.042576680 N1 N 0.278664510 1.045215020 0.419676100 N2 N 0.464495510 1.034417090 0.093720880 N3 N -0.019992280 1.034607200 0.072309440 H1 H 0.240945150 1.111336040 0.194345880 H2 H 0.278441890 1.119082270 0.418223350 H3 H 0.356214910 1.117525030 0.141870560 H4 H 0.463793680 1.108312330 0.093114280 H5 H 0.359479300 0.752212260 0.144996860 H6 H 0.260336410 1.123097990 0.310077910 H7 H 0.241559230 0.760573790 0.198494620 H8 H 0.106213850 1.117621970 0.130819780 H9 H 0.261397610 0.757912430 0.317035310 H10 H 0.103793580 0.752313880 0.133697220 H11 H -0.019449200 1.108501870 0.071753660 H12 H -0.136781450 0.849871340 0.019366080 H13 H 0.565057470 0.849596820 0.050385330 H14 H 0.295822860 0.865237520 0.522529690 H15 H 0.556991440 1.031653070 0.051757450 H16 H 0.294215260 1.046918540 0.512592840 H17 H -0.128046330 1.031920720 0.021473890 O1 O 0.280115510 0.746650330 0.428814060 O2 O -0.025993010 0.735778130 0.072783460 O3 O 0.470597400 0.735582340 0.094716170 #END data_TH1_00732 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 6.918 _cell_length_b 20.8557 _cell_length_c 28.5656 _cell_angle_alpha 90.0 _cell_angle_beta 124.7658 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.802669350 0.898041320 0.173249130 C2 C 1.704141720 0.940200940 0.387773430 C3 C 0.960144270 0.725654280 0.117643310 C4 C 1.041013870 0.919537630 0.281830600 C5 C 1.263413230 0.929613070 0.333149790 C6 C 0.669989090 0.618111120 0.082604590 C7 C 1.044909880 0.834456280 0.152910410 C8 C 1.025173350 0.667873790 0.099003120 C9 C 1.468652770 0.929623410 0.333914780 C10 C 0.756882430 0.726434190 0.117719170 C11 C 1.496393890 0.949545290 0.434081540 C12 C 1.449056490 0.919415530 0.282668670 C13 C 0.798671340 0.949691760 0.134785450 C14 C 0.696892980 0.781493450 0.135473910 C15 C 1.179333760 0.897826590 0.173516760 C16 C 1.232143440 0.909571190 0.232541570 C17 C 0.644227520 1.037903620 0.069014520 C18 C 1.027414250 0.909682090 0.232362590 C19 C 0.620356350 0.993111020 0.102383960 C20 C 0.840291500 0.834608020 0.152778140 C21 C 0.874207210 1.085337650 0.033737080 C22 C 1.103178850 0.780675730 0.135565100 C23 C 1.026271770 0.993358960 0.102316670 C24 C 1.003272060 0.949604030 0.134909240 C25 C 0.847065450 1.038330980 0.068755600 C26 C 0.486178370 1.126232970 0.003139500 C27 C 0.862797210 0.614204100 0.081506090 C28 C 1.700431920 0.950138260 0.437759150 C29 C 0.676508800 1.129217760 0.000969920 N1 N 0.616468190 0.672214450 0.100061070 N2 N 1.283253420 0.939656400 0.383650090 N3 N 0.468149140 1.082213930 0.035939740 H1 H 0.644774660 0.898128430 0.173137580 H2 H 0.471109480 0.672878880 0.100148940 H3 H 0.883695530 0.919618680 0.281700880 H4 H 1.136169350 0.939625780 0.383004130 H5 H 1.610347600 0.919698920 0.284685680 H6 H 0.539635290 0.781602080 0.135370040 H7 H 1.336992260 0.897734520 0.173629250 H8 H 0.463097230 0.993182110 0.102279510 H9 H 1.258416890 0.778543750 0.135007640 H10 H 1.180178200 0.994932710 0.101183430 H11 H 0.323163850 1.081821040 0.036189110 H12 H 0.685540220 1.164601420 -0.025404320 H13 H 1.866313020 0.958087560 0.478295020 H14 H 0.900375820 0.570714290 0.067474040 H15 H 1.490150000 0.956844570 0.470741640 H16 H 0.547367110 0.578747390 0.069767910 H17 H 0.337650910 1.158421370 -0.020896660 O1 O 1.201692530 0.666242980 0.098644850 O2 O 1.049669110 1.086469260 0.032922240 O3 O 1.885150270 0.940363720 0.389324590 #END data_TH1_00733 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 22.6352 _cell_length_b 9.0854 _cell_length_c 25.6176 _cell_angle_alpha 90.0 _cell_angle_beta 92.5014 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.415327870 0.893172130 0.157945650 C2 C 0.180092130 0.894652130 0.058700090 C3 C 0.518081460 0.790350120 0.024798070 C4 C 0.314944340 1.024994380 0.140539460 C5 C 0.258094650 1.021295360 0.115778200 C6 C 0.615831990 0.959086250 0.000047050 C7 C 0.437270730 0.744842630 0.081185680 C8 C 0.551469860 0.748507230 -0.021669510 C9 C 0.239935950 0.899791990 0.084997500 C10 C 0.535160010 0.912280860 0.055811010 C11 C 0.163823060 1.136991620 0.097851280 C12 C 0.279348260 0.781704870 0.079223190 C13 C 0.416275210 0.749220030 0.188786460 C14 C 0.503178810 0.950942410 0.099792890 C15 C 0.382842180 0.667309950 0.101257710 C16 C 0.334851190 0.785127590 0.103359360 C17 C 0.430647850 0.592021480 0.263623460 C18 C 0.352532470 0.907805280 0.134165900 C19 C 0.432170700 0.733353200 0.240983750 C20 C 0.454893350 0.867545990 0.112003090 C21 C 0.411381160 0.319281810 0.256859180 C22 C 0.468539240 0.707268070 0.038274250 C23 C 0.397167020 0.488596110 0.180174260 C24 C 0.398629660 0.626451690 0.158011010 C25 C 0.413159430 0.468857150 0.233414370 C26 C 0.445342780 0.436615700 0.339069920 C27 C 0.601771800 0.843265780 -0.031382910 C28 C 0.143622410 1.023591680 0.067748000 C29 C 0.428964530 0.313717710 0.312236240 N1 N 0.583932590 0.993836370 0.042450770 N2 N 0.219217890 1.137358570 0.121379100 N3 N 0.446367530 0.572256970 0.316006100 H1 H 0.428946570 0.987855830 0.181707000 H2 H 0.596074520 1.081035540 0.064696790 H3 H 0.328527940 1.119287120 0.164209660 H4 H 0.232304950 1.224188830 0.143419010 H5 H 0.264038770 0.689813300 0.055270280 H6 H 0.516727680 1.045245660 0.123472270 H7 H 0.369245520 0.572775060 0.077528800 H8 H 0.445737620 0.827686670 0.264640050 H9 H 0.456534820 0.614063260 0.013612560 H10 H 0.383916060 0.391585650 0.157983880 H11 H 0.458867460 0.660538430 0.337547850 H12 H 0.428616250 0.207950290 0.331595260 H13 H 0.099564600 1.026569470 0.049653850 H14 H 0.627881870 0.818609420 -0.064650810 H15 H 0.137373730 1.233669170 0.105023130 H16 H 0.653031570 1.030700710 -0.006547510 H17 H 0.458542560 0.434645140 0.380218350 O1 O 0.537271860 0.642615210 -0.049207120 O2 O 0.396277080 0.210518000 0.231172260 O3 O 0.163441790 0.789732400 0.031689540 #END data_TH1_00734 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,1/2+z 3 1/2-x,1/2+y,1/2+z 4 1/2+x,1/2-y,+z _cell_length_a 18.1681 _cell_length_b 13.9841 _cell_length_c 13.3482 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.127727280 0.712252640 0.903652340 C2 C 0.382280670 0.884337410 0.713320820 C3 C 0.131889010 0.434255240 0.763690720 C4 C 0.251375000 0.803091560 0.919976500 C5 C 0.312432850 0.844135130 0.870957770 C6 C 0.124927980 0.266888080 0.876722720 C7 C 0.133800780 0.606843020 0.757041760 C8 C 0.133569810 0.340877400 0.710443930 C9 C 0.318153660 0.841291550 0.765843120 C10 C 0.126893430 0.438677440 0.868813620 C11 C 0.427657420 0.928320060 0.880227650 C12 C 0.262009260 0.796832210 0.710118070 C13 C 0.063457860 0.762128040 0.851541990 C14 C 0.125329550 0.527621160 0.918520710 C15 C 0.136994440 0.706030790 0.709281720 C16 C 0.202378370 0.756732740 0.757832820 C17 C -0.049876900 0.849643010 0.838757850 C18 C 0.197304620 0.760086430 0.863436360 C19 C 0.005229830 0.806838520 0.898099820 C20 C 0.128768510 0.610280110 0.862645500 C21 C -0.103340500 0.891703700 0.670163680 C22 C 0.135317230 0.519968490 0.708654460 C23 C 0.014622540 0.800596530 0.688133610 C24 C 0.068455720 0.758776250 0.745931250 C25 C -0.045559550 0.846816930 0.733519310 C26 C -0.163461870 0.937319630 0.827692830 C27 C 0.129669210 0.257629530 0.775924200 C28 C 0.436513770 0.928044190 0.779476980 C29 C -0.162623990 0.937158090 0.726230110 N1 N 0.123530750 0.354205950 0.922774050 N2 N 0.367778660 0.887916410 0.925599570 N3 N -0.109170650 0.895170930 0.883212050 H1 H 0.123844390 0.714857060 0.985132000 H2 H 0.119957050 0.357538380 0.997985810 H3 H 0.247486890 0.805667390 1.001135050 H4 H 0.363574090 0.889863570 1.000804250 H5 H 0.268046020 0.795825100 0.629331880 H6 H 0.121462490 0.530250150 0.999679320 H7 H 0.140874720 0.703423760 0.627925800 H8 H 0.001376230 0.809414380 0.979261420 H9 H 0.139131960 0.514133860 0.627841590 H10 H 0.016338590 0.799653440 0.606963420 H11 H -0.112148920 0.897106190 0.958525520 H12 H -0.206403270 0.971121350 0.684414520 H13 H 0.484514810 0.960608790 0.745818880 H14 H 0.130664060 0.187528760 0.741720840 H15 H 0.467345390 0.960447630 0.930567870 H16 H 0.121979800 0.205885230 0.926568220 H17 H -0.207031690 0.970719570 0.870633100 O1 O 0.137928260 0.335522400 0.618847700 O2 O -0.100579800 0.889979870 0.578298930 O3 O 0.388286330 0.882565950 0.621744260 #END data_TH1_00735 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 15.7911 _cell_length_b 11.1457 _cell_length_c 22.8506 _cell_angle_alpha 90.0 _cell_angle_beta 140.1252 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.900282850 0.430657980 0.372895710 C2 C 0.776973900 -0.049769030 0.388223770 C3 C 0.510027660 0.550655140 0.117768410 C4 C 0.918394900 0.267522910 0.462814960 C5 C 0.886394820 0.150120700 0.463935090 C6 C 0.409371810 0.768571260 0.104318050 C7 C 0.688631090 0.407086450 0.209713220 C8 C 0.374711110 0.586371790 0.027640310 C9 C 0.811319000 0.074212470 0.387830800 C10 C 0.586269880 0.624713150 0.194920650 C11 C 0.898937040 -0.005682200 0.543184500 C12 C 0.768455750 0.117088540 0.310375190 C13 C 0.966357210 0.407708690 0.348886510 C14 C 0.714480760 0.589955320 0.280048090 C15 C 0.761377330 0.292145150 0.231340020 C16 C 0.799589520 0.231648350 0.309158600 C17 C 1.133511220 0.422857740 0.363341650 C18 C 0.875057850 0.306957120 0.386043730 C19 C 1.086285140 0.452809820 0.394476270 C20 C 0.764158610 0.482294710 0.286654260 C21 C 1.108179870 0.315807790 0.253385910 C22 C 0.563516470 0.441158980 0.126681560 C23 C 0.937192850 0.303313050 0.241692790 C24 C 0.890941120 0.332456130 0.271980380 C25 C 1.059389080 0.348009620 0.286846160 C26 C 1.302129300 0.439286160 0.379070930 C27 C 0.330943000 0.701593580 0.027528250 C28 C 0.827154220 -0.083177770 0.472355850 C29 C 1.235807830 0.367833080 0.306012160 N1 N 0.533364590 0.732415290 0.185939360 N2 N 0.928411850 0.107687800 0.540053960 N3 N 1.253723830 0.466719930 0.407634210 H1 H 0.958506300 0.488723630 0.432233800 H2 H 0.588092820 0.785266740 0.241233230 H3 H 0.976384160 0.325391280 0.521904400 H4 H 0.982112640 0.162158390 0.594429560 H5 H 0.710828060 0.056455120 0.252906750 H6 H 0.772511600 0.647764040 0.339171940 H7 H 0.703232920 0.234170170 0.172089100 H8 H 1.144251450 0.510651770 0.453575600 H9 H 0.502324010 0.386186080 0.066006440 H10 H 0.882510330 0.245933450 0.183023790 H11 H 1.306595290 0.520261890 0.462353930 H12 H 1.276722950 0.347794420 0.285095410 H13 H 0.805466540 -0.172303060 0.476919950 H14 H 0.233278400 0.732659060 -0.036031870 H15 H 0.937056390 -0.028898180 0.606221650 H16 H 0.378567300 0.854379740 0.105558830 H17 H 1.397042150 0.478738720 0.418995330 O1 O 0.306671660 0.523033610 -0.040421220 O2 O 1.044999710 0.250713640 0.186802400 O3 O 0.711582170 -0.117307380 0.322542010 #END data_TH1_00736 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 +x,-y,1/2+z _cell_length_a 11.1874 _cell_length_b 11.0994 _cell_length_c 12.8102 _cell_angle_alpha 90.0 _cell_angle_beta 89.8367 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.040095910 0.529042510 0.407786410 C2 C -0.418359980 0.343301610 0.545869890 C3 C 0.172327420 0.670121440 0.699214770 C4 C -0.110964220 0.352480180 0.416373930 C5 C -0.223139320 0.310600190 0.451311440 C6 C 0.399560040 0.611802910 0.772240910 C7 C 0.020239370 0.650446300 0.566856100 C8 C 0.212089740 0.722055800 0.800329010 C9 C -0.299854500 0.386462710 0.508623960 C10 C 0.247209290 0.593155390 0.641165160 C11 C -0.367762970 0.150791390 0.462564320 C12 C -0.263084620 0.504980500 0.530694840 C13 C 0.005287510 0.642379190 0.347427650 C14 C 0.208586400 0.544435430 0.545369210 C15 C -0.100034310 0.671058790 0.513589930 C16 C -0.153631560 0.546008050 0.496662600 C17 C 0.000830510 0.780195030 0.202985300 C18 C -0.077447860 0.468900280 0.439171870 C19 C 0.041191080 0.671512370 0.247663070 C20 C 0.096323890 0.573276560 0.509328790 C21 C -0.118147360 0.972722710 0.213038300 C22 C 0.058088240 0.697918130 0.660336300 C23 C -0.110158720 0.825620090 0.361132960 C24 C -0.070850260 0.719585570 0.404866040 C25 C -0.075013260 0.857876420 0.259338520 C26 C -0.002360440 0.916947520 0.057402010 C27 C 0.332037860 0.686318420 0.831849650 C28 C -0.445708400 0.219041120 0.517970100 C29 C -0.075342270 0.995590620 0.107317680 N1 N 0.359583320 0.565960540 0.679626760 N2 N -0.259555310 0.194002290 0.429731650 N3 N 0.035278840 0.812181900 0.102828350 H1 H 0.098840000 0.469507830 0.363438190 H2 H 0.413015800 0.510871440 0.637960910 H3 H -0.052421870 0.293207740 0.372200320 H4 H -0.204517770 0.139874650 0.388716500 H5 H -0.324180270 0.561116470 0.574982450 H6 H 0.267069190 0.485130120 0.501168470 H7 H -0.158685930 0.730499880 0.557878380 H8 H 0.099711620 0.612195140 0.203512680 H9 H 0.002600870 0.757435090 0.706875660 H10 H -0.168582030 0.887356390 0.402460520 H11 H 0.089552480 0.756464080 0.062648450 H12 H -0.103561230 1.077755690 0.069274310 H13 H -0.530660100 0.182248360 0.542835130 H14 H 0.366198860 0.721104850 0.904769800 H15 H -0.386519840 0.058325780 0.441099710 H16 H 0.488850260 0.584263340 0.794371510 H17 H 0.030344310 0.932393050 -0.021132340 O1 O 0.148109860 0.789307480 0.852104890 O2 O -0.184281380 1.041673380 0.260918310 O3 O -0.486501520 0.408046370 0.595972720 #END data_TH1_00737 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,1/2+y,1/2-z 4 1/2-x,-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,1/2-y,1/2+z 8 1/2+x,+y,1/2-z _cell_length_a 27.6367 _cell_length_b 48.2863 _cell_length_c 6.9197 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.832373890 0.579379360 0.790243790 C2 C 1.001292490 0.539300340 1.201410700 C3 C 0.812245870 0.657790580 1.077982830 C4 C 0.919091830 0.559093850 0.780530680 C5 C 0.959464160 0.549508220 0.885634300 C6 C 0.801613490 0.706862140 0.870091190 C7 C 0.824042200 0.608227300 1.080045270 C8 C 0.805427470 0.684068850 1.186672540 C9 C 0.958934860 0.549362430 1.089022880 C10 C 0.813345920 0.657515980 0.874637880 C11 C 1.040015360 0.530669300 0.888028430 C12 C 0.917486810 0.558934260 1.186452720 C13 C 0.791692040 0.561528170 0.872835110 C14 C 0.819825510 0.632475490 0.773060290 C15 C 0.830482140 0.579327020 1.166106090 C16 C 0.878050930 0.568298370 1.084110650 C17 C 0.722988660 0.531094290 0.866533890 C18 C 0.879051840 0.568332710 0.879893930 C19 C 0.758435940 0.546582390 0.767555430 C20 C 0.825075300 0.608239590 0.875831990 C21 C 0.684332070 0.514623940 1.175806760 C22 C 0.817712500 0.632686650 1.178943380 C23 C 0.756020570 0.546360170 1.173407190 C24 C 0.790641630 0.561489750 1.077048700 C25 C 0.721543140 0.530878290 1.069847110 C26 C 0.654199310 0.500622620 0.856864020 C27 C 0.800212600 0.708564640 1.065384170 C28 C 1.041854640 0.529979160 1.083565370 C29 C 0.650804570 0.499527130 1.051977630 N1 N 0.807958010 0.682253700 0.775678550 N2 N 1.000308530 0.540082280 0.790151580 N3 N 0.689009370 0.515840850 0.765005610 H1 H 0.833167900 0.579402470 0.632683960 H2 H 0.808755910 0.682008860 0.630181580 H3 H 0.919868210 0.559121200 0.623588400 H4 H 1.000609200 0.540206590 0.644617240 H5 H 0.918220160 0.558558260 1.343056440 H6 H 0.820618900 0.632488530 0.616119130 H7 H 0.829691070 0.579305980 1.323427820 H8 H 0.759234890 0.546611330 0.610614980 H9 H 0.816697660 0.633596020 1.335415540 H10 H 0.753933750 0.545765030 1.329783270 H11 H 0.690110840 0.516025540 0.619535850 H12 H 0.622847340 0.487296880 1.120377180 H13 H 1.073801190 0.522414510 1.156802510 H14 H 0.795143770 0.728347280 1.135835620 H15 H 1.069782450 0.523829420 0.798077830 H16 H 0.797805800 0.724829890 0.777614810 H17 H 0.629625380 0.489549350 0.762524730 O1 O 0.804378580 0.684739750 1.363950290 O2 O 0.682461400 0.514176170 1.353010610 O3 O 1.001539850 0.539016980 1.378785890 #END data_TH1_00738 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,+z 3 1/4-x,1/4+y,1/4+z 4 1/4+x,1/4-y,1/4+z 5 +x,1/2+y,1/2+z 6 -x,1/2-y,1/2+z 7 1/4-x,3/4+y,3/4+z 8 1/4+x,3/4-y,3/4+z 9 1/2+x,+y,1/2+z 10 1/2-x,-y,1/2+z 11 3/4-x,1/4+y,3/4+z 12 3/4+x,1/4-y,3/4+z 13 1/2+x,1/2+y,+z 14 1/2-x,1/2-y,+z 15 3/4-x,3/4+y,1/4+z 16 3/4+x,3/4-y,1/4+z _cell_length_a 34.4391 _cell_length_b 22.9087 _cell_length_c 12.5945 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.752844110 0.406649700 0.479252280 C2 C 0.818361900 0.269720660 0.135877200 C3 C 0.647984130 0.308682220 0.537100870 C4 C 0.811508240 0.351164880 0.399448400 C5 C 0.826390830 0.317976880 0.314399940 C6 C 0.627683290 0.272186020 0.740809740 C7 C 0.692779470 0.358837620 0.421115710 C8 C 0.611404790 0.275076010 0.551200010 C9 C 0.802985500 0.304679730 0.226037480 C10 C 0.671991300 0.321961880 0.624256020 C11 C 0.879573910 0.265648350 0.235324880 C12 C 0.764429460 0.324977990 0.223633290 C13 C 0.738149050 0.461194710 0.422206890 C14 C 0.706611280 0.353864800 0.609964070 C15 C 0.708982040 0.382663980 0.316850960 C16 C 0.749854410 0.357372960 0.306570360 C17 C 0.730237940 0.563680930 0.388507950 C18 C 0.773668380 0.370423000 0.394832840 C19 C 0.746185290 0.518092190 0.449791880 C20 C 0.716625950 0.371884590 0.509313330 C21 C 0.689479740 0.599044900 0.235219690 C22 C 0.658999570 0.327697710 0.435215980 C23 C 0.698777190 0.492747040 0.274233830 C24 C 0.714315030 0.448196290 0.333959050 C25 C 0.706459330 0.551334470 0.300435690 C26 C 0.722701190 0.666525960 0.356226160 C27 C 0.603318600 0.257973980 0.660447540 C28 C 0.858631090 0.251344910 0.148096970 C29 C 0.699628480 0.657658090 0.270643650 N1 N 0.661075620 0.303188440 0.724425730 N2 N 0.864319740 0.297929940 0.316554270 N3 N 0.737744050 0.621379220 0.414109280 H1 H 0.771230450 0.416702030 0.547332330 H2 H 0.678296770 0.312740030 0.786674840 H3 H 0.829812140 0.361186050 0.467277750 H4 H 0.881014190 0.307493100 0.379861340 H5 H 0.747162690 0.313996930 0.154498110 H6 H 0.724934550 0.363887670 0.677753560 H7 H 0.690622700 0.372622710 0.248877520 H8 H 0.764498490 0.528090110 0.517613810 H9 H 0.639890980 0.316772800 0.369772790 H10 H 0.680363300 0.484695580 0.205983470 H11 H 0.754765700 0.630112770 0.477161070 H12 H 0.688168250 0.694296220 0.226471100 H13 H 0.871527560 0.225740300 0.085154040 H14 H 0.577112760 0.233395920 0.675968380 H15 H 0.909522290 0.252400610 0.245799180 H16 H 0.622162020 0.259866490 0.822459180 H17 H 0.730555560 0.709742320 0.383725570 O1 O 0.590089270 0.263048750 0.476213630 O2 O 0.668669230 0.589177570 0.158158170 O3 O 0.798413000 0.257653220 0.058150710 #END data_TH1_00739 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,1/2+y,1/2-z 4 1/2-x,-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,1/2-y,1/2+z 8 1/2+x,+y,1/2-z _cell_length_a 26.7087 _cell_length_b 16.5941 _cell_length_c 12.1954 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.959031920 0.727305100 0.810527620 C2 C 0.766856660 0.839944130 0.650790830 C3 C 1.022630610 0.639469200 0.508143030 C4 C 0.892965070 0.841161340 0.797729740 C5 C 0.846028680 0.866349010 0.757403180 C6 C 1.118108330 0.685468510 0.440294460 C7 C 0.956030910 0.647125050 0.641721130 C8 C 1.042190770 0.606827910 0.402977390 C9 C 0.816416250 0.814055120 0.693756880 C10 C 1.051442390 0.692442430 0.572506960 C11 C 0.782998080 0.969214350 0.741881520 C12 C 0.834295410 0.736089150 0.670796370 C13 C 0.945233470 0.650026420 0.871526630 C14 C 1.032521340 0.723017700 0.672102110 C15 C 0.905023220 0.629492900 0.693066700 C16 C 0.880096850 0.711403770 0.710082470 C17 C 0.942865060 0.556441870 1.021629310 C18 C 0.909461790 0.764513280 0.773908430 C19 C 0.958751470 0.630617220 0.977242700 C20 C 0.985352560 0.700272860 0.705582450 C21 C 0.896657690 0.424560840 1.004933860 C22 C 0.974560120 0.617340380 0.544540010 C23 C 0.900414920 0.524484330 0.851214940 C24 C 0.915888400 0.596851790 0.807756360 C25 C 0.913629410 0.502947750 0.959003900 C26 C 0.940984720 0.463592430 1.172985270 C27 C 1.092362970 0.634352860 0.374584280 C28 C 0.752700640 0.921955420 0.680264260 C29 C 0.912833380 0.409474670 1.117209970 N1 N 1.098735000 0.714113110 0.536474150 N2 N 0.828340740 0.943046510 0.779842860 N3 N 0.955816220 0.535081380 1.127677190 H1 H 0.981673080 0.768309020 0.859762460 H2 H 1.119286000 0.752023450 0.582659310 H3 H 0.915529910 0.881986060 0.846771530 H4 H 0.849592710 0.980365250 0.825394120 H5 H 0.810610610 0.697290270 0.621572390 H6 H 1.055060150 0.763862450 0.721170550 H7 H 0.882417930 0.588553520 0.643898830 H8 H 0.981306880 0.671471470 1.026259760 H9 H 0.953324560 0.576459820 0.493123870 H10 H 0.877885540 0.481989570 0.805140640 H11 H 0.976737880 0.573449340 1.172339430 H12 H 0.901696790 0.353421130 1.155327090 H13 H 0.717034870 0.944407700 0.651445210 H14 H 1.108716820 0.612748240 0.298966520 H15 H 0.773116590 1.030278970 0.764609610 H16 H 1.155413830 0.706571440 0.420566850 H17 H 0.953353320 0.453441350 1.256436890 O1 O 1.017643290 0.560591190 0.345684650 O2 O 0.871160700 0.377091880 0.951635270 O3 O 0.740491690 0.795250780 0.595127010 #END data_TH1_00740 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,1/2+y,1/2-z 4 1/2-x,-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,1/2-y,1/2+z 8 1/2+x,+y,1/2-z _cell_length_a 12.2678 _cell_length_b 22.0098 _cell_length_c 21.2855 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.496194060 0.269871200 0.555801960 C2 C 0.170542850 0.458792520 0.526713350 C3 C 0.360314160 0.173322580 0.713830930 C4 C 0.362735200 0.328929670 0.483976170 C5 C 0.283855490 0.375252190 0.478786690 C6 C 0.331555890 0.047718960 0.711145630 C7 C 0.419511170 0.265255240 0.662101290 C8 C 0.313018860 0.143022370 0.770007820 C9 C 0.253620750 0.409824540 0.531614950 C10 C 0.390131160 0.139667900 0.660295210 C11 C 0.158111960 0.432038120 0.415027740 C12 C 0.303241680 0.397539530 0.589851890 C13 C 0.592251450 0.304110770 0.584651560 C14 C 0.434924390 0.168873520 0.607290520 C15 C 0.441736530 0.333115410 0.654161940 C16 C 0.380240280 0.352344860 0.595005530 C17 C 0.777533220 0.337743430 0.595371230 C18 C 0.409871170 0.317964320 0.541584900 C19 C 0.698130520 0.303449930 0.563179910 C20 C 0.449115620 0.230923700 0.608642510 C21 C 0.832237340 0.408508690 0.682981330 C22 C 0.375808370 0.236672700 0.713792740 C23 C 0.640328710 0.371929610 0.669454310 C24 C 0.562724130 0.338483990 0.638096610 C25 C 0.749209590 0.372168220 0.648651900 C26 C 0.963567010 0.370848240 0.605234570 C27 C 0.301195710 0.077381880 0.764079760 C28 C 0.125391040 0.466920820 0.463939180 C29 C 0.941769270 0.404896690 0.656728300 N1 N 0.374783090 0.077331150 0.660470230 N2 N 0.234864670 0.387436220 0.421540580 N3 N 0.884750110 0.338060920 0.575012330 H1 H 0.519018530 0.243357700 0.514570360 H2 H 0.396177170 0.053339790 0.622113880 H3 H 0.385491250 0.302508280 0.442918650 H4 H 0.256617720 0.362640310 0.383803400 H5 H 0.278180920 0.424952380 0.629619220 H6 H 0.457670980 0.142482630 0.566210230 H7 H 0.418939780 0.359585700 0.695332080 H8 H 0.720839740 0.277032390 0.522111110 H9 H 0.352030510 0.261279180 0.755725410 H10 H 0.621154640 0.398894290 0.710612500 H11 H 0.904834650 0.313395530 0.536878520 H12 H 1.005915910 0.430332700 0.679602100 H13 H 0.064478070 0.501856570 0.457280540 H14 H 0.267227940 0.052662790 0.803389160 H15 H 0.125512950 0.437414460 0.368062780 H16 H 0.323393510 -0.001018520 0.705878290 H17 H 1.044416140 0.367608800 0.585058560 O1 O 0.286481010 0.171569110 0.817128170 O2 O 0.809171140 0.438801490 0.729539620 O3 O 0.143055710 0.489422200 0.572227050 #END data_TH1_00741 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 1/2-x,1/2+y,-z 4 -x,-y,+z _cell_length_a 19.4273 _cell_length_b 24.9945 _cell_length_c 6.9208 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.870781880 0.840816430 0.241092740 C2 C 1.085780090 0.961125170 0.627340090 C3 C 0.692463450 0.905799680 0.528994880 C4 C 0.979255370 0.900735110 0.218774750 C5 C 1.030694690 0.929549010 0.317916560 C6 C 0.580091550 0.944534680 0.321251840 C7 C 0.805549090 0.865645100 0.530931450 C8 C 0.632719260 0.927628810 0.637739440 C9 C 1.031788190 0.930879050 0.521208950 C10 C 0.692687090 0.904568790 0.325672830 C11 C 1.131512650 0.985321750 0.308591790 C12 C 0.980744770 0.903013010 0.624584490 C13 C 0.877835380 0.785199620 0.330458220 C14 C 0.749615430 0.883770730 0.224043910 C15 C 0.871652230 0.842645540 0.616910060 C16 C 0.930498780 0.874871430 0.528065630 C17 C 0.889497120 0.689562440 0.335737590 C18 C 0.929993030 0.873858580 0.323877280 C19 C 0.883332180 0.737692360 0.230883110 C20 C 0.805114170 0.864639550 0.326742360 C21 C 0.896515670 0.639463550 0.651223710 C22 C 0.749939710 0.885956870 0.629880060 C23 C 0.884336730 0.739148310 0.636749070 C24 C 0.878312050 0.786162010 0.534651140 C25 C 0.890041190 0.689963790 0.539097640 C26 C 0.901153220 0.593773250 0.337665820 C27 C 0.576592870 0.946881210 0.516526730 C28 C 1.135504170 0.988224740 0.503694720 C29 C 0.902014900 0.591366790 0.533162550 N1 N 0.636051600 0.924126300 0.226787450 N2 N 1.080984160 0.957021030 0.216574020 N3 N 0.895112360 0.641098650 0.240031920 H1 H 0.870415320 0.840051820 0.083551580 H2 H 0.636321420 0.923205700 0.081306860 H3 H 0.978870130 0.899964410 0.061853140 H4 H 1.080100360 0.956017080 0.071119830 H5 H 0.983008030 0.904829880 0.780948100 H6 H 0.749273210 0.883001150 0.067121300 H7 H 0.872015250 0.843412730 0.774212800 H8 H 0.882960750 0.736944400 0.073959800 H9 H 0.748173370 0.887467790 0.786336700 H10 H 0.884915070 0.738103650 0.793325340 H11 H 0.894710860 0.640905370 0.094517330 H12 H 0.906851760 0.553297650 0.606205680 H13 H 1.176106990 1.010949820 0.572222500 H14 H 0.531598860 0.963263970 0.587019820 H15 H 1.167981820 1.005176080 0.214387850 H16 H 0.538915370 0.958638580 0.228831410 H17 H 0.905179930 0.558477700 0.247557650 O1 O 0.631549630 0.929063670 0.814996330 O2 O 0.897070670 0.638975070 0.828570890 O3 O 1.087600810 0.962785670 0.804527920 #END data_TH1_00742 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,1/2+y,1/2-z 4 1/2-x,-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,1/2-y,1/2+z 8 1/2+x,+y,1/2-z _cell_length_a 22.6713 _cell_length_b 19.7688 _cell_length_c 11.2913 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.342432970 0.288100860 0.033727320 C2 C 0.426107460 0.539983620 -0.169015400 C3 C 0.264641590 0.363548730 0.356398710 C4 C 0.347768470 0.369708670 -0.145389340 C5 C 0.368927210 0.431387080 -0.191517750 C6 C 0.150095750 0.328821840 0.422382720 C7 C 0.345037900 0.354714630 0.216889710 C8 C 0.240655510 0.391411600 0.468848030 C9 C 0.403543850 0.474816110 -0.121331920 C10 C 0.230563000 0.320553460 0.284358010 C11 C 0.375796360 0.509666450 -0.353969930 C12 C 0.416806980 0.455855840 -0.004193100 C13 C 0.399306070 0.254635130 0.076522840 C14 C 0.253759930 0.294415790 0.177914500 C15 C 0.406325450 0.367477290 0.165291080 C16 C 0.396192070 0.395678540 0.040978430 C17 C 0.471322170 0.166411800 0.098065250 C18 C 0.361475970 0.352524890 -0.030450310 C19 C 0.417335890 0.189690300 0.051343260 C20 C 0.310349510 0.311586380 0.145360780 C21 C 0.563344290 0.184824990 0.219138640 C22 C 0.322325320 0.380175380 0.320753090 C23 C 0.486723680 0.274928610 0.193531330 C24 C 0.434044130 0.297733400 0.148011930 C25 C 0.506333410 0.208814390 0.169375400 C26 C 0.542862740 0.077350190 0.118482250 C27 C 0.180501800 0.370381910 0.495643960 C28 C 0.409266520 0.553685370 -0.291255160 C29 C 0.578595420 0.115505150 0.187611800 N1 N 0.173809940 0.304282730 0.319666420 N2 N 0.355935110 0.450188470 -0.306753220 N3 N 0.490730620 0.101370940 0.074453830 H1 H 0.315647240 0.254828190 -0.021422160 H2 H 0.149504430 0.273509020 0.267984210 H3 H 0.321084970 0.336552820 -0.200290930 H4 H 0.331156040 0.419038300 -0.356811990 H5 H 0.443547260 0.490397750 0.047543190 H6 H 0.227095460 0.261272040 0.122953110 H7 H 0.433066720 0.400702420 0.220359790 H8 H 0.390642890 0.156559640 -0.003586360 H9 H 0.347421760 0.413388220 0.378165840 H10 H 0.514684310 0.306310710 0.248722410 H11 H 0.465608130 0.071117200 0.023409460 H12 H 0.619574100 0.095045280 0.221108650 H13 H 0.424304730 0.600349080 -0.331113090 H14 H 0.160512170 0.388962630 0.576303000 H15 H 0.362853150 0.518970630 -0.444865690 H16 H 0.105376870 0.312654580 0.440807800 H17 H 0.553452860 0.025763470 0.094126680 O1 O 0.269664540 0.428989760 0.532855820 O2 O 0.594490400 0.221014940 0.281529350 O3 O 0.456337330 0.578546720 -0.109219540 #END data_TH1_00743 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,-y,1/2-z 3 -x,1/2+y,1/2-z 4 1/2-x,1/2-y,+z 5 -x,-y,-z 6 1/2-x,+y,1/2+z 7 +x,1/2-y,1/2+z 8 1/2+x,1/2+y,-z _cell_length_a 18.8487 _cell_length_b 20.5558 _cell_length_c 13.5063 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.001457450 0.275664990 0.386247470 C2 C 0.064870840 0.034559180 0.181573300 C3 C -0.199003150 0.323055560 0.250052690 C4 C 0.037193700 0.154118180 0.394161300 C5 C 0.052245210 0.096424490 0.341747040 C6 C -0.317933180 0.353861890 0.363412140 C7 C -0.075386640 0.292549480 0.241984680 C8 C -0.266388400 0.338915790 0.198133450 C9 C 0.049103800 0.095112010 0.237648100 C10 C -0.194900170 0.323481550 0.354103230 C11 C 0.085227350 -0.016588470 0.343258920 C12 C 0.030691370 0.152269270 0.186382970 C13 C 0.052783100 0.323777820 0.338283230 C14 C -0.130721020 0.308372570 0.402556460 C15 C -0.004731090 0.274522080 0.193842040 C16 C 0.015981180 0.208621850 0.237416040 C17 C 0.142776510 0.406360520 0.331806580 C18 C 0.019333540 0.209280480 0.341954420 C19 C 0.098702270 0.364680980 0.387407180 C20 C -0.071984240 0.293158590 0.346520100 C21 C 0.186202630 0.449984020 0.168251710 C22 C -0.138070500 0.307311610 0.194820690 C23 C 0.092509070 0.363894320 0.179597310 C24 C 0.049450230 0.323183990 0.233742290 C25 C 0.139983020 0.406249250 0.227669990 C26 C 0.232941440 0.489079270 0.327040980 C27 C -0.325462820 0.354340370 0.263685180 C28 C 0.083171970 -0.021144260 0.243258280 C29 C 0.232884200 0.491384080 0.226820970 N1 N -0.254953140 0.338992060 0.408259160 N2 N 0.070363640 0.040096510 0.391996430 N3 N 0.189543010 0.448099690 0.378911520 H1 H 0.004048510 0.276143120 0.466903250 H2 H -0.251896590 0.339268080 0.482702310 H3 H 0.039766270 0.154615080 0.474500600 H4 H 0.072575080 0.041145670 0.466481850 H5 H 0.028732520 0.149659280 0.106268830 H6 H -0.128115260 0.308842490 0.482894120 H7 H -0.007323730 0.274042970 0.113308610 H8 H 0.101266620 0.365148250 0.467747410 H9 H -0.142968850 0.307416130 0.114853300 H10 H 0.091628640 0.364980740 0.099364640 H11 H 0.191452880 0.448098690 0.453430350 H12 H 0.267854600 0.524346120 0.187910190 H13 H 0.095206520 -0.066694690 0.206866240 H14 H -0.376001400 0.366305050 0.230421090 H15 H 0.098717910 -0.057433360 0.390301420 H16 H -0.361205360 0.365186710 0.413291730 H17 H 0.267240650 0.519455730 0.371798660 O1 O -0.271044290 0.338792680 0.107483300 O2 O 0.184538930 0.450623950 0.077403810 O3 O 0.062397520 0.032422960 0.090814230 #END data_TH1_00744 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,+z 3 1/4-x,1/4+y,1/4+z 4 1/4+x,1/4-y,1/4+z 5 +x,1/2+y,1/2+z 6 -x,1/2-y,1/2+z 7 1/4-x,3/4+y,3/4+z 8 1/4+x,3/4-y,3/4+z 9 1/2+x,+y,1/2+z 10 1/2-x,-y,1/2+z 11 3/4-x,1/4+y,3/4+z 12 3/4+x,1/4-y,3/4+z 13 1/2+x,1/2+y,+z 14 1/2-x,1/2-y,+z 15 3/4-x,3/4+y,1/4+z 16 3/4+x,3/4-y,1/4+z _cell_length_a 50.8782 _cell_length_b 34.9903 _cell_length_c 6.923 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.416440150 0.444778740 0.781462560 C2 C 0.467613370 0.568391960 0.369159820 C3 C 0.452692120 0.348200650 0.500344380 C4 C 0.442580890 0.508266420 0.790499520 C5 C 0.454816930 0.537807010 0.685127530 C6 C 0.475714820 0.289302250 0.712196580 C7 C 0.429620520 0.408518100 0.494183730 C8 C 0.464826110 0.315780240 0.393879210 C9 C 0.454775690 0.537396420 0.481828530 C10 C 0.452742310 0.349345720 0.703570790 C11 C 0.479116320 0.596757450 0.682111790 C12 C 0.442334850 0.507042050 0.384760790 C13 C 0.388708420 0.445094490 0.696886440 C14 C 0.441174850 0.380227560 0.803029490 C15 C 0.416090300 0.443347570 0.405773160 C16 C 0.430383520 0.478185240 0.487365240 C17 C 0.341517160 0.446174520 0.699733380 C18 C 0.430565260 0.478943560 0.691488190 C19 C 0.365606850 0.446015080 0.800421140 C20 C 0.429803700 0.409316020 0.698301760 C21 C 0.315754490 0.445566900 0.388739870 C22 C 0.440918880 0.378353240 0.397355180 C23 C 0.364972810 0.444476200 0.394737330 C24 C 0.388502850 0.444317240 0.492765680 C25 C 0.341037570 0.445407650 0.496492410 C26 C 0.294262510 0.447260890 0.705942870 C27 C 0.476335580 0.286450520 0.517136410 C28 C 0.479784460 0.598082190 0.486642740 C29 C 0.292424190 0.446555020 0.510797870 N1 N 0.464344070 0.319631670 0.804529470 N2 N 0.467080990 0.567711310 0.780254270 N3 N 0.317931160 0.447086440 0.799483440 H1 H 0.416587900 0.445377870 0.938950020 H2 H 0.464357160 0.320509530 0.949937630 H3 H 0.442724230 0.508851530 0.947369900 H4 H 0.467087930 0.567946050 0.925725250 H5 H 0.442648960 0.507557520 0.228217470 H6 H 0.441317430 0.380836550 0.959897730 H7 H 0.415944690 0.442747920 0.248523880 H8 H 0.365760910 0.446609120 0.957290130 H9 H 0.441204280 0.376621490 0.241031940 H10 H 0.363936000 0.443898340 0.238368090 H11 H 0.318320670 0.447633670 0.944904900 H12 H 0.273403330 0.446712360 0.441043760 H13 H 0.489465180 0.621450700 0.413189690 H14 H 0.485482900 0.262092310 0.448354330 H15 H 0.488043940 0.618550850 0.771794620 H16 H 0.484159950 0.267802610 0.806115440 H17 H 0.277153230 0.447999690 0.798981390 O1 O 0.464988810 0.314262880 0.216740660 O2 O 0.314923300 0.444895850 0.211569270 O3 O 0.467796700 0.568542170 0.191858100 #END data_TH1_00745 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 11.2707 _cell_length_b 12.0977 _cell_length_c 22.0323 _cell_angle_alpha 90.0 _cell_angle_beta 109.0113 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.092198550 0.001052840 0.291695950 C2 C 0.011247940 -0.334916970 0.461843460 C3 C 0.388291470 -0.154080210 0.238218090 C4 C -0.061062230 -0.126487790 0.324630490 C5 C -0.076949210 -0.208180900 0.366976690 C6 C 0.373878000 -0.175055270 0.110015220 C7 C 0.295814620 -0.092115940 0.316936800 C8 C 0.493847120 -0.208455090 0.223288790 C9 C 0.026849370 -0.248779970 0.416889860 C10 C 0.283089230 -0.113852300 0.188997930 C11 C -0.213505650 -0.329007850 0.400352880 C12 C 0.147041700 -0.206700870 0.424018840 C13 C 0.160848390 0.091613300 0.338242330 C14 C 0.183541400 -0.062415190 0.203710290 C15 C 0.285586380 -0.072615300 0.383558300 C16 C 0.162725870 -0.126970650 0.382732690 C17 C 0.202281640 0.275038760 0.381672400 C18 C 0.057698180 -0.086903740 0.332810910 C19 C 0.128638900 0.201802560 0.334617000 C20 C 0.190710870 -0.052072980 0.267051760 C21 C 0.385521670 0.312759910 0.481532800 C22 C 0.392889220 -0.142292070 0.302487170 C23 C 0.337697970 0.123245570 0.434053810 C24 C 0.265934590 0.051647730 0.388167750 C25 C 0.307163190 0.236310270 0.431640430 C26 C 0.242060030 0.459384820 0.424335030 C27 C 0.477632050 -0.215497580 0.155015830 C28 C -0.117731590 -0.371546100 0.449296370 C29 C 0.344017610 0.427538190 0.473600170 N1 N 0.278828350 -0.125575280 0.125795510 N2 N -0.195112590 -0.249766870 0.360070420 N3 N 0.172467480 0.386351580 0.379417330 H1 H 0.011131720 0.031930320 0.253185860 H2 H 0.203463950 -0.096729260 0.090653880 H3 H -0.141785030 -0.095711250 0.286263950 H4 H -0.269249230 -0.220602600 0.324320640 H5 H 0.225017270 -0.239670680 0.462910270 H6 H 0.102773850 -0.031646640 0.165367180 H7 H 0.366531550 -0.103452870 0.422007070 H8 H 0.047889200 0.232533280 0.296249320 H9 H 0.475161630 -0.174121590 0.339259970 H10 H 0.419004440 0.096037700 0.473119770 H11 H 0.097382110 0.413882850 0.343620840 H12 H 0.397167000 0.487313500 0.508374010 H13 H -0.135315650 -0.434181160 0.480345710 H14 H 0.551233100 -0.254213320 0.141000310 H15 H -0.309919840 -0.355176020 0.390296500 H16 H 0.360177280 -0.179531560 0.059079440 H17 H 0.209809040 0.544261630 0.417658860 O1 O 0.586360220 -0.244093590 0.265518900 O2 O 0.477348490 0.280605210 0.525466430 O3 O 0.100573120 -0.371398940 0.505646310 #END data_TH1_00746 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,-y,1/2-z 3 -x,1/2+y,1/2-z 4 1/2-x,1/2-y,+z 5 -x,-y,-z 6 1/2-x,+y,1/2+z 7 +x,1/2-y,1/2+z 8 1/2+x,1/2+y,-z _cell_length_a 20.9572 _cell_length_b 14.8759 _cell_length_c 19.588 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.307245830 0.403364100 0.840349120 C2 C 0.466789010 0.084827160 0.841499790 C3 C 0.452442720 0.608203530 0.853302930 C4 C 0.338517590 0.251208450 0.785486010 C5 C 0.378218900 0.174730700 0.787474800 C6 C 0.455041610 0.752797790 0.762830340 C7 C 0.402517380 0.470944090 0.891849000 C8 C 0.503885060 0.676346590 0.860767950 C9 C 0.424652920 0.165180380 0.838879590 C10 C 0.405902500 0.616033770 0.801840750 C11 C 0.409907270 0.032854530 0.739362090 C12 C 0.430981910 0.233121100 0.888408270 C13 C 0.278453600 0.402918450 0.911995590 C14 C 0.357331560 0.551025070 0.795239930 C15 C 0.392706780 0.387331380 0.935894400 C16 C 0.392277150 0.307811330 0.886545720 C17 C 0.195836910 0.408484890 0.996839550 C18 C 0.345832900 0.316568780 0.834649890 C19 C 0.214610070 0.410011810 0.927725210 C20 C 0.356069300 0.479608560 0.839948600 C21 C 0.222337890 0.398151980 1.122117020 C22 C 0.449886390 0.534460170 0.898216550 C23 C 0.306448860 0.392726880 1.031363270 C24 C 0.324859620 0.394209330 0.963935650 C25 C 0.241565290 0.399843110 1.049054110 C26 C 0.112341280 0.414221120 1.080949600 C27 C 0.501200750 0.749261520 0.811152400 C28 C 0.455455410 0.019538420 0.787363260 C29 C 0.153855150 0.406084330 1.133582440 N1 N 0.408542860 0.688677090 0.757715210 N2 N 0.372111610 0.107770150 0.738793170 N3 N 0.132020000 0.415484240 1.014404030 H1 H 0.271423000 0.410086680 0.800295000 H2 H 0.375192830 0.694146770 0.720930790 H3 H 0.302830650 0.257932540 0.745596750 H4 H 0.338857690 0.114745570 0.702056110 H5 H 0.467179450 0.223767410 0.927295710 H6 H 0.321639330 0.557693460 0.755350640 H7 H 0.428479020 0.380621970 0.975884600 H8 H 0.178940360 0.416713210 0.887816120 H9 H 0.486407090 0.530369270 0.937282460 H10 H 0.340471930 0.386162110 1.072747110 H11 H 0.099381360 0.421663180 0.976959850 H12 H 0.136800150 0.405309450 1.185692080 H13 H 0.484602240 -0.040448370 0.786435560 H14 H 0.537344360 0.801033550 0.813877240 H15 H 0.400789960 -0.014889720 0.698766040 H16 H 0.452273650 0.806429960 0.725545340 H17 H 0.061311220 0.420187670 1.088466660 O1 O 0.544906480 0.670699100 0.905291330 O2 O 0.261485280 0.390694220 1.168383830 O3 O 0.507569430 0.075274460 0.885891920 #END data_TH1_00747 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,1/2+y,1/2-z 4 1/2-x,-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,1/2-y,1/2+z 8 1/2+x,+y,1/2-z _cell_length_a 25.7441 _cell_length_b 23.3995 _cell_length_c 10.7457 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.074904460 0.696125250 0.671645390 C2 C -0.131456420 0.753835960 0.495396600 C3 C 0.149636580 0.659234520 0.321429470 C4 C -0.002774570 0.766450950 0.669363560 C5 C -0.052967310 0.778985660 0.624502110 C6 C 0.244213420 0.709191460 0.257253150 C7 C 0.079729470 0.647925870 0.469308470 C8 C 0.173177870 0.644553630 0.199171590 C9 C -0.078521740 0.741075880 0.543301880 C10 C 0.174305070 0.697463260 0.403487930 C11 C -0.126559700 0.842214210 0.617761270 C12 C -0.053272970 0.690358460 0.507334050 C13 C 0.067038550 0.636950970 0.728666300 C14 C 0.151631740 0.711070760 0.519197320 C15 C 0.028515360 0.625347270 0.521641910 C16 C -0.004284310 0.678055380 0.551021680 C17 C 0.071811970 0.563682360 0.884725430 C18 C 0.020944210 0.716489620 0.632526040 C19 C 0.081995540 0.620178120 0.846157430 C20 C 0.104909990 0.686378620 0.550855590 C21 C 0.035798050 0.465256280 0.844173360 C22 C 0.101917580 0.634692910 0.356414900 C23 C 0.031925930 0.543348910 0.685020100 C24 C 0.041835740 0.598471420 0.647216760 C25 C 0.046742570 0.524939110 0.804530390 C26 C 0.077016330 0.490939760 1.042335550 C27 C 0.222544720 0.672791990 0.174128690 C28 C -0.153265110 0.807623520 0.539529960 C29 C 0.053075570 0.451584740 0.969857030 N1 N 0.221261820 0.721548860 0.368800390 N2 N -0.077906920 0.828870170 0.659712220 N3 N 0.086352840 0.545442210 1.002277680 H1 H 0.094351410 0.725796440 0.734521650 H2 H 0.238845050 0.748890910 0.427660390 H3 H 0.016610560 0.795994810 0.731991420 H4 H -0.059548270 0.855935480 0.717814960 H5 H -0.073983370 0.662072040 0.444720470 H6 H 0.170988240 0.740623380 0.581856520 H7 H 0.009099270 0.595723330 0.458852750 H8 H 0.101368560 0.649742440 0.908760990 H9 H 0.083917690 0.605428180 0.291178950 H10 H 0.012704210 0.512495000 0.625508300 H11 H 0.104286460 0.573235800 1.059505530 H12 H 0.046246220 0.408796170 1.004224120 H13 H -0.191702080 0.819376020 0.507974660 H14 H 0.241664190 0.663886870 0.086628980 H15 H -0.142125360 0.882324520 0.651547200 H16 H 0.280857030 0.730565120 0.240287040 H17 H 0.090121850 0.481573380 1.135925700 O1 O 0.152270130 0.611332100 0.126327150 O2 O 0.013997310 0.430831540 0.775606410 O3 O -0.154375420 0.721339370 0.424500400 #END data_TH1_00748 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 13.6318 _cell_length_b 14.7671 _cell_length_c 19.952 _cell_angle_alpha 90.0 _cell_angle_beta 46.5491 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.176013230 0.400976700 0.968658460 C2 C 0.227663520 0.690031960 1.139487740 C3 C 0.187295020 0.169793530 1.095411720 C4 C 0.088241390 0.552522160 1.058624050 C5 C 0.104117750 0.621503900 1.099387800 C6 C -0.008232420 0.034211740 1.180654490 C7 C 0.276207050 0.311615030 1.012493320 C8 C 0.197492710 0.092016500 1.137687800 C9 C 0.209906400 0.617682300 1.096745850 C10 C 0.081591520 0.175353940 1.098061880 C11 C 0.028456700 0.762060250 1.182877180 C12 C 0.299891170 0.543929470 1.052788730 C13 C 0.315317470 0.399411030 0.870234110 C14 C 0.072925600 0.249412150 1.057735280 C15 C 0.372375680 0.392310920 0.962835940 C16 C 0.284547990 0.476539960 1.012969710 C17 C 0.476127420 0.400087760 0.704539960 C18 C 0.177885200 0.481202340 1.016104520 C19 C 0.340979720 0.402101060 0.790370700 C20 C 0.169546090 0.316371200 1.015631940 C21 C 0.726276010 0.393244140 0.610262320 C22 C 0.284506770 0.239280710 1.051885700 C23 C 0.553900820 0.392748520 0.783183320 C24 C 0.422059020 0.394702870 0.867016190 C25 C 0.583354350 0.395405400 0.700370480 C26 C 0.635407760 0.400824030 0.538664580 C27 C 0.090738140 0.024751290 1.180512860 C28 C 0.127921670 0.762486870 1.182769910 C29 C 0.743101610 0.396344210 0.529822480 N1 N -0.013928610 0.106869920 1.140947390 N2 N 0.015701710 0.694156420 1.142713870 N3 N 0.505421060 0.402684540 0.622929200 H1 H 0.093695030 0.404607470 0.971103120 H2 H -0.089474600 0.110986100 1.142761650 H3 H 0.006257710 0.556110950 1.061045970 H4 H -0.059924310 0.696750200 1.144526870 H5 H 0.380250010 0.542970370 1.051943520 H6 H -0.009051870 0.253057390 1.060153840 H7 H 0.454562660 0.388682340 0.960401760 H8 H 0.258960880 0.405711380 0.792829970 H9 H 0.364610590 0.233001530 1.051010700 H10 H 0.638695230 0.389147560 0.777630200 H11 H 0.428539380 0.406033220 0.626075340 H12 H 0.844748080 0.394965570 0.462171180 H13 H 0.135328340 0.817194630 1.215143190 H14 H 0.092467500 -0.033526180 1.212522280 H15 H -0.046527040 0.815292060 1.214667950 H16 H -0.088370120 -0.015045570 1.212119870 H17 H 0.645914610 0.403180450 0.479717080 O1 O 0.288862400 0.085948530 1.136118550 O2 O 0.821168020 0.389139500 0.605177240 O3 O 0.319224720 0.687911760 1.137938200 #END data_TH1_00749 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 6.919 _cell_length_b 25.7657 _cell_length_c 19.5086 _cell_angle_alpha 90.0 _cell_angle_beta 61.5171 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.383217340 0.833020520 0.896636850 C2 C -0.363131430 0.935818630 1.148606330 C3 C 0.379394700 0.907790060 0.699437270 C4 C 0.219590510 0.883847800 1.026862080 C5 C 0.034423970 0.908480010 1.087051590 C6 C 0.758653970 0.952259550 0.580616260 C7 C 0.200857920 0.861634130 0.821913990 C8 C 0.366067760 0.932912100 0.633193460 C9 C -0.166748220 0.909959130 1.085460200 C10 C 0.578446120 0.906321080 0.702527300 C11 C -0.128855730 0.955815070 1.207928520 C12 C -0.180802070 0.886481070 1.022855710 C13 C 0.293305030 0.778927970 0.896278480 C14 C 0.589194510 0.882387820 0.765619910 C15 C 0.013287040 0.835221220 0.892317180 C16 C -0.000248260 0.862424490 0.964058260 C17 C 0.284843250 0.685748960 0.897319340 C18 C 0.200797930 0.861212520 0.966365710 C19 C 0.389713540 0.732527910 0.897965740 C20 C 0.401788910 0.860424610 0.824302280 C21 C -0.027463300 0.637286010 0.894287720 C22 C 0.190678420 0.885008190 0.760287370 C23 C -0.009814640 0.734398410 0.893308210 C24 C 0.092309670 0.780093080 0.893931800 C25 C 0.084646320 0.686366380 0.894990320 C26 C 0.279698860 0.592419050 0.898384010 C27 C 0.572610400 0.955009150 0.574090900 C28 C -0.326955150 0.958615320 1.209924520 C29 C 0.087149870 0.590291990 0.896175640 N1 N 0.763887580 0.928775190 0.642560240 N2 N 0.047771540 0.931628910 1.148726120 N3 N 0.377424710 0.638421820 0.898962870 H1 H 0.538293080 0.832100160 0.898445980 H2 H 0.906141110 0.927678430 0.644890040 H3 H 0.374090500 0.882923610 1.028640250 H4 H 0.191881560 0.930526630 1.149743780 H5 H -0.337968280 0.888293540 1.023335790 H6 H 0.743625610 0.881461910 0.767446760 H7 H -0.141549830 0.836143970 0.890507900 H8 H 0.544189120 0.731624760 0.899762380 H9 H 0.039998630 0.886787040 0.756182270 H10 H -0.163992910 0.733555160 0.891524480 H11 H 0.520680390 0.638071560 0.900627440 H12 H 0.013958120 0.553281080 0.895765520 H13 H -0.463578750 0.978027590 1.257575010 H14 H 0.573756200 0.973858890 0.524362610 H15 H -0.098871920 0.972509650 1.252950260 H16 H 0.913607940 0.968446510 0.537305530 H17 H 0.367221020 0.557928810 0.899810500 O1 O 0.194053860 0.934605740 0.629445710 O2 O -0.202045650 0.637008850 0.892241930 O3 O -0.539958610 0.937535870 1.148261040 #END data_TH1_00750 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,+y,1/2-z 4 1/2-x,1/2-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,-y,1/2+z 8 1/2+x,1/2+y,1/2-z _cell_length_a 10.4257 _cell_length_b 15.6839 _cell_length_c 32.5028 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.059643990 0.818525740 0.355342540 C2 C -0.188874060 1.115686700 0.285190360 C3 C -0.112948890 0.818774150 0.475966700 C4 C -0.069216130 0.886836550 0.295724240 C5 C -0.128580210 0.960463420 0.279690480 C6 C -0.225988100 0.672596600 0.508602380 C7 C -0.001480970 0.887998530 0.420036410 C8 C -0.170608900 0.823475320 0.517750660 C9 C -0.126609400 1.037629130 0.301788740 C10 C -0.114976980 0.742458360 0.453192350 C11 C -0.248263150 1.028248530 0.225551870 C12 C -0.064476030 1.040384190 0.340201490 C13 C 0.195689680 0.850417080 0.363582740 C14 C -0.059990980 0.738726120 0.413599880 C15 C 0.064634160 0.960365290 0.396800610 C16 C -0.006490470 0.968587070 0.355899230 C17 C 0.425917310 0.849252180 0.361421520 C18 C -0.009160670 0.891499730 0.333391640 C19 C 0.307500500 0.811284540 0.351248970 C20 C -0.004158940 0.810957440 0.397492510 C21 C 0.554334730 0.966617550 0.394743290 C22 C -0.055190480 0.891521530 0.458675360 C23 C 0.314139470 0.964448670 0.396006260 C24 C 0.198476570 0.927481740 0.386107280 C25 C 0.430033430 0.925985080 0.383837440 C26 C 0.656424980 0.846808720 0.358894050 C27 C -0.227271760 0.743902640 0.532105850 C28 C -0.249855190 1.104385830 0.245210470 C29 C 0.667099760 0.920481540 0.380363840 N1 N -0.171889530 0.670972400 0.470289080 N2 N -0.189825360 0.957940960 0.241901040 N3 N 0.540124910 0.811541830 0.349491360 H1 H 0.057546800 0.759066300 0.337964270 H2 H -0.173230350 0.616433490 0.453939140 H3 H -0.071286140 0.827596930 0.278424840 H4 H -0.191124330 0.902658180 0.226143190 H5 H -0.064662220 1.100743060 0.356449260 H6 H -0.062057780 0.679514020 0.396278480 H7 H 0.066718890 1.019733260 0.414153970 H8 H 0.305378050 0.752055720 0.333941610 H9 H -0.055195030 0.949280740 0.476991870 H10 H 0.320564790 1.023480690 0.413229250 H11 H 0.536953600 0.756638100 0.333454680 H12 H 0.760514850 0.946773520 0.387325400 H13 H -0.296907780 1.158848160 0.231468910 H14 H -0.270840380 0.743156120 0.562302470 H15 H -0.293024150 1.018636920 0.195837250 H16 H -0.267595280 0.612905330 0.518744300 H17 H 0.739090460 0.811643900 0.347958890 O1 O -0.169838570 0.889419080 0.538088820 O2 O 0.559938720 1.033493540 0.414278810 O3 O -0.188235190 1.183559510 0.303993340 #END data_TH1_00751 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,+z 3 1/4-x,1/4+y,1/4+z 4 1/4+x,1/4-y,1/4+z 5 +x,1/2+y,1/2+z 6 -x,1/2-y,1/2+z 7 1/4-x,3/4+y,3/4+z 8 1/4+x,3/4-y,3/4+z 9 1/2+x,+y,1/2+z 10 1/2-x,-y,1/2+z 11 3/4-x,1/4+y,3/4+z 12 3/4+x,1/4-y,3/4+z 13 1/2+x,1/2+y,+z 14 1/2-x,1/2-y,+z 15 3/4-x,3/4+y,1/4+z 16 3/4+x,3/4-y,1/4+z _cell_length_a 38.8568 _cell_length_b 49.702 _cell_length_c 6.9098 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.437868100 0.828084450 0.558463010 C2 C 0.544101960 0.766605520 0.168590290 C3 C 0.347982170 0.796279260 0.272243040 C4 C 0.491648160 0.797438640 0.579294940 C5 C 0.517059430 0.782715320 0.479275100 C6 C 0.291670150 0.777314060 0.481662660 C7 C 0.404828470 0.815935570 0.268947350 C8 C 0.317856230 0.785595670 0.164042630 C9 C 0.517431410 0.782060460 0.275646280 C10 C 0.348267930 0.796878030 0.475884480 C11 C 0.567034090 0.754191770 0.487200550 C12 C 0.492046950 0.796324290 0.172823350 C13 C 0.441755650 0.856026290 0.468991460 C14 C 0.376972380 0.807057160 0.576991760 C15 C 0.437985160 0.827195900 0.182039900 C16 C 0.467224890 0.810704130 0.270199350 C17 C 0.448326950 0.904062570 0.463768790 C18 C 0.467145000 0.811196640 0.474717300 C19 C 0.444954490 0.879879860 0.568759100 C20 C 0.404783940 0.816424080 0.473465130 C21 C 0.451971210 0.929251150 0.147809330 C22 C 0.376789370 0.805994470 0.170508830 C23 C 0.445117240 0.879181120 0.162239240 C24 C 0.441821390 0.855559280 0.264469380 C25 C 0.448431420 0.903877300 0.260081310 C26 C 0.454899300 0.952175010 0.461902960 C27 C 0.289744900 0.776169030 0.286120370 C28 C 0.568849210 0.752731440 0.291733500 C29 C 0.455190810 0.953399390 0.266093380 N1 N 0.319881680 0.787302490 0.575605630 N2 N 0.542068390 0.768653380 0.580072360 N3 N 0.451589320 0.928396930 0.559661560 H1 H 0.437818170 0.828455870 0.716258130 H2 H 0.320141330 0.787750450 0.721313470 H3 H 0.491588430 0.797813270 0.736469780 H4 H 0.541751970 0.769148730 0.725768670 H5 H 0.493037850 0.795414660 0.016181030 H6 H 0.376934140 0.807431010 0.734167070 H7 H 0.438033490 0.826823190 0.024483610 H8 H 0.444901490 0.880242970 0.725935430 H9 H 0.375768080 0.805257780 0.013825540 H10 H 0.445287950 0.879718410 0.005411880 H11 H 0.451507730 0.928482350 0.705410370 H12 H 0.457846600 0.972526370 0.192958840 H13 H 0.588915210 0.741118310 0.222527980 H14 H 0.267066380 0.768150680 0.216055150 H15 H 0.585187480 0.744026480 0.581041770 H16 H 0.271049730 0.770408240 0.574723220 H17 H 0.457260350 0.969895780 0.552180250 O1 O 0.317117030 0.784896350 -0.013481060 O2 O 0.452109130 0.929510820 -0.029822550 O3 O 0.544856010 0.765778580 -0.008902980 #END data_TH1_00752 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,1/2+y,1/2-z 4 1/2-x,-y,1/2+z _cell_length_a 23.3833 _cell_length_b 21.0676 _cell_length_c 6.9139 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.579210290 0.601378100 0.279754690 C2 C 0.719825270 0.413977200 -0.109298200 C3 C 0.417810550 0.566698910 -0.003376710 C4 C 0.650919200 0.507943420 0.300851050 C5 C 0.684536910 0.463066230 0.201032080 C6 C 0.317683690 0.547782070 0.207705110 C7 C 0.519414530 0.587292480 -0.008496260 C8 C 0.363688240 0.555002100 -0.110533590 C9 C 0.684545300 0.461086110 -0.002454370 C10 C 0.418837070 0.568267030 0.200112810 C11 C 0.751133820 0.376119040 0.209212030 C12 C 0.650476320 0.504581280 -0.105338040 C13 C 0.599245830 0.663658810 0.189129410 C14 C 0.470402790 0.579408010 0.300227020 C15 C 0.578463770 0.598702170 -0.096408090 C16 C 0.617636650 0.548412580 -0.008157980 C17 C 0.633704220 0.771008940 0.181836050 C18 C 0.618020760 0.549895830 0.196218420 C19 C 0.616387560 0.717153480 0.287808430 C20 C 0.519853790 0.588751290 0.195879510 C21 C 0.651682270 0.826725480 -0.135024520 C22 C 0.469045510 0.576415020 -0.105965010 C23 C 0.615769590 0.714846340 -0.118441570 C24 C 0.598851510 0.662240160 -0.015251900 C25 C 0.633513450 0.770221170 -0.021723340 C26 C 0.668206550 0.878538550 0.177894360 C27 C 0.313747620 0.545679890 0.012361730 C28 C 0.753084850 0.371682290 0.013889150 C29 C 0.669028140 0.880916050 -0.017852590 N1 N 0.368348910 0.558686800 0.300676000 N2 N 0.718096750 0.420192800 0.301889840 N3 N 0.651182210 0.825573090 0.276621790 H1 H 0.579521310 0.602497760 0.437440740 H2 H 0.369182300 0.559829840 0.446273330 H3 H 0.651215150 0.509073670 0.457917240 H4 H 0.718022800 0.421692690 0.447484130 H5 H 0.651420020 0.501823430 -0.261867080 H6 H 0.470733090 0.580527270 0.457293310 H7 H 0.578149870 0.597580600 -0.253855390 H8 H 0.616688680 0.718254490 0.444876450 H9 H 0.466823770 0.574920700 -0.262505710 H10 H 0.616106100 0.715760620 -0.275199610 H11 H 0.651284270 0.826031550 0.422281000 H12 H 0.682718780 0.923532710 -0.091769630 H13 H 0.779650430 0.336290440 -0.055164140 H14 H 0.273031840 0.536947830 -0.056925790 H15 H 0.775542060 0.345126710 0.303083020 H16 H 0.281059930 0.540969840 0.301362930 H17 H 0.680937520 0.918311470 0.267353500 O1 O 0.361913460 0.553439460 -0.287908770 O2 O 0.651800640 0.826984610 -0.312562680 O3 O 0.720399920 0.411478510 -0.286664740 #END data_TH1_00753 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 +x,-y,1/2+z 3 1/2+x,1/2+y,+z 4 1/2+x,1/2-y,1/2+z _cell_length_a 13.1439 _cell_length_b 21.7788 _cell_length_c 11.7422 _cell_angle_alpha 90.0 _cell_angle_beta 50.9637 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.277930900 0.698820710 0.064332490 C2 C 0.416043200 0.473562780 -0.267473470 C3 C 0.006360190 0.627066330 0.503780330 C4 C 0.457117950 0.625339540 -0.138157040 C5 C 0.486773500 0.570196040 -0.216453860 C6 C 0.030685940 0.654557700 0.717515670 C7 C 0.085915010 0.638092630 0.255056540 C8 C -0.090809640 0.600741960 0.653003510 C9 C 0.385964200 0.531820890 -0.185623590 C10 C 0.108644340 0.665070060 0.470274820 C11 C 0.647596010 0.499751550 -0.402791360 C12 C 0.254816080 0.549225860 -0.075339970 C13 C 0.188713090 0.731016250 0.041543200 C14 C 0.200226380 0.689790040 0.328404300 C15 C 0.089793690 0.628695590 0.123440530 C16 C 0.225688170 0.603027920 0.001193740 C17 C 0.110118680 0.813445700 -0.020435820 C18 C 0.327854790 0.641152480 -0.030860790 C19 C 0.201228780 0.790598100 -0.004993820 C20 C 0.188162350 0.676195290 0.222859070 C21 C -0.088811290 0.799601270 -0.004718220 C22 C -0.003383960 0.614008520 0.393586200 C23 C -0.002361980 0.715318680 0.058496420 C24 C 0.086467460 0.692942540 0.073637850 C25 C 0.007849330 0.776012760 0.011159040 C26 C 0.033079170 0.896621940 -0.083001330 C27 C -0.069890280 0.617729210 0.756926100 C28 C 0.555401800 0.460818060 -0.378597600 C29 C -0.067454100 0.863071490 -0.054458630 N1 N 0.117984610 0.677837150 0.578942910 N2 N 0.615743810 0.552940410 -0.325020370 N3 N 0.119913240 0.873158070 -0.066985530 H1 H 0.356797500 0.728215340 0.039558970 H2 H 0.191248150 0.705041360 0.554726980 H3 H 0.535645110 0.654631140 -0.162795370 H4 H 0.687718600 0.580466720 -0.346891750 H5 H 0.179486400 0.518685340 -0.054231280 H6 H 0.278799770 0.719071420 0.303677730 H7 H 0.011046790 0.599342730 0.148184140 H8 H 0.279792070 0.819866580 -0.029651620 H9 H -0.083229320 0.584606280 0.422878600 H10 H -0.082184260 0.687678890 0.081945120 H11 H 0.193166000 0.899861560 -0.089530070 H12 H -0.134539320 0.882949530 -0.068175230 H13 H 0.583729750 0.419076000 -0.441964750 H14 H -0.137335140 0.600027460 0.867459220 H15 H 0.751571930 0.491062740 -0.484865050 H16 H 0.047787950 0.667673400 0.793189080 H17 H 0.050503610 0.943831630 -0.120040160 O1 O -0.180661020 0.567498010 0.684366440 O2 O -0.178686960 0.767692430 0.022329050 O3 O 0.329541600 0.439475400 -0.242184190 #END data_TH1_00754 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,1/2+y,1/2-z 4 1/2-x,-y,1/2+z _cell_length_a 16.6057 _cell_length_b 26.1598 _cell_length_c 6.9237 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.845758950 0.666050250 0.433951220 C2 C 1.113770720 0.567744600 0.046042030 C3 C 0.647723810 0.589848770 0.151620820 C4 C 0.981494440 0.617616510 0.455311050 C5 C 1.045602370 0.594055310 0.355775460 C6 C 0.523720570 0.544691070 0.362641200 C7 C 0.772937990 0.636811350 0.146261800 C8 C 0.581346590 0.564240000 0.044750110 C9 C 1.046487270 0.592481260 0.152585450 C10 C 0.648387070 0.591431340 0.354814070 C11 C 1.171737830 0.548938880 0.364217000 C12 C 0.982394490 0.614778640 0.049711870 C13 C 0.844912610 0.719270110 0.343153450 C14 C 0.711630310 0.615827140 0.454658450 C15 C 0.845956010 0.663648930 0.058333360 C16 C 0.919773450 0.637788940 0.146615610 C17 C 0.843349810 0.811037860 0.335352200 C18 C 0.919625100 0.639109170 0.350695850 C19 C 0.844092190 0.765031040 0.441434690 C20 C 0.772873220 0.638130170 0.350341410 C21 C 0.842670260 0.858572220 0.018670820 C22 C 0.711160250 0.612985610 0.049056130 C23 C 0.844298070 0.762936240 0.035770380 C24 C 0.845019130 0.717995540 0.139068050 C25 C 0.843448520 0.810303260 0.132084520 C26 C 0.841766250 0.902956160 0.330897060 C27 C 0.519447030 0.541808900 0.167589370 C28 C 1.176267000 0.546112090 0.169186630 C29 C 0.841813840 0.904929400 0.135415460 N1 N 0.585877820 0.568627210 0.455354750 N2 N 1.108749730 0.572069600 0.456624120 N3 N 0.842504620 0.857709340 0.429740520 H1 H 0.845674710 0.667054710 0.591408860 H2 H 0.586473830 0.569806010 0.600739860 H3 H 0.981385650 0.618624090 0.612149700 H4 H 1.107990350 0.573237630 0.602006040 H5 H 0.984855180 0.612924510 -0.106585240 H6 H 0.711571750 0.616837000 0.611497170 H7 H 0.846037280 0.662642210 -0.098885840 H8 H 0.844003070 0.766018110 0.598275270 H9 H 0.708884200 0.611107920 -0.107253180 H10 H 0.844345620 0.763669260 -0.120770370 H11 H 0.842434650 0.858144840 0.575191520 H12 H 0.841209880 0.941335460 0.061397270 H13 H 1.226895230 0.527551130 0.100343060 H14 H 0.469482120 0.522599000 0.098500840 H15 H 1.217581480 0.533100030 0.458051520 H16 H 0.478316070 0.528260960 0.456252790 H17 H 0.841137630 0.936981180 0.420037690 O1 O 0.579691610 0.562440620 -0.132364620 O2 O 0.842717520 0.858734540 -0.158617460 O3 O 1.115630620 0.565964030 -0.131063650 #END data_TH1_00755 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 12.7252 _cell_length_b 20.7736 _cell_length_c 22.7706 _cell_angle_alpha 90.0 _cell_angle_beta 26.7413 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.617842650 0.684905180 0.580563680 C2 C -0.306343770 0.623038520 0.954194670 C3 C 0.867289670 0.493843900 0.495740480 C4 C 0.304176830 0.696286680 0.655817880 C5 C 0.078328770 0.680160850 0.748717370 C6 C 1.298397420 0.450383420 0.239816290 C7 C 0.579222750 0.578526120 0.645527520 C8 C 0.942225330 0.427411270 0.473719970 C9 C -0.067836990 0.640366610 0.855603190 C10 C 1.009824190 0.534205430 0.390250810 C11 C -0.221246320 0.688468190 0.824590790 C12 C 0.014504410 0.616800230 0.868622870 C13 C 0.566633280 0.713137140 0.666715230 C14 C 0.937024570 0.597120380 0.412274090 C15 C 0.351123980 0.611259690 0.777232450 C16 C 0.234884620 0.632486560 0.778045430 C17 C 0.583827870 0.790156390 0.736657730 C18 C 0.379898040 0.672498010 0.671165880 C19 C 0.647592540 0.771017490 0.647629800 C20 C 0.724039190 0.618566430 0.538722380 C21 C 0.371229520 0.770463300 0.938015160 C22 C 0.650566400 0.517135160 0.623846460 C23 C 0.359658240 0.691908090 0.860389570 C24 C 0.421723920 0.673148930 0.773593360 C25 C 0.439627470 0.750786590 0.843492810 C26 C 0.603469900 0.867936100 0.804925790 C27 C 1.169830880 0.409150660 0.336811580 C28 C -0.370456240 0.650467590 0.929527970 C29 C 0.465460310 0.832366230 0.909589230 N1 N 1.223007280 0.511149770 0.264290270 N2 N -0.003160680 0.703267960 0.736144940 N3 N 0.662279920 0.848069810 0.720271800 H1 H 0.729653530 0.715774630 0.498117800 H2 H 1.324715440 0.540112430 0.188955450 H3 H 0.415608010 0.727031880 0.573678940 H4 H 0.101725650 0.731731050 0.659585560 H5 H -0.102241950 0.586278610 0.951969910 H6 H 1.048338350 0.627885730 0.330181920 H7 H 0.239488320 0.580432690 0.859548160 H8 H 0.758974670 0.801752490 0.565492470 H9 H 0.544929080 0.484879560 0.702924910 H10 H 0.248942830 0.662697360 0.943591430 H11 H 0.765444270 0.876163960 0.643759010 H12 H 0.422064350 0.849398730 0.974784450 H13 H -0.541898990 0.639634490 0.997774710 H14 H 1.234287660 0.361368070 0.314290330 H15 H -0.265791090 0.709282150 0.804669580 H16 H 1.467836360 0.437678080 0.137557800 H17 H 0.675076050 0.914029950 0.782239370 O1 O 0.820425610 0.391478990 0.564395110 O2 O 0.245717040 0.736803210 1.031749180 O3 O -0.436386640 0.588394080 1.048038320 #END data_TH1_00756 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 -x,-y,-z 4 +x,-y,1/2+z _cell_length_a 15.1782 _cell_length_b 11.2817 _cell_length_c 22.5191 _cell_angle_alpha 90.0 _cell_angle_beta 60.1892 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.385258990 0.391425260 0.074914550 C2 C 0.274478320 0.561113500 0.346342310 C3 C 0.091183810 0.279537660 0.110390710 C4 C 0.390640630 0.557940340 0.152219530 C5 C 0.362230110 0.596040370 0.219011030 C6 C 0.016734210 0.352708720 0.025413810 C7 C 0.225105840 0.282380570 0.138785610 C8 C -0.010826580 0.237494650 0.125657520 C9 C 0.304875860 0.521901710 0.275671050 C10 C 0.149365030 0.354619680 0.054373430 C11 C 0.363955610 0.746616110 0.294019550 C12 C 0.276148100 0.408944520 0.264793940 C13 C 0.438884410 0.274414120 0.070436920 C14 C 0.246012480 0.393932040 0.040369860 C15 C 0.279231190 0.252700740 0.178778000 C16 C 0.303804830 0.371612320 0.199642200 C17 C 0.571920910 0.129041930 0.022086920 C18 C 0.361413070 0.446934530 0.143185500 C19 C 0.533103560 0.240671610 0.018434780 C20 C 0.282755730 0.357756280 0.082364850 C21 C 0.555524990 -0.064825950 0.082392220 C22 C 0.130793740 0.244095260 0.152373410 C23 C 0.419329630 0.090077390 0.130332860 C24 C 0.381320450 0.198993770 0.126852720 C25 C 0.515376290 0.053094820 0.077983180 C26 C 0.706083300 -0.015305220 -0.027266410 C27 C -0.043046630 0.280491830 0.078403810 C28 C 0.308888040 0.679753670 0.350659560 C29 C 0.655650710 -0.092502850 0.025014020 N1 N 0.110182600 0.389353300 0.013150520 N2 N 0.390370010 0.707165350 0.229875500 N3 N 0.666413270 0.092403280 -0.029357890 H1 H 0.429701390 0.449580410 0.031375880 H2 H 0.151944030 0.443077940 -0.026904310 H3 H 0.434905720 0.615840630 0.108837760 H4 H 0.431402430 0.760069030 0.189259840 H5 H 0.232012200 0.354005830 0.309472410 H6 H 0.290307390 0.451859820 -0.002992150 H7 H 0.234849010 0.194637710 0.222251610 H8 H 0.577349090 0.298616380 -0.024928150 H9 H 0.084130710 0.186265440 0.195084600 H10 H 0.377693030 0.029569490 0.172662690 H11 H 0.706741280 0.146887680 -0.069306000 H12 H 0.689069730 -0.177080390 0.025188850 H13 H 0.289185710 0.713476550 0.400718430 H14 H -0.116633510 0.253051380 0.086760860 H15 H 0.390196840 0.834927470 0.296214760 H16 H -0.005907360 0.385542490 -0.010217150 H17 H 0.780516030 -0.034308990 -0.070322640 O1 O -0.062728710 0.172031680 0.174262430 O2 O 0.507376860 -0.132328100 0.130692180 O3 O 0.224453400 0.497793840 0.396406340 #END data_TH1_00757 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 10.643 _cell_length_b 17.8767 _cell_length_c 15.4469 _cell_angle_alpha 90.0 _cell_angle_beta 116.7662 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.839729470 0.874491140 0.628343020 C2 C 0.741349570 1.112109260 0.846157920 C3 C 0.748767170 0.682799770 0.760256140 C4 C 0.717807210 0.999616710 0.629456310 C5 C 0.696497160 1.056306250 0.684940710 C6 C 0.563803140 0.571288320 0.648426900 C7 C 0.866958890 0.799963360 0.769035130 C8 C 0.722350160 0.618280300 0.810606290 C9 C 0.763016580 1.052657200 0.786883900 C10 C 0.682299150 0.687884690 0.658416670 C11 C 0.586883440 1.172330780 0.691696260 C12 C 0.851309420 0.991536870 0.832875790 C13 C 1.000050500 0.873052600 0.670985400 C14 C 0.708144860 0.749314630 0.611436220 C15 C 0.963899610 0.866424000 0.816670630 C16 C 0.872226320 0.936155000 0.778840470 C17 C 1.225012700 0.873719860 0.669975610 C18 C 0.804799160 0.940500160 0.676514890 C19 C 1.076872810 0.875574970 0.619290160 C20 C 0.799530240 0.804385950 0.666715670 C21 C 1.449732040 0.867369120 0.826097370 C22 C 0.841611060 0.739964120 0.814763830 C23 C 1.212183260 0.866868530 0.822655860 C24 C 1.067589180 0.868669710 0.773308290 C25 C 1.293576220 0.869360990 0.771859990 C26 C 1.449181160 0.874444580 0.667280080 C27 C 0.624231380 0.563000740 0.746008860 C28 C 0.647619610 1.172207730 0.789866100 C29 C 1.521608670 0.870275540 0.765118070 N1 N 0.590980650 0.631544290 0.604968930 N2 N 0.609640570 1.116513520 0.639882400 N3 N 1.305387330 0.876157060 0.620181340 H1 H 0.787672520 0.877871280 0.549396780 H2 H 0.543537730 0.635296330 0.532108510 H3 H 0.665971510 1.002960690 0.550818350 H4 H 0.562144770 1.119008380 0.566931480 H5 H 0.900955450 0.990364520 0.911447540 H6 H 0.656315710 0.752705240 0.532801520 H7 H 1.015868530 0.863046240 0.895497330 H8 H 1.024987160 0.878936710 0.540653660 H9 H 0.891106790 0.734398580 0.893019240 H10 H 1.268130940 0.863517630 0.901049140 H11 H 1.256107340 0.879274470 0.547281350 H12 H 1.635398950 0.869008690 0.800251850 H13 H 0.627523570 1.217191400 0.828790200 H14 H 0.600577950 0.514683530 0.778215800 H15 H 0.516987930 1.216492630 0.648647370 H16 H 0.490674650 0.530816770 0.599285350 H17 H 1.500741950 0.876653070 0.620792830 O1 O 0.779248090 0.612838970 0.899323760 O2 O 1.511476990 0.863551360 0.914915270 O3 O 0.798362240 1.109927930 0.935110060 #END data_TH1_00758 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 -x,-y,-z 4 +x,-y,1/2+z _cell_length_a 11.5176 _cell_length_b 12.2453 _cell_length_c 20.0144 _cell_angle_alpha 90.0 _cell_angle_beta 96.6691 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.273575570 0.584030120 0.814809020 C2 C 0.488222860 0.793516660 1.058249080 C3 C 0.171843080 0.868823840 0.695255100 C4 C 0.450392730 0.602585780 0.906640590 C5 C 0.499633500 0.655413580 0.965844990 C6 C 0.229164470 0.891081600 0.564405440 C7 C 0.178795260 0.762760450 0.797392220 C8 C 0.133903780 0.969187480 0.656952160 C9 C 0.437199900 0.737243740 0.995811340 C10 C 0.235309470 0.786485510 0.666455440 C11 C 0.660438440 0.677295690 1.052823690 C12 C 0.324688910 0.765766810 0.965851460 C13 C 0.157711220 0.542718670 0.835373230 C14 C 0.270824570 0.691644200 0.703237240 C15 C 0.156367360 0.735023180 0.869197900 C16 C 0.276493050 0.714297720 0.908066550 C17 C 0.005864260 0.413072920 0.849129630 C18 C 0.340121480 0.632250960 0.878487310 C19 C 0.114936680 0.437942200 0.827349920 C20 C 0.242482210 0.680689300 0.767875780 C21 C -0.173599310 0.468704940 0.901799990 C22 C 0.144200400 0.855269470 0.761416200 C23 C -0.012457570 0.600291950 0.886159230 C24 C 0.093979110 0.624714530 0.864928580 C25 C -0.058481660 0.493966230 0.878641430 C26 C -0.145160060 0.281900720 0.862406630 C27 C 0.167987220 0.973261140 0.589107380 C28 C 0.605123390 0.756574510 1.084159960 C29 C -0.211402980 0.355820680 0.891155290 N1 N 0.262387580 0.800055940 0.601336850 N2 N 0.610348950 0.627535630 0.995434120 N3 N -0.039654570 0.308512060 0.841790480 H1 H 0.322711200 0.520738040 0.792007840 H2 H 0.307804810 0.741036470 0.580829090 H3 H 0.499307010 0.539540190 0.883911410 H4 H 0.654867230 0.568966010 0.973904480 H5 H 0.278905560 0.829077220 0.990145830 H6 H 0.319769090 0.628579210 0.680546190 H7 H 0.107310290 0.798225800 0.891961830 H8 H 0.163898000 0.374919380 0.804632160 H9 H 0.095252260 0.920131940 0.782141650 H10 H -0.064129420 0.660713420 0.909060740 H11 H 0.006535190 0.250758430 0.820659840 H12 H -0.294521480 0.332246450 0.906934550 H13 H 0.647086750 0.794391820 1.129503420 H14 H 0.142985990 1.044249880 0.558634220 H15 H 0.747272650 0.648778090 1.071325660 H16 H 0.255258990 0.892657880 0.514133800 H17 H -0.171792680 0.197689910 0.854091730 O1 O 0.078534140 1.041911770 0.681181470 O2 O -0.231045000 0.538106090 0.927631420 O3 O 0.435199480 0.865087330 1.085126900 #END data_TH1_00759 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,1/2+y,1/2-z 4 1/2-x,-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,1/2-y,1/2+z 8 1/2+x,+y,1/2-z _cell_length_a 22.5614 _cell_length_b 25.1931 _cell_length_c 11.3677 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.502308600 0.844158640 0.131999920 C2 C 0.560183760 0.920025410 -0.335770220 C3 C 0.677512560 0.804875950 0.256553870 C4 C 0.493459940 0.917162670 -0.027442220 C5 C 0.508489680 0.934241980 -0.141732520 C6 C 0.719159360 0.841738430 0.472478670 C7 C 0.599008470 0.800577810 0.112401280 C8 C 0.738374650 0.789759850 0.293950150 C9 C 0.544049270 0.902433260 -0.215080470 C10 C 0.641436290 0.837064590 0.328070350 C11 C 0.502295760 1.000299170 -0.293959640 C12 C 0.564479760 0.853227450 -0.172790860 C13 C 0.474708570 0.789888270 0.107651560 C14 C 0.583787880 0.851146340 0.291736510 C15 C 0.568103470 0.784623700 -0.001821630 C16 C 0.549857230 0.836494750 -0.061266630 C17 C 0.401842110 0.720582480 0.118574460 C18 C 0.514110560 0.868819440 0.011492020 C19 C 0.421003830 0.772006840 0.149399980 C20 C 0.563235570 0.832924280 0.185060540 C21 C 0.417245900 0.633648270 0.013146020 C22 C 0.655261870 0.786871970 0.148009120 C23 C 0.491658120 0.707340320 0.004946310 C24 C 0.510432690 0.757518640 0.034946500 C25 C 0.436990120 0.687946470 0.046238470 C26 C 0.328290670 0.651707140 0.130728650 C27 C 0.756095960 0.810938190 0.407959480 C28 C 0.536288340 0.971654520 -0.368890430 C29 C 0.359926370 0.618334220 0.061565270 N1 N 0.663455520 0.854723710 0.434841640 N2 N 0.488460930 0.982651770 -0.183580620 N3 N 0.348066560 0.701387840 0.159088380 H1 H 0.474729940 0.869116640 0.188099080 H2 H 0.637565120 0.877750720 0.485873930 H3 H 0.465992120 0.942011180 0.028466760 H4 H 0.463025620 1.005348570 -0.130945430 H5 H 0.591771070 0.829677310 -0.231402660 H6 H 0.556301660 0.876005670 0.347586330 H7 H 0.595644380 0.759705540 -0.057832960 H8 H 0.393545920 0.796875680 0.205283720 H9 H 0.684132370 0.762157190 0.095000390 H10 H 0.517678400 0.681242230 -0.050559880 H11 H 0.322989110 0.724807620 0.210836990 H12 H 0.343079910 0.579258530 0.040714300 H13 H 0.546459280 0.986703340 -0.455679250 H14 H 0.799922670 0.801365510 0.440147780 H15 H 0.484147490 1.038721690 -0.317008020 H16 H 0.731542530 0.857828590 0.557353960 H17 H 0.285632110 0.641031000 0.167492400 O1 O 0.770516800 0.761743670 0.232833630 O2 O 0.447260710 0.604581840 -0.049795180 O3 O 0.591153000 0.892872460 -0.401044310 #END data_TH1_00760 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,+z 3 1/4-x,1/4+y,1/4+z 4 1/4+x,1/4-y,1/4+z 5 +x,1/2+y,1/2+z 6 -x,1/2-y,1/2+z 7 1/4-x,3/4+y,3/4+z 8 1/4+x,3/4-y,3/4+z 9 1/2+x,+y,1/2+z 10 1/2-x,-y,1/2+z 11 3/4-x,1/4+y,3/4+z 12 3/4+x,1/4-y,3/4+z 13 1/2+x,1/2+y,+z 14 1/2-x,1/2-y,+z 15 3/4-x,3/4+y,1/4+z 16 3/4+x,3/4-y,1/4+z _cell_length_a 41.8166 _cell_length_b 47.3237 _cell_length_c 6.9125 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.551727690 0.665729660 0.537887870 C2 C 0.665896310 0.704020950 0.140183240 C3 C 0.536353640 0.586538250 0.243142040 C4 C 0.609719400 0.684787990 0.554684850 C5 C 0.637025300 0.693955860 0.452793270 C6 C 0.526960200 0.536408250 0.447115890 C7 C 0.545966560 0.636864940 0.245287350 C8 C 0.531186970 0.560016750 0.132088660 C9 C 0.637241640 0.694394150 0.249202580 C10 C 0.536529800 0.586518120 0.446755530 C11 C 0.690924390 0.711670490 0.456969010 C12 C 0.609783970 0.685538920 0.148314480 C13 C 0.525739960 0.684805160 0.453803820 C14 C 0.541446940 0.611793460 0.550582590 C15 C 0.551516110 0.666335250 0.161577290 C16 C 0.583112290 0.676583320 0.247518640 C17 C 0.481460720 0.717111810 0.457731350 C18 C 0.583209250 0.676248770 0.451976770 C19 C 0.504032520 0.700521100 0.558038640 C20 C 0.546085590 0.636552290 0.449745650 C21 C 0.457384820 0.735053230 0.146804340 C22 C 0.541162320 0.612175740 0.144192250 C23 C 0.503563990 0.701350910 0.151689970 C24 C 0.525610470 0.685144780 0.249345900 C25 C 0.481074270 0.717638660 0.254161060 C26 C 0.437116760 0.749453990 0.465027470 C27 C 0.526510840 0.534966790 0.251442660 C28 C 0.692703410 0.712608960 0.261429390 C29 C 0.435452530 0.750902720 0.269597560 N1 N 0.531792070 0.561255370 0.543732920 N2 N 0.664084280 0.702676220 0.551683000 N3 N 0.459297220 0.733160140 0.558185580 H1 H 0.551816990 0.665474590 0.695635610 H2 H 0.531927000 0.561290090 0.689426090 H3 H 0.609798600 0.684529780 0.711813050 H4 H 0.663877160 0.702343680 0.697355450 H5 H 0.610713740 0.686124110 -0.008352020 H6 H 0.541537920 0.611549540 0.707711760 H7 H 0.551428010 0.666587800 0.004067920 H8 H 0.504126580 0.700260850 0.715166380 H9 H 0.540889980 0.611482500 -0.012546000 H10 H 0.502638510 0.702211750 -0.004917790 H11 H 0.459617010 0.732751190 0.703841560 H12 H 0.417624060 0.763989620 0.200159420 H13 H 0.714282410 0.719828990 0.190741200 H14 H 0.522632330 0.514984190 0.179225930 H15 H 0.710587560 0.717967540 0.549418330 H16 H 0.523532080 0.518028860 0.538177620 H17 H 0.421031950 0.761074180 0.558611160 O1 O 0.530958250 0.559595960 -0.045459020 O2 O 0.456654110 0.735788440 -0.030645480 O3 O 0.666558970 0.704549260 -0.037311040 #END data_TH1_00761 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 25.0674 _cell_length_b 11.7317 _cell_length_c 24.0554 _cell_angle_alpha 90.0 _cell_angle_beta 130.352 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.360639450 0.916501710 0.723143050 C2 C 0.249344890 0.710455100 0.848585030 C3 C 0.390387720 0.615073750 0.643260780 C4 C 0.264652010 0.910220210 0.734349170 C5 C 0.239253030 0.857889360 0.765971740 C6 C 0.338629780 0.601137880 0.500207460 C7 C 0.404944100 0.722771050 0.737874240 C8 C 0.402594160 0.508542080 0.619433280 C9 C 0.275619230 0.766307320 0.814893170 C10 C 0.353574210 0.707240410 0.595004370 C11 C 0.152089400 0.846865170 0.779093810 C12 C 0.337826270 0.727501650 0.831894810 C13 C 0.435142050 0.948414130 0.790444120 C14 C 0.342313410 0.807861990 0.618189820 C15 C 0.428835620 0.747362690 0.813400850 C16 C 0.362692350 0.778469910 0.801081250 C17 C 0.535585510 1.069126200 0.869924330 C18 C 0.325668940 0.870372210 0.752038200 C19 C 0.465974370 1.053732510 0.804975300 C20 C 0.367894670 0.814702020 0.688865680 C21 C 0.646531540 0.993576880 0.987908120 C22 C 0.415887740 0.624631190 0.715150280 C23 C 0.540163000 0.871738910 0.902875100 C24 C 0.472227760 0.856556160 0.839509570 C25 C 0.573098970 0.978360560 0.919246000 C26 C 0.635565690 1.191513520 0.948702510 C27 C 0.373575910 0.509468640 0.543821380 C28 C 0.184499050 0.758530760 0.826494150 C29 C 0.674532830 1.107849570 0.998399180 N1 N 0.328539980 0.697583320 0.524289820 N2 N 0.178040770 0.895875000 0.749330790 N3 N 0.568136700 1.173953230 0.886176990 H1 H 0.332050030 0.987400630 0.685304770 H2 H 0.302214000 0.763636720 0.489853570 H3 H 0.236189860 0.980840840 0.696655090 H4 H 0.152102890 0.961411920 0.714309570 H5 H 0.364585020 0.656837960 0.869734720 H6 H 0.313838930 0.878504300 0.580519030 H7 H 0.457378540 0.676564950 0.851177380 H8 H 0.437484060 1.124333360 0.767271610 H9 H 0.444018200 0.552181210 0.750958200 H10 H 0.570455500 0.803593190 0.941953800 H11 H 0.541196440 1.238779510 0.850807600 H12 H 0.727750310 1.124410430 1.047350300 H13 H 0.162649070 0.721579340 0.849109890 H14 H 0.380694270 0.434386460 0.523153970 H15 H 0.103893390 0.883718330 0.762054380 H16 H 0.316708340 0.603398750 0.443903800 H17 H 0.655466800 1.276912340 0.955554910 O1 O 0.434549170 0.427236040 0.660680260 O2 O 0.680123960 0.915489070 1.031594090 O3 O 0.280283470 0.630476360 0.891340970 #END data_TH1_00762 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 14.7709 _cell_length_b 16.2366 _cell_length_c 29.6752 _cell_angle_alpha 90.0 _cell_angle_beta 114.9606 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.402830580 1.129238190 0.354786460 C2 C 0.388528280 1.119516090 0.547034820 C3 C 0.697889780 1.230130570 0.397897510 C4 C 0.369327400 1.047057290 0.421006160 C5 C 0.366726930 1.047121820 0.467959940 C6 C 0.835674040 1.155865900 0.369335590 C7 C 0.533608730 1.231498600 0.396984530 C8 C 0.798250510 1.268295030 0.414091520 C9 C 0.391013840 1.118708130 0.497461420 C10 C 0.672414040 1.158110600 0.368783860 C11 C 0.337024060 0.974771600 0.531154010 C12 C 0.418013920 1.190426660 0.479457760 C13 C 0.334505520 1.201693340 0.329128590 C14 C 0.577018040 1.122456790 0.353631610 C15 C 0.448064690 1.262359020 0.408593250 C16 C 0.420596670 1.190476470 0.433640960 C17 C 0.200209150 1.273206300 0.264249300 C18 C 0.396028370 1.118172700 0.404385100 C19 C 0.256194240 1.200654510 0.282609780 C20 C 0.508979130 1.159170300 0.367751050 C21 C 0.165351740 1.422546780 0.273991510 C22 C 0.626750940 1.266212940 0.411737250 C23 C 0.304311120 1.344796830 0.340362690 C24 C 0.359038310 1.274044810 0.358341890 C25 C 0.223854580 1.345667830 0.292961560 C26 C 0.065332410 1.343634810 0.198793580 C27 C 0.864916420 1.225017160 0.397330090 C28 C 0.359496170 1.041461130 0.561348300 C29 C 0.084126410 1.415327630 0.224479480 N1 N 0.742579670 1.122740140 0.355223050 N2 N 0.340207230 0.976630710 0.485780670 N3 N 0.120997140 1.274250600 0.217613010 H1 H 0.383873060 1.073433280 0.332231980 H2 H 0.724190470 1.071209880 0.334389930 H3 H 0.350452810 0.991484070 0.398528970 H4 H 0.322863770 0.925477780 0.464610410 H5 H 0.436299830 1.244508880 0.503063840 H6 H 0.558101890 1.066870990 0.331165560 H7 H 0.467001270 1.318077430 0.431115550 H8 H 0.237334950 1.145059750 0.260151980 H9 H 0.648670700 1.321624700 0.434155240 H10 H 0.320612830 1.401575220 0.361539480 H11 H 0.104210820 1.222332490 0.197132160 H12 H 0.038731840 1.469177070 0.208570960 H13 H 0.356287060 1.038038450 0.597043690 H14 H 0.939098360 1.249714040 0.407898650 H15 H 0.315293980 0.916278390 0.541147160 H16 H 0.884149440 1.122878280 0.356538120 H17 H 0.005330650 1.337095470 0.161974580 O1 O 0.821898380 1.331064570 0.439494310 O2 O 0.184811380 1.486355500 0.298450480 O3 O 0.409477710 1.181300030 0.573318290 #END data_TH1_00763 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 22.8428 _cell_length_b 10.5886 _cell_length_c 25.9749 _cell_angle_alpha 90.0 _cell_angle_beta 53.801 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.281476420 0.773271870 0.726839230 C2 C 0.559490220 0.561120360 0.523749440 C3 C 0.247334680 1.028464820 0.617400970 C4 C 0.361556050 0.576265230 0.669045540 C5 C 0.429938130 0.528289340 0.619066110 C6 C 0.117833890 1.028938550 0.629246990 C7 C 0.320186710 0.942644010 0.648483880 C8 C 0.239302380 1.119040580 0.578195680 C9 C 0.487142180 0.610614260 0.576629900 C10 C 0.191061950 0.944516270 0.659677120 C11 C 0.507537440 0.349871900 0.562963500 C12 C 0.475195700 0.741794620 0.584727640 C13 C 0.301586800 0.861655640 0.760633270 C14 C 0.199266380 0.859039220 0.696629850 C15 C 0.386312650 0.927447260 0.649044770 C16 C 0.408489960 0.788788440 0.633478620 C17 C 0.294810910 0.952135990 0.848789820 C18 C 0.351504240 0.705080010 0.675765490 C19 C 0.269756030 0.864215210 0.825115430 C20 C 0.263251650 0.858846540 0.690760120 C21 C 0.378365240 1.129229120 0.831656640 C22 C 0.312081550 1.026009220 0.612457320 C23 C 0.382930660 1.031195700 0.741585380 C24 C 0.358544760 0.945452830 0.718394490 C25 C 0.351489550 1.036104000 0.807243030 C26 C 0.287078380 1.041383330 0.937767480 C27 C 0.169779140 1.112082000 0.587731660 C28 C 0.564776630 0.423788700 0.520545540 C29 C 0.341323690 1.124683930 0.900432330 N1 N 0.127407960 0.947149720 0.664437750 N2 N 0.441851090 0.399239500 0.610969090 N3 N 0.263968920 0.957194040 0.913381510 H1 H 0.237528660 0.708641830 0.759448450 H2 H 0.087213870 0.886999860 0.694718490 H3 H 0.317765460 0.511922020 0.701536170 H4 H 0.400842030 0.340508160 0.641386660 H5 H 0.520326790 0.802645940 0.551262870 H6 H 0.155505820 0.794645210 0.729117250 H7 H 0.430192470 0.991978920 0.616481570 H8 H 0.225978530 0.799831360 0.857584300 H9 H 0.354363600 1.091831520 0.579484240 H10 H 0.426449650 1.097102440 0.710859830 H11 H 0.223419980 0.897024780 0.943022830 H12 H 0.358378200 1.190135420 0.921161550 H13 H 0.616059890 0.381872600 0.483080660 H14 H 0.160567050 1.175588780 0.560566230 H15 H 0.510438080 0.247700330 0.561345520 H16 H 0.065859550 1.022394060 0.636968960 H17 H 0.258930080 1.036607520 0.988940540 O1 O 0.287740560 1.192957170 0.541053170 O2 O 0.427706410 1.203255090 0.796207780 O3 O 0.610042420 0.631349520 0.486243380 #END data_TH1_00764 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,1/2+y,1/2-z 4 1/2-x,-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,1/2-y,1/2+z 8 1/2+x,+y,1/2-z _cell_length_a 12.5814 _cell_length_b 34.5478 _cell_length_c 11.0181 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.270773970 0.153493610 0.225890800 C2 C 0.118206910 0.004193440 0.391871600 C3 C -0.022905640 0.202258240 0.093787460 C4 C 0.258892800 0.102014730 0.396226880 C5 C 0.220365540 0.065554710 0.433263270 C6 C -0.090143260 0.275761430 0.164454210 C7 C 0.107463470 0.151052600 0.104597710 C8 C -0.125001420 0.217246870 0.044648810 C9 C 0.159258860 0.042689700 0.353830220 C10 C 0.038905390 0.224503710 0.174232410 C11 C 0.205839680 0.016453120 0.587089230 C12 C 0.137021600 0.056716320 0.236641480 C13 C 0.330352940 0.143221110 0.109454060 C14 C 0.135599910 0.210003230 0.220254010 C15 C 0.157995560 0.111796090 0.077344130 C16 C 0.174554280 0.092294920 0.200339650 C17 C 0.476197950 0.142042200 -0.031091580 C18 C 0.235835760 0.114966330 0.280997480 C19 C 0.432703180 0.153977020 0.080754340 C20 C 0.168779690 0.173690500 0.185312600 C21 C 0.461099710 0.106718330 -0.230525220 C22 C 0.013111570 0.165253040 0.059767240 C23 C 0.311708800 0.108941690 -0.080420340 C24 C 0.269125380 0.120565390 0.028698660 C25 C 0.416079700 0.119474740 -0.112322990 C26 C 0.623248540 0.141241020 -0.170518360 C27 C -0.153307770 0.255877280 0.086853910 C28 C 0.146692090 -0.006953450 0.515233490 C29 C 0.569757290 0.119529520 -0.252651110 N1 N 0.003253430 0.260909890 0.207550770 N2 N 0.242099610 0.051678910 0.548543310 N3 N 0.578884250 0.152367110 -0.062738470 H1 H 0.318046050 0.170973740 0.288163170 H2 H 0.047608770 0.276777450 0.265120470 H3 H 0.305979410 0.119436040 0.458227500 H4 H 0.285832850 0.068088870 0.605231900 H5 H 0.089766960 0.038422130 0.177672690 H6 H 0.182712620 0.227404410 0.282284470 H7 H 0.110787680 0.094343610 0.015169790 H8 H 0.479765840 0.171390870 0.142799210 H9 H -0.036294620 0.148854130 -0.002302280 H10 H 0.267503760 0.091560110 -0.144926900 H11 H 0.621756770 0.168516220 -0.004477800 H12 H 0.607048060 0.111192430 -0.337144220 H13 H 0.119173030 -0.034665260 0.548371000 H14 H -0.226756080 0.268418330 0.054369220 H15 H 0.227798820 0.008664440 0.678956240 H16 H -0.109851020 0.304486100 0.196798810 H17 H 0.704002260 0.151026940 -0.185358690 O1 O -0.180039960 0.198291900 -0.025559370 O2 O 0.409949970 0.087042530 -0.302593380 O3 O 0.064767070 -0.016167940 0.323962330 #END data_TH1_00765 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,+z 3 1/4-x,1/4+y,1/4+z 4 1/4+x,1/4-y,1/4+z 5 +x,1/2+y,1/2+z 6 -x,1/2-y,1/2+z 7 1/4-x,3/4+y,3/4+z 8 1/4+x,3/4-y,3/4+z 9 1/2+x,+y,1/2+z 10 1/2-x,-y,1/2+z 11 3/4-x,1/4+y,3/4+z 12 3/4+x,1/4-y,3/4+z 13 1/2+x,1/2+y,+z 14 1/2-x,1/2-y,+z 15 3/4-x,3/4+y,1/4+z 16 3/4+x,3/4-y,1/4+z _cell_length_a 11.4216 _cell_length_b 51.9728 _cell_length_c 17.549 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.481516990 0.274898080 0.337809680 C2 C 0.320584050 0.368098350 0.486317000 C3 C 0.566369560 0.229164740 0.535372360 C4 C 0.322696310 0.310089310 0.353090300 C5 C 0.286589120 0.332754480 0.390474680 C6 C 0.482086850 0.179152870 0.552223840 C7 C 0.577862020 0.268215430 0.461126800 C8 C 0.599168490 0.214511230 0.604950120 C9 C 0.357735000 0.344195680 0.446513930 C10 C 0.494411120 0.218170070 0.478990030 C11 C 0.142989740 0.366083690 0.407852030 C12 C 0.465670500 0.332695270 0.464824410 C13 C 0.601558170 0.282710450 0.307174950 C14 C 0.463877450 0.232241380 0.413233520 C15 C 0.614630340 0.295662460 0.441186340 C16 C 0.501051020 0.310573470 0.428398570 C17 C 0.754296360 0.287896480 0.214401080 C18 C 0.428775300 0.299280780 0.372224840 C19 C 0.640446990 0.279614980 0.233467920 C20 C 0.505539670 0.256946780 0.404936710 C21 C 0.947472240 0.307969220 0.250323490 C22 C 0.607577160 0.254452410 0.525267310 C23 C 0.785021940 0.302066610 0.344598080 C24 C 0.673932230 0.293993950 0.363311700 C25 C 0.827253140 0.299162980 0.269759620 C26 C 0.906068620 0.292899380 0.120576450 C27 C 0.550886760 0.188581470 0.608544310 C28 C 0.207179560 0.378051430 0.462213730 C29 C 0.980608700 0.303872620 0.171044530 N1 N 0.453988540 0.193280810 0.489094110 N2 N 0.180403010 0.344112440 0.372588530 N3 N 0.796098480 0.285061520 0.140800740 H1 H 0.425713720 0.266193130 0.294477160 H2 H 0.402512900 0.185451760 0.448678100 H3 H 0.267137130 0.301411820 0.309926150 H4 H 0.129633520 0.335892280 0.332476400 H5 H 0.518403260 0.341972590 0.508214870 H6 H 0.408295200 0.223578500 0.370056160 H7 H 0.670344500 0.304353180 0.484457770 H8 H 0.584843310 0.270941880 0.190320300 H9 H 0.662801010 0.262363810 0.569705480 H10 H 0.843332230 0.310808610 0.385889560 H11 H 0.743746440 0.276994700 0.101281600 H12 H 1.067084810 0.309870310 0.153292860 H13 H 0.175175420 0.395411750 0.489066270 H14 H 0.571538500 0.176924720 0.657797270 H15 H 0.058572050 0.373191980 0.389199470 H16 H 0.445429380 0.159939640 0.553893610 H17 H 0.929129490 0.289700960 0.061459850 O1 O 0.661783470 0.223760610 0.654763690 O2 O 1.012429560 0.317830110 0.297781940 O3 O 0.381352680 0.378361400 0.535351750 #END data_TH1_00766 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,1/2+z 3 1/2-x,1/2+y,1/2+z 4 1/2+x,1/2-y,+z _cell_length_a 21.566 _cell_length_b 7.6108 _cell_length_c 16.0599 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.800957650 0.581291390 0.154106110 C2 C 0.562741110 0.906203920 0.088020600 C3 C 0.888649070 0.997374410 0.293403980 C4 C 0.681055000 0.563867000 0.157849650 C5 C 0.624048190 0.647229390 0.140895300 C6 C 0.944968980 0.933732890 0.446691700 C7 C 0.832531130 0.888003500 0.174012880 C8 C 0.918004630 1.147051790 0.337991800 C9 C 0.622576080 0.816982280 0.106175530 C10 C 0.889087180 0.826923690 0.327398970 C11 C 0.512564670 0.640614380 0.142473380 C12 C 0.678878710 0.902724980 0.088550410 C13 C 0.833192020 0.590592500 0.069518940 C14 C 0.861115870 0.685957360 0.284567110 C15 C 0.799504230 0.895100690 0.089930160 C16 C 0.734560780 0.821569170 0.105059430 C17 C 0.888801440 0.483541810 -0.049679140 C18 C 0.735387400 0.651069580 0.139926400 C19 C 0.860920860 0.452658990 0.028373910 C20 C 0.833300820 0.717469230 0.208842990 C21 C 0.917607720 0.686813850 -0.167403710 C22 C 0.859856990 1.025428320 0.215904240 C23 C 0.859652260 0.790953100 -0.041576410 C24 C 0.832420610 0.761058030 0.034611370 C25 C 0.888356080 0.652662010 -0.085134210 C26 C 0.944513330 0.373543330 -0.168463520 C27 C 0.946179000 1.100658340 0.417497370 C28 C 0.507899520 0.803560940 0.109149540 C29 C 0.945709970 0.532871640 -0.205999700 N1 N 0.917455310 0.799721110 0.403679130 N2 N 0.568565950 0.563192950 0.158191930 N3 N 0.917089340 0.347708390 -0.092685090 H1 H 0.801566730 0.449747090 0.181011990 H2 H 0.917714900 0.677651820 0.427886550 H3 H 0.681682570 0.432842040 0.184652110 H4 H 0.569728840 0.441738990 0.183038090 H5 H 0.676169150 1.033315260 0.061852950 H6 H 0.861711100 0.554907270 0.311343440 H7 H 0.798895740 1.026451730 0.063071230 H8 H 0.861523040 0.321649260 0.055194120 H9 H 0.860312590 1.158152420 0.191420700 H10 H 0.860100530 0.919592530 -0.070545400 H11 H 0.917353980 0.226804020 -0.067198570 H12 H 0.967780650 0.549100430 -0.265981260 H13 H 0.462903970 0.861256510 0.097446840 H14 H 0.968312740 1.203842640 0.453005600 H15 H 0.472352610 0.562385380 0.158560760 H16 H 0.965648420 0.896770580 0.505607390 H17 H 0.965138740 0.257695480 -0.196174380 O1 O 0.918095850 1.296624980 0.309399080 O2 O 0.917722760 0.833336850 -0.199346550 O3 O 0.560484420 1.054192070 0.057783350 #END data_TH1_00767 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,1/2+z 3 1/2-x,1/2+y,1/2+z 4 1/2+x,1/2-y,+z _cell_length_a 23.617 _cell_length_b 20.8513 _cell_length_c 6.9173 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.330663620 0.600829040 0.681903630 C2 C 0.471147400 0.412439870 0.294115970 C3 C 0.171503200 0.565568220 0.394979930 C4 C 0.401880600 0.506649990 0.703551450 C5 C 0.435480160 0.461543910 0.604037790 C6 C 0.072019980 0.545854990 0.603531230 C7 C 0.272051000 0.586734370 0.392331990 C8 C 0.118155320 0.553690260 0.286557140 C9 C 0.435882470 0.459786640 0.400638420 C10 C 0.172126660 0.566912800 0.598400700 C11 C 0.501642490 0.373917280 0.612734060 C12 C 0.402226980 0.503737230 0.297532500 C13 C 0.350499820 0.663933190 0.592449690 C14 C 0.222958320 0.578228700 0.699722050 C15 C 0.330650120 0.598572620 0.305895770 C16 C 0.369405690 0.547792450 0.394414410 C17 C 0.384331100 0.772524300 0.587094180 C18 C 0.369391670 0.549047990 0.598706490 C19 C 0.367134000 0.717923800 0.692039160 C20 C 0.272091620 0.587965420 0.596624360 C21 C 0.402580450 0.829259650 0.271408460 C22 C 0.222398350 0.575685740 0.293684000 C23 C 0.367304200 0.716076420 0.285967000 C24 C 0.350503570 0.662742880 0.388153190 C25 C 0.384533060 0.771971120 0.383630560 C26 C 0.418198980 0.881292870 0.585091510 C27 C 0.068501790 0.543950950 0.408182140 C28 C 0.503959440 0.369674910 0.417509980 C29 C 0.419379520 0.883931960 0.389493090 N1 N 0.121974390 0.556937590 0.697690570 N2 N 0.468633700 0.418222170 0.705114430 N3 N 0.401302660 0.827601290 0.682811570 H1 H 0.330667370 0.601772810 0.839524670 H2 H 0.122518340 0.557921260 0.843241130 H3 H 0.401870610 0.507605170 0.860552740 H4 H 0.468278330 0.419563220 0.850645820 H5 H 0.403467830 0.501141260 0.141077670 H6 H 0.222982370 0.579172870 0.856724090 H7 H 0.330643050 0.597626620 0.148513260 H8 H 0.367129210 0.718849430 0.849042080 H9 H 0.220501700 0.574355400 0.137161400 H10 H 0.367934100 0.717188810 0.129309980 H11 H 0.401124330 0.827890670 0.828400350 H12 H 0.432956680 0.927126260 0.316383480 H13 H 0.530491690 0.334091160 0.348693490 H14 H 0.028346770 0.535069780 0.337937000 H15 H 0.525715530 0.342576310 0.706755380 H16 H 0.035599940 0.538732890 0.696255830 H17 H 0.430522010 0.921415250 0.675218670 O1 O 0.116741150 0.552317380 0.109220300 O2 O 0.403035880 0.829734180 0.093970450 O3 O 0.472061930 0.410129390 0.116829430 #END data_TH1_00768 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 10.9793 _cell_length_b 22.0737 _cell_length_c 18.212 _cell_angle_alpha 90.0 _cell_angle_beta 38.1033 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.058906500 0.703185090 0.189020620 C2 C -0.354629890 0.586602940 0.144840670 C3 C -0.244826240 0.622101360 0.516633270 C4 C 0.072046200 0.642350300 0.061284120 C5 C -0.033767710 0.614513940 0.053981280 C6 C -0.038706300 0.568314360 0.534166430 C7 C -0.240684680 0.674791780 0.398440990 C8 C -0.359136370 0.595034410 0.632361420 C9 C -0.241452640 0.615795670 0.151500950 C10 C -0.037129090 0.620793140 0.417696510 C11 C -0.033221360 0.558031400 -0.059197850 C12 C -0.342471190 0.645289120 0.256698820 C13 C -0.023548960 0.767582330 0.226401680 C14 C 0.069761800 0.646608410 0.308389250 C15 C -0.324929770 0.706189980 0.370541190 C16 C -0.239442270 0.672479620 0.263988990 C17 C -0.013893350 0.876308760 0.219120050 C18 C -0.030894010 0.670866370 0.165401040 C19 C 0.085547420 0.820209450 0.173472820 C20 C -0.032136930 0.673174900 0.299777200 C21 C -0.327989100 0.937493970 0.366193860 C22 C -0.344765950 0.649575260 0.505057710 C23 C -0.328897000 0.824044780 0.369452120 C24 C -0.232093920 0.769250670 0.325024120 C25 C -0.221500020 0.878603350 0.317281370 C26 C -0.000793700 0.985161650 0.210221190 C27 C -0.238360550 0.568043380 0.632646990 C28 C -0.232801490 0.557617990 0.031222710 C29 C -0.199933620 0.990539780 0.304301400 N1 N 0.060813090 0.593722490 0.429357080 N2 N 0.065239480 0.585443070 -0.049417460 N3 N 0.091404480 0.930074350 0.167969780 H1 H 0.219808860 0.701922930 0.112929650 H2 H 0.209430240 0.592838590 0.358450400 H3 H 0.232317250 0.641102030 -0.014485960 H4 H 0.213844930 0.584578430 -0.119082880 H5 H -0.502341000 0.645471930 0.330173830 H6 H 0.230033630 0.645361670 0.232572920 H7 H -0.485589220 0.707445850 0.446520060 H8 H 0.245816600 0.818936430 0.097686610 H9 H -0.504675120 0.649842110 0.582869260 H10 H -0.488529990 0.827349100 0.444897690 H11 H 0.239942980 0.928325730 0.097740760 H12 H -0.268491150 1.034777960 0.335644630 H13 H -0.306392750 0.535537200 0.020734870 H14 H -0.312801620 0.547571200 0.714267140 H15 H 0.059725710 0.536750090 -0.144236790 H16 H 0.053468680 0.548489140 0.532679450 H17 H 0.096720120 1.024042190 0.163126370 O1 O -0.540262700 0.595703320 0.719641220 O2 O -0.508907780 0.940446260 0.451735600 O3 O -0.535726780 0.587211050 0.228902340 #END data_TH1_00769 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,1/2+y,1/2-z 4 1/2-x,-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,1/2-y,1/2+z 8 1/2+x,+y,1/2-z _cell_length_a 28.4708 _cell_length_b 6.9274 _cell_length_c 35.9937 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.972514980 0.443024830 0.122622000 C2 C 1.144777350 0.837548010 0.162988010 C3 C 0.942635290 0.726006760 0.018510950 C4 C 1.059428200 0.425092990 0.143581770 C5 C 1.100646420 0.526208380 0.153218880 C6 C 0.923240740 0.515527950 -0.045686870 C7 C 0.961856290 0.730890730 0.083864750 C8 C 0.932633180 0.833091120 -0.016409670 C9 C 1.101517310 0.729347450 0.152876200 C10 C 0.942382370 0.522881250 0.019374450 C11 C 1.181454700 0.520949760 0.172650470 C12 C 1.060615560 0.830568850 0.142761360 C13 C 0.936575710 0.531654790 0.149121450 C14 C 0.951909630 0.422832270 0.052645850 C15 C 0.973207510 0.818512500 0.121763710 C16 C 1.020355460 0.732121930 0.133345770 C17 C 0.874952500 0.535806900 0.194668880 C18 C 1.019952230 0.528111350 0.133806140 C19 C 0.906097310 0.431615240 0.171743900 C20 C 0.961487660 0.526881760 0.084352280 C21 C 0.842267290 0.850410350 0.218539280 C22 C 0.952547510 0.828296260 0.051366460 C23 C 0.906511160 0.837119160 0.171064920 C24 C 0.936931730 0.735668250 0.148670060 C25 C 0.874948750 0.738981710 0.194485300 C26 C 0.813229670 0.536608770 0.240282440 C27 C 0.922924170 0.710528410 -0.048413340 C28 C 1.184647260 0.716023910 0.172888740 C29 C 0.811426500 0.731894600 0.241435190 N1 N 0.932617300 0.422611630 -0.013003190 N2 N 1.140954970 0.426987900 0.163176240 N3 N 0.843848960 0.439621660 0.217743030 H1 H 0.972225450 0.285621840 0.122980160 H2 H 0.932454380 0.277274500 -0.012321520 H3 H 1.059125110 0.268308230 0.143933770 H4 H 1.140253220 0.281639380 0.163400290 H5 H 1.062429950 0.986871880 0.142768710 H6 H 0.951625220 0.266047880 0.053015750 H7 H 0.973497960 0.975677260 0.121403250 H8 H 0.905815770 0.274829570 0.172092160 H9 H 0.952469470 0.984560050 0.049781630 H10 H 0.905633870 0.993536740 0.171565960 H11 H 0.843911820 0.294240690 0.217829360 H12 H 0.786800350 0.804422390 0.259563200 H13 H 1.217193570 0.786119200 0.180515340 H14 H 0.915380420 0.779782010 -0.074674480 H15 H 1.210690500 0.428304910 0.179925250 H16 H 0.916112530 0.422120400 -0.069153000 H17 H 0.790602330 0.446170270 0.257084870 O1 O 0.932698880 1.010151490 -0.017732400 O2 O 0.841714800 1.027585460 0.218769300 O3 O 1.146246440 1.014637470 0.162847430 #END data_TH1_00770 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 10.6935 _cell_length_b 16.9651 _cell_length_c 24.3404 _cell_angle_alpha 90.0 _cell_angle_beta 139.4275 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.970554550 0.329257570 0.804422000 C2 C 1.333609210 0.636547430 0.913951800 C3 C 1.222109380 0.220010570 0.745382120 C4 C 1.164056390 0.440317990 0.916665870 C5 C 1.250617770 0.515202020 0.941111840 C6 C 1.396220190 0.072253280 0.809318680 C7 C 1.055209150 0.326708170 0.734876310 C8 C 1.305852490 0.185897510 0.722393230 C9 C 1.242868960 0.557529090 0.888841690 C10 C 1.229945110 0.178993980 0.798211080 C11 C 1.430069600 0.620742040 1.042487600 C12 C 1.147381300 0.524072820 0.811652370 C13 C 0.764753340 0.346601870 0.717452140 C14 C 1.150036670 0.211901550 0.819588490 C15 C 0.954212760 0.406280110 0.706671860 C16 C 1.062822420 0.450991790 0.787691970 C17 C 0.419924580 0.345991920 0.607307100 C18 C 1.071639760 0.409108880 0.840768110 C19 C 0.599696860 0.325363740 0.689885720 C20 C 1.064038150 0.284896180 0.787984590 C21 C 0.220207550 0.409736590 0.466539150 C22 C 1.133270110 0.294496600 0.714075820 C23 C 0.580177210 0.408536810 0.583729810 C24 C 0.755761210 0.388449970 0.664305800 C25 C 0.408961910 0.387660940 0.553744560 C26 C 0.074755610 0.344678490 0.497874650 C27 C 1.393531720 0.108559240 0.758868690 C28 C 1.427849630 0.664498710 0.995207720 C29 C 0.054158720 0.384685550 0.443207830 N1 N 1.317470990 0.105704060 0.828925590 N2 N 1.344727280 0.548268760 1.017046790 N3 N 0.251188250 0.325520360 0.577622150 H1 H 0.977412950 0.296968630 0.845400420 H2 H 1.322912490 0.076459050 0.866714910 H3 H 1.170859460 0.408134860 0.957465810 H4 H 1.350105060 0.517876500 1.054350670 H5 H 1.143970190 0.558145320 0.772851820 H6 H 1.156834990 0.179760930 0.860404200 H7 H 0.947378650 0.438517770 0.665758860 H8 H 0.606578490 0.293197080 0.730717420 H9 H 1.129583390 0.324559950 0.673561940 H10 H 0.566861370 0.440590420 0.540948570 H11 H 0.259370970 0.295704940 0.616055400 H12 H -0.087429330 0.398964480 0.380515390 H13 H 1.496696320 0.721639700 1.017075200 H14 H 1.457084710 0.080557080 0.744528540 H15 H 1.499324750 0.640528700 1.102996130 H16 H 1.460683100 0.014806670 0.836986060 H17 H -0.046886980 0.325585330 0.481675140 O1 O 1.300514830 0.220741860 0.676441320 O2 O 0.207631170 0.446039320 0.418867570 O3 O 1.328471070 0.674366760 0.869269690 #END data_TH1_00771 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 17.4369 _cell_length_b 10.3261 _cell_length_c 15.7678 _cell_angle_alpha 90.0 _cell_angle_beta 67.3183 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.795031010 0.430809160 0.310365940 C2 C 0.701146600 -0.063680160 0.204676040 C3 C 0.555537900 0.618512190 0.417519540 C4 C 0.797767670 0.180257110 0.316144620 C5 C 0.773746970 0.061973960 0.289032380 C6 C 0.495282920 0.736019420 0.590017910 C7 C 0.664424680 0.499836180 0.299800960 C8 C 0.472449540 0.681443140 0.450092060 C9 C 0.726831180 0.060455360 0.233702620 C10 C 0.603116530 0.617862110 0.472137640 C11 C 0.773610940 -0.170897220 0.291343640 C12 C 0.704123270 0.178817760 0.205705320 C13 C 0.839420830 0.497928050 0.217931770 C14 C 0.681835010 0.557913800 0.440553120 C15 C 0.708317820 0.430649810 0.208091550 C16 C 0.727509240 0.294354720 0.232103800 C17 C 0.949132790 0.612596060 0.100267430 C18 C 0.774623760 0.294518420 0.287670420 C19 C 0.916923840 0.554334120 0.187898140 C20 C 0.711572530 0.499880540 0.355331300 C21 C 0.936214870 0.674355910 -0.048322790 C22 C 0.587608680 0.558398470 0.330738660 C23 C 0.823880520 0.554782530 0.076814460 C24 C 0.792343310 0.497879180 0.162324860 C25 C 0.902894210 0.613212910 0.044209500 C26 C 1.059766980 0.727450390 -0.016640700 C27 C 0.446414500 0.740092920 0.540962470 C28 C 0.728520520 -0.179146160 0.238233940 C29 C 1.018553430 0.731392600 -0.073922710 N1 N 0.571390610 0.677094750 0.557510020 N2 N 0.795985570 -0.054659490 0.316496350 N3 N 1.026868650 0.670184000 0.068001610 H1 H 0.831377540 0.430875600 0.353242470 H2 H 0.605541100 0.676515590 0.596475470 H3 H 0.833969460 0.180366940 0.358854920 H4 H 0.829551640 -0.053344060 0.356088930 H5 H 0.667998200 0.174356190 0.163152480 H6 H 0.718060770 0.557955760 0.483237770 H7 H 0.672020520 0.430582860 0.165286020 H8 H 0.953109290 0.554391140 0.230626040 H9 H 0.549458150 0.560575270 0.290359300 H10 H 0.789845890 0.556888490 0.032011600 H11 H 1.059845400 0.669631230 0.108228510 H12 H 1.046250310 0.777438730 -0.140478110 H13 H 0.711786690 -0.272581420 0.219499090 H14 H 0.386487880 0.787453100 0.568578170 H15 H 0.794508960 -0.255588760 0.316903670 H16 H 0.476997390 0.779040420 0.657625660 H17 H 1.120972350 0.769285840 -0.034463090 O1 O 0.430010990 0.683011120 0.403503620 O2 O 0.896850710 0.675932210 -0.098215160 O3 O 0.660212640 -0.067036530 0.156473080 #END data_TH1_00772 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,1/2+y,1/2-z 4 1/2-x,-y,1/2+z _cell_length_a 17.716 _cell_length_b 25.2957 _cell_length_c 6.9261 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.643433480 0.337326490 0.287556370 C2 C 0.892980810 0.442225960 0.670860670 C3 C 0.456546790 0.413131290 0.575248230 C4 C 0.769071490 0.389274000 0.263930700 C5 C 0.828785740 0.414407190 0.362362830 C6 C 0.338200510 0.458345950 0.367700960 C7 C 0.575339500 0.366274940 0.577162430 C8 C 0.393948490 0.438597030 0.683912140 C9 C 0.830301440 0.415841260 0.565476070 C10 C 0.456482110 0.411709500 0.372097570 C11 C 0.945575810 0.462781030 0.351812790 C12 C 0.771294520 0.391810310 0.669391250 C13 C 0.644596260 0.282197290 0.377555910 C14 C 0.516131900 0.387448120 0.270543930 C15 C 0.644902700 0.339432180 0.663056510 C16 C 0.712966290 0.367264310 0.573565320 C17 C 0.645966530 0.187286240 0.384041870 C18 C 0.712129830 0.366103600 0.369549720 C19 C 0.644871630 0.234971680 0.278660110 C20 C 0.574581310 0.365116830 0.373145620 C21 C 0.647928380 0.137809370 0.699915410 C22 C 0.517070910 0.389969570 0.676037790 C23 C 0.646467140 0.236730190 0.684190120 C24 C 0.645394940 0.283310200 0.581576920 C25 C 0.646771430 0.187841610 0.587237740 C26 C 0.647309840 0.092222680 0.387181300 C27 C 0.334812860 0.461070520 0.562811870 C28 C 0.950438720 0.465568230 0.546707860 C29 C 0.648121500 0.089985460 0.582555550 N1 N 0.396844350 0.434537820 0.273305940 N2 N 0.886923570 0.438100960 0.260487990 N3 N 0.646260610 0.139114920 0.289024650 H1 H 0.642815980 0.336446000 0.130148150 H2 H 0.396913290 0.433474140 0.127947970 H3 H 0.768433340 0.388389340 0.107141730 H4 H 0.885722070 0.437029950 0.115163150 H5 H 0.774108770 0.393602850 0.825599610 H6 H 0.515540890 0.386561760 0.113753730 H7 H 0.645516460 0.340315200 0.820226480 H8 H 0.644251280 0.234108490 0.121869070 H9 H 0.515445730 0.391721920 0.832362870 H10 H 0.647100060 0.235814670 0.840657140 H11 H 0.645682490 0.138810760 0.143626350 H12 H 0.648936540 0.052260920 0.656023550 H13 H 0.997563200 0.485378930 0.614683170 H14 H 0.287653480 0.480181970 0.633253750 H15 H 0.987711840 0.479876590 0.257239650 H16 H 0.294811450 0.474809890 0.275365980 H17 H 0.647439060 0.057124590 0.297590490 O1 O 0.392982930 0.440255850 0.861019580 O2 O 0.648618580 0.137462940 0.877130120 O3 O 0.895309560 0.443913220 0.847881490 #END data_TH1_00773 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,+z 3 1/4-x,1/4+y,1/4+z 4 1/4+x,1/4-y,1/4+z 5 +x,1/2+y,1/2+z 6 -x,1/2-y,1/2+z 7 1/4-x,3/4+y,3/4+z 8 1/4+x,3/4-y,3/4+z 9 1/2+x,+y,1/2+z 10 1/2-x,-y,1/2+z 11 3/4-x,1/4+y,3/4+z 12 3/4+x,1/4-y,3/4+z 13 1/2+x,1/2+y,+z 14 1/2-x,1/2-y,+z 15 3/4-x,3/4+y,1/4+z 16 3/4+x,3/4-y,1/4+z _cell_length_a 19.528 _cell_length_b 44.09 _cell_length_c 12.8687 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.368735340 0.573223530 0.326321330 C2 C 0.178284110 0.530667580 0.012767790 C3 C 0.286789610 0.662701980 0.380408170 C4 C 0.285115350 0.531810960 0.260966600 C5 C 0.239155960 0.522247150 0.183072200 C6 C 0.258520840 0.683365230 0.580580250 C7 C 0.327669440 0.622894390 0.267362280 C8 C 0.258612870 0.693808880 0.393282260 C9 C 0.226636570 0.540515900 0.095413910 C10 C 0.299073220 0.643958980 0.466960560 C11 C 0.160729280 0.484805200 0.117462870 C12 C 0.260658890 0.568530390 0.086465160 C13 C 0.433532010 0.579481840 0.263361110 C14 C 0.325813880 0.614500990 0.453840820 C15 C 0.346483430 0.607413800 0.165068630 C16 C 0.305530110 0.577901950 0.162415340 C17 C 0.552840690 0.576780210 0.219114980 C18 C 0.317646830 0.559337700 0.250049250 C19 C 0.498226950 0.568858460 0.285449490 C20 C 0.339770960 0.604304690 0.354937000 C21 C 0.598726950 0.603764320 0.061089360 C22 C 0.301571110 0.651639990 0.280316210 C23 C 0.474845230 0.605764660 0.111074650 C24 C 0.421481140 0.598057420 0.175733880 C25 C 0.541535520 0.595260940 0.131599390 C26 C 0.672518710 0.573774330 0.176259800 C27 C 0.245535460 0.702527570 0.500711520 C28 C 0.146412490 0.501270390 0.031304220 C29 C 0.665142380 0.591448100 0.090904000 N1 N 0.284473950 0.654907230 0.565365390 N2 N 0.205587250 0.494692760 0.191677680 N3 N 0.618526960 0.566479720 0.239123200 H1 H 0.378060710 0.558891700 0.393920020 H2 H 0.293304000 0.641457470 0.627185950 H3 H 0.294417210 0.517542770 0.328314040 H4 H 0.214619390 0.481658370 0.254467810 H5 H 0.249907300 0.582065740 0.018062680 H6 H 0.335110720 0.600217330 0.521151450 H7 H 0.337167730 0.621724980 0.097576060 H8 H 0.507499080 0.554584930 0.352793140 H9 H 0.291544050 0.666626500 0.215295210 H10 H 0.467834040 0.619950730 0.043103040 H11 H 0.626499070 0.553259190 0.301786980 H12 H 0.708866490 0.596819300 0.042710960 H13 H 0.110673140 0.492827970 -0.026016550 H14 H 0.224990080 0.724907640 0.515276540 H15 H 0.137566590 0.462921440 0.132559300 H16 H 0.249137190 0.689440750 0.660885250 H17 H 0.721441550 0.564420620 0.199634180 O1 O 0.247531000 0.710493550 0.318797950 O2 O 0.589918190 0.619860910 -0.015580760 O3 O 0.166666320 0.546275390 -0.064226360 #END data_TH1_00774 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,-y,1/2-z 3 -x,1/2+y,1/2-z 4 1/2-x,1/2-y,+z 5 -x,-y,-z 6 1/2-x,+y,1/2+z 7 +x,1/2-y,1/2+z 8 1/2+x,1/2+y,-z _cell_length_a 16.4959 _cell_length_b 22.2973 _cell_length_c 15.3558 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.051731690 0.798034700 0.905590090 C2 C 0.200035930 0.910131370 0.604322990 C3 C -0.011198920 0.626356110 0.795111230 C4 C 0.173092620 0.855026860 0.837757730 C5 C 0.207139210 0.881830490 0.763065960 C6 C 0.031573450 0.519338510 0.876928450 C7 C -0.010365270 0.734673420 0.793368750 C8 C -0.034900590 0.568805780 0.753325540 C9 C 0.164749220 0.881999420 0.683519320 C10 C 0.031876020 0.627178660 0.874223130 C11 C 0.317537500 0.934757610 0.695564100 C12 C 0.087736560 0.854996930 0.679451650 C13 C -0.029914760 0.830078020 0.911860230 C14 C 0.054028360 0.682014900 0.913271880 C15 C -0.027861650 0.797739260 0.759342070 C16 C 0.054413780 0.828813170 0.752283390 C17 C -0.138091410 0.884853840 0.979869150 C18 C 0.097621930 0.828956840 0.831766430 C19 C -0.061449640 0.857084040 0.985048530 C20 C 0.032881820 0.734869480 0.872826580 C21 C -0.262692580 0.914173540 0.894915730 C22 C -0.031938400 0.681109860 0.755353410 C23 C -0.147987590 0.857063470 0.827487210 C24 C -0.073195410 0.829935470 0.832422270 C25 C -0.181818360 0.885032070 0.901162820 C26 C -0.245716350 0.939698620 1.049285590 C27 C -0.009835140 0.515403880 0.800977910 C28 C 0.280016140 0.936464650 0.617148140 C29 C -0.290878020 0.941467840 0.975668050 N1 N 0.052203460 0.573223330 0.913193900 N2 N 0.282924350 0.908425600 0.766865370 N3 N -0.171541310 0.912408010 1.052268640 H1 H 0.085098700 0.798156180 0.966895540 H2 H 0.083024540 0.573917460 0.969799610 H3 H 0.206309160 0.855136330 0.898834680 H4 H 0.313149510 0.908249700 0.823849020 H5 H 0.056668950 0.855870040 0.617259560 H6 H 0.087264810 0.682157740 0.974336290 H7 H -0.061175060 0.797613850 0.698127370 H8 H -0.028200230 0.857193560 1.046104870 H9 H -0.065105070 0.678950990 0.694492530 H10 H -0.183172260 0.857971590 0.767880540 H11 H -0.140147670 0.912226110 1.108518520 H12 H -0.349354480 0.963404640 0.975388970 H13 H 0.308993750 0.957633440 0.561948830 H14 H -0.025260460 0.472092600 0.773940070 H15 H 0.376941190 0.954082430 0.706340650 H16 H 0.050702040 0.480171810 0.913248020 H17 H -0.265645860 0.959722410 1.109882730 O1 O -0.072445940 0.567147640 0.684352060 O2 O -0.301773770 0.914792090 0.826897330 O3 O 0.164046650 0.910723920 0.534362730 #END data_TH1_00775 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 32.8252 _cell_length_b 14.5584 _cell_length_c 21.8662 _cell_angle_alpha 90.0 _cell_angle_beta 36.7356 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.426927550 0.846369020 0.909997330 C2 C 0.368342730 0.529599510 1.132453350 C3 C 0.421210340 1.059763220 1.053653050 C4 C 0.458610140 0.682125350 0.907399010 C5 C 0.442699540 0.606471840 0.964181340 C6 C 0.526751590 1.186623200 0.938384210 C7 C 0.373091800 0.928041960 1.060124420 C8 C 0.415840080 1.131504590 1.108279760 C9 C 0.385630070 0.608963090 1.071759270 C10 C 0.478142820 1.055521440 0.946145780 C11 C 0.468956740 0.454036370 0.967805110 C12 C 0.344531110 0.688142980 1.122086130 C13 C 0.360244020 0.860255610 0.955430110 C14 C 0.482695220 0.987203760 0.895145850 C15 C 0.321161480 0.852710010 1.108774320 C16 C 0.359983490 0.762046970 1.066791980 C17 C 0.287879450 0.881517370 0.955089630 C18 C 0.417439790 0.758651780 0.958790010 C19 C 0.353427070 0.868981380 0.901223070 C20 C 0.430541900 0.924551900 0.952126800 C21 C 0.160835260 0.898268410 1.120265320 C22 C 0.368734380 0.994771410 1.109770420 C23 C 0.238819360 0.875942550 1.115876440 C24 C 0.302754840 0.863707860 1.063430640 C25 C 0.230211730 0.885076910 1.062631470 C26 C 0.216359790 0.902771390 0.952971310 C27 C 0.473452480 1.194524030 1.041478240 C28 C 0.414874320 0.451985210 1.071298880 C29 C 0.158853280 0.906813080 1.056263310 N1 N 0.529705620 1.119572020 0.891126500 N2 N 0.483060100 0.528465830 0.914866040 N3 N 0.279252370 0.890536400 0.902896670 H1 H 0.471266100 0.843712300 0.826670770 H2 H 0.570395020 1.116409360 0.814208360 H3 H 0.502771080 0.679508710 0.824398520 H4 H 0.523871860 0.526835060 0.837886390 H5 H 0.300973870 0.687908970 1.204951300 H6 H 0.526850170 0.984530760 0.812147570 H7 H 0.276893200 0.855365140 1.191974750 H8 H 0.397602610 0.866338120 0.818223460 H9 H 0.325593640 0.999893910 1.192420530 H10 H 0.193416250 0.878989840 1.198633190 H11 H 0.320586280 0.887969580 0.825947960 H12 H 0.109828980 0.916564890 1.093638150 H13 H 0.405070300 0.392065000 1.110976230 H14 H 0.472611980 1.248327080 1.076588200 H15 H 0.504070310 0.397043310 0.921091820 H16 H 0.569997780 1.232788110 0.887528330 H17 H 0.215894100 0.908977990 0.904169260 O1 O 0.366627400 1.136332260 1.201958650 O2 O 0.109926420 0.901586260 1.214022110 O3 O 0.318819960 0.530452690 1.226291770 #END data_TH1_00776 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,1/2+y,1/2-z 4 1/2-x,-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,1/2-y,1/2+z 8 1/2+x,+y,1/2-z _cell_length_a 16.4528 _cell_length_b 14.4904 _cell_length_c 22.0035 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.238265520 0.111028080 0.522173010 C2 C 0.101012030 0.282188330 0.737187440 C3 C 0.471030080 0.026863840 0.593390650 C4 C 0.118784720 0.126150490 0.598156700 C5 C 0.087502060 0.169304140 0.650612110 C6 C 0.527814510 -0.153101150 0.579243080 C7 C 0.366038440 0.140413610 0.576218130 C8 C 0.551855630 0.002683320 0.619102280 C9 C 0.133367690 0.236210090 0.681824310 C10 C 0.423853670 -0.039230870 0.562523530 C11 C -0.020911170 0.187067710 0.722982420 C12 C 0.211071040 0.259558180 0.659961350 C13 C 0.259505330 0.193950190 0.482350630 C14 C 0.347298550 -0.015532950 0.538316740 C15 C 0.324267430 0.234469700 0.579038680 C16 C 0.241702310 0.217509210 0.608773830 C17 C 0.262095470 0.287085390 0.392100350 C18 C 0.195010680 0.150435100 0.577852780 C19 C 0.237396790 0.206172150 0.422529190 C20 C 0.319276250 0.073381710 0.545317690 C21 C 0.335037130 0.440044610 0.390693110 C22 C 0.440744980 0.117160730 0.599812190 C23 C 0.330281220 0.339980780 0.483447500 C24 C 0.306233270 0.261049750 0.513217590 C25 C 0.308639390 0.354444590 0.422311410 C26 C 0.263934820 0.379239590 0.301211050 C27 C 0.576185870 -0.092899640 0.609393760 C28 C 0.020006280 0.251887770 0.755087960 C29 C 0.308720730 0.446661140 0.327596080 N1 N 0.453816540 -0.128037720 0.556277360 N2 N 0.011061390 0.146453150 0.672243200 N3 N 0.240895620 0.301503820 0.331934280 H1 H 0.202215220 0.059278820 0.498336900 H2 H 0.419958710 -0.175219290 0.534173570 H3 H 0.082897140 0.074598760 0.574401600 H4 H -0.021648760 0.098558170 0.649840610 H5 H 0.244849070 0.311307250 0.685015460 H6 H 0.311368440 -0.067056330 0.514570840 H7 H 0.360265570 0.286135390 0.602841800 H8 H 0.201492250 0.154609570 0.398798660 H9 H 0.478534080 0.166431010 0.623808270 H10 H 0.366142380 0.393133380 0.505418950 H11 H 0.207590440 0.253214600 0.310405920 H12 H 0.326002310 0.507357920 0.302074700 H13 H -0.006938300 0.282745640 0.795053040 H14 H 0.634421200 -0.114836430 0.627035570 H15 H -0.081135900 0.163697880 0.735576260 H16 H 0.544856760 -0.224363410 0.571590130 H17 H 0.243827270 0.382940160 0.254398950 O1 O 0.593890850 0.059318110 0.646178080 O2 O 0.375660630 0.499573810 0.416237530 O3 O 0.140070860 0.340663850 0.765047020 #END data_TH1_00777 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,1/2+z 3 1/2-x,1/2+y,1/2+z 4 1/2+x,1/2-y,+z _cell_length_a 13.5764 _cell_length_b 11.7453 _cell_length_c 17.627 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.585041430 0.561573150 0.865936830 C2 C 0.668469200 1.043031330 0.831278540 C3 C 0.422169270 0.569214980 1.076006860 C4 C 0.581969460 0.742835370 0.782302680 C5 C 0.603322320 0.859944480 0.776060180 C6 C 0.239710710 0.462389450 1.089881540 C7 C 0.563296660 0.617309400 0.998972210 C8 C 0.370137490 0.575280890 1.150130430 C9 C 0.645619540 0.919530780 0.837200360 C10 C 0.380737110 0.510991210 1.013939840 C11 C 0.602784930 1.031715270 0.701805000 C12 C 0.666383830 0.860590900 0.904840980 C13 C 0.684759570 0.512896300 0.889602190 C14 C 0.430737090 0.505769020 0.943916120 C15 C 0.663208120 0.669746960 0.979779130 C16 C 0.645589820 0.746294170 0.911036970 C17 C 0.824295800 0.387406220 0.885414440 C18 C 0.603121150 0.687463260 0.849207700 C19 C 0.732098330 0.421805040 0.856593610 C20 C 0.520872030 0.558554830 0.937093290 C21 C 0.964636640 0.409660650 0.977857690 C22 C 0.514391780 0.622313450 1.067274460 C23 C 0.817267540 0.537939630 0.979505880 C24 C 0.727275330 0.571628670 0.951454290 C25 C 0.867445530 0.445160740 0.946979500 C26 C 0.963320390 0.260757930 0.880213380 C27 C 0.275419110 0.516925420 1.151746230 C28 C 0.643421840 1.093988170 0.758398220 C29 C 1.008841420 0.312570720 0.939229950 N1 N 0.289968430 0.458822660 1.022704030 N2 N 0.582948630 0.918180120 0.709572400 N3 N 0.873843760 0.296125080 0.853525460 H1 H 0.552270060 0.516228610 0.818215700 H2 H 0.260460800 0.417207410 0.978218610 H3 H 0.549323910 0.697637280 0.734783430 H4 H 0.552678720 0.875376600 0.665898800 H5 H 0.698927780 0.908892070 0.950859760 H6 H 0.398122650 0.460612370 0.896366640 H7 H 0.695922590 0.715025490 1.027430010 H8 H 0.699432180 0.376652100 0.809063710 H9 H 0.544293300 0.666442950 1.116129510 H10 H 0.852445350 0.580605180 1.026829530 H11 H 0.842831440 0.254922700 0.809478690 H12 H 1.079631040 0.282568770 0.959039710 H13 H 0.658231430 1.183688510 0.750507580 H14 H 0.233883740 0.518233830 1.204096820 H15 H 0.583694490 1.068077320 0.647280920 H16 H 0.169505930 0.418574840 1.090002780 H17 H 0.995014680 0.188533870 0.850815780 O1 O 0.405024180 0.625653330 1.204909320 O2 O 1.003463790 0.458894120 1.031511920 O3 O 0.705318710 1.096497510 0.883952680 #END data_TH1_00778 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,+z 3 1/4-x,1/4+y,1/4+z 4 1/4+x,1/4-y,1/4+z 5 +x,1/2+y,1/2+z 6 -x,1/2-y,1/2+z 7 1/4-x,3/4+y,3/4+z 8 1/4+x,3/4-y,3/4+z 9 1/2+x,+y,1/2+z 10 1/2-x,-y,1/2+z 11 3/4-x,1/4+y,3/4+z 12 3/4+x,1/4-y,3/4+z 13 1/2+x,1/2+y,+z 14 1/2-x,1/2-y,+z 15 3/4-x,3/4+y,1/4+z 16 3/4+x,3/4-y,1/4+z _cell_length_a 46.6788 _cell_length_b 42.3617 _cell_length_c 6.9186 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.338575070 0.301742720 0.046483830 C2 C 0.267671720 0.207778730 -0.331411360 C3 C 0.310088080 0.385299900 -0.253653780 C4 C 0.302986560 0.255039480 0.073055490 C5 C 0.286014060 0.232536570 -0.024089430 C6 C 0.292902680 0.439179990 -0.053523880 C7 C 0.327787450 0.331729510 -0.247877220 C8 C 0.300526450 0.413255820 -0.366500390 C9 C 0.285485500 0.231405250 -0.227376010 C10 C 0.310520180 0.385833940 -0.050265830 C11 C 0.252905220 0.189094330 -0.010814600 C12 C 0.302155620 0.253080460 -0.332769990 C13 C 0.368123260 0.295614960 -0.040708880 C14 C 0.319632100 0.359188950 0.055271610 C15 C 0.337972050 0.300148020 -0.329368050 C16 C 0.318732660 0.275060410 -0.238201860 C17 C 0.418790220 0.285797730 -0.042268480 C18 C 0.319071540 0.275940990 -0.033996000 C19 C 0.393192260 0.291222360 0.060704120 C20 C 0.328120100 0.332578060 -0.043666800 C21 C 0.445636250 0.279172220 -0.355775600 C22 C 0.318888660 0.357758090 -0.350643610 C23 C 0.392816120 0.289446350 -0.345178910 C24 C 0.367812260 0.294745310 -0.244919380 C25 C 0.418775570 0.284873900 -0.245624270 C26 C 0.469534930 0.275987420 -0.040472190 C27 C 0.291974670 0.440222430 -0.249086020 C28 C 0.251432600 0.186739870 -0.205796660 C29 C 0.471000040 0.274814050 -0.235856310 N1 N 0.301846250 0.412971320 0.044781000 N2 N 0.269581350 0.211180600 0.079241150 N3 N 0.444370010 0.281293110 0.055312120 H1 H 0.338826760 0.302412090 0.204039310 H2 H 0.302173080 0.413301400 0.190316280 H3 H 0.303242780 0.255715010 0.229990520 H4 H 0.269990800 0.212033970 0.224687110 H5 H 0.301278380 0.251597360 -0.489073650 H6 H 0.319886290 0.359844870 0.212210040 H7 H 0.337718840 0.299481200 -0.486685390 H8 H 0.393435910 0.291892640 0.217640900 H9 H 0.318307900 0.358102160 -0.507259630 H10 H 0.393522110 0.288598930 -0.501699540 H11 H 0.444330780 0.281964110 0.200819960 H12 H 0.491237900 0.270575130 -0.307412510 H13 H 0.238035230 0.169009860 -0.272746970 H14 H 0.284791930 0.461312600 -0.322665800 H15 H 0.241002570 0.173674810 0.084834620 H16 H 0.286635910 0.458974560 0.036110840 H17 H 0.488144600 0.272805100 0.050999300 O1 O 0.299988840 0.413252620 -0.543881710 O2 O 0.446068370 0.278290570 -0.533087680 O3 O 0.266914840 0.206419520 -0.508560820 #END data_TH1_00779 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,1/2+z 3 1/2-x,1/2+y,1/2+z 4 1/2+x,1/2-y,+z _cell_length_a 17.9618 _cell_length_b 14.9351 _cell_length_c 13.3574 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.000021130 0.338561450 0.331218400 C2 C 0.246137550 0.477427010 0.096974260 C3 C 0.000007580 0.064320480 0.229851270 C4 C 0.124768330 0.425288660 0.324020370 C5 C 0.183641760 0.457992810 0.264537650 C6 C -0.000006420 -0.078073960 0.364763700 C7 C 0.000026060 0.223808500 0.199883760 C8 C -0.000013170 -0.028513310 0.189612450 C9 C 0.184354540 0.443255280 0.160466730 C10 C 0.000012610 0.080527630 0.333652760 C11 C 0.299607600 0.537694240 0.252016840 C12 C 0.125402300 0.395321820 0.116394840 C13 C -0.067825130 0.378601220 0.278758960 C14 C 0.000020880 0.168836700 0.370977540 C15 C 0.000024550 0.310409760 0.139025350 C16 C 0.067897260 0.363349700 0.174332840 C17 C -0.183634770 0.457924760 0.264533330 C18 C 0.067856500 0.378619860 0.278760360 C19 C -0.124751230 0.425247020 0.324016000 C20 C 0.000026390 0.239156270 0.304296540 C21 C -0.246140580 0.477321010 0.096972570 C22 C 0.000014730 0.137572660 0.163589870 C23 C -0.125375690 0.395278840 0.116393170 C24 C -0.067861310 0.363331680 0.174330880 C25 C -0.184344600 0.443183510 0.160463730 C26 C -0.299615230 0.537595600 0.252008320 C27 C -0.000014340 -0.098274030 0.265911840 C28 C 0.303672550 0.525856740 0.151633700 C29 C -0.303678560 0.525749650 0.151626670 N1 N 0.000008100 0.008304650 0.398677380 N2 N 0.241741820 0.505168530 0.307701450 N3 N -0.241745800 0.505082660 0.307696080 H1 H 0.000021640 0.350359090 0.411785570 H2 H 0.000010600 0.020056760 0.472920990 H3 H 0.124748290 0.437022680 0.404274350 H4 H 0.241120020 0.515631040 0.382181170 H5 H 0.127594470 0.385095980 0.036104820 H6 H 0.000021600 0.180620200 0.451222520 H7 H 0.000027420 0.298623960 0.058581120 H8 H -0.124736290 0.436981570 0.404269870 H9 H 0.000007440 0.122852420 0.084122770 H10 H -0.127563430 0.385050640 0.036103310 H11 H -0.241124560 0.515551650 0.382174730 H12 H -0.350200060 0.552285200 0.109645440 H13 H 0.350189610 0.552406460 0.109654640 H14 H -0.000020110 -0.167302150 0.241433320 H15 H 0.341803840 0.573490060 0.293902990 H16 H -0.000007840 -0.128979240 0.422524570 H17 H -0.341818210 0.573381950 0.293892070 O1 O 0.000002000 -0.044029420 0.099369180 O2 O -0.247784390 0.465138970 0.006118870 O3 O 0.247783160 0.465247130 0.006120160 #END data_TH1_00780 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,+z 3 1/4-x,1/4+y,1/4+z 4 1/4+x,1/4-y,1/4+z 5 +x,1/2+y,1/2+z 6 -x,1/2-y,1/2+z 7 1/4-x,3/4+y,3/4+z 8 1/4+x,3/4-y,3/4+z 9 1/2+x,+y,1/2+z 10 1/2-x,-y,1/2+z 11 3/4-x,1/4+y,3/4+z 12 3/4+x,1/4-y,3/4+z 13 1/2+x,1/2+y,+z 14 1/2-x,1/2-y,+z 15 3/4-x,3/4+y,1/4+z 16 3/4+x,3/4-y,1/4+z _cell_length_a 95.087 _cell_length_b 6.9117 _cell_length_c 20.3932 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.576938740 0.461130050 0.504567060 C2 C 0.530256300 0.056571740 0.383345300 C3 C 0.611620420 0.158394130 0.414743100 C4 C 0.553425710 0.474355850 0.440621630 C5 C 0.542255360 0.370827550 0.411698610 C6 C 0.633566900 0.357200130 0.354142940 C7 C 0.589582790 0.165668970 0.473594750 C8 C 0.623237680 0.044669010 0.384790190 C9 C 0.541981210 0.167307490 0.413670850 C10 C 0.611624190 0.361947900 0.412764560 C11 C 0.520398660 0.371686540 0.352361640 C12 C 0.553028650 0.068148670 0.444957610 C13 C 0.576837890 0.382010960 0.574510700 C14 C 0.600554230 0.468322200 0.441337270 C15 C 0.576681360 0.084987200 0.508879980 C16 C 0.563939740 0.168951540 0.473210480 C17 C 0.576773820 0.394345900 0.692189850 C18 C 0.564086730 0.373319670 0.470887560 C19 C 0.576876140 0.490332820 0.631182910 C20 C 0.589715200 0.370037720 0.471269110 C21 C 0.576525110 0.088096370 0.759295430 C22 C 0.600396430 0.062085770 0.445683810 C23 C 0.576597570 0.084210970 0.636479380 C24 C 0.576698030 0.177646930 0.576892650 C25 C 0.576633890 0.190918100 0.695247200 C26 C 0.576714890 0.410059650 0.809996130 C27 C 0.634203260 0.161435500 0.354337230 C28 C 0.519497740 0.176118230 0.352528770 C29 C 0.576578880 0.215012040 0.816368290 N1 N 0.622683820 0.456322520 0.382279400 N2 N 0.531370630 0.468012460 0.380861250 N3 N 0.576810700 0.498974450 0.750104870 H1 H 0.577046930 0.618807250 0.502756360 H2 H 0.622665160 0.601978020 0.380921890 H3 H 0.553537780 0.631414290 0.438827360 H4 H 0.531588660 0.613637390 0.379505070 H5 H 0.552509290 -0.088510770 0.445631130 H6 H 0.600657530 0.625382150 0.439545370 H7 H 0.576573840 -0.072452120 0.510683160 H8 H 0.576984860 0.647389040 0.629362110 H9 H 0.600704250 -0.094678630 0.446379960 H10 H 0.576490060 -0.072168240 0.640497290 H11 H 0.576911050 0.644520230 0.747801660 H12 H 0.576506920 0.148982370 0.864449070 H13 H 0.510681980 0.104131640 0.329554260 H14 H 0.642954820 0.087202080 0.331652620 H15 H 0.512508860 0.462888190 0.329725300 H16 H 0.641612430 0.446362400 0.331766260 H17 H 0.576756490 0.506665580 0.851818280 O1 O 0.623423940 -0.132872150 0.385989040 O2 O 0.576406920 -0.089155840 0.762990740 O3 O 0.529828750 -0.120891280 0.384529050 #END data_TH1_00781 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 14.9626 _cell_length_b 35.1444 _cell_length_c 6.927 _cell_angle_alpha 90.0 _cell_angle_beta 76.7918 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.121141400 0.117426160 0.997355210 C2 C 0.421945220 0.189097530 0.438288240 C3 C 0.118788310 0.008069850 0.715721690 C4 C 0.275159010 0.154192570 0.931120230 C5 C 0.347066180 0.171319930 0.790668070 C6 C 0.120068590 -0.059515990 0.925685840 C7 C 0.118979510 0.076789950 0.710624580 C8 C 0.117892530 -0.028607210 0.609143200 C9 C 0.346499180 0.171124530 0.587762310 C10 C 0.120241980 0.008897640 0.918128670 C11 C 0.490160680 0.205447300 0.717724810 C12 C 0.273054180 0.153565940 0.526641850 C13 C 0.036932610 0.137309930 0.954651350 C14 C 0.121067230 0.043841950 1.017710350 C15 C 0.118472210 0.116673310 0.623184780 C16 C 0.202816060 0.136834200 0.663512370 C17 C -0.105759430 0.171522500 1.028375430 C18 C 0.204218290 0.137232380 0.866833480 C19 C -0.032480710 0.154332210 1.092612120 C20 C 0.120432500 0.077221550 0.913916340 C21 C -0.184998410 0.189362600 0.756901710 C22 C 0.118171700 0.042657120 0.613676550 C23 C -0.036137080 0.153705650 0.688953070 C24 C 0.035435500 0.136912100 0.751379150 C25 C -0.108080410 0.171326370 0.826391830 C26 C -0.248638070 0.205783110 1.105552880 C27 C 0.118663360 -0.062306190 0.731383580 C28 C 0.493786370 0.206255500 0.520595610 C29 C -0.255033970 0.206592780 0.913685180 N1 N 0.120848960 -0.025186070 1.018157640 N2 N 0.419445640 0.188613080 0.850369190 N3 N -0.176659890 0.188881300 1.163292130 H1 H 0.122262710 0.117740270 1.154204720 H2 H 0.121887920 -0.024526770 1.162981160 H3 H 0.276250550 0.154498030 1.087367540 H4 H 0.419713430 0.188717460 0.995626160 H5 H 0.274645610 0.153894730 0.369410170 H6 H 0.122184420 0.044168680 1.173943250 H7 H 0.117356770 0.116357080 0.466570390 H8 H -0.031346030 0.154637860 1.248836800 H9 H 0.117046320 0.041051980 0.457970910 H10 H -0.039945770 0.154036180 0.534556040 H11 H -0.174859520 0.188987680 1.307744530 H12 H -0.312858840 0.220186970 0.872689820 H13 H 0.550671390 0.219797030 0.419385160 H14 H 0.118082070 -0.089891520 0.662464230 H15 H 0.542874130 0.218043890 0.781595700 H16 H 0.120658290 -0.084226630 1.018845010 H17 H -0.299982790 0.218428890 1.224047650 O1 O 0.116647750 -0.029925850 0.432697870 O2 O -0.188284840 0.189480660 0.581454430 O3 O 0.422714400 0.189214450 0.260711680 #END data_TH1_00782 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -y,+x,1/2+z 3 -x,-y,+z 4 +y,-x,1/2+z _cell_length_a 15.8788 _cell_length_b 15.8788 _cell_length_c 13.7165 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.841596550 0.259447670 0.269812410 C2 C 1.109263800 0.052603790 0.110392930 C3 C 0.630031560 0.159000960 0.110427990 C4 C 0.969272690 0.161005640 0.298427560 C5 C 1.033541380 0.111325600 0.256907000 C6 C 0.483552920 0.107587630 0.205313220 C7 C 0.770438540 0.217057630 0.118897100 C8 C 0.559564470 0.124992210 0.050860450 C9 C 1.041735350 0.104797530 0.155013390 C10 C 0.623435600 0.165315820 0.212494530 C11 C 1.152591630 0.019454400 0.277773380 C12 C 0.984807920 0.148597400 0.094918060 C13 C 0.856736590 0.344586690 0.221002450 C14 C 0.690649310 0.197675200 0.268254830 C15 C 0.855380920 0.248419570 0.081262230 C16 C 0.922040980 0.197111850 0.135313460 C17 C 0.877132300 0.494214640 0.211566170 C18 C 0.914512790 0.203135020 0.237750840 C19 C 0.863015960 0.421133660 0.267623700 C20 C 0.762996200 0.223066220 0.221343520 C21 C 0.899607990 0.565802730 0.049620960 C22 C 0.704771220 0.185461960 0.064591940 C23 C 0.878013800 0.410036970 0.063961200 C24 C 0.864232640 0.338643960 0.118555170 C25 C 0.884717250 0.489168400 0.109497420 C26 C 0.897416180 0.644154050 0.203799940 C27 C 0.485812560 0.099838230 0.107011980 C28 C 1.163938980 0.010504040 0.180456600 C29 C 0.905295820 0.643674970 0.105479600 N1 N 0.549806830 0.139222760 0.257397240 N2 N 1.089644130 0.068134140 0.315861930 N3 N 0.883748240 0.572175640 0.256175860 H1 H 0.835816000 0.264067340 0.348851900 H2 H 0.545223610 0.143798950 0.330436780 H3 H 0.963490900 0.165622280 0.377153160 H4 H 1.083661110 0.072891620 0.388750080 H5 H 0.992793790 0.142266310 0.016774840 H6 H 0.684919840 0.202288210 0.346985930 H7 H 0.861148880 0.243801190 0.002342320 H8 H 0.857249520 0.425714030 0.346353660 H9 H 0.707868490 0.179787280 -0.014081730 H10 H 0.884133080 0.408271400 -0.014722900 H11 H 0.878300060 0.575639500 0.329217870 H12 H 0.916075380 0.701694970 0.066105690 H13 H 1.214337300 -0.028470610 0.152568720 H14 H 0.432357030 0.074561690 0.067875170 H15 H 1.192573210 -0.011313340 0.330926110 H16 H 0.429327950 0.089241200 0.248261840 H17 H 0.901460800 0.701375480 0.246533570 O1 O 0.564104310 0.118961520 -0.038201580 O2 O 0.906373490 0.562715800 -0.039453580 O3 O 1.117431520 0.046088170 0.021724420 #END data_TH1_00783 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 21.2428 _cell_length_b 11.2434 _cell_length_c 25.3852 _cell_angle_alpha 90.0 _cell_angle_beta 24.6957 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.991116620 0.491840140 0.778340360 C2 C 0.524173450 0.135948520 1.159697440 C3 C 1.383636690 0.277954790 0.512626550 C4 C 0.754868590 0.384644400 0.921454750 C5 C 0.643170840 0.297243310 1.014220820 C6 C 1.629793170 0.274370700 0.257295620 C7 C 1.135278140 0.351378990 0.722802000 C8 C 1.515185080 0.202176890 0.426382490 C9 C 0.641407780 0.228366700 1.061855610 C10 C 1.382518700 0.346635400 0.467122870 C11 C 0.423631610 0.193729980 1.149803810 C12 C 0.752859170 0.247874310 1.015591940 C13 C 0.974782610 0.567388340 0.840449600 C14 C 1.257176370 0.418187930 0.549756450 C15 C 0.990363950 0.365714260 0.864824240 C16 C 0.861966710 0.333135070 0.925049770 C17 C 0.947277890 0.745740250 0.912508750 C18 C 0.862447250 0.401697940 0.878017050 C19 C 0.961464920 0.689345090 0.852360230 C20 C 1.135603770 0.419927340 0.675883030 C21 C 0.931805900 0.737084170 1.023347580 C22 C 1.257715410 0.281598860 0.642010730 C23 C 0.960499810 0.554112690 0.946145860 C24 C 0.974364710 0.498919450 0.887462120 C25 C 0.946698300 0.678599650 0.959744590 C26 C 0.919772440 0.925472590 0.983873240 C27 C 1.638079140 0.206261040 0.294908840 C28 C 0.415533780 0.124520350 1.199539080 C29 C 0.918415770 0.866185710 1.031348150 N1 N 1.506599650 0.342864200 0.339748590 N2 N 0.533367520 0.277825540 1.059907530 N3 N 0.933692480 0.868235070 0.926016660 H1 H 0.991435900 0.544707620 0.742082690 H2 H 1.505558550 0.392079980 0.307393980 H3 H 0.755230490 0.437321390 0.885311060 H4 H 0.534849840 0.327206330 1.025684640 H5 H 0.748406720 0.193380880 1.054169420 H6 H 1.257444150 0.470862520 0.513683480 H7 H 0.990051700 0.312919800 0.901020130 H8 H 0.961797060 0.741979600 0.816226880 H9 H 1.262077020 0.227709420 0.674070420 H10 H 0.959676360 0.504966990 0.983508370 H11 H 0.934135870 0.916100850 0.892146190 H12 H 0.907251230 0.914022100 1.076593620 H13 H 0.327337680 0.058742250 1.270545920 H14 H 1.737114690 0.153021410 0.227378000 H15 H 0.343941090 0.186536880 1.178230970 H16 H 1.719941550 0.278545910 0.160053210 H17 H 0.909955320 1.021345660 0.988935480 O1 O 1.518300660 0.141633060 0.464236710 O2 O 0.931106680 0.680110990 1.065126280 O3 O 0.520748140 0.074959110 1.202389220 #END data_TH1_00784 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 17.9809 _cell_length_b 11.7347 _cell_length_c 33.8294 _cell_angle_alpha 90.0 _cell_angle_beta 21.3705 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.448758870 0.425483250 0.149071830 C2 C 0.110953610 0.207776170 0.176972400 C3 C 0.417315780 0.145195710 0.246919360 C4 C 0.478689710 0.376880360 0.059803460 C5 C 0.391667470 0.322885890 0.069675770 C6 C 0.755267490 0.079745620 0.124249280 C7 C 0.267637650 0.270223860 0.272257420 C8 C 0.395467360 0.047800930 0.285534690 C9 C 0.204211190 0.265024510 0.165620180 C10 C 0.603947100 0.203518910 0.150657790 C11 C 0.409016600 0.274419490 -0.007902740 C12 C 0.104442020 0.261717590 0.251822560 C13 C 0.275089280 0.503218210 0.248473930 C14 C 0.622922110 0.295770910 0.114814600 C15 C 0.102128730 0.319087540 0.327267180 C16 C 0.189151660 0.314363540 0.242330140 C17 C 0.114520960 0.677554870 0.348313400 C18 C 0.377477920 0.372188440 0.145538120 C19 C 0.290397110 0.617837980 0.249104960 C20 C 0.455921760 0.328069870 0.175446730 C21 C -0.260502580 0.683144780 0.550440030 C22 C 0.249397780 0.180206820 0.307118550 C23 C -0.084794400 0.503890660 0.442076290 C24 C 0.086703530 0.445467910 0.345324830 C25 C -0.074004300 0.621064870 0.445335900 C26 C -0.043166350 0.853082800 0.446704170 C27 C 0.580314460 0.020087600 0.215993910 C28 C 0.229364000 0.217401490 0.082044280 C29 C -0.228945490 0.803908720 0.542816440 N1 N 0.768930110 0.168866690 0.091585330 N2 N 0.489520290 0.325973250 -0.015028850 N3 N 0.124679470 0.792867490 0.351772990 H1 H 0.594069450 0.470079290 0.074371070 H2 H 0.902323240 0.210721470 0.022733060 H3 H 0.623430260 0.421307570 -0.014591050 H4 H 0.623640930 0.367417260 -0.083606750 H5 H -0.039607580 0.216480550 0.324580150 H6 H 0.767632480 0.340216980 0.040411910 H7 H -0.042953980 0.274550930 0.401851480 H8 H 0.435163570 0.662231830 0.174684000 H9 H 0.107865870 0.133561070 0.380850280 H10 H -0.232147760 0.462881940 0.518156560 H11 H 0.259732390 0.833116050 0.282252970 H12 H -0.358846260 0.853850030 0.616548700 H13 H 0.169673860 0.177495740 0.085191060 H14 H 0.574355710 -0.050017780 0.239666010 H15 H 0.499095140 0.282486500 -0.079191200 H16 H 0.894089550 0.060413300 0.071576990 H17 H -0.016781640 0.942656580 0.439447170 O1 O 0.234060120 -0.004155520 0.369229250 O2 O -0.426260800 0.635411560 0.635908300 O3 O -0.052324140 0.156867610 0.259945500 #END data_TH1_00785 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,+y,1/2-z 4 1/2-x,1/2-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,-y,1/2+z 8 1/2+x,1/2+y,1/2-z _cell_length_a 13.6697 _cell_length_b 18.3457 _cell_length_c 20.655 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.788679180 0.207317710 0.222308840 C2 C 0.878100620 -0.074186280 0.335528450 C3 C 0.543524290 0.147669970 0.101941880 C4 C 0.821516670 0.129074700 0.324390200 C5 C 0.843284960 0.059743280 0.350088580 C6 C 0.368064140 0.224948100 0.106148110 C7 C 0.708931150 0.131031540 0.140321420 C8 C 0.462065380 0.124068530 0.059078720 C9 C 0.855128710 -0.000810200 0.308986350 C10 C 0.532887870 0.207645680 0.143848780 C11 C 0.874397670 -0.016360400 0.442627560 C12 C 0.844932850 0.008736130 0.241723340 C13 C 0.871539740 0.217700140 0.173545960 C14 C 0.610626210 0.229553710 0.184276730 C15 C 0.810203370 0.096270200 0.145295040 C16 C 0.823684380 0.076362380 0.216555940 C17 C 1.004488190 0.278940350 0.120475990 C18 C 0.811980650 0.136722830 0.258368840 C19 C 0.931039480 0.277991540 0.168397370 C20 C 0.697289930 0.191359280 0.182178630 C21 C 1.094153250 0.219616260 0.027764720 C22 C 0.632979570 0.109729040 0.100895550 C23 C 0.955006220 0.158405590 0.084944400 C24 C 0.883278000 0.157385290 0.131684950 C25 C 1.016952600 0.219236670 0.078483770 C26 C 1.137418270 0.341265510 0.068010890 C27 C 0.373481920 0.167814120 0.064772530 C28 C 0.886690140 -0.076773880 0.405824000 C29 C 1.153271080 0.285703990 0.026124170 N1 N 0.444766850 0.244875530 0.144773220 N2 N 0.853338940 0.050178250 0.416262940 N3 N 1.065552570 0.338732340 0.113999170 H1 H 0.779651900 0.253867560 0.254593080 H2 H 0.437317890 0.287774260 0.174795480 H3 H 0.812515960 0.175455780 0.356530650 H4 H 0.844828180 0.093580440 0.445582480 H5 H 0.854480490 -0.038955820 0.211391530 H6 H 0.601667610 0.275917430 0.216442160 H7 H 0.819209290 0.049789320 0.113060280 H8 H 0.922023960 0.324351690 0.200559810 H9 H 0.638837090 0.063805900 0.068099940 H10 H 0.966474680 0.113327770 0.051873960 H11 H 1.056502670 0.381392060 0.144097360 H12 H 1.210722410 0.289350320 -0.009732490 H13 H 0.903302100 -0.128654030 0.428132290 H14 H 0.311509830 0.153399880 0.034842560 H15 H 0.880509520 -0.017218770 0.494907510 H16 H 0.302888580 0.258073100 0.111043970 H17 H 1.180580660 0.390777290 0.067527850 O1 O 0.469893870 0.071908980 0.022219460 O2 O 1.106164060 0.168108500 -0.009323810 O3 O 0.888669300 -0.127657460 0.300496710 #END data_TH1_00786 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 1/2-x,1/2+y,-z 4 -x,-y,+z _cell_length_a 23.8279 _cell_length_b 21.0897 _cell_length_c 6.9215 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.827872020 0.395099410 0.257481830 C2 C 0.617076950 0.436376790 -0.142051870 C3 C 0.930116400 0.536434220 -0.023749670 C4 C 0.720720130 0.415056620 0.273057370 C5 C 0.670308760 0.424964980 0.170737810 C6 C 0.993492390 0.623074120 0.188149480 C7 C 0.865773240 0.447959080 -0.029894200 C8 C 0.964411870 0.583850130 -0.130257410 C9 C 0.669979940 0.425973860 -0.032585800 C10 C 0.929434640 0.534998450 0.179539030 C11 C 0.570741900 0.443603850 0.173796880 C12 C 0.720745250 0.416949320 -0.132771780 C13 C 0.848779140 0.333034700 0.169335240 C14 C 0.896765160 0.489820050 0.279037070 C15 C 0.828397170 0.396759300 -0.118321860 C16 C 0.769987080 0.407275010 -0.033148890 C17 C 0.884281230 0.226473590 0.166132410 C18 C 0.769734610 0.406366140 0.171034130 C19 C 0.866086410 0.280203370 0.269927300 C20 C 0.865465520 0.447029370 0.174286040 C21 C 0.903880440 0.170337670 -0.148221550 C22 C 0.897686100 0.492086020 -0.126761260 C23 C 0.866845280 0.281416730 -0.135912760 C24 C 0.849076150 0.333901590 -0.034849620 C25 C 0.884782650 0.226715590 -0.037207570 C26 C 0.919839560 0.119752290 0.166284240 C27 C 0.996016730 0.627020490 -0.006971130 C28 C 0.567522700 0.445114970 -0.021518740 C29 C 0.921358650 0.116874440 -0.029132520 N1 N 0.961391050 0.578703330 0.280519730 N2 N 0.620287900 0.433875040 0.268937540 N3 N 0.901962630 0.172576380 0.262876790 H1 H 0.827652140 0.394406550 0.415017320 H2 H 0.960841170 0.577589170 0.425972410 H3 H 0.720520050 0.414364950 0.429974510 H4 H 0.620621540 0.433138450 0.414420280 H5 H 0.719085230 0.417995830 -0.289247940 H6 H 0.896533060 0.489112190 0.435953160 H7 H 0.828617180 0.397456270 -0.275618900 H8 H 0.865865740 0.279530320 0.426844870 H9 H 0.899119030 0.494435640 -0.283132850 H10 H 0.867737590 0.280097030 -0.292443940 H11 H 0.901569560 0.172508140 0.408375020 H12 H 0.935726240 0.074390230 -0.101338460 H13 H 0.527688000 0.452914390 -0.092557030 H14 H 1.021810430 0.662667300 -0.075781270 H15 H 0.534388340 0.449989420 0.265717810 H16 H 1.016669460 0.654723100 0.282090720 H17 H 0.932653840 0.080521590 0.257146150 O1 O 0.965553670 0.585881080 -0.307449380 O2 O 0.904644640 0.169623240 -0.325532020 O3 O 0.615924130 0.437439220 -0.319321400 #END data_TH1_00787 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,-z _cell_length_a 23.0814 _cell_length_b 11.2966 _cell_length_c 12.8379 _cell_angle_alpha 90.0 _cell_angle_beta 126.1492 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.331049920 0.560970290 0.562530660 C2 C 0.392804420 0.888995550 0.963763730 C3 C 0.545600630 0.500140170 0.675946070 C4 C 0.316678570 0.620178400 0.741064560 C5 C 0.332868960 0.701950900 0.837814430 C6 C 0.598531440 0.271784720 0.702686250 C7 C 0.448550590 0.628809140 0.625242450 C8 C 0.620070340 0.485764930 0.715326890 C9 C 0.375381080 0.802149740 0.861996920 C10 C 0.502429410 0.401112980 0.652489970 C11 C 0.321940900 0.762546080 1.005102230 C12 C 0.401608230 0.819742280 0.788195470 C13 C 0.298262210 0.641080070 0.444542030 C14 C 0.431882610 0.415787350 0.615172780 C15 C 0.409749020 0.745455260 0.605331510 C16 C 0.385863460 0.740023430 0.693731960 C17 C 0.211490470 0.705490740 0.226390130 C18 C 0.343107020 0.639768620 0.670420580 C19 C 0.234214100 0.622587600 0.325675050 C20 C 0.405760530 0.528616720 0.601974830 C21 C 0.230123650 0.893726810 0.144247240 C22 C 0.517391890 0.614317080 0.661651650 C23 C 0.318727750 0.822160050 0.370710870 C24 C 0.340992980 0.741336610 0.467725190 C25 C 0.253534320 0.805699770 0.248205300 C26 C 0.123900380 0.768330500 0.007540780 C27 C 0.642822450 0.363184700 0.726688130 C28 C 0.362476910 0.860611000 1.033217640 C29 C 0.161754290 0.866467860 0.022126790 N1 N 0.530338010 0.288861080 0.666640200 N2 N 0.307148690 0.684857490 0.910618220 N3 N 0.147361860 0.689519280 0.105729910 H1 H 0.298062330 0.483632180 0.544593060 H2 H 0.499352840 0.218129810 0.649805460 H3 H 0.283824260 0.543130330 0.723168690 H4 H 0.276743840 0.613098420 0.893155410 H5 H 0.434185760 0.897726470 0.809185380 H6 H 0.399004970 0.338778650 0.597295680 H7 H 0.442691510 0.822671570 0.623249540 H8 H 0.201371020 0.545539590 0.307837230 H9 H 0.551984040 0.688719390 0.680413270 H10 H 0.349858750 0.900185290 0.384409840 H11 H 0.117364000 0.617753170 0.090334460 H12 H 0.141759100 0.927143850 -0.057424900 H13 H 0.373231100 0.920387290 1.108553000 H14 H 0.696502340 0.346786240 0.755054020 H15 H 0.298952810 0.740010590 1.055634400 H16 H 0.614483980 0.180149640 0.710618610 H17 H 0.073016150 0.746613680 -0.082432730 O1 O 0.658560420 0.570988100 0.736251260 O2 O 0.266031290 0.981639120 0.161346380 O3 O 0.429798250 0.976877550 0.986338460 #END data_TH1_00788 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 3/4-y,1/4+x,1/4+z 3 -x,1/2-y,+z 4 1/4+y,1/4-x,1/4+z 5 1/2+x,1/2+y,1/2+z 6 1/4-y,3/4+x,3/4+z 7 1/2-x,-y,1/2+z 8 3/4+y,3/4-x,3/4+z 9 -x,-y,-z 10 1/4+y,3/4-x,3/4-z 11 +x,1/2+y,-z 12 3/4-y,3/4+x,3/4-z 13 1/2-x,1/2-y,1/2-z 14 3/4+y,1/4-x,1/4-z 15 1/2+x,+y,1/2-z 16 1/4-y,1/4+x,1/4-z _cell_length_a 26.1566 _cell_length_b 26.1566 _cell_length_c 15.084 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.296436680 0.624144910 -0.124077250 C2 C 0.226947230 0.414223060 -0.095872810 C3 C 0.416417610 0.605437030 -0.317596040 C4 C 0.221943070 0.558930010 -0.126453120 C5 C 0.206537820 0.507441530 -0.119197540 C6 C 0.421609140 0.666966680 -0.468213860 C7 C 0.373713630 0.582535720 -0.181286470 C8 C 0.458843020 0.596860870 -0.381510800 C9 C 0.242739690 0.468651890 -0.103653410 C10 C 0.379541160 0.643694760 -0.332312050 C11 C 0.139362340 0.444669410 -0.120588400 C12 C 0.294657210 0.481939080 -0.095428470 C13 C 0.325781560 0.631905770 -0.037554030 C14 C 0.339478150 0.651496140 -0.271250970 C15 C 0.364106890 0.553169300 -0.095343840 C16 C 0.309762920 0.532171240 -0.102494660 C17 C 0.349369100 0.672971480 0.098830930 C18 C 0.273018090 0.570755040 -0.118104670 C19 C 0.318978440 0.671386520 0.021674690 C20 C 0.336932090 0.621089790 -0.196854480 C21 C 0.418394340 0.636093320 0.196348080 C22 C 0.412790250 0.574977680 -0.240953430 C23 C 0.392181500 0.594963880 0.053444760 C24 C 0.362556270 0.593356400 -0.021897680 C25 C 0.386124930 0.634823750 0.115216450 C26 C 0.372392360 0.714735110 0.235142060 C27 C 0.458276950 0.630878540 -0.458031760 C28 C 0.172195550 0.405560530 -0.105687570 C29 C 0.408388370 0.679290710 0.254862100 N1 N 0.383209680 0.673608840 -0.407797570 N2 N 0.155474380 0.494248140 -0.127283290 N3 N 0.343498050 0.712153780 0.159735140 H1 H 0.268069790 0.653897210 -0.136126260 H2 H 0.356782370 0.700961480 -0.418193770 H3 H 0.193700210 0.588577190 -0.138457360 H4 H 0.129636950 0.522064910 -0.138409400 H5 H 0.321576410 0.451190410 -0.083491020 H6 H 0.311213890 0.681126990 -0.283225340 H7 H 0.392431200 0.523461310 -0.083320190 H8 H 0.290721840 0.701017860 0.009650120 H9 H 0.441774440 0.545857220 -0.231545740 H10 H 0.420804460 0.566189420 0.067980980 H11 H 0.317175510 0.739409440 0.147876440 H12 H 0.430638750 0.682395540 0.315057500 H13 H 0.158264550 0.366733910 -0.100725970 H14 H 0.488162250 0.626564310 -0.507017250 H15 H 0.098569490 0.438979590 -0.128044330 H16 H 0.420561630 0.692581770 -0.524609060 H17 H 0.364420210 0.747082660 0.277793860 O1 O 0.491358520 0.563694320 -0.369875680 O2 O 0.450657420 0.603201970 0.211813750 O3 O 0.257930720 0.379848910 -0.082358500 #END data_TH1_00789 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 13.1354 _cell_length_b 10.962 _cell_length_c 18.8245 _cell_angle_alpha 90.0 _cell_angle_beta 102.8629 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.269633110 0.231313690 0.621594290 C2 C 0.270164970 0.053494580 0.331518590 C3 C 0.107699230 0.572616430 0.566798590 C4 C 0.231020180 0.057257330 0.526345620 C5 C 0.232343470 0.017325450 0.455355100 C6 C -0.062658340 0.636785120 0.624601850 C7 C 0.242772710 0.427719950 0.557765070 C8 C 0.055622480 0.691734530 0.545537070 C9 C 0.268397100 0.094602980 0.406514090 C10 C 0.072266530 0.493483170 0.615015620 C11 C 0.198430220 -0.140023810 0.364102880 C12 C 0.303200470 0.212573370 0.429486190 C13 C 0.382897460 0.270860100 0.650075390 C14 C 0.122253310 0.380753480 0.634811360 C15 C 0.336639400 0.375926440 0.532364090 C16 C 0.301961160 0.251703590 0.498751290 C17 C 0.549931030 0.281745210 0.733657240 C18 C 0.265567390 0.173183240 0.547262950 C19 C 0.446786290 0.236894440 0.715417420 C20 C 0.206409220 0.349099600 0.606241150 C21 C 0.695829470 0.407921530 0.704541610 C22 C 0.193891150 0.537712210 0.538507660 C23 C 0.520052680 0.393115980 0.619512810 C24 C 0.419358500 0.349435560 0.601621780 C25 C 0.587211560 0.360049660 0.685894730 C26 C 0.716594070 0.291373290 0.818161000 C27 C -0.032537200 0.717016400 0.578544040 C28 C 0.232093820 -0.070344910 0.314504320 C29 C 0.757280270 0.366910280 0.774722130 N1 N -0.012575910 0.528079490 0.642766500 N2 N 0.198118560 -0.098709990 0.432588480 N3 N 0.616197640 0.249371620 0.798949330 H1 H 0.241539780 0.170694370 0.658997940 H2 H -0.037796370 0.471317030 0.677259140 H3 H 0.203040330 -0.003093430 0.563618910 H4 H 0.172348550 -0.153847870 0.467624290 H5 H 0.330465440 0.269841570 0.390595420 H6 H 0.094297250 0.320342650 0.672066260 H7 H 0.364682250 0.436457130 0.495014750 H8 H 0.418776640 0.176518040 0.752664170 H9 H 0.219261390 0.600659310 0.501527780 H10 H 0.551103720 0.453538940 0.583940930 H11 H 0.589358030 0.193333110 0.833042910 H12 H 0.837010400 0.398589070 0.791459810 H13 H 0.231369760 -0.105646450 0.260742820 H14 H -0.073771620 0.802301430 0.565229940 H15 H 0.169892190 -0.232215580 0.352460130 H16 H -0.127947970 0.653977670 0.649646410 H17 H 0.761042200 0.259939060 0.870470910 O1 O 0.085325680 0.761974410 0.503560580 O2 O 0.729784090 0.476317040 0.663641050 O3 O 0.301276560 0.119520540 0.288125340 #END data_TH1_00790 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 35.5767 _cell_length_b 13.3454 _cell_length_c 21.1263 _cell_angle_alpha 90.0 _cell_angle_beta 17.3577 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.635115300 0.939092000 0.730117380 C2 C 0.807086820 1.267746550 0.296250370 C3 C 0.985921250 0.857399530 0.255534950 C4 C 0.609609210 1.122717480 0.733567000 C5 C 0.654239080 1.200805590 0.622865250 C6 C 1.004920240 0.836620000 0.355941070 C7 C 0.859261600 0.894659400 0.367093820 C8 C 1.109820640 0.829040800 0.083936230 C9 C 0.759178050 1.185960680 0.414557610 C10 C 0.880104400 0.873522400 0.464456990 C11 C 0.636481350 1.370597300 0.614327770 C12 C 0.819183500 1.091931690 0.317861450 C13 C 0.614511530 0.854968670 0.715299520 C14 C 0.763068000 0.900374050 0.625936830 C15 C 0.829267180 0.909730100 0.345225240 C16 C 0.775758930 1.015632680 0.425660840 C17 C 0.503307630 0.722869660 0.840785890 C18 C 0.670275980 1.031529120 0.634786720 C19 C 0.507066570 0.798019370 0.881619610 C20 C 0.753734030 0.910627420 0.576249310 C21 C 0.604796830 0.627143060 0.588331850 C22 C 0.973414480 0.868451760 0.209692910 C23 C 0.716122390 0.765596010 0.466664640 C24 C 0.719962760 0.838972200 0.506218910 C25 C 0.607664110 0.706172770 0.633321200 C26 C 0.390221500 0.590833270 0.969882180 C27 C 1.110254090 0.820045840 0.151993170 C28 C 0.736813200 1.361280010 0.413886510 C29 C 0.487218340 0.570937060 0.774259420 N1 N 0.892702510 0.862593480 0.509087940 N2 N 0.595398900 1.293427530 0.717594550 N3 N 0.396706900 0.664267390 1.004472630 H1 H 0.553731180 0.951402100 0.891458970 H2 H 0.816863730 0.874164690 0.658686800 H3 H 0.528550010 1.134948470 0.894275010 H4 H 0.520333050 1.303884570 0.866650360 H5 H 0.899722760 1.082907860 0.157376580 H6 H 0.681977780 0.912643630 0.786667700 H7 H 0.910534420 0.897441610 0.184121370 H8 H 0.426021320 0.810295980 1.042307250 H9 H 1.056637750 0.855514080 0.047329590 H10 H 0.794863040 0.750872230 0.308777320 H11 H 0.322146860 0.676343470 1.152795400 H12 H 0.479199360 0.512326260 0.752021790 H13 H 0.767030260 1.423739380 0.336443900 H14 H 1.197651700 0.799599920 0.034455510 H15 H 0.583112120 1.439473270 0.704219210 H16 H 1.003423200 0.830296090 0.409457690 H17 H 0.302163920 0.549882160 1.109855090 O1 O 1.203189620 0.814685470 -0.099201680 O2 O 0.694821830 0.611409240 0.408540690 O3 O 0.898462480 1.256293600 0.114508300 #END data_TH1_00791 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 13.0503 _cell_length_b 18.359 _cell_length_c 17.5058 _cell_angle_alpha 90.0 _cell_angle_beta 124.6148 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.579676740 0.128442390 0.278191510 C2 C 0.693579500 -0.059889140 0.069798010 C3 C 0.565636760 0.335810630 0.156682390 C4 C 0.529075510 0.013060080 0.177504590 C5 C 0.559668870 -0.031368300 0.127498270 C6 C 0.364263960 0.430031330 0.089507290 C7 C 0.665814530 0.221587670 0.229275440 C8 C 0.567028010 0.406439080 0.115697510 C9 C 0.660431300 -0.013450320 0.122319450 C10 C 0.465240150 0.316536930 0.161724720 C11 C 0.518263090 -0.137538470 0.033610730 C12 C 0.730459830 0.049551730 0.167802050 C13 C 0.703365240 0.131611180 0.373529770 C14 C 0.464911530 0.249424100 0.200745640 C15 C 0.766361080 0.162768550 0.269678810 C16 C 0.700733190 0.092979600 0.216636950 C17 C 0.841308900 0.123607070 0.539576630 C18 C 0.599317380 0.074363940 0.221294240 C19 C 0.720419000 0.118343680 0.457463620 C20 C 0.564416130 0.202899110 0.233921960 C21 C 1.071064270 0.147842200 0.622119410 C22 C 0.665977900 0.287115170 0.191170900 C23 C 0.922765010 0.155366940 0.449172490 C24 C 0.804840910 0.150258890 0.368959110 C25 C 0.943159340 0.142127750 0.535992380 C26 C 0.977774230 0.115299620 0.705934750 C27 C 0.457808550 0.451864470 0.082558630 C28 C 0.613896200 -0.123414980 0.025898600 C29 C 1.079635720 0.132857880 0.707339240 N1 N 0.366623320 0.364569090 0.127724600 N2 N 0.490904990 -0.093392860 0.082649790 N3 N 0.861660850 0.110616010 0.625116820 H1 H 0.501415810 0.114054660 0.281756270 H2 H 0.294885260 0.350667360 0.131404530 H3 H 0.451126880 -0.001250120 0.181070530 H4 H 0.418842010 -0.106107270 0.086443210 H5 H 0.807434170 0.061847860 0.162480110 H6 H 0.386977710 0.235069710 0.204310800 H7 H 0.844497340 0.177137420 0.266112930 H8 H 0.642443860 0.104018350 0.460990560 H9 H 0.741837900 0.303559240 0.186271080 H10 H 1.003097120 0.169512330 0.448764040 H11 H 0.788648490 0.097372610 0.627518400 H12 H 1.170268920 0.136132600 0.772428070 H13 H 0.633181850 -0.159396480 -0.013401780 H14 H 0.453204060 0.503986970 0.051954060 H15 H 0.458081990 -0.184459840 0.001500760 H16 H 0.282408640 0.463029540 0.065280580 H17 H 0.982317420 0.103986820 0.768522160 O1 O 0.653677700 0.424227420 0.110648510 O2 O 1.161064120 0.163941520 0.620449530 O3 O 0.781058020 -0.045178910 0.064438170 #END data_TH1_00792 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 3/4-y,1/4+x,1/4+z 3 -x,1/2-y,+z 4 1/4+y,1/4-x,1/4+z 5 1/2+x,1/2+y,1/2+z 6 1/4-y,3/4+x,3/4+z 7 1/2-x,-y,1/2+z 8 3/4+y,3/4-x,3/4+z 9 -x,-y,-z 10 1/4+y,3/4-x,3/4-z 11 +x,1/2+y,-z 12 3/4-y,3/4+x,3/4-z 13 1/2-x,1/2-y,1/2-z 14 3/4+y,1/4-x,1/4-z 15 1/2+x,+y,1/2-z 16 1/4-y,1/4+x,1/4-z _cell_length_a 29.4342 _cell_length_b 29.4342 _cell_length_c 11.1274 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.384227050 -0.074609180 0.254565210 C2 C 0.425255860 -0.255257300 0.432099870 C3 C 0.321169410 -0.109164070 -0.083244130 C4 C 0.379928500 -0.133839640 0.426309640 C5 C 0.390516270 -0.178052540 0.466240560 C6 C 0.237135560 -0.073281020 -0.149082680 C7 C 0.382157920 -0.114591170 0.061272310 C8 C 0.301448660 -0.122554000 -0.201069360 C9 C 0.413901400 -0.208549310 0.390971710 C10 C 0.298143220 -0.079054200 -0.006134310 C11 C 0.387809870 -0.234804880 0.621554320 C12 C 0.426616710 -0.194321110 0.275016550 C13 C 0.430853130 -0.056834030 0.216811370 C14 C 0.317166580 -0.066584920 0.105383380 C15 C 0.427472120 -0.130327940 0.113687870 C16 C 0.416310080 -0.151182950 0.235890440 C17 C 0.493475190 -0.004658640 0.207522470 C18 C 0.392815310 -0.120890480 0.312381930 C19 C 0.449878420 -0.016039980 0.250546100 C20 C 0.358681360 -0.084320780 0.137862980 C21 C 0.563250560 -0.022848370 0.085315120 C22 C 0.363539790 -0.126721800 -0.047539250 C23 C 0.496918310 -0.075926570 0.098367010 C24 C 0.454369840 -0.087090320 0.140265980 C25 C 0.517257620 -0.034483480 0.131248790 C26 C 0.555794970 0.048092360 0.199459610 C27 C 0.257487000 -0.102048760 -0.227358950 C28 C 0.410206500 -0.265768090 0.553746550 C29 C 0.580467480 0.020966890 0.125919950 N1 N 0.256451070 -0.061832130 -0.041514410 N2 N 0.378037440 -0.192154140 0.580295340 N3 N 0.513575040 0.036104030 0.239719440 H1 H 0.366097050 -0.051252910 0.313618640 H2 H 0.240034940 -0.040292440 0.013799850 H3 H 0.361868860 -0.110564820 0.485101010 H4 H 0.361304870 -0.170277680 0.633997890 H5 H 0.444576440 -0.218601680 0.219265830 H6 H 0.299119950 -0.043321490 0.164234380 H7 H 0.445571470 -0.153650290 0.054720660 H8 H 0.431809180 0.007218310 0.309362580 H9 H 0.380403310 -0.149817470 -0.108923630 H10 H 0.516105290 -0.098139330 0.039529530 H11 H 0.496496370 0.057393450 0.294303310 H12 H 0.613778030 0.031411960 0.095587330 H13 H 0.417434160 -0.299246960 0.588949930 H14 H 0.241332270 -0.110447960 -0.311783890 H15 H 0.376372480 -0.241991740 0.712102840 H16 H 0.204486300 -0.057719690 -0.167049280 H17 H 0.568019710 0.080750710 0.230560800 O1 O 0.320989730 -0.148768710 -0.269542030 O2 O 0.584527490 -0.048388510 0.018704380 O3 O 0.445611290 -0.282350500 0.367807580 #END data_TH1_00793 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,+y,1/2-z 4 1/2-x,1/2-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,-y,1/2+z 8 1/2+x,1/2+y,1/2-z _cell_length_a 17.3496 _cell_length_b 12.632 _cell_length_c 23.4391 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.307850970 0.264802460 0.726009340 C2 C 0.415144690 0.631164140 0.852220170 C3 C 0.521807540 0.164693490 0.649328590 C4 C 0.315437830 0.368157220 0.821272770 C5 C 0.342556350 0.458335250 0.850494310 C6 C 0.572367830 -0.044279980 0.657018260 C7 C 0.426081920 0.297348970 0.671405050 C8 C 0.596138470 0.135760010 0.621859870 C9 C 0.386242320 0.535733970 0.821853190 C10 C 0.477597370 0.088734980 0.678640580 C11 C 0.352099120 0.558673310 0.937403920 C12 C 0.402571050 0.521944340 0.763516140 C13 C 0.264282730 0.314597190 0.676133460 C14 C 0.407191100 0.117052230 0.704521680 C15 C 0.388487470 0.406699150 0.672090350 C16 C 0.376153760 0.433979100 0.734927480 C17 C 0.158349870 0.343948900 0.612119570 C18 C 0.332337810 0.356850320 0.764194110 C19 C 0.190289450 0.290449950 0.659326730 C20 C 0.382240050 0.220297680 0.700709050 C21 C 0.168252470 0.477833240 0.532713490 C22 C 0.494783730 0.269566070 0.646168640 C23 C 0.276791350 0.443842100 0.600753800 C24 C 0.308059840 0.391702920 0.646816860 C25 C 0.201324190 0.420901090 0.582554810 C26 C 0.051552930 0.372058050 0.548490200 C27 C 0.617618060 0.024841430 0.628215760 C28 C 0.394359920 0.635984540 0.912411780 C29 C 0.089741090 0.446831750 0.518221630 N1 N 0.504341460 -0.014407370 0.681680320 N2 N 0.326594000 0.472108680 0.907907380 N3 N 0.084099610 0.321531200 0.594108510 H1 H 0.274051540 0.205317720 0.748612730 H2 H 0.472614000 -0.068628840 0.702674670 H3 H 0.281771200 0.308885350 0.843771680 H4 H 0.295329440 0.416625460 0.928316560 H5 H 0.436342240 0.582939820 0.742698240 H6 H 0.373505080 0.057827710 0.727040960 H7 H 0.422241120 0.466090030 0.649522490 H8 H 0.156640050 0.231189400 0.681848400 H9 H 0.530156310 0.326156740 0.623296070 H10 H 0.308366760 0.503472250 0.577092970 H11 H 0.053454720 0.266440240 0.615325360 H12 H 0.062414150 0.485386630 0.482328770 H13 H 0.413697910 0.703512840 0.936903740 H14 H 0.671136620 -0.001224730 0.609175720 H15 H 0.336091640 0.560889900 0.982055780 H16 H 0.587368800 -0.126963540 0.662183840 H17 H -0.006788360 0.347994260 0.538364920 O1 O 0.635526260 0.200841520 0.596124060 O2 O 0.204801490 0.545157850 0.506366330 O3 O 0.453342630 0.699514620 0.828008130 #END data_TH1_00794 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 13.4572 _cell_length_b 11.733 _cell_length_c 22.0403 _cell_angle_alpha 90.0 _cell_angle_beta 126.8796 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.639584630 0.972376900 0.495254770 C2 C 0.590015330 0.662398820 0.273568120 C3 C 0.796970970 1.263376230 0.461262100 C4 C 0.502574510 0.835242270 0.381796290 C5 C 0.494179080 0.760484630 0.328799400 C6 C 0.696456610 1.480825060 0.438071890 C7 C 0.791834410 1.062681220 0.483650270 C8 C 0.856021620 1.359790830 0.449946660 C9 C 0.597753970 0.741052400 0.329172610 C10 C 0.692620900 1.280781880 0.460373740 C11 C 0.372675770 0.632038360 0.223375810 C12 C 0.710123860 0.797344730 0.383256650 C13 C 0.750158870 0.923075520 0.570396200 C14 C 0.637385730 1.188732320 0.471177360 C15 C 0.832382080 0.937933600 0.497137310 C16 C 0.718487790 0.870340920 0.435022760 C17 C 0.863356610 0.852483750 0.697911810 C18 C 0.613776550 0.889096290 0.434035480 C19 C 0.753385980 0.897738470 0.632563760 C20 C 0.687079530 1.081328580 0.482632610 C21 C 1.084840670 0.785728700 0.768304850 C22 C 0.845625820 1.152625240 0.473098990 C23 C 0.962197870 0.860158440 0.635288630 C24 C 0.854947870 0.904338470 0.571460910 C25 C 0.968360930 0.833412470 0.699714220 C26 C 0.974998950 0.782122460 0.825595640 C27 C 0.796857130 1.469930270 0.438277980 C28 C 0.468675300 0.609615430 0.220662250 C29 C 1.079168780 0.761744440 0.831050010 N1 N 0.644944230 1.389867990 0.448709650 N2 N 0.383710810 0.704987420 0.275496420 N3 N 0.869699850 0.826091960 0.761401310 H1 H 0.558762930 0.986819240 0.494463180 H2 H 0.570274990 1.402126880 0.448096940 H3 H 0.422091440 0.849654740 0.381026040 H4 H 0.309716500 0.719023120 0.275330170 H5 H 0.788134930 0.780578320 0.382048440 H6 H 0.556879920 1.203077480 0.470393180 H7 H 0.913078400 0.923519810 0.497923460 H8 H 0.672867750 0.912141530 0.631758440 H9 H 0.926012810 1.142057180 0.473470500 H10 H 1.044611660 0.844491070 0.638482000 H11 H 0.794455770 0.839808480 0.759986660 H12 H 1.161026110 0.726908280 0.882627460 H13 H 0.457012120 0.551478100 0.178735610 H14 H 0.835467680 1.543543750 0.429693520 H15 H 0.281877340 0.593632750 0.184558800 H16 H 0.651258800 1.561932730 0.429496030 H17 H 0.969036620 0.764850180 0.871600610 O1 O 0.947028290 1.346353220 0.450506950 O2 O 1.177392240 0.768516540 0.771000380 O3 O 0.679260530 0.644360700 0.272958010 #END data_TH1_00795 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,1/2+z 3 1/2-x,+y,1/2+z 4 1/2+x,-y,+z _cell_length_a 28.519 _cell_length_b 18.0033 _cell_length_c 6.924 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.026246530 0.744810610 0.064085220 C2 C -0.144399050 0.828567200 0.464218450 C3 C 0.055753880 0.537029080 0.349584870 C4 C -0.060356730 0.787708490 0.048873620 C5 C -0.101172460 0.807723350 0.151334890 C6 C 0.074009820 0.407922660 0.140460740 C7 C 0.037197600 0.667925940 0.352982360 C8 C 0.065659820 0.467366530 0.457519550 C9 C -0.101566300 0.807560970 0.354604390 C10 C 0.055535810 0.538240090 0.146335510 C11 C -0.181666170 0.847525000 0.148612090 C12 C -0.060594130 0.787105060 0.454592690 C13 C 0.062582240 0.797581150 0.150412470 C14 C 0.046104840 0.604617590 0.045477080 C15 C 0.026432030 0.744049910 0.439785330 C16 C -0.020726420 0.767551280 0.354831400 C17 C 0.124537840 0.887911600 0.150551300 C18 C -0.020800370 0.767952320 0.150704530 C19 C 0.092985300 0.842190440 0.048342470 C20 C 0.037089370 0.668381730 0.148857540 C21 C 0.158132910 0.936035020 0.463165300 C22 C 0.046411560 0.603089990 0.451178290 C23 C 0.093521470 0.841860580 0.454054010 C24 C 0.062703380 0.797197470 0.354540050 C25 C 0.125018680 0.888056920 0.353816380 C26 C 0.186585620 0.978364640 0.147332260 C27 C 0.074759560 0.402959890 0.335623260 C28 C -0.184391080 0.848531510 0.343885480 C29 C 0.188856780 0.981140070 0.342587630 N1 N 0.064740510 0.473141380 0.046752200 N2 N -0.141549250 0.827862400 0.053330220 N3 N 0.155578330 0.933426200 0.052296810 H1 H 0.026167970 0.745126240 -0.093406750 H2 H 0.064567080 0.474135700 -0.098675030 H3 H -0.060420350 0.788013210 -0.108000180 H4 H -0.141189170 0.827935390 -0.092114020 H5 H -0.062036860 0.787535660 0.611032160 H6 H 0.046022720 0.604958320 -0.111396220 H7 H 0.026509090 0.743729090 0.597039080 H8 H 0.092900140 0.842487950 -0.108531270 H9 H 0.046842740 0.600314750 0.607558230 H10 H 0.094770590 0.843246190 0.610484250 H11 H 0.155173770 0.933232890 -0.093144800 H12 H 0.213782090 1.017269410 0.413543480 H13 H -0.216642390 0.864344950 0.415038850 H14 H 0.082204380 0.350543300 0.405510770 H15 H -0.210999710 0.862185070 0.056838700 H16 H 0.080682940 0.360688600 0.047540000 H17 H 0.209119030 1.011456850 0.055379400 O1 O 0.065999000 0.465169440 0.634701360 O2 O 0.159104150 0.936935040 0.640383890 O3 O -0.145449500 0.828750320 0.641444340 #END data_TH1_00796 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,-y,1/2-z 3 -x,1/2+y,1/2-z 4 1/2-x,1/2-y,+z 5 -x,-y,-z 6 1/2-x,+y,1/2+z 7 +x,1/2-y,1/2+z 8 1/2+x,1/2+y,-z _cell_length_a 10.705 _cell_length_b 35.424 _cell_length_c 13.7265 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.623594890 0.132226020 0.299634820 C2 C 0.371229560 -0.000661260 0.150762550 C3 C 0.476263590 0.216312890 0.103488380 C4 C 0.488441440 0.072900140 0.332039060 C5 C 0.428292080 0.040866860 0.293088400 C6 C 0.371295510 0.283158010 0.172623710 C7 C 0.575432540 0.156417330 0.136494880 C8 C 0.427314240 0.244048520 0.031688140 C9 C 0.434277320 0.033035010 0.192669970 C10 C 0.470111240 0.223433250 0.204252490 C11 C 0.302991320 -0.014679110 0.317548720 C12 C 0.501232860 0.057650450 0.131447800 C13 C 0.757413960 0.126799900 0.263602420 C14 C 0.516836730 0.196934250 0.271683980 C15 C 0.636068820 0.118385460 0.113768440 C16 C 0.559992140 0.088929030 0.169334650 C17 C 0.980912550 0.122980810 0.274916840 C18 C 0.553257590 0.096467110 0.270312840 C19 C 0.863882510 0.128684740 0.319694130 C20 C 0.568684470 0.163917050 0.237491020 C21 C 1.111923540 0.109405670 0.126404500 C22 C 0.529785440 0.182314050 0.070787290 C23 C 0.878566360 0.113717140 0.119042670 C24 C 0.764264750 0.119278730 0.162620150 C25 C 0.989036060 0.115468390 0.174427950 C26 C 1.204616000 0.119287750 0.287904610 C27 C 0.374331020 0.278056830 0.074861560 C28 C 0.305093370 -0.023826000 0.221754890 C29 C 1.218943860 0.111960780 0.191707440 N1 N 0.417383980 0.256916050 0.236215460 N2 N 0.362307090 0.016596590 0.353153990 N3 N 1.089786050 0.124691200 0.329234400 H1 H 0.618360810 0.138028780 0.377548610 H2 H 0.413080120 0.261952740 0.308347090 H3 H 0.483248100 0.078691180 0.409642240 H4 H 0.358141530 0.022256310 0.424982220 H5 H 0.504058170 0.050838120 0.054489510 H6 H 0.511642870 0.202702120 0.349298700 H7 H 0.641286160 0.112592970 0.035971380 H8 H 0.858636880 0.134467780 0.397299140 H9 H 0.533128290 0.177678410 -0.007229410 H10 H 0.887980930 0.107884620 0.041867300 H11 H 1.083754010 0.130070670 0.401125520 H12 H 1.311069390 0.107821060 0.161173190 H13 H 0.257226980 -0.048765620 0.195823650 H14 H 0.337093010 0.299350610 0.026434900 H15 H 0.254378410 -0.031543520 0.371359470 H16 H 0.332317320 0.308232070 0.206028030 H17 H 1.282997750 0.121290570 0.337540640 O1 O 0.431787390 0.238356170 -0.056452890 O2 O 1.120964310 0.102834070 0.038886130 O3 O 0.375321900 -0.007968890 0.063407130 #END data_TH1_00797 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,1/2+y,1/2-z 4 1/2-x,-y,1/2+z _cell_length_a 14.5638 _cell_length_b 10.5329 _cell_length_c 16.9835 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.047447920 0.564922720 0.249996430 C2 C 0.081763040 0.918097180 -0.010318920 C3 C 0.069912930 0.825623020 0.444942280 C4 C -0.015147240 0.652776010 0.118068360 C5 C -0.004466620 0.740083720 0.055804280 C6 C -0.058244160 0.826535700 0.566847650 C7 C 0.123135210 0.737763770 0.321759010 C8 C 0.081945930 0.918102000 0.510289000 C9 C 0.069785590 0.825605590 0.055028550 C10 C -0.004341460 0.740104590 0.444204240 C11 C -0.058487620 0.826563010 -0.066787720 C12 C 0.133414870 0.822884760 0.117361990 C13 C 0.140413810 0.497754610 0.249987560 C14 C -0.015069820 0.652803010 0.381943540 C15 C 0.185284180 0.722005330 0.249960850 C16 C 0.123097960 0.737741850 0.178182130 C17 C 0.245072340 0.321581490 0.250026640 C18 C 0.048226440 0.652364960 0.178241560 C19 C 0.154385970 0.368452720 0.250015150 C20 C 0.048261800 0.652391060 0.321736750 C21 C 0.416225980 0.357166000 0.250018120 C22 C 0.133498610 0.822901230 0.382576780 C23 C 0.303800850 0.537126310 0.249975390 C24 C 0.215338170 0.583043800 0.249968290 C25 C 0.320289440 0.405483730 0.250005980 C26 C 0.348646250 0.143756440 0.250082530 C27 C 0.011548550 0.911240670 0.571134020 C28 C 0.011299200 0.911272850 -0.071108640 C29 C 0.423953150 0.219207940 0.250065400 N1 N -0.066807490 0.743010230 0.505658440 N2 N -0.066986590 0.743003970 -0.005609250 N3 N 0.261510210 0.192079370 0.250064860 H1 H -0.010334940 0.499078460 0.250012980 H2 H -0.119885930 0.681732550 0.505010870 H3 H -0.072694940 0.587176460 0.118109030 H4 H -0.120066670 0.681729860 -0.004931480 H5 H 0.189805710 0.889951340 0.115035440 H6 H -0.072615330 0.587199630 0.381935080 H7 H 0.242975370 0.787757220 0.249947170 H8 H 0.096814680 0.302892750 0.250036930 H9 H 0.189899810 0.889953260 0.384881730 H10 H 0.363167080 0.599203020 0.249966210 H11 H 0.207587600 0.132218170 0.250080490 H12 H 0.492001920 0.178090360 0.250087520 H13 H 0.016133320 0.976171710 -0.120284530 H14 H 0.016432160 0.976115030 0.620318570 H15 H -0.111453310 0.820078330 -0.111381110 H16 H -0.111167560 0.820034160 0.611477170 H17 H 0.353026240 0.041097770 0.250116180 O1 O 0.146211990 0.993450320 0.511991970 O2 O 0.482720160 0.428775110 0.250025000 O3 O 0.146022910 0.993453730 -0.012052750 #END data_TH1_00798 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 17.1866 _cell_length_b 20.461 _cell_length_c 16.1997 _cell_angle_alpha 90.0 _cell_angle_beta 100.7933 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.160428420 1.093665910 0.726928420 C2 C 0.410122880 1.127755320 0.534472340 C3 C -0.043067620 1.093173020 0.525454720 C4 C 0.294464760 1.055781020 0.692257000 C5 C 0.353956480 1.065639890 0.644270390 C6 C -0.156999620 0.994796180 0.511288420 C7 C 0.079203060 1.139977190 0.599737740 C8 C -0.111701070 1.096113640 0.454406630 C9 C 0.347756610 1.116878380 0.585429270 C10 C -0.035350430 1.042025290 0.584526440 C11 C 0.478116310 1.033292070 0.608716080 C12 C 0.281238110 1.158263610 0.575054320 C13 C 0.156144830 1.160789470 0.767126030 C14 C 0.029973580 1.039731870 0.651659470 C15 C 0.147554470 1.188724650 0.618579470 C16 C 0.223114980 1.148713260 0.621831750 C17 C 0.153837600 1.238101120 0.878171280 C18 C 0.230069090 1.097076580 0.680713160 C19 C 0.158511950 1.172949010 0.851165970 C20 C 0.086239070 1.088344070 0.658629040 C21 C 0.141882660 1.358908240 0.847974550 C22 C 0.015404080 1.142137380 0.534257420 C23 C 0.144598660 1.276020900 0.734765430 C24 C 0.149149290 1.212462690 0.708293710 C25 C 0.146859910 1.290006260 0.820234900 C26 C 0.151625710 1.314671010 0.990338700 C27 C -0.167964400 1.042576130 0.452383570 C28 C 0.475779000 1.081593060 0.551131840 C29 C 0.144854180 1.366786590 0.937927880 N1 N -0.092985740 0.993907680 0.575698330 N2 N 0.419476190 1.024982040 0.654328570 N3 N 0.156039880 1.252012810 0.962241000 H1 H 0.165823540 1.053815780 0.772345000 H2 H -0.087345310 0.957356200 0.618038880 H3 H 0.299814260 1.016091980 0.737500250 H4 H 0.423788230 0.988348470 0.696463050 H5 H 0.278217100 1.197245910 0.529249360 H6 H 0.035372290 1.000047430 0.696912690 H7 H 0.142164750 1.228511180 0.573226600 H8 H 0.163880900 1.133243700 0.896387180 H9 H 0.007740550 1.180844620 0.487749370 H10 H 0.139189960 1.317059430 0.691749050 H11 H 0.161033990 1.214797340 1.003586800 H12 H 0.141484790 1.415777690 0.962081050 H13 H 0.523101370 1.086895070 0.516031980 H14 H -0.219232520 1.041911030 0.402172610 H15 H 0.526399630 0.998549610 0.621955970 H16 H -0.198147850 0.954638970 0.510817620 H17 H 0.153926960 1.319561640 1.057331190 O1 O -0.119480860 1.140293100 0.402244780 O2 O 0.135754310 1.404836960 0.798430270 O3 O 0.405788050 1.172139960 0.482833850 #END data_TH1_00799 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,+y,1/2-z 4 1/2-x,1/2-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,-y,1/2+z 8 1/2+x,1/2+y,1/2-z _cell_length_a 24.1658 _cell_length_b 20.9598 _cell_length_c 13.4332 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.805392810 0.835054740 0.957958250 C2 C 0.886664430 0.610638050 1.163874830 C3 C 0.902268400 0.980152950 1.104580820 C4 C 0.846240020 0.720931400 0.949952010 C5 C 0.865694830 0.667265070 1.002686130 C6 C 0.962212970 1.070200050 0.996456490 C7 C 0.841361310 0.888792440 1.106669630 C8 C 0.934747620 1.028814320 1.160035240 C9 C 0.866247820 0.666957540 1.107457760 C10 C 0.901577370 0.979244270 0.999820690 C11 C 0.903709580 0.561232010 1.001128600 C12 C 0.847089220 0.721044750 1.159073670 C13 C 0.747810180 0.844037190 1.002741270 C14 C 0.870625430 0.932885950 0.948005220 C15 C 0.805988590 0.835694480 1.151607880 C16 C 0.828088720 0.773466690 1.107729400 C17 C 0.649307560 0.859148740 1.003302230 C18 C 0.827751740 0.773153910 1.002514970 C19 C 0.699229510 0.851290250 0.950371200 C20 C 0.841018900 0.888413720 1.001456310 C21 C 0.596636050 0.867837420 1.164699110 C22 C 0.871592630 0.934076230 1.157116700 C23 C 0.699337830 0.852061920 1.159492480 C24 C 0.748101550 0.844389780 1.107956270 C25 C 0.649023760 0.859586500 1.108075510 C26 C 0.550662490 0.874289040 1.002133090 C27 C 0.964643450 1.073726520 1.097038660 C28 C 0.905347840 0.557844270 1.101774300 C29 C 0.547514500 0.875151940 1.102792060 N1 N 0.931807920 1.024648310 0.948323370 N2 N 0.884586690 0.613974640 0.952093730 N3 N 0.599730290 0.866570780 0.952903790 H1 H 0.805145520 0.834787520 0.876781100 H2 H 0.931253450 1.023909660 0.873366640 H3 H 0.845988180 0.720685840 0.869093510 H4 H 0.884156610 0.614300260 0.877127230 H5 H 0.848057600 0.719311230 1.239705400 H6 H 0.870366950 0.932601250 0.867147030 H7 H 0.806239800 0.835962960 1.232662210 H8 H 0.698998080 0.851026140 0.869512640 H9 H 0.872980580 0.936064190 1.237714360 H10 H 0.697726300 0.852617560 1.240131610 H11 H 0.600030200 0.866243400 0.877935220 H12 H 0.508063730 0.881352910 1.139561860 H13 H 0.920713540 0.515439030 1.138387540 H14 H 0.989079550 1.110331070 1.132926430 H15 H 0.917401280 0.522499220 0.953769130 H16 H 0.984135210 1.103136740 0.948439410 H17 H 0.514626570 0.879647100 0.954915520 O1 O 0.935890750 1.030389800 1.251356480 O2 O 0.595528990 0.868371040 1.256050950 O3 O 0.887494800 0.609452210 1.255221320 #END data_TH1_00800 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,1/2+z 3 1/2-x,1/2+y,1/2+z 4 1/2+x,1/2-y,+z _cell_length_a 10.8256 _cell_length_b 24.5487 _cell_length_c 10.3176 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.140371830 0.086124160 0.584285820 C2 C 0.204626520 0.125104500 1.134562360 C3 C -0.257067100 0.075721320 0.566838820 C4 C 0.236379030 0.143695070 0.768947970 C5 C 0.249776370 0.151850920 0.903490950 C6 C -0.392749160 0.136440230 0.388360560 C7 C -0.059443730 0.050426320 0.657318550 C8 C -0.393835810 0.070102050 0.566266180 C9 C 0.191165120 0.116909150 0.992462620 C10 C -0.196717950 0.110824280 0.479521480 C11 C 0.335622240 0.203398970 1.080053990 C12 C 0.118801380 0.073606730 0.945317670 C13 C 0.181147930 0.026877390 0.569437770 C14 C -0.066973060 0.115827480 0.480913690 C15 C 0.031063140 0.020964860 0.746710360 C16 C 0.105617490 0.065585890 0.814037160 C17 C 0.293516380 -0.048712030 0.480419430 C18 C 0.164980650 0.100971140 0.725729140 C19 C 0.266100490 0.007436130 0.481525640 C20 C 0.000010640 0.085821650 0.569102010 C21 C 0.263235490 -0.143716680 0.567489940 C22 C -0.186083930 0.045593320 0.655815600 C23 C 0.148672290 -0.063338360 0.656442820 C24 C 0.121794560 -0.008550150 0.657657920 C25 C 0.235070530 -0.084429860 0.567749780 C26 C 0.407001050 -0.123827200 0.389806150 C27 C -0.456463110 0.103449830 0.469616590 C28 C 0.281799610 0.171320030 1.170708270 C29 C 0.354137930 -0.160343680 0.471093140 N1 N -0.266819340 0.140422570 0.392073980 N2 N 0.320907000 0.194437800 0.950173460 N3 N 0.378491890 -0.069586100 0.393237740 H1 H 0.186189060 0.113440280 0.516198420 H2 H -0.223445110 0.165514420 0.329682900 H3 H 0.281997370 0.170895410 0.701094530 H4 H 0.362755420 0.219391160 0.886337450 H5 H 0.074885860 0.047440490 1.016305070 H6 H -0.021295780 0.143031420 0.413111930 H7 H -0.014692670 -0.006307140 0.814695310 H8 H 0.311715310 0.034655490 0.413712780 H9 H -0.235314240 0.018931450 0.721739900 H10 H 0.105276430 -0.091896180 0.722384120 H11 H 0.420200040 -0.043954900 0.330837070 H12 H 0.378628370 -0.203002730 0.465975770 H13 H 0.295206170 0.179468280 1.272761280 H14 H -0.556110100 0.101195440 0.464286360 H15 H 0.393262350 0.237902100 1.105048800 H16 H -0.437663550 0.161509070 0.315950790 H17 H 0.474700050 -0.135414020 0.317583900 O1 O -0.448172520 0.039726580 0.641634240 O2 O 0.213234150 -0.175521450 0.642823630 O3 O 0.154235320 0.095095730 1.213686190 #END data_TH1_00801 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,-y,1/2-z 3 -x,1/2+y,1/2-z 4 1/2-x,1/2-y,+z 5 -x,-y,-z 6 1/2-x,+y,1/2+z 7 +x,1/2-y,1/2+z 8 1/2+x,1/2+y,-z _cell_length_a 25.8723 _cell_length_b 11.2766 _cell_length_c 22.2815 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.809570300 0.075907050 0.885004070 C2 C 0.871408630 -0.394819210 0.808611680 C3 C 0.954004630 0.200454360 0.958373080 C4 C 0.813620140 -0.083850160 0.801627980 C5 C 0.829260460 -0.198884140 0.784736280 C6 C 0.995775010 0.418478670 0.924854320 C7 C 0.885762000 0.055308580 0.949653720 C8 C 1.003941360 0.237781940 0.985481630 C9 C 0.854737210 -0.273337620 0.825910770 C10 C 0.928143930 0.273068000 0.916683280 C11 C 0.834482510 -0.351465710 0.709571760 C12 C 0.864437590 -0.231402830 0.884318900 C13 C 0.777132680 0.050738570 0.940858480 C14 C 0.880805990 0.236788810 0.891266750 C15 C 0.856600660 -0.059953590 0.961952350 C16 C 0.849202490 -0.119153890 0.900883470 C17 C 0.703358180 0.061060910 1.006049150 C18 C 0.823647340 -0.045287240 0.859100580 C19 C 0.728083050 0.092746120 0.951983010 C20 C 0.860187750 0.129075390 0.907841890 C21 C 0.702661930 -0.046387960 1.105248080 C22 C 0.931960090 0.090864780 0.974416450 C23 C 0.778469140 -0.053912790 1.035431340 C24 C 0.802661280 -0.023074560 0.982687870 C25 C 0.728348630 -0.012381980 1.048080780 C26 C 0.629063670 0.072632000 1.070649400 C27 C 1.022599530 0.352934270 0.965160260 C28 C 0.859117910 -0.427469330 0.746951700 C29 C 0.650915620 0.002387840 1.112927550 N1 N 0.949933790 0.380866010 0.900980550 N2 N 0.819778210 -0.240385340 0.727284150 N3 N 0.654037040 0.101807200 1.018622680 H1 H 0.789857520 0.132861010 0.852746700 H2 H 0.931362840 0.432682400 0.871142520 H3 H 0.793985120 -0.027089640 0.769510630 H4 H 0.801546160 -0.186958740 0.697895070 H5 H 0.884128200 -0.290870610 0.914950640 H6 H 0.861156860 0.293489890 0.859134070 H7 H 0.876287370 -0.116818360 0.994159240 H8 H 0.708459800 0.149481420 0.919844550 H9 H 0.952823630 0.037025640 1.006627110 H10 H 0.796659000 -0.110279290 1.068702440 H11 H 0.636228410 0.154348420 0.988484220 H12 H 0.630162140 -0.019089080 1.153637690 H13 H 0.870259270 -0.514792400 0.731598800 H14 H 1.058770160 0.385132520 0.983233400 H15 H 0.825021910 -0.374150320 0.663628270 H16 H 1.009020700 0.504211390 0.909229980 H17 H 0.590668450 0.109676320 1.075562830 O1 O 1.027088560 0.175717470 1.021894440 O2 O 0.723810720 -0.110299350 1.142472340 O3 O 0.893684390 -0.461060240 0.843853770 #END data_TH1_00802 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 12.441 _cell_length_b 10.4338 _cell_length_c 22.6054 _cell_angle_alpha 90.0 _cell_angle_beta 61.7355 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.049124810 0.334391510 0.761883490 C2 C 0.334235250 -0.021206910 0.546936080 C3 C 0.333703790 0.491756810 0.797771300 C4 C 0.110899770 0.247215070 0.642775170 C5 C 0.181666520 0.159282280 0.591672740 C6 C 0.364516040 0.755586710 0.802150220 C7 C 0.223659220 0.313892310 0.783652470 C8 C 0.433715060 0.539273240 0.810384630 C9 C 0.259183880 0.071972020 0.600467400 C10 C 0.255900570 0.577438680 0.788208900 C11 C 0.243471190 0.073440440 0.481486700 C12 C 0.265201770 0.073550140 0.661078520 C13 C -0.019721180 0.245716350 0.821992490 C14 C 0.161346280 0.531312910 0.776292970 C15 C 0.191695200 0.174016040 0.779386670 C16 C 0.196203660 0.159307850 0.711008410 C17 C -0.193064590 0.157254260 0.917740070 C18 C 0.118719730 0.246471390 0.701535310 C19 C -0.143687080 0.245831610 0.864297730 C20 C 0.146163760 0.400969370 0.774136040 C21 C -0.168025250 -0.023907340 0.983980770 C22 C 0.315893920 0.359085330 0.795279780 C23 C 0.009330130 0.072163420 0.883718240 C24 C 0.057684080 0.158551230 0.831533880 C25 C -0.116996770 0.069940690 0.927797970 C26 C -0.367923120 0.070118720 1.013474290 C27 C 0.442453390 0.678435710 0.811748920 C28 C 0.319768680 -0.012974660 0.486727100 C29 C -0.299914250 -0.016333240 1.025931560 N1 N 0.273653500 0.707949180 0.790686410 N2 N 0.175956950 0.157524250 0.531965050 N3 N -0.317347190 0.154851430 0.961203940 H1 H -0.010635740 0.401624070 0.754544810 H2 H 0.217874750 0.769083560 0.783831490 H3 H 0.051364890 0.314202700 0.635485070 H4 H 0.120434970 0.220087250 0.525778870 H5 H 0.325758180 0.005133060 0.666288080 H6 H 0.101798250 0.598245810 0.768980050 H7 H 0.251373000 0.106891840 0.786711800 H8 H -0.203186630 0.312818860 0.856976550 H9 H 0.377320940 0.295647070 0.802841010 H10 H 0.065418840 0.003723800 0.892816420 H11 H -0.371605270 0.217414400 0.953913610 H12 H -0.342631430 -0.082115900 1.067699150 H13 H 0.371980320 -0.078239680 0.445895480 H14 H 0.513435120 0.719051730 0.820705380 H15 H 0.231515820 0.080966060 0.437164060 H16 H 0.369592310 0.859159270 0.802987770 H17 H -0.465994850 0.077171200 1.044080600 O1 O 0.502526920 0.466112940 0.818827110 O2 O -0.103217170 -0.100779710 0.993600030 O3 O 0.402398540 -0.098062970 0.553634870 #END data_TH1_00803 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,-z _cell_length_a 22.3119 _cell_length_b 10.3071 _cell_length_c 12.2064 _cell_angle_alpha 90.0 _cell_angle_beta 112.7846 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.219821100 0.559420480 0.693045000 C2 C 0.206205650 1.108943140 0.782871500 C3 C 0.408205800 0.544336760 0.671661350 C4 C 0.199449350 0.742369810 0.819955870 C5 C 0.196614740 0.876773640 0.838928120 C6 C 0.502027840 0.364970240 0.802968080 C7 C 0.300543970 0.634444950 0.616586920 C8 C 0.472097350 0.544631110 0.659904090 C9 C 0.209056620 0.966976700 0.763744040 C10 C 0.394992460 0.455776440 0.747205750 C11 C 0.178426360 1.051814280 0.952665270 C12 C 0.224412580 0.921207570 0.669127860 C13 C 0.172879010 0.545751990 0.563529050 C14 C 0.334231740 0.456354760 0.757652660 C15 C 0.243029340 0.724138040 0.552810030 C16 C 0.227203830 0.790064920 0.650479120 C17 C 0.083693820 0.457848670 0.397422940 C18 C 0.214599380 0.700511540 0.726633860 C19 C 0.122730290 0.457764550 0.520004990 C20 C 0.287899760 0.544982410 0.692764130 C21 C 0.054862340 0.547428550 0.191107320 C22 C 0.359873910 0.633735050 0.606498790 C23 C 0.147307290 0.635163960 0.367666500 C24 C 0.185459390 0.635218360 0.487281250 C25 C 0.095700610 0.546426460 0.320530440 C26 C -0.005815950 0.368331630 0.232332500 C27 C 0.517846470 0.447431200 0.731988500 C28 C 0.189851450 1.143607600 0.883723310 C29 C 0.003114760 0.450849450 0.153622100 N1 N 0.442652570 0.367916770 0.811223610 N2 N 0.181530560 0.922103570 0.931983940 N3 N 0.032877440 0.370626400 0.350780240 H1 H 0.210095230 0.490371860 0.751834430 H2 H 0.433092780 0.304635960 0.865222700 H3 H 0.189767020 0.673559190 0.878495660 H4 H 0.172649470 0.857387940 0.985673310 H5 H 0.233739600 0.993121330 0.612866060 H6 H 0.324522400 0.387595480 0.816200540 H7 H 0.252745600 0.793082750 0.494115620 H8 H 0.113058360 0.388994110 0.578586640 H9 H 0.371558990 0.700621240 0.549129200 H10 H 0.155288740 0.702081080 0.306140050 H11 H 0.024374310 0.307332070 0.405961780 H12 H -0.028320780 0.446612770 0.060436610 H13 H 0.187023140 1.245490920 0.902381440 H14 H 0.565241270 0.442684170 0.727390180 H15 H 0.166205510 1.075701070 1.027939860 H16 H 0.535367020 0.292135380 0.857151040 H17 H -0.043989890 0.295954220 0.206147990 O1 O 0.484559100 0.621085920 0.594539660 O2 O 0.064562710 0.623859780 0.122608970 O3 O 0.216916340 1.189127350 0.718326750 #END data_TH1_00804 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,1/2+y,1/2-z 4 1/2-x,-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,1/2-y,1/2+z 8 1/2+x,+y,1/2-z _cell_length_a 28.3363 _cell_length_b 48.3946 _cell_length_c 6.9179 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.922941130 0.580421060 0.030480380 C2 C 0.758172520 0.539826090 -0.377744650 C3 C 0.943513560 0.657800090 -0.267393110 C4 C 0.838175360 0.560469700 0.041684550 C5 C 0.798800440 0.550742220 -0.062715660 C6 C 0.954154680 0.707285350 -0.065837230 C7 C 0.931564150 0.608386870 -0.263052840 C8 C 0.950489140 0.683698910 -0.379479280 C9 C 0.799482010 0.550042740 -0.266095310 C10 C 0.942271590 0.658081780 -0.064009300 C11 C 0.720071960 0.532182680 -0.063726280 C12 C 0.840071900 0.559203130 -0.364229460 C13 C 0.962524710 0.562267690 -0.049191800 C14 C 0.935643430 0.633397390 0.040804840 C15 C 0.925093660 0.579342270 -0.345381550 C16 C 0.878533800 0.568704920 -0.262574640 C17 C 1.029251270 0.531720150 -0.037910050 C18 C 0.877390580 0.569296890 -0.058358530 C19 C 0.994738210 0.547545090 0.058535970 C20 C 0.930389350 0.608956890 -0.058837690 C21 C 1.067057800 0.514334570 -0.344494350 C22 C 0.938038720 0.632499240 -0.365112330 C23 C 0.997424470 0.546213810 -0.347288270 C24 C 0.963716150 0.561671530 -0.253403540 C25 C 1.030825730 0.530948100 -0.241192390 C26 C 1.096058580 0.501143810 -0.023253160 C27 C 0.955696310 0.708449060 -0.261353380 C28 C 0.718432160 0.530968560 -0.259214180 C29 C 1.099519460 0.499510890 -0.218191750 N1 N 0.947667990 0.683012090 0.031755960 N2 N 0.758802200 0.541720280 0.033460230 N3 N 1.062170410 0.516678290 0.066116740 H1 H 0.922037840 0.580874460 0.188039880 H2 H 0.946768380 0.683165430 0.177287000 H3 H 0.837289810 0.560925600 0.198626130 H4 H 0.758390840 0.542240490 0.178986600 H5 H 0.839481630 0.558404850 -0.520807120 H6 H 0.934741140 0.633839050 0.197746960 H7 H 0.925993910 0.578891590 -0.502703250 H8 H 0.993830690 0.548002640 0.215475210 H9 H 0.939164880 0.632978350 -0.521704560 H10 H 0.999582520 0.545189150 -0.503570310 H11 H 1.060978620 0.517260970 0.211559470 H12 H 1.126731810 0.487041250 -0.284591180 H13 H 0.687266890 0.523318580 -0.331896560 H14 H 0.960875740 0.727977130 -0.334361630 H15 H 0.690905120 0.525692470 0.026727340 H16 H 0.957954260 0.725449250 0.024319530 H17 H 1.119848300 0.490280460 0.072900430 O1 O 0.951663400 0.683883510 -0.556846830 O2 O 1.069023430 0.513400960 -0.521628460 O3 O 0.758074070 0.539062360 -0.555101130 #END data_TH1_00805 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 +x,-y,1/2+z 3 1/2+x,1/2+y,+z 4 1/2+x,1/2-y,1/2+z _cell_length_a 11.7728 _cell_length_b 21.003 _cell_length_c 11.5154 _cell_angle_alpha 90.0 _cell_angle_beta 89.7838 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.417955120 1.394118010 0.723223830 C2 C 0.302417030 1.309858470 1.188499840 C3 C 0.548124750 1.581337080 0.800335030 C4 C 0.431703590 1.308378490 0.884202060 C5 C 0.401835850 1.289558440 0.997815790 C6 C 0.758054370 1.621879570 0.715460130 C7 C 0.404941310 1.499322510 0.814723200 C8 C 0.587680790 1.646508210 0.830363370 C9 C 0.334460720 1.329200400 1.068553320 C10 C 0.614672900 1.540716470 0.730641620 C11 C 0.410887370 1.212141590 1.151376970 C12 C 0.297179070 1.388030880 1.024340120 C13 C 0.301827400 1.407989640 0.670159000 C14 C 0.576313880 1.479013230 0.702696780 C15 C 0.293344770 1.468264910 0.852215420 C16 C 0.326250740 1.406478560 0.913476080 C17 C 0.152480430 1.402640620 0.529032820 C18 C 0.393950610 1.366217880 0.843340150 C19 C 0.262292470 1.385201840 0.565722060 C20 C 0.472599270 1.459009310 0.744646810 C21 C -0.031791550 1.461435090 0.560165560 C22 C 0.442514930 1.559531430 0.841904850 C23 C 0.126916480 1.465241500 0.704252080 C24 C 0.234074390 1.448273830 0.740197080 C25 C 0.084143080 1.442722160 0.597953770 C26 C 0.004045960 1.396631990 0.386543790 C27 C 0.698276600 1.663285350 0.781993470 C28 C 0.346397380 1.247981660 1.223835400 C29 C -0.065956110 1.434978190 0.448626660 N1 N 0.718568530 1.562307380 0.689862750 N2 N 0.438421830 1.231697300 1.041572650 N3 N 0.110164560 1.380557930 0.424460240 H1 H 0.470195660 1.363037110 0.669153270 H2 H 0.766045260 1.533162610 0.640007800 H3 H 0.483740490 1.277434880 0.830316100 H4 H 0.486627770 1.203409670 0.990808840 H5 H 0.245450780 1.417455700 1.080969700 H6 H 0.628320710 1.448037690 0.648841550 H7 H 0.241190890 1.499300850 0.906207990 H8 H 0.314352670 1.354247190 0.511880780 H9 H 0.393311980 1.591950760 0.895336630 H10 H 0.072215850 1.496015690 0.755291150 H11 H 0.159208900 1.351884350 0.375283520 H12 H -0.149451240 1.446830830 0.416275730 H13 H 0.326072150 1.231189740 1.310236100 H14 H 0.731825960 1.710097140 0.800709730 H15 H 0.444298430 1.166059120 1.176084380 H16 H 0.840339080 1.633492460 0.678775180 H17 H -0.019849940 1.376532430 0.303526760 O1 O 0.530915070 1.682631220 0.891028640 O2 O -0.092665120 1.496349470 0.619002910 O3 O 0.243775250 1.343759310 1.251535960 #END data_TH1_00806 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,1/2+y,1/2-z 4 1/2-x,-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,1/2-y,1/2+z 8 1/2+x,+y,1/2-z _cell_length_a 12.4204 _cell_length_b 38.0815 _cell_length_c 16.0859 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.754143770 0.383137930 0.018858960 C2 C 0.563201870 0.247381400 -0.051543650 C3 C 0.493539070 0.431179970 0.154844820 C4 C 0.768008800 0.315291210 0.021948450 C5 C 0.718906550 0.282788740 0.003913910 C6 C 0.527328920 0.462928950 0.308789420 C7 C 0.564919530 0.400011630 0.036252990 C8 C 0.399983410 0.447234550 0.198236560 C9 C 0.615787380 0.281500940 -0.032240480 C10 C 0.597131300 0.431886070 0.190274930 C11 C 0.725971250 0.219680190 0.004803300 C12 C 0.562142930 0.313152160 -0.050209450 C13 C 0.749580990 0.401548890 -0.065442090 C14 C 0.685271000 0.416584150 0.148568880 C15 C 0.563480300 0.381475210 -0.047960590 C16 C 0.609940340 0.344898600 -0.032647600 C17 C 0.816478740 0.433636660 -0.183116150 C18 C 0.713531070 0.345822900 0.003655940 C19 C 0.834298730 0.417773030 -0.105119310 C20 C 0.668533940 0.400903890 0.072519660 C21 C 0.693977090 0.449572960 -0.302217290 C22 C 0.478989360 0.414961250 0.077046970 C23 C 0.628768960 0.416151170 -0.177916110 C24 C 0.646010580 0.400656050 -0.101785490 C25 C 0.713736590 0.432933860 -0.219992100 C26 C 0.885169590 0.465790780 -0.300350740 C27 C 0.425736650 0.463156460 0.278193210 C28 C 0.627075590 0.216602590 -0.029919330 C29 C 0.788430450 0.466053010 -0.339207290 N1 N 0.611200180 0.447864790 0.266845130 N2 N 0.771491160 0.251597430 0.021545510 N3 N 0.899939070 0.450174940 -0.224665600 H1 H 0.834067040 0.383834810 0.046872970 H2 H 0.685393150 0.448340110 0.292080200 H3 H 0.847615890 0.315997160 0.049854810 H4 H 0.845267250 0.252580880 0.047418830 H5 H 0.482856580 0.311268450 -0.078021080 H6 H 0.764895000 0.417271920 0.176449170 H7 H 0.483674280 0.380779190 -0.075926080 H8 H 0.913896760 0.418464520 -0.077195520 H9 H 0.398256490 0.414858160 0.051447660 H10 H 0.550645420 0.416066680 -0.207957010 H11 H 0.973387790 0.450646630 -0.198163890 H12 H 0.779315310 0.478632610 -0.399075630 H13 H 0.593242480 0.190969970 -0.042406660 H14 H 0.361075810 0.475287460 0.312880930 H15 H 0.774609400 0.197119890 0.021278840 H16 H 0.548000800 0.474623190 0.368060700 H17 H 0.956232110 0.477893760 -0.326858930 O1 O 0.309037070 0.446881510 0.168385440 O2 O 0.604978450 0.449250430 -0.335385620 O3 O 0.473329930 0.245707520 -0.083038100 #END data_TH1_00807 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 15.1815 _cell_length_b 10.4887 _cell_length_c 26.9178 _cell_angle_alpha 90.0 _cell_angle_beta 136.6971 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.809676540 0.253196040 0.533659140 C2 C 0.397395800 0.423514310 0.235673490 C3 C 0.588741900 0.130651030 0.569860950 C4 C 0.698559870 0.247689960 0.401997770 C5 C 0.596907810 0.291265100 0.330119230 C6 C 0.624593000 -0.109221750 0.626946050 C7 C 0.645833530 0.285474100 0.530647760 C8 C 0.509215900 0.094746570 0.580920850 C9 C 0.505006330 0.376898130 0.311291910 C10 C 0.680314910 0.045971490 0.587682810 C11 C 0.488464550 0.290893630 0.206726990 C12 C 0.515869650 0.418595180 0.365262530 C13 C 0.869237580 0.378433710 0.575670790 C14 C 0.755213650 0.081028820 0.576977800 C15 C 0.641054690 0.411450250 0.500264650 C16 C 0.615014540 0.376162920 0.435443140 C17 C 1.036957630 0.530143880 0.660479500 C18 C 0.706668130 0.290180640 0.453628310 C19 C 0.997521170 0.409983900 0.626435980 C20 C 0.737465540 0.199540590 0.548776880 C21 C 0.987211200 0.743679210 0.678474910 C22 C 0.572821220 0.251096610 0.541135940 C23 C 0.816340380 0.581704170 0.590833490 C24 C 0.777676070 0.464467080 0.557554570 C25 C 0.946759960 0.616698170 0.642932790 C26 C 1.206424340 0.680642800 0.745716940 C27 C 0.534964750 -0.032363150 0.610965280 C28 C 0.396982830 0.373183620 0.185035810 C29 C 1.124679210 0.768212460 0.731338820 N1 N 0.695763370 -0.072496110 0.615939540 N2 N 0.585950940 0.250374010 0.276886920 N3 N 1.165240430 0.564839770 0.711776790 H1 H 0.880358550 0.186851930 0.547657070 H2 H 0.761343360 -0.132935030 0.628654360 H3 H 0.768982700 0.181603050 0.415963450 H4 H 0.651812210 0.189095090 0.290478930 H5 H 0.443582720 0.484500790 0.349022950 H6 H 0.825629570 0.014976120 0.590912710 H7 H 0.570473330 0.477686020 0.486286310 H8 H 1.067902290 0.343874720 0.640370080 H9 H 0.501542970 0.314090060 0.527974830 H10 H 0.749300580 0.650457080 0.578533940 H11 H 1.229614660 0.502758350 0.724249190 H12 H 1.160226730 0.859004800 0.759109630 H13 H 0.321056120 0.403459680 0.129120550 H14 H 0.480188820 -0.064180740 0.620291100 H15 H 0.489746920 0.252510870 0.169898900 H16 H 0.645056130 -0.203933630 0.649295770 H17 H 1.308831060 0.697160000 0.784803250 O1 O 0.428854710 0.167220330 0.565704980 O2 O 0.910044730 0.820453940 0.663935090 O3 O 0.316288590 0.498151200 0.218174460 #END data_TH1_00808 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,-y,1/2-z 3 -x,1/2+y,1/2-z 4 1/2-x,1/2-y,+z 5 -x,-y,-z 6 1/2-x,+y,1/2+z 7 +x,1/2-y,1/2+z 8 1/2+x,1/2+y,-z _cell_length_a 29.1788 _cell_length_b 6.9234 _cell_length_c 35.9602 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.526678000 0.547902250 0.377283200 C2 C 0.654057470 0.139145400 0.281714340 C3 C 0.556103920 0.268698230 0.481835000 C4 C 0.591437150 0.558730660 0.328073380 C5 C 0.621902470 0.454207110 0.305239560 C6 C 0.574843890 0.481736600 0.545829950 C7 C 0.537354330 0.261333340 0.416427920 C8 C 0.565945770 0.162874610 0.516922160 C9 C 0.622089310 0.250923720 0.305672470 C10 C 0.556174700 0.471911960 0.480718520 C11 C 0.682100420 0.452857510 0.259560680 C12 C 0.591401890 0.153011830 0.329252390 C13 C 0.480460240 0.461652130 0.366213660 C14 C 0.546788060 0.570759140 0.447293500 C15 C 0.526342630 0.172222920 0.378605650 C16 C 0.561644890 0.254787590 0.351558340 C17 C 0.401707650 0.461638120 0.346822000 C18 C 0.561806740 0.458904500 0.350854590 C19 C 0.441841110 0.563777800 0.356321640 C20 C 0.537531690 0.465445550 0.415687690 C21 C 0.358921680 0.149108770 0.337455390 C22 C 0.546521500 0.165102030 0.449076600 C23 C 0.441051550 0.158089310 0.357643720 C24 C 0.480252160 0.257535880 0.366925830 C25 C 0.401042000 0.258384990 0.347417430 C26 C 0.322844420 0.464982510 0.327398650 C27 C 0.575318660 0.286723520 0.548801590 C28 C 0.684034130 0.257452000 0.258644120 C29 C 0.319905780 0.269742310 0.327405240 N1 N 0.565618360 0.573468830 0.513000550 N2 N 0.652148680 0.550166020 0.282012440 N3 N 0.362280920 0.559950100 0.336750640 H1 H 0.526820160 0.705385570 0.376730030 H2 H 0.565650070 0.718866700 0.512138050 H3 H 0.591568460 0.715596640 0.327531790 H4 H 0.651957660 0.695624280 0.281749130 H5 H 0.592400060 -0.003495780 0.328942520 H6 H 0.546926010 0.727623010 0.446729280 H7 H 0.526203420 0.014977900 0.379160060 H8 H 0.441993330 0.720643070 0.355775890 H9 H 0.546729250 0.008805450 0.450857610 H10 H 0.439423980 0.001670240 0.357830380 H11 H 0.362834420 0.705383060 0.336344030 H12 H 0.288208620 0.198840950 0.319871910 H13 H 0.708117140 0.184669250 0.240578410 H14 H 0.582743090 0.218424260 0.575171800 H15 H 0.704086920 0.543144230 0.242623010 H16 H 0.581721590 0.576089370 0.569200720 H17 H 0.294229980 0.556976110 0.320013970 O1 O 0.566058730 -0.014242050 0.518461470 O2 O 0.357648100 -0.028097500 0.337815940 O3 O 0.654755810 -0.038127760 0.281701830 #END data_TH1_00809 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 10.7476 _cell_length_b 20.0899 _cell_length_c 24.189 _cell_angle_alpha 90.0 _cell_angle_beta 32.2522 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.635654320 0.419569740 0.386037810 C2 C -0.260542300 0.406797190 0.612273240 C3 C 1.091712750 0.390249220 0.074959630 C4 C 0.230134090 0.471647590 0.519769680 C5 C 0.014264530 0.466782250 0.573288300 C6 C 1.463466810 0.476011110 -0.085629870 C7 C 0.762488690 0.359425320 0.255431000 C8 C 1.241861100 0.377125170 -0.030378110 C9 C -0.033521120 0.412465470 0.556283390 C10 C 1.135128790 0.444653440 0.093832090 C11 C -0.365128210 0.512139960 0.696534590 C12 C 0.137361770 0.362931580 0.484979900 C13 C 0.647431830 0.352853710 0.411784820 C14 C 0.991634570 0.456618890 0.194027640 C15 C 0.551662790 0.318673350 0.353200770 C16 C 0.348151460 0.367599080 0.432672560 C17 C 0.700553920 0.278519840 0.468540800 C18 C 0.393910810 0.422403290 0.450473960 C19 C 0.696374050 0.343745070 0.448611740 C20 C 0.808010940 0.414235490 0.273331920 C21 C 0.659355420 0.154463740 0.471858470 C22 C 0.902731440 0.347822380 0.157587560 C23 C 0.605957360 0.234385560 0.413461800 C24 C 0.601814620 0.298009700 0.393962210 C25 C 0.655434190 0.223474880 0.451126260 C26 C 0.754548890 0.204982180 0.525649870 C27 C 1.431319210 0.424638610 -0.109000350 C28 C -0.422116790 0.461260060 0.683787570 C29 C 0.712763310 0.149937310 0.510576790 N1 N 1.321230150 0.486320810 0.012364290 N2 N -0.154218120 0.515460150 0.643486290 N3 N 0.749215290 0.267628890 0.505599520 H1 H 0.670866680 0.461866740 0.399799630 H2 H 1.351976710 0.525217930 0.026043620 H3 H 0.265282170 0.513771270 0.533452050 H4 H -0.119647900 0.554283210 0.655528470 H5 H 0.095220610 0.321762950 0.473624370 H6 H 1.026642010 0.498743810 0.207771900 H7 H 0.516509720 0.276443190 0.339453940 H8 H 0.731455740 0.385886580 0.462304660 H9 H 0.873960520 0.306383560 0.140519530 H10 H 0.572003600 0.190972090 0.400855370 H11 H 0.781449960 0.307087950 0.518003260 H12 H 0.718287720 0.101039050 0.527160250 H13 H -0.590436650 0.460053350 0.726902190 H14 H 1.546861810 0.417815230 -0.187296120 H15 H -0.482867910 0.553026170 0.749306380 H16 H 1.603217470 0.511804290 -0.142991300 H17 H 0.794503890 0.202604850 0.554357920 O1 O 1.206829710 0.329968450 -0.048394690 O2 O 0.620553270 0.105820700 0.457141780 O3 O -0.305494320 0.359839890 0.598496450 #END data_TH1_00810 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 15.8032 _cell_length_b 35.1543 _cell_length_c 6.9235 _cell_angle_alpha 90.0 _cell_angle_beta 110.3729 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.618780570 0.617435520 0.151560930 C2 C 0.319227570 0.689243720 -0.483814570 C3 C 0.841440970 0.670926140 0.032761460 C4 C 0.467723390 0.654375940 0.048153420 C5 C 0.396050730 0.671538100 -0.110593680 C6 C 0.982022350 0.705330620 0.347199810 C7 C 0.700107470 0.636677650 -0.076479740 C8 C 0.916035220 0.688816630 -0.019327710 C9 C 0.394456770 0.671240270 -0.315121840 C10 C 0.841299600 0.671226430 0.235938280 C11 C 0.255643820 0.705863610 -0.218129270 C12 C 0.465506260 0.653550340 -0.359320940 C13 C 0.618337990 0.577198780 0.067877850 C14 C 0.770221190 0.654169170 0.283583540 C15 C 0.617435950 0.616498710 -0.225208310 C16 C 0.535515650 0.636787190 -0.204580130 C17 C 0.618155620 0.508896070 0.072705960 C18 C 0.536292150 0.637284370 0.000163720 C19 C 0.618612400 0.543879530 0.172678850 C20 C 0.700790320 0.637176350 0.128190140 C21 C 0.616938570 0.471250110 -0.238116530 C22 C 0.769539730 0.653338490 -0.122694690 C23 C 0.617157610 0.542496970 -0.234161620 C24 C 0.617607400 0.576667360 -0.136828950 C25 C 0.617425120 0.507969020 -0.131108440 C26 C 0.618003850 0.440505560 0.080922940 C27 C 0.986262590 0.706035240 0.155180870 C28 C 0.250016930 0.706577180 -0.417827900 C29 C 0.617298620 0.437621150 -0.114713730 N1 N 0.912148400 0.688557290 0.388595730 N2 N 0.326048050 0.688976230 -0.067557070 N3 N 0.618426680 0.474871360 0.173740510 H1 H 0.619346120 0.617829820 0.309502390 H2 H 0.911910170 0.688738290 0.533868430 H3 H 0.468314420 0.654763300 0.205496620 H4 H 0.327329140 0.689157510 0.078897980 H5 H 0.462298520 0.653809740 -0.518285060 H6 H 0.770755890 0.654555110 0.440883120 H7 H 0.616874540 0.616107800 -0.382908560 H8 H 0.619181830 0.544282260 0.330004260 H9 H 0.771641350 0.653588430 -0.277526260 H10 H 0.616599920 0.540817150 -0.390938900 H11 H 0.618950550 0.475601780 0.319571070 H12 H 0.616986690 0.410009990 -0.183864770 H13 H 0.193444130 0.720167210 -0.533409390 H14 H 1.042446900 0.719534770 0.127357580 H15 H 0.204885240 0.718581890 -0.166212500 H16 H 1.033545940 0.717968740 0.478721110 H17 H 0.618278930 0.415847770 0.174956790 O1 O 0.917374110 0.688861000 -0.195536770 O2 O 0.616328250 0.469844210 -0.415749010 O3 O 0.316626630 0.689294140 -0.663090030 #END data_TH1_00811 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 17.5364 _cell_length_b 11.719 _cell_length_c 13.1761 _cell_angle_alpha 90.0 _cell_angle_beta 103.5006 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.749647580 0.062210850 0.347488080 C2 C 1.033102750 0.273712850 0.589768940 C3 C 0.591507470 0.348920860 0.315031450 C4 C 0.897736480 0.105248150 0.372479040 C5 C 0.965400100 0.157833290 0.433455980 C6 C 0.500490090 0.414083120 0.120848460 C7 C 0.687703870 0.221874950 0.417981350 C8 C 0.538243900 0.448604750 0.309649610 C9 C 0.962132690 0.217920390 0.524836250 C10 C 0.596214520 0.288328550 0.224464700 C11 C 1.102794160 0.201253490 0.461768970 C12 C 0.890274390 0.224887630 0.554663390 C13 C 0.723596680 -0.012827660 0.428001350 C14 C 0.646918380 0.193917820 0.230487200 C15 C 0.742045190 0.172777310 0.516042790 C16 C 0.824174460 0.173621830 0.495243920 C17 C 0.682077260 -0.184195320 0.499351260 C18 C 0.828259740 0.113532520 0.403655050 C19 C 0.705256000 -0.127121940 0.417250340 C20 C 0.691867670 0.161762150 0.326435370 C21 C 0.653342740 -0.184713110 0.678080680 C22 C 0.638180530 0.313997160 0.411954620 C23 C 0.696822330 -0.008654630 0.599657370 C24 C 0.719452430 0.047189670 0.519604860 C25 C 0.677710300 -0.125430600 0.590983870 C26 C 0.640551740 -0.356786850 0.569286280 C27 C 0.493173530 0.475979750 0.204867560 C28 C 1.103660320 0.260263400 0.550417390 C29 C 0.635143400 -0.305341040 0.659388300 N1 N 0.550213680 0.322900420 0.129192000 N2 N 1.036194000 0.151144820 0.404285920 N3 N 0.663226300 -0.299109540 0.491032750 H1 H 0.752833880 0.015866420 0.276828080 H2 H 0.553674600 0.279420080 0.064489530 H3 H 0.900884020 0.059080350 0.302089130 H4 H 1.038395970 0.108113170 0.338868910 H5 H 0.889700030 0.271766650 0.625403140 H6 H 0.650111740 0.147729810 0.160125190 H7 H 0.738862680 0.219059610 0.586591480 H8 H 0.708430830 -0.173257580 0.346854470 H9 H 0.633200300 0.362417850 0.480208310 H10 H 0.692868310 0.034146850 0.671182020 H11 H 0.666390920 -0.340988600 0.425396660 H12 H 0.617019600 -0.353302350 0.719848340 H13 H 1.157306030 0.298947110 0.594182390 H14 H 0.453317730 0.547681760 0.195718680 H15 H 1.154620600 0.190342590 0.431337400 H16 H 0.467502320 0.433128290 0.042417040 H17 H 0.627275020 -0.446299870 0.554001500 O1 O 0.533319580 0.502556490 0.387716220 O2 O 0.649148740 -0.134969990 0.758582120 O3 O 1.031447210 0.326518090 0.669681340 #END data_TH1_00812 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,+z 3 1/4-x,1/4+y,1/4+z 4 1/4+x,1/4-y,1/4+z 5 +x,1/2+y,1/2+z 6 -x,1/2-y,1/2+z 7 1/4-x,3/4+y,3/4+z 8 1/4+x,3/4-y,3/4+z 9 1/2+x,+y,1/2+z 10 1/2-x,-y,1/2+z 11 3/4-x,1/4+y,3/4+z 12 3/4+x,1/4-y,3/4+z 13 1/2+x,1/2+y,+z 14 1/2-x,1/2-y,+z 15 3/4-x,3/4+y,1/4+z 16 3/4+x,3/4-y,1/4+z _cell_length_a 23.0871 _cell_length_b 35.8567 _cell_length_c 12.8192 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.333480370 0.530964350 0.727469520 C2 C 0.477023490 0.663507570 0.707667320 C3 C 0.191931070 0.573063920 0.912906000 C4 C 0.391454700 0.578477020 0.616770380 C5 C 0.426243710 0.610791710 0.615149670 C6 C 0.077158340 0.564413590 0.849878790 C7 C 0.293820660 0.563048850 0.880590860 C8 C 0.145318340 0.588271820 0.980722560 C9 C 0.440368520 0.629407900 0.708405280 C10 C 0.178769960 0.554667540 0.818855610 C11 C 0.480869850 0.655994060 0.517528480 C12 C 0.419267840 0.615325920 0.803563060 C13 C 0.366463460 0.506147540 0.803981510 C14 C 0.223320060 0.540350860 0.755161660 C15 C 0.358958510 0.564858190 0.900926920 C16 C 0.385306320 0.583791320 0.805294030 C17 C 0.412746380 0.450509530 0.866624720 C18 C 0.371445890 0.565360640 0.711082540 C19 C 0.382287970 0.469584660 0.787616520 C20 C 0.280011370 0.544631250 0.786335610 C21 C 0.458922650 0.448674480 1.044733090 C22 C 0.250282320 0.577002850 0.942660310 C23 C 0.410053600 0.505884010 0.975268950 C24 C 0.380321560 0.524544670 0.898245970 C25 C 0.426816560 0.468505000 0.960854490 C26 C 0.458856280 0.394487880 0.927814420 C27 C 0.086844250 0.582376560 0.941172610 C28 C 0.496038620 0.675202480 0.604306160 C29 C 0.473721830 0.410149450 1.020158720 N1 N 0.121305950 0.550834810 0.789777370 N2 N 0.447060270 0.624720290 0.521621150 N3 N 0.429294370 0.413722330 0.852664550 H1 H 0.322797910 0.516757260 0.654756280 H2 H 0.111988070 0.537661440 0.722450990 H3 H 0.380802410 0.564317850 0.544360290 H4 H 0.436897030 0.611356520 0.454988650 H5 H 0.430908780 0.630298040 0.873970490 H6 H 0.212700060 0.526197580 0.682727080 H7 H 0.369621110 0.579045670 0.973529130 H8 H 0.371637300 0.455440720 0.715182380 H9 H 0.258976170 0.591301050 1.015502160 H10 H 0.421532610 0.518944830 1.048675680 H11 H 0.419180780 0.400900640 0.785179600 H12 H 0.497111510 0.394196340 1.078060800 H13 H 0.522845360 0.699852210 0.598504750 H14 H 0.050987310 0.592803700 0.986969460 H15 H 0.494585410 0.664252610 0.440094750 H16 H 0.034030330 0.559772460 0.819248560 H17 H 0.469474190 0.365913640 0.908167970 O1 O 0.155909150 0.604407050 1.062991420 O2 O 0.471579120 0.463873540 1.127448810 O3 O 0.489801870 0.680142080 0.788130570 #END data_TH1_00813 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 12.898 _cell_length_b 21.5231 _cell_length_c 11.0902 _cell_angle_alpha 90.0 _cell_angle_beta 85.5353 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.286355340 0.351590530 0.194757080 C2 C 0.506659000 0.367217830 0.630106890 C3 C 0.348593650 0.534804620 0.048890440 C4 C 0.419837740 0.304795260 0.332122250 C5 C 0.471864410 0.310229980 0.438830990 C6 C 0.426285830 0.552068530 -0.190391580 C7 C 0.290894110 0.465172020 0.211263240 C8 C 0.368207180 0.599285360 0.004672000 C9 C 0.452273010 0.360993730 0.517318400 C10 C 0.368590800 0.483366810 -0.027778620 C11 C 0.594831250 0.269622940 0.570823440 C12 C 0.379903280 0.406394170 0.487865040 C13 C 0.172518040 0.355568960 0.243698820 C14 C 0.349687720 0.422424930 0.015110200 C15 C 0.248758800 0.445874010 0.338304970 C16 C 0.329055490 0.401167570 0.383753920 C17 C -0.007042750 0.325438630 0.270937810 C18 C 0.349440950 0.349953900 0.305717620 C19 C 0.094477000 0.315125910 0.218064510 C20 C 0.311305020 0.413922820 0.133324880 C21 C -0.135237270 0.387608610 0.405055440 C22 C 0.309386590 0.524619090 0.169244970 C23 C 0.052902610 0.416776380 0.373228680 C24 C 0.152031910 0.406785710 0.321700970 C25 C -0.028487730 0.376262510 0.348770770 C26 C -0.186524620 0.294430550 0.296912410 C27 C 0.408746290 0.603506240 -0.121450600 C28 C 0.579585730 0.317224710 0.650104130 C29 C -0.212366350 0.342371830 0.372470100 N1 N 0.407176320 0.493536090 -0.146174350 N2 N 0.543142950 0.265631710 0.468039570 N3 N -0.087297790 0.285650520 0.247025640 H1 H 0.302119430 0.312068720 0.134579790 H2 H 0.421427140 0.456663090 -0.200875450 H3 H 0.435519370 0.265437050 0.272154360 H4 H 0.557044920 0.229350110 0.411745740 H5 H 0.366568090 0.444901480 0.550145290 H6 H 0.365378580 0.383044150 -0.044798120 H7 H 0.233025120 0.485338560 0.398386720 H8 H 0.110204050 0.275766040 0.158113110 H9 H 0.294804760 0.565188460 0.225963440 H10 H 0.033856820 0.455465780 0.433505220 H11 H -0.071777200 0.249314690 0.191306310 H12 H -0.291587000 0.348068290 0.410484730 H13 H 0.621683190 0.319069670 0.730645940 H14 H 0.424659760 0.649192210 -0.159070740 H15 H 0.648663340 0.232068300 0.584157790 H16 H 0.456371360 0.554283220 -0.284242530 H17 H -0.242746480 0.260368240 0.271671810 O1 O 0.351298730 0.644737510 0.070117790 O2 O -0.155511870 0.431666990 0.473123330 O3 O 0.490673020 0.411139380 0.699680170 #END data_TH1_00814 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,+y,1/2-z 4 1/2-x,1/2-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,-y,1/2+z 8 1/2+x,1/2+y,1/2-z _cell_length_a 22.4545 _cell_length_b 18.0517 _cell_length_c 13.4389 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.697678890 0.746391470 0.938113360 C2 C 0.581581130 0.483604700 1.093030440 C3 C 0.867356190 0.728710000 1.086765590 C4 C 0.639264180 0.625094840 0.905447980 C5 C 0.611484680 0.561865460 0.945945800 C6 C 0.974199120 0.738817960 0.982027850 C7 C 0.759792760 0.729840540 1.086566650 C8 C 0.924201980 0.722131390 1.142836470 C9 C 0.610742950 0.550072910 1.049465910 C10 C 0.867102640 0.739806880 0.983100620 C11 C 0.557203150 0.448483530 0.921403540 C12 C 0.638160010 0.602329390 1.112228220 C13 C 0.666637320 0.808877970 0.994561630 C14 C 0.812932370 0.745978170 0.930689060 C15 C 0.696930970 0.725881800 1.129710600 C16 C 0.665296040 0.664071730 1.072834160 C17 C 0.613979990 0.923573680 1.015839200 C18 C 0.665719720 0.675253230 0.968742550 C19 C 0.640956280 0.870831380 0.952932560 C20 C 0.760163810 0.740982100 0.982467280 C21 C 0.584935820 0.968419410 1.186710590 C22 C 0.812706770 0.723833220 1.137598380 C23 C 0.639861650 0.849305570 1.159949850 C24 C 0.666213700 0.797772210 1.098668310 C25 C 0.613250320 0.913182230 1.119629370 C26 C 0.561266060 1.038621690 1.035435880 C27 C 0.977565260 0.728126900 1.081624780 C28 C 0.554906140 0.433845680 1.020176490 C29 C 0.559028990 1.031988870 1.135755400 N1 N 0.920953660 0.744581200 0.933278180 N2 N 0.584479380 0.510334770 0.884365530 N3 N 0.587761830 0.986492350 0.976373100 H1 H 0.697994720 0.754987090 0.857796250 H2 H 0.920667420 0.752523520 0.859103060 H3 H 0.639590540 0.633676820 0.825450260 H4 H 0.585066420 0.518882010 0.810316790 H5 H 0.636826700 0.591644500 1.191570920 H6 H 0.813225280 0.754540110 0.850687020 H7 H 0.696619640 0.717295790 1.209905640 H8 H 0.641282080 0.879378940 0.872928180 H9 H 0.814417120 0.715279860 1.217385960 H10 H 0.638559140 0.842934150 1.240126120 H11 H 0.588336230 0.993815440 0.902087720 H12 H 0.537746230 1.074192920 1.180460260 H13 H 0.532993400 0.384421750 1.047175470 H14 H 1.020377620 0.723785210 1.118036750 H15 H 0.537637560 0.412182490 0.866176550 H16 H 1.013347260 0.743407780 0.935339250 H17 H 0.542269710 1.085440310 0.996270440 O1 O 0.925357150 0.712426880 1.233219000 O2 O 0.583855070 0.960374410 1.277389100 O3 O 0.580476970 0.472320150 1.183083090 #END data_TH1_00815 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,-y,1/2-z 3 -x,1/2+y,1/2-z 4 1/2-x,1/2-y,+z 5 -x,-y,-z 6 1/2-x,+y,1/2+z 7 +x,1/2-y,1/2+z 8 1/2+x,1/2+y,-z _cell_length_a 17.9348 _cell_length_b 20.8219 _cell_length_c 13.5735 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.979319430 0.767629370 0.144564460 C2 C 1.003266220 1.021542450 0.317305140 C3 C 0.825683260 0.680491810 0.349327200 C4 C 0.973677290 0.891172040 0.123698500 C5 C 0.979949940 0.952066980 0.168376290 C6 C 0.698028090 0.616845000 0.284582800 C7 C 0.937730360 0.739897940 0.311349950 C8 C 0.775196720 0.651563980 0.424044910 C9 C 0.996507700 0.957585690 0.269382420 C10 C 0.809786600 0.676049910 0.248011520 C11 C 0.975590640 1.067159010 0.154673380 C12 C 1.006746820 0.901400050 0.325389930 C13 C 1.053870760 0.736836620 0.171619870 C14 C 0.858061590 0.703652790 0.177803880 C15 C 1.009961590 0.776520300 0.331395480 C16 C 1.000642990 0.841926450 0.281910010 C17 C 1.169080680 0.680772560 0.144606090 C18 C 0.983996690 0.837057650 0.180404050 C19 C 1.102171910 0.706862370 0.107548980 C20 C 0.921117480 0.735088400 0.209828300 C21 C 1.256756380 0.657908050 0.285447100 C22 C 0.890550920 0.712925520 0.379768080 C23 C 1.135888060 0.716160160 0.309156920 C24 C 1.070557250 0.741648870 0.273121100 C25 C 1.186368430 0.685239080 0.245520330 C26 C 1.284171690 0.624538430 0.115887810 C27 C 0.710048570 0.619385870 0.383018820 C28 C 0.991378650 1.075818380 0.251345470 C29 C 1.304140430 0.627191100 0.212035250 N1 N 0.745907090 0.644103780 0.218277440 N2 N 0.969885590 1.007444060 0.113452150 N3 N 1.218862120 0.650309810 0.082158910 H1 H 0.966470950 0.763902480 0.066246620 H2 H 0.734642380 0.640982560 0.145746190 H3 H 0.960877730 0.887438180 0.045691050 H4 H 0.958037940 1.003382090 0.041193190 H5 H 1.019424090 0.907275640 0.402953420 H6 H 0.845286010 0.699952650 0.099785710 H7 H 1.022784680 0.780241820 0.409596560 H8 H 1.089354700 0.703154550 0.029543670 H9 H 0.901208790 0.715504990 0.458278930 H10 H 1.150819710 0.718799880 0.386437370 H11 H 1.206378730 0.647168360 0.009978840 H12 H 1.356192350 0.606341010 0.236445440 H13 H 0.995517640 1.123691460 0.281777450 H14 H 0.671114060 0.597349450 0.433613550 H15 H 0.966594580 1.106886790 0.104544120 H16 H 0.649956790 0.593159360 0.252744450 H17 H 1.318641770 0.601925750 0.060294990 O1 O 0.788073520 0.654935430 0.512712270 O2 O 1.272826100 0.661294190 0.373198380 O3 O 1.017643170 1.027358960 0.405269060 #END data_TH1_00816 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,+z 3 1/4-x,1/4+y,1/4+z 4 1/4+x,1/4-y,1/4+z 5 +x,1/2+y,1/2+z 6 -x,1/2-y,1/2+z 7 1/4-x,3/4+y,3/4+z 8 1/4+x,3/4-y,3/4+z 9 1/2+x,+y,1/2+z 10 1/2-x,-y,1/2+z 11 3/4-x,1/4+y,3/4+z 12 3/4+x,1/4-y,3/4+z 13 1/2+x,1/2+y,+z 14 1/2-x,1/2-y,+z 15 3/4-x,3/4+y,1/4+z 16 3/4+x,3/4-y,1/4+z _cell_length_a 46.0646 _cell_length_b 19.2439 _cell_length_c 12.9379 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.553980760 0.693465690 0.602536640 C2 C 0.535811970 0.972685080 0.758300100 C3 C 0.475528350 0.595499040 0.711701590 C4 C 0.552471640 0.826080310 0.568847910 C5 C 0.547885030 0.893144410 0.609591770 C6 C 0.440172720 0.518406500 0.579696290 C7 C 0.518601370 0.664912160 0.737673270 C8 C 0.448804650 0.563152040 0.754621220 C9 C 0.540696900 0.902217780 0.714462160 C10 C 0.482968640 0.587617470 0.606841390 C11 C 0.546061320 1.016862380 0.584163630 C12 C 0.538134590 0.843343670 0.778327410 C13 C 0.577209250 0.664878440 0.675295260 C14 C 0.508364810 0.618512240 0.566975820 C15 C 0.540713630 0.708827660 0.796637460 C16 C 0.542602200 0.777849490 0.738694450 C17 C 0.622042970 0.610040090 0.723423810 C18 C 0.549811560 0.769462010 0.633243090 C19 C 0.602854130 0.633747550 0.646184200 C20 C 0.525823390 0.656590140 0.632221960 C21 C 0.635205410 0.593220300 0.910870800 C22 C 0.493806500 0.634718590 0.776448330 C23 C 0.588770950 0.650040050 0.856051020 C24 C 0.570015590 0.673206940 0.780771030 C25 C 0.615141180 0.618015270 0.828733840 C26 C 0.667055630 0.554974330 0.769885190 C27 C 0.431774970 0.523961280 0.679682070 C28 C 0.539100820 1.029189570 0.684208950 C29 C 0.661734480 0.561033000 0.872448340 N1 N 0.464938000 0.548993660 0.543311220 N2 N 0.550384670 0.951178860 0.546924090 N3 N 0.648008190 0.578498090 0.696773620 H1 H 0.559540970 0.687026010 0.521169240 H2 H 0.470303930 0.543420990 0.468306510 H3 H 0.558009490 0.819642570 0.487803650 H4 H 0.555528200 0.944564730 0.471909060 H5 H 0.532572490 0.852077250 0.858695320 H6 H 0.513911840 0.612111990 0.485932870 H7 H 0.535159530 0.715257590 0.877879830 H8 H 0.608385050 0.627337010 0.565129170 H9 H 0.487474090 0.639804290 0.856787550 H10 H 0.584092790 0.655396840 0.937776230 H11 H 0.652902420 0.572844820 0.621374250 H12 H 0.677236410 0.541895410 0.928409230 H13 H 0.535816240 1.081766630 0.711332900 H14 H 0.412058210 0.499155820 0.706117750 H15 H 0.548601370 1.058164790 0.528008020 H16 H 0.427805810 0.489516690 0.522915460 H17 H 0.686638640 0.531222770 0.739889140 O1 O 0.441939440 0.569436220 0.845816200 O2 O 0.629576230 0.599674360 1.003106840 O3 O 0.529519020 0.981675380 0.849517020 #END data_TH1_00817 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,+z 3 1/4-x,1/4+y,1/4+z 4 1/4+x,1/4-y,1/4+z 5 +x,1/2+y,1/2+z 6 -x,1/2-y,1/2+z 7 1/4-x,3/4+y,3/4+z 8 1/4+x,3/4-y,3/4+z 9 1/2+x,+y,1/2+z 10 1/2-x,-y,1/2+z 11 3/4-x,1/4+y,3/4+z 12 3/4+x,1/4-y,3/4+z 13 1/2+x,1/2+y,+z 14 1/2-x,1/2-y,+z 15 3/4-x,3/4+y,1/4+z 16 3/4+x,3/4-y,1/4+z _cell_length_a 42.9354 _cell_length_b 23.4197 _cell_length_c 12.1903 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.594632740 0.860497530 0.602683340 C2 C 0.670507840 0.818764920 0.988024710 C3 C 0.551574450 1.019509470 0.697040640 C4 C 0.648478380 0.836641470 0.686769330 C5 C 0.666151620 0.826747330 0.782386400 C6 C 0.552009920 1.114111290 0.558280300 C7 C 0.565811710 0.921328550 0.731187890 C8 C 0.536272750 1.072952790 0.734903340 C9 C 0.652107900 0.829126980 0.886614770 C10 C 0.566009060 1.016392110 0.593549550 C11 C 0.715395160 0.804752080 0.866365240 C12 C 0.620113040 0.841547010 0.894222890 C13 C 0.568268680 0.817217400 0.615648650 C14 C 0.580445010 0.965489790 0.558479270 C15 C 0.568119090 0.865151870 0.794357460 C16 C 0.602827720 0.851217750 0.800989860 C17 C 0.533651670 0.741549930 0.562662850 C18 C 0.617216890 0.848695460 0.696820350 C19 C 0.558461190 0.778757380 0.537495560 C20 C 0.580222610 0.918768030 0.627059730 C21 C 0.492910740 0.704580020 0.693514310 C22 C 0.551732290 0.971045010 0.765278090 C23 C 0.529642050 0.783371850 0.744193500 C24 C 0.553851740 0.819721400 0.719772710 C25 C 0.519094510 0.743601740 0.666038720 C26 C 0.499218680 0.665742380 0.507881380 C27 C 0.537728410 1.119955730 0.656711120 C28 C 0.703333930 0.806396090 0.968982490 C29 C 0.484224480 0.665505160 0.605634090 N1 N 0.565817190 1.064156610 0.526578510 N2 N 0.697643770 0.814528560 0.775157890 N3 N 0.523219580 0.702371370 0.485910700 H1 H 0.605747550 0.858549020 0.522334770 H2 H 0.576159020 1.061830100 0.452560390 H3 H 0.659540570 0.834706460 0.606720370 H4 H 0.707644570 0.812850670 0.700496490 H5 H 0.609999050 0.843073520 0.975646550 H6 H 0.591519140 0.963529180 0.478452990 H7 H 0.557021770 0.867101920 0.874585290 H8 H 0.569536060 0.776830180 0.457467640 H9 H 0.540421220 0.974826560 0.844445540 H10 H 0.517947800 0.783883290 0.822996630 H11 H 0.533669390 0.700978000 0.411994200 H12 H 0.465313360 0.635997430 0.620517300 H13 H 0.717987500 0.798472530 1.039524970 H14 H 0.527015470 1.160045960 0.679422700 H15 H 0.739719580 0.795628830 0.850606070 H16 H 0.553325260 1.148543580 0.499135620 H17 H 0.493095470 0.637037170 0.441631840 O1 O 0.523570810 1.076528140 0.824851490 O2 O 0.479909780 0.705718800 0.783167520 O3 O 0.658693700 0.820665800 1.079646270 #END data_TH1_00818 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,+z 3 1/4-x,1/4+y,1/4+z 4 1/4+x,1/4-y,1/4+z 5 +x,1/2+y,1/2+z 6 -x,1/2-y,1/2+z 7 1/4-x,3/4+y,3/4+z 8 1/4+x,3/4-y,3/4+z 9 1/2+x,+y,1/2+z 10 1/2-x,-y,1/2+z 11 3/4-x,1/4+y,3/4+z 12 3/4+x,1/4-y,3/4+z 13 1/2+x,1/2+y,+z 14 1/2-x,1/2-y,+z 15 3/4-x,3/4+y,1/4+z 16 3/4+x,3/4-y,1/4+z _cell_length_a 32.4415 _cell_length_b 23.1361 _cell_length_c 13.5275 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.745871330 0.466166210 0.359796750 C2 C 0.604802410 0.451676910 0.097631020 C3 C 0.829353050 0.562797370 0.174601380 C4 C 0.667584660 0.480254580 0.331057180 C5 C 0.634051950 0.476129560 0.265120920 C6 C 0.869484490 0.661308890 0.243972780 C7 C 0.782324430 0.483685850 0.203819690 C8 C 0.857721060 0.593973910 0.106688100 C9 C 0.639929690 0.456215050 0.167822270 C10 C 0.822739460 0.582299700 0.271872220 C11 C 0.561650580 0.488135830 0.232937920 C12 C 0.679811390 0.440431250 0.137078070 C13 C 0.763424190 0.404934240 0.356114750 C14 C 0.795775290 0.552392090 0.335639300 C15 C 0.757557960 0.429231290 0.180338180 C16 C 0.712575880 0.444431170 0.201328840 C17 C 0.788821660 0.314914430 0.420139220 C18 C 0.706250120 0.464494200 0.298844480 C19 C 0.772730440 0.370726160 0.436373530 C20 C 0.775958480 0.503728370 0.301332050 C21 C 0.812251920 0.235600320 0.305407850 C22 C 0.808654280 0.512929740 0.141687500 C23 C 0.785487750 0.330351640 0.242927590 C24 C 0.769782180 0.384836990 0.258631330 C25 C 0.795299880 0.294377360 0.323440990 C26 C 0.814158400 0.225102500 0.485858010 C27 C 0.877204460 0.644868550 0.149677800 C28 C 0.565188290 0.469345340 0.138491350 C29 C 0.821123400 0.202747650 0.394841160 N1 N 0.843151580 0.631388990 0.304052670 N2 N 0.594770720 0.491644360 0.295158860 N3 N 0.798510460 0.279417080 0.499228560 H1 H 0.740972540 0.481651730 0.435023570 H2 H 0.838374010 0.645265840 0.373681590 H3 H 0.662718870 0.495678830 0.405994060 H4 H 0.590636510 0.505885290 0.364809530 H5 H 0.683313080 0.425276180 0.061718900 H6 H 0.790886160 0.567800990 0.410576730 H7 H 0.762449690 0.413773630 0.105222560 H8 H 0.767849740 0.386165500 0.511295730 H9 H 0.814408130 0.499033100 0.066414220 H10 H 0.790835590 0.313274770 0.169416710 H11 H 0.793850590 0.294200550 0.568355800 H12 H 0.833536330 0.159623840 0.386690840 H13 H 0.538395820 0.467062250 0.091071610 H14 H 0.898200510 0.669457250 0.103978550 H15 H 0.532483990 0.501433350 0.264589410 H16 H 0.883666250 0.698984340 0.277182680 H17 H 0.820555680 0.201350080 0.553133240 O1 O 0.863887540 0.577665810 0.021616430 O2 O 0.818134160 0.216914030 0.221661650 O3 O 0.609298050 0.434433700 0.012496600 #END data_TH1_00819 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 11.41 _cell_length_b 9.0697 _cell_length_c 35.4373 _cell_angle_alpha 90.0 _cell_angle_beta 129.4717 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.046148840 0.158397820 0.879336150 C2 C 0.324445340 0.289527480 1.080769230 C3 C 0.078504320 0.585907460 0.833214800 C4 C 0.244776960 0.093625930 0.971267750 C5 C 0.309570500 0.129062130 1.019765130 C6 C 0.201071360 0.619855440 0.786302310 C7 C 0.009555000 0.426433810 0.870929520 C8 C 0.086085340 0.736560550 0.818318160 C9 C 0.257004610 0.251090490 1.029775790 C10 C 0.131767600 0.462581640 0.823968170 C11 C 0.491229300 0.075788330 1.105742570 C12 C 0.138631080 0.337552270 0.990660620 C13 C -0.122153420 0.146513130 0.854849490 C14 C 0.123997460 0.320223790 0.838248730 C15 C -0.053053190 0.384538060 0.896860320 C16 C 0.075261220 0.303135710 0.943304310 C17 C -0.370538560 0.037668470 0.806173690 C18 C 0.129098780 0.180284280 0.933754440 C19 C -0.217276400 0.031531090 0.826159600 C20 C 0.063435000 0.303515160 0.861421910 C21 C -0.587129890 0.167041690 0.794478840 C22 C 0.017223930 0.565293690 0.856963390 C23 C -0.325750730 0.275142870 0.844820050 C24 C -0.176134010 0.269345240 0.864354830 C25 C -0.425736900 0.159345590 0.815356130 C26 C -0.618394190 -0.073336440 0.757264450 C27 C 0.151898330 0.742963110 0.794089200 C28 C 0.446003970 0.191508240 1.117869970 C29 C -0.678668010 0.040367470 0.764663120 N1 N 0.192019230 0.483213000 0.800592160 N2 N 0.426101220 0.044198950 1.058334240 N3 N -0.469204260 -0.076117600 0.777160420 H1 H 0.087738980 0.063604710 0.871990400 H2 H 0.230061320 0.394814260 0.794012040 H3 H 0.286173180 -0.000782710 0.963934830 H4 H 0.463541510 -0.043059540 1.051086970 H5 H 0.100744390 0.430745880 0.999582920 H6 H 0.165410890 0.225770540 0.830939530 H7 H -0.094571600 0.479194690 0.904195500 H8 H -0.175815640 -0.062869360 0.818847140 H9 H -0.022803940 0.662455230 0.863546830 H10 H -0.371747330 0.367248180 0.851194850 H11 H -0.429464810 -0.163073090 0.770637510 H12 H -0.797160940 0.039336430 0.748412530 H13 H 0.499798030 0.213631660 1.155725600 H14 H 0.160622510 0.849530420 0.782351970 H15 H 0.581304550 0.001767810 1.132791260 H16 H 0.250270460 0.622437740 0.768366640 H17 H -0.684609100 -0.168364900 0.735231850 O1 O 0.040280950 0.845477260 0.826064110 O2 O -0.637439450 0.272195220 0.802046310 O3 O 0.280226280 0.395498130 1.090250070 #END data_TH1_00820 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,1/2+y,1/2-z 4 1/2-x,-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,1/2-y,1/2+z 8 1/2+x,+y,1/2-z _cell_length_a 28.443 _cell_length_b 6.9271 _cell_length_c 36.3304 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.972303880 0.756245510 0.623238510 C2 C 0.841833850 1.153304670 0.719763310 C3 C 1.101235160 1.042160080 0.653866850 C4 C 0.905985150 0.739572140 0.671983460 C5 C 0.874785470 0.841295110 0.695079680 C6 C 1.181505030 0.833466720 0.672692340 C7 C 1.019934850 1.045214090 0.634672520 C8 C 1.144461960 1.150228570 0.664134830 C9 C 0.874577650 1.044466340 0.695524880 C10 C 1.100563400 0.838998430 0.653584570 C11 C 0.813178050 0.837208530 0.740410550 C12 C 0.905994700 1.145104400 0.672565000 C13 C 0.961078670 0.843134170 0.585603560 C14 C 1.059377880 0.738011730 0.643796770 C15 C 0.972623800 1.131779510 0.623549100 C16 C 0.936471620 1.046064140 0.650006370 C17 C 0.941819310 0.844296480 0.521248180 C18 C 0.936317810 0.842027960 0.649822250 C19 C 0.951524080 0.741612390 0.553885620 C20 C 1.019733950 0.841179390 0.634498500 C21 C 0.931690140 1.157324710 0.486770530 C22 C 1.060165030 1.143535490 0.644231420 C23 C 0.951764070 1.147150100 0.553871710 C24 C 0.961246180 1.047171820 0.585751170 C25 C 0.941872960 1.047477960 0.521020480 C26 C 0.922539550 0.842103930 0.456797690 C27 C 1.184511000 1.028554980 0.673519540 C28 C 0.811181160 1.032347740 0.742159240 C29 C 0.922029770 1.037308910 0.454700110 N1 N 1.141034310 0.739629660 0.663081060 N2 N 0.843835500 0.742649890 0.717711050 N3 N 0.932077910 0.746599030 0.488876550 H1 H 0.972171180 0.598823160 0.623109640 H2 H 1.140474600 0.594264870 0.662859850 H3 H 0.905865510 0.582767930 0.671847440 H4 H 0.844046600 0.597277290 0.717349520 H5 H 0.904966880 1.301448920 0.673551380 H6 H 1.059229260 0.581207700 0.643664630 H7 H 0.972758740 1.288963710 0.623680100 H8 H 0.951397790 0.584807900 0.553766090 H9 H 1.061827880 1.299852820 0.644717550 H10 H 0.951536430 1.303530530 0.552785280 H11 H 0.932058960 0.601216230 0.489102590 H12 H 0.914362100 1.108644590 0.428908440 H13 H 0.786534070 1.102922150 0.760402990 H14 H 1.217037830 1.098548150 0.681243940 H15 H 0.790687420 0.744979060 0.756831230 H16 H 1.210877490 0.740710890 0.679572730 H17 H 0.915449980 0.750564750 0.433271570 O1 O 1.145750220 1.327336710 0.664557000 O2 O 0.931582660 1.334479550 0.486006270 O3 O 0.841125210 1.330432910 0.720555760 #END data_TH1_00821 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 -x,-y,-z 4 +x,-y,1/2+z _cell_length_a 12.6411 _cell_length_b 11.5369 _cell_length_c 26.5433 _cell_angle_alpha 90.0 _cell_angle_beta 136.0864 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.599510730 0.667599010 0.390353470 C2 C 0.419252290 0.811855430 0.529163190 C3 C 0.733390740 0.998034040 0.374400150 C4 C 0.618941680 0.641223320 0.493704500 C5 C 0.572403210 0.678815660 0.525889210 C6 C 1.014061940 1.027726370 0.423078670 C7 C 0.555424240 0.873136380 0.356677710 C8 C 0.772026020 1.114366030 0.367185750 C9 C 0.469161050 0.771458170 0.495704860 C10 C 0.835610160 0.904514160 0.405057380 C11 C 0.584735530 0.659558580 0.620244160 C12 C 0.412810990 0.826265530 0.432819740 C13 C 0.446598530 0.643896670 0.312297770 C14 C 0.797775470 0.794568530 0.411620590 C15 C 0.408578640 0.839042280 0.333500940 C16 C 0.458110590 0.789695640 0.401335350 C17 C 0.260462140 0.536301280 0.201345570 C18 C 0.561843430 0.696551390 0.432193030 C19 C 0.407010050 0.544399040 0.273216030 C20 C 0.659105180 0.779947420 0.387563010 C21 C 0.001160920 0.620847240 0.094164010 C22 C 0.592542030 0.980382590 0.350312680 C23 C 0.199814610 0.728951880 0.211220140 C24 C 0.342799150 0.737010890 0.281371880 C25 C 0.156016350 0.628393950 0.169904710 C26 C 0.075781360 0.427031680 0.090740210 C27 C 0.921024170 1.121195450 0.394138570 C28 C 0.485870400 0.748029250 0.593985120 C29 C -0.029979340 0.512353560 0.057299470 N1 N 0.974137810 0.922149930 0.428715770 N2 N 0.627692200 0.625065580 0.587786490 N3 N 0.217045930 0.437454100 0.160552880 H1 H 0.679554140 0.595734160 0.414187910 H2 H 1.047104230 0.855111700 0.450633630 H3 H 0.698672520 0.569646280 0.517429090 H4 H 0.701560420 0.558799680 0.609294210 H5 H 0.333520750 0.897317550 0.410921960 H6 H 0.877469110 0.722960580 0.435358110 H7 H 0.328665800 0.910804480 0.309706200 H8 H 0.486770030 0.472835170 0.296971470 H9 H 0.516374660 1.054116920 0.326964650 H10 H 0.116805990 0.798305640 0.185452190 H11 H 0.291963050 0.371665580 0.183158350 H12 H -0.140765470 0.501498520 0.002001560 H13 H 0.454109240 0.773278050 0.620901170 H14 H 0.955887280 1.203583150 0.390435690 H15 H 0.635367820 0.611130910 0.668316040 H16 H 1.125134010 1.031132960 0.443379080 H17 H 0.054723230 0.345849920 0.064232000 O1 O 0.684464310 1.196997630 0.340627340 O2 O -0.091512700 0.700211530 0.065773680 O3 O 0.329370600 0.892495030 0.503679340 #END data_TH1_00822 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,+y,1/2-z 4 1/2-x,1/2-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,-y,1/2+z 8 1/2+x,1/2+y,1/2-z _cell_length_a 10.5558 _cell_length_b 21.7992 _cell_length_c 21.979 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.829335310 0.678304680 0.593405620 C2 C 1.369769450 0.647983330 0.630180650 C3 C 0.804849170 0.635699210 0.402099130 C4 C 1.013839610 0.630000020 0.654544840 C5 C 1.145878700 0.623763080 0.662022460 C6 C 0.630558810 0.550512580 0.358056350 C7 C 0.895704120 0.690372610 0.487142570 C8 C 0.801646020 0.623278910 0.335591330 C9 C 1.230343600 0.654210240 0.622736470 C10 C 0.722038070 0.605322250 0.442241000 C11 C 1.322041830 0.580561570 0.716597320 C12 C 1.181217060 0.691058990 0.575758110 C13 C 0.813106110 0.747925010 0.594865790 C14 C 0.725892780 0.617464470 0.505225170 C15 C 0.983435230 0.735060610 0.520175210 C16 C 1.052375160 0.697197640 0.568389930 C17 C 0.724992040 0.844504420 0.626024900 C18 C 0.968590260 0.666375590 0.608160350 C19 C 0.727901620 0.779968580 0.630091180 C20 C 0.812010630 0.659552530 0.526958360 C21 C 0.805625530 0.943847870 0.581923920 C22 C 0.891802950 0.678465390 0.425682340 C23 C 0.893834120 0.841782670 0.551181250 C24 C 0.896803590 0.778793670 0.555088030 C25 C 0.807824120 0.875805190 0.586597850 C26 C 0.635358750 0.940711750 0.657873090 C27 C 0.707474820 0.578110040 0.317023110 C28 C 1.408353220 0.608564800 0.680433700 C29 C 0.712351190 0.973597790 0.620909150 N1 N 0.636572350 0.563258240 0.418899210 N2 N 1.194502180 0.587520010 0.708203670 N3 N 0.640442690 0.878107730 0.660818300 H1 H 0.764737540 0.654510490 0.624101860 H2 H 0.577405980 0.541576630 0.447704610 H3 H 0.949462180 0.606305720 0.685109290 H4 H 1.133891300 0.565773570 0.736258480 H5 H 1.248729420 0.713881640 0.546283410 H6 H 0.661567040 0.593774540 0.535818120 H7 H 1.047935790 0.758814740 0.489522510 H8 H 0.663564560 0.756253440 0.660659330 H9 H 0.954253820 0.701076300 0.393589470 H10 H 0.956326440 0.867237230 0.521276410 H11 H 0.581259790 0.855616300 0.688998290 H12 H 0.706026050 1.023099800 0.619597370 H13 H 1.508645010 0.602147360 0.688239300 H14 H 0.700416150 0.567038940 0.269175370 H15 H 1.348902630 0.551124640 0.754146560 H16 H 0.560044710 0.516851720 0.345121270 H17 H 0.565504570 0.962002830 0.687153380 O1 O 0.873081760 0.649277600 0.299855280 O2 O 0.877045290 0.971981510 0.547807980 O3 O 1.444959760 0.674140510 0.596387890 #END data_TH1_00823 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,1/2+y,1/2-z 4 1/2-x,-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,1/2-y,1/2+z 8 1/2+x,+y,1/2-z _cell_length_a 22.7457 _cell_length_b 10.4896 _cell_length_c 22.3681 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.024526760 0.930428410 0.773052090 C2 C -0.085264360 0.575319910 0.937449820 C3 C 0.128699600 0.668439330 0.668757310 C4 C -0.069946060 0.842938690 0.822992940 C5 C -0.095006220 0.755126780 0.863346590 C6 C 0.124806350 0.669110060 0.544200520 C7 C 0.095603190 0.755980100 0.762790990 C8 C 0.165804780 0.575452850 0.635676190 C9 C -0.059336020 0.668353510 0.894777340 C10 C 0.092298550 0.755208740 0.638203330 C11 C -0.180781880 0.668915190 0.911482370 C12 C 0.001832800 0.670330520 0.885391260 C13 C 0.070180410 0.996744320 0.812319490 C14 C 0.057303240 0.842981600 0.670029550 C15 C 0.091424400 0.771030050 0.830588060 C16 C 0.026368100 0.755963970 0.846021820 C17 C 0.121905370 1.172370320 0.856770330 C18 C -0.009950660 0.842598970 0.814745660 C19 C 0.077418110 1.126406840 0.818528090 C20 C 0.059244110 0.842610910 0.731561360 C21 C 0.205475180 1.134564050 0.928626110 C22 C 0.129731030 0.670384280 0.731653840 C23 C 0.149939640 0.955229560 0.880902270 C24 C 0.106544620 0.910196750 0.843594840 C25 C 0.158416260 1.087211830 0.888173300 C26 C 0.173113140 1.349668170 0.900759970 C27 C 0.160739040 0.583212490 0.570823840 C28 C -0.149001580 0.583010510 0.943093750 C29 C 0.209695330 1.272993980 0.932221580 N1 N 0.091374670 0.753065340 0.576305340 N2 N -0.155189800 0.752936310 0.872665080 N3 N 0.130354360 1.302203970 0.864009800 H1 H -0.003516880 0.997243440 0.748931260 H2 H 0.065297110 0.815237840 0.554534740 H3 H -0.097863830 0.909505160 0.798956300 H4 H -0.180629240 0.815105600 0.850125360 H5 H 0.028078490 0.602304420 0.910262960 H6 H 0.029362840 0.909551870 0.646022330 H7 H 0.119424900 0.704308900 0.854668950 H8 H 0.049479570 1.192933850 0.794492380 H9 H 0.158214630 0.602373930 0.753844590 H10 H 0.178772430 0.892178320 0.905694670 H11 H 0.104179480 1.362964580 0.841495980 H12 H 0.243102020 1.313454780 0.960925930 H13 H -0.170542480 0.517773730 0.973461980 H14 H 0.186640980 0.518026180 0.544183190 H15 H -0.228156680 0.676056880 0.915090340 H16 H 0.120465730 0.676292140 0.496094510 H17 H 0.175582880 1.452694570 0.902860440 O1 O 0.197818340 0.499016620 0.661499560 O2 O 0.237771830 1.061854900 0.956379660 O3 O -0.054910700 0.498874570 0.965263240 #END data_TH1_00824 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 35.6341 _cell_length_b 11.1205 _cell_length_c 15.5098 _cell_angle_alpha 90.0 _cell_angle_beta 117.0204 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.123809470 0.746809850 0.096397050 C2 C 0.166619790 0.930390300 -0.197761750 C3 C 0.191764330 0.410958760 0.162004460 C4 C 0.152011140 0.920844990 0.031061200 C5 C 0.162053090 0.962246090 -0.041890270 C6 C 0.245805910 0.344968900 0.351935490 C7 C 0.143354350 0.554890330 0.049950210 C8 C 0.214168250 0.293832980 0.179290870 C9 C 0.156146250 0.887711920 -0.120396900 C10 C 0.197534230 0.487343810 0.239415280 C11 C 0.187948650 1.119730090 -0.106968540 C12 C 0.140048920 0.771003500 -0.125178330 C13 C 0.077996460 0.707739150 0.037427780 C14 C 0.176122060 0.598201850 0.222180670 C15 C 0.112603000 0.607265730 -0.047948240 C16 C 0.130232160 0.730442530 -0.054041890 C17 C 0.004204180 0.695680280 -0.006631430 C18 C 0.136311840 0.806208910 0.024405620 C19 C 0.044770640 0.739749880 0.055011570 C20 C 0.149428120 0.630756480 0.128339110 C21 C -0.044947950 0.573086920 -0.150491150 C22 C 0.164277910 0.446721920 0.066909040 C23 C 0.032268140 0.588995470 -0.101104280 C24 C 0.071883470 0.631917240 -0.041013160 C25 C -0.002312960 0.620110870 -0.084998490 C26 C -0.069590320 0.684831530 -0.049450650 C27 C 0.241667030 0.267405820 0.280820270 C28 C 0.183025680 1.052691620 -0.184316470 C29 C -0.078004530 0.611887490 -0.126013130 N1 N 0.224604980 0.451908210 0.332920220 N2 N 0.177909090 1.077045250 -0.037367760 N3 N -0.029886310 0.726138460 0.009045690 H1 H 0.128509050 0.805304450 0.156908200 H2 H 0.228685840 0.506703300 0.388200700 H3 H 0.156688680 0.979079360 0.091348790 H4 H 0.182112460 1.130220060 0.018873470 H5 H 0.135871910 0.715849120 -0.186528340 H6 H 0.180793520 0.656496100 0.282431780 H7 H 0.107913800 0.548856600 -0.108364020 H8 H 0.049463050 0.798010100 0.115295450 H9 H 0.160517770 0.385903510 0.008909740 H10 H 0.026209190 0.530660760 -0.162032770 H11 H -0.025150570 0.780221130 0.065163270 H12 H -0.109757470 0.580693800 -0.170940500 H13 H 0.191260060 1.089021910 -0.238173030 H14 H 0.258874320 0.183467290 0.298195440 H15 H 0.200081700 1.210746180 -0.095764360 H16 H 0.266080380 0.326888930 0.427755000 H17 H -0.093732450 0.714596870 -0.030148590 O1 O 0.209566470 0.225997730 0.112768420 O2 O -0.051273380 0.507065800 -0.219183590 O3 O 0.161707620 0.866757920 -0.266771170 #END data_TH1_00825 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,1/2+y,1/2-z 4 1/2-x,-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,1/2-y,1/2+z 8 1/2+x,+y,1/2-z _cell_length_a 13.4427 _cell_length_b 22.2843 _cell_length_c 18.0506 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.301248370 0.201897300 0.504460640 C2 C 0.139591940 0.086571090 0.766113080 C3 C 0.157744600 0.374507320 0.521282240 C4 C 0.330600980 0.142629830 0.625931380 C5 C 0.288488020 0.115073430 0.688866250 C6 C 0.265884430 0.480972410 0.511968430 C7 C 0.154603750 0.266139460 0.520063590 C8 C 0.103393720 0.432405980 0.527530580 C9 C 0.184852600 0.115486930 0.699961130 C10 C 0.261485330 0.373089200 0.510883210 C11 C 0.309946650 0.060064630 0.802370840 C12 C 0.123611760 0.143836360 0.647303530 C13 C 0.244620380 0.171284930 0.441566710 C14 C 0.312257170 0.317927100 0.505019780 C15 C 0.109473210 0.203292730 0.523679510 C16 C 0.164583350 0.170756340 0.585847760 C17 C 0.223106820 0.118520650 0.326681380 C18 C 0.268772650 0.170015730 0.575367540 C19 C 0.286181780 0.144968620 0.379871000 C20 C 0.258798670 0.265345710 0.509623310 C21 C 0.051960040 0.091201730 0.280659520 C22 C 0.105173900 0.320020450 0.525771290 C23 C 0.078971040 0.146187950 0.400001920 C24 C 0.140416930 0.172025800 0.451971110 C25 C 0.119218890 0.118949890 0.336373320 C26 C 0.203275860 0.065680510 0.211455020 C27 C 0.166311690 0.485480700 0.521991630 C28 C 0.210972930 0.058856640 0.816341760 C29 C 0.102855560 0.064553580 0.217410370 N1 N 0.313020050 0.426783060 0.506489160 N2 N 0.348569040 0.087152410 0.740790410 N3 N 0.262501310 0.091687930 0.264005380 H1 H 0.381640130 0.201314680 0.496406090 H2 H 0.387246140 0.425662760 0.499046070 H3 H 0.410673650 0.142061400 0.617888340 H4 H 0.422703400 0.086913570 0.732742270 H5 H 0.044136810 0.143382100 0.657453100 H6 H 0.392332870 0.317324890 0.496996790 H7 H 0.029203710 0.203878520 0.531725270 H8 H 0.366260680 0.144399520 0.371862450 H9 H 0.025375080 0.322638440 0.533788820 H10 H -0.001283660 0.145775840 0.405832320 H11 H 0.336856910 0.091433210 0.257182980 H12 H 0.058022690 0.043632420 0.174886580 H13 H 0.182702950 0.037064370 0.865566690 H14 H 0.131199680 0.529020750 0.526123740 H15 H 0.364094750 0.039716540 0.839028420 H16 H 0.313826240 0.519888870 0.507725550 H17 H 0.242399150 0.046120390 0.164883400 O1 O 0.012973910 0.434583460 0.536627440 O2 O -0.038805130 0.091130620 0.288093000 O3 O 0.049412190 0.086468040 0.776790370 #END data_TH1_00826 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 18.8777 _cell_length_b 13.3672 _cell_length_c 49.5758 _cell_angle_alpha 90.0 _cell_angle_beta 146.3934 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.104435100 0.184677090 0.663157770 C2 C 0.600956210 0.378392990 0.818226220 C3 C -0.086586050 0.350056470 0.539630430 C4 C 0.351297740 0.170109480 0.738842690 C5 C 0.470212620 0.219937350 0.776022550 C6 C -0.214557410 0.252987540 0.457223930 C7 C 0.038163640 0.340612930 0.620131950 C8 C -0.150363230 0.411818750 0.498387750 C9 C 0.476112220 0.325022750 0.779177010 C10 C -0.090299120 0.244874310 0.537405790 C11 C 0.699898780 0.212304780 0.846499630 C12 C 0.361502320 0.379899480 0.744653980 C13 C 0.044508250 0.226442130 0.669905120 C14 C -0.029500850 0.187051770 0.576728070 C15 C 0.112726800 0.378976290 0.668183210 C16 C 0.245355060 0.331394760 0.708340410 C17 C -0.061072020 0.221600870 0.679426840 C18 C 0.240773940 0.225829340 0.705586990 C19 C -0.009641630 0.171239930 0.673220080 C20 C 0.033702680 0.235042890 0.617428520 C21 C -0.111161550 0.380622270 0.688746840 C22 C -0.021235710 0.396927160 0.581716920 C23 C -0.001258710 0.381033230 0.678699580 C24 C 0.048978630 0.332008290 0.672638680 C25 C -0.057233120 0.326692250 0.682205340 C26 C -0.166898730 0.215017290 0.688906960 C27 C -0.214615420 0.354309950 0.457023520 C28 C 0.712265420 0.313074730 0.851586890 C29 C -0.166295570 0.315824200 0.691852920 N1 N -0.154680710 0.198960430 0.495941060 N2 N 0.583158550 0.166133970 0.810041400 N3 N -0.116228760 0.168322620 0.682883320 H1 H 0.100959370 0.103227880 0.661049910 H2 H -0.157217550 0.123690500 0.494427440 H3 H 0.347792430 0.088981290 0.736728990 H4 H 0.578711180 0.090949250 0.807713350 H5 H 0.369290900 0.460687390 0.748075900 H6 H -0.032937490 0.105920250 0.574644770 H7 H 0.116197470 0.460302700 0.670285740 H8 H -0.013095940 0.090111550 0.671115820 H9 H -0.020139860 0.478012070 0.582294250 H10 H 0.000192900 0.461841150 0.680968780 H11 H -0.118873140 0.093131820 0.680885340 H12 H -0.207156980 0.350547690 0.696617690 H13 H 0.805986650 0.347376540 0.880819710 H14 H -0.262858980 0.394926190 0.425829400 H15 H 0.781466020 0.162578380 0.870926120 H16 H -0.261763680 0.208989600 0.426836800 H17 H -0.207414530 0.165673030 0.691139140 O1 O -0.148180810 0.503608060 0.499633360 O2 O -0.108773860 0.472205930 0.691237490 O3 O 0.608103460 0.469961800 0.821582830 #END data_TH1_00827 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,1/2+y,1/2-z 4 1/2-x,-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,1/2-y,1/2+z 8 1/2+x,+y,1/2-z _cell_length_a 21.8833 _cell_length_b 13.5261 _cell_length_c 17.348 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.693718760 0.143018750 0.500278140 C2 C 0.578169130 0.525289320 0.459326290 C3 C 0.544860710 -0.017198100 0.605015060 C4 C 0.666413290 0.290032400 0.411044720 C5 C 0.637801950 0.382914260 0.403367750 C6 C 0.507381290 -0.200468430 0.548757400 C7 C 0.612551210 0.123432430 0.596556060 C8 C 0.493221440 -0.068281580 0.643975450 C9 C 0.608490660 0.427362340 0.466727000 C10 C 0.574417170 -0.059920110 0.541117860 C11 C 0.610753630 0.521970330 0.324005780 C12 C 0.608091060 0.377790290 0.538042230 C13 C 0.737100020 0.161291210 0.567781970 C14 C 0.623343360 -0.010824940 0.504625800 C15 C 0.639849030 0.223578910 0.618274400 C16 C 0.635989920 0.287131830 0.545641050 C17 C 0.832234600 0.160868260 0.636773010 C18 C 0.665268420 0.243315870 0.481557110 C19 C 0.798508360 0.139183610 0.569615180 C20 C 0.641840860 0.079709830 0.532442000 C21 C 0.838770440 0.227656780 0.772170400 C22 C 0.564808190 0.075405400 0.632102260 C23 C 0.740852420 0.226178340 0.697411010 C24 C 0.707862430 0.205061430 0.631915040 C25 C 0.803675110 0.204452840 0.701036110 C26 C 0.927981890 0.159705990 0.704812370 C27 C 0.477022770 -0.163509520 0.610390450 C28 C 0.581796910 0.568742890 0.382584110 C29 C 0.903325300 0.201558090 0.768556460 N1 N 0.554683690 -0.151057820 0.514590030 N2 N 0.638108120 0.431863690 0.333253930 N3 N 0.894063610 0.139562160 0.640510840 H1 H 0.716298230 0.109246390 0.450813540 H2 H 0.575898720 -0.181490200 0.468862290 H3 H 0.688907620 0.256365070 0.361788380 H4 H 0.659104980 0.399920250 0.287994880 H5 H 0.585139330 0.413968310 0.585692450 H6 H 0.645847780 -0.044436310 0.455353470 H7 H 0.617299340 0.257296950 0.667662370 H8 H 0.820984410 0.105537860 0.520336580 H9 H 0.541108630 0.106302830 0.681400930 H10 H 0.720218690 0.259707070 0.747844810 H11 H 0.914405080 0.108375670 0.594461460 H12 H 0.931368730 0.216576150 0.818539630 H13 H 0.560585410 0.640006710 0.373440890 H14 H 0.439775490 -0.204391420 0.636143530 H15 H 0.613924890 0.553096120 0.266616280 H16 H 0.496003630 -0.271069990 0.523020730 H17 H 0.975835830 0.139811710 0.701058640 O1 O 0.466853030 -0.032242180 0.699747770 O2 O 0.814699110 0.265624500 0.828810880 O3 O 0.552357050 0.565247170 0.513876340 #END data_TH1_00828 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,-y,1/2-z 3 -x,1/2+y,1/2-z 4 1/2-x,1/2-y,+z 5 -x,-y,-z 6 1/2-x,+y,1/2+z 7 +x,1/2-y,1/2+z 8 1/2+x,1/2+y,-z _cell_length_a 12.0004 _cell_length_b 26.4507 _cell_length_c 19.6162 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.838047490 0.330332250 0.791075510 C2 C 1.142400950 0.500644290 0.790461060 C3 C 0.742407450 0.330188640 1.003060560 C4 C 0.900379800 0.415497790 0.738256060 C5 C 0.976021400 0.456273890 0.739738300 C6 C 0.519175360 0.328034150 1.042236670 C7 C 0.880321860 0.331263260 0.913389890 C8 C 0.715516170 0.330194620 1.077059690 C9 C 1.062133460 0.457841830 0.788406920 C10 C 0.657535620 0.329117720 0.953559580 C11 C 1.038725020 0.535504620 0.693423640 C12 C 1.071813250 0.418088330 0.835713460 C13 C 0.916567620 0.285036470 0.785886200 C14 C 0.683998410 0.329114800 0.883527380 C15 C 0.996473610 0.332332270 0.881553000 C16 C 0.998060450 0.378261640 0.834344760 C17 C 0.988472760 0.206936060 0.741605180 C18 C 0.911963460 0.377148400 0.785200720 C19 C 0.908843470 0.246103220 0.739522000 C20 C 0.794290740 0.330178430 0.864202080 C21 C 1.159076050 0.166444880 0.792971130 C22 C 0.854337330 0.331262190 0.981719510 C23 C 1.080316310 0.247839380 0.836985450 C24 C 1.002668190 0.286097480 0.835030440 C25 C 1.074629410 0.207538200 0.790282690 C26 C 1.059049690 0.128702470 0.696462200 C27 C 0.596707970 0.329030050 1.092395280 C28 C 1.123313440 0.539320780 0.738845120 C29 C 1.143907400 0.127000420 0.741928800 N1 N 0.547461290 0.328064370 0.974716360 N2 N 0.966687570 0.495455440 0.693259100 N3 N 0.983080940 0.167223900 0.695714190 H1 H 0.771632890 0.329495140 0.753149650 H2 H 0.486867590 0.327298380 0.939209640 H3 H 0.834211830 0.414649900 0.700488970 H4 H 0.905005710 0.494257110 0.658482900 H5 H 1.138982630 0.420418130 0.872528310 H6 H 0.617872220 0.328281330 0.845732260 H7 H 1.062782500 0.333170360 0.919424890 H8 H 0.842674750 0.245279080 0.701754440 H9 H 0.917715010 0.332069130 1.021080370 H10 H 1.147632880 0.247195740 0.873823480 H11 H 0.921362280 0.166869480 0.660928140 H12 H 1.202675320 0.096003860 0.741224650 H13 H 1.178924080 0.571486500 0.737669610 H14 H 0.571675860 0.328980860 1.145361520 H15 H 1.023253020 0.563851380 0.654712810 H16 H 0.430550580 0.327160910 1.052639380 H17 H 1.046444540 0.099752060 0.658177010 O1 O 0.788316610 0.331132410 1.120997890 O2 O 1.234801180 0.166278450 0.835036930 O3 O 1.218016030 0.502711000 0.832509330 #END data_TH1_00829 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,-z _cell_length_a 34.7844 _cell_length_b 13.4906 _cell_length_c 12.2318 _cell_angle_alpha 90.0 _cell_angle_beta 28.746 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.280814910 0.734343800 0.785549270 C2 C 0.569857950 0.947554910 -0.050167140 C3 C 0.111255500 0.886779320 1.002554970 C4 C 0.428584690 0.730601730 0.354089120 C5 C 0.497681980 0.785063450 0.154427810 C6 C 0.007496720 0.783296520 1.124250180 C7 C 0.217322390 0.884718300 0.872055530 C8 C 0.054342280 0.944149360 1.075776430 C9 C 0.497352680 0.889330500 0.159292700 C10 C 0.113084320 0.782522650 0.994411330 C11 C 0.634940410 0.787441910 -0.246195430 C12 C 0.426986990 0.938689830 0.366532040 C13 C 0.261787730 0.774191840 0.946960910 C14 C 0.167295060 0.728876090 0.924746140 C15 C 0.278643370 0.927016620 0.799089000 C16 C 0.359491060 0.885657400 0.561567620 C17 C 0.230126010 0.766713270 1.217215340 C18 C 0.360625750 0.780972350 0.554344450 C19 C 0.246816180 0.718135530 1.076119680 C20 C 0.218538630 0.780034450 0.864649980 C21 C 0.211230040 0.922958190 1.374349500 C22 C 0.164369020 0.936954650 0.940102020 C23 C 0.244300780 0.926158300 1.092205190 C24 C 0.260597440 0.878873470 0.954406200 C25 C 0.228758000 0.870908610 1.226199700 C26 C 0.198422860 0.757502040 1.487764680 C27 C 0.002658830 0.883515350 1.135869510 C28 C 0.638626500 0.887717310 -0.253199010 C29 C 0.196182950 0.857371160 1.504287600 N1 N 0.060744520 0.733350190 1.055964790 N2 N 0.567011120 0.736694250 -0.049776350 N3 N 0.214799320 0.712536780 1.349288050 H1 H 0.281724340 0.653576330 0.779870700 H2 H 0.062155660 0.658749600 1.050013800 H3 H 0.429464100 0.650150670 0.348506400 H4 H 0.567110520 0.662085150 -0.052866410 H5 H 0.428671870 1.018989180 0.364607900 H6 H 0.168222450 0.648425130 0.919062920 H7 H 0.277733800 1.007662240 0.804754120 H8 H 0.247721410 0.637686200 1.070435350 H9 H 0.161465060 1.017223120 0.948217080 H10 H 0.242793920 1.006238910 1.102956470 H11 H 0.215808400 0.637989640 1.342595920 H12 H 0.183042930 0.890727490 1.615421150 H13 H 0.693261720 0.925721700 -0.411288470 H14 H -0.040108810 0.920875120 1.190547640 H15 H 0.685404730 0.741750890 -0.395237320 H16 H -0.030392370 0.737021460 1.168202490 H17 H 0.187407590 0.707594350 1.582943640 O1 O 0.051840870 1.035068700 1.083953180 O2 O 0.209735980 1.013735850 1.384600410 O3 O 0.570761220 1.038497020 -0.049436090 #END data_TH1_00830 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,-z _cell_length_a 9.0805 _cell_length_b 10.4668 _cell_length_c 44.9392 _cell_angle_alpha 56.3929 _cell_angle_beta 25.2058 _cell_angle_gamma 68.1883 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.720675540 0.185796320 0.781395180 C2 C 2.018353330 0.270703030 0.460724390 C3 C -0.137836050 -0.006831150 0.897060860 C4 C 1.334345670 0.135426040 0.667869820 C5 C 1.646096500 0.158616230 0.589651770 C6 C -0.752920020 -0.293309420 1.056506320 C7 C 0.441736140 0.193588980 0.782669040 C8 C -0.423143550 -0.066127500 0.933082580 C9 C 1.690744580 0.245461960 0.543283280 C10 C -0.175384950 -0.092701510 0.942055800 C11 C 2.218641240 0.116602480 0.481597310 C12 C 1.419525690 0.309031900 0.576066460 C13 C 0.739902070 0.362551540 0.759402650 C14 C 0.096848590 -0.035334150 0.907290030 C15 C 0.796661580 0.346760280 0.696932640 C16 C 1.115069840 0.286511900 0.652397920 C17 C 0.742756430 0.601121460 0.754996220 C18 C 1.073597370 0.199071700 0.698323950 C19 C 0.720653580 0.436060660 0.780197590 C20 C 0.400646890 0.106196980 0.828520820 C21 C 0.807508840 0.863793830 0.682354730 C22 C 0.175746240 0.137418590 0.816702020 C23 C 0.802732060 0.611178810 0.688962910 C24 C 0.781187980 0.450085670 0.713510560 C25 C 0.783892320 0.689676170 0.709271020 C26 C 0.744858620 0.838577920 0.751353400 C27 C -0.733678000 -0.216629050 1.016601710 C28 C 2.278248860 0.198845150 0.433883200 C29 C 0.784448680 0.930604750 0.707303710 N1 N -0.484279090 -0.234623570 1.021122400 N2 N 1.913414860 0.096165320 0.557238900 N3 N 0.724258740 0.678688620 0.774898390 H1 H 0.688814790 0.118314250 0.816803130 H2 H -0.510584220 -0.295869520 1.053206540 H3 H 1.302496810 0.068212090 0.703160320 H4 H 1.880894260 0.034057100 0.590525630 H5 H 1.461972670 0.375277970 0.538847730 H6 H 0.065230210 -0.102511270 0.942535880 H7 H 0.828460670 0.414128700 0.661581020 H8 H 0.688892580 0.368805210 0.815471970 H9 H 0.196473170 0.200687990 0.783685150 H10 H 0.834400820 0.682700060 0.653717050 H11 H 0.694818050 0.615090510 0.807621080 H12 H 0.799873220 1.056796210 0.689606390 H13 H 2.522496070 0.212936720 0.374303270 H14 H -0.950711720 -0.266141970 1.046265610 H15 H 2.408586000 0.062410110 0.462693870 H16 H -0.981403780 -0.405203880 1.118556030 H17 H 0.727240680 0.886080120 0.770441150 O1 O -0.395390410 0.006977580 0.894836560 O2 O 0.843283130 0.943072260 0.642472720 O3 O 2.062223910 0.346020370 0.419360330 #END data_TH1_00831 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,1/2+z 3 1/2-x,1/2+y,1/2+z 4 1/2+x,1/2-y,+z _cell_length_a 18.1591 _cell_length_b 24.6973 _cell_length_c 6.9268 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.546884540 0.686197690 0.636963140 C2 C 0.303712300 0.586947410 0.225418490 C3 C 0.547057200 0.843828240 0.368686000 C4 C 0.423490520 0.633672970 0.646164790 C5 C 0.365325670 0.610005020 0.540981340 C6 C 0.546923260 0.938429790 0.588175440 C7 C 0.547055560 0.746109040 0.354597940 C8 C 0.547138900 0.896785080 0.266536440 C9 C 0.364750370 0.611768620 0.337887620 C10 C 0.546922610 0.841164620 0.571659580 C11 C 0.250625020 0.561333620 0.538133430 C12 C 0.423122360 0.637530340 0.240835160 C13 C 0.614053120 0.658611870 0.547755560 C14 C 0.546857390 0.790724090 0.667007660 C15 C 0.547120890 0.690015690 0.261651810 C16 C 0.479935500 0.660654010 0.343255970 C17 C 0.728612030 0.610060930 0.542551390 C18 C 0.479845560 0.658595090 0.547173380 C19 C 0.670299230 0.633708100 0.647229940 C20 C 0.546924990 0.744002560 0.558508010 C21 C 0.790642190 0.587031510 0.227526800 C22 C 0.547122290 0.795375900 0.261784180 C23 C 0.671175850 0.637566510 0.241910630 C24 C 0.614219150 0.660670370 0.343837560 C25 C 0.729443880 0.611826900 0.339465400 C26 C 0.843337750 0.561417310 0.540695590 C27 C 0.547055110 0.943825480 0.393588210 C28 C 0.246729090 0.561608080 0.342866400 C29 C 0.847481790 0.561697280 0.345464470 N1 N 0.546856300 0.888915410 0.676474400 N2 N 0.307797820 0.584636170 0.636094800 N3 N 0.786032720 0.584707550 0.638163300 H1 H 0.546783550 0.684599310 0.794292350 H2 H 0.546761100 0.886914270 0.821693880 H3 H 0.423410240 0.632091440 0.802877690 H4 H 0.308320010 0.583424780 0.781419020 H5 H 0.421053960 0.638204510 0.084452760 H6 H 0.546756590 0.789112280 0.823716690 H7 H 0.547218390 0.691615340 0.104560960 H8 H 0.670184360 0.632126260 0.803942650 H9 H 0.547228990 0.798802450 0.105767070 H10 H 0.673439770 0.638242300 0.085546930 H11 H 0.785325380 0.583492170 0.783481810 H12 H 0.893546100 0.542924710 0.272548310 H13 H 0.200765610 0.542823270 0.269553710 H14 H 0.547099620 0.983572510 0.328043570 H15 H 0.208831210 0.542705650 0.627786360 H16 H 0.546860120 0.972897500 0.684874020 H17 H 0.885026230 0.542798390 0.630708320 O1 O 0.547236740 0.899956220 0.089687870 O2 O 0.792381310 0.588160980 0.050421630 O3 O 0.302197730 0.588075430 0.048298880 #END data_TH1_00832 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,1/2+y,1/2-z 4 1/2-x,-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,1/2-y,1/2+z 8 1/2+x,+y,1/2-z _cell_length_a 34.1348 _cell_length_b 10.8792 _cell_length_c 13.4608 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.148101700 0.749114590 0.014585120 C2 C 0.001415370 0.917174060 0.184315910 C3 C 0.110782390 0.400965880 -0.106135590 C4 C 0.095844960 0.920250810 0.032695930 C5 C 0.060072360 0.957785250 0.075391730 C6 C 0.126731720 0.336120570 -0.302353170 C7 C 0.115733510 0.548478930 0.027379840 C8 C 0.097040780 0.279440020 -0.142776060 C9 C 0.039167330 0.878600860 0.138852730 C10 C 0.131408310 0.482004430 -0.168647290 C11 C 0.010334960 1.112312720 0.095730760 C12 C 0.054459040 0.761147930 0.159209090 C13 C 0.171702840 0.711973870 0.106218080 C14 C 0.144305900 0.597010320 -0.133109860 C15 C 0.110029560 0.601009480 0.131629340 C16 C 0.089367780 0.724356410 0.117601360 C17 C 0.226904720 0.706562660 0.216722260 C18 C 0.110070110 0.804775230 0.054002430 C19 C 0.209187200 0.749579630 0.128717020 C20 C 0.136419560 0.628997540 -0.036169810 C21 C 0.225028480 0.580435660 0.373734560 C22 C 0.103169320 0.436266380 -0.007432140 C23 C 0.168373360 0.589616500 0.255711710 C24 C 0.151035400 0.631502730 0.169847460 C25 C 0.206645910 0.626402420 0.280727310 C26 C 0.282527560 0.702447420 0.326325570 C27 C 0.106773880 0.253983020 -0.246173270 C28 C -0.011205420 1.040719050 0.157315490 C29 C 0.264679240 0.625287600 0.391032110 N1 N 0.138855660 0.447012600 -0.265747210 N2 N 0.044946330 1.073305320 0.055477000 N3 N 0.264566940 0.742596680 0.241528720 H1 H 0.164060400 0.811197770 -0.034482950 H2 H 0.153619390 0.505140940 -0.310345500 H3 H 0.111749770 0.982060130 -0.016185970 H4 H 0.059952400 1.129810220 0.010043800 H5 H 0.037661010 0.702371670 0.208341410 H6 H 0.160202870 0.658879770 -0.181958550 H7 H 0.094093260 0.539016920 0.180616910 H8 H 0.225076150 0.811413340 0.079822090 H9 H 0.087226580 0.371816160 0.038799490 H10 H 0.153564810 0.527842820 0.306528210 H11 H 0.279008560 0.799957680 0.195622360 H12 H 0.279669160 0.595148390 0.457496800 H13 H -0.038477510 1.074217030 0.187975380 H14 H 0.097576610 0.166990810 -0.277296320 H15 H 0.001436090 1.204321470 0.074842920 H16 H 0.134226910 0.318832240 -0.379287250 H17 H 0.311966510 0.736731370 0.337920460 O1 O 0.079005270 0.207515490 -0.089439920 O2 O 0.207853260 0.510470100 0.430489150 O3 O -0.017254000 0.849459870 0.239806100 #END data_TH1_00833 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,+y,1/2-z 4 1/2-x,1/2-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,-y,1/2+z 8 1/2+x,1/2+y,1/2-z _cell_length_a 11.0848 _cell_length_b 16.1698 _cell_length_c 30.6588 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.323421340 0.521953490 0.366389150 C2 C 0.502567060 0.677600890 0.524021830 C3 C 0.199108160 0.737669470 0.296863750 C4 C 0.496172680 0.541755920 0.422298560 C5 C 0.536490050 0.580820980 0.460744740 C6 C 0.267075780 0.767474290 0.210749910 C7 C 0.208585610 0.651194790 0.361011030 C8 C 0.152819180 0.813279430 0.274905530 C9 C 0.461041840 0.636043330 0.483442610 C10 C 0.275575710 0.682054750 0.274890110 C11 C 0.692784820 0.602359540 0.513948880 C12 C 0.344523800 0.651832120 0.467234650 C13 C 0.206379840 0.481419430 0.381719140 C14 C 0.318920500 0.610541110 0.296030020 C15 C 0.182211280 0.623774190 0.407730350 C16 C 0.305023520 0.613763690 0.429715450 C17 C 0.061927610 0.372361870 0.391666180 C18 C 0.381694320 0.558433860 0.407236350 C19 C 0.173765310 0.400131180 0.375370120 C20 C 0.285313990 0.595846280 0.338570930 C21 C -0.133511400 0.398200720 0.431426260 C22 C 0.166363490 0.720959900 0.340325590 C23 C 0.020492100 0.509492600 0.420068410 C24 C 0.129609340 0.536705440 0.404184130 C25 C -0.015358500 0.426778350 0.414094910 C26 C -0.081476900 0.262245070 0.401249870 C27 C 0.193335180 0.823412100 0.229997250 C28 C 0.624830630 0.656057200 0.537314650 C29 C -0.159933960 0.311332930 0.423083970 N1 N 0.307647510 0.698665020 0.232120940 N2 N 0.651119810 0.565419710 0.476767850 N3 N 0.026400550 0.290998950 0.385833150 H1 H 0.382618290 0.479273670 0.349058060 H2 H 0.362369960 0.658786240 0.216460520 H3 H 0.555109570 0.499241420 0.405024760 H4 H 0.704954770 0.525888540 0.460473020 H5 H 0.288657620 0.694653510 0.485457500 H6 H 0.377887350 0.568011430 0.278779910 H7 H 0.123107830 0.666394670 0.425033450 H8 H 0.232747410 0.357636250 0.358103090 H9 H 0.107373810 0.764979280 0.356333060 H10 H -0.041033560 0.549828910 0.437466850 H11 H 0.081842100 0.252169900 0.369774620 H12 H -0.244611720 0.286747560 0.434874700 H13 H 0.660369290 0.684280200 0.566603010 H14 H 0.162773980 0.877253630 0.212220530 H15 H 0.783777440 0.585597710 0.523315830 H16 H 0.298112850 0.773954430 0.177423850 H17 H -0.099537330 0.197576630 0.394745290 O1 O 0.086090970 0.862531680 0.293510710 O2 O -0.202174140 0.444696150 0.451056150 O3 O 0.438154630 0.725962550 0.544271060 #END data_TH1_00834 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 6.9137 _cell_length_b 17.9016 _cell_length_c 31.1708 _cell_angle_alpha 90.0 _cell_angle_beta 126.1995 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.276002520 0.050169240 0.191869570 C2 C 1.194486910 0.048793120 0.399305120 C3 C 0.380769210 -0.134842520 0.118926130 C4 C 0.516557760 0.049767360 0.294442480 C5 C 0.743222960 0.049423010 0.344140060 C6 C 0.046263820 -0.249977640 0.068754650 C7 C 0.504238550 -0.018208440 0.167181970 C8 C 0.428494820 -0.196860440 0.094612300 C9 C 0.954457950 0.049151560 0.347124470 C10 C 0.171764320 -0.133858900 0.116828540 C11 C 0.978578810 0.048986510 0.439607440 C12 C 0.936547900 0.049220830 0.299746560 C13 C 0.295588010 0.118235530 0.165084320 C14 C 0.128322900 -0.074761050 0.140012700 C15 C 0.663717620 0.049663920 0.196299950 C16 C 0.715476500 0.049553650 0.251206570 C17 C 0.177056630 0.234579290 0.117612200 C18 C 0.504742690 0.049829330 0.248767800 C19 C 0.131921590 0.175561860 0.140545910 C20 C 0.293628500 -0.017896700 0.164792030 C21 C 0.435613100 0.296955890 0.095674540 C22 C 0.546334450 -0.075932910 0.144529960 C23 C 0.549965720 0.175648690 0.145073290 C24 C 0.506204620 0.117999160 0.167475840 C25 C 0.386094520 0.235022420 0.119718090 C26 C 0.054868980 0.351083560 0.070024060 C27 C 0.243466110 -0.254307200 0.069367370 C28 C 1.188448770 0.048715140 0.445259030 C29 C 0.252203030 0.354904830 0.070660160 N1 N 0.009163290 -0.191911000 0.091606050 N2 N 0.761411200 0.049336120 0.390832040 N3 N 0.016103150 0.293080860 0.092628870 H1 H 0.113474310 0.050377560 0.190012530 H2 H -0.140266850 -0.191092940 0.090151520 H3 H 0.354622870 0.049972610 0.292574850 H4 H 0.610033450 0.049526460 0.388602800 H5 H 1.102485530 0.048998130 0.303393810 H6 H -0.033542340 -0.074530130 0.138172800 H7 H 0.826000680 0.049449800 0.198154440 H8 H -0.029958990 0.175749850 0.138699980 H9 H 0.705447800 -0.078331350 0.145462630 H10 H 0.709150560 0.177632920 0.146018640 H11 H -0.133353750 0.292649110 0.091168180 H12 H 0.277742220 0.401533730 0.052420970 H13 H 1.357405970 0.048437910 0.484402960 H14 H 0.267684240 -0.300979990 0.050937700 H15 H 0.970527020 0.048943940 0.473272690 H16 H -0.093076690 -0.292108980 0.050196150 H17 H -0.083281150 0.393593970 0.051635630 O1 O 0.609682320 -0.198741030 0.096034210 O2 O 0.616790560 0.298348630 0.097080810 O3 O 1.380736570 0.048528710 0.402740700 #END data_TH1_00835 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 11.0972 _cell_length_b 17.5487 _cell_length_c 14.8588 _cell_angle_alpha 90.0 _cell_angle_beta 103.2736 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.605901510 0.809715310 0.309679740 C2 C 0.572345990 0.936246340 0.663665620 C3 C 0.222928970 0.750390160 0.200613880 C4 C 0.652898490 0.920156320 0.428197010 C5 C 0.642881660 0.948991090 0.514752060 C6 C 0.097299240 0.795623390 0.024148340 C7 C 0.410931980 0.748847280 0.320861930 C8 C 0.090982800 0.727891650 0.167471860 C9 C 0.583461800 0.906430260 0.572243460 C10 C 0.283745590 0.793558490 0.144565370 C11 C 0.683141540 1.049233030 0.628067640 C12 C 0.534017620 0.834528550 0.542164150 C13 C 0.667534690 0.732583750 0.336518890 C14 C 0.408894130 0.814564220 0.176695420 C15 C 0.495615620 0.729921500 0.414638890 C16 C 0.543703110 0.806296360 0.457706700 C17 C 0.815890600 0.632192990 0.341164840 C18 C 0.603612420 0.849616800 0.400642600 C19 C 0.770442120 0.704930410 0.310269520 C20 C 0.470913350 0.792202350 0.263875870 C21 C 0.804221160 0.511627520 0.430986410 C22 C 0.288783450 0.728394600 0.289385860 C23 C 0.652153740 0.618218200 0.423639440 C24 C 0.607662200 0.689196750 0.393547390 C25 C 0.757137090 0.588405390 0.397980820 C26 C 0.965425840 0.532367520 0.344863580 C27 C 0.033416360 0.754194270 0.074502030 C28 C 0.627212980 1.011251440 0.686624900 C29 C 0.913318080 0.487374980 0.399573710 N1 N 0.218695780 0.815123200 0.057237230 N2 N 0.691424110 1.019739240 0.544528630 N3 N 0.919180140 0.602702460 0.316018280 H1 H 0.652127900 0.843166230 0.265679630 H2 H 0.262395520 0.846008880 0.017249640 H3 H 0.698932660 0.953458310 0.384347000 H4 H 0.733895420 1.050096500 0.503277770 H5 H 0.488834210 0.803185660 0.588019560 H6 H 0.454976940 0.847883750 0.132892290 H7 H 0.449450430 0.696524120 0.458569550 H8 H 0.816460430 0.738262570 0.266436410 H9 H 0.239330000 0.695189760 0.330827380 H10 H 0.609031670 0.583097350 0.467423620 H11 H 0.961073280 0.634131900 0.275359570 H12 H 0.952081750 0.431988620 0.421234640 H13 H 0.622146520 1.036116680 0.752256340 H14 H -0.062574500 0.739679900 0.046386310 H15 H 0.724430670 1.104989650 0.643932460 H16 H 0.056106230 0.815661340 -0.045024910 H17 H 1.046479160 0.515324570 0.320843290 O1 O 0.036315130 0.690283990 0.215304960 O2 O 0.754272000 0.472562840 0.480538950 O3 O 0.520849090 0.900018910 0.714774090 #END data_TH1_00836 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,+y,1/2-z 4 1/2-x,1/2-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,-y,1/2+z 8 1/2+x,1/2+y,1/2-z _cell_length_a 14.528 _cell_length_b 16.6893 _cell_length_c 20.4146 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.172455670 0.918918080 0.839405370 C2 C -0.034428700 1.214072740 0.867779500 C3 C 0.448234460 1.010146480 0.863342130 C4 C 0.039809800 0.997309530 0.894876240 C5 C -0.008811520 1.070116550 0.900394860 C6 C 0.571249750 0.940574300 0.951352430 C7 C 0.297415790 1.012540190 0.813591410 C8 C 0.542232800 1.044711860 0.869046890 C9 C 0.016336780 1.136985140 0.862384270 C10 C 0.421410030 0.943771940 0.901350670 C11 C -0.130603470 1.146718620 0.949829080 C12 C 0.090840950 1.130249830 0.818678880 C13 C 0.166436940 0.902518350 0.765910080 C14 C 0.332100260 0.911477750 0.895532710 C15 C 0.220324160 1.041632180 0.768600230 C16 C 0.138376770 1.059239050 0.813229800 C17 C 0.137456010 0.826440320 0.668219800 C18 C 0.112408150 0.992539550 0.851683110 C19 C 0.139176460 0.831761720 0.737139960 C20 C 0.271357440 0.945869220 0.852046420 C21 C 0.161634460 0.887460910 0.556589440 C22 C 0.384613490 1.043977640 0.819333050 C23 C 0.190709550 0.963865500 0.660148450 C24 C 0.192435650 0.969167090 0.727407750 C25 C 0.163174070 0.892364580 0.629311250 C26 C 0.108024660 0.749153110 0.571024880 C27 C 0.601399170 1.004268990 0.916280350 C28 C -0.109987270 1.213215540 0.914738740 C29 C 0.131884490 0.810256880 0.530798510 N1 N 0.484169010 0.910608470 0.944619780 N2 N -0.082146920 1.076930100 0.943374570 N3 N 0.110397960 0.756150940 0.637735540 H1 H 0.152391880 0.867478080 0.869088900 H2 H 0.464828840 0.863117240 0.971766760 H3 H 0.019849320 0.946057680 0.924435560 H4 H -0.100018460 1.029009260 0.970526730 H5 H 0.108484010 1.182811190 0.790121850 H6 H 0.312084720 0.860240220 0.925089860 H7 H 0.240361930 1.092996560 0.738965600 H8 H 0.119201570 0.780533090 0.766721240 H9 H 0.407384310 1.095026000 0.790779170 H10 H 0.210098390 1.013520940 0.628823100 H11 H 0.092025460 0.709054870 0.665671580 H12 H 0.129292120 0.802853210 0.478198400 H13 H -0.149629300 1.267539630 0.920954430 H14 H 0.670703790 1.026584100 0.922721510 H15 H -0.186479690 1.144940010 0.984928470 H16 H 0.614200150 0.909762730 0.986658930 H17 H 0.085754560 0.691378540 0.552769020 O1 O 0.566922890 1.102575520 0.836352160 O2 O 0.183830510 0.944263630 0.521812090 O3 O -0.013544120 1.273058000 0.835081050 #END data_TH1_00837 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 -x,-y,-z 4 +x,-y,1/2+z _cell_length_a 6.9176 _cell_length_b 18.3046 _cell_length_c 52.8891 _cell_angle_alpha 90.0 _cell_angle_beta 147.0711 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.281730710 0.741481010 0.974655750 C2 C 1.772621650 0.818156500 1.147470440 C3 C 0.376817330 0.538196530 0.944387640 C4 C 0.811201370 0.780750070 1.060996650 C5 C 1.174829000 0.799072440 1.102373300 C6 C 0.034085760 0.411831060 0.923235120 C7 C 0.507450120 0.666285480 0.964572330 C8 C 0.421329760 0.470043730 0.934303340 C9 C 1.388849440 0.798926180 1.104035910 C10 C 0.166733580 0.539353360 0.943345950 C11 C 1.678823380 0.835503920 1.182693800 C12 C 1.234923470 0.780201910 1.063767430 C13 C 0.148756550 0.794603430 0.939886610 C14 C 0.126338710 0.604292820 0.952959370 C15 C 0.671549460 0.740788490 0.976816940 C16 C 0.880074620 0.762301410 1.023353780 C17 C -0.231008960 0.885508750 0.879684950 C18 C 0.668107780 0.762666530 1.022152780 C19 C -0.143888910 0.839476740 0.909707710 C20 C 0.295704450 0.666703280 0.963406050 C21 C -0.111704510 0.933999140 0.848988780 C22 C 0.546560930 0.602854200 0.955178140 C23 C 0.275010010 0.839223570 0.911715240 C24 C 0.360430320 0.794256990 0.941041060 C25 C -0.022438190 0.885694430 0.880484540 C26 C -0.614835720 0.976537230 0.819372520 C27 C 0.232110700 0.407001900 0.923648360 C28 C 1.899200120 0.836427650 1.186633050 C29 C -0.425578180 0.979368290 0.818382510 N1 N 0.000023900 0.475637450 0.932717450 N2 N 1.327068890 0.817505390 1.142059690 N3 N -0.523593710 0.931294150 0.848910270 H1 H 0.118324950 0.741768100 0.973750510 H2 H -0.150173750 0.476590300 0.931991090 H3 H 0.648344620 0.781026990 1.060080340 H4 H 1.173438870 0.817570210 1.140791870 H5 H 1.406812030 0.780597340 1.066184310 H6 H -0.036398730 0.604604550 0.952061910 H7 H 0.834716210 0.740496220 0.977722070 H8 H -0.306611370 0.839745850 0.908812670 H9 H 0.706396480 0.600160260 0.955693610 H10 H 0.430132290 0.840648550 0.911476290 H11 H -0.672460760 0.931071410 0.848396930 H12 H -0.504583690 1.015741700 0.794604470 H13 H 2.176318300 0.850902460 1.219266060 H14 H 0.253869360 0.355719520 0.915998270 H15 H 1.768013740 0.848921340 1.211397170 H16 H -0.108349180 0.365597450 0.915399320 H17 H -0.848697860 1.009822480 0.796903460 O1 O 0.603440780 0.467917940 0.935048230 O2 O 0.066752310 0.934940020 0.849149090 O3 O 1.963671040 0.818324480 1.149625400 #END data_TH1_00838 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,+y,1/2-z 4 1/2-x,1/2-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,-y,1/2+z 8 1/2+x,1/2+y,1/2-z _cell_length_a 48.7649 _cell_length_b 6.9238 _cell_length_c 28.6354 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.419138140 0.254746120 0.832326100 C2 C 0.482287270 0.642747260 0.688620230 C3 C 0.341485050 0.544741560 0.815286360 C4 C 0.451017950 0.233395110 0.760172270 C5 C 0.466125250 0.332954100 0.725774710 C6 C 0.292710780 0.338445810 0.805855410 C7 C 0.390653810 0.545289970 0.825468060 C8 C 0.315464920 0.654183100 0.809546820 C9 C 0.466429680 0.536179150 0.724723810 C10 C 0.341665340 0.341483880 0.815984230 C11 C 0.495747660 0.324524700 0.658659970 C12 C 0.451420850 0.639064450 0.758530590 C13 C 0.430487260 0.342749640 0.877267370 C14 C 0.366459670 0.239189930 0.821454130 C15 C 0.419361520 0.630428960 0.831143580 C16 C 0.436663570 0.542138030 0.792127380 C17 C 0.449755720 0.345757430 0.954438650 C18 C 0.436532670 0.338022440 0.792792480 C19 C 0.439898290 0.242094510 0.915521790 C20 C 0.390548670 0.341173520 0.826112530 C21 C 0.460341780 0.659905570 0.995108400 C22 C 0.366434440 0.644888230 0.820128110 C23 C 0.440244630 0.647802920 0.914663530 C24 C 0.430614940 0.546868780 0.876650220 C25 C 0.449995640 0.549030730 0.954273250 C26 C 0.469044040 0.345412090 1.031732960 C27 C 0.291110100 0.533699140 0.804890980 C28 C 0.496904550 0.519588990 0.655694100 C29 C 0.469836500 0.540759200 1.033827240 N1 N 0.317080380 0.243326070 0.811209880 N2 N 0.480909910 0.232094740 0.692453370 N3 N 0.459361940 0.248947240 0.993469820 H1 H 0.419043530 0.097261400 0.832820390 H2 H 0.317257260 0.097890150 0.811719840 H3 H 0.450917470 0.076529580 0.760676300 H4 H 0.480661710 0.086687900 0.693269640 H5 H 0.452071820 0.795389010 0.756769790 H6 H 0.366375360 0.082323260 0.821948400 H7 H 0.419454300 0.787675450 0.830647560 H8 H 0.439799530 0.085227750 0.916004080 H9 H 0.365602920 0.801314850 0.819449530 H10 H 0.440699940 0.804280300 0.915629550 H11 H 0.459171070 0.103496940 0.993512580 H12 H 0.477613780 0.612864590 1.064603640 H13 H 0.508827590 0.588450130 0.628545080 H14 H 0.271517540 0.604721090 0.800600180 H15 H 0.506470070 0.230679130 0.634523830 H16 H 0.274844790 0.246561170 0.802451800 H17 H 0.476006690 0.254509190 1.060143610 O1 O 0.314881540 0.831396210 0.808837630 O2 O 0.460711690 0.837157300 0.995645140 O3 O 0.482804260 0.819884580 0.687109090 #END data_TH1_00839 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,+z 3 1/4-x,1/4+y,1/4+z 4 1/4+x,1/4-y,1/4+z 5 +x,1/2+y,1/2+z 6 -x,1/2-y,1/2+z 7 1/4-x,3/4+y,3/4+z 8 1/4+x,3/4-y,3/4+z 9 1/2+x,+y,1/2+z 10 1/2-x,-y,1/2+z 11 3/4-x,1/4+y,3/4+z 12 3/4+x,1/4-y,3/4+z 13 1/2+x,1/2+y,+z 14 1/2-x,1/2-y,+z 15 3/4-x,3/4+y,1/4+z 16 3/4+x,3/4-y,1/4+z _cell_length_a 47.1394 _cell_length_b 22.8853 _cell_length_c 10.2844 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.706414040 0.570236460 0.704786330 C2 C 0.687443540 0.601540670 0.151996020 C3 C 0.795779830 0.609861290 0.724311880 C4 C 0.677372020 0.617290620 0.518415690 C5 C 0.673437220 0.623816600 0.383284880 C6 C 0.817111610 0.690075830 0.903317430 C7 C 0.755693790 0.558544760 0.632884980 C8 C 0.826823980 0.621381190 0.725605730 C9 C 0.691388650 0.594993510 0.294708520 C10 C 0.777423430 0.638628280 0.811218460 C11 C 0.647473360 0.665945860 0.205156740 C12 C 0.713380080 0.559480170 0.342845700 C13 C 0.705635940 0.503862210 0.720163460 C14 C 0.748020300 0.627360240 0.809143100 C15 C 0.739887840 0.516493930 0.543110210 C16 C 0.717252870 0.553061660 0.474701030 C17 C 0.691204540 0.411641690 0.809791970 C18 C 0.699074040 0.582246840 0.562602950 C19 C 0.689441670 0.473142030 0.808172030 C20 C 0.737493490 0.587728650 0.720694560 C21 C 0.711261460 0.317157780 0.723673370 C22 C 0.784386110 0.569595550 0.635054610 C23 C 0.725510550 0.414605720 0.634066350 C24 C 0.723818390 0.474632230 0.632350140 C25 C 0.709225570 0.381998100 0.722870250 C26 C 0.676458040 0.319772340 0.901009710 C27 C 0.835910350 0.663927710 0.822483560 C28 C 0.663968110 0.639472250 0.114836750 C29 C 0.693347730 0.288605370 0.820133090 N1 N 0.788697830 0.678232500 0.898943380 N2 N 0.651817840 0.658747390 0.335625700 N3 N 0.675205900 0.379436700 0.897084010 H1 H 0.692382740 0.592767340 0.772560000 H2 H 0.775524310 0.698765420 0.961039610 H3 H 0.663401150 0.639726700 0.585956920 H4 H 0.638999430 0.679332660 0.399180390 H5 H 0.726833860 0.537892330 0.272140500 H6 H 0.734035950 0.649792490 0.876632160 H7 H 0.753899280 0.494001000 0.475438510 H8 H 0.675468980 0.495598130 0.875672360 H9 H 0.799078660 0.548176540 0.569459830 H10 H 0.739176600 0.390488080 0.568448210 H11 H 0.662325800 0.400738100 0.959191690 H12 H 0.693871770 0.241422690 0.825636910 H13 H 0.659992050 0.646038920 0.012299880 H14 H 0.858265860 0.674229700 0.828333940 H15 H 0.629939300 0.694264320 0.179411640 H16 H 0.823463460 0.721785080 0.975887620 H17 H 0.663005370 0.299331480 0.973271120 O1 O 0.843175970 0.596756620 0.650603870 O2 O 0.726853490 0.290506870 0.648701540 O3 O 0.702876080 0.576789500 0.073203280 #END data_TH1_00840 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,-y,1/2-z 3 -x,1/2+y,1/2-z 4 1/2-x,1/2-y,+z 5 -x,-y,-z 6 1/2-x,+y,1/2+z 7 +x,1/2-y,1/2+z 8 1/2+x,1/2+y,-z _cell_length_a 16.282 _cell_length_b 36.7907 _cell_length_c 13.4927 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.047913510 0.121184700 0.221704910 C2 C -0.256387990 0.089564530 0.427791990 C3 C 0.208213710 0.043965330 0.364765920 C4 C -0.107184240 0.105796400 0.214295960 C5 C -0.179944350 0.098210280 0.267054940 C6 C 0.306906120 -0.003172290 0.255323230 C7 C 0.107653680 0.092209920 0.368674240 C8 C 0.262002110 0.018053590 0.418997980 C9 C -0.180035270 0.097529280 0.371353610 C10 C 0.206796530 0.044853150 0.260493130 C11 C -0.324038420 0.083852140 0.266025160 C12 C -0.106379120 0.104531640 0.422469910 C13 C 0.073993430 0.157439600 0.267044860 C14 C 0.155560570 0.069541540 0.209837780 C15 C 0.049385470 0.120085230 0.414474320 C16 C -0.035306250 0.111939210 0.371100540 C17 C 0.117965940 0.219738940 0.268900740 C18 C -0.036058500 0.112541790 0.266364210 C19 C 0.095206480 0.188361680 0.215550620 C20 C 0.106819150 0.092822400 0.263939750 C21 C 0.142924730 0.252450590 0.430264320 C22 C 0.157702150 0.068096410 0.417988910 C23 C 0.097033280 0.187512910 0.423728410 C24 C 0.074807660 0.156862680 0.371782030 C25 C 0.119031180 0.219527590 0.373205790 C26 C 0.162003540 0.282133530 0.269036060 C27 C 0.311188910 -0.005424890 0.355384380 C28 C -0.328327490 0.082780090 0.366231710 C29 C 0.164312020 0.283748960 0.369283030 N1 N 0.256571140 0.021071770 0.208317490 N2 N -0.252518240 0.091300170 0.216953400 N3 N 0.139652520 0.251283150 0.219382290 H1 H 0.047297060 0.121643910 0.140896720 H2 H 0.255460000 0.021754420 0.133711260 H3 H -0.107770720 0.106255370 0.133804810 H4 H -0.252310570 0.091799510 0.142324760 H5 H -0.108484710 0.103800790 0.502744910 H6 H 0.154926100 0.070008610 0.129347440 H7 H 0.050002030 0.119623780 0.495160200 H8 H 0.094591310 0.188809240 0.135059300 H9 H 0.160211980 0.066734550 0.498185830 H10 H 0.098481350 0.188230860 0.504025430 H11 H 0.138847980 0.251373070 0.144747480 H12 H 0.182264820 0.308562740 0.406406730 H13 H -0.385839400 0.076807250 0.402887290 H14 H 0.351624710 -0.024899620 0.390378630 H15 H -0.376821290 0.078890820 0.219070310 H16 H 0.342970550 -0.020382950 0.206861810 H17 H 0.177675820 0.305101070 0.222505780 O1 O 0.264095160 0.016853950 0.509878430 O2 O 0.144262680 0.252808070 0.521219030 O3 O -0.257719180 0.088834030 0.518730350 #END data_TH1_00841 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,+z 3 1/4-x,1/4+y,1/4+z 4 1/4+x,1/4-y,1/4+z 5 +x,1/2+y,1/2+z 6 -x,1/2-y,1/2+z 7 1/4-x,3/4+y,3/4+z 8 1/4+x,3/4-y,3/4+z 9 1/2+x,+y,1/2+z 10 1/2-x,-y,1/2+z 11 3/4-x,1/4+y,3/4+z 12 3/4+x,1/4-y,3/4+z 13 1/2+x,1/2+y,+z 14 1/2-x,1/2-y,+z 15 3/4-x,3/4+y,1/4+z 16 3/4+x,3/4-y,1/4+z _cell_length_a 34.8107 _cell_length_b 51.712 _cell_length_c 6.9157 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.202820030 0.083042410 0.241917070 C2 C 0.330800120 0.033063030 -0.143544790 C3 C 0.108446380 0.046504310 -0.056051740 C4 C 0.266855330 0.057727650 0.264788790 C5 C 0.297492060 0.045770350 0.165829740 C6 C 0.047964600 0.023695380 0.145674700 C7 C 0.168775230 0.069570550 -0.051759690 C8 C 0.076858270 0.034261920 -0.168178670 C9 C 0.298638320 0.045610300 -0.037604260 C10 C 0.108038490 0.046660040 0.147453210 C11 C 0.357038800 0.022227250 0.175658590 C12 C 0.268734180 0.057566780 -0.141307430 C13 C 0.203425790 0.110244640 0.155824900 C14 C 0.138142360 0.058328710 0.252303930 C15 C 0.204259370 0.083011660 -0.134168140 C16 C 0.238809140 0.069245530 -0.044967490 C17 C 0.203876060 0.156681250 0.156235710 C18 C 0.238007640 0.069270320 0.159366300 C19 C 0.203256450 0.133078740 0.258269860 C20 C 0.168013570 0.069594180 0.152576970 C21 C 0.205316460 0.181719990 -0.156401960 C22 C 0.139367810 0.058173650 -0.153855020 C23 C 0.204813970 0.133297690 -0.147854470 C24 C 0.204207950 0.110243170 -0.048511740 C25 C 0.204658350 0.156950290 -0.047234230 C26 C 0.204306070 0.203183540 0.160007640 C27 C 0.046604470 0.022876920 -0.049956670 C28 C 0.359877120 0.021387700 -0.019565640 C29 C 0.205069900 0.204797570 -0.035428590 N1 N 0.077570860 0.035160150 0.243301220 N2 N 0.326956730 0.033983120 0.267493820 N3 N 0.203720740 0.179988190 0.254866200 H1 H 0.202215870 0.083054220 0.399570360 H2 H 0.077337520 0.035294400 0.388918790 H3 H 0.266241760 0.057743120 0.421821860 H4 H 0.326076920 0.034119470 0.413048640 H5 H 0.270456570 0.057108430 -0.297773340 H6 H 0.137552790 0.058345060 0.409339460 H7 H 0.204861220 0.082997980 -0.291583160 H8 H 0.202651990 0.133083710 0.415303870 H9 H 0.138831090 0.057729810 -0.310540110 H10 H 0.205419370 0.134161770 -0.304434970 H11 H 0.203160120 0.179750080 0.400453810 H12 H 0.205515970 0.223443450 -0.106237130 H13 H 0.384036820 0.011937150 -0.087943000 H14 H 0.022786030 0.013659570 -0.122987930 H15 H 0.378355550 0.013666790 0.270110360 H16 H 0.025760310 0.015345120 0.235903990 H17 H 0.204112450 0.220111020 0.252254430 O1 O 0.076694950 0.033919830 -0.345649590 O2 O 0.205990470 0.182360920 -0.333795850 O3 O 0.332313160 0.032710840 -0.320852950 #END data_TH1_00842 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,1/2+y,1/2-z 4 1/2-x,-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,1/2-y,1/2+z 8 1/2+x,+y,1/2-z _cell_length_a 22.0988 _cell_length_b 22.8737 _cell_length_c 10.3429 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.228300650 0.476930930 0.803483360 C2 C 0.371395860 0.338827930 1.160762530 C3 C 0.098628980 0.550871090 1.068918290 C4 C 0.333370210 0.448290750 0.894553460 C5 C 0.366590360 0.413979730 0.982808100 C6 C 0.075409560 0.670624910 1.074810810 C7 C 0.153131890 0.469295890 0.977110420 C8 C 0.053330440 0.573328810 1.162919660 C9 C 0.336843000 0.375234920 1.067288290 C10 C 0.129301800 0.588934850 0.984435420 C11 C 0.462537240 0.385222550 1.072219850 C12 C 0.273342060 0.371161860 1.062563460 C13 C 0.191546810 0.430553270 0.731868500 C14 C 0.172161620 0.567157300 0.895672360 C15 C 0.172232420 0.405657100 0.958607890 C16 C 0.240845050 0.404617130 0.976494080 C17 C 0.150762760 0.379344720 0.548873670 C18 C 0.271276670 0.443351050 0.892180040 C19 C 0.186743150 0.424757900 0.599745760 C20 C 0.183614140 0.507993920 0.892800370 C21 C 0.082107160 0.292413130 0.579147230 C22 C 0.111312750 0.490628950 1.063676980 C23 C 0.125975680 0.347511990 0.766267770 C24 C 0.161070090 0.391811570 0.816091560 C25 C 0.120178410 0.340467820 0.631674540 C26 C 0.110412380 0.328708530 0.364234870 C27 C 0.044358540 0.636425030 1.158635460 C28 C 0.436745980 0.347147020 1.156013980 C29 C 0.079842260 0.289870160 0.438429290 N1 N 0.116725800 0.648198170 0.989821190 N2 N 0.429084610 0.417904220 0.987701190 N3 N 0.144967840 0.372308790 0.416461350 H1 H 0.251804190 0.506810560 0.738460090 H2 H 0.138725520 0.675354220 0.929280570 H3 H 0.356763460 0.478059930 0.829771250 H4 H 0.450275430 0.445658280 0.927169740 H5 H 0.251798580 0.340933570 1.128869970 H6 H 0.195584030 0.596903250 0.830885960 H7 H 0.148764360 0.375826040 1.023540300 H8 H 0.210157120 0.454530110 0.535004550 H9 H 0.086936260 0.462482580 1.129987510 H10 H 0.101857830 0.316871430 0.827400410 H11 H 0.166891290 0.400176920 0.357394900 H12 H 0.052872060 0.255857290 0.394202250 H13 H 0.464448310 0.321909690 1.221712730 H14 H 0.011961760 0.655485530 1.224715400 H15 H 0.510995250 0.391984890 1.067275550 H16 H 0.069352570 0.717571170 1.070217840 H17 H 0.109275790 0.327508580 0.259570160 O1 O 0.026125290 0.540851750 1.237400230 O2 O 0.055070160 0.258081110 0.649736520 O3 O 0.346292380 0.304805250 1.235237450 #END data_TH1_00843 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 3/4-y,1/4+x,1/4+z 3 -x,1/2-y,+z 4 1/4+y,1/4-x,1/4+z 5 1/2+x,1/2+y,1/2+z 6 1/4-y,3/4+x,3/4+z 7 1/2-x,-y,1/2+z 8 3/4+y,3/4-x,3/4+z 9 -x,-y,-z 10 1/4+y,3/4-x,3/4-z 11 +x,1/2+y,-z 12 3/4-y,3/4+x,3/4-z 13 1/2-x,1/2-y,1/2-z 14 3/4+y,1/4-x,1/4-z 15 1/2+x,+y,1/2-z 16 1/4-y,1/4+x,1/4-z _cell_length_a 24.4575 _cell_length_b 24.4575 _cell_length_c 18.5564 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.443085590 0.076672280 0.238400900 C2 C 0.546743760 0.096611890 0.518258140 C3 C 0.415412490 -0.097485150 0.233564300 C4 C 0.447781000 0.123610110 0.363357890 C5 C 0.474054390 0.127236210 0.430824200 C6 C 0.313052920 -0.140883420 0.200504060 C7 C 0.473222870 -0.018499420 0.250867760 C8 C 0.408827550 -0.157925460 0.232876780 C9 C 0.518710650 0.093155550 0.447294890 C10 C 0.371156500 -0.062665170 0.217925290 C11 C 0.480901740 0.168908710 0.547862790 C12 C 0.536859000 0.055300710 0.395434230 C13 C 0.490905900 0.084305910 0.186404780 C14 C 0.377869580 -0.005409810 0.218723700 C15 C 0.525534560 0.013208660 0.267513620 C16 C 0.511264650 0.051702970 0.329560250 C17 C 0.540205840 0.122177630 0.086238250 C18 C 0.466466130 0.086171120 0.313703430 C19 C 0.492724770 0.120175550 0.129254400 C20 C 0.428445160 0.016007700 0.235057910 C21 C 0.635403680 0.089824630 0.056391450 C22 C 0.466595430 -0.074371870 0.250059850 C23 C 0.582027830 0.051848890 0.160149530 C24 C 0.535718730 0.049836910 0.202189550 C25 C 0.585116760 0.088075850 0.101373720 C26 C 0.588833920 0.160661820 -0.014338470 C27 C 0.353891780 -0.176627850 0.215023730 C28 C 0.524019440 0.137371500 0.567103510 C29 C 0.633413000 0.129009290 -0.002724660 N1 N 0.320835700 -0.085530370 0.201713690 N2 N 0.456277760 0.164440730 0.481974280 N3 N 0.543361260 0.157783630 0.028357060 H1 H 0.408521720 0.103274300 0.226198420 H2 H 0.289225860 -0.060538740 0.190539350 H3 H 0.413350350 0.150098800 0.351182190 H4 H 0.424315840 0.188783590 0.470075450 H5 H 0.571328990 0.029650650 0.409771040 H6 H 0.343452960 0.021103740 0.206572790 H7 H 0.560043380 -0.013356060 0.279700180 H8 H 0.458288000 0.146664980 0.117111570 H9 H 0.499842600 -0.102283230 0.261849480 H10 H 0.617286200 0.026137730 0.170376850 H11 H 0.511177670 0.182146730 0.017625140 H12 H 0.668770620 0.132237830 -0.037470600 H13 H 0.542618220 0.141880070 0.619647750 H14 H 0.346440560 -0.220204520 0.213635380 H15 H 0.463467830 0.199403400 0.583414670 H16 H 0.271987830 -0.154008140 0.187136520 H17 H 0.586603810 0.189997060 -0.057970870 O1 O 0.446908280 -0.188970450 0.246380520 O2 O 0.674984360 0.060412170 0.068697480 O3 O 0.585732580 0.067245460 0.533650570 #END data_TH1_00844 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,+y,1/2-z 4 1/2-x,1/2-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,-y,1/2+z 8 1/2+x,1/2+y,1/2-z _cell_length_a 15.1399 _cell_length_b 15.0497 _cell_length_c 23.2645 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.717144310 0.761887770 0.731865010 C2 C 0.600778600 0.444354850 0.851091410 C3 C 0.481700720 0.821305190 0.634763100 C4 C 0.698537100 0.675084790 0.827224880 C5 C 0.669446190 0.596839030 0.854662650 C6 C 0.406290970 0.990265540 0.636151540 C7 C 0.596413140 0.721267980 0.666675710 C8 C 0.400531490 0.837060740 0.600246390 C9 C 0.631688370 0.527182910 0.822630710 C10 C 0.520038260 0.889819480 0.667525280 C11 C 0.649987490 0.512303720 0.941467410 C12 C 0.623301910 0.536641300 0.762700670 C13 C 0.780009640 0.724953290 0.686398340 C14 C 0.597021010 0.874133810 0.700089490 C15 C 0.647574770 0.634118980 0.671679820 C16 C 0.651654630 0.612962720 0.735848740 C17 C 0.914538430 0.712006540 0.632362720 C18 C 0.689461090 0.682410420 0.768520100 C19 C 0.865050500 0.753323760 0.676199980 C20 C 0.634247960 0.790653990 0.699387420 C21 C 0.929277010 0.598729600 0.553129710 C22 C 0.521278500 0.736700280 0.634916770 C23 C 0.790654940 0.615277420 0.610914560 C24 C 0.742254870 0.655529010 0.653680420 C25 C 0.877727630 0.642799180 0.599469240 C26 C 1.049872040 0.700195900 0.578781050 C27 C 0.366131830 0.927348910 0.603749030 C28 C 0.613135290 0.442894740 0.913213650 C29 C 1.018439110 0.633340280 0.545606210 N1 N 0.480938490 0.973009700 0.667290830 N2 N 0.677594050 0.587349470 0.913635180 N3 N 1.000239600 0.738955930 0.620997680 H1 H 0.746303790 0.815449450 0.757094890 H2 H 0.508482600 1.021936400 0.690763500 H3 H 0.727583350 0.728453370 0.852339760 H4 H 0.704625670 0.637276150 0.936470340 H5 H 0.593952490 0.481827960 0.739270380 H6 H 0.626089060 0.927465090 0.725226910 H7 H 0.618452780 0.580640990 0.646488950 H8 H 0.894073780 0.806681060 0.701336140 H9 H 0.490158770 0.685379480 0.609250390 H10 H 0.764227180 0.561838420 0.584832940 H11 H 1.026446210 0.788488980 0.644586490 H12 H 1.059339860 0.604038130 0.512538160 H13 H 0.591947130 0.384420610 0.936458190 H14 H 0.307129590 0.943068410 0.579592740 H15 H 0.659711670 0.512421920 0.987594770 H16 H 0.381709990 1.057684950 0.639282900 H17 H 1.115922180 0.726775260 0.573825610 O1 O 0.366095840 0.778186460 0.571416100 O2 O 0.898350990 0.538296060 0.523966720 O3 O 0.567658550 0.382888770 0.823919660 #END data_TH1_00845 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,+z 3 1/4-x,1/4+y,1/4+z 4 1/4+x,1/4-y,1/4+z 5 +x,1/2+y,1/2+z 6 -x,1/2-y,1/2+z 7 1/4-x,3/4+y,3/4+z 8 1/4+x,3/4-y,3/4+z 9 1/2+x,+y,1/2+z 10 1/2-x,-y,1/2+z 11 3/4-x,1/4+y,3/4+z 12 3/4+x,1/4-y,3/4+z 13 1/2+x,1/2+y,+z 14 1/2-x,1/2-y,+z 15 3/4-x,3/4+y,1/4+z 16 3/4+x,3/4-y,1/4+z _cell_length_a 50.4083 _cell_length_b 35.7669 _cell_length_c 6.9169 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.405465620 0.475246440 0.333501060 C2 C 0.453900880 0.348357740 -0.051057640 C3 C 0.328732160 0.474600690 0.057404440 C4 C 0.430707940 0.412336460 0.356654490 C5 C 0.442270240 0.381940020 0.257917640 C6 C 0.281991660 0.476697850 0.272491360 C7 C 0.376627900 0.473819300 0.048026900 C8 C 0.302974960 0.474313480 -0.047382790 C9 C 0.441771430 0.380269910 0.054648680 C10 C 0.329669360 0.475903510 0.260662280 C11 C 0.465679930 0.323385180 0.268023150 C12 C 0.429550040 0.409401390 -0.049113290 C13 C 0.419397300 0.508521220 0.239353190 C14 C 0.354206240 0.476170150 0.358520160 C15 C 0.404275020 0.472823360 -0.042281230 C16 C 0.418254210 0.439089310 0.047010260 C17 C 0.443628490 0.566268380 0.225899330 C18 C 0.418893630 0.440425480 0.251179260 C19 C 0.431632110 0.537565040 0.334900590 C20 C 0.377290470 0.475134460 0.252194620 C21 C 0.455716930 0.595421870 -0.093969860 C22 C 0.352661390 0.473562560 -0.047238310 C23 C 0.430478430 0.535261610 -0.070972000 C24 C 0.418758380 0.507223660 0.035176590 C25 C 0.443133890 0.565312270 0.022507880 C26 C 0.467899650 0.624122460 0.215785250 C27 C 0.279700910 0.475470200 0.077494060 C28 C 0.465883780 0.320073470 0.072965350 C29 C 0.468131460 0.624890200 0.020019780 N1 N 0.306087580 0.476921830 0.363250560 N2 N 0.454305900 0.353226280 0.359642210 N3 N 0.456095010 0.595878540 0.317494660 H1 H 0.405963660 0.476261240 0.491027780 H2 H 0.306804860 0.477853820 0.508677920 H3 H 0.431198930 0.413357660 0.513561730 H4 H 0.454638480 0.354477770 0.505079160 H5 H 0.429494730 0.407285940 -0.205447300 H6 H 0.354711990 0.477180690 0.515426880 H7 H 0.403775900 0.471808420 -0.199569150 H8 H 0.432123120 0.538568700 0.491810860 H9 H 0.351265410 0.472572450 -0.203540820 H10 H 0.430438850 0.535344350 -0.227687910 H11 H 0.456424850 0.596506150 0.463039760 H12 H 0.477635630 0.647630750 -0.056299750 H13 H 0.475042930 0.296119940 0.004757800 H14 H 0.260348530 0.475322250 0.009979120 H15 H 0.474483430 0.302664080 0.362503100 H16 H 0.264931630 0.477569210 0.367599010 H17 H 0.477017140 0.645759530 0.302906620 O1 O 0.301741760 0.473174440 -0.224518300 O2 O 0.455490600 0.595099510 -0.271415280 O3 O 0.453662870 0.346384480 -0.228216640 #END data_TH1_00846 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 14.9998 _cell_length_b 15.9716 _cell_length_c 30.4465 _cell_angle_alpha 90.0 _cell_angle_beta 57.7995 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.190816200 1.157934940 0.055539080 C2 C -0.207923270 1.009531070 0.109320490 C3 C 0.393834280 0.942876170 -0.011341100 C4 C 0.022428540 1.162896870 0.051772620 C5 C -0.073988960 1.124912850 0.065594080 C6 C 0.580704180 0.950980260 -0.108310070 C7 C 0.237141570 1.011159030 0.057062050 C8 C 0.459996380 0.866297530 -0.032009490 C9 C -0.106409920 1.050157160 0.094515310 C10 C 0.424312980 1.018046830 -0.039852540 C11 C -0.232225630 1.125298030 0.063690000 C12 C -0.041193200 1.013686620 0.109504240 C13 C 0.179357700 1.167039990 0.108265160 C14 C 0.360969820 1.090288070 -0.019871810 C15 C 0.132702260 1.019766930 0.109005960 C16 C 0.052938180 1.050668800 0.096047550 C17 C 0.182621480 1.236698900 0.177291720 C18 C 0.084564810 1.125739590 0.066998800 C19 C 0.196759260 1.238843440 0.127659690 C20 C 0.268663180 1.086250430 0.028034130 C21 C 0.136038990 1.159357740 0.259027330 C22 C 0.299067050 0.940713550 0.037500080 C23 C 0.134018950 1.090017350 0.185772730 C24 C 0.147784010 1.091992610 0.137337740 C25 C 0.151198170 1.162375170 0.206643890 C26 C 0.186430330 1.307686230 0.245933110 C27 C 0.555973910 0.876782520 -0.082904160 C28 C -0.267998840 1.053466410 0.091430640 C29 C 0.156343190 1.238325780 0.276142690 N1 N 0.517614150 1.019983010 -0.087906770 N2 N -0.138322240 1.160647560 0.050888000 N3 N 0.199479900 1.307806440 0.197929480 H1 H 0.215179350 1.215852320 0.033123920 H2 H 0.539270560 1.073836590 -0.108240480 H3 H 0.046727310 1.220585620 0.029444350 H4 H -0.114965560 1.214135090 0.030193110 H5 H -0.068383460 0.956140210 0.131736620 H6 H 0.385205630 1.147991890 -0.042185280 H7 H 0.108379480 0.961933510 0.131383630 H8 H 0.221033090 1.296521770 0.105321000 H9 H 0.277819060 0.881898640 0.058480870 H10 H 0.109890360 1.033803320 0.209336480 H11 H 0.221962000 1.360918350 0.176859200 H12 H 0.146703990 1.240226880 0.313954230 H13 H -0.342639410 1.027048830 0.100945430 H14 H 0.607526450 0.823313360 -0.100081490 H15 H -0.275753750 1.158821050 0.050074240 H16 H 0.651645790 0.959962450 -0.146140130 H17 H 0.201864490 1.366899910 0.257987910 O1 O 0.434769470 0.800157820 -0.007750730 O2 O 0.108702500 1.095160950 0.285215470 O3 O -0.237559610 0.944333680 0.134508940 #END data_TH1_00847 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 6.9258 _cell_length_b 18.1247 _cell_length_c 25.6483 _cell_angle_alpha 90.0 _cell_angle_beta 75.7184 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.801957460 0.052975790 0.688701820 C2 C 0.996593780 0.049385830 0.896026450 C3 C 1.156842090 -0.131108120 0.612699940 C4 C 0.683700960 0.052549260 0.792698260 C5 C 0.736973230 0.051641450 0.842323470 C6 C 0.993078850 -0.243712120 0.563247090 C7 C 1.115457850 -0.015985240 0.661640860 C8 C 1.287979920 -0.192876780 0.587277790 C9 C 0.938612570 0.050346150 0.843935860 C10 C 0.954355220 -0.129110480 0.611986170 C11 C 0.638419050 0.051125170 0.939036400 C12 C 1.086821120 0.049959890 0.795255430 C13 C 0.917858260 0.119792130 0.661025060 C14 C 0.831384440 -0.070260230 0.636212810 C15 C 1.175733900 0.050579260 0.690582360 C16 C 1.035105090 0.050841500 0.746783930 C17 C 0.969245240 0.234743880 0.613030090 C18 C 0.832055180 0.052144730 0.745730160 C19 C 0.841501300 0.176948350 0.636922850 C20 C 0.912362120 -0.014646440 0.660636550 C21 C 1.307920330 0.294795870 0.588689050 C22 C 1.235256750 -0.073466270 0.637972720 C23 C 1.245412940 0.174985350 0.638693880 C24 C 1.120957500 0.118527770 0.662031030 C25 C 1.171783880 0.234155240 0.613753240 C26 C 1.017373080 0.349871200 0.564941020 C27 C 1.188810480 -0.248971980 0.562510480 C28 C 0.829331830 0.049867480 0.943405710 C29 C 1.213427620 0.352660750 0.564233630 N1 N 0.877608160 -0.185915970 0.587086340 N2 N 0.591449470 0.052001050 0.890295410 N3 N 0.897212510 0.293042050 0.588451670 H1 H 0.645271620 0.053976950 0.687913670 H2 H 0.732683580 -0.184373830 0.586622630 H3 H 0.527648000 0.053544270 0.791895080 H4 H 0.447265680 0.052924120 0.889046660 H5 H 1.240650460 0.048947990 0.797864100 H6 H 0.675304960 -0.069239880 0.635437750 H7 H 1.332182280 0.049573600 0.691369590 H8 H 0.685426090 0.177926300 0.636141650 H9 H 1.391682700 -0.076623870 0.637830680 H10 H 1.402012750 0.176155890 0.638567670 H11 H 0.752240830 0.293349920 0.587980880 H12 H 1.304612240 0.398373720 0.545303130 H13 H 0.861677160 0.049194630 0.982558900 H14 H 1.276215640 -0.295399920 0.543323720 H15 H 0.512242090 0.051510630 0.973770950 H16 H 0.916846230 -0.284834420 0.545062760 H17 H 0.944570510 0.392337610 0.546986440 O1 O 1.464873370 -0.195628250 0.587487360 O2 O 1.484968050 0.295277050 0.588885010 O3 O 1.171561080 0.048228220 0.898276490 #END data_TH1_00848 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,1/2+y,1/2-z 4 1/2-x,-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,1/2-y,1/2+z 8 1/2+x,+y,1/2-z _cell_length_a 20.4172 _cell_length_b 13.9226 _cell_length_c 18.0986 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.853844220 0.274062340 0.115570910 C2 C 0.576095740 0.356306960 0.137959240 C3 C 0.923616170 0.548957490 0.038771970 C4 C 0.747054110 0.271672460 0.192778870 C5 C 0.679566090 0.292716950 0.196097000 C6 C 1.027667190 0.642449300 0.107844380 C7 C 0.850879080 0.412440060 0.031785070 C8 C 0.945101390 0.643558630 0.009322810 C9 C 0.647248350 0.333806870 0.135108460 C10 C 0.954860300 0.507034930 0.100135670 C11 C 0.578542540 0.292859400 0.264423370 C12 C 0.683243770 0.353690900 0.070589060 C13 C 0.857696960 0.211206800 0.046522520 C14 C 0.934084200 0.417288000 0.127588990 C15 C 0.795266670 0.350010510 0.002082190 C16 C 0.749115440 0.333203580 0.067252000 C17 C 0.887250030 0.074202440 -0.026866110 C18 C 0.780975480 0.291937750 0.128890430 C19 C 0.888147700 0.123214760 0.041302120 C20 C 0.882680420 0.371132280 0.093444950 C21 C 0.854471620 0.063433920 -0.160887370 C22 C 0.871225190 0.500037490 0.005064110 C23 C 0.825050390 0.204484770 -0.081650150 C24 C 0.825879990 0.252426440 -0.015162920 C25 C 0.855738570 0.114448730 -0.088717740 C26 C 0.917379890 -0.063664500 -0.099347790 C27 C 0.999764010 0.686685750 0.049093700 C28 C 0.544537690 0.332350500 0.207801460 C29 C 0.887974600 -0.029003520 -0.160903680 N1 N 1.006403170 0.555349420 0.133193820 N2 N 0.644018150 0.273250210 0.259522070 N3 N 0.917414690 -0.014408600 -0.033989060 H1 H 0.878400170 0.242229300 0.163146220 H2 H 1.028688940 0.525218960 0.177093770 H3 H 0.771533090 0.239967000 0.240155610 H4 H 0.667242710 0.243853780 0.303096010 H5 H 0.656938350 0.385333070 0.024608420 H6 H 0.958529000 0.385552460 0.174976350 H7 H 0.770748670 0.381802580 -0.045418880 H8 H 0.912606680 0.091529660 0.088700060 H9 H 0.848205010 0.534223750 -0.042067040 H10 H 0.801222360 0.233522400 -0.130289680 H11 H 0.939933550 -0.043070830 0.010339260 H12 H 0.888799690 -0.069692680 -0.211801130 H13 H 0.492753810 0.347018010 0.213385500 H14 H 1.017702050 0.755605080 0.030363500 H15 H 0.555940660 0.274566300 0.316708860 H16 H 1.068309200 0.673372180 0.138076170 H17 H 0.942500360 -0.132176900 -0.098299070 O1 O 0.918480520 0.681307980 -0.044107000 O2 O 0.827274190 0.097337650 -0.215461230 O3 O 0.547037490 0.392166470 0.085382150 #END data_TH1_00849 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,-z _cell_length_a 19.3744 _cell_length_b 11.3898 _cell_length_c 22.0092 _cell_angle_alpha 90.0 _cell_angle_beta 38.9865 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.047596870 0.443281600 0.831806630 C2 C 0.343261640 0.630926140 0.447317550 C3 C -0.115378600 0.762171880 0.998419860 C4 C 0.126463100 0.434775140 0.668664510 C5 C 0.199377170 0.482873330 0.575715740 C6 C -0.343482750 0.777317030 1.159015360 C7 C 0.047429100 0.648043980 0.866393500 C8 C -0.166014520 0.874864400 1.052492420 C9 C 0.266055850 0.579463780 0.545170570 C10 C -0.180577730 0.664874500 1.027204870 C11 C 0.276344050 0.480439180 0.422448880 C12 C 0.259011280 0.627581810 0.608751180 C13 C 0.124320380 0.417572080 0.832555370 C14 C -0.131680620 0.558433250 0.975400200 C15 C 0.169944040 0.621829780 0.777101300 C16 C 0.187891360 0.580756000 0.699496670 C17 C 0.207287820 0.303763070 0.855312260 C18 C 0.121392450 0.483745900 0.729269860 C19 C 0.131842530 0.313088760 0.858612180 C20 C -0.018991350 0.550998520 0.896071100 C21 C 0.353848520 0.390865690 0.822086800 C22 C -0.000438280 0.751860700 0.917045510 C23 C 0.264414770 0.505280490 0.799658800 C24 C 0.190821940 0.514544530 0.802840070 C25 C 0.273993070 0.399661670 0.825853220 C26 C 0.289262480 0.188205780 0.878609220 C27 C -0.285572330 0.874102240 1.135196310 C28 C 0.342672170 0.573194540 0.388623730 C29 C 0.355758350 0.277001950 0.850977750 N1 N -0.293669240 0.675287330 1.107313190 N2 N 0.206470390 0.435724430 0.512996010 N3 N 0.216887060 0.199937850 0.881057870 H1 H -0.003694100 0.368438360 0.854740260 H2 H -0.340162320 0.605556600 1.127781810 H3 H 0.075356400 0.360228200 0.691537980 H4 H 0.158679160 0.366617010 0.535004790 H5 H 0.311421240 0.701910700 0.583073750 H6 H -0.182737520 0.483860800 0.998217050 H7 H 0.221151260 0.696565800 0.754204730 H8 H 0.080735610 0.238558510 0.881458610 H9 H 0.047447920 0.828350300 0.896753790 H10 H 0.316917510 0.577474600 0.777316910 H11 H 0.169075360 0.131432090 0.902115240 H12 H 0.412158820 0.264990480 0.849809810 H13 H 0.397065190 0.606557150 0.316631080 H14 H -0.327386940 0.953536570 1.177544950 H15 H 0.274778810 0.436415600 0.379904260 H16 H -0.432320140 0.775088840 1.220189120 H17 H 0.289521550 0.103018880 0.900309990 O1 O -0.110582490 0.960698000 1.028526740 O2 O 0.412707750 0.473491060 0.796630470 O3 O 0.402051720 0.715154680 0.419355740 #END data_TH1_00850 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 3/4-y,1/4+x,1/4+z 3 -x,1/2-y,+z 4 1/4+y,1/4-x,1/4+z 5 1/2+x,1/2+y,1/2+z 6 1/4-y,3/4+x,3/4+z 7 1/2-x,-y,1/2+z 8 3/4+y,3/4-x,3/4+z 9 -x,-y,-z 10 1/4+y,3/4-x,3/4-z 11 +x,1/2+y,-z 12 3/4-y,3/4+x,3/4-z 13 1/2-x,1/2-y,1/2-z 14 3/4+y,1/4-x,1/4-z 15 1/2+x,+y,1/2-z 16 1/4-y,1/4+x,1/4-z _cell_length_a 27.5432 _cell_length_b 27.5432 _cell_length_c 13.7373 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.158808380 0.107240300 0.134864510 C2 C 0.012292010 0.130222600 0.434539580 C3 C 0.066687050 0.079696940 -0.113016520 C4 C 0.122871250 0.157743530 0.276634840 C5 C 0.086635960 0.162039760 0.348624730 C6 C 0.077236050 0.131551630 -0.285984520 C7 C 0.092578540 0.064352550 0.052129460 C8 C 0.033665470 0.068275910 -0.195536020 C9 C 0.050684010 0.126087080 0.358886740 C10 C 0.102575600 0.115830690 -0.121447010 C11 C 0.051210620 0.206959090 0.480878490 C12 C 0.051354850 0.085681960 0.296206210 C13 C 0.180067970 0.057271980 0.157493810 C14 C 0.133695970 0.126353840 -0.042729660 C15 C 0.092763800 0.040287080 0.152319490 C16 C 0.086691250 0.081429230 0.225899990 C17 C 0.242226840 -0.001780170 0.189226720 C18 C 0.122587110 0.117791500 0.216373250 C19 C 0.228576830 0.046447270 0.168348240 C20 C 0.128469560 0.100725600 0.042700930 C21 C 0.220835840 -0.089351100 0.220875250 C22 C 0.062238290 0.054129550 -0.024777770 C23 C 0.157594150 -0.026174630 0.187371720 C24 C 0.144204670 0.020875180 0.166987910 C25 C 0.206877220 -0.038366810 0.198867580 C26 C 0.305064150 -0.060318980 0.220828420 C27 C 0.042007460 0.097282340 -0.282680620 C28 C 0.015626910 0.173715590 0.494598660 C29 C 0.272922810 -0.097187260 0.231013640 N1 N 0.106865580 0.140932120 -0.208372750 N2 N 0.085876150 0.201767130 0.410398880 N3 N 0.290698930 -0.013887540 0.200568860 H1 H 0.186492600 0.135308000 0.127544740 H2 H 0.132570540 0.166771360 -0.214244530 H3 H 0.150452650 0.185693490 0.269317030 H4 H 0.111634260 0.227449850 0.402922460 H5 H 0.023175070 0.058642940 0.305969590 H6 H 0.161276690 0.154308410 -0.049987330 H7 H 0.065119020 0.012263900 0.159623450 H8 H 0.256143490 0.074412770 0.161046150 H9 H 0.034253810 0.026534500 -0.020617080 H10 H 0.131269560 -0.055167150 0.195232620 H11 H 0.315931480 0.012349050 0.193638350 H12 H 0.285426380 -0.133542690 0.247037550 H13 H -0.011284190 0.178859510 0.550998000 H14 H 0.019143510 0.090714000 -0.345319320 H15 H 0.054277640 0.239483150 0.524776320 H16 H 0.083972310 0.153452980 -0.350067130 H17 H 0.343886480 -0.065441000 0.228103410 O1 O 0.002141320 0.036913300 -0.189611370 O2 O 0.190560990 -0.121768970 0.229528610 O3 O -0.019376150 0.099271740 0.444622190 #END data_TH1_00851 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 13.4045 _cell_length_b 16.2248 _cell_length_c 14.6431 _cell_angle_alpha 90.0 _cell_angle_beta 125.4265 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.632950340 0.298515970 0.356791270 C2 C 0.118539590 0.227289510 0.025580520 C3 C 0.603512580 0.537917380 0.467434030 C4 C 0.449788440 0.198454140 0.277593180 C5 C 0.324338700 0.183400040 0.195628050 C6 C 0.723028890 0.573875920 0.694262950 C7 C 0.556711030 0.440574750 0.322781850 C8 C 0.589310530 0.621754210 0.499538080 C9 C 0.250934740 0.242479620 0.112453240 C10 C 0.675545090 0.477691190 0.549231580 C11 C 0.150026100 0.093771460 0.117419000 C12 C 0.304471800 0.316985640 0.112127990 C13 C 0.678248760 0.318550550 0.284654960 C14 C 0.688385250 0.398393360 0.517832600 C15 C 0.499268350 0.408725680 0.203969740 C16 C 0.426893640 0.331785890 0.192062270 C17 C 0.807966770 0.309595390 0.221452610 C18 C 0.499584690 0.271935290 0.275119280 C19 C 0.778352920 0.284185950 0.295133140 C20 C 0.629325100 0.380662740 0.405765440 C21 C 0.766774530 0.396443520 0.060209050 C22 C 0.544287740 0.517939180 0.353583570 C23 C 0.634695520 0.403149340 0.129759720 C24 C 0.605658520 0.378427410 0.201602380 C25 C 0.736437630 0.369165550 0.138381590 C26 C 0.939077040 0.299655060 0.159542110 C27 C 0.655189430 0.634561800 0.619879630 C28 C 0.074399660 0.147935860 0.035201370 C29 C 0.874156120 0.356616440 0.077902590 N1 N 0.733714690 0.497531890 0.661206090 N2 N 0.271391000 0.110144000 0.195751620 N3 N 0.908044990 0.276266470 0.229744990 H1 H 0.688987720 0.252317960 0.420856390 H2 H 0.785211790 0.454343890 0.719593590 H3 H 0.505637860 0.152455180 0.341423770 H4 H 0.324083950 0.067960400 0.255346960 H5 H 0.245497600 0.361201590 0.047000430 H6 H 0.744193030 0.352356940 0.581617160 H7 H 0.443312990 0.454856350 0.140006680 H8 H 0.834156120 0.238174650 0.358960810 H9 H 0.489512430 0.565663690 0.292667200 H10 H 0.581489180 0.448871200 0.064941460 H11 H 0.959099350 0.233651910 0.289247340 H12 H 0.901042550 0.373827700 0.023689070 H13 H -0.021225440 0.133180960 -0.025550800 H14 H 0.648527570 0.694333240 0.648665080 H15 H 0.118902780 0.034532170 0.125895020 H16 H 0.772600260 0.582240130 0.783960090 H17 H 1.019088250 0.269411500 0.173946750 O1 O 0.526886550 0.675103580 0.429474520 O2 O 0.705568710 0.448320320 -0.012747490 O3 O 0.053001730 0.278035200 -0.047608830 #END data_TH1_00852 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,-y,1/2-z 3 -x,1/2+y,1/2-z 4 1/2-x,1/2-y,+z 5 -x,-y,-z 6 1/2-x,+y,1/2+z 7 +x,1/2-y,1/2+z 8 1/2+x,1/2+y,-z _cell_length_a 35.2961 _cell_length_b 6.9187 _cell_length_c 29.1507 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.382716030 0.688179490 0.307931070 C2 C 0.310476690 0.287445780 0.156657780 C3 C 0.491130820 0.400333060 0.308115400 C4 C 0.346023970 0.703259250 0.231074280 C5 C 0.328749540 0.600648940 0.194893880 C6 C 0.558772050 0.608296820 0.307910440 C7 C 0.422700210 0.398272750 0.308146270 C8 C 0.527471980 0.291602260 0.308197400 C9 C 0.328607510 0.397217830 0.194624510 C10 C 0.490642510 0.603751380 0.307942850 C11 C 0.294672180 0.603239590 0.123456810 C12 C 0.345976770 0.297218460 0.231022480 C13 C 0.362834080 0.602642790 0.349819290 C14 C 0.456014970 0.705366930 0.307873480 C15 C 0.382844680 0.312182120 0.308242630 C16 C 0.362851630 0.397125050 0.266362220 C17 C 0.328869110 0.603969420 0.421197150 C18 C 0.362792600 0.601413490 0.266216910 C19 C 0.346103210 0.705513950 0.384819730 C20 C 0.422607860 0.602559500 0.307975650 C21 C 0.310643400 0.291899120 0.459982770 C22 C 0.456524160 0.299337570 0.308215760 C23 C 0.346057040 0.299489380 0.385543340 C24 C 0.362892840 0.398354190 0.350012010 C25 C 0.328729070 0.400552540 0.421804350 C26 C 0.294862020 0.608658550 0.492677470 C27 C 0.561227700 0.412933180 0.308076880 C28 C 0.293541160 0.407807070 0.121115840 C29 C 0.293736650 0.413300140 0.495344870 N1 N 0.524744440 0.702745080 0.307842840 N2 N 0.311642020 0.698663870 0.159022500 N3 N 0.311797900 0.703036920 0.456931080 H1 H 0.382663580 0.845796020 0.307799270 H2 H 0.524328340 0.848294510 0.307720090 H3 H 0.345979130 0.860257130 0.230955660 H4 H 0.311779020 0.844223820 0.159284100 H5 H 0.345388920 0.140652650 0.229802720 H6 H 0.455948930 0.862364560 0.307742070 H7 H 0.382899630 0.154803920 0.308372140 H8 H 0.346058150 0.862511520 0.384679550 H9 H 0.457863940 0.142808760 0.308350080 H10 H 0.345471280 0.142963030 0.387022310 H11 H 0.311931830 0.848585700 0.456426760 H12 H 0.280124070 0.342876730 0.524077020 H13 H 0.279899660 0.336543470 0.092520790 H14 H 0.588579060 0.342455300 0.308123050 H15 H 0.282244640 0.695036660 0.097387360 H16 H 0.583530140 0.700805660 0.307819460 H17 H 0.282459290 0.701218120 0.518611960 O1 O 0.528492090 0.114261360 0.308335420 O2 O 0.310234350 0.114560890 0.461143860 O3 O 0.310065910 0.110077540 0.155792050 #END data_TH1_00853 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 32.9617 _cell_length_b 11.2459 _cell_length_c 17.0887 _cell_angle_alpha 90.0 _cell_angle_beta 58.3601 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.168660880 1.099827100 0.146190850 C2 C 0.105464450 0.635983270 0.104181320 C3 C 0.248368560 0.996732530 0.270450870 C4 C 0.160841280 0.945693990 0.042228940 C5 C 0.144978590 0.832232940 0.034738110 C6 C 0.341243300 1.076242330 0.201167420 C7 C 0.177603850 0.993602470 0.261619140 C8 C 0.273720250 0.957651730 0.316753570 C9 C 0.122346560 0.755827630 0.111250760 C10 C 0.270512400 1.072199640 0.193318920 C11 C 0.136470050 0.684709980 -0.057572070 C12 C 0.115733050 0.794201930 0.195567090 C13 C 0.123238800 1.153592310 0.226441200 C14 C 0.246132170 1.108714390 0.149961320 C15 C 0.126935420 0.960291440 0.288643090 C16 C 0.131193540 0.904907590 0.203004840 C17 C 0.062079620 1.300041900 0.307606870 C18 C 0.153866350 0.980770470 0.125637660 C19 C 0.104519370 1.263512570 0.227610110 C20 C 0.200251450 1.069411390 0.184217250 C21 C -0.005642010 1.263011040 0.469920110 C22 C 0.201453420 0.958058800 0.303850920 C23 C 0.059128270 1.113625230 0.381881470 C24 C 0.100548210 1.077827100 0.303865840 C25 C 0.039128210 1.225449170 0.385176150 C26 C 0.001212610 1.447954910 0.387620310 C27 C 0.322023490 1.003835370 0.275526170 C28 C 0.114470110 0.606980710 0.013269980 C29 C -0.022618820 1.380579170 0.464501480 N1 N 0.316685000 1.110109850 0.160604440 N2 N 0.151447510 0.794213730 -0.048153740 N3 N 0.042316870 1.410044230 0.311053310 H1 H 0.186153990 1.158317450 0.086474220 H2 H 0.332460310 1.164107020 0.105406610 H3 H 0.178268690 1.003981120 -0.017236920 H4 H 0.167652370 0.849026820 -0.102812040 H5 H 0.098194740 0.733294110 0.253159410 H6 H 0.263542420 1.166974350 0.090477080 H7 H 0.109472190 0.901885320 0.348267260 H8 H 0.121954450 1.321755140 0.168118230 H9 H 0.185406870 0.900024780 0.363341120 H10 H 0.040602030 1.058296170 0.442728000 H11 H 0.058799560 1.463273970 0.255471110 H12 H -0.055053890 1.413077540 0.523990600 H13 H 0.103036520 0.520974000 0.003635760 H14 H 0.342370340 0.978623830 0.306065600 H15 H 0.143459900 0.664746980 -0.125582500 H16 H 0.377062880 1.111422240 0.169596630 H17 H -0.010850310 1.535492960 0.382314270 O1 O 0.255032320 0.891854700 0.384066290 O2 O -0.026179540 1.199273570 0.538269500 O3 O 0.085668680 0.568055870 0.170086850 #END data_TH1_00854 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 11.0197 _cell_length_b 10.2834 _cell_length_c 25.1558 _cell_angle_alpha 90.0 _cell_angle_beta 116.5002 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.070009480 0.522854060 0.274071590 C2 C -0.080101830 0.169673420 0.414559910 C3 C 0.255437500 0.251542980 0.201587580 C4 C -0.113182670 0.434075670 0.302490350 C5 C -0.145775470 0.346794630 0.337416200 C6 C 0.180951610 0.242357910 0.080201020 C7 C 0.228553570 0.346882720 0.283448510 C8 C 0.323622880 0.155560050 0.179698290 C9 C -0.046923110 0.262127830 0.377493980 C10 C 0.155409130 0.336247220 0.162191910 C11 C -0.310451350 0.259500620 0.366042360 C12 C 0.085236110 0.265678600 0.382280550 C13 C 0.191367260 0.595205200 0.321235290 C14 C 0.091429430 0.426896460 0.183440900 C15 C 0.254569780 0.367360420 0.347810390 C16 C 0.117228570 0.350796610 0.348226820 C17 C 0.326206420 0.779600290 0.372819540 C18 C 0.017007110 0.435310510 0.308153660 C19 C 0.207471140 0.728116620 0.326545210 C20 C 0.128266370 0.431394490 0.243411300 C21 C 0.552519140 0.749775460 0.462004500 C22 C 0.290894590 0.258474070 0.262629650 C23 C 0.407505020 0.561203630 0.406455020 C24 C 0.291687910 0.510782050 0.361316390 C25 C 0.426886920 0.696608350 0.413032380 C26 C 0.459598590 0.965644240 0.423809960 C27 C 0.277832330 0.158218070 0.115672190 C28 C -0.220249180 0.175588940 0.405395120 C29 C 0.560247230 0.891307120 0.463942540 N1 N 0.120725400 0.329195820 0.102143800 N2 N -0.275755470 0.343057580 0.332792020 N3 N 0.345566100 0.912811550 0.379398890 H1 H -0.007359310 0.588031990 0.243158640 H2 H 0.049127560 0.389898270 0.074035010 H3 H -0.190218290 0.499011510 0.271691950 H4 H -0.346328230 0.403720360 0.304084290 H5 H 0.159001300 0.199258220 0.413533100 H6 H 0.014358530 0.491837610 0.152665730 H7 H 0.331818290 0.302273440 0.378673180 H8 H 0.130390480 0.793011550 0.295743690 H9 H 0.368262680 0.191943420 0.291797090 H10 H 0.486899110 0.499943630 0.438129000 H11 H 0.273394800 0.972013320 0.350574500 H12 H 0.649246030 0.936026650 0.498571490 H13 H -0.250812860 0.110668520 0.431053890 H14 H 0.323565150 0.090657730 0.096965020 H15 H -0.414967740 0.265304510 0.358636700 H16 H 0.145640550 0.245761540 0.032549670 H17 H 0.463541650 1.070909310 0.424543160 O1 O 0.411044880 0.080855880 0.213334110 O2 O 0.641496810 0.679031280 0.497504520 O3 O 0.004648510 0.095053760 0.449743730 #END data_TH1_00855 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,1/2+y,1/2-z 4 1/2-x,-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,1/2-y,1/2+z 8 1/2+x,+y,1/2-z _cell_length_a 26.2493 _cell_length_b 23.6016 _cell_length_c 10.9117 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.464268030 0.132384310 0.435430010 C2 C 0.403477490 0.044707110 -0.039047320 C3 C 0.319752100 0.196615380 0.562440380 C4 C 0.462845280 0.049493000 0.279935790 C5 C 0.447390850 0.029709860 0.163814130 C6 C 0.281656900 0.168414620 0.792963210 C7 C 0.386279850 0.188439360 0.410543190 C8 C 0.269669870 0.220312770 0.600246320 C9 C 0.419974010 0.065099950 0.083635080 C10 C 0.347556660 0.160713620 0.640760320 C11 C 0.444501850 -0.045329220 0.014875350 C12 C 0.408139930 0.120638100 0.120931250 C13 C 0.493546190 0.186126640 0.401858440 C14 C 0.395013830 0.138490890 0.603968400 C15 C 0.413625860 0.198640790 0.288946960 C16 C 0.423190450 0.140017810 0.234233740 C17 C 0.563343570 0.251901450 0.402001830 C18 C 0.450707220 0.104044030 0.313870570 C19 C 0.541622810 0.200445000 0.441750390 C20 C 0.413815970 0.152436790 0.490079310 C21 C 0.558888520 0.342521340 0.280222210 C22 C 0.339968300 0.210091580 0.446609140 C23 C 0.487314790 0.272350650 0.283565230 C24 C 0.466053900 0.222147090 0.322270520 C25 C 0.536374560 0.288152130 0.322749290 C26 C 0.633687590 0.317182200 0.403474810 C27 C 0.253014650 0.203144250 0.722132630 C28 C 0.418069910 -0.013504710 -0.066524810 C29 C 0.609818980 0.353924340 0.327352900 N1 N 0.327563460 0.147525590 0.754694150 N2 N 0.458971030 -0.024929180 0.126870320 N3 N 0.611614470 0.267566190 0.440421110 H1 H 0.485494970 0.104608880 0.496837120 H2 H 0.347523580 0.121829590 0.810586900 H3 H 0.483988130 0.021839970 0.341131470 H4 H 0.478589100 -0.050179450 0.184390530 H5 H 0.386989010 0.146818720 0.057107930 H6 H 0.416170820 0.110822670 0.665103790 H7 H 0.392427440 0.226372490 0.227636210 H8 H 0.562754830 0.172770790 0.502922890 H9 H 0.317632800 0.237839910 0.388473140 H10 H 0.467545990 0.301181100 0.222583800 H11 H 0.630842720 0.241563580 0.497129300 H12 H 0.628293370 0.392851370 0.299783080 H13 H 0.407169940 -0.030863290 -0.154429030 H14 H 0.216843960 0.218972910 0.755012690 H15 H 0.455684240 -0.088643550 -0.003916630 H16 H 0.269914070 0.155202780 0.883734460 H17 H 0.671518150 0.324926680 0.439411680 O1 O 0.244843280 0.251674280 0.533266400 O2 O 0.535979860 0.374710490 0.211156890 O3 O 0.379530960 0.074906230 -0.110247500 #END data_TH1_00856 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,1/2+y,1/2-z 4 1/2-x,-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,1/2-y,1/2+z 8 1/2+x,+y,1/2-z _cell_length_a 10.4062 _cell_length_b 34.2698 _cell_length_c 14.3636 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.070638520 0.125382850 0.297453930 C2 C 0.415456560 -0.006729190 0.332998500 C3 C 0.342214390 0.219629230 0.327870960 C4 C 0.155635700 0.059695600 0.232968420 C5 C 0.240902210 0.028056790 0.244021060 C6 C 0.352378510 0.280817960 0.200216620 C7 C 0.246321450 0.159007770 0.378187880 C8 C 0.438260840 0.251150000 0.342710380 C9 C 0.325120670 0.026488460 0.320606700 C10 C 0.257933180 0.220447710 0.251255450 C11 C 0.324657470 -0.033048670 0.188375590 C12 C 0.323162030 0.056984970 0.386199030 C13 C -0.000137740 0.125350880 0.390632460 C14 C 0.167219570 0.190404070 0.237875890 C15 C 0.225343690 0.123181150 0.439621350 C16 C 0.240011090 0.087888150 0.375522520 C17 C -0.181535490 0.126178840 0.493957770 C18 C 0.155926770 0.089104390 0.298298290 C19 C -0.131361490 0.126355760 0.402771790 C20 C 0.162237830 0.160183530 0.300960300 C21 C -0.150748750 0.124794150 0.667994830 C22 C 0.334793760 0.188357050 0.391137260 C23 C 0.034716290 0.123981930 0.556856510 C24 C 0.083858010 0.124154930 0.467909600 C25 C -0.098951720 0.124991920 0.571509920 C26 C -0.364570560 0.127035780 0.596158200 C27 C 0.436128080 0.281792160 0.272362000 C28 C 0.408035100 -0.036338060 0.260357570 C29 C -0.290538010 0.125920610 0.673669180 N1 N 0.265465810 0.251259850 0.189110220 N2 N 0.243069100 -0.001992730 0.179573050 N3 N -0.313036370 0.127175070 0.508593400 H1 H 0.005791060 0.126306590 0.237855550 H2 H 0.205065540 0.251786700 0.134339500 H3 H 0.091029690 0.060627760 0.173612660 H4 H 0.182730550 -0.000809400 0.124825000 H5 H 0.389187160 0.054915590 0.444363350 H6 H 0.102607480 0.191311900 0.178521370 H7 H 0.290100610 0.122260190 0.499125440 H8 H -0.195927580 0.127278390 0.343392390 H9 H 0.401006710 0.188581910 0.449396590 H10 H 0.095704680 0.123083290 0.618000990 H11 H -0.371948990 0.128023940 0.453001340 H12 H -0.334202180 0.125844180 0.742000050 H13 H 0.471384460 -0.061269580 0.265373070 H14 H 0.503759790 0.305582850 0.279227150 H15 H 0.317756450 -0.054748380 0.133772390 H16 H 0.349367540 0.303314240 0.147288680 H17 H -0.468550230 0.127881910 0.598991970 O1 O 0.512600430 0.250957640 0.409060300 O2 O -0.080333800 0.123778750 0.736513600 O3 O 0.489654120 -0.008623990 0.399279370 #END data_TH1_00857 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,-z _cell_length_a 30.8783 _cell_length_b 14.1885 _cell_length_c 14.3691 _cell_angle_alpha 99.0151 _cell_angle_beta 162.9984 _cell_angle_gamma 70.6196 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.845752780 0.757756820 0.958038290 C2 C 1.124434070 0.660306570 1.895359690 C3 C 1.191368960 0.386907550 1.505268280 C4 C 0.774354270 0.789091330 0.992989820 C5 C 0.847599030 0.763273970 1.230822920 C6 C 1.029380710 0.298588390 1.064880550 C7 C 1.152254320 0.553154630 1.530535110 C8 C 1.319155240 0.258086090 1.713393620 C9 C 1.045534010 0.688165110 1.641554420 C10 C 0.992868250 0.463183100 1.095067980 C11 C 0.792380400 0.788106830 1.286357010 C12 C 1.169786110 0.639003500 1.812379720 C13 C 0.936001160 0.809399590 1.107321710 C14 C 0.873048020 0.585202130 0.900762320 C15 C 1.212191880 0.618651920 1.716494540 C16 C 1.098555520 0.664098430 1.580716990 C17 C 0.946475790 0.952002180 1.064935860 C18 C 0.899477670 0.739670860 1.168609220 C19 C 0.841528870 0.917313570 0.880292760 C20 C 0.953146650 0.628786760 1.118458800 C21 C 1.256964440 0.913253260 1.673005880 C22 C 1.268980890 0.434087850 1.719680220 C23 C 1.237295170 0.767872650 1.699104330 C24 C 1.135100400 0.733867110 1.519396560 C25 C 1.144793330 0.877621120 1.475021590 C26 C 0.953696190 1.096036060 1.015705820 C27 C 1.221216010 0.220485840 1.458224310 C28 C 0.980996170 0.716650260 1.682710670 C29 C 1.144501440 1.028749160 1.408386020 N1 N 0.916902830 0.416494390 0.884851040 N2 N 0.725674570 0.811499910 1.063550790 N3 N 0.855834400 1.059948660 0.845171480 H1 H 0.692143380 0.816064410 0.640096960 H2 H 0.774832280 0.471234260 0.591365520 H3 H 0.621357970 0.847162490 0.676285250 H4 H 0.584099530 0.865212960 0.769602960 H5 H 1.321377810 0.581525370 2.129349080 H6 H 0.720033430 0.643314340 0.584073760 H7 H 1.365569610 0.560424480 2.033955770 H8 H 0.688523020 0.975367280 0.563604050 H9 H 1.422305820 0.373043270 2.035027380 H10 H 1.390066530 0.712643510 2.014095480 H11 H 0.713923050 1.113029500 0.551785770 H12 H 1.217866140 1.059765370 1.534488880 H13 H 1.029313290 0.699854820 1.850833750 H14 H 1.306323800 0.127717950 1.591961300 H15 H 0.683745000 0.830747250 1.123293290 H16 H 0.954118810 0.272309670 0.870628220 H17 H 0.867781360 1.182052030 0.814523590 O1 O 1.492560640 0.190128040 2.070833010 O2 O 1.429969450 0.849632530 2.030161760 O3 O 1.296553370 0.594997100 2.254002060 #END data_TH1_00858 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 33.6754 _cell_length_b 18.0976 _cell_length_c 16.5314 _cell_angle_alpha 90.0 _cell_angle_beta 149.5894 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.235034240 0.646246090 0.193885890 C2 C 0.367636610 0.795409260 0.705610280 C3 C 0.198999060 0.429275570 0.232037150 C4 C 0.233924190 0.757621690 0.290306100 C5 C 0.267753680 0.792190700 0.417751490 C6 C 0.055009340 0.357223800 -0.033817710 C7 C 0.279350630 0.536208220 0.345291380 C8 C 0.190763590 0.354538960 0.253970000 C9 C 0.331476680 0.759469250 0.570299560 C10 C 0.135789200 0.463278720 0.080802630 C11 C 0.270267530 0.893809190 0.515873320 C12 C 0.361085010 0.691615580 0.594098360 C13 C 0.306289550 0.635480350 0.264277380 C14 C 0.144263300 0.534161650 0.061385570 C15 C 0.352768560 0.584613220 0.474695250 C16 C 0.328139500 0.657794950 0.469850270 C17 C 0.381757630 0.641219280 0.274361080 C18 C 0.264171160 0.691248510 0.317247140 C19 C 0.311378650 0.655057990 0.192893960 C20 C 0.215408740 0.569730680 0.192759650 C21 C 0.520433150 0.593045470 0.513404740 C22 C 0.270973190 0.467021550 0.364015790 C23 C 0.438927840 0.588534390 0.496190270 C24 C 0.370282390 0.601995480 0.416851600 C25 C 0.445920010 0.607910880 0.426350230 C26 C 0.456274110 0.647503210 0.281934960 C27 C 0.113403090 0.321451770 0.108184170 C28 C 0.331583510 0.865325980 0.665342050 C29 C 0.520109430 0.615674210 0.428224920 N1 N 0.065029790 0.425997910 -0.048854940 N2 N 0.238729870 0.858958720 0.394682040 N3 N 0.388807350 0.660220680 0.205922070 H1 H 0.185678180 0.672080830 0.076170100 H2 H 0.019880060 0.450431870 -0.156957460 H3 H 0.184759660 0.783334930 0.173032380 H4 H 0.193128350 0.882270210 0.285429580 H5 H 0.410169840 0.667859600 0.712914180 H6 H 0.095117050 0.559916660 -0.055845390 H7 H 0.402045930 0.558814910 0.592230120 H8 H 0.262203520 0.680785950 0.075634260 H9 H 0.318490800 0.439343920 0.478814560 H10 H 0.489371500 0.562976970 0.613295100 H11 H 0.342823070 0.684047330 0.097159220 H12 H 0.572635610 0.606337110 0.485256670 H13 H 0.355228300 0.894231030 0.758694580 H14 H 0.103641360 0.267062400 0.116207870 H15 H 0.242729460 0.945672950 0.483718230 H16 H -0.002833690 0.333530730 -0.143374320 H17 H 0.454937130 0.664678190 0.216833850 O1 O 0.245171670 0.323971260 0.384854030 O2 O 0.577025430 0.564034800 0.645984180 O3 O 0.423208720 0.767751740 0.839475240 #END data_TH1_00859 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,1/2+y,1/2-z 4 1/2-x,-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,1/2-y,1/2+z 8 1/2+x,+y,1/2-z _cell_length_a 35.2563 _cell_length_b 6.9208 _cell_length_c 29.7726 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.617595090 0.000023830 0.693403340 C2 C 0.689357970 0.396742520 0.544345420 C3 C 0.508736560 0.284617180 0.693073980 C4 C 0.654290470 -0.017017940 0.618148440 C5 C 0.671443360 0.084629590 0.582483150 C6 C 0.441253170 0.074749690 0.693399360 C7 C 0.577241160 0.288670940 0.693025760 C8 C 0.472232940 0.392253960 0.692956680 C9 C 0.671357060 0.287981450 0.581776170 C10 C 0.509453580 0.081278980 0.693347580 C11 C 0.705510930 0.080210390 0.512510130 C12 C 0.653882020 0.388877010 0.617213250 C13 C 0.637432910 0.087763670 0.734207030 C14 C 0.544233690 -0.019294470 0.693463570 C15 C 0.617044580 0.375895350 0.692889550 C16 C 0.637125520 0.289910680 0.652049150 C17 C 0.671487860 0.090246300 0.804057090 C18 C 0.637413770 0.085691260 0.652351770 C19 C 0.654322710 -0.013200860 0.768680870 C20 C 0.577562750 0.084453170 0.693303590 C21 C 0.689411170 0.404267950 0.841331470 C22 C 0.543268530 0.386588420 0.692914870 C23 C 0.653913790 0.392708500 0.768504890 C24 C 0.637144970 0.291985140 0.733950800 C25 C 0.671400200 0.293618520 0.804208360 C26 C 0.705588800 0.089372900 0.874014750 C27 C 0.438575660 0.269978560 0.693139430 C28 C 0.706422250 0.275513500 0.509791260 C29 C 0.706498090 0.284799610 0.876199580 N1 N 0.475424660 -0.018676450 0.693502120 N2 N 0.688654490 -0.014269080 0.547557590 N3 N 0.688714610 -0.006877030 0.839240430 H1 H 0.617824380 -0.157540020 0.693617560 H2 H 0.476004460 -0.164166570 0.693698520 H3 H 0.654511440 -0.173963060 0.618374220 H4 H 0.688680870 -0.159770640 0.548130910 H5 H 0.654293960 0.545355800 0.615677350 H6 H 0.544475900 -0.176239270 0.693676820 H7 H 0.616813060 0.533220780 0.692673610 H8 H 0.654543890 -0.170146510 0.768885540 H9 H 0.541751700 0.543027550 0.692706870 H10 H 0.654325600 0.549254380 0.769611360 H11 H 0.688743500 -0.152397600 0.839063830 H12 H 0.720067180 0.356729260 0.904162250 H13 H 0.719978700 0.346019350 0.481624770 H14 H 0.411114760 0.339636480 0.693060650 H15 H 0.718036860 -0.012221730 0.487172870 H16 H 0.416571210 -0.018450700 0.693538520 H17 H 0.718127620 -0.001767890 0.899594610 O1 O 0.471012780 0.569507190 0.692706630 O2 O 0.689622500 0.581600560 0.842081550 O3 O 0.689569570 0.574025120 0.543111030 #END data_TH1_00860 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 -x,-y,-z 4 +x,-y,1/2+z _cell_length_a 11.6632 _cell_length_b 12.0571 _cell_length_c 35.4616 _cell_angle_alpha 90.0 _cell_angle_beta 38.1364 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.410349980 0.556148520 0.111190880 C2 C 1.107113040 0.742537200 -0.017069410 C3 C 0.118629500 0.857093570 0.158063390 C4 C 0.769600960 0.559730050 0.015353130 C5 C 0.936075800 0.607134090 -0.014373970 C6 C -0.052933290 0.883641530 0.132564800 C7 C 0.297824530 0.743578580 0.154427080 C8 C 0.020478940 0.963055430 0.175516710 C9 C 0.932460320 0.691925180 0.013831670 C10 C 0.125407370 0.771663820 0.129296370 C11 C 1.269646260 0.615270310 -0.101849290 C12 C 0.760104500 0.728914700 0.072243250 C13 C 0.317207680 0.519780840 0.171960290 C14 C 0.218851940 0.671518930 0.112955340 C15 C 0.399875480 0.712770050 0.164310100 C16 C 0.597485330 0.682748280 0.101324560 C17 C 0.162266730 0.396370730 0.254875960 C18 C 0.603066000 0.597647990 0.072492800 C19 C 0.243897380 0.416539220 0.198275630 C20 C 0.303578970 0.658446730 0.125563480 C21 C 0.069923280 0.460050690 0.343819020 C22 C 0.206550360 0.841263560 0.170345760 C23 C 0.231748000 0.585000740 0.256087670 C24 C 0.311465660 0.604836850 0.200848570 C25 C 0.155649990 0.480347420 0.284124410 C26 C 0.007166990 0.271394050 0.337439660 C27 C -0.064652130 0.969007540 0.160308650 C28 C 1.275897210 0.696993940 -0.077291790 C29 C -0.003715250 0.348457990 0.367956070 N1 N 0.038759890 0.787484370 0.117265980 N2 N 1.105897640 0.570921290 -0.071864460 N3 N 0.087249300 0.293466270 0.282579310 H1 H 0.414741080 0.490497000 0.088922190 H2 H 0.043781960 0.726245740 0.096679650 H3 H 0.773912120 0.494336890 -0.006812640 H4 H 1.108156520 0.510246540 -0.091962180 H5 H 0.762037010 0.794310110 0.092716700 H6 H 0.223262360 0.606102260 0.090773130 H7 H 0.395491400 0.778328520 0.186542780 H8 H 0.248282810 0.351165740 0.176084200 H9 H 0.198802970 0.908610540 0.192539410 H10 H 0.224450830 0.647883880 0.279772080 H11 H 0.092134120 0.233500360 0.261570160 H12 H -0.067952730 0.328451660 0.411289110 H13 H 1.407677700 0.730380120 -0.102165260 H14 H -0.138195810 1.044039240 0.171833080 H15 H 1.393546230 0.580391240 -0.146514670 H16 H -0.115278830 0.886543060 0.120913800 H17 H -0.046745490 0.188077880 0.354647160 O1 O 0.013054520 1.038538140 0.200615540 O2 O 0.062747450 0.532196770 0.370054030 O3 O 1.106869390 0.816569920 0.006754130 #END data_TH1_00861 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 11.011 _cell_length_b 27.3882 _cell_length_c 13.2204 _cell_angle_alpha 90.0 _cell_angle_beta 131.7156 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.962956960 0.423453100 0.862371050 C2 C 0.340515950 0.423465930 0.310795200 C3 C 1.253481120 0.500228560 0.803045690 C4 C 0.653525050 0.441242750 0.694174380 C5 C 0.504453380 0.440698870 0.558789020 C6 C 1.445890680 0.579839290 0.963972050 C7 C 1.064806640 0.436737280 0.746635710 C8 C 1.350541430 0.524955670 0.776925570 C9 C 0.497022270 0.424210190 0.453941340 C10 C 1.257973560 0.516423510 0.906535690 C11 C 0.216562660 0.456330670 0.396621640 C12 C 0.640663840 0.408231240 0.486017990 C13 C 1.019238450 0.370581450 0.882136630 C14 C 1.165452080 0.492695020 0.930422190 C15 C 0.952499000 0.392807320 0.670439900 C16 C 0.786266810 0.408738170 0.618095380 C17 C 1.119466110 0.292362620 0.991099500 C18 C 0.792043910 0.425383060 0.722430580 C19 C 1.071345550 0.340464430 0.987874360 C20 C 1.070423090 0.453367830 0.850894950 C21 C 1.164864460 0.224649990 0.890248040 C22 C 1.155195690 0.459940150 0.723471900 C23 C 1.060593500 0.306945630 0.781202220 C24 C 1.013589350 0.353905130 0.777891310 C25 C 1.114421440 0.275300880 0.887928270 C26 C 1.219960190 0.214310790 1.101945860 C27 C 1.447056260 0.566122940 0.866190040 C28 C 0.201026530 0.440938540 0.291129910 C29 C 1.218043350 0.195638630 1.006024450 N1 N 1.354806090 0.556082070 0.984675870 N2 N 0.362902160 0.456412640 0.526909440 N3 N 1.172508800 0.261139590 1.096008370 H1 H 0.967341710 0.436301830 0.942826710 H2 H 1.357838500 0.567607680 1.058672140 H3 H 0.657947410 0.454039600 0.774344330 H4 H 0.368503850 0.468198190 0.602090180 H5 H 0.630875540 0.395763770 0.403010940 H6 H 1.169781240 0.505480620 1.010550530 H7 H 0.948122310 0.379981770 0.590104030 H8 H 1.075708730 0.353275190 1.068002960 H9 H 1.154401230 0.448369060 0.644620710 H10 H 1.058141290 0.292709780 0.703351110 H11 H 1.176021630 0.273424710 1.169723830 H12 H 1.256352560 0.158440620 1.013581790 H13 H 0.083544340 0.441318440 0.189175850 H14 H 1.520416420 0.585666460 0.852319520 H15 H 0.114342900 0.469426960 0.383993190 H16 H 1.516781460 0.610321080 1.031240780 H17 H 1.259061480 0.193317290 1.188658850 O1 O 1.348230230 0.511394860 0.687160300 O2 O 1.161390880 0.209095000 0.801273090 O3 O 0.331532310 0.409238840 0.217947680 #END data_TH1_00862 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 +x,-y,1/2+z 3 1/2+x,1/2+y,+z 4 1/2+x,1/2-y,1/2+z _cell_length_a 18.7449 _cell_length_b 14.0617 _cell_length_c 18.2498 _cell_angle_alpha 90.0 _cell_angle_beta 147.4958 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.278465530 0.295215350 0.954268510 C2 C 0.041063630 0.668997060 0.719109480 C3 C 0.459110760 0.324804030 1.323851490 C4 C 0.071817330 0.398574040 0.747186760 C5 C 0.017701350 0.490647320 0.693661960 C6 C 0.418593610 0.190232250 1.398657580 C7 C 0.417724670 0.378688190 1.164425410 C8 C 0.524527790 0.339546170 1.452673910 C9 C 0.097029130 0.571545870 0.774445350 C10 C 0.378374860 0.244864580 1.240934920 C11 C -0.169862350 0.591217870 0.505825500 C12 C 0.231424100 0.559349990 0.909708370 C13 C 0.396879940 0.300426770 1.004696770 C14 C 0.316844980 0.231595210 1.118996770 C15 C 0.427202160 0.443583320 1.105707060 C16 C 0.284409500 0.469541120 0.962121750 C17 C 0.540736850 0.251168290 1.031486480 C18 C 0.203659540 0.388895580 0.879902860 C19 C 0.427155320 0.235879280 0.976693040 C20 C 0.336896170 0.298095780 1.082091250 C21 C 0.742115770 0.348005880 1.171925640 C22 C 0.477703900 0.391520300 1.283407270 C23 C 0.588552700 0.395832280 1.140371710 C24 C 0.477739650 0.381022720 1.086986080 C25 C 0.622090960 0.331137500 1.113581420 C26 C 0.683482160 0.200504010 1.056983550 C27 C 0.497361420 0.265463960 1.482945780 C28 C -0.099091680 0.671897870 0.577984860 C29 C 0.765829870 0.275881470 1.136626170 N1 N 0.360258360 0.179331810 1.280999500 N2 N -0.114531240 0.502871400 0.560595860 N3 N 0.573997830 0.187618490 1.005308110 H1 H 0.216113890 0.233020210 0.890787750 H2 H 0.302450850 0.122184720 1.221516040 H3 H 0.009744330 0.336603960 0.683991490 H4 H -0.171110860 0.444886640 0.502979340 H5 H 0.289835710 0.623048050 0.969244280 H6 H 0.254729360 0.169655120 1.055732780 H7 H 0.489456280 0.505684610 1.169094730 H8 H 0.365032370 0.173932180 0.913465100 H9 H 0.540428540 0.452283380 1.349471440 H10 H 0.653202160 0.456673990 1.203937910 H11 H 0.515646340 0.130446260 0.946541950 H12 H 0.851692260 0.284087330 1.175983740 H13 H -0.145724290 0.740767200 0.531767430 H14 H 0.542092090 0.272081710 1.575327200 H15 H -0.274050050 0.591959310 0.400891560 H16 H 0.397277990 0.134506940 1.419446510 H17 H 0.699485290 0.146216040 1.029674850 O1 O 0.595252060 0.408789490 1.526334680 O2 O 0.814326320 0.417280890 1.243769570 O3 O 0.108589430 0.740417530 0.787926300 #END data_TH1_00863 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,+y,1/2-z 4 1/2-x,1/2-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,-y,1/2+z 8 1/2+x,1/2+y,1/2-z _cell_length_a 35.5746 _cell_length_b 6.9276 _cell_length_c 29.1118 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.881460200 0.944133340 0.688474540 C2 C 0.809667140 0.545736000 0.536812230 C3 C 0.988817710 0.654612570 0.688789830 C4 C 0.845152540 0.960114650 0.611456990 C5 C 0.827979940 0.858071900 0.575182410 C6 C 1.056079200 0.861027040 0.688731450 C7 C 0.920921740 0.653848370 0.688707250 C8 C 1.024795600 0.545336430 0.688913670 C9 C 0.827692580 0.654909680 0.574878150 C10 C 0.988480140 0.857775260 0.688650520 C11 C 0.794251420 0.861514920 0.503594010 C12 C 0.844812890 0.554604630 0.611336610 C13 C 0.861625440 0.858959970 0.730371430 C14 C 0.954197290 0.959912990 0.688540940 C15 C 0.881316280 0.568623130 0.688723350 C16 C 0.861588040 0.653957220 0.646768270 C17 C 0.827847640 0.860715470 0.801788700 C18 C 0.861677000 0.857980690 0.646657100 C19 C 0.845060690 0.961909520 0.765408300 C20 C 0.920977650 0.857870850 0.688570690 C21 C 0.809496230 0.549281930 0.840543410 C22 C 0.954409230 0.554402680 0.688816090 C23 C 0.844721200 0.556413360 0.766064360 C24 C 0.861536170 0.654936200 0.730530080 C25 C 0.827561290 0.657564810 0.802362190 C26 C 0.794030380 0.865829580 0.873309080 C27 C 1.058374500 0.665871350 0.688869240 C28 C 0.792990920 0.666365680 0.501215110 C29 C 0.792769920 0.670739410 0.875945250 N1 N 1.022386400 0.955995490 0.688623430 N2 N 0.811117310 0.956388590 0.539251360 N3 N 0.810941660 0.959870580 0.837558850 H1 H 0.881522000 1.101545620 0.688369040 H2 H 1.022078690 1.101363270 0.688524350 H3 H 0.845221440 1.116908910 0.611364580 H4 H 0.811357950 1.101755280 0.539538050 H5 H 0.844118080 0.398257780 0.610087850 H6 H 0.954245170 1.116707440 0.688435700 H7 H 0.881257130 0.411448820 0.688826610 H8 H 0.845129380 1.118703540 0.765294320 H9 H 0.955625460 0.398052350 0.688926410 H10 H 0.844025470 0.400097910 0.767517960 H11 H 0.811180090 1.105228440 0.837078600 H12 H 0.779181050 0.600580070 0.904681410 H13 H 0.779436900 0.595537600 0.472547310 H14 H 1.085460670 0.594968280 0.688948800 H15 H 0.782016640 0.953504380 0.477484670 H16 H 1.080710150 0.952947470 0.688696870 H17 H 0.781762570 0.958426020 0.899273300 O1 O 1.025679640 0.368207200 0.689023680 O2 O 0.808961170 0.372179330 0.841675480 O3 O 0.809132600 0.368609470 0.535914780 #END data_TH1_00864 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 30.2003 _cell_length_b 11.2895 _cell_length_c 19.7022 _cell_angle_alpha 90.0 _cell_angle_beta 120.0868 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.413818260 1.365342240 0.777255520 C2 C 0.518123020 1.816554580 0.883113520 C3 C 0.408644740 1.335545520 0.555102700 C4 C 0.487127120 1.489629820 0.886068860 C5 C 0.511446110 1.600789290 0.909679670 C6 C 0.441746940 1.131282230 0.514278660 C7 C 0.394690130 1.442388300 0.648967930 C8 C 0.405752440 1.331413320 0.477539890 C9 C 0.492798690 1.698895820 0.858859670 C10 C 0.427620280 1.238850250 0.607101880 C11 C 0.578529590 1.721753370 1.007906160 C12 C 0.449453880 1.684608640 0.783964180 C13 C 0.358679290 1.396414360 0.753505750 C14 C 0.430182520 1.243733220 0.680500680 C15 C 0.378596260 1.545277980 0.682213450 C16 C 0.425670630 1.576182580 0.760819060 C17 C 0.278367250 1.378911280 0.750177220 C18 C 0.444785050 1.478379030 0.812425770 C19 C 0.328778000 1.338894460 0.777708880 C20 C 0.413823790 1.344661720 0.700638090 C21 C 0.205717940 1.519149690 0.669316640 C22 C 0.392215500 1.437462340 0.577352360 C23 C 0.290306700 1.533109730 0.675058040 C24 C 0.339515900 1.494172290 0.701865810 C25 C 0.258817460 1.476155380 0.698737630 C26 C 0.198253440 1.359760050 0.747680660 C27 C 0.423920670 1.221073980 0.461597160 C28 C 0.562563390 1.819566560 0.961930150 C29 C 0.177129550 1.452657880 0.698170690 N1 N 0.443761950 1.138674700 0.585044420 N2 N 0.554115990 1.615111600 0.983341820 N3 N 0.247287810 1.323029930 0.773373290 H1 H 0.428584690 1.289912800 0.817095570 H2 H 0.457325170 1.069590030 0.622342270 H3 H 0.501824030 1.414472680 0.925733350 H4 H 0.567394760 1.544792260 1.019607240 H5 H 0.436050560 1.761839120 0.746228590 H6 H 0.444888330 1.168621420 0.720203410 H7 H 0.363854810 1.620591400 0.642431560 H8 H 0.343497060 1.263758780 0.817388870 H9 H 0.377805830 1.510375440 0.536008340 H10 H 0.274123960 1.607693280 0.635419350 H11 H 0.261354900 1.253465610 0.810182240 H12 H 0.138221790 1.479571950 0.678887660 H13 H 0.582699570 1.902684280 0.983050680 H14 H 0.422814730 1.212529470 0.406090730 H15 H 0.611451180 1.722284950 1.066609130 H16 H 0.455401960 1.048667830 0.503473030 H17 H 0.177613500 1.309308990 0.769733910 O1 O 0.389341540 1.414804990 0.431395570 O2 O 0.187965320 1.603756420 0.624420520 O3 O 0.502457750 1.903149670 0.839646810 #END data_TH1_00865 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 20.5336 _cell_length_b 11.8682 _cell_length_c 26.2613 _cell_angle_alpha 90.0 _cell_angle_beta 53.4242 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.300952880 0.452218070 0.237602740 C2 C 0.567840790 0.753362090 0.159761620 C3 C 0.311483960 0.234462380 0.364054220 C4 C 0.355143610 0.655819790 0.222443800 C5 C 0.421491360 0.726274650 0.203076910 C6 C 0.173911670 0.188925480 0.486299840 C7 C 0.373179180 0.329092870 0.263687590 C8 C 0.319564100 0.158596630 0.405067020 C9 C 0.497434150 0.679908870 0.180323370 C10 C 0.236263250 0.282559050 0.386095950 C11 C 0.476089300 0.912836460 0.187753340 C12 C 0.506340600 0.562004390 0.177141370 C13 C 0.335711310 0.378817050 0.178897730 C14 C 0.229301090 0.354370310 0.346791260 C15 C 0.440682260 0.364407090 0.195732110 C16 C 0.441651800 0.493110120 0.196025280 C17 C 0.340269640 0.287904020 0.095132240 C18 C 0.365715320 0.540758340 0.218778990 C19 C 0.299965560 0.358002980 0.149105520 C20 C 0.297281950 0.376836130 0.286404500 C21 C 0.458968710 0.165784860 0.015087970 C22 C 0.379859250 0.259019330 0.302115230 C23 C 0.450881920 0.262685800 0.103434680 C24 C 0.411631350 0.331077180 0.156120870 C25 C 0.415895940 0.239838450 0.071962960 C26 C 0.343577700 0.197629080 0.011630790 C27 C 0.244384440 0.139968980 0.468037290 C28 C 0.550666800 0.873715820 0.165437430 C29 C 0.416354760 0.148802730 -0.013069600 N1 N 0.169082420 0.258240030 0.447073180 N2 N 0.412904580 0.842334320 0.206168260 N3 N 0.305983860 0.265260070 0.064066460 H1 H 0.242378020 0.489028330 0.255157470 H2 H 0.115319820 0.292745430 0.462746490 H3 H 0.296787580 0.692450710 0.239934410 H4 H 0.358509840 0.875327430 0.222467740 H5 H 0.565571660 0.528949500 0.159414860 H6 H 0.170968550 0.391055450 0.364256920 H7 H 0.499167000 0.327652950 0.178208690 H8 H 0.241617470 0.394675950 0.166606080 H9 H 0.436881960 0.220665660 0.286564070 H10 H 0.509143820 0.224402220 0.084421830 H11 H 0.251866380 0.299740560 0.080727380 H12 H 0.444548410 0.095700480 -0.054610150 H13 H 0.599434010 0.931660050 0.151243550 H14 H 0.246244350 0.085528920 0.500177880 H15 H 0.462189470 1.001935130 0.192299940 H16 H 0.117462360 0.176082530 0.532878770 H17 H 0.311015880 0.185994840 -0.008631980 O1 O 0.384616850 0.115863200 0.386726590 O2 O 0.524932060 0.123055100 -0.005833640 O3 O 0.634532290 0.714559340 0.139805770 #END data_TH1_00866 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,1/2+z 3 1/2-x,+y,1/2+z 4 1/2+x,-y,+z _cell_length_a 26.769 _cell_length_b 11.0411 _cell_length_c 12.914 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.412506850 0.401668390 0.141233300 C2 C 0.447906070 0.886787110 0.296994140 C3 C 0.306980420 0.274781320 0.369196430 C4 C 0.416741090 0.632668210 0.107506820 C5 C 0.425629020 0.749169170 0.148255060 C6 C 0.216639290 0.168977960 0.311393420 C7 C 0.385202620 0.367511300 0.320146690 C8 C 0.272386330 0.233065720 0.451929880 C9 C 0.438443670 0.764381320 0.253154970 C10 C 0.294674860 0.261472260 0.263846830 C11 C 0.430251390 0.964650300 0.122824210 C12 C 0.442280950 0.661558200 0.317050240 C13 C 0.460558870 0.335233900 0.170317830 C14 C 0.327766820 0.301340630 0.186040680 C15 C 0.436131930 0.427334240 0.335394260 C16 C 0.433617550 0.547784350 0.277415050 C17 C 0.533297140 0.211748170 0.143899030 C18 C 0.420780520 0.533767900 0.171930390 C19 C 0.489890780 0.267559050 0.104546560 C20 C 0.372391650 0.353600120 0.214638800 C21 C 0.592211210 0.166447380 0.291158860 C22 C 0.352859220 0.328541260 0.395980900 C23 C 0.515798530 0.294606430 0.314073020 C24 C 0.473418850 0.349138220 0.275801800 C25 C 0.546527010 0.224876500 0.248782480 C26 C 0.605921090 0.087838600 0.115712610 C27 C 0.226191190 0.179068280 0.414026390 C28 C 0.442703170 0.985552150 0.222896400 C29 C 0.620752240 0.096842550 0.215690270 N1 N 0.249497890 0.208536440 0.237725960 N2 N 0.421869110 0.850528500 0.085569380 N3 N 0.563606440 0.143062410 0.079832950 H1 H 0.402601070 0.390910200 0.059842950 H2 H 0.240769480 0.199102190 0.162297590 H3 H 0.406871770 0.621912180 0.026441190 H4 H 0.412692410 0.839432530 0.010536000 H5 H 0.452206210 0.676316420 0.397445690 H6 H 0.317915600 0.290643660 0.104959800 H7 H 0.446018810 0.438077610 0.416663470 H8 H 0.480011460 0.256854500 0.023481190 H9 H 0.361229050 0.337473500 0.477752540 H10 H 0.527007020 0.302954810 0.394417080 H11 H 0.554068370 0.133788940 0.004812310 H12 H 0.654422150 0.052070480 0.241723940 H13 H 0.449096970 1.076917790 0.250034040 H14 H 0.199433810 0.146906110 0.470432710 H15 H 0.426220780 1.036852060 0.066656870 H16 H 0.182535200 0.129131010 0.281776950 H17 H 0.626635400 0.036546000 0.058542590 O1 O 0.282430250 0.243893210 0.544209490 O2 O 0.604373900 0.176782050 0.382378180 O3 O 0.459105240 0.901935980 0.388252120 #END data_TH1_00867 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,+z 3 1/4-x,1/4+y,1/4+z 4 1/4+x,1/4-y,1/4+z 5 +x,1/2+y,1/2+z 6 -x,1/2-y,1/2+z 7 1/4-x,3/4+y,3/4+z 8 1/4+x,3/4-y,3/4+z 9 1/2+x,+y,1/2+z 10 1/2-x,-y,1/2+z 11 3/4-x,1/4+y,3/4+z 12 3/4+x,1/4-y,3/4+z 13 1/2+x,1/2+y,+z 14 1/2-x,1/2-y,+z 15 3/4-x,3/4+y,1/4+z 16 3/4+x,3/4-y,1/4+z _cell_length_a 16.4569 _cell_length_b 41.3738 _cell_length_c 16.5225 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.218415650 0.178236140 0.133461170 C2 C -0.069937980 0.220550810 -0.038257910 C3 C 0.245323400 0.082768080 0.031978870 C4 C 0.145841470 0.221472080 0.046146890 C5 C 0.074591940 0.230917870 0.005075250 C6 C 0.392962070 0.061819350 -0.031950510 C7 C 0.166298620 0.124719890 0.096317430 C8 C 0.250213960 0.049544320 -0.002003120 C9 C 0.005541650 0.210844880 0.004837710 C10 C 0.313442680 0.103338160 0.032108380 C11 C 0.003304670 0.269952040 -0.076104410 C12 C 0.008515660 0.181140680 0.046220620 C13 C 0.186178930 0.171556330 0.218536310 C14 C 0.308114720 0.134795420 0.064502380 C15 C 0.091614890 0.140693210 0.133937200 C16 C 0.078003710 0.171881490 0.086336320 C17 C 0.180864680 0.174851490 0.363545380 C18 C 0.146921180 0.192266810 0.086105470 C19 C 0.218038140 0.183382950 0.289685450 C20 C 0.235165630 0.145131860 0.096077790 C21 C 0.072512690 0.145398710 0.442210540 C22 C 0.171612620 0.094024240 0.064677830 C23 C 0.081078800 0.142859520 0.290986850 C24 C 0.117283090 0.151159380 0.218842550 C25 C 0.112228220 0.154560560 0.364694900 C26 C 0.176686350 0.178481440 0.508755450 C27 C 0.329814870 0.040839480 -0.033940180 C28 C -0.065135550 0.251799350 -0.078697510 C29 C 0.110601720 0.159086150 0.514092910 N1 N 0.385899130 0.092193870 -0.000115330 N2 N 0.071491220 0.260132430 -0.035718650 N3 N 0.211388930 0.186327050 0.436177570 H1 H 0.271571140 0.193973360 0.133258350 H2 H 0.434563650 0.106953040 0.000041130 H3 H 0.198802680 0.237139830 0.045957950 H4 H 0.120970850 0.274456200 -0.035472810 H5 H -0.045644920 0.166238830 0.044883110 H6 H 0.361045650 0.150479390 0.064313120 H7 H 0.038541760 0.124978720 0.134134010 H8 H 0.270988980 0.199056160 0.289462580 H9 H 0.120299760 0.077601340 0.063674930 H10 H 0.028186290 0.127288650 0.293923630 H11 H 0.260505860 0.200842240 0.435212680 H12 H 0.084546070 0.153320440 0.572427800 H13 H -0.118110370 0.260235660 -0.111171640 H14 H 0.337326890 0.016967360 -0.059543720 H15 H 0.008008530 0.293225210 -0.105761890 H16 H 0.452533460 0.055785310 -0.055379780 H17 H 0.205808200 0.188872280 0.561476000 O1 O 0.191502050 0.031248080 -0.002694110 O2 O 0.012640260 0.127728710 0.444483280 O3 O -0.130763080 0.203383340 -0.039195090 #END data_TH1_00868 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,+z 3 1/4-x,1/4+y,1/4+z 4 1/4+x,1/4-y,1/4+z 5 +x,1/2+y,1/2+z 6 -x,1/2-y,1/2+z 7 1/4-x,3/4+y,3/4+z 8 1/4+x,3/4-y,3/4+z 9 1/2+x,+y,1/2+z 10 1/2-x,-y,1/2+z 11 3/4-x,1/4+y,3/4+z 12 3/4+x,1/4-y,3/4+z 13 1/2+x,1/2+y,+z 14 1/2-x,1/2-y,+z 15 3/4-x,3/4+y,1/4+z 16 3/4+x,3/4-y,1/4+z _cell_length_a 17.1457 _cell_length_b 38.0485 _cell_length_c 16.2076 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.526939730 0.233069380 0.563981240 C2 C 0.393226480 0.298908580 0.273913880 C3 C 0.608203030 0.136016490 0.456553390 C4 C 0.516254340 0.287332720 0.468171120 C5 C 0.482507630 0.302433440 0.397198370 C6 C 0.760498730 0.112483080 0.480447900 C7 C 0.508744590 0.179725870 0.481247580 C8 C 0.632228340 0.102310580 0.417685620 C9 C 0.429192870 0.283259570 0.348883650 C10 C 0.660824220 0.155762040 0.504447780 C11 C 0.469624740 0.351765000 0.305440140 C12 C 0.409938840 0.248725680 0.372363350 C13 C 0.454888230 0.221727830 0.612614810 C14 C 0.637407040 0.187685970 0.541026790 C15 C 0.428560110 0.197071320 0.475726970 C16 C 0.442820410 0.233944250 0.441611020 C17 C 0.370483400 0.216459870 0.730201930 C18 C 0.496276140 0.253486760 0.489592910 C19 C 0.440144350 0.228925360 0.694406870 C20 C 0.562164370 0.199299250 0.529204160 C21 C 0.243085110 0.183670250 0.720252630 C22 C 0.531701780 0.148572800 0.445595970 C23 C 0.333447180 0.190023770 0.599741000 C24 C 0.401408350 0.202167430 0.564702600 C25 C 0.316737260 0.196952140 0.683176850 C26 C 0.286846570 0.211500010 0.848747880 C27 C 0.712832170 0.092244100 0.433721320 C28 C 0.418009030 0.334776550 0.256333260 C29 C 0.232756140 0.192607010 0.807009850 N1 N 0.736071860 0.143338950 0.515119050 N2 N 0.501357500 0.336409810 0.373927710 N3 N 0.353885630 0.223234250 0.812298990 H1 H 0.568182790 0.248159120 0.600974770 H2 H 0.773626500 0.157509790 0.549413880 H3 H 0.557339910 0.302353650 0.505035300 H4 H 0.539522270 0.350080260 0.408586180 H5 H 0.368720610 0.234661780 0.333868370 H6 H 0.678468290 0.202725370 0.577879960 H7 H 0.387384180 0.182003540 0.438785360 H8 H 0.481240280 0.243954620 0.731239420 H9 H 0.492602750 0.132759470 0.408389780 H10 H 0.290893940 0.174934190 0.565216930 H11 H 0.392425690 0.237197380 0.845831400 H12 H 0.180294550 0.183692750 0.837588440 H13 H 0.393927640 0.347640360 0.202555040 H14 H 0.733894260 0.067963170 0.407123390 H15 H 0.488713960 0.378411750 0.293375750 H16 H 0.820539820 0.105435820 0.493035250 H17 H 0.280188930 0.218391900 0.913207740 O1 O 0.587218270 0.084719600 0.375694570 O2 O 0.195499010 0.166606980 0.680289230 O3 O 0.346642660 0.282615690 0.230968190 #END data_TH1_00869 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,1/2+y,1/2-z 4 1/2-x,-y,1/2+z _cell_length_a 13.9056 _cell_length_b 17.4342 _cell_length_c 10.4465 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.064566450 0.999969590 0.920335510 C2 C -0.012077370 0.999985860 0.374633480 C3 C 0.262713660 1.189887120 0.942559410 C4 C -0.058742000 0.999962890 0.734531930 C5 C -0.074459940 0.999973440 0.601190280 C6 C 0.236436490 1.308588120 1.117872640 C7 C 0.208711510 1.069917140 0.851978140 C8 C 0.333880750 1.253533330 0.944927570 C9 C 0.003610820 0.999980570 0.515439370 C10 C 0.183636240 1.189144900 1.026650180 C11 C -0.184642600 1.000016780 0.423747420 C12 C 0.097830440 0.999984760 0.564596480 C13 C 0.129649470 0.930084110 0.936952590 C14 C 0.116602110 1.128492820 1.023578750 C15 C 0.210104110 0.999991100 0.763873370 C16 C 0.113307890 0.999977660 0.694708640 C17 C 0.183731440 0.810825840 1.026654260 C18 C 0.034269950 0.999964950 0.779777430 C19 C 0.116666350 0.871456690 1.023579650 C20 C 0.129618510 1.069867180 0.936955120 C21 C 0.333992860 0.746473660 0.944912600 C22 C 0.274067680 1.129160180 0.855116260 C23 C 0.274122120 0.870831560 0.855104850 C24 C 0.208741590 0.930056680 0.851972190 C25 C 0.262802960 0.810103000 0.942553920 C26 C 0.236599700 0.691407500 1.117898590 C27 C 0.313975420 1.312782550 1.039719360 C28 C -0.112824910 1.000022590 0.336162820 C29 C 0.314133650 0.687232510 1.039734230 N1 N 0.172650580 1.248987180 1.112594800 N2 N -0.167100590 0.999987740 0.552533270 N3 N 0.172783950 0.750988690 1.112618420 H1 H 0.003557480 0.999964150 0.985923480 H2 H 0.116016660 1.248338600 1.172677060 H3 H -0.119491070 0.999959880 0.799895900 H4 H -0.222854860 0.999987040 0.614065540 H5 H 0.156371840 0.999998630 0.496075990 H6 H 0.055821500 1.128463340 1.088890860 H7 H 0.271020500 1.000002790 0.698384040 H8 H 0.055892530 0.871471300 1.088902820 H9 H 0.335691340 1.131419770 0.791676700 H10 H 0.335743100 0.868590930 0.791659000 H11 H 0.116153670 0.751623470 1.172707250 H12 H 0.363330010 0.639341880 1.046251310 H13 H -0.129032930 1.000049240 0.234903440 H14 H 0.363138260 1.360695750 1.046220790 H15 H -0.259899670 1.000033360 0.396991740 H16 H 0.220476270 1.352046030 1.188864040 H17 H 0.220672450 0.647953780 1.188909750 O1 O 0.403282800 1.255232630 0.872373480 O2 O 0.403421310 0.744811910 0.872401080 O3 O 0.055038220 1.000016990 0.298310420 #END data_TH1_00870 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,+y,1/2-z 4 1/2-x,1/2-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,-y,1/2+z 8 1/2+x,1/2+y,1/2-z _cell_length_a 18.7109 _cell_length_b 11.2867 _cell_length_c 27.1652 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.300013960 0.679241200 0.943772750 C2 C 0.231501980 0.851672740 0.748278800 C3 C 0.354931000 1.009223950 1.014409060 C4 C 0.211932150 0.687503110 0.870308030 C5 C 0.197193740 0.731206230 0.822754610 C6 C 0.294410160 1.074822400 1.104125200 C7 C 0.365201490 0.867456710 0.948180300 C8 C 0.376345560 1.124255570 1.036649940 C9 C 0.246457090 0.805058550 0.798431140 C10 C 0.305245050 0.934582100 1.037893880 C11 C 0.118102690 0.743089180 0.753146150 C12 C 0.310792930 0.834831730 0.822239180 C13 C 0.372527170 0.619766410 0.936208840 C14 C 0.285334790 0.825685990 1.016471250 C15 C 0.391954680 0.815606030 0.899613240 C16 C 0.325266490 0.792263790 0.868651650 C17 C 0.460272260 0.464860840 0.940622920 C18 C 0.275339280 0.718167990 0.892667480 C19 C 0.390662460 0.506550190 0.950383100 C20 C 0.315249940 0.793321800 0.972150670 C21 C 0.584117010 0.494689780 0.906269820 C22 C 0.384573240 0.973706740 0.969144760 C23 C 0.490423380 0.652965740 0.902719280 C24 C 0.422509740 0.693806100 0.912217320 C25 C 0.510554090 0.537684150 0.916757640 C26 C 0.547323700 0.308527050 0.945447000 C27 C 0.341847000 1.150644270 1.083486830 C28 C 0.163142390 0.814408730 0.727739960 C29 C 0.598185080 0.373958080 0.922652330 N1 N 0.276162650 0.969774550 1.082434920 N2 N 0.133918160 0.702080750 0.799237560 N3 N 0.480237930 0.351456290 0.954399700 H1 H 0.261471200 0.622082100 0.962285020 H2 H 0.240621790 0.916227260 1.099174760 H3 H 0.173554380 0.630568970 0.888761370 H4 H 0.098744290 0.649230530 0.816711420 H5 H 0.347594660 0.891861320 0.802532610 H6 H 0.246945190 0.768722740 1.034897470 H7 H 0.430436350 0.872686510 0.881130350 H8 H 0.352259660 0.449640940 0.968825000 H9 H 0.422670860 1.033148460 0.952003980 H10 H 0.530362370 0.706820490 0.884418950 H11 H 0.444174020 0.299501920 0.971472080 H12 H 0.650782890 0.337479910 0.916099000 H13 H 0.149096670 0.845403720 0.691329610 H14 H 0.355179660 1.233117020 1.101560200 H15 H 0.067106790 0.714469590 0.738491190 H16 H 0.268246990 1.092903100 1.138892270 H17 H 0.556783110 0.218696620 0.957875260 O1 O 0.419562960 1.190580770 1.016742640 O2 O 0.628730060 0.556838610 0.885514980 O3 O 0.273759010 0.916205730 0.726467630 #END data_TH1_00871 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 19.0594 _cell_length_b 14.0717 _cell_length_c 10.5875 _cell_angle_alpha 90.0 _cell_angle_beta 65.7887 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.252368290 0.292800490 0.750467820 C2 C 0.002579580 0.341004490 1.292298700 C3 C 0.446014520 0.316372320 0.860385610 C4 C 0.123497970 0.232778660 0.938921090 C5 C 0.063822300 0.246919660 1.071198540 C6 C 0.563057780 0.180966580 0.775880040 C7 C 0.325572440 0.372660180 0.863597890 C8 C 0.511053340 0.329026960 0.902041330 C9 C 0.065188770 0.325352690 1.152658100 C10 C 0.443169580 0.237972480 0.780064290 C11 C -0.055809010 0.195523530 1.250898550 C12 C 0.127046840 0.389667100 1.100281960 C13 C 0.253087940 0.387711050 0.679899220 C14 C 0.381222860 0.226692410 0.741140290 C15 C 0.256258020 0.438333500 0.898979820 C16 C 0.185341990 0.375976690 0.971204840 C17 C 0.252831550 0.492672070 0.501250230 C18 C 0.183267720 0.296922470 0.890454090 C19 C 0.251903170 0.399739480 0.551711330 C20 C 0.323418410 0.293605990 0.782912550 C21 C 0.255928950 0.670391790 0.528368660 C22 C 0.386080100 0.383555870 0.901486290 C23 C 0.256100720 0.557467590 0.711117390 C24 C 0.255201290 0.466817340 0.760530930 C25 C 0.254932810 0.572055220 0.580501550 C26 C 0.252556080 0.596479720 0.321010130 C27 C 0.569288630 0.254652790 0.852947320 C28 C -0.057984820 0.269404900 1.334423020 C29 C 0.254568560 0.675797230 0.391920600 N1 N 0.502233720 0.171971910 0.739775830 N2 N 0.002882470 0.183735030 1.123030060 N3 N 0.251694020 0.507247190 0.372741930 H1 H 0.250739330 0.231791160 0.688215170 H2 H 0.500081270 0.115930270 0.682305120 H3 H 0.121899020 0.172016610 0.876880700 H4 H 0.002024460 0.127660790 1.064569450 H5 H 0.126411140 0.449313360 1.165536590 H6 H 0.379575910 0.165933670 0.679132870 H7 H 0.257887320 0.499246220 0.961143490 H8 H 0.250285820 0.338954200 0.489725230 H9 H 0.389967930 0.443104340 0.963254250 H10 H 0.257720200 0.620044040 0.769575190 H11 H 0.250191610 0.450343350 0.316210380 H12 H 0.255212460 0.745419690 0.348181320 H13 H -0.105218400 0.276771830 1.435062750 H14 H 0.618122890 0.259771760 0.879828480 H15 H -0.100273700 0.141653010 1.280400940 H16 H 0.605736380 0.125054320 0.738481350 H17 H 0.251520570 0.599084860 0.219540140 O1 O 0.514569790 0.396880990 0.972075480 O2 O 0.257782690 0.740520230 0.595882750 O3 O 0.002739330 0.408932560 1.364917500 #END data_TH1_00872 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 +x,-y,1/2+z 3 1/2+x,1/2+y,+z 4 1/2+x,1/2-y,1/2+z _cell_length_a 14.1667 _cell_length_b 18.6659 _cell_length_c 10.3798 _cell_angle_alpha 90.0 _cell_angle_beta 79.9512 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.371458490 1.138036480 0.028176370 C2 C 0.365221830 1.201458840 0.576559790 C3 C 0.134817890 0.989738420 0.062988800 C4 C 0.369130140 1.232035900 0.212235020 C5 C 0.367604830 1.245291270 0.346315840 C6 C -0.011638130 1.006988250 -0.082186280 C7 C 0.283616190 1.031300740 0.120152860 C8 C 0.055468120 0.936551470 0.079909440 C9 C 0.366823160 1.188138960 0.434950100 C10 C 0.136497520 1.047661550 -0.024198850 C11 C 0.365336250 1.329417230 0.522312790 C12 C 0.367575640 1.117392100 0.387937310 C13 C 0.459124110 1.089537140 -0.005877310 C14 C 0.212107130 1.097771180 -0.039480250 C15 C 0.370028630 1.031455060 0.189986140 C16 C 0.369060330 1.104353350 0.257108570 C17 C 0.609274110 1.048501720 -0.127426380 C18 C 0.369839230 1.162233980 0.169134470 C19 C 0.533319270 1.098342350 -0.109612840 C20 C 0.284440470 1.089223510 0.032259710 C21 C 0.689128640 0.937689320 -0.058425840 C22 C 0.209764330 0.982443510 0.134936710 C23 C 0.532591470 0.983025240 0.064463620 C24 C 0.458396500 1.031615230 0.081998160 C25 C 0.609425220 0.990586610 -0.040628970 C26 C 0.759638470 1.008352770 -0.250608400 C27 C -0.017569630 0.950133720 -0.000088050 C28 C 0.364521760 1.276943570 0.612625630 C29 C 0.764165900 0.951522240 -0.170782780 N1 N 0.062640860 1.054701640 -0.094866460 N2 N 0.366838360 1.314856210 0.392872340 N3 N 0.684978290 1.055801390 -0.230767700 H1 H 0.372053400 1.182715100 -0.039652340 H2 H 0.063988420 1.096187160 -0.157197350 H3 H 0.369720130 1.276523530 0.144640020 H4 H 0.367394340 1.355668150 0.329279560 H5 H 0.366932130 1.074585390 0.458659090 H6 H 0.212729580 1.142282960 -0.107031020 H7 H 0.369426790 0.986844240 0.257714520 H8 H 0.533886710 1.142848850 -0.177162530 H9 H 0.206377640 0.937276670 0.201230060 H10 H 0.534828520 0.937871300 0.129535350 H11 H 0.684722170 1.097281020 -0.292754950 H12 H 0.824197280 0.914919820 -0.189080600 H13 H 0.363330480 1.290191350 0.714334800 H14 H -0.077262290 0.913325730 0.007769510 H15 H 0.364848820 1.385780320 0.547251830 H16 H -0.065196490 1.017946560 -0.142376320 H17 H 0.814691820 1.019495600 -0.334531720 O1 O 0.052698300 0.885698390 0.155456520 O2 O 0.690559560 0.886824180 0.016161940 O3 O 0.364489750 1.152356530 0.655391200 #END data_TH1_00873 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,+y,1/2-z 4 1/2-x,1/2-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,-y,1/2+z 8 1/2+x,1/2+y,1/2-z _cell_length_a 48.2693 _cell_length_b 12.5194 _cell_length_c 13.3698 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.163723440 0.391810690 0.890206770 C2 C 0.238372880 0.705610380 1.061037060 C3 C 0.086847260 0.493939340 1.024101070 C4 C 0.201981450 0.534327420 0.864958020 C5 C 0.219822800 0.609905590 0.909282010 C6 C 0.039534610 0.528380170 0.908982930 C7 C 0.135062860 0.443367950 1.033773400 C8 C 0.061055780 0.529075870 1.075261790 C9 C 0.219651440 0.626141120 1.013450550 C10 C 0.087533970 0.478220500 0.919891080 C11 C 0.255346050 0.743276820 0.891664290 C12 C 0.201394670 0.565827820 1.072984730 C13 C 0.170856190 0.290594970 0.948598190 C14 C 0.112104780 0.444875210 0.872163970 C15 C 0.163000720 0.420308740 1.082923220 C16 C 0.183966110 0.492031800 1.029854110 C17 C 0.183298670 0.106677480 0.972750810 C18 C 0.184347270 0.476502880 0.925152140 C19 C 0.177169170 0.192443960 0.908078170 C20 C 0.135471570 0.427870720 0.929069210 C21 C 0.189413340 0.031114450 1.146105080 C22 C 0.111062460 0.475910610 1.080228340 C23 C 0.176456820 0.222220190 1.116319780 C24 C 0.170467590 0.306018300 1.053313920 C25 C 0.182984780 0.120964820 1.077164310 C26 C 0.195759540 -0.077759170 0.995215450 C27 C 0.037474950 0.544945820 1.008816870 C28 C 0.256217650 0.762766250 0.991262440 C29 C 0.195820700 -0.069404620 1.096217560 N1 N 0.063671280 0.496029690 0.864853030 N2 N 0.237807240 0.669395650 0.850883330 N3 N 0.189727480 0.006938310 0.934433690 H1 H 0.164025560 0.379868170 0.809420310 H2 H 0.064209530 0.484731620 0.790297520 H3 H 0.202275120 0.522409130 0.784491370 H4 H 0.237893820 0.657651860 0.776363560 H5 H 0.201763070 0.580219440 1.152924080 H6 H 0.112415470 0.432969650 0.791696420 H7 H 0.162697580 0.432239730 1.163586600 H8 H 0.177466480 0.180573430 0.827605500 H9 H 0.109854440 0.488716450 1.160296300 H10 H 0.176389180 0.230611140 1.197016020 H11 H 0.189939580 -0.003104310 0.859699410 H12 H 0.200677470 -0.137903090 1.142287520 H13 H 0.270325770 0.821746570 1.021253810 H14 H 0.018083650 0.570546370 1.041499130 H15 H 0.268444290 0.784923650 0.838686020 H16 H 0.022245140 0.539753440 0.858445360 H17 H 0.200466500 -0.151754820 0.956822790 O1 O 0.060040210 0.543247250 1.166034120 O2 O 0.189240170 0.041953370 1.237350530 O3 O 0.238527300 0.720955840 1.151714270 #END data_TH1_00874 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,1/2+y,1/2-z 4 1/2-x,-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,1/2-y,1/2+z 8 1/2+x,+y,1/2-z _cell_length_a 10.4754 _cell_length_b 20.6491 _cell_length_c 25.4513 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.854873340 0.190947580 0.913818640 C2 C 0.317787680 0.156456570 0.866135050 C3 C 0.863811790 0.113923080 1.071328540 C4 C 0.679756490 0.148064620 0.850972070 C5 C 0.548280270 0.140596340 0.840765840 C6 C 1.042053840 0.020615100 1.101037770 C7 C 0.776298160 0.183990340 1.004415070 C8 C 0.861371090 0.089543950 1.126295770 C9 C 0.456696340 0.164047130 0.876478410 C10 C 0.953813370 0.090664970 1.034859810 C11 C 0.380439630 0.102033970 0.784396240 C12 C 0.498113520 0.195127160 0.922637740 C13 C 0.865259520 0.263957990 0.922516190 C14 C 0.955265690 0.114133920 0.982838460 C15 C 0.687521950 0.234719590 0.980463920 C16 C 0.626394280 0.202457120 0.932665050 C17 C 0.948591350 0.371406610 0.911269890 C18 C 0.717376300 0.178688140 0.896473250 C19 C 0.951715950 0.304874200 0.898869190 C20 C 0.867192660 0.160229700 0.968182870 C21 C 0.854352960 0.465815640 0.960640820 C22 C 0.775026600 0.161030460 1.055172810 C23 C 0.771447560 0.352726390 0.970776220 C24 C 0.774360610 0.287775720 0.958722610 C25 C 0.858560520 0.395749730 0.947256820 C26 C 1.033553360 0.478613150 0.899420320 C27 C 0.958132850 0.040926660 1.138016160 C28 C 0.287529110 0.123448840 0.817073690 C29 C 0.949506280 0.505133010 0.933660950 N1 N 1.041065310 0.044304780 1.050873000 N2 N 0.507235210 0.110017610 0.795379600 N3 N 1.034208890 0.413860620 0.888190210 H1 H 0.925026110 0.172595800 0.885882290 H2 H 1.105379820 0.027731960 1.024713600 H3 H 0.749665580 0.129790260 0.823156620 H4 H 0.572931870 0.093272290 0.769882750 H5 H 0.425238600 0.212628700 0.949335000 H6 H 1.025125310 0.095868150 0.954998210 H7 H 0.617474840 0.253038850 1.008359900 H8 H 1.021586650 0.286578080 0.871046830 H9 H 0.706994450 0.177945670 1.084183610 H10 H 0.703347280 0.372979780 0.998314930 H11 H 1.098547340 0.396336840 0.862452110 H12 H 0.951409240 0.556549400 0.941727310 H13 H 0.188027290 0.116394840 0.807281120 H14 H 0.961344380 0.021246020 1.177375080 H15 H 0.359809030 0.077421710 0.747784250 H16 H 1.114591920 -0.015453740 1.109011650 H17 H 1.104909650 0.507043300 0.879007460 O1 O 0.783638140 0.109201520 1.158669920 O2 O 0.776613920 0.487976310 0.991930070 O3 O 0.236462380 0.176550770 0.896792250 #END data_TH1_00875 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,-z _cell_length_a 20.2057 _cell_length_b 11.358 _cell_length_c 12.3352 _cell_angle_alpha 90.0 _cell_angle_beta 93.0575 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.416375870 0.950492850 0.361753720 C2 C 0.322916180 0.784306390 -0.063856020 C3 C 0.230515040 1.056625640 0.488081730 C4 C 0.413305390 0.786481040 0.215706890 C5 C 0.389574140 0.749195980 0.111748200 C6 C 0.193082050 0.981151690 0.690938330 C7 C 0.310594660 1.056804700 0.349530660 C8 C 0.165739290 1.096698830 0.526519050 C9 C 0.348240760 0.822669770 0.045914850 C10 C 0.272303740 0.982241110 0.552198180 C11 C 0.384366920 0.600907910 -0.027611140 C12 C 0.330839220 0.934134110 0.085268560 C13 C 0.449242820 1.067648790 0.336164710 C14 C 0.333626770 0.944799020 0.514944100 C15 C 0.340039310 1.087962460 0.241673940 C16 C 0.353952050 0.970669130 0.186712820 C17 C 0.535229610 1.213758870 0.339583500 C18 C 0.395430140 0.896028010 0.252000940 C19 C 0.512262630 1.102095210 0.370488760 C20 C 0.352095360 0.982111810 0.414725750 C21 C 0.518138110 1.406981090 0.241536280 C22 C 0.250761290 1.093264200 0.386025320 C23 C 0.430295780 1.251338310 0.240833900 C24 C 0.407795420 1.142387560 0.270923440 C25 C 0.494458900 1.289031620 0.274636160 C26 C 0.622014750 1.358855810 0.344098970 C27 C 0.150612050 1.052610750 0.633365510 C28 C 0.344493140 0.667198110 -0.094944860 C29 C 0.585361110 1.435427160 0.281813770 N1 N 0.252244620 0.946327040 0.652595320 N2 N 0.406602370 0.639540010 0.072812400 N3 N 0.598347330 1.251095970 0.372735320 H1 H 0.448373330 0.892863720 0.412092440 H2 H 0.282224070 0.893104440 0.698338070 H3 H 0.445176660 0.729104220 0.265875640 H4 H 0.436179950 0.587109750 0.120058020 H5 H 0.298941530 0.988593200 0.032623550 H6 H 0.365514740 0.887395800 0.565057230 H7 H 0.308085870 1.145500190 0.191414440 H8 H 0.544120290 1.044674140 0.420635360 H9 H 0.217472440 1.150514610 0.338632730 H10 H 0.400134280 1.311337530 0.190907200 H11 H 0.627435110 1.197093350 0.419204460 H12 H 0.605488620 1.520063990 0.260541000 H13 H 0.327721760 0.634151420 -0.173929900 H14 H 0.104157060 1.078606450 0.665922850 H15 H 0.400913740 0.513732050 -0.049298040 H16 H 0.182700190 0.947529480 0.770431300 H17 H 0.672035860 1.378435520 0.374762530 O1 O 0.128600720 1.161527520 0.471807640 O2 O 0.483336920 1.473901210 0.184969390 O3 O 0.286811210 0.847065870 -0.122464900 #END data_TH1_00876 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 18.6584 _cell_length_b 14.5536 _cell_length_c 10.1837 _cell_angle_alpha 90.0 _cell_angle_beta 69.6051 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.252283700 0.699017390 0.022346820 C2 C -0.004346240 0.657706410 -0.169598850 C3 C 0.438713460 0.669542610 -0.370841090 C4 C 0.123432020 0.760205650 0.014803190 C5 C 0.062011910 0.747785230 -0.033897750 C6 C 0.557443130 0.797120390 -0.457091190 C7 C 0.319892060 0.618945780 -0.198085470 C8 C 0.501137920 0.655040430 -0.507650570 C9 C 0.060126920 0.671529990 -0.117639730 C10 C 0.439128640 0.745807150 -0.286119790 C11 C -0.057785310 0.800385270 -0.045681230 C12 C 0.120492390 0.607655250 -0.152266700 C13 C 0.252721010 0.607600020 0.095782860 C14 C 0.379641360 0.758869070 -0.156567550 C15 C 0.250166060 0.557495170 -0.132298870 C16 C 0.180486290 0.619668300 -0.104833420 C17 C 0.254336050 0.507028140 0.281672220 C18 C 0.181676070 0.696543000 -0.020804930 C19 C 0.254089320 0.596638700 0.229199070 C20 C 0.321002470 0.695822670 -0.114008300 C21 C 0.253446110 0.335013980 0.253359340 C22 C 0.378002520 0.606306200 -0.324496230 C23 C 0.251809780 0.443265650 0.063210840 C24 C 0.251571000 0.530674350 0.011820890 C25 C 0.253198680 0.429841980 0.199149260 C26 C 0.255988270 0.407579480 0.469194740 C27 C 0.560494970 0.725320370 -0.543495590 C28 C -0.063090760 0.728632080 -0.126501790 C29 C 0.254944400 0.330500450 0.395350780 N1 N 0.498949510 0.807923780 -0.332007950 N2 N 0.002534240 0.810541450 -0.000019610 N3 N 0.255709630 0.493605280 0.415405500 H1 H 0.253172970 0.758345270 0.087168230 H2 H 0.499131350 0.862443130 -0.271218210 H3 H 0.124341410 0.819292520 0.079368980 H4 H 0.004002890 0.865056040 0.059905800 H5 H 0.117351230 0.549702160 -0.216910020 H6 H 0.380503080 0.817954090 -0.091965830 H7 H 0.249280830 0.498261100 -0.197031710 H8 H 0.254980010 0.655748340 0.293735360 H9 H 0.379358440 0.548321010 -0.392131530 H10 H 0.250963320 0.382441870 0.002329080 H11 H 0.256522710 0.548932770 0.474269670 H12 H 0.255206220 0.263397460 0.440822330 H13 H -0.111546180 0.722519070 -0.160973550 H14 H 0.607542840 0.718689320 -0.641809950 H15 H -0.100858870 0.853724430 -0.012609710 H16 H 0.601000690 0.849992110 -0.481937020 H17 H 0.257105700 0.405591120 0.574789960 O1 O 0.501797640 0.588998440 -0.583035730 O2 O 0.252492460 0.266838720 0.183021840 O3 O -0.007023560 0.591686820 -0.242761090 #END data_TH1_00877 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,+z 3 1/4-x,1/4+y,1/4+z 4 1/4+x,1/4-y,1/4+z 5 +x,1/2+y,1/2+z 6 -x,1/2-y,1/2+z 7 1/4-x,3/4+y,3/4+z 8 1/4+x,3/4-y,3/4+z 9 1/2+x,+y,1/2+z 10 1/2-x,-y,1/2+z 11 3/4-x,1/4+y,3/4+z 12 3/4+x,1/4-y,3/4+z 13 1/2+x,1/2+y,+z 14 1/2-x,1/2-y,+z 15 3/4-x,3/4+y,1/4+z 16 3/4+x,3/4-y,1/4+z _cell_length_a 27.2794 _cell_length_b 13.3665 _cell_length_c 33.4566 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.615530720 0.453143210 0.219329580 C2 C 0.512935790 0.829543670 0.198437420 C3 C 0.546911800 0.349656190 0.327889750 C4 C 0.565573840 0.572337140 0.173880290 C5 C 0.540966730 0.664584260 0.169963270 C6 C 0.507651670 0.157683280 0.333784270 C7 C 0.588535240 0.475385430 0.288684370 C8 C 0.523807710 0.318984270 0.366236020 C9 C 0.538776540 0.732045490 0.202215960 C10 C 0.549068790 0.283679580 0.295149250 C11 C 0.494402450 0.779086250 0.129555080 C12 C 0.561516420 0.706194380 0.238530060 C13 C 0.666241400 0.486535680 0.233374390 C14 C 0.571071900 0.313553560 0.258930400 C15 C 0.612007470 0.576514090 0.279397630 C16 C 0.585547490 0.616192610 0.242408010 C17 C 0.754167550 0.495151380 0.233823620 C18 C 0.587477740 0.549124580 0.209784680 C19 C 0.710418970 0.457232230 0.217264610 C20 C 0.590461900 0.408397650 0.256034870 C21 C 0.798695060 0.602432080 0.284035740 C22 C 0.567047580 0.446097320 0.324011880 C23 C 0.707091730 0.590506180 0.282132810 C24 C 0.664356000 0.553569040 0.266011070 C25 C 0.752802260 0.561953080 0.266324330 C26 C 0.842249290 0.502660460 0.233741900 C27 C 0.504372620 0.217415770 0.366376550 C28 C 0.490941210 0.847259710 0.159373120 C29 C 0.843504620 0.567078470 0.264974890 N1 N 0.529220360 0.188820020 0.299054500 N2 N 0.518544130 0.690219330 0.134266260 N3 N 0.799205420 0.467177820 0.218331660 H1 H 0.617005620 0.401424850 0.194149830 H2 H 0.530804960 0.141733960 0.275589760 H3 H 0.567050370 0.520798820 0.148807230 H4 H 0.520154640 0.641833360 0.111228680 H5 H 0.559167800 0.759741080 0.262788280 H6 H 0.572549280 0.262063570 0.233841500 H7 H 0.610531260 0.628151090 0.304540210 H8 H 0.711875330 0.405710450 0.192185360 H9 H 0.564802980 0.495102670 0.349762930 H10 H 0.707285200 0.642031160 0.307152980 H11 H 0.800095970 0.419370150 0.195076400 H12 H 0.878156300 0.593808100 0.276495310 H13 H 0.471583990 0.916907330 0.154717050 H14 H 0.487082110 0.190602630 0.393423330 H15 H 0.478308130 0.790933600 0.100338940 H16 H 0.493429570 0.082030970 0.333325980 H17 H 0.875149610 0.475577570 0.219199270 O1 O 0.521554090 0.375425750 0.395119250 O2 O 0.798274580 0.660724770 0.312383500 O3 O 0.510606240 0.889355170 0.226212880 #END data_TH1_00878 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,+y,1/2-z 4 1/2-x,1/2-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,-y,1/2+z 8 1/2+x,1/2+y,1/2-z _cell_length_a 19.5428 _cell_length_b 13.1226 _cell_length_c 21.822 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.914415160 0.184162450 0.704454830 C2 C 0.647572380 0.093908100 0.807295790 C3 C 0.866598340 0.459573240 0.605383570 C4 C 0.840051890 0.140580390 0.799132220 C5 C 0.774337690 0.118932790 0.822414850 C6 C 0.944958570 0.635597210 0.619092610 C7 C 0.845479340 0.283751460 0.632115350 C8 C 0.847160820 0.551753200 0.569778500 C9 C 0.717118670 0.116654970 0.783268880 C10 C 0.923235870 0.460522210 0.645221110 C11 C 0.702028480 0.078376740 0.908188050 C12 C 0.726342980 0.136321590 0.720416590 C13 C 0.921316000 0.104680440 0.653681300 C14 C 0.941208020 0.372662700 0.678752720 C15 C 0.809487530 0.180425180 0.631133980 C16 C 0.790441390 0.157467550 0.697612240 C17 C 0.974216850 -0.029467290 0.595736080 C18 C 0.847475450 0.159510230 0.737420840 C19 C 0.975844460 0.039755510 0.645132240 C20 C 0.902480670 0.285725170 0.671962250 C21 C 0.915482600 -0.104982980 0.503465490 C22 C 0.828015960 0.369574210 0.599422660 C23 C 0.862821960 0.034989890 0.565640610 C24 C 0.864323500 0.102605880 0.613825160 C25 C 0.917772900 -0.032315970 0.555711730 C26 C 1.028136270 -0.163755970 0.538357100 C27 C 0.891161520 0.639788580 0.580043210 C28 C 0.644930080 0.075002220 0.873067150 C29 C 0.975462510 -0.170407060 0.498218460 N1 N 0.961106540 0.549203950 0.650993600 N2 N 0.765099470 0.099572080 0.884249320 N3 N 1.028223110 -0.095787620 0.585847400 H1 H 0.958399770 0.185733670 0.735191240 H2 H 1.001612270 0.549711130 0.679523810 H3 H 0.883877210 0.142156170 0.829732330 H4 H 0.806112240 0.101247520 0.912176030 H5 H 0.681271990 0.134004730 0.691495590 H6 H 0.985015690 0.374192410 0.709374030 H7 H 0.765568350 0.178864320 0.600445110 H8 H 1.019650700 0.041344860 0.675754020 H9 H 0.784724950 0.371319330 0.568383800 H10 H 0.820134770 0.030904990 0.534016080 H11 H 1.068558610 -0.093616780 0.614542380 H12 H 0.976914220 -0.224982350 0.461101510 H13 H 0.595749010 0.058023160 0.893372170 H14 H 0.879697110 0.709292660 0.555464920 H15 H 0.701072270 0.064531280 0.957114340 H16 H 0.978213460 0.700204520 0.627306640 H17 H 1.073110840 -0.211710240 0.535194120 O1 O 0.797951770 0.552460890 0.534824520 O2 O 0.866743940 -0.108618810 0.468051840 O3 O 0.597043280 0.091599660 0.773912560 #END data_TH1_00879 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 11.0131 _cell_length_b 14.1558 _cell_length_c 49.0262 _cell_angle_alpha 90.0 _cell_angle_beta 158.6456 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.822348390 0.751016080 0.028313130 C2 C 1.545362130 1.102766220 0.166147340 C3 C 1.506327720 0.601799740 0.223907070 C4 C 0.827848100 0.933857790 0.031294520 C5 C 1.011975010 1.017854290 0.066338590 C6 C 1.292184740 0.516602500 0.227280260 C7 C 1.378466820 0.692246040 0.156711210 C8 C 1.755833960 0.551514530 0.293213950 C9 C 1.348683360 1.014657670 0.128733870 C10 C 1.169011390 0.606600650 0.161143890 C11 C 1.036045940 1.187549970 0.072640490 C12 C 1.499721020 0.926317690 0.155789360 C13 C 0.870815250 0.702663480 0.010879620 C14 C 0.934548820 0.654461830 0.095709770 C15 C 1.444367600 0.743178950 0.143561570 C16 C 1.320404590 0.844264450 0.121659320 C17 C 0.709854780 0.623170650 -0.064014890 C18 C 0.982435950 0.848466390 0.059039110 C19 C 0.622592360 0.665721080 -0.057266380 C20 C 1.040470240 0.696536150 0.094072950 C21 C 1.140423850 0.573744590 -0.008566080 C22 C 1.606952880 0.645498650 0.220527010 C23 C 1.293423320 0.656827890 0.066780950 C24 C 1.208721460 0.698379230 0.073472500 C25 C 1.045393550 0.618443270 -0.002123420 C26 C 0.543115020 0.543618590 -0.140040850 C27 C 1.619953360 0.509361900 0.289526490 C28 C 1.360339470 1.189425520 0.132788020 C29 C 0.860726990 0.536755340 -0.082775420 N1 N 1.070730350 0.563531020 0.164637450 N2 N 0.864032300 1.104892170 0.039849780 N3 N 0.466311150 0.585327530 -0.131751340 H1 H 0.561604930 0.754301490 -0.019996400 H2 H 0.829245670 0.567053170 0.119662770 H3 H 0.568125680 0.937098430 -0.016825280 H4 H 0.623086730 1.107012560 -0.004799900 H5 H 1.759270850 0.926255990 0.203915330 H6 H 0.674802880 0.657752800 0.047576340 H7 H 1.704724470 0.739898730 0.191801800 H8 H 0.362898290 0.668999590 -0.105373990 H9 H 1.868361870 0.640526230 0.269777210 H10 H 1.549371720 0.652058540 0.113353110 H11 H 0.226382860 0.588787250 -0.175962510 H12 H 0.913465540 0.503333480 -0.091105110 H13 H 1.489612210 1.255983230 0.157480540 H14 H 1.788967840 0.471758130 0.338215360 H15 H 0.894509260 1.251187170 0.047088840 H16 H 1.186703930 0.485756890 0.223498150 H17 H 0.332147670 0.516561980 -0.195549860 O1 O 2.051063790 0.546564280 0.348527240 O2 O 1.431566600 0.568901430 0.044744990 O3 O 1.839209880 1.101458830 0.220625290 #END data_TH1_00880 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,-y,1/2-z 3 -x,1/2+y,1/2-z 4 1/2-x,1/2-y,+z 5 -x,-y,-z 6 1/2-x,+y,1/2+z 7 +x,1/2-y,1/2+z 8 1/2+x,1/2+y,-z _cell_length_a 29.3113 _cell_length_b 6.9181 _cell_length_c 36.0826 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.474783710 0.434120720 0.127740150 C2 C 0.640971620 0.034112720 0.086190220 C3 C 0.445899970 0.148332810 0.231375900 C4 C 0.559089130 0.449585600 0.106454760 C5 C 0.598839740 0.347148410 0.096525960 C6 C 0.427965700 0.357614170 0.295764540 C7 C 0.464094470 0.144957470 0.166091030 C8 C 0.436205480 0.040290830 0.266121860 C9 C 0.599256260 0.143703330 0.096610780 C10 C 0.446079940 0.351759270 0.230768710 C11 C 0.677199530 0.350096710 0.076777260 C12 C 0.559386340 0.043514550 0.106762690 C13 C 0.439500550 0.347602370 0.101362220 C14 C 0.455309980 0.452718190 0.197661270 C15 C 0.474664310 0.058093540 0.128125480 C16 C 0.520559040 0.143252030 0.116462780 C17 C 0.379315780 0.347265510 0.056207480 C18 C 0.520597770 0.347556540 0.116259490 C19 C 0.409949930 0.449663960 0.079061370 C20 C 0.464166600 0.349260010 0.165860470 C21 C 0.346731520 0.034272540 0.032155600 C22 C 0.455076770 0.046663650 0.198429560 C23 C 0.409494770 0.043598140 0.079231740 C24 C 0.439415900 0.143297030 0.101556770 C25 C 0.378881570 0.143822260 0.056137600 C26 C 0.319040890 0.350289160 0.010991420 C27 C 0.427263100 0.162280850 0.298242820 C28 C 0.679884030 0.154661150 0.076281930 C29 C 0.316866250 0.154856850 0.009606670 N1 N 0.437038370 0.451416770 0.263235170 N2 N 0.638130380 0.445350190 0.086531360 N3 N 0.349146560 0.445506230 0.033454140 H1 H 0.474834520 0.591749790 0.127580240 H2 H 0.437184220 0.596970750 0.262736960 H3 H 0.559125500 0.606595930 0.106300280 H4 H 0.637756140 0.590919850 0.086492110 H5 H 0.560816300 -0.113056900 0.106552330 H6 H 0.455364380 0.609728070 0.197488850 H7 H 0.474614920 -0.099297100 0.128287980 H8 H 0.410007250 0.606674290 0.078910530 H9 H 0.454680070 -0.109852910 0.199816190 H10 H 0.408306660 -0.112972010 0.078541210 H11 H 0.349516010 0.591075520 0.033548800 H12 H 0.292664820 0.083759720 -0.008452850 H13 H 0.711292110 0.083535330 0.068437190 H14 H 0.419975290 0.092322470 0.324386750 H15 H 0.705740620 0.442031190 0.069501350 H16 H 0.421407400 0.450606710 0.319321110 H17 H 0.297136620 0.442249940 -0.005552090 O1 O 0.435902330 -0.137045570 0.267220480 O2 O 0.345816680 -0.143103140 0.031708060 O3 O 0.642023070 -0.143264290 0.086103140 #END data_TH1_00881 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 12.8505 _cell_length_b 23.7866 _cell_length_c 10.8118 _cell_angle_alpha 90.0 _cell_angle_beta 88.5841 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.657768390 0.192173530 0.821727760 C2 C 0.246180750 0.258365080 0.999199550 C3 C 0.591243060 0.024354110 0.694728080 C4 C 0.507110750 0.264514020 0.823549280 C5 C 0.406862050 0.279143710 0.868721100 C6 C 0.652704440 -0.011599780 0.458651150 C7 C 0.584405780 0.097686320 0.849245930 C8 C 0.565710460 -0.034075620 0.657121730 C9 C 0.351939510 0.243380410 0.950943280 C10 C 0.645233850 0.060967470 0.613498220 C11 C 0.263776650 0.344330380 0.874967640 C12 C 0.398465710 0.192686720 0.987601860 C13 C 0.715512410 0.182011830 0.941510090 C14 C 0.669048230 0.116286550 0.650142780 C15 C 0.557885810 0.125334140 0.973603290 C16 C 0.496299840 0.178338440 0.943604650 C17 C 0.853217100 0.190832910 1.086407930 C18 C 0.550616640 0.214632800 0.861085840 C19 C 0.810354020 0.204519560 0.971445860 C20 C 0.638669250 0.134026190 0.766778110 C21 C 0.844452910 0.139991500 1.290959970 C22 C 0.561233580 0.043707390 0.813323330 C23 C 0.703239720 0.132389870 1.136240970 C24 C 0.661288870 0.145699150 1.024075520 C25 C 0.800023980 0.154726150 1.169469320 C26 C 0.992018420 0.200254560 1.230141530 C27 C 0.601037210 -0.048903570 0.532204370 C28 C 0.206822720 0.311861310 0.954172510 C29 C 0.944943320 0.165827930 1.314157080 N1 N 0.674662090 0.041803260 0.496845160 N2 N 0.360866210 0.328997490 0.832786530 N3 N 0.948454220 0.212745990 1.119354970 H1 H 0.699636540 0.220191190 0.758057680 H2 H 0.713288670 0.068072340 0.438874210 H3 H 0.548840160 0.292408760 0.760124740 H4 H 0.400303460 0.354521890 0.773941820 H5 H 0.354158600 0.166074970 1.050975600 H6 H 0.710750460 0.144209110 0.586753570 H7 H 0.516077100 0.097356890 1.037169280 H8 H 0.852040910 0.232422970 0.908001080 H9 H 0.519780530 0.014494710 0.873665900 H10 H 0.664255590 0.104724230 1.202209270 H11 H 0.986380550 0.238572160 1.059779470 H12 H 0.981412310 0.156750020 1.401009100 H13 H 0.130221330 0.325153000 0.985876630 H14 H 0.584825610 -0.090862500 0.499299130 H15 H 0.235846980 0.384197280 0.840534360 H16 H 0.679550310 -0.021851240 0.365606910 H17 H 1.066659630 0.219830620 1.245738320 O1 O 0.518671810 -0.066630650 0.726591570 O2 O 0.799296180 0.108575010 1.364629150 O3 O 0.197026230 0.227740210 1.070920710 #END data_TH1_00882 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,+z 3 1/4-x,1/4+y,1/4+z 4 1/4+x,1/4-y,1/4+z 5 +x,1/2+y,1/2+z 6 -x,1/2-y,1/2+z 7 1/4-x,3/4+y,3/4+z 8 1/4+x,3/4-y,3/4+z 9 1/2+x,+y,1/2+z 10 1/2-x,-y,1/2+z 11 3/4-x,1/4+y,3/4+z 12 3/4+x,1/4-y,3/4+z 13 1/2+x,1/2+y,+z 14 1/2-x,1/2-y,+z 15 3/4-x,3/4+y,1/4+z 16 3/4+x,3/4-y,1/4+z _cell_length_a 24.8444 _cell_length_b 13.4794 _cell_length_c 34.4976 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.626842600 0.546548650 0.878696550 C2 C 0.508432120 0.182054930 0.905269070 C3 C 0.546052820 0.650884240 0.775791240 C4 C 0.572942170 0.433677380 0.925434020 C5 C 0.544425600 0.344269600 0.930759180 C6 C 0.506424810 0.843898600 0.770603370 C7 C 0.591932210 0.524377020 0.812765180 C8 C 0.518641590 0.681823550 0.739429300 C9 C 0.538414360 0.276576220 0.899997670 C10 C 0.552032620 0.717124480 0.807034940 C11 C 0.493980320 0.235630450 0.972449110 C12 C 0.561284510 0.299316980 0.863751890 C13 C 0.680756850 0.509163350 0.863206110 C14 C 0.578103310 0.686992490 0.841377270 C15 C 0.616301190 0.422682370 0.821370040 C16 C 0.589128130 0.386545000 0.858500910 C17 C 0.776899830 0.493926540 0.859215820 C18 C 0.594872860 0.453880220 0.889634250 C19 C 0.730881340 0.535346940 0.876829970 C20 C 0.597673260 0.591633830 0.843924470 C21 C 0.820024110 0.382659970 0.809373030 C22 C 0.566477540 0.553917400 0.779268250 C23 C 0.720019960 0.401502080 0.814903080 C24 C 0.675061010 0.441858650 0.832057830 C25 C 0.771788080 0.426816120 0.828176570 C26 C 0.873272670 0.479791150 0.855727040 C27 C 0.499349770 0.783935270 0.739513780 C28 C 0.486733810 0.167404750 0.944101480 C29 C 0.871169110 0.414883270 0.825794520 N1 N 0.531889470 0.812501510 0.803528620 N2 N 0.521863890 0.321699350 0.966393130 N3 N 0.827897080 0.518707540 0.872213640 H1 H 0.631259300 0.598474820 0.902727160 H2 H 0.536213590 0.859775400 0.825920160 H3 H 0.577349560 0.485421660 0.949362240 H4 H 0.526212070 0.370245810 0.988362560 H5 H 0.555939160 0.245674700 0.840659890 H6 H 0.582511790 0.738689310 0.865321070 H7 H 0.611887310 0.370838080 0.797375020 H8 H 0.735266730 0.587076570 0.900765120 H9 H 0.561230990 0.504719930 0.754700560 H10 H 0.717446480 0.349645690 0.790957530 H11 H 0.831460250 0.566742610 0.894426670 H12 H 0.907796690 0.385400460 0.813369220 H13 H 0.464470080 0.100013610 0.949798970 H14 H 0.479028760 0.810965200 0.713878010 H15 H 0.478169420 0.226036200 1.001469300 H16 H 0.492373410 0.919953980 0.771201060 H17 H 0.910885540 0.504582630 0.868308110 O1 O 0.513016870 0.625160010 0.711870920 O2 O 0.816409120 0.324039660 0.782268560 O3 O 0.502735480 0.122092930 0.878805680 #END data_TH1_00883 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,+y,1/2-z 4 1/2-x,1/2-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,-y,1/2+z 8 1/2+x,1/2+y,1/2-z _cell_length_a 28.5359 _cell_length_b 6.9215 _cell_length_c 36.9661 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.527206920 0.058598850 0.880428340 C2 C 0.654825770 -0.357778160 0.786459720 C3 C 0.556264160 -0.227859580 0.981612500 C4 C 0.593248960 0.065580050 0.832387800 C5 C 0.623735650 -0.040767000 0.809925600 C6 C 0.576838640 -0.019329200 1.044138890 C7 C 0.536768530 -0.230654500 0.918031150 C8 C 0.565917000 -0.336114670 1.015550810 C9 C 0.622846360 -0.244086270 0.810031210 C10 C 0.557413420 -0.024604120 0.980841090 C11 C 0.685065660 -0.045695640 0.765314180 C12 C 0.591058250 -0.340186330 0.832906170 C13 C 0.479451380 -0.022901400 0.869661440 C14 C 0.548196140 0.076560370 0.948507490 C15 C 0.524869940 -0.317106580 0.881133650 C16 C 0.561278690 -0.236629580 0.854848570 C17 C 0.398858480 -0.014799030 0.851027620 C18 C 0.562527690 -0.032497250 0.854479790 C19 C 0.440471810 0.083220950 0.860309730 C20 C 0.538033200 -0.026526740 0.917626830 C21 C 0.353414090 -0.322969240 0.841556680 C22 C 0.545771960 -0.329149160 0.949614270 C23 C 0.437510770 -0.322451640 0.860969530 C24 C 0.478155170 -0.227029160 0.870038560 C25 C 0.397098580 -0.218016330 0.851293850 C26 C 0.318170210 -0.003326660 0.832368480 C27 C 0.576298950 -0.214514900 1.046726010 C28 C 0.685998140 -0.241239850 0.764114220 C29 C 0.314126740 -0.198295530 0.832080940 N1 N 0.567750800 0.074679610 1.012373190 N2 N 0.655063900 0.053405530 0.787392060 N3 N 0.359032210 0.087592020 0.841497860 H1 H 0.528188170 0.216092890 0.880133830 H2 H 0.568553450 0.220111870 1.011759380 H3 H 0.594215890 0.222457280 0.832103610 H4 H 0.655641840 0.198892730 0.787361850 H5 H 0.591244090 -0.496772580 0.832359360 H6 H 0.549169740 0.233435840 0.948201290 H7 H 0.523892970 -0.474362660 0.881429740 H8 H 0.441460080 0.240095690 0.860021440 H9 H 0.545160140 -0.485542080 0.951103980 H10 H 0.435015050 -0.478728330 0.860913490 H11 H 0.360370470 0.232991370 0.841326060 H12 H 0.281312640 -0.265941860 0.824735400 H13 H 0.710150380 -0.315463430 0.746357950 H14 H 0.583641740 -0.284644120 1.072250120 H15 H 0.707947780 0.043294850 0.748913950 H16 H 0.584475160 0.073374130 1.066998900 H17 H 0.289375350 0.091630620 0.825410920 O1 O 0.565096370 -0.513308400 1.016773420 O2 O 0.351170340 -0.500073360 0.841636550 O3 O 0.654595890 -0.535115130 0.786170860 #END data_TH1_00884 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 3/4-y,1/4+x,1/4+z 3 -x,1/2-y,+z 4 1/4+y,1/4-x,1/4+z 5 1/2+x,1/2+y,1/2+z 6 1/4-y,3/4+x,3/4+z 7 1/2-x,-y,1/2+z 8 3/4+y,3/4-x,3/4+z 9 -x,-y,-z 10 1/4+y,3/4-x,3/4-z 11 +x,1/2+y,-z 12 3/4-y,3/4+x,3/4-z 13 1/2-x,1/2-y,1/2-z 14 3/4+y,1/4-x,1/4-z 15 1/2+x,+y,1/2-z 16 1/4-y,1/4+x,1/4-z _cell_length_a 16.9809 _cell_length_b 16.9809 _cell_length_c 34.8862 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.309960390 0.509342630 0.306391840 C2 C 0.305575770 0.850800390 0.303788310 C3 C 0.451617940 0.471152490 0.407339280 C4 C 0.230279850 0.639132370 0.302390500 C5 C 0.231628830 0.722148400 0.301853870 C6 C 0.402473160 0.370324090 0.465679530 C7 C 0.427405090 0.531771390 0.345824590 C8 C 0.503454850 0.460770340 0.441320160 C9 C 0.303419200 0.763263940 0.304328810 C10 C 0.379251640 0.431172320 0.404465480 C11 C 0.161624100 0.845044170 0.298299670 C12 C 0.374042240 0.720354090 0.307358440 C13 C 0.366223610 0.489161340 0.273665740 C14 C 0.330570180 0.441450670 0.372108050 C15 C 0.443433650 0.583932810 0.311010690 C16 C 0.372838450 0.639329220 0.307888160 C17 C 0.409968450 0.425466270 0.216015090 C18 C 0.300342180 0.598761670 0.305379300 C19 C 0.351439530 0.437575070 0.244071750 C20 C 0.354877200 0.491266590 0.343295400 C21 C 0.544614190 0.453137070 0.188740290 C22 C 0.474844080 0.521664950 0.377426510 C23 C 0.495811510 0.517778730 0.248746070 C24 C 0.438757450 0.529667160 0.276156360 C25 C 0.482449690 0.465431020 0.218158910 C26 C 0.452588170 0.361002570 0.158246350 C27 C 0.472699420 0.406971130 0.470225540 C28 C 0.228577620 0.888141440 0.300573450 C29 C 0.523489450 0.397531140 0.158623110 N1 N 0.356550670 0.381503690 0.433948920 N2 N 0.162221790 0.764535630 0.298884090 N3 N 0.396989180 0.373980360 0.185883410 H1 H 0.254008540 0.478075000 0.304457420 H2 H 0.304747530 0.352954960 0.431832420 H3 H 0.174560350 0.607964390 0.300465540 H4 H 0.110921530 0.734995270 0.297118870 H5 H 0.428316430 0.753742870 0.309217280 H6 H 0.274832910 0.410318110 0.370168860 H7 H 0.499300180 0.615153620 0.312945280 H8 H 0.295702970 0.406435550 0.242154760 H9 H 0.530882310 0.551578610 0.380504090 H10 H 0.552212750 0.547628900 0.249581870 H11 H 0.345084320 0.345446440 0.184406310 H12 H 0.566253340 0.386013920 0.136342350 H13 H 0.226164630 0.951778420 0.300038590 H14 H 0.507678680 0.396909060 0.495666810 H15 H 0.103900470 0.871736200 0.295893370 H16 H 0.378667190 0.330165580 0.486837880 H17 H 0.435845780 0.319520240 0.136112150 O1 O 0.566751110 0.495118110 0.444364710 O2 O 0.608199420 0.487404800 0.190111440 O3 O 0.367563600 0.887725930 0.305927650 #END data_TH1_00885 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,+y,1/2-z 4 1/2-x,1/2-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,-y,1/2+z 8 1/2+x,1/2+y,1/2-z _cell_length_a 22.4003 _cell_length_b 10.3425 _cell_length_c 28.1395 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.633038590 0.156930260 0.807281590 C2 C 0.582230870 -0.392881730 0.808955230 C3 C 0.754722270 0.173928570 0.688625020 C4 C 0.555399570 -0.028603100 0.808322520 C5 C 0.544852960 -0.163000780 0.808713060 C6 C 0.738552250 0.350158920 0.614788890 C7 C 0.721574690 0.084665030 0.763425390 C8 C 0.798427810 0.174413180 0.648849730 C9 C 0.592803220 -0.250945150 0.808543540 C10 C 0.706142900 0.260221490 0.689258740 C11 C 0.475410320 -0.340316230 0.809640200 C12 C 0.651576820 -0.202917390 0.807972980 C13 C 0.674063440 0.173346900 0.850226750 C14 C 0.664975850 0.258923410 0.727161080 C15 C 0.722446390 -0.003587240 0.806952320 C16 C 0.661954980 -0.071777220 0.807589260 C17 C 0.709067050 0.264295030 0.923635340 C18 C 0.613400380 0.015494930 0.807768480 C19 C 0.666962280 0.261689160 0.886400380 C20 C 0.672985670 0.171845790 0.763628160 C21 C 0.802337320 0.179852580 0.962983980 C22 C 0.761711290 0.086074440 0.726403810 C23 C 0.763701360 0.088841840 0.886443910 C24 C 0.722652500 0.086163510 0.850071940 C25 C 0.757653810 0.178008310 0.923909320 C26 C 0.743327660 0.356823740 0.997145170 C27 C 0.786185740 0.269851790 0.612009440 C28 C 0.519468440 -0.430005130 0.809505760 C29 C 0.791021370 0.276595570 0.999550820 N1 N 0.699380340 0.346565370 0.652029860 N2 N 0.487062280 -0.210550780 0.809263440 N3 N 0.703234640 0.351945870 0.960550310 H1 H 0.595559070 0.224218180 0.807417400 H2 H 0.664588640 0.408224640 0.652556560 H3 H 0.518080030 0.038454110 0.808456130 H4 H 0.452820270 -0.147449170 0.809381060 H5 H 0.687507260 -0.273124710 0.807850790 H6 H 0.627636610 0.325929070 0.727311360 H7 H 0.759868990 -0.070774020 0.806812850 H8 H 0.629626980 0.328705390 0.886523290 H9 H 0.799568020 0.020921480 0.724863380 H10 H 0.801590480 0.023730980 0.887691500 H11 H 0.668435530 0.413597880 0.960281920 H12 H 0.821958930 0.282847930 1.028969830 H13 H 0.508807680 -0.531993290 0.809811140 H14 H 0.816376850 0.275057970 0.582076030 H15 H 0.428539450 -0.366045700 0.810053390 H16 H 0.728737410 0.421662640 0.587770330 H17 H 0.734191610 0.429282110 1.023970110 O1 O 0.841062810 0.099927510 0.647641350 O2 O 0.845014400 0.105445610 0.963857610 O3 O 0.623436960 -0.471116650 0.808800310 #END data_TH1_00886 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,1/2+y,1/2-z 4 1/2-x,-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,1/2-y,1/2+z 8 1/2+x,+y,1/2-z _cell_length_a 10.2315 _cell_length_b 34.8316 _cell_length_c 14.3108 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.822307780 0.873204640 0.700465350 C2 C 1.174176870 1.002482190 0.656489690 C3 C 1.095984780 0.779927170 0.668271940 C4 C 0.911690230 0.937963510 0.762309410 C5 C 0.998618420 0.968908620 0.749189500 C6 C 1.108904680 0.720247870 0.797717200 C7 C 0.998080910 0.839507960 0.617701530 C8 C 1.192689180 0.748702620 0.652745820 C9 C 1.082105050 0.969997460 0.671066560 C10 C 1.012447990 0.779576250 0.746407320 C11 C 1.086408580 1.029124860 0.802294070 C12 C 1.077728620 0.939723270 0.606027890 C13 C 0.747691460 0.872957970 0.608006540 C14 C 0.921099550 0.809332990 0.760426570 C15 C 0.975614870 0.874530330 0.555485650 C16 C 0.992953490 0.909496960 0.618721250 C17 C 0.560287500 0.871997970 0.507011790 C18 C 0.909627420 0.908756970 0.697474320 C19 C 0.613895480 0.872126320 0.597777320 C20 C 0.914756340 0.838807820 0.696456950 C21 C 0.586669330 0.872582670 0.331893160 C22 C 1.087174390 0.810439680 0.604129780 C23 C 0.778430880 0.873553450 0.440668320 C24 C 0.830925620 0.873677920 0.529202200 C25 C 0.642077920 0.872710120 0.427952440 C26 C 0.371250130 0.871016770 0.407170530 C27 C 1.191997350 0.718854700 0.724119090 C28 C 1.169200450 1.031927500 0.728760630 C29 C 0.444345280 0.871672040 0.328279810 N1 N 1.021348260 0.749511420 0.809411620 N2 N 1.003166460 0.998737950 0.813087860 N3 N 0.426138910 0.871164840 0.494281590 H1 H 0.758046530 0.872648130 0.761242600 H2 H 0.961478630 0.749318120 0.865269630 H3 H 0.847667460 0.937397330 0.822839860 H4 H 0.943347750 0.997898590 0.868938360 H5 H 1.143247690 0.941411000 0.546644180 H6 H 0.857070960 0.808790750 0.820955270 H7 H 1.039786690 0.875084650 0.494804430 H8 H 0.549914120 0.871569550 0.658330680 H9 H 1.152842600 0.809869640 0.544704340 H10 H 0.838723690 0.874084910 0.378396980 H11 H 0.367799840 0.870655800 0.550949810 H12 H 0.398004700 0.871530240 0.260354460 H13 H 1.233899530 1.056333930 0.722185150 H14 H 1.260167030 0.695313460 0.716821850 H15 H 1.081313690 1.050712740 0.856652270 H16 H 1.106963650 0.698342360 0.851423180 H17 H 0.265424280 0.870337130 0.405874740 O1 O 1.266398040 0.748496290 0.585072520 O2 O 0.656339830 0.873183180 0.262081000 O3 O 1.247772320 1.003951250 0.588845940 #END data_TH1_00887 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 14.0015 _cell_length_b 18.6573 _cell_length_c 21.8462 _cell_angle_alpha 90.0 _cell_angle_beta 150.662 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.033776740 0.888086530 0.237831520 C2 C -0.724689070 0.964069440 -0.283578360 C3 C 0.339744980 0.843521930 0.240519700 C4 C -0.255379000 0.977171670 0.071667390 C5 C -0.439745270 0.993783550 -0.056090360 C6 C 0.700428570 0.905566210 0.416644690 C7 C 0.066112400 0.829057300 0.156106470 C8 C 0.436962880 0.825733020 0.235926620 C9 C -0.530284820 0.947121830 -0.148562460 C10 C 0.426906440 0.890587410 0.331479530 C11 C -0.713425730 1.073954780 -0.215662500 C12 C -0.434205390 0.883496380 -0.111804680 C13 C -0.001599130 0.813555260 0.244802650 C14 C 0.333415500 0.907067990 0.334972940 C15 C -0.130431590 0.800942080 0.068744780 C16 C -0.254256280 0.867197100 0.012842490 C17 C 0.002449720 0.720487500 0.322984220 C18 C -0.164948010 0.914517960 0.104764620 C19 C 0.045030030 0.791499700 0.329199310 C20 C 0.155237870 0.876401630 0.247944970 C21 C -0.131967310 0.597759740 0.224522340 C22 C 0.157578760 0.813031470 0.152842490 C23 C -0.132276590 0.696889230 0.147029070 C24 C -0.090816310 0.766176880 0.152959180 C25 C -0.086370340 0.672767810 0.231982910 C26 C 0.008008570 0.628063230 0.402803460 C27 C 0.624639340 0.860768530 0.331712950 C28 C -0.808420910 1.031446790 -0.309185540 C29 C -0.077188050 0.579507610 0.317673760 N1 N 0.606181120 0.920512480 0.417637360 N2 N -0.534629350 1.056366500 -0.092546330 N3 N 0.047476680 0.696596150 0.406471410 H1 H 0.102615740 0.924618880 0.308711780 H2 H 0.668282180 0.954174200 0.482640510 H3 H -0.186756020 1.013546800 0.142299600 H4 H -0.469571110 1.089677930 -0.026222250 H5 H -0.507764240 0.848712980 -0.185246320 H6 H 0.401928970 0.943454200 0.405557840 H7 H -0.199160290 0.764468040 -0.002028640 H8 H 0.113610020 0.827900800 0.399795160 H9 H 0.094354620 0.777009630 0.084028980 H10 H -0.200559530 0.658846780 0.078108760 H11 H 0.111027720 0.730832000 0.471509290 H12 H -0.106521050 0.525677200 0.317179950 H13 H -0.949765050 1.046848280 -0.405704530 H14 H 0.702771200 0.850020280 0.333357340 H15 H -0.773318940 1.124184990 -0.232865240 H16 H 0.839621860 0.932078370 0.488483490 H17 H 0.049719840 0.615490010 0.472707630 O1 O 0.363320500 0.784837350 0.157332380 O2 O -0.209315290 0.555334240 0.145890980 O3 O -0.806000260 0.924091430 -0.365605750 #END data_TH1_00888 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 11.8933 _cell_length_b 18.5305 _cell_length_c 24.5877 _cell_angle_alpha 90.0 _cell_angle_beta 84.554 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.276647320 0.372108720 0.833278230 C2 C -0.031928180 0.357149060 1.030279600 C3 C 0.585398090 0.423610100 0.903789000 C4 C 0.122745950 0.302187130 0.893506750 C5 C 0.048864420 0.300536390 0.941857930 C6 C 0.782873070 0.344982270 0.877422170 C7 C 0.388218470 0.443611820 0.892645840 C8 C 0.688746220 0.444382640 0.929638200 C9 C 0.045638390 0.358283140 0.979159770 C10 C 0.586529560 0.365608450 0.866781180 C11 C -0.094254320 0.238793780 0.999926670 C12 C 0.117293560 0.417861080 0.967562420 C13 C 0.244612710 0.443547480 0.807850290 C14 C 0.488034310 0.346390660 0.842505430 C15 C 0.272321260 0.479530610 0.901559970 C16 C 0.189459460 0.419564000 0.920393250 C17 C 0.191691730 0.523389240 0.737694950 C18 C 0.191856290 0.361219740 0.883274400 C19 C 0.219773890 0.453589330 0.754802800 C20 C 0.390503340 0.385252450 0.855544450 C21 C 0.159528600 0.655846700 0.756630890 C22 C 0.484433260 0.462293540 0.916297940 C23 C 0.214812760 0.570025310 0.828158170 C24 C 0.242244940 0.501938760 0.844926470 C25 C 0.189023340 0.581998370 0.774206000 C26 C 0.138757640 0.602386060 0.666827420 C27 C 0.787511150 0.400125210 0.913297560 C28 C -0.101529810 0.292492290 1.037467960 C29 C 0.134651760 0.661015550 0.699850710 N1 N 0.686014260 0.327638790 0.854552080 N2 N -0.021730900 0.241970660 0.953387260 N3 N 0.166284440 0.535336960 0.684623850 H1 H 0.278464300 0.327076310 0.804656140 H2 H 0.686632120 0.286157190 0.828060480 H3 H 0.124585120 0.257341900 0.864986850 H4 H -0.019277330 0.200709520 0.926640870 H5 H 0.112794620 0.461438620 0.997101310 H6 H 0.489804310 0.301538860 0.813993510 H7 H 0.270513160 0.524492120 0.930141100 H8 H 0.221598810 0.408722940 0.726302310 H9 H 0.486341270 0.506653780 0.944935660 H10 H 0.212018990 0.616260310 0.855262460 H11 H 0.168246930 0.493322320 0.658567980 H12 H 0.112597380 0.713359010 0.684555480 H13 H -0.159761310 0.288381950 1.073891380 H14 H 0.865431780 0.412507640 0.930696310 H15 H -0.145276450 0.190369260 1.004557710 H16 H 0.855356270 0.311516380 0.864798040 H17 H 0.120549220 0.605173470 0.624541970 O1 O 0.689464640 0.494768060 0.962012730 O2 O 0.156773110 0.707648100 0.787844620 O3 O -0.035964790 0.406954790 1.063321810 #END data_TH1_00889 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,+y,1/2-z 4 1/2-x,1/2-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,-y,1/2+z 8 1/2+x,1/2+y,1/2-z _cell_length_a 14.486 _cell_length_b 16.8148 _cell_length_c 20.4879 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.329517770 0.902320170 0.661683760 C2 C 0.539577850 0.610272190 0.636837150 C3 C 0.337065230 0.931516860 0.870801960 C4 C 0.463588500 0.824584910 0.607613220 C5 C 0.512984410 0.752553340 0.602957990 C6 C 0.390843660 1.074740290 0.927797500 C7 C 0.309045180 0.853817420 0.773644380 C8 C 0.338025680 0.937360020 0.943220440 C9 C 0.488006530 0.686540940 0.641329870 C10 C 0.362631770 0.996577970 0.831540250 C11 C 0.636183310 0.676640000 0.554905570 C12 C 0.412899730 0.693353720 0.684531960 C13 C 0.230634770 0.874810440 0.648964050 C14 C 0.361451290 0.990372840 0.762913420 C15 C 0.281961490 0.781186150 0.733151750 C16 C 0.364612330 0.763610410 0.689142170 C17 C 0.080492740 0.875343900 0.599280310 C18 C 0.390409340 0.829450560 0.650327030 C19 C 0.169762250 0.908003480 0.605112060 C20 C 0.334876890 0.919605900 0.734782410 C21 C -0.040108270 0.774862320 0.631916440 C22 C 0.310235240 0.859983540 0.840617510 C23 C 0.117592470 0.777195280 0.682018160 C24 C 0.204746910 0.808995410 0.687778170 C25 C 0.053840450 0.809809270 0.637639860 C26 C -0.069441940 0.876971080 0.548897560 C27 C 0.367092350 1.014492680 0.968336580 C28 C 0.615768450 0.610984540 0.590380570 C29 C -0.099427090 0.814036710 0.584295320 N1 N 0.389006470 1.066896590 0.861384760 N2 N 0.586941610 0.745677240 0.560497800 N3 N 0.017603550 0.907319250 0.555653920 H1 H 0.349456060 0.953100080 0.631726780 H2 H 0.407271430 1.113374260 0.833197210 H3 H 0.483427310 0.875180640 0.577784230 H4 H 0.604696490 0.792987580 0.533091240 H5 H 0.395419380 0.641466090 0.713396180 H6 H 0.381305930 1.040937760 0.733054410 H7 H 0.262058380 0.730484810 0.763067130 H8 H 0.189642160 0.958587270 0.575283090 H9 H 0.290949320 0.811005810 0.872203300 H10 H 0.094954720 0.726772680 0.710839490 H11 H 0.036821100 0.954211010 0.528255980 H12 H -0.168712590 0.791399440 0.577834240 H13 H 0.656042500 0.557243750 0.584852870 H14 H 0.369264850 1.022550000 1.020687860 H15 H 0.692505000 0.678291200 0.520156170 H16 H 0.412607490 1.132448320 0.945551800 H17 H -0.112506920 0.906836080 0.513299350 O1 O 0.316001030 0.881302090 0.978296440 O2 O -0.064668450 0.717745720 0.664940130 O3 O 0.518890870 0.552055000 0.669892880 #END data_TH1_00890 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 9.143 _cell_length_b 17.8776 _cell_length_c 24.8412 _cell_angle_alpha 90.0 _cell_angle_beta 44.1774 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.859813830 0.627679100 0.255092430 C2 C 0.229226220 0.435259660 0.517291990 C3 C 0.638052210 0.842342570 0.368896830 C4 C 0.768483460 0.511547610 0.336958760 C5 C 0.610580150 0.466100730 0.401259870 C6 C 0.905279400 0.943475690 0.349311670 C7 C 0.585725490 0.722395730 0.340020220 C8 C 0.550914210 0.915341530 0.409893140 C9 C 0.397123100 0.482780270 0.449325520 C10 C 0.850572260 0.824267390 0.321145580 C11 C 0.513742950 0.359167140 0.480048060 C12 C 0.343111640 0.545573050 0.432357910 C13 C 0.799352380 0.627459120 0.211543730 C14 C 0.931528080 0.754883510 0.282537790 C15 C 0.466417400 0.659725540 0.343033670 C16 C 0.497012650 0.589993980 0.369626660 C17 C 0.850314580 0.614565820 0.102760090 C18 C 0.710787390 0.572617160 0.321819180 C19 C 0.931351060 0.612408090 0.134164010 C20 C 0.799447620 0.704943950 0.292232140 C21 C 0.550561230 0.634265520 0.117200710 C22 C 0.506987650 0.790143490 0.377654110 C23 C 0.506806200 0.646942940 0.228539520 C24 C 0.585626740 0.644866590 0.259288750 C25 C 0.637788670 0.631822990 0.149669860 C26 C 0.904874680 0.601383100 -0.006966030 C27 C 0.702632600 0.964323520 0.396022380 C28 C 0.305776090 0.372078070 0.528537460 C29 C 0.702216310 0.617584980 0.034918350 N1 N 0.979170230 0.875748890 0.312641680 N2 N 0.663254710 0.404280000 0.418112760 N3 N 0.978845140 0.599718540 0.025162630 H1 H 1.024723810 0.614247180 0.218230030 H2 H 1.131183920 0.862699140 0.278445310 H3 H 0.932764810 0.498189720 0.300227570 H4 H 0.816086280 0.392452690 0.383645180 H5 H 0.177421940 0.556905380 0.470477640 H6 H 1.095780290 0.741480020 0.245814390 H7 H 0.301756490 0.673140310 0.379844180 H8 H 1.095609410 0.599035680 0.097461150 H9 H 0.344163950 0.805745700 0.414809350 H10 H 0.343975760 0.660046930 0.263099830 H11 H 1.130863460 0.587384070 -0.008295850 H12 H 0.648454010 0.618466020 0.007817590 H13 H 0.191286200 0.335352220 0.577053110 H14 H 0.648927990 1.018299480 0.424231070 H15 H 0.573567470 0.312519140 0.487468830 H16 H 1.020239920 0.979103890 0.338315260 H17 H 1.019787060 0.588847390 -0.068140780 O1 O 0.366061500 0.932134960 0.451793860 O2 O 0.365730530 0.649221110 0.157142310 O3 O 0.042247620 0.448884400 0.559906810 #END data_TH1_00891 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,+y,1/2-z 4 1/2-x,1/2-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,-y,1/2+z 8 1/2+x,1/2+y,1/2-z _cell_length_a 6.9228 _cell_length_b 36.3387 _cell_length_c 29.1225 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.253893620 0.623275340 0.973393620 C2 C 0.650005370 0.663925560 1.141375030 C3 C 0.544205710 0.521033520 0.943336600 C4 C 0.236602110 0.643764220 1.058471940 C5 C 0.338102830 0.653488380 1.098655740 C6 C 0.338016230 0.456911040 0.924426740 C7 C 0.544597780 0.585724670 0.962387170 C8 C 0.653755740 0.486773950 0.933256490 C9 C 0.541399080 0.653716530 1.099203730 C10 C 0.340899240 0.521319650 0.943394850 C11 C 0.333449930 0.672514710 1.177740800 C12 C 0.642387860 0.644085920 1.059026550 C13 C 0.339615820 0.649859420 0.938236290 C14 C 0.238502030 0.553966780 0.952993550 C15 C 0.629665240 0.623476660 0.973508930 C16 C 0.543564910 0.634586240 1.019776310 C17 C 0.338694830 0.695136360 0.878174060 C18 C 0.339399810 0.634471010 1.019687290 C19 C 0.237005380 0.672060840 0.908682100 C20 C 0.340433100 0.585636280 0.962332080 C21 C 0.650796260 0.719742250 0.845851190 C22 C 0.644296740 0.553835270 0.953009150 C23 C 0.642788370 0.672524650 0.908481090 C24 C 0.543781890 0.649983660 0.938279210 C25 C 0.541992030 0.695524390 0.877867610 C26 C 0.334414150 0.740469640 0.818019680 C27 C 0.533320870 0.454758470 0.923816230 C28 C 0.528692710 0.673289770 1.180572810 C29 C 0.529669490 0.742163570 0.815971320 N1 N 0.242796480 0.488996470 0.933865120 N2 N 0.239112720 0.662970130 1.138249390 N3 N 0.239890060 0.717797540 0.848004850 H1 H 0.096371740 0.623189320 0.973346040 H2 H 0.097325470 0.489264380 0.933924690 H3 H 0.079698890 0.643673890 1.058410140 H4 H 0.093651320 0.662786160 1.137780370 H5 H 0.798820760 0.644527000 1.060567960 H6 H 0.081598310 0.553894130 0.952950120 H7 H 0.786948960 0.623559720 0.973557750 H8 H 0.080102130 0.671966740 0.908641380 H9 H 0.800762990 0.552704120 0.952694070 H10 H 0.799228460 0.673461770 0.907392970 H11 H 0.094426510 0.717475120 0.848282770 H12 H 0.600213410 0.760382980 0.791863320 H13 H 0.599085760 0.680957600 1.212316910 H14 H 0.604422120 0.428962880 0.916231060 H15 H 0.240957080 0.679386040 1.206489060 H16 H 0.246166770 0.433426350 0.917501060 H17 H 0.242057840 0.756914080 0.796102530 O1 O 0.831013380 0.485960350 0.933052080 O2 O 0.828034080 0.720468360 0.845048650 O3 O 0.827238160 0.664279300 1.142547370 #END data_TH1_00892 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 +z,+x,+y 3 +y,+z,+x 4 -x,-y,-z 5 -z,-x,-y 6 -y,-z,-x _cell_length_a 16.8264 _cell_length_b 16.8264 _cell_length_c 16.8264 _cell_angle_alpha 109.5668 _cell_angle_beta 109.5668 _cell_angle_gamma 109.5668 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.833555360 0.377204290 0.116426830 C2 C 0.738716390 -0.022845120 -0.100729140 C3 C 1.134230100 0.528817540 0.191651360 C4 C 0.718632450 0.206847120 -0.039977550 C5 C 0.698021380 0.110154930 -0.090489260 C6 C 1.203351660 0.681230600 0.156308200 C7 C 1.000614410 0.405700680 0.183170390 C8 C 1.238765440 0.577826440 0.219485690 C9 C 0.759712170 0.078942330 -0.048164600 C10 C 1.071086100 0.558282780 0.148393360 C11 C 0.594744110 -0.049857900 -0.233453460 C12 C 0.842470840 0.145646990 0.045470080 C13 C 0.841550470 0.386833910 0.212730700 C14 C 0.972091310 0.511298060 0.122307310 C15 C 0.948748270 0.321341230 0.196268960 C16 C 0.862704080 0.240047690 0.094875700 C17 C 0.810104100 0.425200490 0.345831410 C18 C 0.800150260 0.270452230 0.051543250 C19 C 0.794775390 0.420878350 0.256449070 C20 C 0.937983100 0.436010000 0.139785070 C21 C 0.888957950 0.399437350 0.484092390 C22 C 1.097214370 0.451645900 0.208586520 C23 C 0.918997570 0.360759550 0.343390760 C24 C 0.904127450 0.356494710 0.256154690 C25 C 0.872231600 0.395211140 0.389846030 C26 C 0.777599690 0.464139340 0.478415990 C27 C 1.267893560 0.656499650 0.198115300 C28 C 0.651019520 -0.084520920 -0.196944210 C29 C 0.836361330 0.436454140 0.524581820 N1 N 1.107722840 0.634247850 0.131814450 N2 N 0.616644720 0.044353290 -0.182654610 N3 N 0.764188290 0.459080940 0.391723020 H1 H 0.785269280 0.400622850 0.082955220 H2 H 1.062411680 0.655212000 0.100855200 H3 H 0.670556750 0.230204640 -0.073292360 H4 H 0.572607200 0.066845810 -0.212801340 H5 H 0.888505830 0.119359580 0.076026370 H6 H 0.923967680 0.534599730 0.088965090 H7 H 0.996965340 0.297959820 0.229686260 H8 H 0.746688590 0.444205480 0.223092680 H9 H 1.147695350 0.430705420 0.242002610 H10 H 0.966370540 0.338230350 0.379150450 H11 H 0.719766160 0.480502430 0.360099210 H12 H 0.845481890 0.441337360 0.593118360 H13 H 0.631749630 -0.159442530 -0.238936550 H14 H 1.343095240 0.695070740 0.216641420 H15 H 0.529336090 -0.094577890 -0.304766820 H16 H 1.223640140 0.739458790 0.139887690 H17 H 0.737942970 0.491811180 0.507367800 O1 O 1.294974640 0.553188400 0.257252200 O2 O 0.942872570 0.373655030 0.523646490 O3 O 0.791625940 -0.051450320 -0.065082860 #END data_TH1_00893 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,1/2+z 3 1/2-x,1/2+y,1/2+z 4 1/2+x,1/2-y,+z _cell_length_a 25.4684 _cell_length_b 17.2736 _cell_length_c 6.9299 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.682565180 0.472426610 0.927193260 C2 C 0.582902990 0.728393720 1.326100940 C3 C 0.608555590 0.280766300 1.219233260 C4 C 0.631514930 0.601947140 0.911548850 C5 C 0.607688900 0.663177480 1.013711340 C6 C 0.561339030 0.160553080 1.014532730 C7 C 0.655759050 0.402045320 1.218340010 C8 C 0.583790150 0.216532420 1.329349210 C9 C 0.607899070 0.664129220 1.216802440 C10 C 0.608341160 0.281302890 1.016133440 C11 C 0.560241090 0.783542840 1.010578070 C12 C 0.632253970 0.603020110 1.316914910 C13 C 0.738021690 0.472706690 1.011190450 C14 C 0.631951210 0.342505210 0.913194670 C15 C 0.683487720 0.472812890 1.302568630 C16 C 0.655525760 0.543210030 1.217445290 C17 C 0.832304710 0.472993750 1.007480700 C18 C 0.655040830 0.542960790 1.013494950 C19 C 0.784115340 0.472744060 0.907316940 C20 C 0.655271970 0.401876390 1.014390250 C21 C 0.883961750 0.473470050 1.317747240 C22 C 0.632698020 0.342261100 1.318568250 C23 C 0.785623570 0.473164260 1.312656870 C24 C 0.738553870 0.472916620 1.215140320 C25 C 0.833383860 0.473206130 1.210546370 C26 C 0.926712240 0.473261600 1.000410850 C27 C 0.560176310 0.156515560 1.209676100 C28 C 0.559061070 0.787968000 1.205667960 C29 C 0.930501180 0.473472440 1.195362360 N1 N 0.584550720 0.220707160 0.918775200 N2 N 0.583680140 0.723385180 0.915584500 N3 N 0.879368380 0.473027540 0.907380410 H1 H 0.682176250 0.472263080 0.769837540 H2 H 0.584443950 0.221208730 0.773450780 H3 H 0.631134990 0.601760470 0.754810910 H4 H 0.583573740 0.722583670 0.770268460 H5 H 0.631740280 0.605450740 1.473211510 H6 H 0.631573190 0.342366870 0.756456230 H7 H 0.683872210 0.472973360 1.459686530 H8 H 0.783714150 0.472575900 0.750579600 H9 H 0.632200060 0.340138060 1.474893480 H10 H 0.787788050 0.473325720 1.468879320 H11 H 0.878503620 0.472874440 0.762085260 H12 H 0.968544890 0.473647720 1.264711370 H13 H 0.540204110 0.836318240 1.276594420 H14 H 0.541500500 0.108157950 1.281215500 H15 H 0.542750730 0.827241360 0.918734000 H16 H 0.544010350 0.116527740 0.923245700 H17 H 0.960839880 0.473261090 0.907135430 O1 O 0.583555070 0.215021420 1.506438200 O2 O 0.885727620 0.473633580 1.494758770 O3 O 0.582657600 0.730261780 1.503168520 #END data_TH1_00894 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 10.6293 _cell_length_b 19.311 _cell_length_c 13.7446 _cell_angle_alpha 90.0 _cell_angle_beta 93.1711 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.178508350 0.265530300 0.552748800 C2 C 0.322309980 0.502846390 0.325373190 C3 C 0.078324230 0.368949720 0.815686720 C4 C 0.157771090 0.335094890 0.391557580 C5 C 0.195059270 0.393433720 0.338595190 C6 C -0.150752730 0.343425410 0.898392280 C7 C 0.220528830 0.346371020 0.688283950 C8 C 0.050016040 0.406449940 0.906406290 C9 C 0.282274960 0.441139560 0.380519140 C10 C -0.008102180 0.321525970 0.772073100 C11 C 0.180627710 0.460767280 0.191208900 C12 C 0.331931560 0.429853420 0.476243340 C13 C 0.305304490 0.232233920 0.582235670 C14 C 0.019734020 0.286248100 0.686056870 C15 C 0.339847760 0.352935910 0.631909200 C16 C 0.295643100 0.372945280 0.528045240 C17 C 0.458470060 0.141158030 0.601591000 C18 C 0.207989150 0.325432720 0.485083690 C19 C 0.336731190 0.163703970 0.570227610 C20 C 0.132914770 0.298875760 0.645231020 C21 C 0.675357480 0.164710870 0.677890360 C22 C 0.193202470 0.380753130 0.772238720 C23 C 0.511790850 0.257597180 0.655814670 C24 C 0.393014600 0.279693720 0.625251950 C25 C 0.546702310 0.187886900 0.644536190 C26 C 0.610400650 0.049169710 0.620284410 C27 C -0.071849420 0.389638990 0.943992080 C28 C 0.264028680 0.508577170 0.227201850 C29 C 0.699624780 0.091397280 0.662103260 N1 N -0.121079500 0.310019310 0.814996600 N2 N 0.146330030 0.404685510 0.244387800 N3 N 0.493089770 0.072585540 0.590595650 H1 H 0.110871080 0.228892070 0.519566460 H2 H -0.182780590 0.276063550 0.783666490 H3 H 0.090398830 0.298588900 0.358534080 H4 H 0.083932680 0.370486190 0.214536460 H5 H 0.398857090 0.467533420 0.506436180 H6 H -0.047609310 0.249749210 0.652978900 H7 H 0.407374990 0.389521940 0.665043740 H8 H 0.269334300 0.127221910 0.537178650 H9 H 0.257718350 0.417568000 0.807602230 H10 H 0.581856330 0.292268950 0.689145090 H11 H 0.429806390 0.039239120 0.559849200 H12 H 0.791585330 0.071308200 0.684830910 H13 H 0.289258770 0.552394840 0.183309680 H14 H -0.098042970 0.415230990 1.009879420 H15 H 0.136383990 0.464149120 0.118457120 H16 H -0.241646840 0.330277490 0.925221340 H17 H 0.626693790 -0.005421550 0.607963560 O1 O 0.124121190 0.448007940 0.945525050 O2 O 0.753610550 0.204650220 0.715529120 O3 O 0.398205380 0.545045020 0.360655300 #END data_TH1_00895 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,-y,1/2-z 3 -x,1/2+y,1/2-z 4 1/2-x,1/2-y,+z 5 -x,-y,-z 6 1/2-x,+y,1/2+z 7 +x,1/2-y,1/2+z 8 1/2+x,1/2+y,-z _cell_length_a 36.9078 _cell_length_b 16.4489 _cell_length_c 13.5001 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.121902120 0.450830850 0.368362220 C2 C 0.254132160 0.354850590 0.167901700 C3 C 0.045817760 0.291329620 0.223204160 C4 C 0.188780230 0.403895510 0.378560290 C5 C 0.220412920 0.380877970 0.327149090 C6 C -0.002006200 0.194665190 0.331224120 C7 C 0.094011920 0.390648390 0.220673810 C8 C 0.020319720 0.237787180 0.168272490 C9 C 0.220932400 0.379017210 0.222925010 C10 C 0.045978390 0.293528180 0.327426890 C11 C 0.282571230 0.337116410 0.330774390 C12 C 0.189391160 0.400472720 0.170517430 C13 C 0.113651550 0.533626730 0.322329850 C14 C 0.070272140 0.344540560 0.378749240 C15 C 0.122154390 0.447880430 0.175701130 C16 C 0.158492630 0.422950140 0.220570380 C17 C 0.099453860 0.676076480 0.319249130 C18 C 0.158335120 0.424568690 0.325247010 C19 C 0.106604740 0.604449760 0.373192610 C20 C 0.093891380 0.392282260 0.325349940 C21 C 0.092000480 0.750509830 0.157314570 C22 C 0.070280590 0.340824830 0.170707480 C23 C 0.106800750 0.602037570 0.165125170 C24 C 0.113783940 0.532070460 0.217651120 C25 C 0.099503740 0.675356940 0.214995190 C26 C 0.085226560 0.818749430 0.317886040 C27 C -0.003560410 0.189671880 0.231171020 C28 C 0.284883060 0.334054560 0.230715180 C29 C 0.084859310 0.822216330 0.217652360 N1 N 0.021873660 0.244748920 0.378887010 N2 N 0.251491190 0.359713130 0.378523190 N3 N 0.092260190 0.748318550 0.368124550 H1 H 0.121795970 0.452063950 0.449125030 H2 H 0.022035200 0.246419750 0.453458760 H3 H 0.188662510 0.405129530 0.459005730 H4 H 0.251057780 0.361083080 0.453095930 H5 H 0.190668840 0.398413680 0.090336550 H6 H 0.070176190 0.345788680 0.459194640 H7 H 0.122259680 0.446642730 0.095060590 H8 H 0.106498690 0.605655980 0.453638790 H9 H 0.069477030 0.337736210 0.090529610 H10 H 0.106635490 0.603497920 0.084850010 H11 H 0.092238050 0.748693290 0.442724000 H12 H 0.079198380 0.878872760 0.180056940 H13 H 0.309862560 0.315929260 0.195121470 H14 H -0.022758030 0.149449790 0.195647050 H15 H 0.305125700 0.321900630 0.378647430 H16 H -0.019524440 0.159401370 0.379160010 H17 H 0.079986810 0.871373390 0.363943340 O1 O 0.019767570 0.234991770 0.077424050 O2 O 0.091908710 0.751123400 0.066393290 O3 O 0.255124210 0.352821260 0.077051020 #END data_TH1_00896 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,-z _cell_length_a 10.729 _cell_length_b 12.0782 _cell_length_c 13.0101 _cell_angle_alpha 90.0 _cell_angle_beta 68.2347 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.950731050 0.513618480 0.316483790 C2 C 0.886485100 0.906004500 0.083964800 C3 C 0.674413280 0.591050530 0.645907610 C4 C 0.905326510 0.600620690 0.151774770 C5 C 0.890345990 0.697942580 0.097612340 C6 C 0.478846050 0.440545670 0.768557940 C7 C 0.859799620 0.636442350 0.477269030 C8 C 0.582541060 0.623277620 0.758959680 C9 C 0.902073810 0.802798680 0.140363410 C10 C 0.663565210 0.487017660 0.601194350 C11 C 0.848734780 0.784662070 -0.052979660 C12 C 0.929004530 0.809307730 0.238135880 C13 C 1.087915340 0.531776920 0.324178080 C14 C 0.751237450 0.457323580 0.493904850 C15 C 0.972863460 0.706420850 0.397212170 C16 C 0.943650710 0.714410170 0.291112350 C17 C 1.313345280 0.487209640 0.305734250 C18 C 0.931641100 0.609626820 0.247299600 C19 C 1.192708380 0.457455280 0.293163480 C20 C 0.847832950 0.531704840 0.433350980 C21 C 1.453433500 0.623543580 0.362935760 C22 C 0.774146440 0.665280200 0.582001640 C23 C 1.217833770 0.665417380 0.380238230 C24 C 1.100014420 0.636516740 0.368033880 C25 C 1.326707330 0.591247790 0.349294930 C26 C 1.538885140 0.440847500 0.286564240 C27 C 0.483888960 0.539170630 0.816410850 C28 C 0.858796610 0.887962680 -0.016286020 C29 C 1.558300300 0.539482070 0.327871150 N1 N 0.565315320 0.414143330 0.664279950 N2 N 0.863807870 0.691797140 0.001394860 N3 N 1.420653690 0.414385550 0.275365060 H1 H 0.941447020 0.432796670 0.282645340 H2 H 0.557735200 0.339748540 0.632122640 H3 H 0.896082540 0.520099630 0.118099110 H4 H 0.855449450 0.616683520 -0.029043700 H5 H 0.937430970 0.891252750 0.268922670 H6 H 0.742026970 0.376828180 0.460165070 H7 H 0.982122580 0.787120690 0.431003900 H8 H 1.183424710 0.376954420 0.259467460 H9 H 0.779887640 0.744706300 0.618791860 H10 H 1.231302860 0.744848950 0.413508610 H11 H 1.410870840 0.339986830 0.244215500 H12 H 1.653015200 0.557958820 0.335714730 H13 H 0.846353510 0.959820980 -0.061160790 H14 H 0.414052940 0.557605730 0.899062730 H15 H 0.828236260 0.769626960 -0.127274720 H16 H 0.406279980 0.377052060 0.809943240 H17 H 1.615598020 0.377388490 0.260088630 O1 O 0.590366510 0.713600010 0.799398300 O2 O 1.467041410 0.713846480 0.400784830 O3 O 0.896306370 0.998195360 0.119948280 #END data_TH1_00897 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,1/2+y,1/2-z 4 1/2-x,-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,1/2-y,1/2+z 8 1/2+x,+y,1/2-z _cell_length_a 29.7109 _cell_length_b 13.4023 _cell_length_c 14.168 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.396900390 0.900722850 0.747695730 C2 C 0.403322990 1.097508270 1.112006480 C3 C 0.516346510 1.024620940 0.620307540 C4 C 0.394617890 0.888522950 0.930068280 C5 C 0.396329230 0.939058630 1.017281300 C6 C 0.581173430 0.903063120 0.536603720 C7 C 0.445552600 1.040699560 0.702725210 C8 C 0.556687010 1.072436020 0.577721720 C9 C 0.401477510 1.043401750 1.020457350 C10 C 0.510753560 0.920350740 0.618686630 C11 C 0.394526260 0.933574200 1.186902140 C12 C 0.404910140 1.096815120 0.935248250 C13 C 0.358829830 0.955785840 0.697305990 C14 C 0.472361660 0.875811650 0.659273280 C15 C 0.406440730 1.093623980 0.751637580 C16 C 0.403248540 1.047617170 0.850063440 C17 C 0.290131210 0.974182640 0.609723090 C18 C 0.398065030 0.942810870 0.847865520 C19 C 0.322467260 0.912386460 0.653184660 C20 C 0.440346510 0.935897300 0.700612990 C21 C 0.260987360 1.144583810 0.565729110 C22 C 0.483044530 1.084040050 0.663073330 C23 C 0.332396160 1.120796360 0.656967340 C24 C 0.363990800 1.060600030 0.699418900 C25 C 0.294869690 1.078660760 0.611318630 C26 C 0.221255480 0.990880470 0.521964820 C27 C 0.588600950 1.002768720 0.535765540 C28 C 0.399420100 1.033693880 1.194899800 C29 C 0.223802130 1.091776510 0.520939090 N1 N 0.543583780 0.862069330 0.576553130 N2 N 0.392970750 0.886691550 1.101251680 N3 N 0.253168670 0.932928590 0.564738540 H1 H 0.392903200 0.819858990 0.746043710 H2 H 0.539512560 0.787476910 0.575472420 H3 H 0.390638130 0.807976910 0.928391020 H4 H 0.389291340 0.812034930 1.098812580 H5 H 0.408852350 1.177060420 0.940091700 H6 H 0.468365950 0.795268300 0.657644580 H7 H 0.410435520 1.174364660 0.753287760 H8 H 0.318497390 0.831837130 0.651546480 H9 H 0.488345410 1.164063850 0.663156350 H10 H 0.335072600 1.201460430 0.656949730 H11 H 0.249845920 0.858153650 0.563682010 H12 H 0.198013030 1.135568450 0.486491080 H13 H 0.400534470 1.068587430 1.263692890 H14 H 0.618681100 1.032927790 0.503601590 H15 H 0.391568450 0.884966000 1.247666300 H16 H 0.604492490 0.850160220 0.505792090 H17 H 0.193890900 0.950344530 0.489076320 O1 O 0.562184050 1.163206730 0.578441010 O2 O 0.264524750 1.235833380 0.566328630 O3 O 0.407810830 1.188443550 1.116257000 #END data_TH1_00898 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,-z _cell_length_a 12.3488 _cell_length_b 17.1201 _cell_length_c 13.8759 _cell_angle_alpha 90.0 _cell_angle_beta 63.0952 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.197519110 0.273843180 0.093284590 C2 C 0.420389400 0.553674180 -0.152021120 C3 C -0.087543200 0.377990040 0.378252000 C4 C 0.275515720 0.351335810 -0.085991060 C5 C 0.329899560 0.420265470 -0.142963810 C6 C -0.327920770 0.328704230 0.458736390 C7 C 0.122027900 0.366433300 0.244513150 C8 C -0.181118090 0.416498690 0.476862180 C9 C 0.362972500 0.480722040 -0.092752470 C10 C -0.118869450 0.317934140 0.326211710 C11 C 0.404152040 0.495677950 -0.306687750 C12 C 0.341006400 0.471487510 0.015346850 C13 C 0.289389260 0.247408400 0.132056230 C14 C -0.029383280 0.281819340 0.232760150 C15 C 0.257785660 0.384721480 0.187946780 C16 C 0.287932140 0.404254290 0.071079230 C17 C 0.422521150 0.158843620 0.161187800 C18 C 0.255164570 0.343985780 0.019700560 C19 C 0.338447100 0.173731570 0.120639200 C20 C 0.089352030 0.306188500 0.193035450 C21 C 0.544514410 0.203278400 0.255659630 C22 C 0.034567260 0.401612710 0.335717810 C23 C 0.404252450 0.292986210 0.223019270 C24 C 0.322177290 0.307622340 0.183498250 C25 C 0.455947970 0.218287440 0.212579880 C26 C 0.555282810 0.069158850 0.189534170 C27 C -0.303908890 0.386733460 0.512615900 C28 C 0.438105060 0.555977620 -0.263206470 C29 C 0.591276400 0.123673290 0.239752440 N1 N -0.239114300 0.294813700 0.368256230 N2 N 0.351602400 0.429527290 -0.249344260 N3 N 0.473535040 0.085387290 0.151041420 H1 H 0.172250610 0.227365090 0.053603880 H2 H -0.261324560 0.251829990 0.330890540 H3 H 0.250328970 0.305026900 -0.125484420 H4 H 0.327858190 0.386196170 -0.285109550 H5 H 0.367504930 0.519096880 0.051688250 H6 H -0.054510420 0.235521440 0.193208000 H7 H 0.283007210 0.431132140 0.227569750 H8 H 0.313252200 0.127447510 0.081116430 H9 H 0.055725670 0.447994380 0.377656390 H10 H 0.431853520 0.337478170 0.262989130 H11 H 0.449485500 0.042940440 0.114241490 H12 H 0.656107980 0.109021420 0.269333440 H13 H 0.479469430 0.607549170 -0.310670810 H14 H -0.376170540 0.412375120 0.583972990 H15 H 0.416597630 0.496327110 -0.389129840 H16 H -0.418549130 0.305835150 0.484076830 H17 H 0.589020820 0.009733610 0.176980280 O1 O -0.155630230 0.468975300 0.523380900 O2 O 0.574794250 0.254323400 0.300750650 O3 O 0.449841810 0.607060490 -0.109655400 #END data_TH1_00899 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,1/2+y,1/2-z 4 1/2-x,-y,1/2+z _cell_length_a 10.5265 _cell_length_b 13.7445 _cell_length_c 17.8239 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.797413850 0.208252210 0.499992080 C2 C 1.037032430 -0.171694300 0.499992290 C3 C 0.538974440 0.171989720 0.685728810 C4 C 1.002931510 0.104658090 0.499995050 C5 C 1.057644860 0.011020640 0.500001060 C6 C 0.526851020 0.307525990 0.801847820 C7 C 0.631407710 0.119886480 0.568385100 C8 C 0.447613790 0.154848670 0.747972940 C9 C 0.980415930 -0.072574050 0.499991800 C10 C 0.617918630 0.254633720 0.685019130 C11 C 1.244254910 -0.089920800 0.500051390 C12 C 0.847516920 -0.061496650 0.499983950 C13 C 0.710140910 0.203198260 0.431625190 C14 C 0.704192470 0.270162720 0.625703020 C15 C 0.652563230 0.054905420 0.499983010 C16 C 0.793949960 0.029835770 0.499981180 C17 C 0.617900670 0.254675850 0.314970160 C18 C 0.872589310 0.113186550 0.499985110 C19 C 0.704181310 0.270190090 0.374285720 C20 C 0.710141100 0.203184550 0.568352600 C21 C 0.447614750 0.154894250 0.251997630 C22 C 0.547256070 0.104851490 0.626323230 C23 C 0.547260970 0.104872650 0.373641690 C24 C 0.631409520 0.119897930 0.431581990 C25 C 0.538966880 0.172026630 0.314246810 C26 C 0.526806630 0.307606760 0.198158840 C27 C 0.448323180 0.229644330 0.805934770 C28 C 1.175474530 -0.173202710 0.500041690 C29 C 0.448290310 0.229719720 0.194059310 N1 N 0.609557360 0.320575290 0.743559260 N2 N 1.188400860 -0.000108540 0.500026780 N3 N 0.609518680 0.320641990 0.256447060 H1 H 0.858134950 0.272534360 0.499999400 H2 H 0.666132860 0.379659310 0.742936540 H3 H 1.063379510 0.168707040 0.500004690 H4 H 1.243477690 0.059805720 0.500037710 H5 H 0.790704190 -0.127275590 0.499985120 H6 H 0.764694190 0.334182000 0.625686750 H7 H 0.591934500 -0.009279820 0.499981830 H8 H 0.764671490 0.334215660 0.374312590 H9 H 0.485192020 0.041981830 0.628520810 H10 H 0.485203190 0.041999840 0.371437440 H11 H 0.666087500 0.379729640 0.257079640 H12 H 0.383890870 0.221465550 0.147208380 H13 H 1.222469710 -0.243178290 0.500065140 H14 H 0.383944100 0.221371250 0.852793400 H15 H 1.347154040 -0.089594220 0.500077770 H16 H 0.528724650 0.363821150 0.844361760 H17 H 0.528657060 0.363922470 0.155661020 O1 O 0.378003840 0.083231560 0.749620830 O2 O 0.377961010 0.083301940 0.250357950 O3 O 0.971317960 -0.245469460 0.500008640 #END data_TH1_00900 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,+z 3 1/4-x,1/4+y,1/4+z 4 1/4+x,1/4-y,1/4+z 5 +x,1/2+y,1/2+z 6 -x,1/2-y,1/2+z 7 1/4-x,3/4+y,3/4+z 8 1/4+x,3/4-y,3/4+z 9 1/2+x,+y,1/2+z 10 1/2-x,-y,1/2+z 11 3/4-x,1/4+y,3/4+z 12 3/4+x,1/4-y,3/4+z 13 1/2+x,1/2+y,+z 14 1/2-x,1/2-y,+z 15 3/4-x,3/4+y,1/4+z 16 3/4+x,3/4-y,1/4+z _cell_length_a 17.151 _cell_length_b 36.4409 _cell_length_c 16.51 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.461623720 0.757804590 0.415650230 C2 C 0.614496340 0.709338690 0.121156970 C3 C 0.355360010 0.857678320 0.329105880 C4 C 0.487775220 0.706323880 0.310967350 C5 C 0.525926410 0.695565210 0.239141380 C6 C 0.197665750 0.872266890 0.354270270 C7 C 0.465763290 0.817263880 0.346193730 C8 C 0.322631020 0.892667760 0.297610410 C9 C 0.573962400 0.720373180 0.196958970 C10 C 0.308171360 0.832337260 0.370772940 C11 C 0.552880840 0.649134550 0.139485310 C12 C 0.583458500 0.756155960 0.227453110 C13 C 0.529630750 0.771653750 0.466991910 C14 C 0.339828630 0.799245090 0.400388000 C15 C 0.550087180 0.804182110 0.338819320 C16 C 0.546266130 0.766704950 0.297544050 C17 C 0.611013920 0.777133900 0.584727940 C18 C 0.498193460 0.741522050 0.339321910 C19 C 0.545585300 0.761738780 0.545751500 C20 C 0.417734920 0.792052220 0.387941180 C21 C 0.728532170 0.818672540 0.584361910 C22 C 0.434765470 0.849549140 0.317334790 C23 C 0.641557960 0.811850130 0.463422210 C24 C 0.577721910 0.796853660 0.425286360 C25 C 0.659376720 0.802258560 0.543884020 C26 C 0.691711800 0.782213020 0.703321930 C27 C 0.239795370 0.897785770 0.313747150 C28 C 0.599833680 0.671622270 0.096041560 C29 C 0.740542760 0.806507680 0.667525820 N1 N 0.230048130 0.840412430 0.382261960 N2 N 0.516677520 0.660372410 0.208975240 N3 N 0.628689840 0.767749340 0.663910680 H1 H 0.424537370 0.738363760 0.447855230 H2 H 0.196391210 0.822241060 0.412093580 H3 H 0.450827360 0.686968350 0.343063350 H4 H 0.482275960 0.642667650 0.239253710 H5 H 0.620811780 0.774597900 0.193567390 H6 H 0.302910020 0.779872360 0.432469880 H7 H 0.587112520 0.823594310 0.306659170 H8 H 0.508629670 0.742375360 0.577814640 H9 H 0.469529010 0.869622510 0.285028610 H10 H 0.679924910 0.831265220 0.433657530 H11 H 0.594004560 0.749766910 0.693020220 H12 H 0.789918040 0.817465580 0.700320800 H13 H 0.627652160 0.661917880 0.041292340 H14 H 0.212482260 0.922719180 0.292352910 H15 H 0.541307450 0.621035160 0.121787190 H16 H 0.136080320 0.875587480 0.366824970 H17 H 0.699695700 0.772856420 0.765039300 O1 O 0.362810900 0.915109050 0.261114280 O2 O 0.771395850 0.840634210 0.549790440 O3 O 0.656599080 0.730569440 0.083490450 #END data_TH1_00901 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,+y,1/2-z 4 1/2-x,1/2-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,-y,1/2+z 8 1/2+x,1/2+y,1/2-z _cell_length_a 11.7975 _cell_length_b 13.062 _cell_length_c 33.7391 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.085221340 0.261263190 0.373397030 C2 C -0.177233880 0.619099680 0.417357430 C3 C 0.362939350 0.290110780 0.455815360 C4 C -0.107578270 0.340600350 0.393501870 C5 C -0.168504320 0.429351830 0.404087560 C6 C 0.430302810 0.126739290 0.503468190 C7 C 0.237851670 0.357896180 0.405583210 C8 C 0.459393440 0.305503680 0.483555240 C9 C -0.113863300 0.524981040 0.406230180 C10 C 0.306446480 0.195393970 0.453481510 C11 C -0.344550680 0.508420990 0.422911620 C12 C 0.002683980 0.530922220 0.397653560 C13 C 0.138075420 0.293201790 0.333955320 C14 C 0.215095080 0.181652680 0.427064640 C15 C 0.188209180 0.437098050 0.377147300 C16 C 0.062284590 0.444380870 0.387318410 C17 C 0.187979450 0.278797360 0.265178290 C18 C 0.006386590 0.348819180 0.385274070 C19 C 0.134605560 0.238319460 0.299128520 C20 C 0.181852980 0.262384460 0.403529940 C21 C 0.300589260 0.417296820 0.231175430 C22 C 0.326998210 0.371166480 0.431382660 C23 C 0.246089100 0.428122610 0.302804660 C24 C 0.194047780 0.388732640 0.335970350 C25 C 0.244003720 0.373841290 0.266783960 C26 C 0.237053370 0.262791220 0.196273030 C27 C 0.488209100 0.215764670 0.507167590 C28 C -0.297171210 0.602631540 0.425518460 C29 C 0.292327620 0.353666590 0.195807830 N1 N 0.342005470 0.115768930 0.477563970 N2 N -0.283199960 0.423738310 0.412553290 N3 N 0.186076590 0.225547020 0.229690160 H1 H 0.042050100 0.187553300 0.371826760 H2 H 0.301462430 0.048062060 0.475844650 H3 H -0.150546480 0.267164200 0.391935430 H4 H -0.322123310 0.355233390 0.411003890 H5 H 0.042260200 0.605654450 0.399572990 H6 H 0.172067810 0.108245770 0.425490470 H7 H 0.231316580 0.510695360 0.378718360 H8 H 0.091603000 0.164897860 0.297575140 H9 H 0.372242230 0.443107690 0.433885280 H10 H 0.289917780 0.501058810 0.303068030 H11 H 0.145941820 0.157554230 0.228608930 H12 H 0.331823410 0.381055700 0.168892360 H13 H -0.347977730 0.668157380 0.433792500 H14 H 0.557690110 0.222039430 0.527938750 H15 H -0.433488800 0.494700940 0.428857540 H16 H 0.450476530 0.059273370 0.520752230 H17 H 0.230029600 0.214476980 0.170295990 O1 O 0.509716360 0.387505740 0.486033860 O2 O 0.349901010 0.500020530 0.231976670 O3 O -0.131116050 0.703172570 0.419402280 #END data_TH1_00902 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 11.1756 _cell_length_b 17.4435 _cell_length_c 12.8743 _cell_angle_alpha 90.0 _cell_angle_beta 89.6485 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.835107090 0.266959820 0.405939320 C2 C 0.679399110 0.547809560 0.606400480 C3 C 0.963647130 0.358814600 0.114850180 C4 C 0.838353650 0.356403640 0.566466220 C5 C 0.798572230 0.425223300 0.612588520 C6 C 1.190085380 0.322172820 0.037617570 C7 C 0.813182750 0.345386390 0.249099300 C8 C 1.002104230 0.392559590 0.013967130 C9 C 0.721941250 0.475082510 0.558556660 C10 C 1.039342170 0.309408790 0.170604690 C11 C 0.797347690 0.511147530 0.758674770 C12 C 0.685425960 0.455332980 0.457622920 C13 C 0.717010190 0.228943920 0.376274300 C14 C 1.001941040 0.277727700 0.266187460 C15 C 0.693507640 0.358133820 0.304416060 C16 C 0.724166670 0.388190540 0.412482970 C17 C 0.570961320 0.128332600 0.365375300 C18 C 0.801100550 0.338624360 0.467595360 C19 C 0.683715010 0.154702540 0.398518650 C20 C 0.890068740 0.295846940 0.304304600 C21 C 0.374336540 0.149873540 0.275036950 C22 C 0.849835470 0.376251540 0.155819270 C23 C 0.530010630 0.252613560 0.288828360 C24 C 0.640027630 0.278448060 0.321110490 C25 C 0.493452570 0.177041810 0.310383230 C26 C 0.425982620 0.026759880 0.355349640 C27 C 1.121731720 0.370024610 -0.019844570 C28 C 0.723662700 0.561568920 0.711007700 C29 C 0.347267120 0.070611190 0.302205680 N1 N 1.151295950 0.292356400 0.130092400 N2 N 0.834379690 0.444820150 0.711897030 N3 N 0.534747100 0.053988580 0.386465840 H1 H 0.894469430 0.228741920 0.448495850 H2 H 1.205310520 0.256991190 0.170116380 H3 H 0.897486390 0.318320700 0.608827250 H4 H 0.889218700 0.409061750 0.750413040 H5 H 0.626427280 0.494933520 0.418090460 H6 H 1.061040250 0.239657230 0.308604210 H7 H 0.634242800 0.396297180 0.261921100 H8 H 0.742868940 0.116647820 0.440903650 H9 H 0.793695490 0.414462590 0.111015420 H10 H 0.468299000 0.288673740 0.246346460 H11 H 0.590350630 0.019234440 0.425823820 H12 H 0.261891550 0.047401780 0.278654080 H13 H 0.695948880 0.613567980 0.750077800 H14 H 1.154966920 0.392677190 -0.092706660 H15 H 0.831125080 0.520383000 0.836356800 H16 H 1.279153510 0.304791120 0.013765780 H17 H 0.407449590 -0.032229790 0.376227770 O1 O 0.937425500 0.435768640 -0.035797460 O2 O 0.305497440 0.191453230 0.226968530 O3 O 0.612596980 0.592048220 0.560547410 #END data_TH1_00903 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 31.8414 _cell_length_b 10.9503 _cell_length_c 48.1587 _cell_angle_alpha 90.0 _cell_angle_beta 23.1312 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.001495680 0.921503380 0.956762380 C2 C -0.166351940 0.436519720 1.079810280 C3 C -0.211844240 1.036370900 1.021124560 C4 C -0.068672580 0.760792410 1.034421230 C5 C -0.109290890 0.642153780 1.063385130 C6 C -0.318708680 1.259495730 1.088540910 C7 C -0.089634930 0.892053200 0.967581290 C8 C -0.284167810 1.070102090 1.041824070 C9 C -0.123589430 0.561844120 1.049564070 C10 C -0.197206560 1.114837810 1.035058280 C11 C -0.175350280 0.488356710 1.134798250 C12 C -0.096769500 0.601559740 1.006353950 C13 C 0.105661570 0.895147420 0.877989940 C14 C -0.128415300 1.081928450 1.015185250 C15 C -0.024190490 0.774833450 0.930413990 C16 C -0.057120300 0.717320340 0.978042300 C17 C 0.293489530 0.907678070 0.753873360 C18 C -0.043141140 0.797060390 0.992333670 C19 C 0.204971030 0.941179080 0.824144110 C20 C -0.075641370 0.971693180 0.981881190 C21 C 0.373502430 0.792429060 0.664962180 C22 C -0.156804400 0.924327090 0.987013050 C23 C 0.178253410 0.782859430 0.795017140 C24 C 0.091767260 0.815462040 0.863633440 C25 C 0.280748500 0.828400630 0.738854700 C26 C 0.481807740 0.921557220 0.629816350 C27 C -0.336315980 1.188304120 1.076707040 C28 C -0.191014920 0.406689580 1.123595840 C29 C 0.475051800 0.845773020 0.611766440 N1 N -0.251482240 1.225039010 1.068637210 N2 N -0.135778710 0.602824070 1.105941080 N3 N 0.394449570 0.952361260 0.698494650 H1 H 0.012258430 0.982988500 0.967810300 H2 H -0.240888250 1.281044390 1.078554060 H3 H -0.057942780 0.822066500 1.045414240 H4 H -0.125488440 0.660442120 1.115763710 H5 H -0.108720700 0.537566550 0.996729910 H6 H -0.117670360 1.143143060 1.026179200 H7 H -0.034945280 0.713444260 0.919387630 H8 H 0.215662890 1.002427450 0.835166420 H9 H -0.169788130 0.865971450 0.977040750 H10 H 0.171104340 0.722034060 0.781702570 H11 H 0.403381430 1.009075080 0.709362740 H12 H 0.545644170 0.823143230 0.556940650 H13 H -0.222457340 0.316800330 1.147176770 H14 H -0.389990790 1.218121880 1.093093280 H15 H -0.193187060 0.467841680 1.167153080 H16 H -0.356717890 1.347566410 1.114372880 H17 H 0.556533610 0.962053240 0.591044030 O1 O -0.298013340 1.002926720 1.030157070 O2 O 0.364032010 0.723450170 0.650780290 O3 O -0.179428570 0.365161200 1.068399910 #END data_TH1_00904 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 16.0948 _cell_length_b 11.3756 _cell_length_c 13.9661 _cell_angle_alpha 90.0 _cell_angle_beta 86.5272 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.741210230 0.840943800 0.581692260 C2 C 0.429470630 0.924055340 0.801600330 C3 C 0.892025580 0.722620120 0.807851510 C4 C 0.581984220 0.808104650 0.604056920 C5 C 0.507455620 0.830298070 0.659421270 C6 C 0.984151950 0.515377010 0.790834330 C7 C 0.797759270 0.860555950 0.740073210 C8 C 0.942656070 0.687185630 0.888647830 C9 C 0.507675520 0.900040060 0.742649510 C10 C 0.890312530 0.653564160 0.724372150 C11 C 0.359540080 0.803640920 0.684905840 C12 C 0.583435290 0.947473240 0.770001350 C13 C 0.773327420 0.965325110 0.561127780 C14 C 0.842089580 0.688021590 0.648190850 C15 C 0.743299490 0.970128340 0.735225540 C16 C 0.656235930 0.925901560 0.716055800 C17 C 0.827361160 1.126969690 0.465887620 C18 C 0.655149620 0.855722280 0.632627980 C19 C 0.799318220 1.009661220 0.472572890 C20 C 0.796591290 0.790410740 0.656634180 C21 C 0.858264040 1.321684510 0.542203350 C22 C 0.844864300 0.826789870 0.814353450 C23 C 0.801866270 1.150043400 0.637852850 C24 C 0.774480350 1.035567430 0.644515100 C25 C 0.828822270 1.197857290 0.548367200 C26 C 0.881468470 1.287679720 0.369143940 C27 C 0.988536420 0.577716690 0.872999000 C28 C 0.355438480 0.869892360 0.765634020 C29 C 0.884450910 1.360490640 0.445591740 N1 N 0.936786450 0.551093680 0.718182130 N2 N 0.432808420 0.783714650 0.632695390 N3 N 0.853934150 1.174259450 0.377922860 H1 H 0.740334770 0.786785660 0.517334240 H2 H 0.935469800 0.501817570 0.658383690 H3 H 0.581140290 0.754160890 0.539948170 H4 H 0.432797130 0.733832290 0.573120490 H5 H 0.581514430 1.000774430 0.834436570 H6 H 0.841198370 0.634103600 0.584071800 H7 H 0.744174220 1.024196680 0.799490600 H8 H 0.798443530 0.955689630 0.408482360 H9 H 0.847513390 0.877997240 0.879555200 H10 H 0.803761310 1.206881220 0.699980840 H11 H 0.852836460 1.123378340 0.319000260 H12 H 0.906561240 1.449789650 0.436313950 H13 H 0.296512140 0.884035410 0.805383210 H14 H 1.026575920 0.547130180 0.929180610 H15 H 0.305217210 0.762718580 0.657083360 H16 H 1.017785410 0.433876160 0.777920810 H17 H 0.900655430 1.314937290 0.296845460 O1 O 0.944951250 0.746180900 0.962031810 O2 O 0.860034930 1.384891440 0.613284360 O3 O 0.428375440 0.984606640 0.874414110 #END data_TH1_00905 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 19.8832 _cell_length_b 15.9682 _cell_length_c 19.3296 _cell_angle_alpha 90.0 _cell_angle_beta 116.5399 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.357362610 0.696256100 0.322118380 C2 C 0.641177910 0.705797710 0.600013840 C3 C 0.389221680 0.905126460 0.198293370 C4 C 0.476256990 0.618954280 0.420392950 C5 C 0.544920600 0.623781330 0.488179770 C6 C 0.364757350 0.889679800 0.045179780 C7 C 0.390142690 0.842395960 0.312418740 C8 C 0.401286010 0.979750580 0.159177790 C9 C 0.568881670 0.699948230 0.528463320 C10 C 0.365960230 0.828163190 0.159291430 C11 C 0.656752650 0.556248650 0.581720290 C12 C 0.523319700 0.771437430 0.500150230 C13 C 0.301935250 0.730418020 0.350007750 C14 C 0.354681160 0.757809130 0.196948010 C15 C 0.400378750 0.837792620 0.395499600 C16 C 0.456288480 0.766844250 0.433998140 C17 C 0.190469340 0.733290740 0.368821780 C18 C 0.432879160 0.689965860 0.394097770 C19 C 0.235450790 0.693351120 0.339307330 C20 C 0.366773500 0.765474880 0.272587310 C21 C 0.166089700 0.852583300 0.440021460 C22 C 0.401120010 0.910997130 0.275571930 C23 C 0.281298450 0.846208260 0.418653650 C24 C 0.325270410 0.807319400 0.389883790 C25 C 0.213057300 0.809882730 0.408640220 C26 C 0.078454500 0.734911140 0.386992550 C27 C 0.387075360 0.965440040 0.079334980 C28 C 0.683039940 0.627479560 0.623163420 C29 C 0.096897260 0.808568190 0.425789020 N1 N 0.354298370 0.822576280 0.083244280 N2 N 0.589885500 0.553538140 0.516171310 N3 N 0.123281010 0.697695610 0.359049070 H1 H 0.339332270 0.636925370 0.291355460 H2 H 0.337653990 0.767446110 0.055448190 H3 H 0.458277560 0.559869480 0.389731810 H4 H 0.572632660 0.499105360 0.487252580 H5 H 0.543349920 0.829118240 0.532479060 H6 H 0.336721960 0.698698490 0.166328860 H7 H 0.418385050 0.897035010 0.426212820 H8 H 0.217505110 0.634255690 0.308657930 H9 H 0.419006820 0.971115370 0.303980520 H10 H 0.297101700 0.905195670 0.449558020 H11 H 0.107227830 0.642889690 0.330538730 H12 H 0.060237770 0.836439010 0.447182850 H13 H 0.736170010 0.627610350 0.674790600 H14 H 0.394865700 1.017330110 0.047676010 H15 H 0.687051260 0.497478110 0.598020120 H16 H 0.353931490 0.877860440 -0.014069760 H17 H 0.027301200 0.701303320 0.375868750 O1 O 0.421578480 1.047393150 0.192198400 O2 O 0.184796500 0.919398480 0.474881170 O3 O 0.663059280 0.771631580 0.635943730 #END data_TH1_00906 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 28.0023 _cell_length_b 18.938 _cell_length_c 16.077 _cell_angle_alpha 90.0 _cell_angle_beta 124.9116 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.355722970 0.440095250 0.046297500 C2 C 0.453129930 0.309232120 -0.151575070 C3 C 0.188777400 0.335841150 -0.112543060 C4 C 0.441044090 0.373929770 0.060456080 C5 C 0.463228620 0.342617570 0.009581660 C6 C 0.148317940 0.270961070 -0.008367890 C7 C 0.263953420 0.401561270 -0.108661600 C8 C 0.130798540 0.300902770 -0.172209420 C9 C 0.430189720 0.342090130 -0.097090010 C10 C 0.222753460 0.336390510 -0.005811730 C11 C 0.540630240 0.281074340 0.016747330 C12 C 0.374571190 0.373291270 -0.152496370 C13 C 0.340565980 0.514317580 0.000922070 C14 C 0.277667710 0.369689950 0.049997970 C15 C 0.293780140 0.439812940 -0.150927650 C16 C 0.352847760 0.403873690 -0.102971750 C17 C 0.338941200 0.641098440 0.000749010 C18 C 0.386477620 0.404048280 0.004183520 C19 C 0.356607980 0.576712990 0.054454910 C20 C 0.297633710 0.401734470 -0.001503610 C21 C 0.286534960 0.709294010 -0.163412930 C22 C 0.210365400 0.369037400 -0.163007240 C23 C 0.289709330 0.577096620 -0.158525310 C24 C 0.306910280 0.514205800 -0.106235470 C25 C 0.305419430 0.641725680 -0.105956280 C26 C 0.337857600 0.768060020 0.002337750 C27 C 0.113494030 0.268527520 -0.111017150 C28 C 0.511135510 0.278774990 -0.085560830 C29 C 0.305609010 0.772363540 -0.100165780 N1 N 0.201394250 0.303676140 0.043639150 N2 N 0.517942800 0.311856970 0.063903650 N3 N 0.354331230 0.704782560 0.052277340 H1 H 0.381688190 0.440210610 0.128973410 H2 H 0.225777950 0.304134190 0.120012120 H3 H 0.466892230 0.374054240 0.142806350 H4 H 0.541505950 0.312291260 0.140224080 H5 H 0.350229690 0.372008790 -0.234511660 H6 H 0.303546260 0.369817920 0.132350250 H7 H 0.267852490 0.439692540 -0.233478620 H8 H 0.382468210 0.576809260 0.136806050 H9 H 0.183156200 0.367691360 -0.245206160 H10 H 0.263884900 0.579373020 -0.240646050 H11 H 0.378317980 0.704209210 0.128627900 H12 H 0.293258730 0.823232660 -0.137455170 H13 H 0.530268400 0.254031570 -0.120612330 H14 H 0.071727430 0.242228620 -0.149967080 H15 H 0.583758580 0.258745240 0.067011140 H16 H 0.136204140 0.247217400 0.038359140 H17 H 0.352427830 0.814323630 0.050571740 O1 O 0.100528860 0.299836940 -0.265300750 O2 O 0.257279410 0.710949800 -0.256446950 O3 O 0.424988220 0.308215290 -0.244530100 #END data_TH1_00907 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 -x,-y,-z 4 +x,-y,1/2+z _cell_length_a 15.8772 _cell_length_b 10.8379 _cell_length_c 16.3368 _cell_angle_alpha 90.0 _cell_angle_beta 95.8891 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.742250800 0.727192440 0.533861560 C2 C 0.675300040 0.898831460 0.857133240 C3 C 0.611248420 0.378075430 0.527516710 C4 C 0.689182560 0.899922670 0.625366220 C5 C 0.673754190 0.938320140 0.704931090 C6 C 0.495338620 0.312232980 0.394922130 C7 C 0.710133450 0.526386060 0.592513880 C8 C 0.568429190 0.256237240 0.529445510 C9 C 0.691302700 0.859350430 0.772939810 C10 C 0.594008060 0.458913450 0.460461500 C11 C 0.625383520 1.094340620 0.793757470 C12 C 0.724529670 0.741238050 0.760494820 C13 C 0.835403930 0.689726190 0.547198660 C14 C 0.634993200 0.574218850 0.459277850 C15 C 0.775223620 0.579467100 0.658539660 C16 C 0.739624790 0.703603840 0.682883260 C17 C 0.981456740 0.683610290 0.521089040 C18 C 0.721726850 0.783815810 0.615113090 C19 C 0.898231880 0.726882340 0.500470260 C20 C 0.692249250 0.606698610 0.524796030 C21 C 1.087718820 0.557418850 0.610714060 C22 C 0.670073760 0.413880610 0.593561520 C23 C 0.934631970 0.567325500 0.634966740 C24 C 0.853366860 0.609461170 0.614930870 C25 C 1.000194810 0.603651210 0.588383760 C26 C 1.127417060 0.678785810 0.493817990 C27 C 0.509032910 0.230264900 0.457453770 C28 C 0.640840670 1.022996790 0.861707590 C29 C 1.149679670 0.601798620 0.557696440 N1 N 0.536085180 0.423424870 0.395556720 N2 N 0.641039640 1.054490550 0.717365010 N3 N 1.046105350 0.719191270 0.475353710 H1 H 0.728424980 0.789116430 0.481596600 H2 H 0.523846540 0.481410480 0.347639660 H3 H 0.675417550 0.961573140 0.573289230 H4 H 0.628526000 1.110840400 0.668614270 H5 H 0.737346750 0.682648130 0.814103040 H6 H 0.621241390 0.635929880 0.407231190 H7 H 0.789021980 0.517633510 0.710724850 H8 H 0.884437880 0.788557540 0.448410970 H9 H 0.681952220 0.349573450 0.644252380 H10 H 0.951117570 0.505696590 0.686382000 H11 H 1.032554130 0.776409030 0.427227680 H12 H 1.214562790 0.571447920 0.570729640 H13 H 0.627774480 1.057166650 0.921310130 H14 H 0.475796160 0.143026210 0.455141190 H15 H 0.599810290 1.186800830 0.795949260 H16 H 0.451464600 0.294563110 0.340951670 H17 H 1.172557000 0.712719910 0.453766010 O1 O 0.582585510 0.184480810 0.587355680 O2 O 1.105328610 0.487622270 0.669141390 O3 O 0.690154950 0.831317490 0.917207840 #END data_TH1_00908 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,1/2+z 3 1/2-x,+y,1/2+z 4 1/2+x,-y,+z _cell_length_a 22.8742 _cell_length_b 11.0331 _cell_length_c 10.3019 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.975411820 0.959028500 0.009393250 C2 C 0.793595570 0.659980880 -0.217237980 C3 C 1.050688940 0.702273430 0.277334220 C4 C 0.924323890 0.873782740 -0.195545450 C5 C 0.879565270 0.800189900 -0.246966290 C6 C 1.170761940 0.659688650 0.284723870 C7 C 0.968512710 0.808566710 0.183958750 C8 C 1.073613980 0.612511850 0.372216480 C9 C 0.840963720 0.737841020 -0.164134180 C10 C 1.088476710 0.764756700 0.192786810 C11 C 0.829955990 0.717427460 -0.432723270 C12 C 0.847622770 0.749897920 -0.028953350 C13 C 0.940996180 1.044180690 0.097897190 C14 C 1.066258550 0.849695930 0.103211990 C15 C 0.904639060 0.844729240 0.164589700 C16 C 0.891283250 0.821680500 0.021406420 C17 C 0.910009760 1.234281020 0.188185050 C18 C 0.929751920 0.883810980 -0.062854380 C19 C 0.945004580 1.168697420 0.100084470 C20 C 1.006937910 0.870700270 0.099603950 C21 C 0.834409950 1.241804570 0.366023700 C22 C 0.990276290 0.725700240 0.271325850 C23 C 0.868409450 1.046300480 0.268166460 C24 C 0.902533370 0.982141360 0.182249100 C25 C 0.871528200 1.173611590 0.272704210 C26 C 0.879621090 1.425669000 0.277231510 C27 C 1.136845090 0.596578460 0.368662050 C28 C 0.791410390 0.655096770 -0.358533110 C29 C 0.841752960 1.372940780 0.361056010 N1 N 1.147908300 0.741508110 0.198922560 N2 N 0.872913590 0.788127060 -0.379956140 N3 N 0.912989640 1.359573260 0.192879870 H1 H 1.005081070 1.006937690 -0.055664730 H2 H 1.174866500 0.786321520 0.138336870 H3 H 0.953887220 0.921516520 -0.260313460 H4 H 0.900585260 0.832815810 -0.439043040 H5 H 0.817209290 0.700721540 0.032184880 H6 H 1.095794800 0.897438300 0.038390220 H7 H 0.875017480 0.796884480 0.229548820 H8 H 0.974564740 1.216390230 0.035274730 H9 H 0.962351360 0.676117330 0.337715580 H10 H 0.838359790 1.002299720 0.334495000 H11 H 0.940555100 1.402797030 0.132316510 H12 H 0.815958180 1.427725020 0.426623680 H13 H 0.757905210 0.599915120 -0.403196600 H14 H 1.156240440 0.532455670 0.435379290 H15 H 0.829009750 0.714925720 -0.537811880 H16 H 1.217802550 0.649070720 0.280666750 H17 H 0.885667620 1.522924300 0.272136170 O1 O 1.041379260 0.557086720 0.446720270 O2 O 0.800601700 1.190570730 0.440529990 O3 O 0.759513800 0.604860180 -0.146629830 #END data_TH1_00909 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,-z _cell_length_a 12.8331 _cell_length_b 10.3935 _cell_length_c 15.9012 _cell_angle_alpha 123.8118 _cell_angle_beta 76.9014 _cell_angle_gamma 131.0736 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.633770320 0.784585670 0.686783560 C2 C 0.945105120 0.718204970 0.851162750 C3 C 0.962227950 1.166167440 0.580574070 C4 C 0.650524370 0.556283300 0.694698550 C5 C 0.729367340 0.546431080 0.736345870 C6 C 0.916803420 1.058662060 0.380124790 C7 C 0.873609370 1.089151060 0.711228520 C8 C 1.080227660 1.305015370 0.549218590 C9 C 0.861018620 0.726682910 0.806728290 C10 C 0.830186280 0.984207760 0.511067730 C11 C 0.752365790 0.344426410 0.747599920 C12 C 0.913133460 0.917422530 0.835087990 C13 C 0.622243220 0.931822530 0.784906890 C14 C 0.719028140 0.853695830 0.541638280 C15 C 0.876825610 1.120009840 0.816722670 C16 C 0.836331480 0.927332250 0.794515380 C17 C 0.507357780 1.051737300 0.901437840 C18 C 0.704264640 0.745154550 0.723913340 C19 C 0.499694080 0.899575890 0.806862580 C20 C 0.741524430 0.906879620 0.640671730 C21 C 0.647541850 1.395495820 1.072430170 C22 C 0.981977830 1.216351440 0.681257330 C23 C 0.761540190 1.262442960 0.947814840 C24 C 0.754263710 1.114106510 0.855544370 C25 C 0.638150240 1.233946940 0.972456370 C26 C 0.390142550 1.168841490 1.016961960 C27 C 1.046226560 1.235709550 0.443107630 C28 C 0.879558200 0.511768820 0.815571660 C29 C 0.512425150 1.347369880 1.088581470 N1 N 0.811067560 0.935223710 0.412034840 N2 N 0.678367990 0.358941510 0.708562430 N3 N 0.386108440 1.024129770 0.925893890 H1 H 0.531885650 0.643976280 0.632309940 H2 H 0.716501070 0.804952990 0.362428990 H3 H 0.549037040 0.416262760 0.640433990 H4 H 0.584147810 0.230162290 0.658185560 H5 H 1.014811200 1.053323840 0.889419920 H6 H 0.617525520 0.713622350 0.487404660 H7 H 0.978561630 1.260404910 0.871107490 H8 H 0.398227610 0.759507000 0.752582720 H9 H 1.084848150 1.357483220 0.732912770 H10 H 0.860571330 1.404371100 1.004114330 H11 H 0.292636080 0.893637200 0.874963320 H12 H 0.512152030 1.458849070 1.159900970 H13 H 0.935525770 0.495244430 0.845067110 H14 H 1.127706680 1.330070480 0.415572280 H15 H 0.702008020 0.189875440 0.720290550 H16 H 0.889591980 1.004692820 0.301079710 H17 H 0.288764390 1.130406080 1.027595540 O1 O 1.196135220 1.464306160 0.608676870 O2 O 0.760575070 1.555433160 1.135353420 O3 O 1.060125990 0.873616120 0.912608770 #END data_TH1_00910 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,+y,1/2-z 4 1/2-x,1/2-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,-y,1/2+z 8 1/2+x,1/2+y,1/2-z _cell_length_a 16.7567 _cell_length_b 18.3799 _cell_length_c 20.9799 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.635223870 0.781859630 0.576984350 C2 C 0.612910380 0.676284990 0.836870930 C3 C 0.856272970 0.901360140 0.589116650 C4 C 0.615121270 0.674237430 0.655034580 C5 C 0.610062530 0.650658690 0.718860780 C6 C 0.978831640 0.879873020 0.501270970 C7 C 0.724032200 0.871463850 0.626700580 C8 C 0.930848060 0.944462960 0.596189610 C9 C 0.618141400 0.700512070 0.769374240 C10 C 0.847271730 0.850725960 0.539303900 C11 C 0.591889350 0.553458640 0.794212930 C12 C 0.631377990 0.774401620 0.755338250 C13 C 0.572183510 0.841864180 0.575153710 C14 C 0.776287160 0.810156410 0.533048240 C15 C 0.650370310 0.875098910 0.669483530 C16 C 0.636335490 0.797512190 0.693072980 C17 C 0.458686770 0.907762260 0.535771840 C18 C 0.628111020 0.746885200 0.642790770 C19 C 0.512276100 0.848907320 0.530649370 C20 C 0.715760300 0.820793610 0.576457210 C21 C 0.410026580 1.020895260 0.591463980 C22 C 0.793355350 0.911014340 0.632730150 C23 C 0.528015150 0.949951530 0.630324170 C24 C 0.580375720 0.892545120 0.625397940 C25 C 0.466182180 0.958611840 0.585574950 C26 C 0.344904940 0.972928230 0.495500220 C27 C 0.991316970 0.929386800 0.548033640 C28 C 0.599121330 0.598536790 0.844955950 C29 C 0.348792570 1.023697610 0.542189490 N1 N 0.909293710 0.841341830 0.496457950 N2 N 0.597059300 0.577975530 0.732820760 N3 N 0.397783210 0.916428890 0.491800440 H1 H 0.628878190 0.742773400 0.538209250 H2 H 0.902723730 0.805083310 0.460851630 H3 H 0.608806370 0.635322340 0.616397460 H4 H 0.591300990 0.542398420 0.696602520 H5 H 0.637348150 0.811403530 0.795289320 H6 H 0.769939810 0.771217380 0.494432960 H7 H 0.656712770 0.914124800 0.708200290 H8 H 0.505975170 0.809967640 0.492029810 H9 H 0.802144550 0.950407530 0.670536770 H10 H 0.532181400 0.990019820 0.668091500 H11 H 0.392532070 0.879980400 0.456203290 H12 H 0.306072030 1.067768550 0.543821330 H13 H 0.594749910 0.577478580 0.892966970 H14 H 1.046998410 0.959005890 0.550566100 H15 H 0.581623280 0.495561550 0.799278720 H16 H 1.023042850 0.867943760 0.465084460 H17 H 0.299847980 0.974111880 0.458494220 O1 O 0.939852870 0.988856300 0.639304300 O2 O 0.415583420 1.065818010 0.634529140 O3 O 0.619821670 0.718904800 0.881576300 #END data_TH1_00911 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 17.8163 _cell_length_b 12.0863 _cell_length_c 11.7077 _cell_angle_alpha 90.0 _cell_angle_beta 75.445 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.230581130 0.074657920 0.240903880 C2 C 0.114305420 0.513741060 0.388226830 C3 C 0.286216500 -0.036571590 0.560013110 C4 C 0.122565370 0.222108640 0.260935600 C5 C 0.096269330 0.329458410 0.297875290 C6 C 0.233747010 -0.239634500 0.662363420 C7 C 0.292427720 0.097013760 0.404468950 C8 C 0.307634040 -0.069644290 0.670022250 C9 C 0.141430520 0.400359780 0.348945710 C10 C 0.240491480 -0.105776250 0.508126700 C11 C -0.001574730 0.470408980 0.319422100 C12 C 0.213366530 0.362651620 0.362729550 C13 C 0.310080710 0.098483260 0.158453060 C14 C 0.220541060 -0.073584850 0.403791290 C15 C 0.315153240 0.204086440 0.335056210 C16 C 0.239122930 0.257903160 0.326732410 C17 C 0.412639630 0.088392430 -0.019125760 C18 C 0.193205540 0.187535040 0.275568410 C19 C 0.337500800 0.058338020 0.045567800 C20 C 0.246478040 0.026737750 0.353264770 C21 C 0.538350380 0.190615460 -0.036650730 C22 C 0.311845490 0.065456170 0.506299850 C23 C 0.429384820 0.198052120 0.146275810 C24 C 0.356064590 0.168801730 0.209550170 C25 C 0.459025820 0.158356630 0.030719910 C26 C 0.514593160 0.077112180 -0.197787160 C27 C 0.277496820 -0.177029380 0.716723770 C28 C 0.038975920 0.542659640 0.369128440 C29 C 0.562145080 0.144021710 -0.155089750 N1 N 0.215353060 -0.206131940 0.561190750 N2 N 0.025493520 0.366786600 0.284449590 N3 N 0.441967220 0.049446490 -0.132858720 H1 H 0.195127050 0.020400430 0.201440640 H2 H 0.182642550 -0.255520310 0.523912030 H3 H 0.087267580 0.168036310 0.221626480 H4 H -0.006726880 0.315913290 0.247891840 H5 H 0.246744870 0.419220890 0.402359330 H6 H 0.185227170 -0.127602380 0.364451730 H7 H 0.350550560 0.258259100 0.374468550 H8 H 0.302172890 0.004289060 0.006288360 H9 H 0.346952290 0.116834670 0.548421820 H10 H 0.466535970 0.251745370 0.182126760 H11 H 0.408676270 -0.000605790 -0.168349710 H12 H 0.619303650 0.164379020 -0.208640720 H13 H 0.015991160 0.624080880 0.395883110 H14 H 0.291053060 -0.205830880 0.796693540 H15 H -0.057613660 0.490416160 0.304519670 H16 H 0.210851780 -0.319609940 0.695737760 H17 H 0.531255680 0.041728350 -0.285541550 O1 O 0.347430350 -0.010452680 0.716629550 O2 O 0.579698910 0.251498280 0.005266980 O3 O 0.152820580 0.576784330 0.432982220 #END data_TH1_00912 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,+z 3 1/4-x,1/4+y,1/4+z 4 1/4+x,1/4-y,1/4+z 5 +x,1/2+y,1/2+z 6 -x,1/2-y,1/2+z 7 1/4-x,3/4+y,3/4+z 8 1/4+x,3/4-y,3/4+z 9 1/2+x,+y,1/2+z 10 1/2-x,-y,1/2+z 11 3/4-x,1/4+y,3/4+z 12 3/4+x,1/4-y,3/4+z 13 1/2+x,1/2+y,+z 14 1/2-x,1/2-y,+z 15 3/4-x,3/4+y,1/4+z 16 3/4+x,3/4-y,1/4+z _cell_length_a 25.352 _cell_length_b 34.4044 _cell_length_c 12.1241 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.386065470 0.178204100 0.328516980 C2 C 0.306763220 0.107812290 0.730279120 C3 C 0.548393170 0.196301760 0.422029070 C4 C 0.335376590 0.122180730 0.424036630 C5 C 0.316736230 0.105971490 0.523485570 C6 C 0.631219550 0.171449520 0.288269850 C7 C 0.454681450 0.202011620 0.454089380 C8 C 0.603389040 0.203517560 0.459432150 C9 C 0.326228890 0.124627400 0.624877850 C10 C 0.538038890 0.177366610 0.321425830 C11 C 0.270203240 0.054955020 0.617931150 C12 C 0.354645410 0.159762200 0.625758640 C13 C 0.362703140 0.219103540 0.332961690 C14 C 0.485730900 0.170681810 0.286763970 C15 C 0.404143310 0.213260350 0.514831170 C16 C 0.372870330 0.175624260 0.528778310 C17 C 0.315772510 0.275177440 0.267532800 C18 C 0.363063000 0.156594430 0.427517460 C19 C 0.334719170 0.237135770 0.250149460 C20 C 0.444828630 0.182965670 0.352872920 C21 C 0.305480180 0.334606260 0.387209200 C22 C 0.505760210 0.208512740 0.487784910 C23 C 0.353985310 0.275296520 0.450991780 C24 C 0.372509910 0.238168920 0.434169470 C25 C 0.325263460 0.294488510 0.367932290 C26 C 0.268623600 0.331019960 0.200338060 C27 C 0.643887300 0.189475890 0.383986630 C28 C 0.277968130 0.071397520 0.718127780 C29 C 0.276371240 0.351206910 0.294868450 N1 N 0.580075230 0.165381870 0.256892890 N2 N 0.288770790 0.071393980 0.522879770 N3 N 0.287499940 0.294138850 0.185939940 H1 H 0.378489350 0.163507650 0.250415530 H2 H 0.572575130 0.151839320 0.184938980 H3 H 0.327840310 0.107550840 0.346224140 H4 H 0.282026770 0.058093950 0.450237690 H5 H 0.361299520 0.173400280 0.705147520 H6 H 0.478165610 0.156044070 0.208975580 H7 H 0.411711500 0.227932810 0.592815700 H8 H 0.327182680 0.222489810 0.172361440 H9 H 0.515049300 0.223006910 0.564758850 H10 H 0.360628840 0.290952410 0.527328110 H11 H 0.280755510 0.280266360 0.114165290 H12 H 0.260940200 0.380347520 0.303741840 H13 H 0.262783030 0.057674660 0.791838090 H14 H 0.684738080 0.193843000 0.406515290 H15 H 0.248907490 0.027920300 0.607275810 H16 H 0.660755420 0.160822750 0.231189860 H17 H 0.247102780 0.342868600 0.130866890 O1 O 0.613230830 0.219968250 0.546882490 O2 O 0.313358270 0.351937870 0.474157740 O3 O 0.314649030 0.123628520 0.819520460 #END data_TH1_00913 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,+y,1/2-z 4 1/2-x,1/2-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,-y,1/2+z 8 1/2+x,1/2+y,1/2-z _cell_length_a 35.5962 _cell_length_b 6.9261 _cell_length_c 29.7566 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.881472020 0.750029340 0.810094390 C2 C 0.809576760 0.355200110 0.661291070 C3 C 0.988781250 0.460612330 0.809830020 C4 C 0.845099600 0.767867030 0.734828400 C5 C 0.827902940 0.666676310 0.699228360 C6 C 1.055989540 0.667176610 0.809946900 C7 C 0.920926700 0.459742410 0.809858850 C8 C 1.024743710 0.351368020 0.809742390 C9 C 0.827627300 0.463480080 0.698652010 C10 C 0.988431860 0.663819040 0.809973450 C11 C 0.794114890 0.671842570 0.629252350 C12 C 0.844783730 0.362277410 0.734153970 C13 C 0.861701130 0.663767920 0.850997880 C14 C 0.954163840 0.765925820 0.810062460 C15 C 0.881350410 0.374436780 0.809822060 C16 C 0.861582390 0.460797700 0.768926350 C17 C 0.828023590 0.663698500 0.920923650 C18 C 0.861659230 0.664865340 0.769097790 C19 C 0.845179590 0.765842850 0.885443290 C20 C 0.920970490 0.663809660 0.810005500 C21 C 0.809744860 0.351211440 0.958439780 C22 C 0.954399680 0.360326980 0.809774100 C23 C 0.844864750 0.360247840 0.885528480 C24 C 0.861624030 0.459698800 0.850872880 C25 C 0.827749940 0.460492070 0.921206020 C26 C 0.794306530 0.666985770 0.990954980 C27 C 1.058295000 0.471981660 0.809809810 C28 C 0.792863900 0.476710860 0.626658950 C29 C 0.793061180 0.471788720 0.993267950 N1 N 1.022311640 0.762113560 0.810026640 N2 N 0.811004760 0.765877570 0.664239200 N3 N 0.811162060 0.761959480 0.956081780 H1 H 0.881524450 0.907476200 0.810207390 H2 H 1.021995510 0.907512720 0.810129970 H3 H 0.845159180 0.924695400 0.734953340 H4 H 0.811237050 0.911266940 0.664719040 H5 H 0.844097090 0.205928810 0.732718600 H6 H 0.954202400 0.922754690 0.810174880 H7 H 0.881300610 0.217228010 0.809707200 H8 H 0.845238940 0.922671510 0.885547120 H9 H 0.955624420 0.203944220 0.809665200 H10 H 0.844180200 0.203863600 0.886736910 H11 H 0.811391320 0.907359060 0.955811310 H12 H 0.779516810 0.400880780 1.021306590 H13 H 0.779290300 0.406558180 0.598537690 H14 H 1.085368870 0.401105190 0.809746060 H15 H 0.781853050 0.764478960 0.603855650 H16 H 1.080600030 0.759155520 0.809999230 H17 H 0.782069780 0.758937370 1.016503290 O1 O 1.025637680 0.174201640 0.809605160 O2 O 0.809221740 0.174044090 0.959304810 O3 O 0.809051900 0.178059170 0.660170550 #END data_TH1_00914 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 1/2-x,1/2+y,-z 4 -x,-y,+z _cell_length_a 6.9166 _cell_length_b 35.3077 _cell_length_c 14.989 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.432603450 0.367403870 0.612537210 C2 C 0.029861950 0.439195820 0.318315560 C3 C 0.147416500 0.258746910 0.612980620 C4 C 0.446723410 0.404080710 0.463041530 C5 C 0.343631100 0.421241600 0.392672200 C6 C 0.357145780 0.191330380 0.612614240 C7 C 0.143627180 0.327152180 0.612996860 C8 C 0.039573810 0.222312700 0.613169210 C9 C 0.140140450 0.421186220 0.392159120 C10 C 0.350878240 0.259432300 0.612633840 C11 C 0.345327200 0.455293750 0.253719140 C12 C 0.040569940 0.403734070 0.462962520 C13 C 0.346561320 0.387205500 0.693993400 C14 C 0.451647010 0.294146560 0.612471270 C15 C 0.056506260 0.366910660 0.613163340 C16 C 0.140947270 0.386969830 0.531696820 C17 C 0.347064910 0.421176270 0.832787430 C18 C 0.345290230 0.387226940 0.531403240 C19 C 0.449055050 0.404038330 0.762046120 C20 C 0.347967590 0.327442600 0.612654060 C21 C 0.034467340 0.439101830 0.908222870 C22 C 0.045519190 0.293243830 0.613159030 C23 C 0.042918190 0.403690840 0.763475100 C24 C 0.142218230 0.386948660 0.694379180 C25 C 0.143588950 0.421119100 0.833979120 C26 C 0.350930920 0.455192410 0.971780570 C27 C 0.161790600 0.188686130 0.612949980 C28 C 0.149811320 0.456234310 0.249176150 C29 C 0.155491740 0.456128530 0.976977860 N1 N 0.450760450 0.225437980 0.612455880 N2 N 0.441223510 0.438430260 0.322893190 N3 N 0.445745690 0.438345790 0.902266660 H1 H 0.590261860 0.367609140 0.612272400 H2 H 0.596339270 0.225995080 0.612209100 H3 H 0.603763190 0.404277780 0.462802390 H4 H 0.586827000 0.438434540 0.323394240 H5 H -0.116054310 0.404169610 0.460598320 H6 H 0.608686020 0.294364830 0.612207250 H7 H -0.100913690 0.366703120 0.613423690 H8 H 0.606094520 0.404235610 0.761765060 H9 H -0.111018680 0.291752720 0.613429480 H10 H -0.113665220 0.404124930 0.766359440 H11 H 0.591337570 0.438352960 0.901278140 H12 H 0.084719060 0.469674630 1.032851290 H13 H 0.078169770 0.469795610 0.193559480 H14 H 0.091984260 0.161275760 0.613061040 H15 H 0.436822970 0.467800220 0.203006310 H16 H 0.450305330 0.166670430 0.612448220 H17 H 0.443215160 0.467686520 1.022205110 O1 O -0.137789930 0.221120980 0.613447780 O2 O -0.142929350 0.439338990 0.910490190 O3 O -0.147565800 0.439434250 0.316641100 #END data_TH1_00915 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,+y,1/2-z 4 1/2-x,1/2-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,-y,1/2+z 8 1/2+x,1/2+y,1/2-z _cell_length_a 11.7171 _cell_length_b 13.4081 _cell_length_c 32.8762 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.726708100 0.017932910 0.135298380 C2 C 0.885006180 -0.278738360 0.019991040 C3 C 0.687894720 -0.166900650 0.241803810 C4 C 0.874625420 -0.037244840 0.081258080 C5 C 0.910399440 -0.111158680 0.053542820 C6 C 0.783949630 -0.113210870 0.316219090 C7 C 0.655380080 -0.130370480 0.170800910 C8 C 0.671063740 -0.234186210 0.277255440 C9 C 0.848114250 -0.200261390 0.049121700 C10 C 0.750804760 -0.077929490 0.245477240 C11 C 1.044372680 -0.167453100 0.003104760 C12 C 0.749402880 -0.214702390 0.072781770 C13 C 0.603688810 0.036014420 0.121790880 C14 C 0.766210290 -0.014676170 0.211657910 C15 C 0.610081070 -0.146105790 0.127704250 C16 C 0.714362320 -0.142646580 0.099848290 C17 C 0.439414090 0.131142960 0.101733530 C18 C 0.777683650 -0.053500820 0.103990700 C19 C 0.554647090 0.127370130 0.113995670 C20 C 0.718738170 -0.041234160 0.174903380 C21 C 0.253726050 0.046027680 0.084590040 C22 C 0.640427880 -0.192013260 0.203842450 C23 C 0.427812550 -0.049255420 0.105685250 C24 C 0.540268400 -0.053080800 0.117658230 C25 C 0.375305690 0.042978540 0.097500670 C26 C 0.275943760 0.227872920 0.081723930 C27 C 0.724452740 -0.199744030 0.314751580 C28 C 0.988417460 -0.254725540 -0.002615590 C29 C 0.209566630 0.145961560 0.077073230 N1 N 0.797418460 -0.053415410 0.282873740 N2 N 1.007521620 -0.097167290 0.030224780 N3 N 0.387510220 0.221803450 0.093662090 H1 H 0.775600840 0.086695180 0.138483080 H2 H 0.842399220 0.010282240 0.285433120 H3 H 0.923303300 0.031256950 0.084440650 H4 H 1.051961020 -0.033358150 0.033439490 H5 H 0.703356070 -0.284094440 0.068668150 H6 H 0.814904900 0.053823490 0.214815780 H7 H 0.561267810 -0.214767710 0.124526580 H8 H 0.603369720 0.195848970 0.117173430 H9 H 0.592464090 -0.261001080 0.202015860 H10 H 0.376149320 -0.115758350 0.102147000 H11 H 0.433542450 0.284794010 0.096710940 H12 H 0.121569620 0.153215300 0.067590380 H13 H 1.019731480 -0.308852030 -0.024304680 H14 H 0.715322290 -0.245439340 0.341665550 H15 H 1.121305030 -0.148301500 -0.013409820 H16 H 0.824199090 -0.086414440 0.343792960 H17 H 0.244643450 0.302706060 0.076280690 O1 O 0.616520740 -0.312089670 0.274666740 O2 O 0.196385340 -0.030004450 0.080736260 O3 O 0.831883330 -0.356940360 0.015704940 #END data_TH1_00916 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,-y,1/2-z 3 -x,1/2+y,1/2-z 4 1/2-x,1/2-y,+z 5 -x,-y,-z 6 1/2-x,+y,1/2+z 7 +x,1/2-y,1/2+z 8 1/2+x,1/2+y,-z _cell_length_a 16.7969 _cell_length_b 16.1112 _cell_length_c 20.2022 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.670040600 0.375142770 0.829563930 C2 C 0.700942660 0.380526240 0.543678270 C3 C 0.458505100 0.225166860 0.848464580 C4 C 0.757389130 0.353526010 0.725336120 C5 C 0.762559440 0.355561090 0.655693340 C6 C 0.453702310 0.088128270 0.932600900 C7 C 0.531730410 0.340434230 0.802230170 C8 C 0.383574100 0.176278090 0.852525570 C9 C 0.696199990 0.378151640 0.617154880 C10 C 0.525787180 0.203167870 0.886103920 C11 C 0.839974800 0.336694250 0.556690720 C12 C 0.624412550 0.398734660 0.649094460 C13 C 0.640175150 0.462550620 0.845130150 C14 C 0.596528530 0.249981880 0.881870900 C15 C 0.546516860 0.417098460 0.759464750 C16 C 0.619255700 0.396779390 0.717060330 C17 C 0.637574630 0.595271430 0.899183170 C18 C 0.686344060 0.373991060 0.755179900 C19 C 0.672478980 0.516383400 0.890756180 C20 C 0.598868300 0.317675220 0.840299940 C21 C 0.533413520 0.701810250 0.870044060 C22 C 0.462735370 0.294672600 0.806427240 C23 C 0.539075060 0.562411810 0.815350130 C24 C 0.573060640 0.485389770 0.807061220 C25 C 0.570729860 0.618787760 0.861589120 C26 C 0.636064430 0.727797640 0.953948550 C27 C 0.386937990 0.105918110 0.897784740 C28 C 0.778457630 0.357857300 0.516766810 C29 C 0.571778140 0.754260650 0.919415510 N1 N 0.521445960 0.134733500 0.927427790 N2 N 0.833120810 0.335318100 0.624122020 N3 N 0.668591440 0.650878290 0.944654560 H1 H 0.721820330 0.357551380 0.858948930 H2 H 0.569659150 0.119105680 0.954315450 H3 H 0.808950550 0.336004640 0.754624320 H4 H 0.880526100 0.319167660 0.651794820 H5 H 0.574420970 0.415850190 0.618027200 H6 H 0.648119900 0.232482610 0.911131140 H7 H 0.494813820 0.434656710 0.730123680 H8 H 0.724052550 0.498839590 0.920021050 H9 H 0.409920140 0.309982130 0.778112070 H10 H 0.487592230 0.582384880 0.787187020 H11 H 0.716422640 0.633921020 0.971501510 H12 H 0.547414830 0.815481610 0.927905400 H13 H 0.785754330 0.358352400 0.463576890 H14 H 0.334272760 0.067842870 0.902954320 H15 H 0.897988370 0.319685340 0.537606910 H16 H 0.457324070 0.036128490 0.966453380 H17 H 0.665359480 0.765878090 0.990816220 O1 O 0.324282170 0.194444790 0.820096670 O2 O 0.475096840 0.723464740 0.837755020 O3 O 0.643746000 0.400034990 0.509207970 #END data_TH1_00917 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 11.0411 _cell_length_b 25.0232 _cell_length_c 15.95 _cell_angle_alpha 90.0 _cell_angle_beta 43.5467 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.776519940 0.941638930 0.863203270 C2 C 1.359588680 1.034506450 0.754114230 C3 C 0.779996730 0.782603340 0.965833340 C4 C 0.899250950 1.018370560 0.893542810 C5 C 1.044065830 1.039663760 0.864805230 C6 C 0.474950640 0.735909200 1.182230290 C7 C 0.923462170 0.858081960 0.828820670 C8 C 0.790859760 0.727629890 0.995409250 C9 C 1.205954180 1.012441360 0.785099260 C10 C 0.619762330 0.810717840 1.044840300 C11 C 1.167150030 1.109409780 0.888579630 C12 C 1.221513510 0.963558690 0.734306890 C13 C 0.853637750 0.933524800 0.736997380 C14 C 0.610982170 0.862826470 1.015868360 C15 C 1.074306370 0.890532470 0.715636560 C16 C 1.080313230 0.942715060 0.762255040 C17 C 0.868540580 0.939675410 0.579440940 C18 C 0.918477890 0.970459780 0.842422810 C19 C 0.780008040 0.950442740 0.699668190 C20 C 0.761716550 0.885874580 0.908953560 C21 C 1.124308350 0.900480580 0.371640830 C22 C 0.931781650 0.807225400 0.857244400 C23 C 1.101664040 0.895288230 0.539457630 C24 C 1.015437610 0.905759330 0.656768890 C25 C 1.029744810 0.912064210 0.498633200 C26 C 0.880784940 0.946281770 0.422989230 C27 C 0.624721450 0.706707840 1.110303980 C28 C 1.326323390 1.085281890 0.812668280 C29 C 1.036067010 0.919937770 0.340768640 N1 N 0.470611530 0.786383890 1.151639570 N2 N 1.029136460 1.087754940 0.914672760 N3 N 0.798074370 0.956130920 0.539013200 H1 H 0.651686960 0.963061450 0.925067080 H2 H 0.356098680 0.806573870 1.208036830 H3 H 0.774882930 1.039695160 0.955162510 H4 H 0.913175510 1.107163550 0.971687450 H5 H 1.347871350 0.943586250 0.673294460 H6 H 0.486668040 0.884180190 1.077461950 H7 H 1.198946840 0.869140420 0.653874070 H8 H 0.655657180 0.971777110 0.761314620 H9 H 1.053081190 0.784523390 0.798365490 H10 H 1.225927410 0.874122650 0.475043380 H11 H 0.682712950 0.975880900 0.596988410 H12 H 1.098235280 0.912755910 0.249642770 H13 H 1.432952210 1.103427730 0.793834040 H14 H 0.623900090 0.666875250 1.137035980 H15 H 1.139974350 1.147133960 0.932894750 H16 H 0.350307060 0.721040740 1.267882710 H17 H 0.813279930 0.961031750 0.401722850 O1 O 0.929330040 0.702466900 0.927729150 O2 O 1.264958630 0.876446950 0.299820980 O3 O 1.501812630 1.011369050 0.684848720 #END data_TH1_00918 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 21.2988 _cell_length_b 14.3316 _cell_length_c 17.8684 _cell_angle_alpha 90.0 _cell_angle_beta 31.4035 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.339911170 0.751495260 0.041839170 C2 C 0.165478610 0.404909870 0.347090050 C3 C 0.466661260 0.887874130 0.113190840 C4 C 0.336653250 0.570804690 0.044164280 C5 C 0.292300410 0.488057650 0.121894070 C6 C 0.697289910 0.964216240 -0.113133340 C7 C 0.314810100 0.805931580 0.196563320 C8 C 0.504351490 0.933883190 0.145668540 C9 C 0.212846780 0.491702320 0.264054560 C10 C 0.545131840 0.882689840 -0.028384750 C11 C 0.284873410 0.320382660 0.132003570 C12 C 0.178134180 0.579224750 0.327824760 C13 C 0.223502480 0.803794840 0.142321110 C14 C 0.508434750 0.838907740 -0.057938690 C15 C 0.193165460 0.760136930 0.304450290 C16 C 0.221335740 0.660058020 0.252122100 C17 C 0.082352250 0.889706800 0.210907400 C18 C 0.301067790 0.655418350 0.109435840 C19 C 0.194014250 0.843673870 0.104641180 C20 C 0.394491600 0.801207090 0.053907890 C21 C -0.115909580 0.943266910 0.466389210 C22 C 0.350779680 0.848693920 0.225207050 C23 C 0.034779070 0.853470800 0.388602530 C24 C 0.143725460 0.808518320 0.285026970 C25 C 0.002089310 0.894909020 0.353409900 C26 C -0.057674410 0.975679150 0.277236780 C27 C 0.626310170 0.971578340 0.020458310 C28 C 0.208294900 0.318996790 0.268923530 C29 C -0.138892460 0.983185840 0.416122690 N1 N 0.659117970 0.921307790 -0.138398300 N2 N 0.326324060 0.401825360 0.059409520 N3 N 0.049942950 0.930559680 0.176588320 H1 H 0.401430740 0.747872370 -0.068248570 H2 H 0.715117210 0.917519630 -0.239618030 H3 H 0.397935880 0.567227350 -0.065495110 H4 H 0.383188810 0.399382110 -0.042324320 H5 H 0.116874790 0.579659470 0.437398790 H6 H 0.569682420 0.835282300 -0.167577700 H7 H 0.131746540 0.763753730 0.414367640 H8 H 0.255316390 0.840058020 -0.005026430 H9 H 0.292523270 0.853841680 0.332994890 H10 H -0.028982610 0.858696120 0.499237350 H11 H 0.107512390 0.926753850 0.074556360 H12 H -0.223271220 1.019337270 0.493224560 H13 H 0.177103610 0.253403960 0.323474230 H14 H 0.659123240 1.005938790 0.036963350 H15 H 0.317637480 0.257285910 0.072221830 H16 H 0.788116060 0.991784840 -0.207427630 H17 H -0.073161980 1.004877190 0.237913660 O1 O 0.437263880 0.939093490 0.268378100 O2 O -0.187106280 0.948579180 0.591221350 O3 O 0.096160650 0.406624080 0.471125950 #END data_TH1_00919 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,1/2+y,1/2-z 4 1/2-x,-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,1/2-y,1/2+z 8 1/2+x,+y,1/2-z _cell_length_a 33.7355 _cell_length_b 10.4823 _cell_length_c 15.5862 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.397356240 0.873298480 0.554311940 C2 C 0.355901850 0.385131720 0.704692570 C3 C 0.451682850 1.054117590 0.773374190 C4 C 0.399111510 0.626515940 0.547150610 C5 C 0.388493560 0.509727520 0.585706530 C6 C 0.526120580 1.168325350 0.762081610 C7 C 0.398171920 0.939314780 0.705260240 C8 C 0.468608830 1.114709350 0.851474730 C9 C 0.367265310 0.507703850 0.663435640 C10 C 0.472584280 1.054017780 0.695219760 C11 C 0.388954560 0.280329370 0.583444380 C12 C 0.356742950 0.624044620 0.702308190 C13 C 0.357282180 0.940426350 0.547618690 C14 C 0.456245780 0.996293120 0.621557780 C15 C 0.358122280 0.872166030 0.697996480 C16 C 0.367082250 0.738120640 0.664772060 C17 C 0.304269770 1.055489720 0.479914890 C18 C 0.388398490 0.738811940 0.586704640 C19 C 0.341890040 0.997291360 0.475276530 C20 C 0.419471510 0.939889140 0.627171600 C21 C 0.243018000 1.116653460 0.562900460 C22 C 0.414164220 0.995705830 0.777088840 C23 C 0.299233890 0.996691120 0.630070400 C24 C 0.335947960 0.939848900 0.625663980 C25 C 0.282716600 1.055582580 0.557235240 C26 C 0.251536950 1.170748190 0.410836230 C27 C 0.507593460 1.171757700 0.839140970 C28 C 0.368565520 0.271696300 0.658078890 C29 C 0.229286300 1.174198560 0.483132230 N1 N 0.509500980 1.111571960 0.691761920 N2 N 0.398815770 0.395084480 0.547612420 N3 N 0.287941470 1.113530430 0.408344650 H1 H 0.413804560 0.873772790 0.494082020 H2 H 0.524404120 1.111390320 0.635773560 H3 H 0.415496290 0.627031350 0.487158710 H4 H 0.414006890 0.396757850 0.491999110 H5 H 0.340411290 0.619243190 0.762116940 H6 H 0.472618800 0.996742120 0.561550510 H7 H 0.341701640 0.871691710 0.758138890 H8 H 0.358282670 0.997754420 0.415294480 H9 H 0.398830830 0.997404500 0.838197810 H10 H 0.281898330 0.998399220 0.688618270 H11 H 0.303415570 1.113352190 0.353086670 H12 H 0.200592230 1.220219440 0.483057570 H13 H 0.361208180 0.179466860 0.684804390 H14 H 0.521522700 1.217386660 0.893588760 H15 H 0.398605320 0.197136510 0.547905370 H16 H 0.555081800 1.210180800 0.751691800 H17 H 0.241831140 1.212965680 0.350984100 O1 O 0.450854380 1.115764170 0.920214160 O2 O 0.223768240 1.117775630 0.629727120 O3 O 0.337405870 0.381364780 0.772466160 #END data_TH1_00920 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,1/2+y,1/2-z 4 1/2-x,-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,1/2-y,1/2+z 8 1/2+x,+y,1/2-z _cell_length_a 14.4495 _cell_length_b 10.1735 _cell_length_c 34.8357 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.699826410 0.153545280 0.125981610 C2 C 0.654790460 0.519926590 0.252149140 C3 C 0.670150140 0.419807100 0.030395350 C4 C 0.760145290 0.249401040 0.190151590 C5 C 0.746802350 0.339827710 0.220322160 C6 C 0.799413000 0.426522370 -0.028971750 C7 C 0.618821930 0.327332110 0.090602420 C8 C 0.655523290 0.514075280 -0.001658350 C9 C 0.669591970 0.424174660 0.220486660 C10 C 0.747359940 0.335480840 0.030968860 C11 C 0.798541140 0.433679510 0.279938980 C12 C 0.605694440 0.417114940 0.190070490 C13 C 0.608100390 0.078878500 0.126075590 C14 C 0.760531410 0.246461510 0.061506760 C15 C 0.556548760 0.308373260 0.125605720 C16 C 0.618607110 0.328923770 0.160599250 C17 C 0.507689780 -0.109209310 0.126363610 C18 C 0.696435870 0.244769360 0.160783980 C19 C 0.597695580 -0.055667050 0.126319990 C20 C 0.696652330 0.243183040 0.090826970 C21 C 0.334302360 -0.081931370 0.126206370 C22 C 0.606076850 0.414149140 0.060772580 C23 C 0.442427730 0.110507130 0.125916380 C24 C 0.530221000 0.162938780 0.125871440 C25 C 0.429554860 -0.026600160 0.126162830 C26 C 0.408418410 -0.298945850 0.126647370 C27 C 0.726726120 0.510215810 -0.031271140 C28 C 0.725844890 0.517474970 0.281835810 C29 C 0.330432750 -0.225084300 0.126462150 N1 N 0.810298750 0.341276890 0.001034940 N2 N 0.809578610 0.347021600 0.250288870 N3 N 0.494807310 -0.244099480 0.126601960 H1 H 0.759890170 0.088646400 0.126138380 H2 H 0.865493760 0.280847640 0.001503690 H3 H 0.819965320 0.184741950 0.190295980 H4 H 0.864777490 0.286581260 0.250111490 H5 H 0.546993910 0.483381850 0.191038110 H6 H 0.820349290 0.181798900 0.061675100 H7 H 0.496579930 0.373181650 0.125447790 H8 H 0.657538220 -0.120283680 0.126473520 H9 H 0.547374470 0.480348380 0.059482280 H10 H 0.380876120 0.171420060 0.125762940 H11 H 0.550813520 -0.303023760 0.126744910 H12 H 0.263063330 -0.271413150 0.126500490 H13 H 0.719048890 0.584897740 0.305674560 H14 H 0.720054250 0.576505950 -0.055385170 H15 H 0.851991130 0.430422520 0.301719870 H16 H 0.852978070 0.422243690 -0.050688900 H17 H 0.406918760 -0.405393820 0.126839150 O1 O 0.588663400 0.588425890 -0.002676250 O2 O 0.265301470 -0.011554180 0.126021870 O3 O 0.587930530 0.594324670 0.252806720 #END data_TH1_00921 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 29.4172 _cell_length_b 22.3069 _cell_length_c 20.0467 _cell_angle_alpha 90.0 _cell_angle_beta 156.5334 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.252683720 1.150907880 0.823967230 C2 C 0.183057630 1.403865660 0.783240460 C3 C 0.240489450 1.152532240 0.592490170 C4 C 0.317429540 1.248175640 0.970658610 C5 C 0.297683090 1.309641790 0.955738750 C6 C 0.410709640 1.098525360 0.745263810 C7 C 0.163880390 1.177598180 0.597698830 C8 C 0.230771140 1.154803590 0.505491950 C9 C 0.204742170 1.339064040 0.800500640 C10 C 0.333293640 1.123835520 0.748537500 C11 C 0.352662810 1.401673280 1.083337520 C12 C 0.131562110 1.306271250 0.659954430 C13 C 0.137927510 1.123399960 0.688821470 C14 C 0.341632320 1.121945580 0.829896650 C15 C 0.080299050 1.204239590 0.535620130 C16 C 0.150705440 1.246278290 0.674282870 C17 C 0.009619650 1.055540420 0.571122100 C18 C 0.244347500 1.217271100 0.830906710 C19 C 0.121722850 1.075545670 0.709357870 C20 C 0.257517250 1.148631660 0.754368000 C21 C -0.203039080 1.063278830 0.267722020 C22 C 0.155880500 1.179396270 0.518471420 C23 C -0.065128680 1.132769710 0.397339480 C24 C 0.044224360 1.152354150 0.532116420 C25 C -0.084434740 1.083977680 0.414395100 C26 C -0.117326580 0.987100860 0.455825430 C27 C 0.323774830 1.125364810 0.595195660 C28 C 0.264942650 1.432632420 0.937864600 C29 C -0.211418340 1.012435250 0.301840650 N1 N 0.416427930 1.097440110 0.821073870 N2 N 0.369569840 1.342033190 1.093838970 N3 N -0.009641430 1.007531090 0.587526230 H1 H 0.324949810 1.128552260 0.944843030 H2 H 0.482756360 1.076930480 0.932733960 H3 H 0.389403970 1.225890890 1.091037570 H4 H 0.436022310 1.320890870 1.204794330 H5 H 0.060799660 1.330223340 0.542259040 H6 H 0.413599570 1.099682880 0.950299410 H7 H 0.008147740 1.226562810 0.414930420 H8 H 0.193724470 1.053285200 0.829773480 H9 H 0.085531830 1.201126990 0.398295260 H10 H -0.139325710 1.153691320 0.275057230 H11 H 0.057783050 0.987249740 0.699783630 H12 H -0.295484650 0.995237090 0.200143250 H13 H 0.253850560 1.479802670 0.933598960 H14 H 0.321679100 1.125469020 0.538437220 H15 H 0.414326630 1.422273160 1.199442130 H16 H 0.480537270 1.076433610 0.813754740 H17 H -0.121862200 0.949309900 0.483545930 O1 O 0.150536850 1.179619940 0.369411110 O2 O -0.286161300 1.087466480 0.130035830 O3 O 0.102514500 1.430329390 0.648998850 #END data_TH1_00922 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,1/2+z 3 1/2-x,1/2+y,1/2+z 4 1/2+x,1/2-y,+z _cell_length_a 12.4819 _cell_length_b 20.6199 _cell_length_c 10.362 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.556895110 0.006252790 0.475009650 C2 C 0.976673830 0.057744080 0.258082880 C3 C 0.532536430 0.166779120 0.740365750 C4 C 0.677317670 0.021175920 0.273644460 C5 C 0.780585240 0.033843660 0.224586500 C6 C 0.353126670 0.247263410 0.743747560 C7 C 0.625772000 0.074785800 0.649757510 C8 C 0.529548790 0.221201180 0.834456910 C9 C 0.867413290 0.044347750 0.308693990 C10 C 0.447009240 0.155801720 0.654581000 C11 C 0.897329840 0.048339070 0.042220810 C12 C 0.849815610 0.042048270 0.442758820 C13 C 0.577931480 -0.051560400 0.563651370 C14 C 0.450691300 0.104040770 0.565772050 C15 C 0.716035490 0.025508290 0.632524550 C16 C 0.749080730 0.029693740 0.490812520 C17 C 0.551451030 -0.157758010 0.653265020 C18 C 0.662577160 0.019226060 0.405290930 C19 C 0.521652150 -0.108996660 0.564876980 C20 C 0.539339590 0.064294810 0.564143990 C21 C 0.669544530 -0.199060190 0.832668460 C22 C 0.622036870 0.125327500 0.736374460 C23 C 0.693362070 -0.088780220 0.735458990 C24 C 0.664387810 -0.041133230 0.649262720 C25 C 0.637388910 -0.147994100 0.739034410 C26 C 0.523496860 -0.264272040 0.741615210 C27 C 0.432584230 0.260478610 0.828794070 C28 C 0.984180580 0.058854760 0.117735590 C29 C 0.605272250 -0.257992720 0.826620910 N1 N 0.359039770 0.196676940 0.658732390 N2 N 0.798142470 0.036151630 0.092699420 N3 N 0.496508440 -0.216077470 0.657014570 H1 H 0.490183340 -0.001816040 0.408979760 H2 H 0.297932890 0.188732050 0.597264030 H3 H 0.610845020 0.013138020 0.207907710 H4 H 0.735897870 0.028625010 0.032696570 H5 H 0.918304900 0.050345760 0.504926730 H6 H 0.384260220 0.095985160 0.499982740 H7 H 0.782645000 0.033570160 0.698454080 H8 H 0.455201600 -0.117016610 0.499099110 H9 H 0.686546240 0.135070340 0.803677460 H10 H 0.759118020 -0.082766750 0.802739990 H11 H 0.435042910 -0.222959220 0.595557260 H12 H 0.624657050 -0.297009970 0.892354980 H13 H 1.061607480 0.068375870 0.074878140 H14 H 0.425530210 0.300867020 0.894845920 H15 H 0.901351650 0.048965380 -0.062194140 H16 H 0.280516840 0.275892560 0.738122270 H17 H 0.474868010 -0.307678860 0.735706180 O1 O 0.603321680 0.231581590 0.910015820 O2 O 0.744217110 -0.191468980 0.908258260 O3 O 1.053399610 0.067050440 0.329832540 #END data_TH1_00923 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 14.6426 _cell_length_b 11.5019 _cell_length_c 19.4065 _cell_angle_alpha 90.0 _cell_angle_beta 63.6635 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.609604250 0.333129120 0.682445640 C2 C 0.423677040 0.658812930 0.554316200 C3 C 0.696919880 0.569234790 0.815524330 C4 C 0.455993090 0.390991330 0.657413980 C5 C 0.413354750 0.472218320 0.625535370 C6 C 0.645960760 0.526226880 0.969676680 C7 C 0.691787660 0.510445180 0.697807350 C8 C 0.729538580 0.654378090 0.857881470 C9 C 0.467854050 0.572547300 0.588158500 C10 C 0.641529000 0.468921210 0.852020030 C11 C 0.273668540 0.531646900 0.600223160 C12 C 0.565717270 0.590835280 0.582994300 C13 C 0.710888050 0.304813440 0.613553730 C14 C 0.611002820 0.388760090 0.811292080 C15 C 0.711909370 0.517881620 0.613663600 C16 C 0.607451480 0.511654460 0.614076780 C17 C 0.843686210 0.184106770 0.522950580 C18 C 0.551913230 0.411253100 0.651455400 C19 C 0.748350930 0.195253520 0.587716500 C20 C 0.636198840 0.410047580 0.735140080 C21 C 1.000470490 0.272647660 0.416828470 C22 C 0.721521590 0.588585290 0.737648370 C23 C 0.859548350 0.394108470 0.512947290 C24 C 0.766516680 0.405154610 0.576152950 C25 C 0.899852120 0.283320440 0.485179220 C26 C 0.975766560 0.061578800 0.432844220 C27 C 0.699326610 0.624302550 0.938031930 C28 C 0.321973870 0.629799290 0.563562020 C29 C 1.033595750 0.153357250 0.393918000 N1 N 0.617426990 0.450114600 0.928663870 N2 N 0.317053670 0.454468670 0.630544320 N3 N 0.883546980 0.075192580 0.495498100 H1 H 0.566716200 0.255684440 0.711281870 H2 H 0.577789590 0.378279280 0.954662510 H3 H 0.413298130 0.313841080 0.686143960 H4 H 0.278192250 0.382624530 0.657317590 H5 H 0.605691930 0.668915250 0.553870230 H6 H 0.568281780 0.311607600 0.839991480 H7 H 0.754728800 0.595214100 0.584876350 H8 H 0.705614960 0.118130510 0.616455870 H9 H 0.764228340 0.666615790 0.711217350 H10 H 0.904654950 0.468753240 0.482600950 H11 H 0.843228870 0.004321160 0.522614000 H12 H 1.106249480 0.139739840 0.344553930 H13 H 0.285615800 0.689167090 0.540187240 H14 H 0.720775140 0.682814990 0.971997930 H15 H 0.198119940 0.508631660 0.607638760 H16 H 0.622845110 0.502439630 1.029108570 H17 H 0.999106990 -0.027645810 0.416681430 O1 O 0.777854860 0.742366700 0.827089130 O2 O 1.050615430 0.358091210 0.383118890 O3 O 0.469967850 0.746836450 0.521524170 #END data_TH1_00924 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 10.7359 _cell_length_b 23.1486 _cell_length_c 15.7564 _cell_angle_alpha 90.0 _cell_angle_beta 82.6037 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.601647950 0.803691480 0.221930540 C2 C 0.116041090 0.917160530 0.259991420 C3 C 0.771497740 0.883343630 -0.012265580 C4 C 0.429525270 0.861381520 0.316452880 C5 C 0.311082200 0.888521550 0.323225390 C6 C 1.009269140 0.933450280 -0.024932190 C7 C 0.601795830 0.832878010 0.072288180 C8 C 0.824279860 0.910019330 -0.094990850 C9 C 0.241055250 0.888683390 0.253600800 C10 C 0.839465190 0.883204430 0.058390920 C11 C 0.147268210 0.942161880 0.407119300 C12 C 0.290885420 0.861343080 0.176914680 C13 C 0.570582240 0.742847700 0.193525740 C14 C 0.788503790 0.857776670 0.136526740 C15 C 0.474097210 0.803386540 0.092298130 C16 C 0.406471910 0.834834940 0.170187400 C17 C 0.567590350 0.639128080 0.195808340 C18 C 0.475827150 0.834982200 0.240592680 C19 C 0.603785910 0.691947640 0.229890650 C20 C 0.671039660 0.833028600 0.142748760 C21 C 0.459867950 0.582891380 0.089201230 C22 C 0.651686420 0.857713810 -0.003924550 C23 C 0.466028160 0.691055130 0.089916750 C24 C 0.501279720 0.742647960 0.123093840 C25 C 0.498561190 0.638325040 0.125688780 C26 C 0.565756600 0.535264970 0.199241570 C27 C 0.948901170 0.935047310 -0.095267180 C28 C 0.075190870 0.943879850 0.342653190 C29 C 0.499363720 0.531465750 0.131952030 N1 N 0.957347520 0.908461620 0.049990340 N2 N 0.261815450 0.915473960 0.398604120 N3 N 0.599483020 0.587168000 0.230873220 H1 H 0.655118980 0.803821700 0.276270740 H2 H 1.005815480 0.908312080 0.100629040 H3 H 0.482819010 0.861502760 0.370563380 H4 H 0.312086440 0.915308320 0.448339060 H5 H 0.234667610 0.862231130 0.124500650 H6 H 0.841730650 0.857896360 0.190670830 H7 H 0.420711030 0.803260700 0.038038060 H8 H 0.657054680 0.692092460 0.284013560 H9 H 0.601769020 0.858529700 -0.059496440 H10 H 0.412870890 0.688969540 0.035982350 H11 H 0.648879300 0.587844460 0.281042750 H12 H 0.474109140 0.489748160 0.108396320 H13 H -0.015038750 0.965339670 0.351373420 H14 H 0.992481430 0.955143010 -0.153614690 H15 H 0.118489680 0.961756480 0.468965740 H16 H 1.101869530 0.951810410 -0.023923390 H17 H 0.595916250 0.497547590 0.231811010 O1 O 0.766479840 0.910592420 -0.157323170 O2 O 0.399691770 0.581283380 0.028070360 O3 O 0.053565810 0.917785660 0.200002460 #END data_TH1_00925 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,+z 3 1/4-x,1/4+y,1/4+z 4 1/4+x,1/4-y,1/4+z 5 +x,1/2+y,1/2+z 6 -x,1/2-y,1/2+z 7 1/4-x,3/4+y,3/4+z 8 1/4+x,3/4-y,3/4+z 9 1/2+x,+y,1/2+z 10 1/2-x,-y,1/2+z 11 3/4-x,1/4+y,3/4+z 12 3/4+x,1/4-y,3/4+z 13 1/2+x,1/2+y,+z 14 1/2-x,1/2-y,+z 15 3/4-x,3/4+y,1/4+z 16 3/4+x,3/4-y,1/4+z _cell_length_a 52.1104 _cell_length_b 34.7593 _cell_length_c 6.9145 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.917068570 0.704990030 0.695613720 C2 C 0.967873800 0.830995440 0.301091350 C3 C 0.953789670 0.608873930 0.414223270 C4 C 0.942288360 0.769090840 0.713935580 C5 C 0.954459080 0.799222200 0.612808400 C6 C 0.975800020 0.549198720 0.626389650 C7 C 0.931040660 0.669404770 0.408005510 C8 C 0.966122290 0.576641950 0.307650310 C9 C 0.955097620 0.799374180 0.409308080 C10 C 0.953157060 0.609461500 0.617703960 C11 C 0.977940660 0.858773910 0.618409720 C12 C 0.943404610 0.768985200 0.307736460 C13 C 0.890282000 0.705305740 0.605858580 C14 C 0.941407140 0.640169210 0.717261990 C15 C 0.917984290 0.704591760 0.319454630 C16 C 0.931518150 0.739552220 0.406194370 C17 C 0.844208030 0.705980880 0.600049400 C18 C 0.931012550 0.739749150 0.610569620 C19 C 0.867385580 0.705746520 0.705266140 C20 C 0.930536320 0.669641580 0.612378860 C21 C 0.820101220 0.706013980 0.283993000 C22 C 0.942516200 0.639409110 0.311080070 C23 C 0.868124250 0.705320830 0.299028160 C24 C 0.890764410 0.705089540 0.401479780 C25 C 0.844420030 0.705770360 0.396501130 C26 C 0.798060970 0.706652500 0.597594220 C27 C 0.977067410 0.546876390 0.431086690 C28 C 0.979238280 0.860656820 0.422998350 C29 C 0.796919600 0.706469230 0.401901270 N1 N 0.964268120 0.579371920 0.718813920 N2 N 0.965987860 0.829162060 0.712373250 N3 N 0.820851440 0.706419310 0.695578980 H1 H 0.916685780 0.705156180 0.853298200 H2 H 0.963792960 0.579851060 0.864403860 H3 H 0.941903360 0.769244570 0.871000720 H4 H 0.965509180 0.828993670 0.857979980 H5 H 0.944230400 0.769942250 0.151160300 H6 H 0.941021330 0.640346960 0.874326510 H7 H 0.918368380 0.704424440 0.162008880 H8 H 0.867011010 0.705909320 0.862332460 H9 H 0.943322590 0.638103410 0.154561690 H10 H 0.867635490 0.705165360 0.142299740 H11 H 0.820745000 0.706568870 0.841228810 H12 H 0.778586370 0.706658820 0.328581260 H13 H 0.988834320 0.884465130 0.352911470 H14 H 0.986325900 0.522628820 0.362238420 H15 H 0.986264890 0.880536490 0.711341580 H16 H 0.983819380 0.527369730 0.720444290 H17 H 0.781048910 0.706990810 0.687593390 O1 O 0.966877370 0.575608910 0.130292020 O2 O 0.819882820 0.705824350 0.106477880 O3 O 0.968642610 0.831641480 0.123690190 #END data_TH1_00926 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,-y,1/2-z 3 -x,1/2+y,1/2-z 4 1/2-x,1/2-y,+z 5 -x,-y,-z 6 1/2-x,+y,1/2+z 7 +x,1/2-y,1/2+z 8 1/2+x,1/2+y,-z _cell_length_a 24.304 _cell_length_b 19.2969 _cell_length_c 15.7262 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.383921590 0.809116630 0.542937100 C2 C 0.287143070 0.936184330 0.841794270 C3 C 0.429566430 0.610658230 0.647662340 C4 C 0.302214660 0.873812330 0.612757680 C5 C 0.280074690 0.904192720 0.686773620 C6 C 0.400053270 0.487103730 0.567954390 C7 C 0.428246000 0.735797440 0.650334520 C8 C 0.446709130 0.544125930 0.687339180 C9 C 0.310064450 0.904299100 0.763337910 C10 C 0.399111490 0.611690670 0.571548640 C11 C 0.205830190 0.964268210 0.755955240 C12 C 0.362575530 0.873607820 0.765099860 C13 C 0.438990840 0.846729770 0.535007150 C14 C 0.383081890 0.675084570 0.534479950 C15 C 0.440188020 0.808623370 0.683654220 C16 C 0.384248670 0.843929800 0.692923520 C17 C 0.510942830 0.911084860 0.466332020 C18 C 0.353702530 0.844178710 0.616445000 C19 C 0.459061500 0.878498350 0.462995020 C20 C 0.397673440 0.736106490 0.573882060 C21 C 0.596586320 0.945410430 0.546324770 C22 C 0.443857440 0.673874980 0.686420450 C23 C 0.520212720 0.878316320 0.614580050 C24 C 0.469585480 0.846482870 0.611439830 C25 C 0.541826670 0.911215150 0.542041890 C26 C 0.582498240 0.975522570 0.396297660 C27 C 0.429351170 0.482479150 0.640997530 C28 C 0.232487990 0.966123810 0.831553960 C29 C 0.614265410 0.977525210 0.467017420 N1 N 0.385106440 0.549395490 0.533555240 N2 N 0.228403570 0.934420440 0.685238510 N3 N 0.532321080 0.943496140 0.395045640 H1 H 0.360333740 0.809320670 0.483950170 H2 H 0.363314510 0.550256220 0.479095720 H3 H 0.278732530 0.874002410 0.553989820 H4 H 0.207016390 0.934281800 0.630387190 H5 H 0.384609750 0.874533010 0.825019850 H6 H 0.359586210 0.675313040 0.475725160 H7 H 0.463738130 0.808414850 0.742553880 H8 H 0.435557370 0.878688180 0.404248160 H9 H 0.467317210 0.671317630 0.744960680 H10 H 0.545000170 0.879322480 0.671871220 H11 H 0.510152480 0.943339060 0.340940450 H12 H 0.653787890 1.003271000 0.465985010 H13 H 0.213526780 0.990121210 0.886363470 H14 H 0.440547690 0.432412690 0.666615290 H15 H 0.165218580 0.986241120 0.747126330 H16 H 0.386795880 0.441891370 0.532647890 H17 H 0.594939570 0.999084120 0.336812110 O1 O 0.473261580 0.542138480 0.753690660 O2 O 0.624149660 0.946068620 0.611724610 O3 O 0.312638730 0.936782020 0.909168570 #END data_TH1_00927 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,+z 3 1/4-x,1/4+y,1/4+z 4 1/4+x,1/4-y,1/4+z 5 +x,1/2+y,1/2+z 6 -x,1/2-y,1/2+z 7 1/4-x,3/4+y,3/4+z 8 1/4+x,3/4-y,3/4+z 9 1/2+x,+y,1/2+z 10 1/2-x,-y,1/2+z 11 3/4-x,1/4+y,3/4+z 12 3/4+x,1/4-y,3/4+z 13 1/2+x,1/2+y,+z 14 1/2-x,1/2-y,+z 15 3/4-x,3/4+y,1/4+z 16 3/4+x,3/4-y,1/4+z _cell_length_a 35.5932 _cell_length_b 29.6046 _cell_length_c 10.9166 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.392000720 0.292277530 0.583071360 C2 C 0.242545860 0.340801510 0.748775380 C3 C 0.370607880 0.157040670 0.453514650 C4 C 0.336471650 0.348810530 0.581773970 C5 C 0.300095060 0.359426750 0.624042830 C6 C 0.393191010 0.129274180 0.220898510 C7 C 0.367072390 0.215562950 0.607249090 C8 C 0.362309060 0.109917280 0.414891810 C9 C 0.280914170 0.329963730 0.703592840 C10 C 0.389439580 0.187174780 0.374933060 C11 C 0.247417030 0.410283600 0.627241300 C12 C 0.298547460 0.289656260 0.740514050 C13 C 0.413089740 0.284477160 0.703100880 C14 C 0.397167850 0.231783610 0.412520500 C15 C 0.357148960 0.237245370 0.730042970 C16 C 0.334049120 0.279238580 0.699348190 C17 C 0.462744490 0.292707130 0.850342460 C18 C 0.353002630 0.309122430 0.619494830 C19 C 0.446971880 0.303484250 0.735521860 C20 C 0.386005980 0.245482710 0.527445370 C21 C 0.460553180 0.251368920 1.052080020 C22 C 0.359554780 0.172035810 0.570409750 C23 C 0.409605480 0.244101550 0.895034040 C24 C 0.394170190 0.254579450 0.783002650 C25 C 0.444193810 0.262984580 0.930765080 C26 C 0.512784410 0.301433260 0.996467180 C27 C 0.375203210 0.098625060 0.291930330 C28 C 0.227447760 0.383451500 0.703789220 C29 C 0.496415000 0.273122060 1.078016440 N1 N 0.400281330 0.172321550 0.259948370 N2 N 0.282667210 0.399063650 0.587842520 N3 N 0.496781170 0.311234670 0.885748970 H1 H 0.406609640 0.315345860 0.521456970 H2 H 0.413752970 0.193940180 0.203871600 H3 H 0.351032680 0.371778190 0.520397600 H4 H 0.296442740 0.420094330 0.530912820 H5 H 0.283035570 0.267692390 0.801787590 H6 H 0.411718640 0.254773260 0.351178740 H7 H 0.342560760 0.214210330 0.791556350 H8 H 0.461517420 0.326458460 0.674124430 H9 H 0.345112450 0.148018590 0.628725230 H10 H 0.396033260 0.221341420 0.959004850 H11 H 0.510006090 0.332493470 0.828059290 H12 H 0.509785230 0.266036480 1.164884610 H13 H 0.199615750 0.393266310 0.733327710 H14 H 0.370005670 0.064819260 0.258407990 H15 H 0.236670400 0.442083940 0.592883890 H16 H 0.402974670 0.121505810 0.129334710 H17 H 0.539414050 0.317903790 1.014119020 O1 O 0.345911840 0.083138900 0.482058970 O2 O 0.444819810 0.225516260 1.123469500 O3 O 0.225355700 0.315546950 0.818139660 #END data_TH1_00928 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,1/2+y,1/2-z 4 1/2-x,-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,1/2-y,1/2+z 8 1/2+x,+y,1/2-z _cell_length_a 20.9568 _cell_length_b 18.303 _cell_length_c 13.5463 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.733712290 0.527664940 0.350032410 C2 C 0.477763000 0.516377330 0.187961970 C3 C 0.817979860 0.686726170 0.154515390 C4 C 0.611534910 0.533905910 0.377527920 C5 C 0.550078730 0.530841390 0.335365130 C6 C 0.884094530 0.807430110 0.227210600 C7 C 0.758366310 0.576155290 0.185622760 C8 C 0.845810960 0.739357700 0.082826620 C9 C 0.542331720 0.519713370 0.233257440 C10 C 0.824655700 0.697207870 0.256928200 C11 C 0.436130410 0.536061460 0.355169760 C12 C 0.596851710 0.511667540 0.173596870 C13 C 0.762805030 0.455677820 0.314942300 C14 C 0.798075860 0.646942030 0.324237600 C15 C 0.720690210 0.507047830 0.161096910 C16 C 0.656870030 0.514646280 0.214618640 C17 C 0.817586130 0.340916140 0.329068340 C18 C 0.663983010 0.525845420 0.317265910 C19 C 0.793271750 0.404871590 0.373250390 C20 C 0.765420340 0.587321840 0.288285710 C21 C 0.836321520 0.261822050 0.179520450 C22 C 0.784342930 0.625270790 0.120037150 C23 C 0.779505860 0.381983730 0.169299890 C24 C 0.755747810 0.444438350 0.212293420 C25 C 0.810876650 0.329054990 0.226936230 C26 C 0.872572320 0.226184230 0.344899600 C27 C 0.879413500 0.800568900 0.127919790 C28 C 0.425362850 0.525516860 0.257616710 C29 C 0.867727680 0.211441210 0.247206100 N1 N 0.857781730 0.757738960 0.290638010 N2 N 0.496337310 0.538758310 0.393887570 N3 N 0.848486280 0.288735860 0.385600080 H1 H 0.739170960 0.536310940 0.429232730 H2 H 0.862501170 0.765130570 0.363947490 H3 H 0.616993570 0.542519290 0.456413450 H4 H 0.501992610 0.546719870 0.466929100 H5 H 0.589277000 0.503182230 0.095272310 H6 H 0.803500950 0.655531920 0.403133430 H7 H 0.715239570 0.498420820 0.082015220 H8 H 0.798704720 0.413502700 0.452136630 H9 H 0.780047030 0.618759640 0.040778430 H10 H 0.775121820 0.371234560 0.090899880 H11 H 0.853233890 0.297335910 0.458664220 H12 H 0.887282790 0.161461080 0.217222320 H13 H 0.377154160 0.523650870 0.229227880 H14 H 0.900749380 0.840814960 0.079669480 H15 H 0.397817040 0.542948280 0.408028130 H16 H 0.908863580 0.852520040 0.262051720 H17 H 0.895729160 0.189422360 0.396311950 O1 O 0.840493760 0.731189350 -0.006736020 O2 O 0.830968530 0.250487220 0.090594680 O3 O 0.470013540 0.506742420 0.099092770 #END data_TH1_00929 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,-y,1/2-z 3 -x,1/2+y,1/2-z 4 1/2-x,1/2-y,+z 5 -x,-y,-z 6 1/2-x,+y,1/2+z 7 +x,1/2-y,1/2+z 8 1/2+x,1/2+y,-z _cell_length_a 28.7609 _cell_length_b 6.9159 _cell_length_c 36.8309 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.974631900 0.772895590 0.130084750 C2 C 1.144581820 0.374913060 0.090119670 C3 C 0.944917500 0.487921210 0.231655170 C4 C 1.060646300 0.789451580 0.109503050 C5 C 1.101302920 0.687496930 0.099956360 C6 C 0.926112140 0.697825690 0.294575560 C7 C 0.963803670 0.483977670 0.167759110 C8 C 0.934955530 0.380148090 0.265714510 C9 C 1.101913760 0.483997910 0.100138200 C10 C 0.944917280 0.691404380 0.230963570 C11 C 1.181261450 0.691456370 0.080866490 C12 C 1.061320450 0.383266050 0.110000030 C13 C 0.938891120 0.685430220 0.104167910 C14 C 0.954403860 0.792106390 0.198511310 C15 C 0.974853490 0.396757350 0.130641800 C16 C 1.021608490 0.482532140 0.119326980 C17 C 0.877791380 0.683520560 0.059732490 C18 C 1.021461420 0.686896640 0.119030190 C19 C 0.908798050 0.786748910 0.082173970 C20 C 0.963690800 0.688340410 0.167435710 C21 C 0.844996950 0.369586260 0.036211710 C22 C 0.954535040 0.385934860 0.199457520 C23 C 0.908706180 0.380554610 0.082533700 C24 C 0.938991450 0.481064010 0.104455990 C25 C 0.877536060 0.480007540 0.059759950 C26 C 0.816597040 0.684970150 0.015235090 C27 C 0.925562540 0.502454380 0.297094600 C28 C 1.184179340 0.495998440 0.080483610 C29 C 0.814567510 0.489424910 0.013964820 N1 N 0.935441910 0.791374310 0.262692520 N2 N 1.141306860 0.786233870 0.090247700 N3 N 0.847073780 0.781001200 0.037295030 H1 H 0.974539780 0.930571260 0.129852830 H2 H 0.935459500 0.936968280 0.262135250 H3 H 1.060540000 0.946508160 0.109276700 H4 H 1.140792010 0.931841160 0.090138360 H5 H 1.062922630 0.226667460 0.109873590 H6 H 0.954316040 0.949162560 0.198267430 H7 H 0.974946810 0.239320240 0.130876150 H8 H 0.908713100 0.943805860 0.081951240 H9 H 0.954267250 0.229382620 0.200889560 H10 H 0.907642710 0.223908480 0.081928210 H11 H 0.847316140 0.926621960 0.037319330 H12 H 0.790062800 0.417675070 -0.003773480 H13 H 1.216294260 0.425256870 0.072936090 H14 H 0.918063190 0.432701850 0.322716490 H15 H 1.210301890 0.783785650 0.073788740 H16 H 0.919220130 0.791051250 0.317587100 H17 H 0.794275810 0.776385050 -0.001088470 O1 O 0.934803690 0.202767410 0.266874650 O2 O 0.844229830 0.192135950 0.035855130 O3 O 1.145816700 0.197498060 0.090122720 #END data_TH1_00930 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,-z 3 -x,-y,-z 4 +x,1/2-y,+z _cell_length_a 14.9856 _cell_length_b 36.2416 _cell_length_c 6.9223 _cell_angle_alpha 90.0 _cell_angle_beta 76.8297 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.620657800 0.886050450 0.500835040 C2 C 0.315037030 0.815951730 0.261455250 C3 C 0.618448070 0.991846540 0.216387620 C4 C 0.467293110 0.850285740 0.596797240 C5 C 0.394137930 0.833528140 0.532812300 C6 C 0.619816630 1.057570380 0.424869410 C7 C 0.618531320 0.925203290 0.212946500 C8 C 0.617640730 1.027318870 0.108836090 C9 C 0.391822400 0.833538560 0.330684440 C10 C 0.619881120 0.991222150 0.418959950 C11 C 0.251488190 0.800320400 0.610639620 C12 C 0.463641750 0.850536770 0.192845960 C13 C 0.703591630 0.866760380 0.370812040 C14 C 0.620650480 0.957423930 0.519452510 C15 C 0.617994660 0.886450850 0.126393880 C16 C 0.535094360 0.866907000 0.255026270 C17 C 0.846196710 0.833698610 0.295594680 C18 C 0.536589170 0.866700030 0.458443920 C19 C 0.774411850 0.850399610 0.435635630 C20 C 0.619975620 0.924963860 0.416388720 C21 C 0.920952850 0.816186490 -0.056495890 C22 C 0.617786090 0.958216910 0.115104790 C23 C 0.772309480 0.850651830 0.030876370 C24 C 0.702191510 0.866967090 0.167343820 C25 C 0.845632200 0.833711180 0.092549360 C26 C 0.989035870 0.800593400 0.223613240 C27 C 0.618440620 1.060104890 0.230356930 C28 C 0.245105210 0.799361260 0.418652390 C29 C 0.992657510 0.799640960 0.026376750 N1 N 0.620526570 1.024361680 0.518240630 N2 N 0.323352910 0.816786440 0.668121810 N3 N 0.918449030 0.817009360 0.355847320 H1 H 0.621771790 0.885884040 0.657800500 H2 H 0.621553420 1.023849950 0.663182660 H3 H 0.468428000 0.850127200 0.753133290 H4 H 0.325147230 0.816813460 0.812676790 H5 H 0.459837630 0.850078480 0.038349720 H6 H 0.621759860 0.957244730 0.675801500 H7 H 0.616878180 0.886619520 -0.030331980 H8 H 0.775503690 0.850240840 0.591994290 H9 H 0.616685870 0.959636270 -0.040755540 H10 H 0.773896320 0.850196220 -0.126448900 H11 H 0.918713370 0.817033200 0.501205190 H12 H 1.049441120 0.786442320 -0.074501460 H13 H 0.187373200 0.786120750 0.377867160 H14 H 0.617901140 1.086794020 0.160726200 H15 H 0.200225030 0.788143510 0.729437460 H16 H 0.620428890 1.081614680 0.517502670 H17 H 1.041654700 0.788453110 0.287898470 O1 O 0.616366250 1.028442110 -0.067742280 O2 O 0.921722750 0.815918130 -0.234187340 O3 O 0.311758180 0.815681200 0.085888100 #END data_TH1_00931 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 19.5518 _cell_length_b 10.4543 _cell_length_c 22.1356 _cell_angle_alpha 90.0 _cell_angle_beta 144.4849 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.547760980 0.032351920 0.265826480 C2 C 0.816421490 -0.321808870 0.606160980 C3 C 0.404364670 -0.230247390 0.031643790 C4 C 0.599425990 -0.057371040 0.408759010 C5 C 0.666298550 -0.144872430 0.491076310 C6 C 0.164476720 -0.234782300 -0.167332990 C7 C 0.566191240 -0.140034070 0.204526710 C8 C 0.361053310 -0.323285530 -0.045192110 C9 C 0.745426360 -0.229127270 0.519483640 C10 C 0.326559270 -0.145991790 0.005129820 C11 C 0.718687170 -0.233018990 0.625425860 C12 C 0.756988340 -0.224939760 0.464531440 C13 C 0.643424440 0.102386470 0.299116470 C14 C 0.368602680 -0.058144620 0.078608990 C15 C 0.693394410 -0.122370330 0.316792160 C16 C 0.691789270 -0.139605740 0.384166060 C17 C 0.749596740 0.282526730 0.335913010 C18 C 0.612646560 -0.055510710 0.356431420 C19 C 0.656022100 0.232996700 0.303349700 C20 C 0.487118100 -0.055943060 0.176893630 C21 C 0.928053800 0.251047020 0.398171660 C22 C 0.524999220 -0.225706390 0.132707430 C23 C 0.813866510 0.066893570 0.358588230 C24 C 0.722585630 0.018381020 0.326819460 C25 C 0.829043080 0.199925910 0.363715300 C26 C 0.854602510 0.464303350 0.372285270 C27 C 0.234526960 -0.318342360 -0.146880910 C28 C 0.796263190 -0.316559690 0.656645860 C29 C 0.934014720 0.390217770 0.400063670 N1 N 0.207888800 -0.150686860 -0.094386630 N2 N 0.655087730 -0.149235120 0.545280710 N3 N 0.764745410 0.413401530 0.341025320 H1 H 0.486708140 0.097206630 0.244458980 H2 H 0.152374870 -0.090310430 -0.113190090 H3 H 0.538600080 0.007243100 0.387448040 H4 H 0.598412410 -0.088866090 0.524818350 H5 H 0.818633450 -0.291054760 0.488292420 H6 H 0.307821980 0.006473550 0.057360260 H7 H 0.754348090 -0.187134330 0.338122280 H8 H 0.595188780 0.297570420 0.282054060 H9 H 0.582602100 -0.291819590 0.150676830 H10 H 0.876503490 0.005874530 0.380497180 H11 H 0.707794430 0.472327620 0.321094820 H12 H 1.004131440 0.433374190 0.424444860 H13 H 0.845275250 -0.381673540 0.720329520 H14 H 0.197519740 -0.383709230 -0.206254610 H15 H 0.702551790 -0.227711450 0.661988530 H16 H 0.070310470 -0.229709750 -0.242396760 H17 H 0.857615290 0.567829460 0.373198570 O1 O 0.427481120 -0.397553750 -0.023568060 O2 O 0.998227010 0.180607220 0.422702470 O3 O 0.885850340 -0.396075790 0.632083200 #END data_TH1_00932 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 +x,-y,1/2+z 3 1/2+x,1/2+y,+z 4 1/2+x,1/2-y,1/2+z _cell_length_a 17.1436 _cell_length_b 25.6005 _cell_length_c 18.4945 _cell_angle_alpha 90.0 _cell_angle_beta 22.0299 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.209349680 0.567964920 0.971141390 C2 C 0.351346940 0.666732030 0.571272820 C3 C 0.692986480 0.641936240 0.680639510 C4 C 0.063717710 0.618537560 0.986071150 C5 C 0.104423870 0.642150210 0.883685880 C6 C 0.608479250 0.689086400 0.885896960 C7 C 0.570844940 0.594777080 0.680752830 C8 C 0.867314470 0.666690270 0.571051890 C9 C 0.306550210 0.641959620 0.680802960 C10 C 0.489360600 0.642128650 0.883522340 C11 C -0.019509490 0.689155290 0.886167050 C12 C 0.467987770 0.617840600 0.581125060 C13 C 0.293334850 0.512802350 0.887157980 C14 C 0.325240270 0.618529720 0.985959780 C15 C 0.584319620 0.567083580 0.596158200 C16 C 0.428548940 0.594777270 0.680812650 C17 C 0.289803070 0.419004910 0.890737830 C18 C 0.224858400 0.595239970 0.884550100 C19 C 0.189657740 0.466936180 0.990861010 C20 C 0.367074510 0.595241780 0.884489250 C21 C 0.599828400 0.367644240 0.580727420 C22 C 0.730837150 0.617827200 0.581013960 C23 C 0.594559330 0.465475090 0.585943880 C24 C 0.497064540 0.512292710 0.683421140 C25 C 0.492648850 0.417951030 0.687883550 C26 C 0.282931270 0.325083310 0.897674180 C27 C 0.807649160 0.690269020 0.690984680 C28 C 0.171130060 0.690341220 0.691258210 C29 C 0.477678320 0.321332820 0.702921920 N1 N 0.452587720 0.665886220 0.981167460 N2 N -0.054123560 0.665926560 0.981385130 N3 N 0.189907340 0.372174110 0.990670380 H1 H 0.052165510 0.568336570 1.128332710 H2 H 0.306769290 0.665977260 1.126335870 H3 H -0.092825500 0.618900370 1.142645470 H4 H -0.198628350 0.666019380 1.126552860 H5 H 0.621837560 0.618363090 0.424979530 H6 H 0.168648150 0.618890530 1.142534320 H7 H 0.741269030 0.566716320 0.439204450 H8 H 0.033096500 0.467320090 1.147434660 H9 H 0.889276910 0.618341530 0.424866710 H10 H 0.750621140 0.463336930 0.429882300 H11 H 0.044770210 0.373020310 1.135814400 H12 H 0.547035240 0.283491950 0.633594840 H13 H 0.193528200 0.709028500 0.620145610 H14 H 0.927530250 0.708934950 0.619831100 H15 H -0.155205650 0.706474580 0.977679110 H16 H 0.561211070 0.706388950 0.977370800 H17 H 0.189830510 0.291122540 0.990806310 O1 O 1.045904960 0.666944100 0.394158810 O2 O 0.776673970 0.365904700 0.403899180 O3 O 0.526531270 0.666990570 0.394381170 #END data_TH1_00933 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 +z,+x,+y 3 +y,+z,+x 4 -x,-y,-z 5 -z,-x,-y 6 -y,-z,-x _cell_length_a 22.0886 _cell_length_b 22.0886 _cell_length_c 22.0886 _cell_angle_alpha 117.3748 _cell_angle_beta 117.3748 _cell_angle_gamma 117.3748 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.290481920 0.144464780 0.837087820 C2 C -0.017623800 0.117642880 0.615238380 C3 C 0.573868810 0.482880220 1.238088680 C4 C 0.064942620 0.009930820 0.661732140 C5 C -0.006606640 0.007262400 0.610620350 C6 C 0.627708580 0.479441000 1.376943950 C7 C 0.453289690 0.371007700 1.037761650 C8 C 0.672766630 0.603106140 1.376031550 C9 C 0.056802800 0.119289980 0.668283340 C10 C 0.508450620 0.369441350 1.178214470 C11 C -0.212587030 -0.111421410 0.450984910 C12 C 0.192908820 0.234338550 0.777919200 C13 C 0.367121700 0.194666920 0.837713600 C14 C 0.414861420 0.255991400 1.047353100 C15 C 0.410013810 0.352859840 0.945480250 C16 C 0.262899630 0.237124620 0.827940260 C17 C 0.451142020 0.198737320 0.796374900 C18 C 0.198022900 0.123936950 0.769099650 C19 C 0.375923760 0.140011980 0.787924130 C20 C 0.388303150 0.257744330 0.978802850 C21 C 0.595928940 0.374294890 0.864232100 C22 C 0.544608810 0.481648180 1.165495240 C23 C 0.505457980 0.365074130 0.904748130 C24 C 0.432094080 0.307894680 0.896592480 C25 C 0.516326790 0.311508320 0.854761470 C26 C 0.534234070 0.200966220 0.754033240 C27 C 0.694059230 0.591670400 1.440281670 C28 C -0.157653010 -0.007218320 0.501745500 C29 C 0.599303750 0.309411530 0.808913460 N1 N 0.537448500 0.370946880 1.249899790 N2 N -0.140555270 -0.105807060 0.502755490 N3 N 0.462027730 0.146249430 0.747280160 H1 H 0.240374840 0.057107860 0.791653520 H2 H 0.490523840 0.289669780 1.206863450 H3 H 0.015071000 -0.077060180 0.616508360 H4 H -0.185724050 -0.185848340 0.461656790 H5 H 0.238810510 0.318903400 0.820059190 H6 H 0.364926400 0.168954600 1.002056590 H7 H 0.460045450 0.440087140 0.990851690 H8 H 0.326008160 0.053002380 0.742682010 H9 H 0.596659430 0.570532260 1.214400040 H10 H 0.556819710 0.451923580 0.949105280 H11 H 0.415304960 0.065555650 0.705544920 H12 H 0.655626120 0.350385970 0.812783890 H13 H -0.217285520 -0.014746620 0.458564260 H14 H 0.764876780 0.675862960 1.540833960 H15 H -0.316415230 -0.204957520 0.366716140 H16 H 0.642209770 0.469105440 1.423057530 H17 H 0.535590830 0.151426490 0.712442770 O1 O 0.730826870 0.702973870 1.429965300 O2 O 0.653528360 0.472673390 0.914810930 O3 O 0.035874800 0.214305540 0.664151650 #END data_TH1_00934 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 +x,-y,1/2+z 3 1/2+x,1/2+y,+z 4 1/2+x,1/2-y,1/2+z _cell_length_a 12.0401 _cell_length_b 23.8543 _cell_length_c 22.5516 _cell_angle_alpha 90.0 _cell_angle_beta 152.5493 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.290953520 1.097230580 0.394996920 C2 C 1.223099580 1.176851970 0.916686170 C3 C -0.021909030 1.050536950 0.414765170 C4 C 0.616830450 1.174939470 0.549739170 C5 C 0.844327840 1.192830100 0.677921750 C6 C -0.478125210 1.087747300 0.232121700 C7 C 0.299330470 1.048559600 0.494736920 C8 C -0.118557800 1.032779190 0.427535370 C9 C 0.982938670 1.158435120 0.781113860 C10 C -0.156618400 1.085352040 0.312997000 C11 C 1.154812690 1.263113260 0.827483500 C12 C 0.891347780 1.105813470 0.754675430 C13 C 0.351993860 1.040775460 0.395685940 C14 C -0.063203110 1.101925080 0.301818130 C15 C 0.543583620 1.032867810 0.584009440 C16 C 0.669343760 1.088284150 0.629630320 C17 C 0.357089590 0.969631450 0.322773420 C18 C 0.531981660 1.123230540 0.526885300 C19 C 0.285821690 1.023302990 0.308462130 C20 C 0.162179440 1.083529950 0.392070710 C21 C 0.569999150 0.877688850 0.440655240 C22 C 0.207861770 1.032424330 0.505491150 C23 C 0.558663350 0.953413050 0.512178350 C24 C 0.489255860 1.005782150 0.498357330 C25 C 0.493805110 0.934372180 0.424587450 C26 C 0.359892240 0.898958000 0.248053500 C27 C -0.358039140 1.054356390 0.327566090 C28 C 1.297080540 1.232106300 0.931017200 C29 C 0.491362450 0.863011540 0.343723550 N1 N -0.382678570 1.103111510 0.223862700 N2 N 0.934907760 1.244599080 0.704236800 N3 N 0.293506810 0.950777740 0.236715690 H1 H 0.185047700 1.124212400 0.315763820 H2 H -0.478755240 1.128020060 0.151121640 H3 H 0.511278570 1.201803050 0.470788750 H4 H 0.835415500 1.269142290 0.630251960 H5 H 1.002430780 1.080332150 0.836227850 H6 H -0.168628340 1.128800760 0.222912260 H7 H 0.649321740 1.005928920 0.663123020 H8 H 0.180317220 1.050187810 0.229545780 H9 H 0.307009440 1.005655360 0.582685900 H10 H 0.663932840 0.925270010 0.589494790 H11 H 0.195676040 0.976076310 0.163935890 H12 H 0.541050420 0.822286090 0.350094770 H13 H 1.470188850 1.247921760 1.027352630 H14 H -0.438414680 1.042941470 0.331473820 H15 H 1.206729880 1.304239980 0.836229140 H16 H -0.656143130 1.104175130 0.157028560 H17 H 0.299856080 0.888794060 0.175190290 O1 O -0.003869890 1.002453390 0.515590590 O2 O 0.689176550 0.846318570 0.528761250 O3 O 1.346644140 1.147480650 1.007973900 #END data_TH1_00935 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,1/2+z 3 1/2-x,+y,1/2+z 4 1/2+x,-y,+z _cell_length_a 14.2466 _cell_length_b 17.3357 _cell_length_c 10.189 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.299091520 0.749967650 0.890364450 C2 C 0.668041300 0.749996040 0.649859320 C3 C 0.331429260 0.940943070 1.157997880 C4 C 0.401107410 0.749975460 0.679975450 C5 C 0.491990760 0.749988680 0.625186950 C6 C 0.200542950 1.060320270 1.168007730 C7 C 0.382644080 0.820297700 1.063482960 C8 C 0.347030650 1.004943320 1.252688840 C9 C 0.571849590 0.749988060 0.706512410 C10 C 0.252505020 0.940204550 1.074918130 C11 C 0.591256170 0.750045360 0.434280930 C12 C 0.559817270 0.749981800 0.843595580 C13 C 0.303092190 0.679677880 0.980617350 C14 C 0.238406790 0.879215000 0.985511600 C15 C 0.445552950 0.749974730 1.042834850 C16 C 0.471169140 0.749972090 0.897242440 C17 C 0.252514990 0.559735390 1.074959100 C18 C 0.391559890 0.749967210 0.814464500 C19 C 0.238414780 0.620718050 0.985538380 C20 C 0.303086670 0.820255380 0.980608830 C21 C 0.347054750 0.495001900 1.252718080 C22 C 0.396287440 0.879870390 1.150688140 C23 C 0.396301750 0.620073610 1.150698530 C24 C 0.382651820 0.679642380 1.063489450 C25 C 0.331444560 0.559000540 1.158028280 C26 C 0.200547430 0.439632060 1.168089930 C27 C 0.274876870 1.064530760 1.250569090 C28 C 0.670898850 0.750044090 0.506873040 C29 C 0.274887760 0.435425550 1.250639990 N1 N 0.188800540 1.000387500 1.082332320 N2 N 0.504051330 0.750013370 0.490318540 N3 N 0.188802650 0.499558770 1.082401570 H1 H 0.237695660 0.749968280 0.826449170 H2 H 0.132377260 0.999740920 1.022795720 H3 H 0.339933770 0.749978510 0.616346600 H4 H 0.446811870 0.750018230 0.432314710 H5 H 0.622696620 0.749989930 0.903501080 H6 H 0.177262320 0.879191420 0.921827820 H7 H 0.506856260 0.749980390 1.106652910 H8 H 0.177264110 0.620738820 0.921866390 H9 H 0.456306790 0.882136630 1.215964470 H10 H 0.456324820 0.617814060 1.215968710 H11 H 0.132375630 0.500202810 1.022871720 H12 H 0.282204370 0.387257390 1.317321830 H13 H 0.738878150 0.750073330 0.459620000 H14 H 0.282199040 1.112710930 1.317224370 H15 H 0.591983530 0.750070310 0.327977490 H16 H 0.146249930 1.104026390 1.165028420 H17 H 0.146246020 0.395932590 1.165139530 O1 O 0.415412020 1.006645310 1.325922070 O2 O 0.415412210 0.493323750 1.325996310 O3 O 0.738544170 0.750020670 0.719108450 #END data_TH1_00936 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,+y,1/2-z 4 1/2-x,1/2-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,-y,1/2+z 8 1/2+x,1/2+y,1/2-z _cell_length_a 11.7345 _cell_length_b 13.3149 _cell_length_c 33.0937 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.781963570 0.071754400 0.867874520 C2 C 0.826440760 0.311770460 0.722491230 C3 C 0.668290850 0.299851370 0.951210010 C4 C 0.736393900 0.097379290 0.791998070 C5 C 0.749134050 0.157767900 0.757291270 C6 C 0.476137060 0.271722110 0.999422540 C7 C 0.797512200 0.236691730 0.900399280 C8 C 0.634031490 0.381686280 0.979270270 C9 C 0.812412010 0.247480430 0.758894830 C10 C 0.605569590 0.209937550 0.948859460 C11 C 0.710287180 0.186644410 0.686891210 C12 C 0.862944530 0.276242180 0.795680710 C13 C 0.905801950 0.054525940 0.880308900 C14 C 0.638845560 0.132829710 0.922146210 C15 C 0.899340420 0.237232750 0.871639500 C16 C 0.850596590 0.217399160 0.829585370 C17 C 1.071149340 -0.039701920 0.900074750 C18 C 0.786836760 0.127480180 0.827562950 C19 C 0.955168100 -0.036778700 0.889000520 C20 C 0.733779350 0.146764230 0.898336160 C21 C 1.258040150 0.047097100 0.913875440 C22 C 0.764910510 0.311866730 0.926490720 C23 C 1.082819380 0.141406030 0.893172810 C24 C 0.969630070 0.144403660 0.882361010 C25 C 1.135671300 0.049246550 0.902232480 C26 C 1.235674330 -0.135539200 0.919842870 C27 C 0.532644180 0.359934230 1.003156700 C28 C 0.769970890 0.273703280 0.686379460 C29 C 1.302478810 -0.052848040 0.922493330 N1 N 0.510522280 0.198331370 0.973222390 N2 N 0.699480510 0.129668910 0.721050340 N3 N 1.123387910 -0.130285220 0.909011210 H1 H 0.732755210 0.002389000 0.866296610 H2 H 0.465770400 0.133933380 0.971491430 H3 H 0.687382840 0.028282110 0.790439830 H4 H 0.654235470 0.065450840 0.719972670 H5 H 0.911097450 0.345716820 0.795920710 H6 H 0.589856150 0.063723860 0.920564160 H7 H 0.948466570 0.306497490 0.873215620 H8 H 0.906126780 -0.105857300 0.887428530 H9 H 0.811365470 0.381955560 0.929016760 H10 H 1.134811250 0.208526450 0.895116070 H11 H 1.077058020 -0.193837500 0.907448310 H12 H 1.391037920 -0.059465460 0.931149430 H13 H 0.776954180 0.317109820 0.658866630 H14 H 0.503298530 0.416536600 1.024160950 H15 H 0.667782900 0.157169570 0.660367180 H16 H 0.400674350 0.254220300 1.016907870 H17 H 1.267173530 -0.210394360 0.926128160 O1 O 0.687577950 0.460640510 0.981753350 O2 O 1.315731650 0.123826100 0.915941730 O3 O 0.881249540 0.390267530 0.723278230 #END data_TH1_00937 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,1/2+z 3 1/2-x,1/2+y,1/2+z 4 1/2+x,1/2-y,+z _cell_length_a 12.9772 _cell_length_b 19.8266 _cell_length_c 12.2217 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.800903760 0.525644390 0.574241110 C2 C 1.124692090 0.713813970 0.456818130 C3 C 0.951026580 0.338105360 0.492899370 C4 C 0.916802760 0.626948070 0.626722030 C5 C 0.995750690 0.671770790 0.595170290 C6 C 0.959150170 0.231398340 0.641157740 C7 C 0.896834870 0.451597170 0.449891980 C8 C 1.004031270 0.274910710 0.459337500 C9 C 1.041383150 0.666827250 0.491004370 C10 C 0.905748100 0.344324730 0.597059130 C11 C 1.106038700 0.765586770 0.638108300 C12 C 1.007133030 0.616435850 0.418530560 C13 C 0.723111790 0.534591510 0.481559100 C14 C 0.855667890 0.404482980 0.628011290 C15 C 0.883993120 0.515436740 0.381245070 C16 C 0.930091960 0.572643250 0.449186420 C17 C 0.557787010 0.553826180 0.398995540 C18 C 0.884909860 0.578158800 0.554031520 C19 C 0.619258560 0.546822390 0.493443420 C20 C 0.851675450 0.457181150 0.554737930 C21 C 0.537673130 0.555716610 0.193881190 C22 C 0.945677920 0.392842510 0.419821820 C23 C 0.708087620 0.535905130 0.284582630 C24 C 0.768202090 0.529051710 0.376672280 C25 C 0.601723980 0.548423290 0.294071380 C26 C 0.391483070 0.573165300 0.318040770 C27 C 1.004219240 0.222127930 0.542338860 C28 C 1.153107300 0.763572290 0.539250000 C29 C 0.428861260 0.568535600 0.214843040 N1 N 0.911138490 0.290372650 0.668800680 N2 N 1.029633190 0.721401720 0.666326280 N3 N 0.453090430 0.566140470 0.408079330 H1 H 0.766076540 0.529921560 0.655146200 H2 H 0.878686330 0.294933040 0.743287350 H3 H 0.882093700 0.631189570 0.707303030 H4 H 0.996877210 0.724844380 0.740821000 H5 H 1.043827720 0.613952490 0.338954200 H6 H 0.820966640 0.408766320 0.708590350 H7 H 0.918773770 0.511162860 0.300465720 H8 H 0.584591020 0.551075480 0.574042960 H9 H 0.981285440 0.386456140 0.340260980 H10 H 0.739559980 0.532014130 0.202667160 H11 H 0.421814560 0.569986750 0.483236400 H12 H 0.378134300 0.574323960 0.145259500 H13 H 1.213326290 0.799236190 0.519362800 H14 H 1.041617520 0.174870930 0.522915910 H15 H 1.126095120 0.802184910 0.700369210 H16 H 0.958510780 0.192778230 0.703841620 H17 H 0.310894540 0.582664440 0.335219300 O1 O 1.044003380 0.268508680 0.368905620 O2 O 0.574527520 0.551153660 0.101680220 O3 O 1.165468520 0.710308490 0.366373610 #END data_TH1_00938 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,+y,1/2-z 4 1/2-x,1/2-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,-y,1/2+z 8 1/2+x,1/2+y,1/2-z _cell_length_a 49.3922 _cell_length_b 12.5664 _cell_length_c 13.3677 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.665812120 0.890871090 0.848450040 C2 C 0.691315230 0.531714930 0.592819670 C3 C 0.590551560 0.991206690 0.714608150 C4 C 0.679186470 0.692481010 0.830748890 C5 C 0.685270780 0.607075730 0.766138910 C6 C 0.544297640 1.024878230 0.829817990 C7 C 0.637721920 0.941581400 0.704872270 C8 C 0.565303250 1.025775970 0.663468780 C9 C 0.684932200 0.621186860 0.661695030 C10 C 0.591255910 0.975656640 0.818845970 C11 C 0.697661030 0.423527340 0.743828450 C12 C 0.678423350 0.721896610 0.622444210 C13 C 0.685862200 0.975578940 0.813373260 C14 C 0.615311180 0.942881590 0.866556410 C15 C 0.665042550 0.919033620 0.655677140 C16 C 0.672478550 0.805342020 0.685389270 C17 C 0.720372270 1.109149730 0.829039090 C18 C 0.672892920 0.790101740 0.790135280 C19 C 0.703035020 1.033577610 0.873481030 C20 C 0.638155330 0.926260820 0.809606360 C21 C 0.738359000 1.204672970 0.677129980 C22 C 0.614225810 0.973576230 0.658434770 C23 C 0.702391740 1.064713630 0.665394420 C24 C 0.685455390 0.990924270 0.708639940 C25 C 0.720168610 1.125206600 0.724839740 C26 C 0.754933800 1.242672410 0.846452100 C27 C 0.542251880 1.041261220 0.729960040 C28 C 0.697697670 0.431738240 0.642801940 C29 C 0.755745220 1.261996960 0.746818360 N1 N 0.567925740 0.993065980 0.873928520 N2 N 0.691677210 0.507869770 0.804547380 N3 N 0.737886320 1.168805290 0.887350790 H1 H 0.666133520 0.879063900 0.929259500 H2 H 0.568475810 0.981892640 0.948504260 H3 H 0.679503470 0.680753650 0.911245520 H4 H 0.691905780 0.497951500 0.879302650 H5 H 0.678335260 0.730161410 0.541727030 H6 H 0.615640800 0.931110440 0.947046780 H7 H 0.664719530 0.930820210 0.574989630 H8 H 0.703348830 1.021802280 0.953971650 H9 H 0.613019550 0.986247470 0.578347390 H10 H 0.702721810 1.078966350 0.585427380 H11 H 0.737997940 1.157185810 0.961892870 H12 H 0.769458070 1.320973970 0.716733310 H13 H 0.702517670 0.363530660 0.596783650 H14 H 0.523268910 1.066417630 0.697292130 H15 H 0.702353130 0.349936100 0.782291480 H16 H 0.527397050 1.035973910 0.880390260 H17 H 0.767693970 1.284454620 0.899368830 O1 O 0.564277560 1.039737990 0.572665940 O2 O 0.738477460 1.219864270 0.586423670 O3 O 0.691119780 0.542409060 0.501549780 #END data_TH1_00939 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,-z 3 -x,-y,-z 4 +x,1/2-y,+z _cell_length_a 6.9192 _cell_length_b 29.345 _cell_length_c 18.3942 _cell_angle_alpha 90.0 _cell_angle_beta 98.3209 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.166411330 0.973471430 0.753464240 C2 C 0.529729250 1.140502830 0.672680110 C3 C 0.534847040 0.943831050 0.957799960 C4 C 0.132409920 1.057898390 0.712584000 C5 C 0.226071320 1.097860200 0.693264270 C6 C 0.377341260 0.924879730 1.085660620 C7 C 0.485956380 0.962761490 0.828649480 C8 C 0.670585060 0.933900170 1.026278760 C9 C 0.429351310 1.098562870 0.692961660 C10 C 0.331158770 0.943730190 0.957076070 C11 C 0.205909440 1.176348700 0.655310780 C12 C 0.538271970 1.058765780 0.712246650 C13 C 0.232541600 0.938657700 0.700435330 C14 C 0.203807830 0.953188280 0.891821770 C15 C 0.542332240 0.973879370 0.753344480 C16 C 0.447107590 1.019732630 0.731120660 C17 C 0.198136340 0.879067320 0.610008250 C18 C 0.242866160 1.019484810 0.731197390 C19 C 0.113431170 0.909255890 0.656017930 C20 C 0.281694590 0.962547370 0.828672650 C21 C 0.492288710 0.847242560 0.561100270 C22 C 0.610029670 0.953520580 0.892389020 C23 C 0.519193140 0.909373430 0.655396490 C24 C 0.436777820 0.938859750 0.700340600 C25 C 0.401307890 0.878922080 0.609386020 C26 C 0.160327260 0.819382900 0.519466130 C27 C 0.574443150 0.924425570 1.090104710 C28 C 0.400683630 1.179311970 0.653911270 C29 C 0.354484820 0.817503180 0.516229720 N1 N 0.257601410 0.934184110 1.021533090 N2 N 0.119271760 1.137079690 0.674277690 N3 N 0.082494710 0.849058290 0.564675490 H1 H 0.008828070 0.973301170 0.753517670 H2 H 0.111809090 0.934129740 1.020888990 H3 H -0.024550670 1.057714510 0.712646550 H4 H -0.026161230 1.136500560 0.674535580 H5 H 0.694475740 1.060417810 0.711484170 H6 H 0.046833080 0.953022640 0.891849000 H7 H 0.699679350 0.974050670 0.753296750 H8 H -0.043526920 0.909092900 0.656087990 H9 H 0.767483750 0.953329650 0.894764740 H10 H 0.675064400 0.908416090 0.653642390 H11 H -0.062845790 0.849220400 0.565210130 H12 H 0.411611140 0.793639960 0.479895240 H13 H 0.464886510 1.210873050 0.638669770 H14 H 0.665253270 0.916943860 1.141656970 H15 H 0.107739660 1.204809160 0.641535850 H16 H 0.303308860 0.917926120 1.132476970 H17 H 0.055736660 0.797566040 0.486554170 O1 O 0.848605160 0.933835430 1.028036140 O2 O 0.669130470 0.846584790 0.559783240 O3 O 0.706820970 1.141804800 0.672107470 #END data_TH1_00940 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 12.6674 _cell_length_b 16.2176 _cell_length_c 13.3864 _cell_angle_alpha 90.0 _cell_angle_beta 68.376 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.776642940 0.626996270 0.741085600 C2 C 0.354036400 0.670083570 1.104697120 C3 C 0.868317400 0.881744140 0.663346440 C4 C 0.651324360 0.592297510 0.938121230 C5 C 0.547489530 0.604359560 1.024704620 C6 C 1.083654040 0.940488060 0.637378490 C7 C 0.735472520 0.768455860 0.701741110 C8 C 0.894059260 0.970298200 0.636552960 C9 C 0.463861010 0.656889320 1.013954790 C10 C 0.950375590 0.828343170 0.675460050 C11 C 0.426391040 0.575110700 1.207187690 C12 C 0.485244510 0.697346810 0.915422320 C13 C 0.736401670 0.599596700 0.651832100 C14 C 0.925041880 0.744475990 0.700858290 C15 C 0.623467960 0.724418090 0.719148060 C16 C 0.586539570 0.685650740 0.830831730 C17 C 0.727776330 0.514691110 0.508066750 C18 C 0.669803110 0.632727740 0.842690070 C19 C 0.773802890 0.531375720 0.587129930 C20 C 0.818651100 0.715487840 0.713675910 C21 C 0.595696860 0.549906690 0.412219440 C22 C 0.760351360 0.850292670 0.676946430 C23 C 0.608343960 0.636117570 0.562660730 C24 C 0.653174970 0.652500620 0.639865640 C25 C 0.644849620 0.566875740 0.495314990 C26 C 0.720524910 0.428804770 0.364280350 C27 C 1.008678650 0.995078360 0.624622810 C28 C 0.342487550 0.624739900 1.202175910 C29 C 0.640617430 0.476454330 0.347833060 N1 N 1.056549970 0.859473250 0.662031220 N2 N 0.526215840 0.564643990 1.121775420 N3 N 0.763545570 0.446600220 0.441667550 H1 H 0.840855150 0.586160380 0.750283610 H2 H 1.115135940 0.821152690 0.670734700 H3 H 0.715308830 0.551629250 0.947250070 H4 H 0.586176740 0.527089410 1.129290020 H5 H 0.419159080 0.737377390 0.909730680 H6 H 0.988975260 0.703777540 0.710028260 H7 H 0.559356160 0.765197350 0.709967260 H8 H 0.837769780 0.490715630 0.596308100 H9 H 0.699069400 0.892987030 0.667078080 H10 H 0.544409740 0.675079960 0.550807620 H11 H 0.822891170 0.409344680 0.450932200 H12 H 0.608260200 0.460743810 0.285936720 H13 H 0.264463030 0.631746230 1.271153680 H14 H 1.032681560 1.058793130 0.605131700 H15 H 0.419345490 0.540932880 1.278887680 H16 H 1.169157600 0.957753190 0.628832220 H17 H 0.754903470 0.374017090 0.317259700 O1 O 0.823657610 1.017846820 0.625685480 O2 O 0.523346800 0.594675380 0.399821730 O3 O 0.280070230 0.715654290 1.096926900 #END data_TH1_00941 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 39.8475 _cell_length_b 11.6035 _cell_length_c 25.2494 _cell_angle_alpha 90.0 _cell_angle_beta 27.3539 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.153442220 0.934484810 0.443146220 C2 C -0.061315920 0.567281260 0.749484210 C3 C 0.349426920 0.733740180 0.146488000 C4 C 0.031896230 0.848347540 0.579077690 C5 C -0.019077430 0.757413170 0.652944570 C6 C 0.449386780 0.786001360 -0.073357340 C7 C 0.236300350 0.776281980 0.350216990 C8 C 0.415834840 0.660857200 0.048141070 C9 C -0.007939130 0.663665540 0.671771420 C10 C 0.336901260 0.827213050 0.129699150 C11 C -0.131356590 0.672085220 0.780237520 C12 C 0.054897980 0.661816380 0.615774600 C13 C 0.158079490 0.971237720 0.494645690 C14 C 0.273744750 0.895759430 0.223584370 C15 C 0.175307790 0.762190180 0.476483530 C16 C 0.104708410 0.750489950 0.543647460 C17 C 0.157464160 1.101469950 0.569421810 C18 C 0.092865000 0.844131160 0.525493400 C19 C 0.151831430 1.082092850 0.522340240 C20 C 0.224382150 0.869905280 0.332171470 C21 C 0.175321620 1.028434040 0.637515310 C22 C 0.297974220 0.709476930 0.258480900 C23 C 0.175438850 0.896742390 0.558748650 C24 C 0.169959440 0.877668390 0.512783200 C25 C 0.169288730 1.009054660 0.587920470 C26 C 0.156667600 1.233428350 0.643983080 C27 C 0.464705410 0.694969600 -0.063143120 C28 C -0.123926740 0.579502680 0.802045090 C29 C 0.168009460 1.148458600 0.663933210 N1 N 0.387632780 0.850877860 0.019387630 N2 N -0.080957480 0.758982000 0.708148490 N3 N 0.151441540 1.211904700 0.598202400 H1 H 0.144277780 1.006707250 0.429167400 H2 H 0.378560600 0.917802790 0.007573060 H3 H 0.022789900 0.920300960 0.565127070 H4 H -0.088814940 0.826142510 0.694546970 H5 H 0.061888430 0.588436790 0.632058450 H6 H 0.264593360 0.967706870 0.209701530 H7 H 0.184461010 0.690072150 0.490434310 H8 H 0.142707940 1.154013660 0.508398210 H9 H 0.309209490 0.636940620 0.268531610 H10 H 0.184535710 0.827465330 0.574034510 H11 H 0.142982160 1.277902500 0.584891490 H12 H 0.171900710 1.168255270 0.700241240 H13 H -0.164754850 0.512142370 0.859507000 H14 H 0.514027100 0.645307770 -0.138177920 H15 H -0.177489990 0.682666870 0.818490560 H16 H 0.485028470 0.812633220 -0.155294300 H17 H 0.151098630 1.323074840 0.663050760 O1 O 0.427728940 0.578971060 0.061014100 O2 O 0.185648070 0.949005220 0.654264660 O3 O -0.052571720 0.484771290 0.766983650 #END data_TH1_00942 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,+y,1/2-z 4 1/2-x,1/2-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,-y,1/2+z 8 1/2+x,1/2+y,1/2-z _cell_length_a 33.5378 _cell_length_b 10.6703 _cell_length_c 15.5365 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.898543280 0.609194190 0.187119300 C2 C 0.745554360 0.861976160 0.175542260 C3 C 0.954935290 0.776881050 -0.034267150 C4 C 0.843850560 0.737704820 0.264964810 C5 C 0.806549930 0.798166280 0.259601770 C6 C 1.030817250 0.882389650 -0.023844260 C7 C 0.900043650 0.670628740 0.035042740 C8 C 0.972556000 0.833038110 -0.113174300 C9 C 0.784920080 0.798535560 0.181968960 C10 C 0.975905060 0.776599980 0.044204850 C11 C 0.754532630 0.917653690 0.327554670 C12 C 0.801037430 0.737636260 0.109552600 C13 C 0.888340500 0.477253280 0.155945090 C14 C 0.958908940 0.723069250 0.118625980 C15 C 0.859161790 0.608530670 0.042868330 C16 C 0.837439150 0.678582350 0.114666810 C17 C 0.886374320 0.252335130 0.159233630 C18 C 0.858853150 0.678901880 0.193019950 C19 C 0.898079770 0.366876090 0.196778530 C20 C 0.921421970 0.670957610 0.113440730 C21 C 0.852552200 0.130382790 0.041008540 C22 C 0.916679880 0.722913120 -0.037528730 C23 C 0.855541160 0.364938260 0.041023620 C24 C 0.866942910 0.476818940 0.077570890 C25 C 0.865055020 0.250592540 0.081211010 C26 C 0.884764510 0.027105400 0.163806970 C27 C 1.012265690 0.885740370 -0.101244860 C28 C 0.732228050 0.921489110 0.254927330 C29 C 0.864229020 0.018865540 0.088955510 N1 N 1.013546450 0.829783350 0.047216850 N2 N 0.790617500 0.858200610 0.330753840 N3 N 0.895698360 0.139658970 0.198630210 H1 H 0.915052590 0.609477510 0.247587730 H2 H 1.028497640 0.829477030 0.103432990 H3 H 0.860305430 0.737968000 0.325182620 H4 H 0.806146620 0.857825140 0.386234890 H5 H 0.783652980 0.739620760 0.050748850 H6 H 0.975342360 0.723330340 0.178871160 H7 H 0.842678750 0.608256800 -0.017510360 H8 H 0.914526870 0.367190900 0.257006110 H9 H 0.901314740 0.724621480 -0.098900720 H10 H 0.839109170 0.360414550 -0.018977790 H11 H 0.910955180 0.141126720 0.254453730 H12 H 0.856013130 -0.071600700 0.063046770 H13 H 0.703792210 0.969295030 0.254442850 H14 H 1.026717880 0.928046630 -0.156277100 H15 H 0.745123560 0.961297820 0.387133710 H16 H 1.060311930 0.921051380 -0.013746030 H17 H 0.893696700 -0.054685230 0.200324160 O1 O 0.954745110 0.834235350 -0.182189940 O2 O 0.833958370 0.126894130 -0.027000730 O3 O 0.726245040 0.863375050 0.108432480 #END data_TH1_00943 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,-z _cell_length_a 12.0024 _cell_length_b 12.1243 _cell_length_c 12.9948 _cell_angle_alpha 90.0 _cell_angle_beta 56.9134 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.046572270 0.782258620 0.278251280 C2 C 0.413461920 0.669853520 0.421230760 C3 C -0.325152650 0.704327990 0.614556920 C4 C 0.245180260 0.837116620 0.294212920 C5 C 0.332541000 0.806770460 0.330171900 C6 C -0.535065390 0.854423090 0.724335870 C7 C -0.100953810 0.659305960 0.449723350 C8 C -0.450462140 0.671918290 0.730434510 C9 C 0.321893820 0.702773110 0.382961370 C10 C -0.311994200 0.808320580 0.560871870 C11 C 0.516414860 0.851927760 0.348036750 C12 C 0.222664510 0.629246640 0.399463550 C13 C 0.064743830 0.687167860 0.193254410 C14 C -0.192713590 0.838176070 0.450961570 C15 C 0.024795040 0.589549120 0.375623060 C16 C 0.137309870 0.658725250 0.364427300 C17 C 0.104221150 0.600381140 0.010071190 C18 C 0.149082200 0.763413900 0.311515260 C19 C 0.090071300 0.696898410 0.076739020 C20 C -0.089046820 0.763995620 0.396766970 C21 C 0.107413070 0.393225670 -0.007800560 C22 C -0.217450040 0.630306670 0.556997000 C23 C 0.066771450 0.488324110 0.180893120 C24 C 0.052924590 0.582435330 0.246098890 C25 C 0.092684660 0.495586020 0.061624100 C26 C 0.143921400 0.515194690 -0.174230410 C27 C -0.554216710 0.755823230 0.780693840 C28 C 0.511545840 0.753296110 0.399287710 C29 C 0.133989570 0.411997620 -0.130056570 N1 N -0.418154480 0.880992610 0.617731020 N2 N 0.430270270 0.878964620 0.314073200 N3 N 0.129712140 0.607271020 -0.107315770 H1 H 0.055697560 0.863043690 0.237438700 H2 H -0.408521430 0.955357680 0.579156260 H3 H 0.254232670 0.917577730 0.253560560 H4 H 0.437703200 0.953336670 0.276289290 H5 H 0.217059590 0.549831610 0.440365080 H6 H -0.183578780 0.918635190 0.410276070 H7 H 0.015677200 0.508889780 0.416383110 H8 H 0.099146170 0.777379020 0.036116610 H9 H -0.230737410 0.550902770 0.600634100 H10 H 0.058441550 0.406448190 0.217978970 H11 H 0.137926580 0.682339910 -0.144022780 H12 H 0.145714460 0.340771860 -0.185250360 H13 H 0.581104390 0.734354280 0.425184940 H14 H -0.647876920 0.737259180 0.864983730 H15 H 0.588572880 0.914927070 0.331017100 H16 H -0.610964550 0.917767050 0.760289730 H17 H 0.163620760 0.530764250 -0.264814680 O1 O -0.463869910 0.581650210 0.778690880 O2 O 0.097659590 0.301100240 0.035557870 O3 O 0.405755520 0.579575990 0.467454540 #END data_TH1_00944 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,+y,1/2-z 4 1/2-x,1/2-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,-y,1/2+z 8 1/2+x,1/2+y,1/2-z _cell_length_a 38.4237 _cell_length_b 16.1977 _cell_length_c 12.4469 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.618032580 0.232122870 0.877189420 C2 C 0.752394800 0.300467100 0.684453020 C3 C 0.570203250 0.094753010 0.619585480 C4 C 0.685287930 0.229232280 0.890485100 C5 C 0.717453310 0.246736000 0.840943170 C6 C 0.538792350 -0.057848420 0.655856100 C7 C 0.601139930 0.213172180 0.688783380 C8 C 0.554213560 0.050827600 0.527016380 C9 C 0.718630120 0.281732890 0.737503300 C10 C 0.569603260 0.060480000 0.723481610 C11 C 0.780006170 0.245966520 0.847461660 C12 C 0.687209250 0.299079140 0.683983010 C13 C 0.599768090 0.315781710 0.871546090 C14 C 0.584842350 0.102683200 0.810678090 C15 C 0.619496490 0.296801840 0.685939630 C16 C 0.655791910 0.282033930 0.732209450 C17 C 0.568008300 0.433198380 0.936829890 C18 C 0.654975810 0.246893390 0.836118900 C19 C 0.583759200 0.355914350 0.955629880 C20 C 0.600355600 0.178068480 0.792715650 C21 C 0.552083650 0.550379880 0.812969330 C22 C 0.586251860 0.171894420 0.603775040 C23 C 0.585168160 0.426398190 0.749458160 C24 C 0.600553030 0.350961990 0.767656590 C25 C 0.568605540 0.468914630 0.833760550 C26 C 0.536184450 0.550194370 1.003909930 C27 C 0.538469630 -0.028358810 0.554035220 C28 C 0.782960900 0.279580210 0.748241820 C29 C 0.535830430 0.587929430 0.906809420 N1 N 0.553791880 -0.015446350 0.738792030 N2 N 0.748417320 0.229715100 0.893404910 N3 N 0.551686640 0.475178910 1.019633990 H1 H 0.617419040 0.205006180 0.957358530 H2 H 0.553392280 -0.039853660 0.813200300 H3 H 0.684665080 0.202219710 0.970337190 H4 H 0.747513820 0.204669910 0.967411070 H5 H 0.688999670 0.326001410 0.604442200 H6 H 0.584237540 0.075696680 0.890546520 H7 H 0.620109320 0.323871360 0.605888230 H8 H 0.583150680 0.328884410 1.035473070 H9 H 0.586276570 0.196605590 0.522839000 H10 H 0.585176090 0.455542980 0.671060080 H11 H 0.551290140 0.449507240 1.093318400 H12 H 0.523345090 0.647290430 0.896935520 H13 H 0.808332390 0.291704030 0.714076970 H14 H 0.526393440 -0.063383520 0.490134760 H15 H 0.802412300 0.230051870 0.896042850 H16 H 0.527230530 -0.116534710 0.677461750 H17 H 0.524249700 0.577132980 1.074528080 O1 O 0.554476000 0.079671380 0.435824120 O2 O 0.552317120 0.582534880 0.723671610 O3 O 0.753967030 0.330953310 0.594297070 #END data_TH1_00945 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 13.0807 _cell_length_b 12.6429 _cell_length_c 23.6126 _cell_angle_alpha 90.0 _cell_angle_beta 49.6131 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.553704450 0.318512030 0.148284210 C2 C 0.678183930 0.271633390 -0.135007610 C3 C 0.854751230 0.112901530 0.111783510 C4 C 0.605230570 0.405090100 0.032790060 C5 C 0.635374490 0.390460470 -0.035845330 C6 C 1.022383840 0.180521730 0.138919260 C7 C 0.674315820 0.149803520 0.111152840 C8 C 0.956281920 0.037783400 0.097987030 C9 C 0.646448350 0.288041370 -0.062710970 C10 C 0.842872920 0.216000860 0.137969610 C11 C 0.683952800 0.465149830 -0.144680800 C12 C 0.627014160 0.200163900 -0.020090190 C13 C 0.424591370 0.254416620 0.200937280 C14 C 0.746219590 0.286566480 0.150870340 C15 C 0.573633310 0.128378760 0.099866060 C16 C 0.597592570 0.214291300 0.046908890 C17 C 0.196455460 0.219500330 0.309784320 C18 C 0.586746880 0.317570980 0.073252260 C19 C 0.307033470 0.288944090 0.267603050 C20 C 0.663431410 0.253120130 0.137457210 C21 C 0.089896780 0.042485250 0.328256580 C22 C 0.768705460 0.081036830 0.098596050 C23 C 0.327314540 0.083434190 0.215907700 C24 C 0.435344350 0.151100860 0.174666210 C25 C 0.205833160 0.116418890 0.284257640 C26 C -0.032170910 0.186226840 0.419224680 C27 C 1.039030280 0.080402020 0.113783050 C28 C 0.696007740 0.368897290 -0.173672190 C29 C -0.029821900 0.086189390 0.397882590 N1 N 0.927694310 0.247134710 0.150894280 N2 N 0.654584010 0.476789310 -0.077919340 N3 N 0.076781120 0.251736970 0.377072300 H1 H 0.545356580 0.398215200 0.168579080 H2 H 0.919017870 0.320940590 0.169631580 H3 H 0.596910470 0.484466670 0.053024620 H4 H 0.646620120 0.550000550 -0.058591080 H5 H 0.636239010 0.122377080 -0.042313900 H6 H 0.737868350 0.365964440 0.171085260 H7 H 0.581979410 0.048796270 0.079598710 H8 H 0.298754570 0.368337070 0.287804700 H9 H 0.780385380 0.001166670 0.078454160 H10 H 0.331306860 0.003608180 0.197805740 H11 H 0.070295700 0.325528340 0.395230770 H12 H -0.117686750 0.036278050 0.432470590 H13 H 0.719333480 0.362293340 -0.226639050 H14 H 1.114865350 0.029610990 0.104852410 H15 H 0.696822740 0.538268510 -0.172583720 H16 H 1.082891590 0.213558780 0.150958470 H17 H -0.120170440 0.220060500 0.470746490 O1 O 0.968229280 -0.052419320 0.075142520 O2 O 0.096089740 -0.047703380 0.306964420 O3 O 0.688306190 0.182976160 -0.159395360 #END data_TH1_00946 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 19.4478 _cell_length_b 9.267 _cell_length_c 42.0212 _cell_angle_alpha 90.0 _cell_angle_beta 127.7496 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.101297750 0.130198770 0.627095350 C2 C -0.250833370 0.154538060 0.576454990 C3 C 0.193933520 0.548381730 0.683082300 C4 C -0.022029440 0.012954890 0.625218140 C5 C -0.107963690 0.022794330 0.612371250 C6 C 0.349905530 0.579445520 0.760377800 C7 C 0.088911510 0.393400310 0.627659430 C8 C 0.221893330 0.695822970 0.700507620 C9 C -0.160118540 0.142978500 0.590167460 C10 C 0.244713390 0.426625060 0.704926260 C11 C -0.225455610 -0.079346380 0.609402660 C12 C -0.125318100 0.253532490 0.580925960 C13 C 0.087951920 0.148895920 0.587526180 C14 C 0.217574910 0.287317630 0.688102850 C15 C 0.006247460 0.353484050 0.586097460 C16 C -0.041459010 0.244115210 0.593440950 C17 C 0.102450420 0.093369290 0.536067350 C18 C 0.010222870 0.122831380 0.615716740 C19 C 0.120917910 0.060898060 0.573377220 C20 C 0.140518650 0.272033340 0.649916730 C21 C 0.031205140 0.249146090 0.474186760 C22 C 0.115503670 0.529284450 0.644126950 C23 C 0.018352400 0.301716070 0.528824630 C24 C 0.036313460 0.270194350 0.565234070 C25 C 0.051113260 0.213829500 0.513569390 C26 C 0.117833770 0.035785930 0.484906450 C27 C 0.304171650 0.700916420 0.741000770 C28 C -0.279005600 0.033176980 0.587976050 C29 C 0.068945250 0.149877680 0.461793630 N1 N 0.321863970 0.445756940 0.743256160 N2 N -0.142381270 -0.085817590 0.621428860 N3 N 0.134608770 0.007083580 0.520980410 H1 H 0.141143580 0.036601500 0.644283110 H2 H 0.358096650 0.358485840 0.758831860 H3 H 0.017683030 -0.080254050 0.642340110 H4 H -0.104945450 -0.171709560 0.637321410 H5 H -0.167125570 0.344613610 0.563794840 H6 H 0.257243100 0.194056340 0.705212030 H7 H -0.033536120 0.446944990 0.568938490 H8 H 0.160610000 -0.032318090 0.590506280 H9 H 0.077902910 0.625176410 0.628095160 H10 H -0.020944820 0.393640390 0.510784070 H11 H 0.171328380 -0.079053400 0.537129050 H12 H 0.056843200 0.169725890 0.433390980 H13 H -0.344407470 0.035149650 0.578903900 H14 H 0.328085950 0.805147980 0.755359000 H15 H -0.245235200 -0.170458680 0.618231770 H16 H 0.411144150 0.581094530 0.790462000 H17 H 0.146402610 -0.039114170 0.476198930 O1 O 0.178519680 0.803323820 0.681947550 O2 O -0.013404240 0.353709630 0.454127390 O3 O -0.297328390 0.258468150 0.557078440 #END data_TH1_00947 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 37.0816 _cell_length_b 10.0893 _cell_length_c 20.9962 _cell_angle_alpha 90.0 _cell_angle_beta 140.2377 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.223097670 0.493631620 0.732223530 C2 C 0.107816710 0.128488580 0.406748990 C3 C 0.278152350 0.220734290 0.952392520 C4 C 0.208173970 0.400776910 0.598206530 C5 C 0.179255180 0.310572910 0.519400680 C6 C 0.389919470 0.214090200 1.145067910 C7 C 0.206698160 0.315401070 0.787197460 C8 C 0.294158580 0.124108610 1.024453180 C9 C 0.138585060 0.224029470 0.489754230 C10 C 0.318281500 0.307286770 0.980243450 C11 C 0.163132260 0.219385720 0.393263470 C12 C 0.127115780 0.228660850 0.539904640 C13 C 0.174405560 0.567114750 0.698080060 C14 C 0.302631000 0.398530700 0.911301370 C15 C 0.148121700 0.334713890 0.678874190 C16 C 0.155300710 0.316631000 0.616837960 C17 C 0.120693770 0.754783940 0.660758200 C18 C 0.196041960 0.403006600 0.645865000 C19 C 0.168386320 0.702566400 0.694236710 C20 C 0.247411120 0.401772940 0.816128230 C21 C 0.029331280 0.723877880 0.596233070 C22 C 0.222049300 0.226414560 0.854586850 C23 C 0.087129090 0.531973540 0.636421370 C24 C 0.133651560 0.480832260 0.669081790 C25 C 0.079798650 0.669959590 0.631663150 C26 C 0.067582360 0.944137530 0.623880110 C27 C 0.353441380 0.128194370 1.123108140 C28 C 0.123574830 0.133557030 0.361092120 C29 C 0.026732140 0.868135860 0.594844490 N1 N 0.373461080 0.301463040 1.076546220 N2 N 0.190462110 0.305766060 0.469924060 N3 N 0.113369890 0.890534240 0.656005540 H1 H 0.254529130 0.560244870 0.754590160 H2 H 0.402104760 0.363487340 1.096313750 H3 H 0.239486430 0.467143140 0.620511100 H4 H 0.219581260 0.367775410 0.491264860 H5 H 0.095583750 0.160740700 0.515305660 H6 H 0.333924760 0.464901410 0.933546850 H7 H 0.116740980 0.268193670 0.656546290 H8 H 0.199704140 0.768890630 0.716527300 H9 H 0.192170550 0.158471010 0.835480050 H10 H 0.054899360 0.469349800 0.613509720 H11 H 0.142684480 0.951043940 0.676861490 H12 H -0.008986060 0.913524510 0.569801610 H13 H 0.102693040 0.066416550 0.300243930 H14 H 0.367758190 0.060253410 1.178959820 H15 H 0.175385960 0.224600410 0.360264670 H16 H 0.434103220 0.218573070 1.217928650 H17 H 0.066375930 1.051434290 0.623358410 O1 O 0.259794090 0.047798190 1.001597430 O2 O -0.006784500 0.651565210 0.570568990 O3 O 0.072224660 0.052198270 0.379817230 #END data_TH1_00948 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,-y,1/2-z 3 -x,1/2+y,1/2-z 4 1/2-x,1/2-y,+z 5 -x,-y,-z 6 1/2-x,+y,1/2+z 7 +x,1/2-y,1/2+z 8 1/2+x,1/2+y,-z _cell_length_a 36.0832 _cell_length_b 35.1654 _cell_length_c 6.9269 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.951606230 0.382385680 0.944693020 C2 C 1.074922660 0.311238170 1.342022800 C3 C 0.951961770 0.492009040 1.224195500 C4 C 1.013722840 0.345627510 0.928182780 C5 C 1.043233320 0.328633420 1.029969440 C6 C 0.951491740 0.559304420 1.011539720 C7 C 0.952069010 0.423337080 1.231278590 C8 C 0.952094660 0.528790040 1.330113680 C9 C 1.043950030 0.329068840 1.233117660 C10 C 0.951603260 0.490941660 1.021082500 C11 C 1.100997620 0.294527170 1.026031510 C12 C 1.014760440 0.346733040 1.333667770 C13 C 0.918015320 0.362615250 1.033831230 C14 C 0.951474450 0.455900640 0.922144700 C15 C 0.952276320 0.383581870 1.320182480 C16 C 0.985936430 0.363334980 1.234565110 C17 C 0.860415630 0.328422390 1.038849490 C18 C 0.985552980 0.362695930 1.030553150 C19 C 0.889520560 0.345482120 0.934216970 C20 C 0.951706060 0.422664610 1.027269370 C21 C 0.829883460 0.310961750 1.353921910 C22 C 0.952192640 0.457563980 1.327598700 C23 C 0.889931730 0.346587550 1.339727530 C24 C 0.918360480 0.363253960 1.237845950 C25 C 0.860424220 0.328858520 1.242030620 C26 C 0.802725030 0.294177570 1.040518440 C27 C 0.951831780 0.562323370 1.206464320 C28 C 1.103370000 0.293950250 1.221152990 C29 C 0.801051410 0.293599000 1.235835610 N1 N 0.951377960 0.524885830 0.919715430 N2 N 1.072001890 0.311236820 0.931410230 N3 N 0.831338310 0.310957460 0.943098210 H1 H 0.951326290 0.381885720 0.787289240 H2 H 0.951120980 0.524055160 0.774389390 H3 H 1.013433770 0.345136930 0.771396950 H4 H 1.071433380 0.310960670 0.786053810 H5 H 1.016130790 0.346589320 1.489996410 H6 H 0.951195740 0.455388800 0.765359970 H7 H 0.952557500 0.384083660 1.477347950 H8 H 0.889248890 0.344991350 0.777430310 H9 H 0.952465490 0.459352830 1.483821890 H10 H 0.889121920 0.346441990 1.496162150 H11 H 0.831388550 0.310679350 0.797711860 H12 H 0.778039370 0.280096380 1.308711440 H13 H 1.126669370 0.280502450 1.291778270 H14 H 0.951916510 0.589973550 1.274840070 H15 H 1.121854680 0.281831140 0.933866660 H16 H 0.951292400 0.583889410 0.917335120 H17 H 0.781571040 0.281430390 0.950394960 O1 O 0.952416130 0.530317140 1.507144100 O2 O 0.829381140 0.311053080 1.531109770 O3 O 1.076057710 0.311330720 1.519131430 #END data_TH1_00949 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,+y,1/2-z 4 1/2-x,1/2-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,-y,1/2+z 8 1/2+x,1/2+y,1/2-z _cell_length_a 20.1869 _cell_length_b 10.9748 _cell_length_c 24.8871 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.867667600 0.300800910 0.588154030 C2 C 0.968014440 0.785849250 0.632037150 C3 C 0.673340040 0.391788310 0.528243210 C4 C 0.960516340 0.461681150 0.576996880 C5 C 0.983216690 0.580337740 0.588524140 C6 C 0.626495850 0.297597010 0.431411620 C7 C 0.760726700 0.405939760 0.594243460 C8 C 0.605844530 0.427035740 0.510044790 C9 C 0.944590180 0.660513720 0.619616940 C10 C 0.713019440 0.312658490 0.497503900 C11 C 1.067294860 0.734337980 0.579874920 C12 C 0.882845030 0.620654200 0.639108730 C13 C 0.853423180 0.251182500 0.644328600 C14 C 0.776946650 0.279832790 0.515153270 C15 C 0.795321530 0.447231040 0.645710870 C16 C 0.860608630 0.504879310 0.627896450 C17 C 0.857428510 0.109106040 0.717639670 C18 C 0.899888690 0.425268390 0.596627750 C19 C 0.875060990 0.141537590 0.664717210 C20 C 0.800063300 0.326388560 0.562992480 C21 C 0.799406850 0.154232740 0.805090230 C22 C 0.698343760 0.437874020 0.576955380 C23 C 0.796958770 0.298893990 0.727270120 C24 C 0.814116990 0.330695070 0.675624780 C25 C 0.818313070 0.187455890 0.749230920 C26 C 0.862074640 -0.034490460 0.790535650 C27 C 0.585838260 0.373202750 0.459027720 C28 C 1.032624960 0.815880020 0.609505910 C29 C 0.824617160 0.036621820 0.823021160 N1 N 0.688279740 0.267454130 0.449582410 N2 N 1.043952140 0.619828900 0.569386530 N3 N 0.878365250 -0.000507150 0.739357070 H1 H 0.897993550 0.239420200 0.564024330 H2 H 0.716756240 0.210846930 0.427652300 H3 H 0.990706680 0.400513640 0.552962040 H4 H 1.071506550 0.562311120 0.547144390 H5 H 0.854295970 0.684555790 0.662917330 H6 H 0.807171300 0.218696060 0.491131500 H7 H 0.765039300 0.508522760 0.669800400 H8 H 0.905263590 0.080414990 0.640670280 H9 H 0.666573040 0.498571700 0.599684830 H10 H 0.766908760 0.357175880 0.752617880 H11 H 0.906348840 -0.056429550 0.716680500 H12 H 0.812564000 0.007180110 0.863325950 H13 H 1.052434940 0.905810210 0.617101670 H14 H 0.537222730 0.395320440 0.443585490 H15 H 1.115365800 0.754991370 0.562816600 H16 H 0.612497610 0.256741960 0.393453570 H17 H 0.881243070 -0.122124200 0.803150400 O1 O 0.570496180 0.495930720 0.536265940 O2 O 0.765321810 0.221282370 0.833268920 O3 O 0.935056800 0.857119600 0.659060140 #END data_TH1_00950 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,1/2+y,1/2-z 4 1/2-x,-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,1/2-y,1/2+z 8 1/2+x,+y,1/2-z _cell_length_a 21.448 _cell_length_b 22.6025 _cell_length_c 10.5846 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.782507410 0.557300140 0.498532850 C2 C 0.898352610 0.687585060 0.089012140 C3 C 0.701254860 0.702050160 0.706982440 C4 C 0.799495630 0.571776680 0.258258900 C5 C 0.828493580 0.604539830 0.161314810 C6 C 0.576271870 0.700876470 0.779165810 C7 C 0.787760940 0.654062310 0.602837550 C8 C 0.676368930 0.753455390 0.778707850 C9 C 0.867517490 0.652711080 0.190439130 C10 C 0.662875330 0.653688720 0.675850690 C11 C 0.846436420 0.620717380 -0.060290270 C12 C 0.877254780 0.667813670 0.317901420 C13 C 0.838225160 0.539458330 0.579967630 C14 C 0.686971330 0.605172690 0.607821100 C15 C 0.854419190 0.646147350 0.554877020 C16 C 0.848989510 0.635888620 0.412642800 C17 C 0.905124890 0.474205610 0.696926690 C18 C 0.809912630 0.587609750 0.382103010 C19 C 0.851559990 0.483229330 0.622138880 C20 C 0.748717660 0.605774740 0.572187200 C21 C 1.001056560 0.512895830 0.806927530 C22 C 0.764163050 0.701375230 0.669245030 C23 C 0.929579990 0.578819050 0.683616870 C24 C 0.877318620 0.587709880 0.610619320 C25 C 0.944443430 0.521872770 0.728127780 C26 C 0.971469070 0.408069030 0.813568560 C27 C 0.610632260 0.748729350 0.812101020 C28 C 0.884465070 0.667483060 -0.038761130 C29 C 1.011189770 0.451952250 0.846955930 N1 N 0.600985480 0.654479520 0.713112990 N2 N 0.818986890 0.589790340 0.035791820 N3 N 0.919866910 0.418215120 0.740875680 H1 H 0.752360010 0.520057500 0.474913020 H2 H 0.573608410 0.619828420 0.690737470 H3 H 0.769461580 0.534678200 0.234773080 H4 H 0.791043370 0.555308240 0.015169760 H5 H 0.907544340 0.705128600 0.337187680 H6 H 0.656959630 0.568066590 0.584272650 H7 H 0.884517050 0.683336700 0.578460110 H8 H 0.821518910 0.446143120 0.598601730 H9 H 0.792483350 0.739270750 0.694676770 H10 H 0.960782610 0.614580200 0.709291540 H11 H 0.891667370 0.384172220 0.718436750 H12 H 1.051625840 0.442511400 0.904583940 H13 H 0.905487010 0.691059250 -0.116812530 H14 H 0.589723540 0.784741250 0.864373220 H15 H 0.835584610 0.605137740 -0.154536350 H16 H 0.527382980 0.696579350 0.803133310 H17 H 0.978230380 0.362537170 0.842400780 O1 O 0.709076230 0.796045100 0.806727150 O2 O 1.035911530 0.553886850 0.835186290 O3 O 0.932522150 0.729742960 0.112472860 #END data_TH1_00951 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,+z 3 1/4-x,1/4+y,1/4+z 4 1/4+x,1/4-y,1/4+z 5 +x,1/2+y,1/2+z 6 -x,1/2-y,1/2+z 7 1/4-x,3/4+y,3/4+z 8 1/4+x,3/4-y,3/4+z 9 1/2+x,+y,1/2+z 10 1/2-x,-y,1/2+z 11 3/4-x,1/4+y,3/4+z 12 3/4+x,1/4-y,3/4+z 13 1/2+x,1/2+y,+z 14 1/2-x,1/2-y,+z 15 3/4-x,3/4+y,1/4+z 16 3/4+x,3/4-y,1/4+z _cell_length_a 24.212 _cell_length_b 41.5705 _cell_length_c 10.3809 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.536894280 0.244297670 0.365309960 C2 C 0.606904400 0.342977370 0.724881810 C3 C 0.505584100 0.166554710 0.630698410 C4 C 0.527622290 0.302489890 0.451755710 C5 C 0.545751230 0.325839910 0.540737550 C6 C 0.406440460 0.132484790 0.626274880 C7 C 0.563088760 0.208783720 0.543796750 C8 C 0.497608540 0.140034290 0.725010060 C9 C 0.587447860 0.318549600 0.630588740 C10 C 0.464204280 0.174435290 0.540850290 C11 C 0.539452780 0.379490430 0.626151550 C12 C 0.610882630 0.287571700 0.630512400 C13 C 0.591056850 0.234393700 0.301087920 C14 C 0.472215560 0.199627880 0.451844980 C15 C 0.614022430 0.230213240 0.530405720 C16 C 0.593238940 0.264751350 0.543741040 C17 C 0.653267520 0.222993410 0.126803320 C18 C 0.551335800 0.272386130 0.454010750 C19 C 0.600668380 0.232619440 0.170535870 C20 C 0.521201620 0.216450570 0.454070600 C21 C 0.751007640 0.205123460 0.170073180 C22 C 0.555198160 0.184186850 0.630591570 C23 C 0.684295620 0.217348660 0.347872930 C24 C 0.632982960 0.226737510 0.390731470 C25 C 0.695379040 0.215303850 0.215052530 C26 C 0.714872960 0.211696540 -0.049202150 C27 C 0.444525340 0.123687330 0.715111610 C28 C 0.579342970 0.374048580 0.714991050 C29 C 0.757139980 0.203976740 0.030480050 N1 N 0.415421700 0.157041310 0.541190390 N2 N 0.522756980 0.356343340 0.541062890 N3 N 0.664293720 0.220955870 -0.003848360 H1 H 0.504560690 0.250201420 0.296106590 H2 H 0.385869670 0.162720930 0.476815630 H3 H 0.495415490 0.308360140 0.382810380 H4 H 0.492925470 0.361506530 0.476691980 H5 H 0.642888010 0.282717190 0.700896560 H6 H 0.440020370 0.205517050 0.382895860 H7 H 0.646303980 0.224317770 0.599511580 H8 H 0.568451530 0.238499620 0.101629680 H9 H 0.586236390 0.177525940 0.700962420 H10 H 0.717582640 0.211267240 0.413321690 H11 H 0.634100530 0.226468810 -0.066821760 H12 H 0.796679900 0.196734650 -0.008366800 H13 H 0.591645520 0.392858790 0.781003460 H14 H 0.436187090 0.104153100 0.781123100 H15 H 0.518521160 0.402413700 0.617342920 H16 H 0.366783970 0.120626050 0.617470770 H17 H 0.718650640 0.210987550 -0.153135010 O1 O 0.533181990 0.132802040 0.804124850 O2 O 0.788261970 0.198309960 0.245488730 O3 O 0.643196410 0.337085380 0.804003920 #END data_TH1_00952 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,+y,1/2-z 4 1/2-x,1/2-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,-y,1/2+z 8 1/2+x,1/2+y,1/2-z _cell_length_a 10.3307 _cell_length_b 15.6167 _cell_length_c 32.3459 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.452139550 0.058023280 0.146251490 C2 C 0.697044900 0.358273120 0.217069300 C3 C 0.631748230 0.057574740 0.025853000 C4 C 0.578855280 0.127838150 0.206559870 C5 C 0.637365080 0.202205770 0.222741960 C6 C 0.748616570 -0.089148030 -0.006014580 C7 C 0.516111850 0.127291450 0.081343480 C8 C 0.691777260 0.062045640 -0.015875260 C9 C 0.635673950 0.279437550 0.200318650 C10 C 0.633458870 -0.018795400 0.048953540 C11 C 0.755072670 0.271392110 0.277503790 C12 C 0.574687120 0.281508070 0.161429630 C13 C 0.314941100 0.089404790 0.137256620 C14 C 0.576218350 -0.022307760 0.088489620 C15 C 0.447688960 0.199969000 0.104185630 C16 C 0.517536540 0.208987470 0.145586520 C17 C 0.082535700 0.087327910 0.138367980 C18 C 0.519914210 0.131841990 0.168424100 C19 C 0.201913070 0.049795120 0.149239570 C20 C 0.518495290 0.050192870 0.104217470 C21 C -0.046608290 0.204289340 0.103973920 C22 C 0.572023100 0.130599570 0.042760110 C23 C 0.195844940 0.203068960 0.103820240 C24 C 0.312446680 0.166526840 0.114401510 C25 C 0.078698080 0.164112650 0.115616750 C26 C -0.150157200 0.083970080 0.139849520 C27 C 0.750326210 -0.017804090 -0.029818690 C28 C 0.756875850 0.347633730 0.257550940 C29 C -0.160627990 0.157666060 0.118027000 N1 N 0.692310190 -0.090554550 0.032234590 N2 N 0.697481670 0.200358050 0.260999990 N3 N -0.032905520 0.049132120 0.149930430 H1 H 0.454010640 -0.001480650 0.163884560 H2 H 0.693419810 -0.145131900 0.048817500 H3 H 0.580700510 0.068553950 0.224112970 H4 H 0.698582570 0.145026650 0.276989850 H5 H 0.575060890 0.341937620 0.144940500 H6 H 0.578059110 -0.081564080 0.106064740 H7 H 0.445830160 0.259381420 0.086577890 H8 H 0.203810760 -0.009477920 0.166800870 H9 H 0.572330690 0.188393630 0.024198710 H10 H 0.189603290 0.262127920 0.086324370 H11 H -0.029931340 -0.005807820 0.166208040 H12 H -0.254815640 0.183611680 0.110529050 H13 H 0.803240020 0.402678520 0.271425640 H14 H 0.795661750 -0.018727070 -0.059954920 H15 H 0.798984710 0.262264670 0.307592070 H16 H 0.791602110 -0.149043500 -0.015848820 H17 H -0.233748060 0.048446890 0.150550970 O1 O 0.691319930 0.128032710 -0.036493860 O2 O -0.051987920 0.271202370 0.084136890 O3 O 0.696633320 0.426215800 0.197988450 #END data_TH1_00953 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 11.0336 _cell_length_b 24.0412 _cell_length_c 15.8873 _cell_angle_alpha 90.0 _cell_angle_beta 45.2679 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.718094460 0.948057090 0.386411660 C2 C 0.703334610 0.723905620 0.258915760 C3 C 1.142784750 1.014741050 0.038683970 C4 C 0.546899260 0.867515430 0.402365800 C5 C 0.548440620 0.812876580 0.369366660 C6 C 1.117236210 1.115228650 -0.035449060 C7 C 1.012458070 0.944730580 0.190450090 C8 C 1.294332480 1.035239620 -0.082378440 C9 C 0.700154970 0.781565090 0.294310280 C10 C 0.989352180 1.045147030 0.114729890 C11 C 0.397924180 0.736300730 0.379915640 C12 C 0.850734550 0.805546990 0.252480810 C13 C 0.792412480 0.939540590 0.438036920 C14 C 0.846449110 1.025317170 0.229357680 C15 C 1.000198040 0.891062020 0.247566670 C16 C 0.849471670 0.858869410 0.284591200 C17 C 0.808770990 0.947359380 0.580512480 C18 C 0.696246750 0.889861460 0.360027100 C19 C 0.723758950 0.958877850 0.545817650 C20 C 0.859140800 0.975673440 0.265936130 C21 C 1.052278060 0.904166260 0.541911200 C22 C 1.151805620 0.964150390 0.078603020 C23 C 1.028483840 0.897371590 0.396656530 C24 C 0.945692010 0.908576290 0.362645610 C25 C 0.961495610 0.916570570 0.506271080 C26 C 0.822649840 0.955708390 0.724418760 C27 C 1.268423680 1.088051030 -0.112910470 C28 C 0.539340200 0.703975550 0.308092910 C29 C 0.969832610 0.926362620 0.657262490 N1 N 0.980857480 1.094918560 0.075196730 N2 N 0.400462290 0.789170350 0.410369050 N3 N 0.743160180 0.966204010 0.688328310 H1 H 0.599839270 0.971949990 0.444610510 H2 H 0.870945990 1.116607060 0.129758240 H3 H 0.429137190 0.891329580 0.460331440 H4 H 0.292055030 0.811651250 0.464058830 H5 H 0.965400620 0.780362500 0.194841590 H6 H 0.728631530 1.049102110 0.287358640 H7 H 1.118276960 0.867206640 0.189448150 H8 H 0.605971680 0.982678970 0.603763680 H9 H 1.271730810 0.941736260 0.017939360 H10 H 1.146255820 0.873791510 0.341533760 H11 H 0.633866650 0.988227050 0.741309460 H12 H 1.029655250 0.918755140 0.688278270 H13 H 0.533217810 0.662302360 0.285618500 H14 H 1.373962920 1.105200530 -0.199846330 H15 H 0.274995310 0.722212240 0.417296430 H16 H 1.095596050 1.154497950 -0.056545730 H17 H 0.759539530 0.972520920 0.810326060 O1 O 1.429226950 1.009329790 -0.150011720 O2 O 1.185602840 0.877405990 0.478414000 O3 O 0.834326710 0.695940160 0.193528890 #END data_TH1_00954 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 3/4-y,1/4+x,1/4+z 3 -x,1/2-y,+z 4 1/4+y,1/4-x,1/4+z 5 1/2+x,1/2+y,1/2+z 6 1/4-y,3/4+x,3/4+z 7 1/2-x,-y,1/2+z 8 3/4+y,3/4-x,3/4+z 9 -x,-y,-z 10 1/4+y,3/4-x,3/4-z 11 +x,1/2+y,-z 12 3/4-y,3/4+x,3/4-z 13 1/2-x,1/2-y,1/2-z 14 3/4+y,1/4-x,1/4-z 15 1/2+x,+y,1/2-z 16 1/4-y,1/4+x,1/4-z _cell_length_a 22.4118 _cell_length_b 22.4118 _cell_length_c 27.0922 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.080632580 -0.041516790 0.305626550 C2 C 0.163831960 0.196783910 0.352799350 C3 C -0.090636790 0.001078480 0.242079350 C4 C 0.163547620 0.038735790 0.300475070 C5 C 0.182185270 0.096993350 0.312655090 C6 C -0.125274200 -0.044356730 0.150686770 C7 C -0.016771110 0.008339030 0.306720820 C8 C -0.150333890 0.017621100 0.222417640 C9 C 0.144659950 0.135258500 0.339735750 C10 C -0.052198090 -0.036664310 0.215376690 C11 C 0.257099570 0.173716760 0.309362090 C12 C 0.088137370 0.114586020 0.354542820 C13 C 0.064347810 -0.066797820 0.356229000 C14 C 0.004309860 -0.052064800 0.234380210 C15 C 0.010426480 0.028332540 0.355707810 C16 C 0.069871420 0.057741570 0.342686660 C17 C 0.064036350 -0.137322650 0.422958510 C18 C 0.107991730 0.019764900 0.315477820 C19 C 0.083281820 -0.120452900 0.375414800 C20 C 0.021398310 -0.029607850 0.279531150 C21 C 0.005464890 -0.117282090 0.500637820 C22 C -0.071908700 0.023320180 0.288116270 C23 C 0.007466950 -0.045406490 0.429859270 C24 C 0.026202920 -0.028870050 0.383461320 C25 C 0.026051980 -0.099965510 0.450464790 C26 C 0.064341990 -0.208576680 0.489330210 C27 C -0.164347300 -0.008309720 0.174464190 C28 C 0.223220620 0.212727870 0.335293290 C29 C 0.027845130 -0.174751680 0.517699660 N1 N -0.070750760 -0.058481770 0.170081040 N2 N 0.237778780 0.117466050 0.298123950 N3 N 0.082248010 -0.190990810 0.443330000 H1 H 0.110061700 -0.070796260 0.284630720 H2 H -0.043175180 -0.085481410 0.151037880 H3 H 0.192846560 0.009557430 0.279560870 H4 H 0.264554580 0.090011730 0.278747550 H5 H 0.060307020 0.145129650 0.375338850 H6 H 0.033638460 -0.081227780 0.213479720 H7 H -0.018959840 0.057569620 0.376668450 H8 H 0.112592240 -0.149608920 0.354490320 H9 H -0.102534010 0.052264070 0.307757940 H10 H -0.021773110 -0.017657220 0.451970110 H11 H 0.109426590 -0.217651830 0.423582760 H12 H 0.014463150 -0.189901480 0.553949930 H13 H 0.239766860 0.256934750 0.343600070 H14 H -0.207157610 0.002037070 0.158147020 H15 H 0.301319600 0.184756040 0.296059210 H16 H -0.134896770 -0.064029820 0.115045700 H17 H 0.081414470 -0.251382260 0.501377360 O1 O -0.184483470 0.050478230 0.245132080 O2 O -0.027669510 -0.085337610 0.525197040 O3 O 0.131756400 0.230827090 0.376371330 #END data_TH1_00955 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,+y,1/2-z 4 1/2-x,1/2-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,-y,1/2+z 8 1/2+x,1/2+y,1/2-z _cell_length_a 14.6974 _cell_length_b 10.4743 _cell_length_c 34.7649 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.300247930 0.065285330 0.122225980 C2 C 0.332979040 0.420431390 -0.005006440 C3 C 0.321324560 0.327825510 0.217415470 C4 C 0.237948610 0.152997020 0.057744220 C5 C 0.248216330 0.240811670 0.027311880 C6 C 0.194252780 0.327860060 0.276939850 C7 C 0.374497920 0.239765550 0.157266890 C8 C 0.332830470 0.420985230 0.249323430 C9 C 0.321445430 0.327396890 0.026932950 C10 C 0.248094240 0.241242150 0.217054870 C11 C 0.194412800 0.327219160 -0.032606750 C12 C 0.384467250 0.325228580 0.057399430 C13 C 0.392641050 -0.001524600 0.122256110 C14 C 0.237858070 0.153302320 0.186653780 C15 C 0.436190910 0.224333990 0.122209000 C16 C 0.374552060 0.239592180 0.087126040 C17 C 0.497063770 -0.177856660 0.122333870 C18 C 0.300709130 0.153147110 0.087154850 C19 C 0.407012010 -0.131439100 0.122298320 C20 C 0.300653160 0.153324580 0.157255810 C21 C 0.666515130 -0.140722410 0.122361700 C22 C 0.384382170 0.325524760 0.186963420 C23 C 0.554381080 0.039356700 0.122279650 C24 C 0.466536650 0.084832730 0.122246940 C25 C 0.571255110 -0.092891710 0.122324360 C26 C 0.600418460 -0.355858410 0.122419930 C27 C 0.263063090 0.413593950 0.279033040 C28 C 0.263222710 0.412948830 -0.034718440 C29 C 0.674733140 -0.279390750 0.122413810 N1 N 0.186145910 0.243735680 0.247061960 N2 N 0.186292310 0.243190230 -0.002704990 N3 N 0.513878810 -0.307953040 0.122381870 H1 H 0.243258750 -0.001383090 0.122233890 H2 H 0.133800170 0.181695810 0.246745600 H3 H 0.181191430 0.086576560 0.057763920 H4 H 0.133944110 0.181155320 -0.002373900 H5 H 0.440073590 0.393112740 0.056262460 H6 H 0.181103090 0.086877990 0.186649490 H7 H 0.493089640 0.290908780 0.122202490 H8 H 0.350231300 -0.197819960 0.122308770 H9 H 0.439995890 0.393399220 0.188089060 H10 H 0.612954560 0.102249000 0.122276440 H11 H 0.460690400 -0.368574460 0.122389030 H12 H 0.742329890 -0.320201130 0.122448270 H13 H 0.267779980 0.478196970 -0.058753800 H14 H 0.267607210 0.478921280 0.303049200 H15 H 0.141983740 0.320233300 -0.054402520 H16 H 0.141809170 0.320951440 0.298731690 H17 H 0.605176150 -0.459056430 0.122457630 O1 O 0.396204130 0.497263820 0.250155160 O2 O 0.732112910 -0.068188140 0.122366100 O3 O 0.396348700 0.496714590 -0.005853680 #END data_TH1_00956 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 -x,-y,-z 4 +x,-y,1/2+z _cell_length_a 14.2938 _cell_length_b 10.9695 _cell_length_c 28.8498 _cell_angle_alpha 90.0 _cell_angle_beta 133.3393 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.289293500 0.617984330 0.203019470 C2 C -0.234127640 0.449626180 -0.002118500 C3 C 0.266492940 0.732589690 0.338067190 C4 C 0.132867970 0.448660800 0.122685790 C5 C 0.004295890 0.410986630 0.072888720 C6 C 0.445808870 0.654926320 0.464529190 C7 C 0.189115650 0.730965000 0.232814780 C8 C 0.252752030 0.775739620 0.382005920 C9 C -0.098154430 0.488357640 0.050371320 C10 C 0.367525850 0.654268010 0.359468120 C11 C -0.146789520 0.257982040 -0.002985570 C12 C -0.070577580 0.604124420 0.078266800 C13 C 0.291312680 0.738448040 0.177148000 C14 C 0.379637280 0.613932980 0.317387120 C15 C 0.101668980 0.762710100 0.162271690 C16 C 0.054849090 0.641045720 0.126874710 C17 C 0.368303180 0.887361580 0.148988420 C18 C 0.156840500 0.562463700 0.149038630 C19 C 0.380163670 0.772299780 0.174383050 C20 C 0.291028530 0.652329020 0.254918930 C21 C 0.253777120 1.088133270 0.099891710 C22 C 0.177449370 0.770244190 0.273954970 C23 C 0.177968470 0.929393840 0.130226300 C24 C 0.189396770 0.817130180 0.154999470 C25 C 0.267265190 0.966577320 0.126768270 C26 C 0.447094330 1.035201510 0.121165490 C27 C 0.350995590 0.730220240 0.447025370 C28 C -0.249654670 0.327880170 -0.026839420 C29 C 0.352288770 1.115642280 0.099000500 N1 N 0.455004160 0.617362940 0.422587170 N2 N -0.023139520 0.297101090 0.045354180 N3 N 0.456043680 0.924206510 0.145530680 H1 H 0.367944660 0.557313410 0.220102640 H2 H 0.527221680 0.561321470 0.437797750 H3 H 0.211238950 0.388255000 0.139717510 H4 H 0.050315900 0.241886830 0.061543230 H5 H -0.151580710 0.661516900 0.059864280 H6 H 0.457964020 0.553499540 0.334381980 H7 H 0.023136300 0.823284960 0.145217600 H8 H 0.458499740 0.711848610 0.191407180 H9 H 0.100784030 0.830550280 0.258967390 H10 H 0.101306930 0.992467340 0.112732300 H11 H 0.528264190 0.867379850 0.161458070 H12 H 0.347817380 1.202774820 0.080009940 H13 H -0.346334480 0.294336990 -0.065105400 H14 H 0.346314970 0.758312210 0.481329450 H15 H -0.156425100 0.167336710 -0.020742940 H16 H 0.519623260 0.620186480 0.512600940 H17 H 0.521103470 1.054026060 0.120891500 O1 O 0.165314870 0.844016120 0.364256740 O2 O 0.166383270 1.158516290 0.080290690 O3 O -0.324782510 0.515742740 -0.022402140 #END data_TH1_00957 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 -x,-y,-z 4 +x,-y,1/2+z _cell_length_a 6.9196 _cell_length_b 14.9865 _cell_length_c 40.3304 _cell_angle_alpha 90.0 _cell_angle_beta 118.2462 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.067760180 0.381285090 0.117908300 C2 C -0.129996160 0.676159370 0.190045940 C3 C -0.519140750 0.381316940 0.010484750 C4 C 0.185310050 0.530771930 0.154334210 C5 C 0.131256840 0.601307880 0.171590980 C6 C -0.498868040 0.381376620 -0.056918330 C7 C -0.331914950 0.381286720 0.078470000 C8 C -0.728081220 0.381306720 -0.025512130 C9 C -0.071194260 0.602137690 0.171931640 C10 C -0.314952990 0.381346980 0.010770270 C11 C 0.229048980 0.740270520 0.205432340 C12 C -0.219434710 0.531483040 0.154779470 C13 C 0.036905610 0.299944060 0.137750460 C14 C -0.117847460 0.381342700 0.045071710 C15 C -0.307518580 0.381244220 0.118149450 C16 C -0.166961060 0.462586490 0.137922190 C17 C 0.131226890 0.161117280 0.171502740 C18 C 0.036906570 0.462562070 0.137780380 C19 C 0.185294090 0.231716150 0.154276240 C20 C -0.127956480 0.381311520 0.078361300 C21 C -0.130051350 0.086151050 0.189921270 C22 C -0.524125070 0.381287040 0.044964260 C23 C -0.219447690 0.230918990 0.154720570 C24 C -0.166962060 0.299876260 0.137892540 C25 C -0.071227160 0.160242050 0.171841530 C26 C 0.229016170 0.022086150 0.205293560 C27 C -0.700465840 0.381345580 -0.059166220 C28 C 0.037336680 0.745118180 0.206747360 C29 C 0.037295510 0.017191850 0.206603660 N1 N -0.310568660 0.381379420 -0.023205860 N2 N 0.276787520 0.670941130 0.188485140 N3 N 0.276754260 0.091468480 0.188370470 H1 H 0.225071410 0.381304550 0.117805760 H2 H -0.164284200 0.381399560 -0.022935300 H3 H 0.341983140 0.530766680 0.154224690 H4 H 0.421547470 0.670213450 0.188206250 H5 H -0.373909180 0.534091210 0.155516910 H6 H 0.038884220 0.381362330 0.044983270 H7 H -0.464599020 0.381228840 0.118249300 H8 H 0.341967800 0.231752830 0.154166950 H9 H -0.683912500 0.381260560 0.043786840 H10 H -0.373924470 0.228277720 0.155456290 H11 H 0.421521780 0.092230590 0.188094540 H12 H 0.004344640 -0.038584270 0.220200610 H13 H 0.004390560 0.800851240 0.220365330 H14 H -0.846396640 0.381351080 -0.086269610 H15 H 0.355304370 0.790845410 0.217684680 H16 H -0.475104830 0.381404880 -0.081605330 H17 H 0.355271490 -0.028493650 0.217528270 O1 O -0.907736850 0.381304420 -0.026351550 O2 O -0.305764880 0.084159340 0.190501800 O3 O -0.305707850 0.678110110 0.190627940 #END data_TH1_00958 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 10.9609 _cell_length_b 16.8606 _cell_length_c 28.8635 _cell_angle_alpha 90.0 _cell_angle_beta 146.7225 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.769981250 0.526132250 0.266464240 C2 C 1.277141220 0.818308180 0.418844340 C3 C 0.118640700 0.615732740 0.025349530 C4 C 1.110945090 0.603352340 0.343581350 C5 C 1.229649100 0.675436310 0.380027950 C6 C -0.139397520 0.545744610 -0.125598470 C7 C 0.459439820 0.618869550 0.177782650 C8 C -0.104398010 0.649733680 -0.055456440 C9 C 1.153357800 0.741982570 0.380587850 C10 C 0.198948290 0.549678200 0.026167300 C11 C 1.542078260 0.750931450 0.451660760 C12 C 0.956529850 0.735656800 0.344201630 C13 C 0.753785060 0.510684520 0.313364600 C14 C 0.410694830 0.517918890 0.103166040 C15 C 0.625419690 0.648263130 0.266676190 C16 C 0.840453220 0.665351750 0.308598280 C17 C 0.782672840 0.436459800 0.393286990 C18 C 0.918895380 0.598969510 0.308460360 C19 C 0.807288870 0.440997420 0.352593710 C20 C 0.538097740 0.552515670 0.177717460 C21 C 0.678006710 0.497995520 0.436601730 C22 C 0.252726570 0.649785060 0.102570500 C23 C 0.651340800 0.572481470 0.353258010 C24 C 0.675250410 0.577017000 0.313505970 C25 C 0.704643140 0.502079890 0.393894850 C26 C 0.812849720 0.361033700 0.473305000 C27 C -0.226445250 0.609110330 -0.130809110 C28 C 1.477870890 0.817086330 0.454289610 C29 C 0.738735470 0.421899420 0.476220600 N1 N 0.066618680 0.516295940 -0.049926810 N2 N 1.423372230 0.681845280 0.415865120 N3 N 0.834975210 0.367252910 0.433322890 H1 H 0.830575840 0.474936700 0.266372030 H2 H 0.124411800 0.469034420 -0.049193060 H3 H 1.171239820 0.552344160 0.343473760 H4 H 1.477647690 0.634156130 0.415389810 H5 H 0.902205970 0.787954290 0.345637950 H6 H 0.471120620 0.466925000 0.103104910 H7 H 0.564907980 0.699383370 0.266762400 H8 H 0.867627250 0.390012010 0.352485330 H9 H 0.186114470 0.700576700 0.099793950 H10 H 0.591683210 0.621929090 0.354850990 H11 H 0.890776810 0.320372640 0.432808670 H12 H 0.723022690 0.415130110 0.508350120 H13 H 1.575379830 0.870854240 0.483057330 H14 H -0.389951520 0.631018070 -0.191641350 H15 H 1.690677550 0.748890920 0.477667310 H16 H -0.227566700 0.514806100 -0.180870460 H17 H 0.858748040 0.304077240 0.502364360 O1 O -0.177353510 0.707311630 -0.057494130 O2 O 0.610163690 0.554549320 0.437808610 O3 O 1.213304680 0.877002440 0.419933980 #END data_TH1_00959 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,+y,1/2-z 4 1/2-x,1/2-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,-y,1/2+z 8 1/2+x,1/2+y,1/2-z _cell_length_a 11.3505 _cell_length_b 36.1425 _cell_length_c 13.4992 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.059800890 0.873958740 0.110274490 C2 C 0.326604510 0.996170920 -0.054580560 C3 C 0.233994620 0.782604920 -0.034097070 C4 C 0.180304740 0.933938320 0.137734260 C5 C 0.244587500 0.963230390 0.094864520 C6 C 0.316701850 0.721998390 0.073017530 C7 C 0.136369900 0.841979920 -0.036460940 C8 C 0.293182920 0.752093010 -0.088723260 C9 C 0.259008540 0.965409440 -0.008528370 C10 C 0.219674610 0.781135530 0.069395100 C11 C 0.357419870 1.019066590 0.114577480 C12 C 0.208326430 0.937903760 -0.068759060 C13 C -0.057484720 0.876609940 0.055223540 C14 C 0.163394460 0.810224600 0.120431950 C15 C 0.085181670 0.877348910 -0.081032720 C16 C 0.145561900 0.909293820 -0.027047910 C17 C -0.267595420 0.879787530 0.036218250 C18 C 0.131733170 0.907433620 0.076887730 C19 C -0.167663800 0.877250840 0.097890660 C20 C 0.122550970 0.840157950 0.067479950 C21 C -0.359889520 0.884322900 -0.133185390 C22 C 0.191317860 0.813562180 -0.086150010 C23 C -0.141396490 0.880929780 -0.108801150 C24 C -0.043763680 0.878452940 -0.048724830 C25 C -0.255156200 0.881642040 -0.067401070 C26 C -0.478229770 0.882931590 0.018894990 C27 C 0.333289530 0.721685810 -0.026338930 C28 C 0.374565950 1.022789320 0.015785970 C29 C -0.472414680 0.884805010 -0.081194060 N1 N 0.261767900 0.750635280 0.120420210 N2 N 0.294588340 0.990334200 0.153950560 N3 N -0.379658270 0.880490240 0.076748830 H1 H 0.049166170 0.872536760 0.190470010 H2 H 0.251424850 0.749641510 0.194469230 H3 H 0.169693720 0.932510820 0.217611780 H4 H 0.284164430 0.988718990 0.227913040 H5 H 0.221033220 0.940368690 -0.148072120 H6 H 0.152782080 0.808820200 0.200312370 H7 H 0.095808700 0.878767270 -0.161106390 H8 H -0.178226360 0.875831480 0.177773770 H9 H 0.203709860 0.813855960 -0.165768400 H10 H -0.134796740 0.882399040 -0.188813620 H11 H -0.388352540 0.879159770 0.150909770 H12 H -0.552018540 0.886714930 -0.124931100 H13 H 0.424710260 1.045835810 -0.013094280 H14 H 0.377089160 0.698618210 -0.061672490 H15 H 0.392348720 1.038561840 0.167977240 H16 H 0.345881470 0.699663370 0.120563550 H17 H -0.561003030 0.883254180 0.058817670 O1 O 0.306543840 0.752862940 -0.178933470 O2 O -0.350884350 0.885956040 -0.223694340 O3 O 0.340195980 0.998551980 -0.144564410 #END data_TH1_00960 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,-y,1/2-z 3 -x,1/2+y,1/2-z 4 1/2-x,1/2-y,+z 5 -x,-y,-z 6 1/2-x,+y,1/2+z 7 +x,1/2-y,1/2+z 8 1/2+x,1/2+y,-z _cell_length_a 36.097 _cell_length_b 6.9181 _cell_length_c 29.764 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.614875370 0.989856290 0.693415160 C2 C 0.685082200 1.386987830 0.544432190 C3 C 0.508591770 1.274954650 0.693075450 C4 C 0.650744580 0.972939100 0.618157060 C5 C 0.667526500 1.074688020 0.582510980 C6 C 0.442651570 1.065252330 0.693321170 C7 C 0.575501130 1.278760740 0.693068470 C8 C 0.472953270 1.382765420 0.692957000 C9 C 0.667470320 1.278119550 0.581842390 C10 C 0.509264160 1.071536010 0.693310920 C11 C 0.700828680 1.070389160 0.512537160 C12 C 0.650401570 1.378992280 0.617298500 C13 C 0.634246270 1.077413630 0.734258950 C14 C 0.543220270 0.970797510 0.693428380 C15 C 0.614389300 1.365873710 0.692972300 C16 C 0.634007520 1.279927040 0.652115700 C17 C 0.667479460 1.079527620 0.804149690 C18 C 0.634261000 1.075628300 0.652379790 C19 C 0.650714590 0.976228220 0.768733490 C20 C 0.575787180 1.074463620 0.693307770 C21 C 0.685012870 1.393471680 0.841505050 C22 C 0.542333340 1.376839310 0.692956070 C23 C 0.650370800 1.382293140 0.768634370 C24 C 0.633993070 1.281714250 0.734041310 C25 C 0.667421610 1.282976510 0.804339590 C26 C 0.700757090 1.078283770 0.874147430 C27 C 0.440063250 1.260565670 0.693096690 C28 C 0.701746600 1.265772350 0.509855150 C29 C 0.701671030 1.273773380 0.876370570 N1 N 0.476014200 0.971666110 0.693426400 N2 N 0.684337560 0.975812100 0.547566780 N3 N 0.684277140 0.982181150 0.839334850 H1 H 0.615077680 0.832231280 0.693599630 H2 H 0.476560510 0.826118170 0.693595550 H3 H 0.650938860 0.815933040 0.618353210 H4 H 0.684343180 0.830253420 0.548112620 H5 H 0.650825950 1.535534130 0.615792150 H6 H 0.543435270 0.813791760 0.693612000 H7 H 0.614184780 1.523260230 0.692786080 H8 H 0.650909080 0.819221700 0.768908540 H9 H 0.540873310 1.533343830 0.692776850 H10 H 0.650793980 1.538892820 0.769771140 H11 H 0.684285530 0.836606070 0.839130570 H12 H 0.714922360 1.345582520 0.904362950 H13 H 0.715008510 1.336354550 0.481701970 H14 H 0.413251610 1.330350160 0.693014900 H15 H 0.713060630 0.977965600 0.487182440 H16 H 0.418531770 0.972106050 0.693428080 H17 H 0.712980810 0.986972950 0.899724740 O1 O 0.471785890 1.560090990 0.692739860 O2 O 0.685243200 1.570867930 0.842289160 O3 O 0.685313620 1.564341030 0.543231250 #END data_TH1_00961 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 1/2-x,1/2+y,-z 4 -x,-y,+z _cell_length_a 18.0912 _cell_length_b 25.5847 _cell_length_c 6.9219 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.447654370 0.186848960 0.253025890 C2 C 0.690899940 0.087192670 0.655662380 C3 C 0.448252850 0.336909610 0.537193960 C4 C 0.571203840 0.135853130 0.239021590 C5 C 0.629382600 0.112034230 0.342083520 C6 C 0.449079180 0.429862710 0.327127980 C7 C 0.447667610 0.242510770 0.541484640 C8 C 0.448422900 0.387231920 0.644685690 C9 C 0.629848420 0.112188770 0.545417350 C10 C 0.448494170 0.335883510 0.333892730 C11 C 0.744221820 0.064691900 0.340485910 C12 C 0.571352590 0.136489760 0.644861320 C13 C 0.380018030 0.159760630 0.339238260 C14 C 0.448318370 0.287937560 0.233456850 C15 C 0.447214140 0.187677880 0.628832060 C16 C 0.514525700 0.159758260 0.544513410 C17 C 0.264740790 0.113229050 0.339139120 C18 C 0.514726370 0.159322960 0.340328530 C19 C 0.323474240 0.136662120 0.237022450 C20 C 0.447908760 0.242029410 0.337302490 C21 C 0.202153300 0.088803020 0.651712900 C22 C 0.447836470 0.289343510 0.639267690 C23 C 0.322373570 0.137303680 0.642847240 C24 C 0.379740990 0.160195770 0.543423380 C25 C 0.263794210 0.113390310 0.542460120 C26 C 0.149297560 0.066634030 0.335680680 C27 C 0.448861810 0.433588870 0.522314400 C28 C 0.748016560 0.063458760 0.535853920 C29 C 0.145022350 0.065431470 0.530982830 N1 N 0.448906380 0.382756770 0.233836250 N2 N 0.687032310 0.088100180 0.244615330 N3 N 0.207013040 0.089670960 0.240737400 H1 H 0.447840840 0.186503500 0.095489450 H2 H 0.449077360 0.381930570 0.088372780 H3 H 0.571369250 0.135519330 0.082103290 H4 H 0.686588350 0.088038750 0.099123940 H5 H 0.573338710 0.135943890 0.801366200 H6 H 0.448504220 0.287574430 0.076539450 H7 H 0.447031320 0.188026350 0.786130190 H8 H 0.323674380 0.136327890 0.080104420 H9 H 0.447655860 0.291463010 0.795674970 H10 H 0.320011200 0.136772970 0.799317110 H11 H 0.207803170 0.089601780 0.095255990 H12 H 0.098631070 0.046905670 0.601863010 H13 H 0.793996440 0.044632150 0.607478980 H14 H 0.449013010 0.471443120 0.591865350 H15 H 0.786115330 0.047269640 0.249096260 H16 H 0.449404700 0.463857070 0.233857840 H17 H 0.107397260 0.049482670 0.243615060 O1 O 0.448237170 0.388946410 0.821905110 O2 O 0.200307900 0.088550620 0.828977960 O3 O 0.692320370 0.086928640 0.832954110 #END data_TH1_00962 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 13.0074 _cell_length_b 19.3716 _cell_length_c 21.3417 _cell_angle_alpha 90.0 _cell_angle_beta 80.7007 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.198499940 0.597805390 0.304542990 C2 C -0.138578570 0.573161410 0.517294290 C3 C 0.454536670 0.636338510 0.405493160 C4 C 0.041016120 0.528876820 0.362950500 C5 C -0.040021030 0.524726720 0.415373120 C6 C 0.638372750 0.560095480 0.380725930 C7 C 0.281501950 0.659558840 0.383382980 C8 C 0.539608930 0.652433230 0.442094590 C9 C -0.053399870 0.576974730 0.461808400 C10 C 0.465943960 0.583858680 0.359278110 C11 C -0.187048910 0.463596800 0.472267010 C12 C 0.015324930 0.633571570 0.455244120 C13 C 0.178689910 0.668519940 0.277137090 C14 C 0.384765630 0.569044500 0.324845930 C15 C 0.175452610 0.695057680 0.389718690 C16 C 0.094463600 0.637707050 0.404112750 C17 C 0.153963130 0.751109330 0.196989370 C18 C 0.107033690 0.584888030 0.357815270 C19 C 0.172799530 0.682677110 0.214585010 C20 C 0.293966120 0.606725850 0.337099230 C21 C 0.121444010 0.876589910 0.224585720 C22 C 0.360818130 0.673947880 0.416941240 C23 C 0.147774910 0.788146110 0.306129470 C24 C 0.166159630 0.721386730 0.323388910 C25 C 0.141339600 0.804233360 0.242578980 C26 C 0.129428940 0.832948280 0.115965220 C27 C 0.632438300 0.609840220 0.425764950 C28 C -0.204195260 0.512028650 0.518551570 C29 C 0.116583320 0.886389110 0.157417520 N1 N 0.558261420 0.546933110 0.348118240 N2 N -0.107758890 0.469083910 0.421968050 N3 N 0.147600650 0.767096950 0.134483900 H1 H 0.208163990 0.557035950 0.268839340 H2 H 0.566255590 0.509405660 0.315027890 H3 H 0.050671790 0.488277640 0.327377240 H4 H -0.098037720 0.431756610 0.388687900 H5 H 0.002953330 0.672924630 0.491798060 H6 H 0.394356760 0.528439560 0.289278030 H7 H 0.165807890 0.735762530 0.425371230 H8 H 0.182436180 0.642056460 0.179032470 H9 H 0.354477830 0.714013030 0.452819530 H10 H 0.137718300 0.830198670 0.340079350 H11 H 0.156658530 0.729004330 0.101941970 H12 H 0.102319340 0.937916810 0.141297550 H13 H -0.267595870 0.506208370 0.557752840 H14 H 0.697166690 0.619008860 0.450746890 H15 H -0.234970960 0.417852390 0.472388900 H16 H 0.706677350 0.527945470 0.367951930 H17 H 0.126077230 0.839227050 0.065902330 O1 O 0.531155510 0.697976100 0.482592820 O2 O 0.110253770 0.923632750 0.263628410 O3 O -0.151507900 0.618177010 0.558292720 #END data_TH1_00963 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,1/2+y,1/2-z 4 1/2-x,-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,1/2-y,1/2+z 8 1/2+x,+y,1/2-z _cell_length_a 28.8704 _cell_length_b 30.9171 _cell_length_c 6.9319 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.870531180 0.401041630 0.802774660 C2 C 0.717415520 0.318303620 1.199145230 C3 C 0.985220160 0.338697940 1.088772020 C4 C 0.792826460 0.359352850 0.785903510 C5 C 0.756206420 0.339551430 0.887457080 C6 C 1.056750880 0.300166360 0.880399310 C7 C 0.912838930 0.377871920 1.091646250 C8 C 1.023670350 0.317796750 1.196859790 C9 C 0.755848010 0.339084080 1.090486130 C10 C 0.984688080 0.339165350 0.885750270 C11 C 0.684006060 0.300768320 0.883178810 C12 C 0.792606910 0.358681290 1.191153260 C13 C 0.870663500 0.446454660 0.889613390 C14 C 0.948054660 0.359084890 0.784743840 C15 C 0.870692150 0.400614480 1.178048030 C16 C 0.828377850 0.378021070 1.092278240 C17 C 0.870849960 0.524125740 0.890792640 C18 C 0.828314010 0.378266490 0.888383730 C19 C 0.870710620 0.484749700 0.788170780 C20 C 0.912727020 0.378115760 0.887753070 C21 C 0.871084500 0.565693650 1.203613200 C22 C 0.948623180 0.358416570 1.189987140 C23 C 0.870884560 0.484710230 1.193427150 C24 C 0.870751040 0.446248080 1.093509440 C25 C 0.870937220 0.524372480 1.093833220 C26 C 0.871044900 0.601909960 0.888619420 C27 C 1.059364060 0.298581420 1.075358390 C28 C 0.681555860 0.299189580 1.078175760 C29 C 0.871135090 0.604414360 1.083689550 N1 N 1.020750530 0.319732540 0.786539110 N2 N 0.719990220 0.320230880 0.788782860 N3 N 0.870906850 0.563207820 0.793171910 H1 H 0.870464650 0.401218850 0.645461570 H2 H 1.020299620 0.320105720 0.641274230 H3 H 0.792774430 0.359535470 0.629208170 H4 H 0.720318940 0.320601190 0.643512200 H5 H 0.791312470 0.357769380 1.347385620 H6 H 0.947973740 0.359269230 0.628048600 H7 H 0.870760240 0.400434340 1.335123160 H8 H 0.870647450 0.484914870 0.631475130 H9 H 0.950053280 0.357506600 1.346199320 H10 H 0.870957980 0.485999060 1.349699410 H11 H 0.870844730 0.562954970 0.647889910 H12 H 0.871248090 0.635530990 1.154982870 H13 H 0.652628780 0.283549040 1.148623170 H14 H 1.088298880 0.282856260 1.145373930 H15 H 0.657698870 0.286757370 0.790942550 H16 H 1.082930330 0.286076470 0.787772200 H17 H 0.871079710 0.630315250 0.797150240 O1 O 1.024756790 0.317039070 1.373847490 O2 O 0.871176650 0.566588360 1.380645380 O3 O 0.716480210 0.317545620 1.376147820 #END data_TH1_00964 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,+z 3 1/4-x,1/4+y,1/4+z 4 1/4+x,1/4-y,1/4+z 5 +x,1/2+y,1/2+z 6 -x,1/2-y,1/2+z 7 1/4-x,3/4+y,3/4+z 8 1/4+x,3/4-y,3/4+z 9 1/2+x,+y,1/2+z 10 1/2-x,-y,1/2+z 11 3/4-x,1/4+y,3/4+z 12 3/4+x,1/4-y,3/4+z 13 1/2+x,1/2+y,+z 14 1/2-x,1/2-y,+z 15 3/4-x,3/4+y,1/4+z 16 3/4+x,3/4-y,1/4+z _cell_length_a 50.793 _cell_length_b 35.664 _cell_length_c 6.9166 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.590999140 0.226262030 0.393257260 C2 C 0.691464160 0.225880740 0.791673670 C3 C 0.552774830 0.317433490 0.691913140 C4 C 0.641938280 0.226954120 0.376986810 C5 C 0.665968710 0.226838540 0.479043670 C6 C 0.528907090 0.376003600 0.490678310 C7 C 0.576913030 0.259088690 0.687157960 C8 C 0.539957470 0.347937110 0.804267470 C9 C 0.666245100 0.226013400 0.682482620 C10 C 0.552939390 0.317904780 0.488438350 C11 C 0.713311390 0.227459270 0.475349750 C12 C 0.642166350 0.225306890 0.783051230 C13 C 0.577347350 0.191585030 0.475476590 C14 C 0.565148950 0.288827920 0.383369990 C15 C 0.590971750 0.224734330 0.769282150 C16 C 0.618693800 0.225420060 0.683685460 C17 C 0.554047630 0.133011790 0.468478880 C18 C 0.618693000 0.226249400 0.479382390 C19 C 0.565902280 0.163208600 0.369810290 C20 C 0.576936490 0.259900120 0.482854060 C21 C 0.541448750 0.100125810 0.777511080 C22 C 0.564985810 0.287491340 0.789465770 C23 C 0.565746630 0.161240430 0.775833740 C24 C 0.577324800 0.190735780 0.679778270 C25 C 0.553889960 0.131824530 0.671875700 C26 C 0.530710580 0.074373610 0.458110960 C27 C 0.528047480 0.377243930 0.686294000 C28 C 0.714957310 0.226683250 0.670757540 C29 C 0.529878490 0.071523650 0.653284620 N1 N 0.540907300 0.347408580 0.392837390 N2 N 0.689695650 0.227541600 0.380468790 N3 N 0.542361810 0.104025540 0.366559090 H1 H 0.591010680 0.226904180 0.235629380 H2 H 0.541048250 0.347688650 0.247240890 H3 H 0.641940920 0.227594830 0.219977970 H4 H 0.689451360 0.228133560 0.234904540 H5 H 0.643048490 0.224684270 0.939607910 H6 H 0.565165390 0.289455840 0.226359680 H7 H 0.590960350 0.224096210 0.926672010 H8 H 0.565915640 0.163858050 0.212802410 H9 H 0.564518160 0.287949710 0.946133960 H10 H 0.565293840 0.159499460 0.932264630 H11 H 0.542497260 0.104932800 0.221030240 H12 H 0.520510960 0.047711980 0.721435790 H13 H 0.733941170 0.226640950 0.741584180 H14 H 0.518403270 0.400253800 0.759498810 H15 H 0.730543600 0.228057210 0.383144930 H16 H 0.520171390 0.397513850 0.400631850 H17 H 0.522224550 0.053408130 0.363478660 O1 O 0.539610340 0.348037990 0.981717170 O2 O 0.541100270 0.098583940 0.954783000 O3 O 0.692118310 0.225178640 0.969040410 #END data_TH1_00965 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 15.2781 _cell_length_b 16.4555 _cell_length_c 24.0474 _cell_angle_alpha 90.0 _cell_angle_beta 103.7056 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.259636460 1.027060330 0.368264960 C2 C 0.038269530 1.038402170 0.136367130 C3 C 0.152108780 1.233629860 0.440363150 C4 C 0.154334730 0.953385840 0.282893210 C5 C 0.101164900 0.958559570 0.226429460 C6 C 0.097160620 1.221571180 0.542628980 C7 C 0.214215690 1.170064920 0.367693530 C8 C 0.115699750 1.307329840 0.462727570 C9 C 0.094130110 1.032214940 0.195933180 C10 C 0.158915520 1.159192800 0.469910200 C11 C 0.002888990 0.894257040 0.145411950 C12 C 0.140958430 1.100834350 0.222582210 C13 C 0.350691540 1.057815720 0.361141940 C14 C 0.193558290 1.089694190 0.448310980 C15 C 0.247744140 1.163918640 0.312827010 C16 C 0.192880710 1.095898610 0.277688500 C17 C 0.510755040 1.056707150 0.370730030 C18 C 0.199375620 1.021560910 0.307835980 C19 C 0.432603000 1.020063670 0.380925550 C20 C 0.220695010 1.095685420 0.397789460 C21 C 0.587256830 1.169959070 0.329787240 C22 C 0.180390570 1.237834400 0.388840400 C23 C 0.420629710 1.167847310 0.321110350 C24 C 0.344282690 1.132174020 0.331024260 C25 C 0.505305420 1.130743620 0.340794500 C26 C 0.671152590 1.054382310 0.380837380 C27 C 0.088821300 1.294928640 0.516353790 C28 C -0.006734940 0.963168340 0.113740710 C29 C 0.670590670 1.125468350 0.352362960 N1 N 0.131026820 1.155241200 0.520602340 N2 N 0.054986940 0.891138100 0.200097310 N3 N 0.594178190 1.020338720 0.390055130 H1 H 0.264618180 0.969690750 0.391505130 H2 H 0.135958990 1.101917770 0.541673680 H3 H 0.159313070 0.896253960 0.306058030 H4 H 0.060113000 0.838499330 0.221999270 H5 H 0.134146230 1.156627580 0.197962480 H6 H 0.198532740 1.032536870 0.471445200 H7 H 0.242763860 1.221202950 0.289623400 H8 H 0.437542530 0.962922240 0.404076390 H9 H 0.174280510 1.296020040 0.367124870 H10 H 0.418701410 1.224811650 0.298212150 H11 H 0.597920440 0.967365230 0.411465910 H12 H 0.732639230 1.150857090 0.345760350 H13 H -0.048445050 0.963695250 0.070585420 H14 H 0.061763390 1.346264820 0.534860430 H15 H -0.030000660 0.837792320 0.129331120 H16 H 0.077557440 1.211196010 0.582481380 H17 H 0.732388130 1.020469380 0.397913580 O1 O 0.109203590 1.372777670 0.437589200 O2 O 0.583909750 1.234511140 0.303787100 O3 O 0.031254660 1.102074670 0.109073860 #END data_TH1_00966 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,1/2+y,1/2-z 4 1/2-x,-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,1/2-y,1/2+z 8 1/2+x,+y,1/2-z _cell_length_a 27.9318 _cell_length_b 20.0382 _cell_length_c 10.3623 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.154544910 0.875759730 0.411693760 C2 C 0.156875460 0.941883350 -0.133137160 C3 C 0.272090970 0.736288080 0.424853470 C4 C 0.155774480 0.965661850 0.232156480 C5 C 0.156334300 0.979732550 0.098842950 C6 C 0.345661100 0.749337580 0.604855280 C7 C 0.197789280 0.776881430 0.335089570 C8 C 0.311480250 0.686366860 0.423855780 C9 C 0.156292090 0.927655480 0.007694980 C10 C 0.271684990 0.789108640 0.514380040 C11 C 0.157505020 1.060336340 -0.073080140 C12 C 0.155687150 0.861171610 0.051411590 C13 C 0.110571160 0.830832010 0.423346040 C14 C 0.234148080 0.836156620 0.514462170 C15 C 0.154459070 0.778598030 0.245194540 C16 C 0.155142230 0.847344490 0.181487750 C17 C 0.035569330 0.792202360 0.508505850 C18 C 0.155187860 0.900108300 0.272008110 C19 C 0.073727250 0.838258880 0.510469300 C20 C 0.197812240 0.829685910 0.425520280 C21 C -0.004984590 0.690524580 0.415963020 C22 C 0.234454210 0.731006800 0.335155750 C23 C 0.073226810 0.733126960 0.331131040 C24 C 0.110499920 0.778028860 0.332910750 C25 C 0.035060990 0.739398340 0.418947280 C26 C -0.039532430 0.754378660 0.595291210 C27 C 0.348207220 0.697413290 0.521456000 C28 C 0.157497130 1.012637580 -0.165690670 C29 C -0.042209740 0.702527980 0.511751180 N1 N 0.308773340 0.794177640 0.602532310 N2 N 0.156941770 1.045109810 0.055533270 N3 N -0.002036480 0.798244030 0.594817750 H1 H 0.154583120 0.916489620 0.481489300 H2 H 0.308410080 0.832011210 0.666504790 H3 H 0.155813830 1.006216890 0.301710520 H4 H 0.156973610 1.082293660 0.120921980 H5 H 0.155676040 0.822222020 -0.021185410 H6 H 0.234171240 0.876734970 0.583965510 H7 H 0.154424820 0.737929910 0.175504120 H8 H 0.073777870 0.878831900 0.579984040 H9 H 0.235812280 0.689780820 0.267520990 H10 H 0.071776260 0.691940560 0.263420220 H11 H -0.001598830 0.836064190 0.658816530 H12 H -0.072347160 0.668669730 0.514549500 H13 H 0.157953400 1.026283960 -0.266666100 H14 H 0.377862790 0.662778480 0.525727720 H15 H 0.157955470 1.113141720 -0.095402030 H16 H 0.372600400 0.758347880 0.678000400 H17 H -0.066836350 0.764091520 0.667105140 O1 O 0.312486040 0.639970590 0.346556030 O2 O -0.006076750 0.644137070 0.338652350 O3 O 0.156864170 0.897175730 -0.214117870 #END data_TH1_00967 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 20.267 _cell_length_b 11.3833 _cell_length_c 14.0002 _cell_angle_alpha 90.0 _cell_angle_beta 57.7749 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.257321130 0.340636500 0.752805790 C2 C -0.034929550 0.420533180 1.176608260 C3 C 0.399146000 0.222138880 0.878893820 C4 C 0.108235260 0.306689910 0.879121950 C5 C 0.038360200 0.328098150 0.983237860 C6 C 0.486117150 0.015715150 0.800387920 C7 C 0.310339560 0.359744500 0.873834920 C8 C 0.446747560 0.186616900 0.926106620 C9 C 0.038394040 0.397346890 1.066499230 C10 C 0.397710690 0.153567570 0.796363440 C11 C -0.100144940 0.300384290 1.105299300 C12 C 0.109250620 0.445081220 1.044471550 C13 C 0.287012050 0.465245680 0.712025310 C14 C 0.352370870 0.188103710 0.752170690 C15 C 0.258959510 0.468921430 0.905301450 C16 C 0.177505330 0.424275680 0.942905030 C17 C 0.337079220 0.627631850 0.582664110 C18 C 0.176660890 0.354585540 0.860009120 C19 C 0.311175750 0.510190870 0.606981300 C20 C 0.309418470 0.290087940 0.790981460 C21 C 0.365466050 0.821998590 0.639699700 C22 C 0.354628590 0.325902350 0.916867900 C23 C 0.313215470 0.649605620 0.770956450 C24 C 0.287918710 0.534999480 0.794837630 C25 C 0.338272100 0.698037300 0.664373460 C26 C 0.387217410 0.789092650 0.451749940 C27 C 0.490076170 0.077598840 0.879818730 C28 C -0.104150950 0.366130890 1.188875330 C29 C 0.389826300 0.861462070 0.526460800 N1 N 0.441578860 0.051496170 0.759160410 N2 N -0.031456160 0.281216710 1.005166600 N3 N 0.361779480 0.675529180 0.477845130 H1 H 0.256634680 0.286855460 0.688882490 H2 H 0.440466190 0.002566540 0.700101500 H3 H 0.107577800 0.253121950 0.815427860 H4 H -0.031343590 0.231688320 0.945472590 H5 H 0.107319540 0.497987730 1.110296910 H6 H 0.351669010 0.134561260 0.688497430 H7 H 0.259645520 0.522613220 0.969131980 H8 H 0.310489580 0.456594840 0.543325330 H9 H 0.356986810 0.376741390 0.980453990 H10 H 0.314847580 0.706082900 0.832004910 H11 H 0.360877560 0.624992360 0.419506600 H12 H 0.410257550 0.950889250 0.503273670 H13 H -0.159389530 0.379677080 1.267161370 H14 H 0.525849860 0.046973600 0.910757870 H15 H -0.150934930 0.259294830 1.112866290 H16 H 0.517883130 -0.065446560 0.765010510 H17 H 0.405068860 0.816840780 0.367266080 O1 O 0.448754290 0.245192320 0.998129570 O2 O 0.366966880 0.884791760 0.709794700 O3 O -0.036104980 0.480645100 1.250290940 #END data_TH1_00968 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,1/2+y,1/2-z 4 1/2-x,-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,1/2-y,1/2+z 8 1/2+x,+y,1/2-z _cell_length_a 24.289 _cell_length_b 15.6038 _cell_length_c 13.7402 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.535880240 0.742535800 0.837415460 C2 C 0.738908150 0.894685400 0.697814950 C3 C 0.599749310 0.508203250 0.959905660 C4 C 0.601356970 0.873359820 0.829693490 C5 C 0.651081770 0.908088530 0.794356070 C6 C 0.573129970 0.457181210 1.148547810 C7 C 0.590953620 0.610989450 0.829388950 C8 C 0.623248740 0.426637560 0.997412260 C9 C 0.686367720 0.858749840 0.735509160 C10 C 0.564801080 0.558902970 1.017883380 C11 C 0.713913440 1.026848740 0.783929130 C12 C 0.671356630 0.774071470 0.712321850 C13 C 0.508199750 0.712517440 0.743582270 C14 C 0.542743990 0.636127630 0.981564320 C15 C 0.600382190 0.649998120 0.728786150 C16 C 0.622842500 0.740068750 0.746749280 C17 C 0.435679770 0.697504690 0.626024200 C18 C 0.587775730 0.790307940 0.805772860 C19 C 0.455017550 0.730296550 0.715328400 C20 C 0.555906720 0.661302140 0.888367750 C21 C 0.450195030 0.612420890 0.472204780 C22 C 0.612441700 0.535634180 0.864956950 C23 C 0.524278400 0.630286890 0.597382580 C24 C 0.543221500 0.662234380 0.684522600 C25 C 0.470131350 0.647348360 0.566528560 C26 C 0.362477570 0.683283110 0.509281010 C27 C 0.606958480 0.405488790 1.096636480 C28 C 0.749656210 0.982895010 0.727067730 C29 C 0.393453520 0.634664520 0.448700090 N1 N 0.552385990 0.531743690 1.111295340 N2 N 0.665969720 0.991394360 0.817072440 N3 N 0.382411180 0.714181840 0.595475810 H1 H 0.508842630 0.781326110 0.882956110 H2 H 0.527370350 0.568120280 1.152652270 H3 H 0.574414440 0.911974870 0.875059980 H4 H 0.640661100 1.026579720 0.859194440 H5 H 0.699411010 0.737766610 0.666881770 H6 H 0.515810810 0.674786550 1.026900060 H7 H 0.627381260 0.611264530 0.683320790 H8 H 0.428095510 0.768931990 0.760710510 H9 H 0.639461130 0.495164180 0.822172370 H10 H 0.549764140 0.591469730 0.549936280 H11 H 0.357831220 0.750083960 0.638162480 H12 H 0.376494820 0.611159460 0.380989470 H13 H 0.787263220 1.012733270 0.702001820 H14 H 0.622703050 0.346894890 1.128157800 H15 H 0.721190810 1.092417830 0.806390250 H16 H 0.560578080 0.442533560 1.222342370 H17 H 0.320255830 0.700464450 0.493054670 O1 O 0.653807740 0.381551470 0.948004670 O2 O 0.479591820 0.568538390 0.419318710 O3 O 0.770234080 0.852689900 0.646435150 #END data_TH1_00969 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,+y,1/2-z 4 1/2-x,1/2-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,-y,1/2+z 8 1/2+x,1/2+y,1/2-z _cell_length_a 6.9287 _cell_length_b 34.4016 _cell_length_c 25.5712 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.565156030 0.124916140 0.067831650 C2 C 0.971900960 -0.003237600 0.165636260 C3 C 0.843450070 0.125195570 -0.083076010 C4 C 0.553478080 0.059764300 0.118482730 C5 C 0.657515060 0.029114730 0.141840320 C6 C 0.630145460 0.125025570 -0.175502900 C7 C 0.851246310 0.125178640 0.011357400 C8 C 0.948959270 0.125308670 -0.133715490 C9 C 0.860634850 0.028924820 0.141129970 C10 C 0.640397620 0.125010620 -0.081496080 C11 C 0.658065820 -0.031440610 0.188831070 C12 C 0.958875800 0.059797080 0.116739130 C13 C 0.652060190 0.160414240 0.094920440 C14 C 0.541848560 0.124910630 -0.033253270 C15 C 0.940542050 0.125251250 0.065979470 C16 C 0.857575030 0.089734550 0.093920360 C17 C 0.653305380 0.220875440 0.141853770 C18 C 0.653617750 0.089572790 0.094911730 C19 C 0.550619430 0.190042290 0.118494610 C20 C 0.647293600 0.124995420 0.012394730 C21 C 0.966255260 0.253788370 0.165645410 C22 C 0.947186680 0.125277710 -0.035764420 C23 C 0.955997870 0.190732120 0.116750240 C24 C 0.856017480 0.160616180 0.093929480 C25 C 0.856407390 0.221428310 0.141141360 C26 C 0.651196570 0.281422830 0.188860260 C27 C 0.824991100 0.125205080 -0.179762120 C28 C 0.853290830 -0.033388070 0.189519770 C29 C 0.846327550 0.283719270 0.189545140 N1 N 0.538701940 0.124928820 -0.128120000 N2 N 0.561231370 -0.001310770 0.165861430 N3 N 0.555687910 0.251125540 0.165881250 H1 H 0.407795650 0.124774640 0.068606050 H2 H 0.393419900 0.124797050 -0.126897480 H3 H 0.396734680 0.059634090 0.119243870 H4 H 0.415890930 -0.001116510 0.166320920 H5 H 1.115246130 0.058792700 0.116852150 H6 H 0.385107230 0.124769580 -0.032462880 H7 H 1.097664280 0.125390760 0.065202680 H8 H 0.393876460 0.189893810 0.119256060 H9 H 1.103353090 0.125421940 -0.038310620 H10 H 1.112318060 0.192014560 0.116862490 H11 H 0.410361870 0.250670780 0.166344380 H12 H 0.917668090 0.308070520 0.208039220 H13 H 0.925696730 -0.057613690 0.208008580 H14 H 0.893062470 0.125274870 -0.217824220 H15 H 0.567559270 -0.053556170 0.206372650 H16 H 0.535707960 0.124946720 -0.209260080 H17 H 0.559723410 0.303373400 0.206408600 O1 O 1.125931390 0.125459770 -0.135913230 O2 O 1.143340600 0.254805470 0.165420830 O3 O 1.149024320 -0.003937950 0.165412490 #END data_TH1_00970 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 -x,-y,-z 4 +x,-y,1/2+z _cell_length_a 9.9723 _cell_length_b 11.491 _cell_length_c 39.7022 _cell_angle_alpha 90.0 _cell_angle_beta 141.6295 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.400094740 0.849728910 0.657273320 C2 C -0.228880170 0.685787130 0.436103280 C3 C 0.706749000 0.524339800 0.743166210 C4 C 0.225379460 0.867145420 0.563808670 C5 C 0.070480710 0.824812860 0.510329610 C6 C 1.154624900 0.499613210 0.830001710 C7 C 0.391554620 0.645190370 0.673185370 C8 C 0.801438380 0.409642710 0.770915170 C9 C -0.064930120 0.731168860 0.492407360 C10 C 0.839166060 0.618784410 0.760114530 C11 C -0.099354530 0.835689720 0.422496480 C12 C -0.043707960 0.680161640 0.528640050 C13 C 0.261224800 0.875591420 0.660840010 C14 C 0.747627000 0.727163540 0.733508770 C15 C 0.151784690 0.676530020 0.625150900 C16 C 0.107388310 0.721360210 0.580850740 C17 C 0.121585270 0.987563300 0.679537780 C18 C 0.242356080 0.815461110 0.598332590 C19 C 0.260088800 0.977717520 0.678762830 C20 C 0.526363050 0.739331760 0.690614200 C21 C -0.160351000 0.903919090 0.662907810 C22 C 0.481183080 0.539476010 0.699202820 C23 C -0.008817430 0.791292500 0.644175040 C24 C 0.126265800 0.781524750 0.643393240 C25 C -0.013619730 0.894547620 0.662272630 C26 C -0.015999030 1.101232070 0.698559530 C27 C 1.036562540 0.405373360 0.815752220 C28 C -0.234447520 0.746012250 0.402710940 C29 C -0.149946840 1.015151410 0.682521900 N1 N 1.061091790 0.603624580 0.803390200 N2 N 0.049257590 0.874815830 0.474585340 N3 N 0.116526550 1.089066250 0.697331800 H1 H 0.504191800 0.922329680 0.670739510 H2 H 1.155532800 0.671320590 0.815449490 H3 H 0.329104620 0.939457080 0.577239030 H4 H 0.146324330 0.941806560 0.487496610 H5 H -0.150334660 0.608220180 0.513603140 H6 H 0.851252020 0.799503710 0.746907940 H7 H 0.047856410 0.604032960 0.611706140 H8 H 0.363808100 1.050014060 0.692176830 H9 H 0.383710740 0.465087150 0.687146060 H10 H -0.114831740 0.721290650 0.631156670 H11 H 0.213408130 1.155510950 0.709667680 H12 H -0.252868090 1.027433670 0.683978490 H13 H -0.350307740 0.717064550 0.361305140 H14 H 1.115344390 0.324268820 0.837606400 H15 H -0.101137020 0.881492470 0.398301630 H16 H 1.329405870 0.498100830 0.863189490 H17 H -0.006050380 1.184438950 0.713245530 O1 O 0.688720040 0.326238920 0.756736820 O2 O -0.279403370 0.823789600 0.648034500 O3 O -0.348393490 0.604201100 0.419713780 #END data_TH1_00971 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,1/2+y,1/2-z 4 1/2-x,-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,1/2-y,1/2+z 8 1/2+x,+y,1/2-z _cell_length_a 32.8204 _cell_length_b 11.9474 _cell_length_c 12.4677 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.855266190 0.801744110 0.662574590 C2 C 1.021748840 0.724695220 0.525260310 C3 C 0.801514400 0.898385700 0.360717380 C4 C 0.918528710 0.672309790 0.656760520 C5 C 0.959003800 0.656674570 0.621933020 C6 C 0.730358800 0.798126610 0.285409050 C7 C 0.853280290 0.913500660 0.497655760 C8 C 0.784680120 0.935869720 0.255973870 C9 C 0.979068530 0.740236460 0.562413390 C10 C 0.782139220 0.814207750 0.421017170 C11 C 1.018898280 0.541079240 0.613131680 C12 C 0.958164680 0.839874110 0.538017510 C13 C 0.858382560 0.912492680 0.723261140 C14 C 0.798369280 0.779327000 0.520249570 C15 C 0.891666100 0.957486370 0.552663890 C16 C 0.918659830 0.855277580 0.571938680 C17 C 0.849422110 1.040501030 0.869870890 C18 C 0.898863140 0.770697590 0.631660170 C19 C 0.844082970 0.933073890 0.825207710 C20 C 0.833521080 0.828885250 0.557416070 C21 C 0.874866220 1.239153520 0.857571040 C22 C 0.837394640 0.947441890 0.400822350 C23 C 0.883342500 1.101951230 0.707314390 C24 C 0.878156600 0.997153490 0.663591940 C25 C 0.869061100 1.125548750 0.811308950 C26 C 0.840116250 1.167304270 1.017660840 C27 C 0.747468990 0.878560030 0.223505610 C28 C 1.039928220 0.618017780 0.555676290 C29 C 0.858718690 1.252736470 0.965686770 N1 N 0.746834380 0.766083460 0.381341190 N2 N 0.979649740 0.558698260 0.645797630 N3 N 0.835395930 1.063971940 0.972189900 H1 H 0.840006960 0.736455280 0.708644410 H2 H 0.733021020 0.705867700 0.424621580 H3 H 0.903317680 0.607297210 0.702648470 H4 H 0.965233040 0.499017540 0.688389510 H5 H 0.974456110 0.902561430 0.492065290 H6 H 0.783180430 0.714297160 0.566166100 H7 H 0.906901310 1.022672400 0.506656280 H8 H 0.828882530 0.868024800 0.871072480 H9 H 0.851576310 1.012018550 0.352486650 H10 H 0.898326660 1.169215750 0.664317540 H11 H 0.821352140 1.002992700 1.013948040 H12 H 0.861982870 1.333548350 1.003825230 H13 H 1.070950550 0.601597970 0.531004620 H14 H 0.733699710 0.902056530 0.147977760 H15 H 1.031894290 0.461383400 0.636480540 H16 H 0.702724620 0.754635650 0.262621780 H17 H 0.827932710 1.175811560 1.097990400 O1 O 0.801129430 1.009111820 0.202196300 O2 O 0.891898980 1.314432830 0.807783630 O3 O 1.039763590 0.796537130 0.473253580 #END data_TH1_00972 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 34.1255 _cell_length_b 11.4238 _cell_length_c 14.4404 _cell_angle_alpha 90.0 _cell_angle_beta 109.851 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.119531040 0.878834630 0.966376790 C2 C -0.035488650 0.772915500 1.030501230 C3 C 0.169223960 0.529914560 0.977112730 C4 C 0.039356730 0.901015040 0.912070920 C5 C 0.002325610 0.873322750 0.930092540 C6 C 0.197447600 0.446662010 0.829498210 C7 C 0.139172630 0.686404560 1.043493990 C8 C 0.185977500 0.408716510 0.985597350 C9 C 0.003358740 0.802695510 1.010753980 C10 C 0.167546060 0.601597980 0.896580150 C11 C -0.072108910 0.889904510 0.884129150 C12 C 0.041926960 0.759928720 1.073369380 C13 C 0.146192990 0.931468680 1.064879720 C14 C 0.151602690 0.716397600 0.889294960 C15 C 0.122285980 0.748106590 1.115965930 C16 C 0.078100530 0.786862370 1.055891730 C17 C 0.190633190 1.072484090 1.174379990 C18 C 0.076628400 0.857886120 0.974631960 C19 C 0.167287880 1.036325060 1.078036790 C20 C 0.137664820 0.757482110 0.962239330 C21 C 0.216911730 1.039847050 1.357924020 C22 C 0.154745360 0.574382580 1.050483990 C23 C 0.170503550 0.895921390 1.240169760 C24 C 0.147704420 0.860487040 1.146191300 C25 C 0.192396380 1.002625270 1.255985660 C26 C 0.235118320 1.214854910 1.282696010 C27 C 0.199933230 0.373254430 0.904940330 C28 C -0.073286040 0.822514330 0.960310680 C29 C 0.238109980 1.151865740 1.364280800 N1 N 0.181816000 0.557593710 0.824487850 N2 N -0.035676520 0.915259850 0.868586620 N3 N 0.212213370 1.177442640 1.190170500 H1 H 0.118375820 0.933630860 0.903666940 H2 H 0.180586710 0.609038300 0.766929980 H3 H 0.038219860 0.955590240 0.849613840 H4 H -0.036342910 0.965774430 0.810912250 H5 H 0.041669340 0.705784270 1.134807440 H6 H 0.150445850 0.771010240 0.826844410 H7 H 0.123438830 0.693385480 1.178576240 H8 H 0.166132970 1.090881810 1.015556670 H9 H 0.156461660 0.517009790 1.111531700 H10 H 0.172491870 0.844150440 1.304520450 H11 H 0.210908470 1.227289320 1.131671890 H12 H 0.256485270 1.183826240 1.436491090 H13 H -0.102612300 0.804020440 0.970636360 H14 H 0.212455800 0.285971390 0.906797790 H15 H -0.099857970 0.927518890 0.831254870 H16 H 0.207658430 0.421873340 0.768939670 H17 H 0.250640730 1.298241980 1.285961130 O1 O 0.187691340 0.344846470 1.055223310 O2 O 0.218848280 0.980156960 1.430028330 O3 O -0.035238940 0.711443120 1.100418390 #END data_TH1_00973 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,-y,1/2-z 3 -x,1/2+y,1/2-z 4 1/2-x,1/2-y,+z 5 -x,-y,-z 6 1/2-x,+y,1/2+z 7 +x,1/2-y,1/2+z 8 1/2+x,1/2+y,-z _cell_length_a 17.8534 _cell_length_b 18.2721 _cell_length_c 17.1486 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.849944410 0.567576640 0.221892710 C2 C 1.122829390 0.409603260 0.148914230 C3 C 0.889109380 0.613934570 0.465157430 C4 C 0.965912670 0.550557760 0.132990260 C5 C 1.031881100 0.510822410 0.117144950 C6 C 0.873859750 0.755010530 0.524948660 C7 C 0.883211280 0.531501390 0.355220580 C8 C 0.903475520 0.625927970 0.549610270 C9 C 1.053386900 0.451910540 0.165050680 C10 C 0.868243560 0.672218350 0.416087330 C11 C 1.140858850 0.491732620 0.037264340 C12 C 1.008094810 0.433112200 0.229154670 C13 C 0.791223840 0.506808520 0.224316090 C14 C 0.854747280 0.660213040 0.336091070 C15 C 0.888455730 0.458921870 0.311342110 C16 C 0.943692470 0.471834030 0.244710470 C17 C 0.675904100 0.445684220 0.193438790 C18 C 0.922731640 0.530874760 0.196136120 C19 C 0.724069690 0.506301580 0.184819650 C20 C 0.862287430 0.590509190 0.306584240 C21 C 0.645696840 0.322303940 0.251184200 C22 C 0.896358210 0.543320750 0.433284590 C23 C 0.765031680 0.388634980 0.281245340 C24 C 0.812110160 0.447753550 0.272906150 C25 C 0.696031040 0.386522240 0.241642180 C26 C 0.560070910 0.385451800 0.161731210 C27 C 0.894074250 0.701410000 0.575282180 C28 C 1.164703180 0.434557220 0.080973960 C29 C 0.576037230 0.326838590 0.207134000 N1 N 0.861157050 0.741649710 0.447620300 N2 N 1.076574610 0.529205830 0.054112750 N3 N 0.607961480 0.443455790 0.154544040 H1 H 0.833802640 0.613126380 0.184397870 H2 H 0.846220160 0.783272820 0.412402360 H3 H 0.949815020 0.595933870 0.095658840 H4 H 1.061081620 0.571380880 0.019915520 H5 H 1.026194930 0.387496220 0.264907880 H6 H 0.838667870 0.705567460 0.298721140 H7 H 0.904576590 0.413444700 0.348783700 H8 H 0.708005930 0.551683620 0.147480620 H9 H 0.912497310 0.499624160 0.472599960 H10 H 0.778886700 0.342242940 0.317909480 H11 H 0.593673040 0.485848120 0.120084250 H12 H 0.536980200 0.281788170 0.211622430 H13 H 1.215822350 0.406009520 0.066137570 H14 H 0.903733480 0.713724630 0.636146320 H15 H 1.171207720 0.511045290 -0.013410880 H16 H 0.866603590 0.811390950 0.542942640 H17 H 0.508616960 0.389792540 0.128583980 O1 O 0.921738590 0.575830340 0.593344820 O2 O 0.662225220 0.270198640 0.292959290 O3 O 1.142545960 0.358080490 0.190005000 #END data_TH1_00974 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,+y,1/2-z 4 1/2-x,1/2-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,-y,1/2+z 8 1/2+x,1/2+y,1/2-z _cell_length_a 30.7407 _cell_length_b 16.1737 _cell_length_c 13.4642 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.895547140 0.794156840 0.583085170 C2 C 0.869618260 0.514562700 0.319978240 C3 C 0.800547970 0.962856850 0.462500660 C4 C 0.881653560 0.637354860 0.560360770 C5 C 0.875471230 0.570944850 0.494000870 C6 C 0.739824040 1.041506760 0.583805430 C7 C 0.861196850 0.868981930 0.445428690 C8 C 0.768755770 1.020260190 0.415874120 C9 C 0.876095930 0.584114850 0.390678540 C10 C 0.800215220 0.948215570 0.565543590 C11 C 0.862570340 0.426009010 0.467088380 C12 C 0.882984120 0.664632440 0.354326330 C13 C 0.938700700 0.830022790 0.546897260 C14 C 0.830520030 0.893665210 0.608965260 C15 C 0.896843380 0.820145830 0.392437720 C16 C 0.889022240 0.729523420 0.418982620 C17 C 1.011832720 0.881090380 0.559836050 C18 C 0.888322780 0.715450760 0.522575320 C19 C 0.974296320 0.848058210 0.605086690 C20 C 0.860511660 0.854828900 0.549005560 C21 C 1.052384320 0.930274090 0.408223150 C22 C 0.831595310 0.922246960 0.403178660 C23 C 0.976093530 0.876399000 0.399280410 C24 C 0.939428980 0.844160080 0.443317860 C25 C 1.012984260 0.895463710 0.456769770 C26 C 1.085052920 0.932013540 0.574500000 C27 C 0.738384020 1.058299920 0.485308400 C28 C 0.862795880 0.434439980 0.367005460 C29 C 1.088293640 0.947312510 0.475875110 N1 N 0.769621740 0.988267320 0.623731790 N2 N 0.868675170 0.491642870 0.529556810 N3 N 1.048184570 0.899920260 0.616223710 H1 H 0.895001730 0.783262760 0.663003800 H2 H 0.769443180 0.977700530 0.697445410 H3 H 0.881111350 0.626531070 0.639971030 H4 H 0.868238380 0.482362420 0.603514280 H5 H 0.883278250 0.672722840 0.274407780 H6 H 0.829988910 0.882794780 0.688566810 H7 H 0.897384410 0.831024120 0.312639950 H8 H 0.973741320 0.837204580 0.684690620 H9 H 0.830998230 0.934840460 0.324114260 H10 H 0.978013250 0.888188920 0.320147060 H11 H 1.047288630 0.889586460 0.689957780 H12 H 1.117909810 0.972741510 0.445096460 H13 H 0.857867720 0.381304650 0.319550230 H14 H 0.714410040 1.100715260 0.455973120 H15 H 0.857559780 0.366995320 0.503363630 H16 H 0.717534900 1.069165840 0.636516480 H17 H 1.111380250 0.944266900 0.625903110 O1 O 0.768511790 1.033824490 0.326176670 O2 O 1.054023420 0.943276250 0.318482030 O3 O 0.870036680 0.524786210 0.229647190 #END data_TH1_00975 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 19.4069 _cell_length_b 15.5967 _cell_length_c 17.1158 _cell_angle_alpha 90.0 _cell_angle_beta 145.2847 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.295439210 0.245798940 0.840738510 C2 C 0.063242870 0.109482180 0.901633730 C3 C 0.631175270 0.104965800 1.160957010 C4 C 0.107781940 0.176277910 0.730643720 C5 C 0.054410990 0.143678240 0.749576100 C6 C 0.716684350 0.016167170 1.110546670 C7 C 0.478027290 0.194293260 1.077457990 C8 C 0.747644850 0.057802690 1.276207050 C9 C 0.118588700 0.143684470 0.880419290 C10 C 0.565007460 0.105107070 1.029024960 C11 C -0.116309640 0.079037050 0.654648210 C12 C 0.237043850 0.176724060 0.992441650 C13 C 0.332705350 0.335806430 0.901163040 C14 C 0.454675060 0.150061890 0.920498000 C15 C 0.415993840 0.246536280 1.083636120 C16 C 0.289280620 0.208564290 0.974157510 C17 C 0.349127820 0.489124110 0.909153530 C18 C 0.223836090 0.208186100 0.842215970 C19 C 0.308001910 0.410968820 0.839055370 C20 C 0.412475350 0.193919920 0.945458140 C21 C 0.458279370 0.572491250 1.115529130 C22 C 0.585698810 0.150383980 1.183259820 C23 C 0.438273520 0.412597790 1.101397750 C24 C 0.398211220 0.336257370 1.033138190 C25 C 0.414450070 0.490466400 1.040615860 C26 C 0.364517530 0.642649380 0.914996190 C27 C 0.784699510 0.013440690 1.239718530 C28 C -0.059610230 0.077160740 0.777627040 C29 C 0.427745930 0.648414290 1.041509980 N1 N 0.609987770 0.060350190 1.007387700 N2 N -0.062135470 0.111103580 0.639534220 N3 N 0.325829560 0.565855050 0.849600900 H1 H 0.244904970 0.245486090 0.738917830 H2 H 0.562494500 0.060539380 0.912905780 H3 H 0.057479250 0.175975960 0.629240910 H4 H -0.107886740 0.111158130 0.546005720 H5 H 0.284038760 0.175806990 1.091825740 H6 H 0.404308060 0.149768080 0.819059920 H7 H 0.466454730 0.246842100 1.185304540 H8 H 0.257670650 0.410634250 0.737637100 H9 H 0.638783740 0.149019890 1.285976930 H10 H 0.488784550 0.415799420 1.202685760 H11 H 0.279074790 0.564743920 0.755528960 H12 H 0.457109910 0.710133490 1.090567330 H13 H -0.104901250 0.051369740 0.786261260 H14 H 0.868717440 -0.022092300 1.319123290 H15 H -0.207553200 0.055333110 0.561417840 H16 H 0.742736970 -0.016378080 1.081512760 H17 H 0.340993350 0.698331500 0.858433370 O1 O 0.806650320 0.056885110 1.391954090 O2 O 0.515406910 0.575000610 1.230232820 O3 O 0.117729420 0.108898510 1.014907540 #END data_TH1_00976 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 +x,-y,1/2+z 3 1/2+x,1/2+y,+z 4 1/2+x,1/2-y,1/2+z _cell_length_a 12.5467 _cell_length_b 20.6607 _cell_length_c 13.5634 _cell_angle_alpha 90.0 _cell_angle_beta 117.5202 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.031604480 0.645136940 0.407296910 C2 C 0.493681340 0.545403810 0.731485500 C3 C 0.083629870 0.642573640 0.114385480 C4 C 0.153482550 0.563211110 0.563749050 C5 C 0.267488160 0.540323270 0.641531610 C6 C -0.083555730 0.585196250 -0.082721860 C7 C 0.145452880 0.670631490 0.306078870 C8 C 0.107363300 0.643488940 0.016646580 C9 C 0.372962170 0.569120790 0.649774020 C10 C -0.020719410 0.613489180 0.108220820 C11 C 0.386645250 0.465796360 0.787304690 C12 C 0.363181160 0.621192400 0.579195840 C13 C 0.040521020 0.716994860 0.436618980 C14 C -0.042318470 0.612911940 0.201419610 C15 C 0.225180080 0.699201000 0.420864250 C16 C 0.251987840 0.643593350 0.503227570 C17 C -0.020129820 0.818457160 0.481290570 C18 C 0.146773640 0.614244150 0.495808780 C19 C -0.041916380 0.752170100 0.454890480 C20 C 0.040301090 0.641264890 0.298771310 C21 C 0.108166200 0.918196840 0.516688740 C22 C 0.166382200 0.671151430 0.215029560 C23 C 0.166793680 0.811103450 0.469786280 C24 C 0.145675670 0.746402570 0.444005080 C25 C 0.084228050 0.848331200 0.488907980 C26 C -0.082608340 0.919582170 0.525881240 C27 C 0.014895650 0.612325030 -0.082365420 C28 C 0.491485450 0.491300680 0.799478440 C29 C 0.015863520 0.951240640 0.534500230 N1 N -0.101990450 0.585402380 0.009065290 N2 N 0.277395900 0.489077620 0.711079600 N3 N -0.101227810 0.855217050 0.500140420 H1 H -0.049541410 0.622471450 0.401606240 H2 H -0.176595840 0.564619840 0.004840650 H3 H 0.072632590 0.540647150 0.558051030 H4 H 0.201808270 0.468542730 0.705034270 H5 H 0.446060470 0.642302920 0.587594390 H6 H -0.123133330 0.590340880 0.195790010 H7 H 0.306203600 0.721828610 0.426540570 H8 H -0.122738750 0.729579750 0.449208340 H9 H 0.245819710 0.693142990 0.217072410 H10 H 0.246242510 0.835530570 0.476272050 H11 H -0.175839670 0.833741900 0.494644900 H12 H 0.028023450 1.002199010 0.554985290 H13 H 0.576503150 0.471801420 0.860551960 H14 H 0.026916000 0.611371920 -0.156342730 H15 H 0.383225710 0.425612670 0.837059910 H16 H -0.153189110 0.561833060 -0.155472680 H17 H -0.152119140 0.943314120 0.538820940 O1 O 0.197822970 0.668588780 0.020365120 O2 O 0.198602250 0.945135070 0.523687150 O3 O 0.586694100 0.569851320 0.739920950 #END data_TH1_00977 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 +x,-y,1/2+z 3 1/2+x,1/2+y,+z 4 1/2+x,1/2-y,1/2+z _cell_length_a 14.9854 _cell_length_b 17.1764 _cell_length_c 12.7511 _cell_angle_alpha 90.0 _cell_angle_beta 55.4172 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.048839460 0.100888190 0.796149380 C2 C 0.254440520 0.392389560 0.773454360 C3 C 0.276406990 0.018699460 0.412588500 C4 C 0.121261020 0.193169290 0.892381220 C5 C 0.171432390 0.264610390 0.883611210 C6 C 0.362151880 -0.131300430 0.364332650 C7 C 0.159439180 0.117384590 0.564108260 C8 C 0.354447260 -0.005737580 0.277980580 C9 C 0.201490810 0.316881440 0.783682540 C10 C 0.246061250 -0.032413920 0.513956260 C11 C 0.240468600 0.353260740 0.967364570 C12 C 0.180792110 0.296886410 0.692356390 C13 C -0.047607770 0.127539820 0.794487450 C14 C 0.171976670 -0.008626740 0.641236140 C15 C 0.103617880 0.196480460 0.610507610 C16 C 0.131836400 0.227184220 0.700761130 C17 C -0.233661790 0.135543030 0.864342840 C18 C 0.102049700 0.175217500 0.801598380 C19 C -0.153954290 0.105486930 0.879294620 C20 C 0.129640890 0.065480410 0.665021270 C21 C -0.288515790 0.219384530 0.747615080 C22 C 0.231754170 0.094066220 0.439940760 C23 C -0.095810840 0.208759680 0.679204740 C24 C -0.017906320 0.179480150 0.693646410 C25 C -0.205170060 0.187311600 0.764336820 C26 C -0.420464120 0.142690570 0.935940110 C27 C 0.394697710 -0.085061630 0.262550180 C28 C 0.271366180 0.406081660 0.873771850 C29 C -0.398526730 0.192650590 0.841914570 N1 N 0.290142350 -0.106545910 0.486742380 N2 N 0.191928390 0.284438330 0.973327720 N3 N -0.341345790 0.114534060 0.947966970 H1 H 0.025881240 0.060814870 0.873966450 H2 H 0.268313890 -0.143023160 0.559421440 H3 H 0.098382970 0.153235470 0.969875190 H4 H 0.170358280 0.246947400 1.044743990 H5 H 0.204917240 0.338374980 0.616607760 H6 H 0.149085190 -0.048522860 0.718778450 H7 H 0.126549520 0.236490670 0.532802660 H8 H -0.176794140 0.065565710 0.956790900 H9 H 0.256753520 0.132013620 0.359790010 H10 H -0.076515470 0.248708170 0.603224790 H11 H -0.361549450 0.077483770 1.019454440 H12 H -0.462916880 0.213894800 0.834926690 H13 H 0.309596780 0.460019050 0.871662460 H14 H 0.451796190 -0.106342820 0.166839210 H15 H 0.252358590 0.362414970 1.042690370 H16 H 0.391162360 -0.190377100 0.354749870 H17 H -0.501668240 0.122189380 1.006843750 O1 O 0.381943120 0.037977520 0.188283950 O2 O -0.265298350 0.264570460 0.661012170 O3 O 0.281284970 0.438732490 0.687025380 #END data_TH1_00978 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 12.9674 _cell_length_b 12.1308 _cell_length_c 24.1334 _cell_angle_alpha 90.0 _cell_angle_beta 57.4324 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.276439990 0.299903660 0.273983540 C2 C 0.727365100 0.191298280 0.029221340 C3 C 0.381750340 0.222173950 0.411305420 C4 C 0.447930160 0.356248530 0.155940750 C5 C 0.557562400 0.326824880 0.097209810 C6 C 0.346123700 0.371614010 0.507856730 C7 C 0.363333030 0.177395170 0.319468960 C8 C 0.420227660 0.189856050 0.457001920 C9 C 0.611768860 0.223245550 0.090917030 C10 C 0.328440410 0.325758710 0.416354000 C11 C 0.719977320 0.373387280 -0.012801420 C12 C 0.555016180 0.149203310 0.144135360 C13 C 0.192338820 0.204299030 0.282590070 C14 C 0.292280140 0.355530590 0.372762860 C15 C 0.374782000 0.107950800 0.263606820 C16 C 0.448015960 0.177781520 0.201494870 C17 C 0.010256420 0.116338600 0.301376800 C18 C 0.394529510 0.282058580 0.207168970 C19 C 0.076102320 0.213246940 0.294644570 C20 C 0.309898900 0.281673830 0.325075500 C21 C -0.006214000 -0.090820930 0.302884730 C22 C 0.398565070 0.148476870 0.362059330 C23 C 0.181311940 0.005483380 0.283539720 C24 C 0.245710750 0.099977230 0.276958330 C25 C 0.062342990 0.011945650 0.295876910 C26 C -0.172970900 0.029969920 0.320296210 C27 C 0.397869270 0.273398830 0.505673980 C28 C 0.776805930 0.275198340 -0.022057270 C29 C -0.128254190 -0.072875110 0.315562870 N1 N 0.312012940 0.398112310 0.464865610 N2 N 0.613638570 0.399528370 0.044759980 N3 N -0.106843130 0.122441510 0.313526060 H1 H 0.235218730 0.380371550 0.278334330 H2 H 0.273848630 0.472185790 0.468389110 H3 H 0.406842190 0.436393440 0.160295810 H4 H 0.574696020 0.473599950 0.049372140 H5 H 0.599047610 0.070130010 0.137737980 H6 H 0.251217220 0.435673830 0.377077940 H7 H 0.415946680 0.027608180 0.259264180 H8 H 0.035066390 0.293411760 0.298979890 H9 H 0.439848990 0.069383380 0.359469180 H10 H 0.218816750 -0.076099690 0.279577990 H11 H -0.143934090 0.197223780 0.317443650 H12 H -0.182838290 -0.144429590 0.321161270 H13 H 0.860865650 0.256965630 -0.068176660 H14 H 0.423874130 0.254881140 0.540379510 H15 H 0.755314040 0.436715020 -0.050319770 H16 H 0.328804160 0.434685240 0.543654230 H17 H -0.263404340 0.044926480 0.329691330 O1 O 0.466897470 0.099941670 0.453386790 O2 O 0.037590250 -0.182606180 0.298274190 O3 O 0.776071030 0.101397640 0.022781330 #END data_TH1_00979 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,-y,1/2-z 3 -x,1/2+y,1/2-z 4 1/2-x,1/2-y,+z 5 -x,-y,-z 6 1/2-x,+y,1/2+z 7 +x,1/2-y,1/2+z 8 1/2+x,1/2+y,-z _cell_length_a 16.0839 _cell_length_b 24.0151 _cell_length_c 15.3106 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.756770080 0.395889980 0.504974000 C2 C 0.877786580 0.273411640 0.805657890 C3 C 0.901241960 0.546311160 0.531124360 C4 C 0.818304110 0.305152130 0.569621880 C5 C 0.847251100 0.276744480 0.644260650 C6 C 0.991903510 0.589402640 0.391453150 C7 C 0.809810470 0.475428800 0.588577040 C8 C 0.949638560 0.598343210 0.544812600 C9 C 0.847415380 0.302952160 0.726486770 C10 C 0.900871430 0.519158550 0.449657140 C11 C 0.904480510 0.193923780 0.708930840 C12 C 0.818248820 0.358027360 0.733291450 C13 C 0.669962260 0.413950930 0.533900770 C14 C 0.854744000 0.469845080 0.437410860 C15 C 0.756432010 0.445268910 0.656202060 C16 C 0.789976780 0.385818500 0.660514210 C17 C 0.521950430 0.425454150 0.524000650 C18 C 0.790140500 0.359016800 0.578326800 C19 C 0.597299350 0.406180270 0.487922030 C20 C 0.809966070 0.448576010 0.506431180 C21 C 0.441779290 0.472740590 0.644461300 C22 C 0.854865000 0.523557000 0.600408400 C23 C 0.596130290 0.459565050 0.651177080 C24 C 0.669729990 0.440783580 0.616063590 C25 C 0.520856740 0.452239260 0.605759160 C26 C 0.373735560 0.436542490 0.512726760 C27 C 0.994911460 0.617546810 0.468049830 C28 C 0.906304620 0.216695510 0.789840450 C29 C 0.368364390 0.462608380 0.590972130 N1 N 0.946573520 0.541649090 0.381597250 N2 N 0.876009580 0.222547100 0.637762380 N3 N 0.447777490 0.418308630 0.479451050 H1 H 0.756915490 0.375191290 0.441579250 H2 H 0.946218300 0.522152020 0.323360830 H3 H 0.818440640 0.284550730 0.506463170 H4 H 0.875840260 0.203876980 0.578862130 H5 H 0.819192260 0.377033060 0.797502480 H6 H 0.854870600 0.449213220 0.374276510 H7 H 0.756293250 0.465937620 0.719499920 H8 H 0.597466570 0.385564470 0.424774950 H9 H 0.856435340 0.545454360 0.662298070 H10 H 0.593195290 0.480344900 0.713953470 H11 H 0.448705580 0.399132420 0.420959990 H12 H 0.308852180 0.476555490 0.615528080 H13 H 0.929199480 0.192972730 0.844859200 H14 H 1.031360310 0.655216220 0.473784560 H15 H 0.925391120 0.151859260 0.695917770 H16 H 1.025113170 0.603026850 0.333735140 H17 H 0.319889350 0.428648390 0.472080660 O1 O 0.950773230 0.622624990 0.615350590 O2 O 0.439534050 0.496209310 0.715643940 O3 O 0.878453900 0.295547810 0.877918270 #END data_TH1_00980 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,+y,1/2-z 4 1/2-x,1/2-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,-y,1/2+z 8 1/2+x,1/2+y,1/2-z _cell_length_a 20.1704 _cell_length_b 11.0738 _cell_length_c 28.6396 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.823343800 0.671798390 0.071969870 C2 C 0.800078200 0.843661360 0.262550900 C3 C 1.023381280 0.534264710 0.075378470 C4 C 0.758094190 0.676718590 0.149831110 C5 C 0.754187000 0.720364820 0.195998950 C6 C 1.053401520 0.302165270 0.044194790 C7 C 0.942057620 0.690429790 0.089024260 C8 C 1.093431520 0.492793790 0.077563910 C9 C 0.803670330 0.797062940 0.213921190 C10 C 0.973045580 0.458584460 0.057995250 C11 C 0.696363510 0.729180050 0.269355130 C12 C 0.857255390 0.829728280 0.185101890 C13 C 0.830110070 0.788781700 0.044104570 C14 C 0.906786370 0.498857060 0.056077110 C15 C 0.915456770 0.813435500 0.104260440 C16 C 0.861152040 0.787212470 0.140034120 C17 C 0.805592710 0.932913110 -0.016116490 C18 C 0.811123320 0.710255620 0.122465300 C19 C 0.793015980 0.821124190 0.005725050 C20 C 0.891983660 0.613525300 0.071485820 C21 C 0.868986710 1.128534270 -0.021758980 C22 C 1.006700850 0.650972050 0.090868340 C23 C 0.892352880 0.974858910 0.040268510 C24 C 0.880149410 0.865784080 0.061629100 C25 C 0.855276620 1.010430540 0.000983720 C26 C 0.780226820 1.075970430 -0.076716750 C27 C 1.104120070 0.370339140 0.060497190 C28 C 0.742232700 0.803150910 0.288717630 C29 C 0.827237120 1.154638200 -0.062049280 N1 N 0.989611730 0.343777380 0.042778220 N2 N 0.701521110 0.688350840 0.224445870 N3 N 0.769189940 0.968154930 -0.054785520 H1 H 0.784731900 0.612420220 0.058434620 H2 H 0.953516040 0.289778930 0.030352710 H3 H 0.719645620 0.617568630 0.136335670 H4 H 0.666172730 0.633456260 0.211550650 H5 H 0.894533780 0.888885850 0.199937270 H6 H 0.868309570 0.439743250 0.042597830 H7 H 0.954012880 0.872716060 0.117776680 H8 H 0.754562250 0.761954490 -0.007750130 H9 H 1.046586970 0.707020190 0.104053010 H10 H 0.930245120 1.036549740 0.052574220 H11 H 0.733664380 0.912547020 -0.066962330 H12 H 0.834780030 1.239250010 -0.080148530 H13 H 0.736754880 0.833916500 0.324351170 H14 H 1.154063030 0.334834610 0.061171750 H15 H 0.653069300 0.698155330 0.288244380 H16 H 1.060380510 0.211023090 0.031374480 H17 H 0.748742460 1.093795010 -0.106570540 O1 O 1.138022330 0.557410930 0.092613050 O2 O 0.912103220 1.197362810 -0.007385730 O3 O 0.842733560 0.910587900 0.278824060 #END data_TH1_00981 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,1/2+z 3 1/2-x,1/2+y,1/2+z 4 1/2+x,1/2-y,+z _cell_length_a 16.0279 _cell_length_b 13.8774 _cell_length_c 11.5668 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.779375680 0.084196140 0.848517410 C2 C 1.093570980 -0.085084400 0.992008850 C3 C 0.659489050 0.113549820 1.180562730 C4 C 0.940919820 0.085908480 0.843790560 C5 C 1.016003690 0.042711990 0.880519090 C6 C 0.588606090 0.287484220 1.250437680 C7 C 0.733311220 0.021242110 1.036075480 C8 C 0.619162770 0.118467210 1.296192830 C9 C 1.014794670 -0.038910080 0.952730180 C10 C 0.662078860 0.194581300 1.107470040 C11 C 1.166026250 0.039757610 0.880240690 C12 C 0.937481620 -0.076972870 0.987926360 C13 C 0.733712280 -0.001049300 0.793937120 C14 C 0.700472270 0.189093300 0.997989420 C15 C 0.775436040 -0.066612200 0.981987030 C16 C 0.864137600 -0.034905820 0.952168510 C17 C 0.657287940 -0.087433860 0.648521450 C18 C 0.866228380 0.047032560 0.879649820 C19 C 0.697218400 -0.002512870 0.686172640 C20 C 0.735478070 0.103149990 0.963512520 C21 C 0.612760350 -0.259515330 0.681064110 C22 C 0.695808890 0.026730960 1.142899250 C23 C 0.692550470 -0.165837370 0.829513160 C24 C 0.731546630 -0.083015680 0.866406870 C25 C 0.654687840 -0.169557440 0.719836660 C26 C 0.580776270 -0.172585710 0.501717790 C27 C 0.583972530 0.212316240 1.324850470 C28 C 1.169238270 -0.038773360 0.949628440 C29 C 0.576046240 -0.253992720 0.565977290 N1 N 0.626285850 0.279922490 1.144773140 N2 N 1.092182190 0.080022450 0.846045240 N3 N 0.619965740 -0.091304490 0.540636570 H1 H 0.781027460 0.147417040 0.792571850 H2 H 0.628209820 0.337812410 1.092331770 H3 H 0.942537050 0.148883770 0.788067390 H4 H 1.092899960 0.138432290 0.794381190 H5 H 0.938672240 -0.139841990 1.043520360 H6 H 0.702132650 0.252047590 0.942234380 H7 H 0.773787280 -0.129732840 1.037855590 H8 H 0.698870040 0.060474530 0.630471100 H9 H 0.692772680 -0.034334520 1.201187300 H10 H 0.689462560 -0.230257700 0.882341930 H11 H 0.621900470 -0.032457740 0.489752030 H12 H 0.544594310 -0.317144480 0.532765250 H13 H 1.228654850 -0.068954360 0.975188620 H14 H 0.553746390 0.220580710 1.407860320 H15 H 1.221563960 0.075127850 0.847895630 H16 H 0.562830920 0.357730470 1.270209730 H17 H 0.553884860 -0.167126430 0.416054800 O1 O 0.616282810 0.048625310 1.361189100 O2 O 0.609802330 -0.331861450 0.741982620 O3 O 1.093826440 -0.156265900 1.055003870 #END data_TH1_00982 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,+z 3 1/4-x,1/4+y,1/4+z 4 1/4+x,1/4-y,1/4+z 5 +x,1/2+y,1/2+z 6 -x,1/2-y,1/2+z 7 1/4-x,3/4+y,3/4+z 8 1/4+x,3/4-y,3/4+z 9 1/2+x,+y,1/2+z 10 1/2-x,-y,1/2+z 11 3/4-x,1/4+y,3/4+z 12 3/4+x,1/4-y,3/4+z 13 1/2+x,1/2+y,+z 14 1/2-x,1/2-y,+z 15 3/4-x,3/4+y,1/4+z 16 3/4+x,3/4-y,1/4+z _cell_length_a 16.8303 _cell_length_b 34.6699 _cell_length_c 19.9607 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.606587180 0.716188130 0.490760550 C2 C 0.289433740 0.656392170 0.536778020 C3 C 0.741116760 0.610530870 0.503444230 C4 C 0.459429580 0.711313800 0.453777690 C5 C 0.383147730 0.696220760 0.466649230 C6 C 0.849395280 0.589695970 0.404159940 C7 C 0.644655110 0.655843070 0.546259630 C8 C 0.785455320 0.573693810 0.511089650 C9 C 0.369620530 0.672472580 0.522690450 C10 C 0.753200890 0.634518510 0.447476590 C11 C 0.245676150 0.690338980 0.435410990 C12 C 0.433372230 0.663952370 0.565838650 C13 C 0.625692280 0.736363880 0.556864390 C14 C 0.710837080 0.669390120 0.440746740 C15 C 0.583151750 0.672361580 0.594683090 C16 C 0.507863760 0.678656240 0.553353270 C17 C 0.667517690 0.787960460 0.628963580 C18 C 0.520642180 0.702470720 0.496900240 C19 C 0.652621340 0.773640930 0.564052030 C20 C 0.657354730 0.679669300 0.489809380 C21 C 0.670597480 0.779351290 0.754330900 C22 C 0.686058550 0.621818980 0.552745610 C23 C 0.627539550 0.726593990 0.676667420 C24 C 0.612972990 0.712568730 0.613351830 C25 C 0.655094190 0.764566770 0.685632190 C26 C 0.709627060 0.840018780 0.700234620 C27 C 0.840588310 0.565336330 0.456686120 C28 C 0.228667210 0.667345170 0.488359920 C29 C 0.698915840 0.819053350 0.756773740 N1 N 0.807420920 0.623332870 0.399039400 N2 N 0.320298780 0.704547990 0.424267220 N3 N 0.694645070 0.825316590 0.637940350 H1 H 0.616411800 0.734558570 0.447194880 H2 H 0.815974290 0.640541120 0.359035220 H3 H 0.469241950 0.729612310 0.410387580 H4 H 0.330114060 0.721544680 0.384196220 H5 H 0.421016890 0.645584580 0.608534090 H6 H 0.720603540 0.687697560 0.397360560 H7 H 0.573343000 0.654016370 0.638179790 H8 H 0.662406330 0.791930860 0.520646600 H9 H 0.678119450 0.602719750 0.595218550 H10 H 0.618576360 0.709319760 0.721298150 H11 H 0.703494150 0.842004570 0.597321620 H12 H 0.711305280 0.831504750 0.805344080 H13 H 0.169021940 0.656556240 0.495811660 H14 H 0.874664310 0.538930340 0.459294740 H15 H 0.201321340 0.698786520 0.398930680 H16 H 0.890053930 0.583975670 0.363284630 H17 H 0.730615990 0.869549580 0.701055520 O1 O 0.775741830 0.552380720 0.559506740 O2 O 0.660155370 0.759402950 0.804367370 O3 O 0.276443770 0.635622600 0.585361250 #END data_TH1_00983 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,1/2-z 3 -x,1/2+y,-z 4 1/2-x,-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,1/2+z 7 +x,1/2-y,+z 8 1/2+x,+y,1/2-z _cell_length_a 29.1907 _cell_length_b 36.2898 _cell_length_c 6.9168 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.692238780 0.114116860 0.195846460 C2 C 0.843115590 0.184230200 -0.206969200 C3 C 0.691905050 0.008571290 -0.091071000 C4 C 0.769000480 0.149804620 0.209926050 C5 C 0.805082770 0.166568330 0.106816040 C6 C 0.692204840 -0.057145900 0.117571480 C7 C 0.691879320 0.075127370 -0.093764710 C8 C 0.691767040 -0.026812320 -0.199493450 C9 C 0.805252840 0.166636160 -0.096672190 C10 C 0.692176330 0.009116520 0.112394800 C11 C 0.876425910 0.199709000 0.108474300 C12 C 0.768854730 0.149710200 -0.196222380 C13 C 0.650368310 0.133427430 0.110465560 C14 C 0.692298130 0.042830970 0.213716080 C15 C 0.691744770 0.113861810 -0.180245880 C16 C 0.733610690 0.133334140 -0.095827780 C17 C 0.579092290 0.166467250 0.112095580 C18 C 0.733855160 0.133462140 0.108512560 C19 C 0.615467540 0.149737900 0.213511680 C20 C 0.692149060 0.075287790 0.110573420 C21 C 0.540209840 0.184088460 -0.199889970 C22 C 0.691758780 0.042195430 -0.192412370 C23 C 0.614547460 0.149642520 -0.192613820 C24 C 0.650076500 0.133299690 -0.093874530 C25 C 0.578387010 0.166533200 -0.091370830 C26 C 0.507715570 0.199549200 0.117089480 C27 C 0.691943390 -0.059601790 -0.077819360 C28 C 0.878668720 0.200741370 -0.087040320 C29 C 0.504956920 0.200576420 -0.078307650 N1 N 0.692321310 -0.024017410 0.211729170 N2 N 0.840954020 0.183239040 0.204388240 N3 N 0.543457200 0.183107470 0.211340220 H1 H 0.692447070 0.114222340 0.353502810 H2 H 0.692514720 -0.023562410 0.357311960 H3 H 0.769195310 0.149902470 0.366963760 H4 H 0.840763560 0.183156120 0.349990000 H5 H 0.769996730 0.150227770 -0.352845360 H6 H 0.692505720 0.042949460 0.370753250 H7 H 0.691538890 0.113753990 -0.337663830 H8 H 0.615683890 0.149835980 0.370548880 H9 H 0.691548410 0.040838250 -0.348968780 H10 H 0.612994430 0.150158250 -0.349173960 H11 H 0.544031610 0.183027470 0.356924140 H12 H 0.476231240 0.213793680 -0.148627040 H13 H 0.907191000 0.213982920 -0.158696150 H14 H 0.691860580 -0.086228570 -0.148062310 H15 H 0.902505280 0.211826360 0.199955080 H16 H 0.692338470 -0.081194080 0.210332910 H17 H 0.481862870 0.211645910 0.209782900 O1 O 0.691542870 -0.027865770 -0.376870340 O2 O 0.538964140 0.184425090 -0.377268580 O3 O 0.843893920 0.184568390 -0.384395360 #END data_TH1_00984 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 19.8395 _cell_length_b 12.3836 _cell_length_c 22.1872 _cell_angle_alpha 90.0 _cell_angle_beta 84.6487 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.325372610 0.778310510 0.432536960 C2 C 0.380573090 0.361111610 0.319833140 C3 C 0.327657190 0.978109440 0.273090920 C4 C 0.293306360 0.576879870 0.422138130 C5 C 0.308366130 0.476778420 0.393729380 C6 C 0.222337600 1.120858040 0.256484100 C7 C 0.376821800 0.843412600 0.334437500 C8 C 0.331802280 1.044528520 0.217031900 C9 C 0.364191330 0.466262930 0.350090510 C10 C 0.271972640 0.986636760 0.317027210 C11 C 0.281682110 0.289056440 0.381590230 C12 C 0.404904790 0.557177820 0.335118840 C13 C 0.392409600 0.805905500 0.457629990 C14 C 0.268575610 0.923268760 0.370022010 C15 C 0.428843850 0.761013300 0.352019460 C16 C 0.390281490 0.654941540 0.362797380 C17 C 0.466276390 0.859829750 0.531991690 C18 C 0.334072200 0.664401430 0.406549260 C19 C 0.400588840 0.837112490 0.516072040 C20 C 0.320618860 0.852764050 0.378203700 C21 C 0.592222370 0.874546240 0.505147410 C22 C 0.380052660 0.905328450 0.282742660 C23 C 0.512726570 0.818724390 0.429526960 C24 C 0.448652440 0.796525230 0.413907160 C25 C 0.522711800 0.850801050 0.488887270 C26 C 0.539320830 0.914006070 0.607174440 C27 C 0.274407470 1.116578740 0.212494680 C28 C 0.334556280 0.273476590 0.339298340 C29 C 0.595687460 0.906909570 0.567939900 N1 N 0.220485890 1.058328940 0.307402220 N2 N 0.268382040 0.387173600 0.408359760 N3 N 0.476257730 0.891424470 0.590371860 H1 H 0.281996000 0.785562310 0.466287510 H2 H 0.180690460 1.064300340 0.338900060 H3 H 0.250103640 0.584139190 0.455757200 H4 H 0.228460980 0.394883730 0.439594400 H5 H 0.447498090 0.546431250 0.301349330 H6 H 0.225379030 0.930464740 0.403652410 H7 H 0.472151570 0.753774020 0.318316350 H8 H 0.357371240 0.844334910 0.549678140 H9 H 0.422218240 0.900666240 0.248064760 H10 H 0.557202550 0.812547150 0.397405650 H11 H 0.435804100 0.897832920 0.621140960 H12 H 0.644882030 0.925321710 0.582610460 H13 H 0.343747780 0.194856800 0.318943240 H14 H 0.274395050 1.167087240 0.172727680 H15 H 0.246967680 0.224935470 0.396625900 H16 H 0.179272460 1.173867990 0.253908910 H17 H 0.540895830 0.937904090 0.653984740 O1 O 0.379917640 1.038242970 0.178183990 O2 O 0.642069870 0.867178600 0.468212430 O3 O 0.429006870 0.350311920 0.281660370 #END data_TH1_00985 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 22.3096 _cell_length_b 12.0833 _cell_length_c 59.545 _cell_angle_alpha 90.0 _cell_angle_beta 170.6133 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.305839500 0.743999830 0.993328620 C2 C -0.551352220 0.343105450 0.665330650 C3 C -0.531749520 0.961586770 0.709773220 C4 C 0.229380290 0.533784370 0.972152830 C5 C 0.013242840 0.438110460 0.889200990 C6 C -0.418877030 1.085146160 0.790422990 C7 C -0.304363350 0.830021530 0.766632070 C8 C -0.832558570 1.034926520 0.606595570 C9 C -0.321114090 0.443446930 0.753769190 C10 C -0.196581910 0.954237580 0.845373780 C11 C -0.076678520 0.243113750 0.861894200 C12 C -0.437358230 0.545770120 0.702029670 C13 C 0.354984010 0.784146600 0.987353630 C14 C 0.086803700 0.884431500 0.942370650 C15 C -0.311095170 0.756081370 0.743337570 C16 C -0.226773570 0.639234050 0.782839980 C17 C 0.680534660 0.847983000 1.075092480 C18 C 0.108455440 0.632734150 0.918676380 C19 C 0.682728470 0.812238900 1.098444330 C20 C 0.030901210 0.823411760 0.902475140 C21 C 0.343033460 0.892489330 0.914486190 C22 C -0.580638400 0.898201140 0.672101910 C23 C 0.018282180 0.825630120 0.828960800 C24 C 0.019894400 0.790731820 0.851555870 C25 C 0.348759540 0.854909970 0.940380330 C26 C 1.012048600 0.911823130 1.165187300 C27 C -0.747468060 1.096028660 0.658502570 C28 C -0.400629560 0.242556500 0.730942340 C29 C 0.702856440 0.920342620 1.038347300 N1 N -0.149277700 1.016712590 0.882142960 N2 N 0.126886990 0.337303890 0.939825360 N3 N 1.005326990 0.876862470 1.184537930 H1 H 0.564447470 0.738935980 1.098121590 H2 H 0.090767610 1.011327040 0.979224880 H3 H 0.486985260 0.528777570 1.076538460 H4 H 0.366209810 0.333678270 1.036755970 H5 H -0.696037570 0.547123190 0.597382670 H6 H 0.344442390 0.879360770 1.046763800 H7 H -0.569326890 0.761138750 0.638699150 H8 H 0.940270640 0.807192650 1.202812460 H9 H -0.841792480 0.905714160 0.566939620 H10 H -0.232441890 0.831872350 0.726529980 H11 H 1.242400510 0.871844510 1.280841710 H12 H 0.717184680 0.948280490 1.026409810 H13 H -0.555342860 0.166667940 0.671914240 H14 H -0.955263590 1.150857640 0.588390190 H15 H 0.039663250 0.169246590 0.912361800 H16 H -0.350696970 1.129851310 0.830832920 H17 H 1.281740430 0.932138570 1.258374190 O1 O -1.126799020 1.042454920 0.487862840 O2 O 0.056608870 0.899119850 0.797801630 O3 O -0.843751410 0.346063760 0.546981600 #END data_TH1_00986 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,1/2+z 3 1/2-x,1/2+y,1/2+z 4 1/2+x,1/2-y,+z _cell_length_a 10.786 _cell_length_b 22.5972 _cell_length_c 10.98 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.925833910 0.945701420 0.490869380 C2 C 1.275313660 0.840963930 0.829479120 C3 C 0.685978670 1.036255260 0.744064260 C4 C 1.153365140 0.927734770 0.556533340 C5 C 1.235399270 0.901598380 0.640814270 C6 C 0.625611650 1.155304350 0.713961810 C7 C 0.795053200 0.949443040 0.673425300 C8 C 0.602735840 1.064629860 0.834863240 C9 C 1.189702740 0.868732790 0.740021180 C10 C 0.733632490 1.068471610 0.644844540 C11 C 1.444230100 0.883092240 0.707434760 C12 C 1.060733100 0.862270690 0.754089630 C13 C 0.848030270 0.892643390 0.450970290 C14 C 0.812476820 1.041111690 0.559281620 C15 C 0.839006430 0.885177420 0.673467520 C16 C 0.980529130 0.887750570 0.671924350 C17 C 0.749212210 0.825821490 0.311339670 C18 C 1.027635650 0.920640340 0.572690990 C19 C 0.823063330 0.876250910 0.332694040 C20 C 0.842267130 0.982298970 0.574194580 C21 C 0.623644420 0.739405150 0.387874080 C22 C 0.718108510 0.976219340 0.756843340 C23 C 0.728765490 0.810528760 0.529119730 C24 C 0.800822170 0.859737210 0.550134710 C25 C 0.701630340 0.792664530 0.409271300 C26 C 0.651009850 0.759453540 0.169880670 C27 C 0.576660970 1.126873790 0.811330290 C28 C 1.406401980 0.850965620 0.804718160 C29 C 0.602417140 0.725653790 0.259875230 N1 N 0.701852780 1.127547090 0.632510730 N2 N 1.362363370 0.907893580 0.627221890 N3 N 0.722343230 0.808138280 0.193494650 H1 H 0.962231840 0.971075090 0.414328280 H2 H 0.736055240 1.150513940 0.561446450 H3 H 1.189581110 0.953013930 0.480282080 H4 H 1.394855590 0.931431170 0.556174130 H5 H 1.028508070 0.836713870 0.831408510 H6 H 0.848754200 1.066368350 0.483026810 H7 H 0.802663900 0.859846060 0.749898600 H8 H 0.859325950 0.901537030 0.256473920 H9 H 0.679891790 0.952646770 0.834198540 H10 H 0.690741430 0.784069080 0.602510240 H11 H 0.756485250 0.831928960 0.123559180 H12 H 0.546323400 0.687398050 0.238250550 H13 H 1.473467300 0.831907590 0.866557020 H14 H 0.516639470 1.150064250 0.874166220 H15 H 1.541193540 0.890987410 0.687557630 H16 H 0.607297010 1.201524930 0.694993540 H17 H 0.636252850 0.749931930 0.074288590 O1 O 0.560265640 1.037298800 0.922003250 O2 O 0.581263540 0.709922960 0.472034790 O3 O 1.237288210 0.812159510 0.916590110 #END data_TH1_00987 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 37.3444 _cell_length_b 35.3101 _cell_length_c 6.9233 _cell_angle_alpha 90.0 _cell_angle_beta 74.7113 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.203866060 0.632479230 0.500000350 C2 C 0.080300050 0.560097550 0.285796280 C3 C 0.203054500 0.740797400 0.213006920 C4 C 0.141753100 0.595755810 0.608724620 C5 C 0.112178890 0.578446050 0.550761830 C6 C 0.203470850 0.808450730 0.419899090 C7 C 0.203125640 0.672393450 0.211174060 C8 C 0.202761470 0.777103880 0.104600420 C9 C 0.111340810 0.578265810 0.348705620 C10 C 0.203535460 0.740347270 0.415590870 C11 C 0.054411100 0.544337400 0.640452150 C12 C 0.140473260 0.595632540 0.204835570 C13 C 0.237513490 0.612615630 0.363971780 C14 C 0.203815670 0.705752410 0.516896970 C15 C 0.202971690 0.632537590 0.125557080 C16 C 0.169359340 0.612541840 0.261133670 C17 C 0.295297480 0.578709550 0.278503700 C18 C 0.169864660 0.612521000 0.464548490 C19 C 0.266159830 0.595932820 0.423757330 C20 C 0.203610500 0.672339280 0.414618140 C21 C 0.325742560 0.560457140 -0.079121480 C22 C 0.202854310 0.706185540 0.112537340 C23 C 0.265507440 0.595811090 0.018940200 C24 C 0.237046550 0.612636240 0.160499070 C25 C 0.295168700 0.578531840 0.075394280 C26 C 0.353174650 0.544762040 0.196256240 C27 C 0.203008010 0.810868920 0.225328510 C28 C 0.051921960 0.543168730 0.448879560 C29 C 0.354738170 0.543602200 -0.001341160 N1 N 0.203730200 0.774454210 0.514070390 N2 N 0.083466260 0.561340930 0.692015490 N3 N 0.324525970 0.561686270 0.333613250 H1 H 0.204240010 0.632456230 0.656966840 H2 H 0.204074960 0.774065460 0.659022190 H3 H 0.142135820 0.595740330 0.765059590 H4 H 0.084121610 0.561505310 0.836507700 H5 H 0.139009420 0.595014830 0.050562500 H6 H 0.204188050 0.705715710 0.673247350 H7 H 0.202596620 0.632563130 -0.031169550 H8 H 0.266525100 0.595917090 0.580118210 H9 H 0.202484730 0.707495570 -0.043354880 H10 H 0.266227360 0.595197170 -0.138579780 H11 H 0.324561570 0.561847090 0.479026990 H12 H 0.377781910 0.530000020 -0.106337790 H13 H 0.028578060 0.529501160 0.412852360 H14 H 0.202809510 0.838196310 0.155055250 H15 H 0.033606950 0.531915440 0.763567070 H16 H 0.203660300 0.833216320 0.511950830 H17 H 0.374450710 0.532397960 0.256806370 O1 O 0.202331690 0.778090460 -0.072000170 O2 O 0.326141670 0.560015780 -0.256959860 O3 O 0.079059090 0.559653140 0.110396040 #END data_TH1_00988 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,1/2+y,1/2-z 4 1/2-x,-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,1/2-y,1/2+z 8 1/2+x,+y,1/2-z _cell_length_a 23.3805 _cell_length_b 10.4077 _cell_length_c 21.6477 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.409011140 0.335541000 0.819216870 C2 C 0.370059960 0.882565550 0.848099420 C3 C 0.587294370 0.316197880 0.869683860 C4 C 0.348697570 0.520912660 0.865339720 C5 C 0.340639390 0.654604830 0.871277620 C6 C 0.626624370 0.140726000 0.957202920 C7 C 0.508852970 0.405888200 0.811268010 C8 C 0.649329260 0.314857150 0.884820670 C9 C 0.378131560 0.741381310 0.842172600 C10 C 0.548990750 0.231074030 0.898683800 C11 C 0.286728350 0.831704280 0.912528500 C12 C 0.423899120 0.692897430 0.806973020 C13 C 0.410275240 0.319024380 0.749109830 C14 C 0.490251320 0.233176500 0.883966370 C15 C 0.478918320 0.493902480 0.764963770 C16 C 0.431831370 0.562444540 0.801128670 C17 C 0.385066250 0.228750260 0.650720110 C18 C 0.393866380 0.476343890 0.830591490 C19 C 0.378878110 0.231599560 0.715495960 C20 C 0.470844880 0.319878960 0.840727010 C21 C 0.429614280 0.311762970 0.552481620 C22 C 0.566169880 0.403694920 0.825688520 C23 C 0.454231700 0.402122310 0.656374760 C24 C 0.448249350 0.405036570 0.719600420 C25 C 0.422732000 0.313874660 0.620762270 C26 C 0.359205790 0.136915780 0.552677970 C27 C 0.665700010 0.219897620 0.931037020 C28 C 0.321187500 0.920264480 0.885758200 C29 C 0.394651500 0.216047130 0.521029100 N1 N 0.569904950 0.145078970 0.941962560 N2 N 0.295645710 0.702601200 0.905899540 N3 N 0.354127690 0.142001850 0.615553740 H1 H 0.379707810 0.269156850 0.841961960 H2 H 0.542421350 0.084256650 0.962655220 H3 H 0.319520310 0.454755720 0.887989480 H4 H 0.268873560 0.640335470 0.926687640 H5 H 0.452001890 0.762202600 0.785156150 H6 H 0.461047130 0.167071150 0.906610570 H7 H 0.508179890 0.560186820 0.742257300 H8 H 0.349696350 0.165483460 0.738166530 H9 H 0.596755040 0.467942110 0.804190130 H10 H 0.482865070 0.466348220 0.631928210 H11 H 0.327202090 0.081180830 0.637086060 H12 H 0.397725680 0.209658620 0.471272590 H13 H 0.313008850 1.021751390 0.891874650 H14 H 0.710281100 0.214112170 0.944077270 H15 H 0.250223360 0.857876090 0.940651060 H16 H 0.637978720 0.069593830 0.991608700 H17 H 0.332907010 0.065230960 0.530114630 O1 O 0.683404750 0.388319720 0.860055100 O2 O 0.462245960 0.385162450 0.525503550 O3 O 0.402293020 0.959780050 0.823096110 #END data_TH1_00989 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 6.9276 _cell_length_b 28.824 _cell_length_c 36.0062 _cell_angle_alpha 90.0 _cell_angle_beta 59.8334 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.041116950 0.626277690 0.900730770 C2 C -0.790538280 0.627230600 1.063628460 C3 C -0.077017360 0.741753040 0.838515630 C4 C -0.164062260 0.626272280 0.983885160 C5 C -0.369690750 0.626519060 1.022831680 C6 C 0.233779280 0.813074510 0.800662680 C7 C -0.184761030 0.669211840 0.877332050 C8 C -0.128741940 0.780478720 0.817622180 C9 C -0.572669200 0.626970500 1.022760880 C10 C 0.124034320 0.740857310 0.839302420 C11 C -0.571714960 0.626569100 1.100086020 C12 C -0.567801060 0.627177720 0.983215900 C13 C 0.014462930 0.584188680 0.877907750 C14 C 0.171362450 0.703957810 0.859199960 C15 C -0.331717730 0.627116780 0.899721760 C16 C -0.367265240 0.626939310 0.945172710 C17 C 0.115093020 0.512040920 0.839333300 C18 C -0.164627410 0.626482790 0.945695350 C19 C 0.165284880 0.548496230 0.859221550 C20 C 0.017769830 0.668732820 0.877894100 C21 C -0.140746950 0.473796930 0.817673240 C22 C -0.230666930 0.705253410 0.857895430 C23 C -0.236787080 0.549010100 0.857923210 C24 C -0.188074650 0.584620900 0.877346840 C25 C -0.086003940 0.512050550 0.838550870 C26 C 0.219217890 0.439788950 0.800705810 C27 C 0.043760600 0.816040100 0.798778690 C28 C -0.772678160 0.627003020 1.102270360 C29 C 0.028988810 0.437692500 0.798827410 N1 N 0.274915000 0.776826380 0.820205200 N2 N -0.375006680 0.626327160 1.061797620 N3 N 0.263168590 0.475625010 0.820238820 H1 H 0.197407440 0.625928130 0.901153870 H2 H 0.418669470 0.776114420 0.820805460 H3 H -0.008346860 0.625925510 0.984292130 H4 H -0.229569510 0.626006780 1.061772390 H5 H -0.726911380 0.627530650 0.984253730 H6 H 0.327017680 0.703595060 0.859629340 H7 H -0.487772340 0.627469610 0.899299520 H8 H 0.320953790 0.548160140 0.859646120 H9 H -0.383881410 0.706963670 0.856741510 H10 H -0.390115270 0.547998520 0.856772380 H11 H 0.406960970 0.475689240 0.820836140 H12 H -0.000935070 0.408875960 0.783137020 H13 H -0.925404540 0.627187540 1.133063060 H14 H 0.016084600 0.845168010 0.783086960 H15 H -0.555131040 0.626388200 1.128438800 H16 H 0.363792840 0.839150240 0.786850450 H17 H 0.347199270 0.413298420 0.786892630 O1 O -0.303127290 0.781895910 0.816608880 O2 O -0.315162620 0.473181280 0.816641950 O3 O -0.969297100 0.627639530 1.064241000 #END data_TH1_00990 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,1/2+y,1/2-z 4 1/2-x,-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,1/2-y,1/2+z 8 1/2+x,+y,1/2-z _cell_length_a 13.1121 _cell_length_b 34.5127 _cell_length_c 11.7167 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.232071660 0.124217880 0.925889850 C2 C 0.070922710 0.261892880 0.706757080 C3 C 0.211839830 0.043449210 0.645816890 C4 C 0.251099500 0.197015090 0.876628080 C5 C 0.209438900 0.229852490 0.822290600 C6 C 0.378231200 -0.001686860 0.580614270 C7 C 0.139738950 0.091940360 0.770655690 C8 C 0.199396160 0.016203000 0.548490500 C9 C 0.115610650 0.227459110 0.764366000 C10 C 0.305295670 0.046557330 0.704198320 C11 C 0.221881860 0.297347670 0.773208430 C12 C 0.063750080 0.191775960 0.761343300 C13 C 0.144576180 0.111818260 1.003850660 C14 C 0.316229580 0.072487510 0.796384610 C15 C 0.058528720 0.119026270 0.819384280 C16 C 0.104297130 0.159696090 0.814324190 C17 C 0.063252670 0.092671500 1.178615950 C18 C 0.198582820 0.162494600 0.872209010 C19 C 0.151781180 0.103818760 1.118710990 C20 C 0.234005760 0.094777790 0.828561310 C21 C -0.125009660 0.078018170 1.184345840 C22 C 0.129206300 0.066615080 0.680702940 C23 C -0.036066240 0.098109200 1.004647350 C24 C 0.050259150 0.108991220 0.946040820 C25 C -0.031139600 0.089745690 1.122069140 C26 C -0.016630200 0.073536440 1.354574160 C27 C 0.290540460 -0.006081450 0.520905790 C28 C 0.132069250 0.297015630 0.716111710 C29 C -0.109674690 0.070166290 1.305358030 N1 N 0.386480770 0.023723110 0.669669150 N2 N 0.260311990 0.265004950 0.825097720 N3 N 0.067869820 0.084419200 1.294172430 H1 H 0.304822460 0.126393860 0.970531950 H2 H 0.453280290 0.025993900 0.711565440 H3 H 0.323564170 0.199169600 0.921101270 H4 H 0.327440200 0.266650660 0.866587580 H5 H -0.008298560 0.190886920 0.716048870 H6 H 0.388680450 0.074664810 0.840876510 H7 H -0.014108020 0.116853030 0.774801680 H8 H 0.224259560 0.105986480 1.163150660 H9 H 0.058293820 0.063538710 0.634015040 H10 H -0.109857570 0.095583760 0.963600990 H11 H 0.135490050 0.086531090 1.334461220 H12 H -0.175085890 0.061489890 1.355450810 H13 H 0.103691820 0.323089010 0.675937850 H14 H 0.286424420 -0.026429950 0.450855190 H15 H 0.268347270 0.323159510 0.781077930 H16 H 0.446706030 -0.017983830 0.561377330 H17 H -0.003761040 0.067826300 1.444331060 O1 O 0.118546930 0.013079260 0.496484800 O2 O -0.208011540 0.075288160 1.136566910 O3 O -0.010770720 0.260391980 0.655787980 #END data_TH1_00991 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,-z _cell_length_a 16.1627 _cell_length_b 10.3625 _cell_length_c 17.7629 _cell_angle_alpha 129.0196 _cell_angle_beta 143.1067 _cell_angle_gamma 47.5323 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.982446000 0.702062970 0.634661100 C2 C 1.006966670 1.395200850 0.839088030 C3 C 0.644689770 0.854135170 0.616626380 C4 C 0.976831400 0.940825790 0.619362120 C5 C 0.983243450 1.110113840 0.671936520 C6 C 0.401463200 0.749077630 0.393943550 C7 C 0.873278790 0.852956790 0.728249160 C8 C 0.532515510 0.911394240 0.617269120 C9 C 1.000053570 1.216467980 0.782770520 C10 C 0.629255080 0.749192320 0.506435640 C11 C 0.978876170 1.337965580 0.663897500 C12 C 1.010396940 1.151546000 0.840620360 C13 C 1.124971370 0.610775510 0.749506510 C14 C 0.736318320 0.695636060 0.506914010 C15 C 1.013546030 0.896038290 0.839580170 C16 C 1.004154220 0.986357180 0.789438730 C17 C 1.355990170 0.378948200 0.865206910 C18 C 0.987260130 0.880888800 0.678104400 C19 C 1.230074060 0.444088540 0.750669620 C20 C 0.856454290 0.747569790 0.616947710 C21 C 1.506555030 0.415183670 1.098125600 C22 C 0.768676400 0.905097520 0.727607850 C23 C 1.264914290 0.652301000 0.972586430 C24 C 1.141944640 0.716091140 0.860882280 C25 C 1.374238880 0.482469580 0.976786310 C26 C 1.587041210 0.145045620 0.979231700 C27 C 0.409657950 0.849925100 0.496564470 C28 C 0.994908710 1.446818410 0.770182640 C29 C 1.611313010 0.237716640 1.089788970 N1 N 0.507118510 0.699251080 0.397359950 N2 N 0.973059140 1.174375720 0.615199680 N3 N 1.463752730 0.211858640 0.869624770 H1 H 0.969402090 0.620753210 0.548756460 H2 H 0.496298480 0.624158220 0.318624810 H3 H 0.963834840 0.859794630 0.533793620 H4 H 0.961026640 1.098055880 0.535897530 H5 H 1.023260810 1.236647340 0.925819990 H6 H 0.723371460 0.614645550 0.421368840 H7 H 1.026558190 0.977231890 0.925348930 H8 H 1.217042740 0.363126990 0.665083060 H9 H 0.777338630 0.985875550 0.810843760 H10 H 1.282221110 0.728683000 1.060089890 H11 H 1.450467580 0.138013310 0.789672760 H12 H 1.709960750 0.181195060 1.174926730 H13 H 0.999127550 1.575515450 0.806358410 H14 H 0.324270120 0.887181300 0.490847640 H15 H 0.969760710 1.374003850 0.611451000 H16 H 0.311058910 0.702176820 0.303493440 H17 H 1.663590920 0.013064060 0.971202840 O1 O 0.543967440 1.002942470 0.712363540 O2 O 1.524464290 0.503388020 1.196408570 O3 O 1.021539760 1.489953810 0.935641250 #END data_TH1_00992 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 15.6786 _cell_length_b 13.4263 _cell_length_c 14.3072 _cell_angle_alpha 90.0 _cell_angle_beta 109.3164 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.204373590 0.902189700 0.823146820 C2 C 0.479520280 1.147594940 0.748792610 C3 C -0.033713430 1.025165610 0.606582230 C4 C 0.355447420 0.914897510 0.787261730 C5 C 0.420898620 0.977055340 0.769412750 C6 C -0.161916540 0.903499800 0.474401890 C7 C 0.106925120 1.041606170 0.741877440 C8 C -0.114173790 1.072653560 0.533910230 C9 C 0.410938730 1.081294400 0.767534310 C10 C -0.022027290 0.921144870 0.609082450 C11 C 0.560672490 0.994711300 0.735904310 C12 C 0.334608820 1.122824640 0.783731550 C13 C 0.200080040 0.943822670 0.920860650 C14 C 0.054527800 0.876912800 0.678322660 C15 C 0.184372340 1.094636330 0.820044900 C16 C 0.270658190 1.062274290 0.801159450 C17 C 0.200542560 0.939473450 1.088821800 C18 C 0.281479680 0.957707150 0.802857170 C19 C 0.205746440 0.889366240 1.004265130 C20 C 0.117839700 0.937051390 0.743605290 C21 C 0.184153510 1.097219290 1.176898990 C22 C 0.032161590 1.084646500 0.674249320 C23 C 0.184151760 1.097161990 1.001828160 C24 C 0.189212950 1.048382440 0.919230420 C25 C 0.189726060 1.043565910 1.088177550 C26 C 0.201165750 0.933395710 1.257040300 C27 C -0.177227610 1.002954740 0.468074570 C28 C 0.555177030 1.095405440 0.733125000 C29 C 0.190787400 1.033257130 1.261323990 N1 N -0.086967780 0.862802440 0.542396040 N2 N 0.496074890 0.936398900 0.753424440 N3 N 0.205998520 0.886924980 1.173901730 H1 H 0.212756150 0.821516720 0.824442500 H2 H -0.078469620 0.788388630 0.544317850 H3 H 0.363769510 0.834537520 0.788555560 H4 H 0.503061630 0.861794430 0.754795830 H5 H 0.328913400 1.203317760 0.781801890 H6 H 0.062905960 0.796559720 0.679640370 H7 H 0.175999180 1.175187070 0.818743120 H8 H 0.214089970 0.809009880 1.005528980 H9 H 0.021184510 1.164472590 0.670421970 H10 H 0.175827140 1.177206850 1.003706260 H11 H 0.213736550 0.812448240 1.174197360 H12 H 0.187183670 1.067825910 1.328196220 H13 H 0.607391210 1.139493690 0.719081780 H14 H -0.237182230 1.032883270 0.413456930 H15 H 0.616358670 0.954633120 0.724454190 H16 H -0.207978910 0.850577920 0.426141900 H17 H 0.206220090 0.884682170 1.318994830 O1 O -0.125572520 1.163207540 0.530538050 O2 O 0.174699120 1.187931230 1.177796800 O3 O 0.472040830 1.238643770 0.746831040 #END data_TH1_00993 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,-z _cell_length_a 23.0388 _cell_length_b 10.3119 _cell_length_c 11.4023 _cell_angle_alpha 90.0 _cell_angle_beta 98.1852 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.193983310 1.185423240 0.179896890 C2 C 0.166062080 1.732944140 0.273810690 C3 C 0.379956340 1.174244740 0.164882380 C4 C 0.155382260 1.365853420 0.306655250 C5 C 0.149464690 1.499825030 0.326674160 C6 C 0.452754290 0.994644930 0.296216580 C7 C 0.283069900 1.263153670 0.107658900 C8 C 0.443659160 1.175932710 0.155384600 C9 C 0.172042650 1.591416930 0.253563650 C10 C 0.356572400 1.084274330 0.238340040 C11 C 0.114900830 1.672603160 0.440386890 C12 C 0.200686550 1.547478600 0.159966170 C13 C 0.167065440 1.172951320 0.049987950 C14 C 0.296093780 1.083538600 0.246654140 C15 C 0.236109180 1.352733290 0.043494630 C16 C 0.206504880 1.416760370 0.140298410 C17 C 0.104643850 1.086075030 -0.118290070 C18 C 0.183627560 1.325799170 0.214370740 C19 C 0.124929260 1.084763900 0.004354320 C20 C 0.260150470 1.172282160 0.181753030 C21 C 0.105995410 1.178365900 -0.322589640 C22 C 0.342108670 1.263725160 0.099650760 C23 C 0.170080330 1.264968440 -0.143857140 C24 C 0.189933030 1.263826610 -0.024178160 C25 C 0.127050220 1.176061740 -0.193122360 C26 C 0.041766630 0.997563530 -0.285589600 C27 C 0.478031450 1.078495400 0.227304090 C28 C 0.135590190 1.765665260 0.373437000 C29 C 0.061468250 1.081464690 -0.362384400 N1 N 0.393927370 0.996337340 0.302431360 N2 N 0.121310120 1.543354510 0.418731820 N3 N 0.062305000 0.998689700 -0.167025480 H1 H 0.176326650 1.115287840 0.237079740 H2 H 0.377100960 0.932046420 0.354935230 H3 H 0.137802920 1.295960720 0.363594800 H4 H 0.105191660 1.477647360 0.470937570 H5 H 0.217583650 1.620429530 0.105300420 H6 H 0.278486900 1.013696570 0.303601330 H7 H 0.253743220 1.422763120 -0.013595510 H8 H 0.107353880 1.014910890 0.061336050 H9 H 0.361470180 1.331713550 0.043917440 H10 H 0.186443870 1.332984450 -0.203828740 H11 H 0.046334430 0.934386280 -0.113315940 H12 H 0.044352880 1.078129960 -0.455718860 H13 H 0.129830660 1.867139600 0.392822440 H14 H 0.524710390 1.074718880 0.224290760 H15 H 0.092149660 1.695040300 0.514726580 H16 H 0.477572000 0.921611710 0.350242730 H17 H 0.008712040 0.924925600 -0.313503960 O1 O 0.464891320 1.253627100 0.091858450 O2 O 0.124997440 1.256034830 -0.389310560 O3 O 0.185464610 1.814319700 0.211074340 #END data_TH1_00994 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 46.594 _cell_length_b 14.9753 _cell_length_c 13.1461 _cell_angle_alpha 90.0 _cell_angle_beta 102.8168 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.151415600 0.671889160 0.210405730 C2 C 0.151577780 0.967749230 -0.074124210 C3 C 0.224559220 0.520042380 0.150192660 C4 C 0.151330070 0.842552780 0.178441870 C5 C 0.151376430 0.912680750 0.106909320 C6 C 0.269986980 0.461913750 0.312117610 C7 C 0.178491270 0.598536730 0.093614940 C8 C 0.249080620 0.467969370 0.123708050 C9 C 0.151529800 0.894349940 0.002021840 C10 C 0.224123170 0.539827740 0.254504890 C11 C 0.151324450 1.070214540 0.071339030 C12 C 0.151639560 0.804890210 -0.030654940 C13 C 0.124681540 0.617562460 0.155662790 C14 C 0.200756830 0.589245790 0.278718140 C15 C 0.151703010 0.636220690 0.016966650 C16 C 0.151595750 0.736359850 0.039052470 C17 C 0.078951020 0.538781660 0.138036340 C18 C 0.151439220 0.755687290 0.144164490 C19 C 0.102124500 0.588536190 0.199586640 C20 C 0.178320420 0.617944160 0.198695800 C21 C 0.054506880 0.466587440 -0.032396570 C22 C 0.201314540 0.550292670 0.070129700 C23 C 0.102186240 0.549592220 -0.009400510 C24 C 0.124822680 0.598156960 0.050556600 C25 C 0.078824870 0.519000970 0.033271340 C26 C 0.033156630 0.460192990 0.122120190 C27 C 0.271742730 0.440624730 0.213547760 C28 C 0.151469430 1.057190640 -0.030501180 C29 C 0.031700780 0.438890840 0.020971610 N1 N 0.247029610 0.509971290 0.333127740 N2 N 0.151275740 1.000784130 0.138845020 N3 N 0.055932940 0.508580410 0.179820760 H1 H 0.151296500 0.686841510 0.291495620 H2 H 0.246672490 0.524203620 0.407710970 H3 H 0.151212370 0.857416990 0.259221140 H4 H 0.151167760 1.013745740 0.213932220 H5 H 0.151759850 0.793006500 -0.111898490 H6 H 0.200628950 0.604155500 0.359478430 H7 H 0.151824330 0.621291430 -0.063998810 H8 H 0.102013550 0.603436260 0.280362770 H9 H 0.202298450 0.533956210 -0.009355380 H10 H 0.101443290 0.533248860 -0.090272400 H11 H 0.056068290 0.522810570 0.254800490 H12 H 0.013389420 0.400504070 -0.022608080 H13 H 0.151505810 1.113518590 -0.081964380 H14 H 0.290194120 0.402516080 0.199459350 H15 H 0.151238390 1.136151980 0.105140460 H16 H 0.286606510 0.442189740 0.379821790 H17 H 0.016425600 0.440212350 0.163072100 O1 O 0.249864810 0.450056980 0.033248890 O2 O 0.054001370 0.448628630 -0.123881350 O3 O 0.151720470 0.953139910 -0.165888460 #END data_TH1_00995 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,+y,1/2-z 4 1/2-x,1/2-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,-y,1/2+z 8 1/2+x,1/2+y,1/2-z _cell_length_a 45.6691 _cell_length_b 14.9434 _cell_length_c 13.185 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.151352820 0.670016800 0.495990900 C2 C 0.150234050 0.971523990 0.219070950 C3 C 0.223949560 0.520930630 0.372440640 C4 C 0.150940990 0.841575950 0.468138400 C5 C 0.150670940 0.913115620 0.398416330 C6 C 0.269609650 0.461031190 0.495221780 C7 C 0.177954860 0.599338750 0.355663030 C8 C 0.248269590 0.469893200 0.324715580 C9 C 0.150521200 0.896624390 0.293317520 C10 C 0.223815050 0.538881830 0.477231590 C11 C 0.150298680 1.071584950 0.366638460 C12 C 0.150647700 0.807578580 0.258591420 C13 C 0.124726220 0.615838990 0.462110370 C14 C 0.200637700 0.587330930 0.521683410 C15 C 0.151083680 0.637737500 0.302115400 C16 C 0.150912460 0.737672220 0.326529020 C17 C 0.079397190 0.535984350 0.480252410 C18 C 0.151058440 0.755157900 0.431877220 C19 C 0.102517830 0.585363490 0.523734980 C20 C 0.178086410 0.616904740 0.460993770 C21 C 0.054706800 0.466029900 0.328762640 C22 C 0.200594030 0.552038190 0.312409670 C23 C 0.101980760 0.550073600 0.314471050 C24 C 0.124565120 0.598274580 0.356778800 C25 C 0.078972410 0.518030690 0.375471670 C26 C 0.034009860 0.456289960 0.500156130 C27 C 0.271073580 0.441506730 0.395037000 C28 C 0.150143030 1.060356240 0.264706490 C29 C 0.032278870 0.436711470 0.400036270 N1 N 0.246829950 0.508185370 0.536113760 N2 N 0.150552930 1.000815920 0.432364980 N3 N 0.056726220 0.504357290 0.540095730 H1 H 0.151467000 0.683548430 0.577262610 H2 H 0.246688670 0.521105230 0.611078470 H3 H 0.151055720 0.855024850 0.549097300 H4 H 0.150662130 1.012460360 0.507598250 H5 H 0.150530130 0.797124250 0.177236370 H6 H 0.200742200 0.600825490 0.602632790 H7 H 0.150972050 0.624226850 0.220966430 H8 H 0.102639210 0.598848560 0.604686040 H9 H 0.201344850 0.537114560 0.231995930 H10 H 0.101013670 0.535121080 0.234092010 H11 H 0.057074860 0.517281190 0.615051460 H12 H 0.014023770 0.398532920 0.370738630 H13 H 0.149943920 1.117711190 0.214678890 H14 H 0.289390190 0.404075220 0.364971980 H15 H 0.150230550 1.137043870 0.401923340 H16 H 0.286338440 0.440511340 0.548613730 H17 H 0.017561440 0.435088030 0.554245830 O1 O 0.248790180 0.453580940 0.233490620 O2 O 0.053944450 0.449654530 0.237572730 O3 O 0.150109590 0.958527050 0.127147790 #END data_TH1_00996 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 1/2-x,1/2+y,-z 4 -x,-y,+z _cell_length_a 22.1241 _cell_length_b 10.3857 _cell_length_c 10.9309 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.659112410 0.826245760 0.650533870 C2 C 0.623387690 1.375367360 0.714199400 C3 C 0.850475940 0.801589490 0.722505150 C4 C 0.599933170 1.013513580 0.751194780 C5 C 0.592662680 1.147681460 0.764313470 C6 C 0.897092310 0.624277330 0.889080500 C7 C 0.764193310 0.893934300 0.619399440 C8 C 0.916922330 0.798421140 0.742766700 C9 C 0.630628230 1.233691750 0.701092710 C10 C 0.811657610 0.717258690 0.785646070 C11 C 0.539835540 1.326498860 0.854348370 C12 C 0.676072660 1.183957270 0.624408460 C13 C 0.655366030 0.809953490 0.511846290 C14 C 0.748718680 0.721095000 0.765701800 C15 C 0.729882750 0.983171570 0.532680840 C16 C 0.683236460 1.053038430 0.611497490 C17 C 0.621268910 0.720624000 0.321330480 C18 C 0.644802050 0.967717260 0.675499080 C19 C 0.619365280 0.723383340 0.450238570 C20 C 0.725713770 0.808705990 0.683400310 C21 C 0.661737590 0.802952250 0.120458820 C22 C 0.825611390 0.890048630 0.638978090 C23 C 0.695602690 0.892360880 0.321936850 C24 C 0.693806210 0.895185950 0.447751150 C25 C 0.659346930 0.804977500 0.256396570 C26 C 0.586500520 0.629748020 0.131600740 C27 C 0.936889930 0.702610020 0.831411230 C28 C 0.574781090 1.414372830 0.796212040 C29 C 0.622082830 0.708166400 0.063665350 N1 N 0.836258610 0.630313570 0.867791940 N2 N 0.547989900 1.196907900 0.839736030 N3 N 0.585645210 0.634725100 0.256585740 H1 H 0.629447480 0.760463380 0.699941920 H2 H 0.808399030 0.570061250 0.912869200 H3 H 0.570395690 0.947955690 0.800395160 H4 H 0.520878270 1.135188640 0.884889830 H5 H 0.704555730 1.252696800 0.577023310 H6 H 0.719152750 0.655589610 0.814895460 H7 H 0.759505810 1.048854950 0.483355420 H8 H 0.589824800 0.657866410 0.499480810 H9 H 0.856703000 0.953648090 0.591831240 H10 H 0.724427750 0.956006760 0.269269920 H11 H 0.558433360 0.574454740 0.303234830 H12 H 0.621750270 0.701886150 -0.035096870 H13 H 0.567203520 1.516272660 0.809668710 H14 H 0.984766030 0.695492300 0.850237930 H15 H 0.503516770 1.353642560 0.915592450 H16 H 0.911076780 0.552533950 0.955200850 H17 H 0.556752110 0.558758760 0.091044290 O1 O 0.951515550 0.871169290 0.688634000 O2 O 0.694651610 0.875687440 0.062180210 O3 O 0.656044700 1.451928400 0.659887170 #END data_TH1_00997 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,-z _cell_length_a 19.611 _cell_length_b 11.4511 _cell_length_c 14.6922 _cell_angle_alpha 90.0 _cell_angle_beta 77.049 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.436538440 1.230283300 0.207588760 C2 C 0.198677260 1.399145690 0.485509890 C3 C 0.547296340 1.554365800 0.133854560 C4 C 0.356845950 1.213643000 0.373411270 C5 C 0.298688110 1.257205660 0.439119270 C6 C 0.689200460 1.575221530 0.132116820 C7 C 0.442868890 1.435788690 0.159416570 C8 C 0.582126560 1.668721500 0.107720370 C9 C 0.260106050 1.352456510 0.416792360 C10 C 0.584763800 1.458333420 0.157282190 C11 C 0.222507240 1.247139440 0.591951590 C12 C 0.280365940 1.403828180 0.327808450 C13 C 0.404787800 1.205922460 0.123573670 C14 C 0.551204940 1.350295300 0.181943080 C15 C 0.366104410 1.406442500 0.164592110 C16 C 0.337115080 1.361430570 0.263590550 C17 C 0.378224880 1.095353110 -0.002994150 C18 C 0.375408430 1.265720990 0.286900690 C19 C 0.410878210 1.103681000 0.073049820 C20 C 0.481102460 1.340039630 0.182788570 C21 C 0.305294460 1.182216990 -0.107077780 C22 C 0.475710180 1.541167420 0.135360860 C23 C 0.334672590 1.293310450 0.025932430 C24 C 0.366510490 1.301598010 0.100170910 C25 C 0.339953470 1.189979060 -0.027033960 C26 C 0.352266180 0.983062190 -0.129367760 C27 C 0.656237640 1.670920750 0.108864840 C28 C 0.183205500 1.338384840 0.574949160 C29 C 0.314729370 1.070730550 -0.156155750 N1 N 0.655206020 1.471587860 0.155740520 N2 N 0.278636110 1.206847400 0.526751290 N3 N 0.383337390 0.993779000 -0.055251780 H1 H 0.466065920 1.156441520 0.225614550 H2 H 0.681913490 1.402757990 0.172527190 H3 H 0.386273210 1.140095020 0.391338770 H4 H 0.306320270 1.138706030 0.542578760 H5 H 0.249592330 1.477017960 0.312785310 H6 H 0.580595470 1.276719450 0.199903550 H7 H 0.336624770 1.480178610 0.146596690 H8 H 0.440297560 1.030148050 0.091019490 H9 H 0.448345630 1.616746260 0.116966260 H10 H 0.304848470 1.364571280 0.005636670 H11 H 0.410748310 0.926180730 -0.037926980 H12 H 0.290777860 1.059570120 -0.215116440 H13 H 0.139107950 1.368226860 0.627984340 H14 H 0.684582850 1.751678750 0.090504660 H15 H 0.211811520 1.200916210 0.657951660 H16 H 0.744218260 1.575187850 0.133357530 H17 H 0.359843660 0.899641280 -0.164963280 O1 O 0.550361760 1.753489870 0.087095770 O2 O 0.271713020 1.263762360 -0.129162300 O3 O 0.164382400 1.482139600 0.467385270 #END data_TH1_00998 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 13.4999 _cell_length_b 17.8181 _cell_length_c 20.1405 _cell_angle_alpha 90.0 _cell_angle_beta 47.621 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.074914340 0.873235290 0.215471090 C2 C 0.208435680 0.877790660 -0.125082250 C3 C -0.203482200 0.687957080 0.343840200 C4 C 0.255780720 0.874444040 0.041481050 C5 C 0.284214070 0.875561680 -0.039935900 C6 C -0.176301250 0.570173840 0.421651440 C7 C -0.122991760 0.805936120 0.263887760 C8 C -0.303164940 0.625928140 0.386959360 C9 C 0.179677630 0.876601410 -0.039650830 C10 C -0.097457110 0.687647600 0.342064810 C11 C 0.446387470 0.876694990 -0.201573640 C12 C 0.046030690 0.876503720 0.043154540 C13 C -0.016069780 0.941696050 0.264014160 C14 C -0.003517230 0.746768580 0.301002670 C15 C -0.120126520 0.875135320 0.217835190 C16 C 0.018090690 0.875410530 0.122683260 C17 C -0.094974290 1.057770190 0.345973190 C18 C 0.124007820 0.874378800 0.121452350 C19 C -0.001829670 0.998235930 0.303656830 C20 C -0.016993210 0.804941430 0.262574770 C21 C -0.299814680 1.122002250 0.392177470 C22 C -0.214587970 0.748186930 0.303998500 C23 C -0.212877210 1.000918810 0.306653310 C24 C -0.122066430 0.942766490 0.265325570 C25 C -0.200980590 1.059513050 0.347754810 C26 C -0.172262810 1.173982770 0.428042620 C27 C -0.280498540 0.567047510 0.425680720 C28 C 0.350650690 0.877729540 -0.206012290 C29 C -0.276394770 1.179044640 0.432148110 N1 N -0.086784780 0.628297900 0.381325880 N2 N 0.415637020 0.875642590 -0.121528630 N3 N -0.083528670 1.115506880 0.386485340 H1 H 0.156674900 0.872435280 0.214479770 H2 H -0.010843590 0.628192000 0.379978790 H3 H 0.337190240 0.873644600 0.040523860 H4 H 0.490277370 0.874893170 -0.121573840 H5 H -0.032149080 0.877312550 0.041088420 H6 H 0.077938940 0.745995410 0.299998900 H7 H -0.201763010 0.875928000 0.218824470 H8 H 0.079616210 0.997419530 0.302662630 H9 H -0.297325690 0.746764750 0.306494480 H10 H -0.295579810 1.003899410 0.309190070 H11 H -0.007601740 1.114145380 0.385130910 H12 H -0.344907490 1.226019020 0.465526730 H13 H 0.378192920 0.878544480 -0.270390680 H14 H -0.349626170 0.520293780 0.458056070 H15 H 0.552523090 0.876642360 -0.260956800 H16 H -0.157853280 0.526968310 0.450031420 H17 H -0.153260870 1.215805780 0.457337300 O1 O -0.396286010 0.625163480 0.389181010 O2 O -0.392951360 1.124525520 0.394472090 O3 O 0.118695760 0.878683190 -0.126244730 #END data_TH1_00999 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 21.7359 _cell_length_b 11.2335 _cell_length_c 21.8492 _cell_angle_alpha 90.0 _cell_angle_beta 104.9609 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.033212390 0.075629610 0.935955570 C2 C 0.229674540 0.437461790 1.000320060 C3 C 0.086418580 -0.093934040 0.780014160 C4 C 0.122163940 0.180191530 1.020864750 C5 C 0.169489680 0.269175580 1.034640830 C6 C 0.100782520 -0.340099720 0.775476420 C7 C 0.061769880 0.079647740 0.834468950 C8 C 0.104834950 -0.146340320 0.724804770 C9 C 0.179909310 0.343316170 0.986361390 C10 C 0.076363940 -0.166378130 0.829094910 C11 C 0.252746340 0.370435690 1.110812320 C12 C 0.142395630 0.327466870 0.923983360 C13 C -0.025825420 0.147389030 0.903250490 C14 C 0.058903070 -0.115724470 0.881220340 C15 C 0.051527750 0.211491400 0.845861610 C16 C 0.096186050 0.240661670 0.910449620 C17 C -0.133766990 0.216584070 0.882709970 C18 C 0.086206690 0.166811840 0.959374960 C19 C -0.083862610 0.144467500 0.917647610 C20 C 0.051812440 0.005888410 0.883437710 C21 C -0.176792560 0.366953660 0.796675430 C22 C 0.078807200 0.030052450 0.783628950 C23 C -0.064670020 0.291559310 0.820246290 C24 C -0.015909660 0.221228890 0.854293360 C25 C -0.124521520 0.290516620 0.833841160 C26 C -0.242028130 0.284643800 0.862937070 C27 C 0.111155440 -0.275542260 0.726742790 C28 C 0.265186250 0.444643370 1.066634370 C29 C -0.236298620 0.357679750 0.815394450 N1 N 0.083892100 -0.288364420 0.825407330 N2 N 0.206491130 0.284963960 1.095979620 N3 N -0.192720570 0.215734990 0.895977540 H1 H 0.025536790 0.018673460 0.973722210 H2 H 0.076672770 -0.340031150 0.860578580 H3 H 0.114504190 0.123437350 1.058468650 H4 H 0.198956170 0.231809630 1.130449880 H5 H 0.151598230 0.385964650 0.887893490 H6 H 0.051252790 -0.172422110 0.918849840 H7 H 0.059195480 0.268355390 0.808151430 H8 H -0.091493560 0.087718890 0.955266170 H9 H 0.086890220 0.083362310 0.745086290 H10 H -0.059083620 0.349428290 0.782344040 H11 H -0.199230130 0.162765380 0.930964170 H12 H -0.276201040 0.411096950 0.790135140 H13 H 0.302105320 0.511379300 1.079861360 H14 H 0.124472580 -0.319096440 0.687912730 H15 H 0.278616940 0.374444020 1.160296380 H16 H 0.105246870 -0.436137340 0.777739810 H17 H -0.285846110 0.276573620 0.877509810 O1 O 0.113831890 -0.084681790 0.681546900 O2 O -0.169682220 0.431990030 0.753876160 O3 O 0.239500690 0.502970970 0.958882010 #END data_TH1_01000 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,-y,1/2-z 3 -x,1/2+y,1/2-z 4 1/2-x,1/2-y,+z 5 -x,-y,-z 6 1/2-x,+y,1/2+z 7 +x,1/2-y,1/2+z 8 1/2+x,1/2+y,-z _cell_length_a 10.5905 _cell_length_b 23.8045 _cell_length_c 21.3297 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.838248760 0.385450920 0.804019550 C2 C 0.549419930 0.303863010 1.016318700 C3 C 1.065186350 0.238893990 0.765885380 C4 C 0.621329000 0.370133580 0.857415200 C5 C 0.554424680 0.349807750 0.909872890 C6 C 1.081689680 0.193562140 0.645666660 C7 C 0.981240720 0.309536360 0.835674110 C8 C 1.145230410 0.188318090 0.756146240 C9 C 0.618959190 0.325439340 0.960745650 C10 C 0.998917600 0.263596730 0.715769030 C11 C 0.356502490 0.334176190 0.962320850 C12 C 0.751483460 0.321598910 0.958589620 C13 C 0.931944170 0.425854310 0.834548820 C14 C 0.923305020 0.311556350 0.725541780 C15 C 0.959765910 0.340586740 0.897439900 C16 C 0.816938000 0.341412390 0.907428530 C17 C 1.044287240 0.512376190 0.850031340 C18 C 0.750980220 0.365794130 0.856653790 C19 C 0.954128690 0.480580930 0.816762490 C20 C 0.915187380 0.333934250 0.784940090 C21 C 1.206013000 0.521754880 0.936103020 C22 C 1.054998940 0.262729480 0.826047470 C23 C 1.085960850 0.432603220 0.917730020 C24 C 0.998004490 0.401506840 0.885311560 C25 C 1.110720640 0.488636070 0.900670410 C26 C 1.155721190 0.599417200 0.864692490 C27 C 1.147794230 0.167780690 0.691786970 C28 C 0.412753330 0.310302650 1.012742230 C29 C 1.222816800 0.579138460 0.913786300 N1 N 1.009123730 0.240044840 0.656616370 N2 N 0.424003250 0.353517480 0.912121020 N3 N 1.068862220 0.567526530 0.833345890 H1 H 0.787308510 0.404255410 0.764856960 H2 H 0.961626280 0.257789660 0.620824560 H3 H 0.570625300 0.388865660 0.818395500 H4 H 0.378020340 0.370966410 0.875666580 H5 H 0.798363060 0.302613850 0.998490590 H6 H 0.872547450 0.330301200 0.686546950 H7 H 1.010627810 0.321806520 0.936541220 H8 H 0.903378080 0.499297760 0.777748720 H9 H 1.107188400 0.242723680 0.863635170 H10 H 1.138683110 0.415556140 0.956916720 H11 H 1.021218050 0.584428020 0.797096670 H12 H 1.290887510 0.605421250 0.937628240 H13 H 0.356733300 0.295402270 1.051741640 H14 H 1.204359000 0.131062430 0.681633180 H15 H 0.255124920 0.339325510 0.958828180 H16 H 1.082435070 0.178917860 0.597586850 H17 H 1.166909700 0.641927030 0.847451210 O1 O 1.203712350 0.166157710 0.799239300 O2 O 1.264944400 0.501808540 0.980376160 O3 O 0.603963260 0.282461330 1.061128520 #END data_TH1_01001 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 37.3068 _cell_length_b 10.7512 _cell_length_c 16.7434 _cell_angle_alpha 90.0 _cell_angle_beta 60.1987 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.348617720 1.087394110 0.855469330 C2 C 0.501046410 1.252559930 0.538793830 C3 C 0.388900350 0.735211470 0.906638480 C4 C 0.403828020 1.259162370 0.775188600 C5 C 0.440973010 1.295939650 0.696959580 C6 C 0.374879830 0.671575440 1.081264800 C7 C 0.382041130 0.883504090 0.806681610 C8 C 0.403632240 0.612215690 0.919286800 C9 C 0.461854730 1.214801390 0.621662640 C10 C 0.368303040 0.818211470 0.980829160 C11 C 0.493454590 1.450944440 0.618168520 C12 C 0.445148870 1.096156510 0.625447650 C13 C 0.322283330 1.049631450 0.812909740 C14 C 0.354461090 0.934598840 0.968048190 C15 C 0.386615830 0.935672510 0.717210450 C16 C 0.408899620 1.060101460 0.701743820 C17 C 0.262445650 1.044575520 0.794471740 C18 C 0.388236590 1.142485050 0.776889130 C19 C 0.282540370 1.088395040 0.841432880 C20 C 0.361394760 0.965987870 0.881767250 C21 C 0.261758090 0.915631760 0.669504330 C22 C 0.395527740 0.769945230 0.819285470 C23 C 0.323249090 0.924528470 0.692028720 C24 C 0.342909030 0.967195510 0.737784110 C25 C 0.282635870 0.962460850 0.719555200 C26 C 0.202181050 1.040848260 0.777255490 C27 C 0.394865490 0.587530900 1.012892390 C28 C 0.515052500 1.377486910 0.543505830 C29 C 0.219828180 0.961821440 0.704755440 N1 N 0.361826980 0.783773050 1.066712780 N2 N 0.457492930 1.412629130 0.693046340 N3 N 0.222476810 1.081734210 0.821411110 H1 H 0.332690170 1.150993290 0.913428510 H2 H 0.347081810 0.843305610 1.119701140 H3 H 0.387953770 1.322481660 0.832936410 H4 H 0.442500980 1.470531620 0.747003710 H5 H 0.461967980 1.035882860 0.566373370 H6 H 0.338594750 0.997978490 1.025759750 H7 H 0.402521220 0.872166220 0.659341760 H8 H 0.266683110 1.151738720 0.899171070 H9 H 0.411475230 0.703974410 0.763594610 H10 H 0.337939270 0.861255700 0.634118220 H11 H 0.208088800 1.140493280 0.875034590 H12 H 0.202962230 0.931142370 0.671267730 H13 H 0.543411190 1.410480880 0.485318640 H14 H 0.404810730 0.499541580 1.026590610 H15 H 0.503369980 1.544000690 0.622911680 H16 H 0.368094130 0.654887320 1.151215500 H17 H 0.171071080 1.076147240 0.804402640 O1 O 0.421660010 0.538574230 0.855463550 O2 O 0.278832880 0.843965210 0.604044580 O3 O 0.519720070 1.183146020 0.472459680 #END data_TH1_01002 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 35.6823 _cell_length_b 18.0628 _cell_length_c 13.4777 _cell_angle_alpha 90.0 _cell_angle_beta 119.3085 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.234247450 0.748865150 0.829353060 C2 C 0.315353320 0.496596150 0.745271150 C3 C 0.110500640 0.742723890 0.524885080 C4 C 0.276029090 0.625425660 0.899447810 C5 C 0.295405600 0.564943530 0.875842230 C6 C 0.034332960 0.746759150 0.534924820 C7 C 0.188115920 0.742863130 0.622239430 C8 C 0.068987260 0.740433070 0.416506440 C9 C 0.295021810 0.560109760 0.771118430 C10 C 0.111600080 0.746846570 0.630563750 C11 C 0.334179330 0.449961460 0.935059680 C12 C 0.274994290 0.616560040 0.690022910 C13 C 0.256504090 0.814547540 0.808615110 C14 C 0.151150600 0.749000460 0.732805020 C15 C 0.233093130 0.741234450 0.635131220 C16 C 0.256065110 0.675629940 0.712912550 C17 C 0.294921370 0.929652240 0.849288920 C18 C 0.256679910 0.679814470 0.818419370 C19 C 0.275702390 0.873200690 0.881410360 C20 C 0.188768560 0.747006940 0.727796440 C21 C 0.314697000 0.985432550 0.709672640 C22 C 0.149484090 0.740768990 0.522536860 C23 C 0.274665220 0.865584820 0.671896060 C24 C 0.255889520 0.810439400 0.703102720 C25 C 0.294533990 0.926231180 0.744460770 C26 C 0.333395280 1.044994870 0.891745470 C27 C 0.031023560 0.742797010 0.430573220 C28 C 0.334942080 0.441964710 0.836142410 C29 C 0.334143910 1.045069580 0.792236540 N1 N 0.073183770 0.748759720 0.632605020 N2 N 0.315130060 0.509298310 0.955472010 N3 N 0.314494370 0.989405670 0.920520070 H1 H 0.234729670 0.752061970 0.910768080 H2 H 0.074046100 0.751710850 0.708315830 H3 H 0.276500990 0.628630330 0.980531040 H4 H 0.315364430 0.512867850 1.030345040 H5 H 0.275243310 0.611209460 0.610238730 H6 H 0.151646580 0.752184560 0.813920220 H7 H 0.232608740 0.738039100 0.553835870 H8 H 0.276174590 0.876370610 0.962496440 H9 H 0.147544580 0.737597210 0.439831230 H10 H 0.274907740 0.864583500 0.591794200 H11 H 0.314733410 0.991740880 0.995486840 H12 H 0.349350470 1.089868510 0.771912650 H13 H 0.350269780 0.394375560 0.822543550 H14 H -0.000190100 0.741293430 0.354865550 H15 H 0.348563160 0.409966200 1.003533430 H16 H 0.006497960 0.748564920 0.547057960 H17 H 0.347670840 1.088808750 0.954120870 O1 O 0.067354560 0.736817750 0.323522000 O2 O 0.314683770 0.983468530 0.618618060 O3 O 0.315345190 0.491365700 0.654455200 #END data_TH1_01003 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 31.8094 _cell_length_b 16.0375 _cell_length_c 30.6239 _cell_angle_alpha 90.0 _cell_angle_beta 24.8456 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.327551700 0.558074930 0.319328780 C2 C 0.163045340 0.223968740 0.464656340 C3 C 0.210166850 0.634509630 0.554936720 C4 C 0.354849390 0.400065730 0.280825900 C5 C 0.312074410 0.319796540 0.319062840 C6 C 0.333549980 0.702454580 0.502823060 C7 C 0.191039370 0.576653170 0.500625490 C8 C 0.164603560 0.659507770 0.640203950 C9 C 0.208995660 0.308316410 0.423457750 C10 C 0.313241390 0.644721690 0.450032210 C11 C 0.331661270 0.172339840 0.289167170 C12 C 0.148985010 0.378159470 0.489392120 C13 C 0.262940660 0.606362310 0.347767520 C14 C 0.355644800 0.620810190 0.369807220 C15 C 0.136827720 0.538533070 0.512607400 C16 C 0.190604560 0.456547960 0.452209260 C17 C 0.227394020 0.696461330 0.320593860 C18 C 0.294223210 0.467214560 0.347205440 C19 C 0.297318290 0.655961720 0.281865020 C20 C 0.294658030 0.587249460 0.395595220 C21 C 0.049547290 0.728835990 0.466712240 C22 C 0.149782690 0.600029920 0.578823230 C23 C 0.091166370 0.635346850 0.490434510 C24 C 0.159303750 0.595774330 0.452771850 C25 C 0.123988360 0.686441540 0.424995230 C26 C 0.193502010 0.786875560 0.291660060 C27 C 0.235081210 0.694326060 0.605181230 C28 C 0.233167670 0.157007980 0.388623790 C29 C 0.093135430 0.779882310 0.391152670 N1 N 0.372477170 0.678668290 0.426765730 N2 N 0.370947000 0.250943930 0.254367080 N3 N 0.259473200 0.746789200 0.256380330 H1 H 0.407503230 0.566266060 0.238308370 H2 H 0.446210950 0.685920060 0.351650730 H3 H 0.434484250 0.408252030 0.200129680 H4 H 0.444685440 0.259302640 0.179699550 H5 H 0.069913090 0.367235980 0.569335870 H6 H 0.435278820 0.628957310 0.289093760 H7 H 0.056998540 0.530353040 0.593507350 H8 H 0.376961150 0.664111950 0.201168470 H9 H 0.070721640 0.592988620 0.660326490 H10 H 0.011084720 0.628915790 0.570397140 H11 H 0.333497570 0.753870850 0.181705400 H12 H 0.042865380 0.812394500 0.416717160 H13 H 0.204349700 0.094104550 0.413801040 H14 H 0.206552660 0.713723630 0.663521340 H15 H 0.384875070 0.123408960 0.231588640 H16 H 0.387026830 0.728176460 0.475327860 H17 H 0.227255480 0.824499030 0.234431490 O1 O 0.074904480 0.651086270 0.732140900 O2 O -0.040918410 0.720909090 0.557505630 O3 O 0.073337730 0.212667770 0.555435620 #END data_TH1_01004 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 22.8222 _cell_length_b 12.2953 _cell_length_c 20.7329 _cell_angle_alpha 90.0 _cell_angle_beta 58.6108 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.338244480 0.880598140 0.255500330 C2 C 0.416489460 0.534630370 0.385982450 C3 C 0.242948510 0.691076680 0.159666410 C4 C 0.338133020 0.800538390 0.371108450 C5 C 0.358075660 0.714828970 0.400789400 C6 C 0.112668750 0.742022780 0.187701630 C7 C 0.336674590 0.730478390 0.178521550 C8 C 0.213248460 0.622217470 0.124754490 C9 C 0.395175560 0.625486750 0.355307690 C10 C 0.206438060 0.780161760 0.205909060 C11 C 0.360017010 0.635397430 0.505660670 C12 C 0.412160450 0.622759950 0.279618130 C13 C 0.406786740 0.913850820 0.186337800 C14 C 0.235105350 0.844916040 0.238714790 C15 C 0.406781240 0.716378690 0.170254380 C16 C 0.392736960 0.706336930 0.250554260 C17 C 0.496897020 1.034945280 0.101679230 C18 C 0.355499270 0.795588690 0.296835610 C19 C 0.432448130 1.018019000 0.167899920 C20 C 0.299467050 0.819713380 0.224845470 C21 C 0.602549010 0.963694850 -0.014930270 C22 C 0.308614940 0.667370320 0.146547510 C23 C 0.506949490 0.841339150 0.075385640 C24 C 0.444054080 0.824665930 0.139993660 C25 C 0.534532310 0.946842690 0.055038820 C26 C 0.586515170 1.157680690 0.017655170 C27 C 0.145024360 0.655297360 0.142726990 C28 C 0.395730340 0.547220520 0.465007290 C29 C 0.625296600 1.076586830 -0.029618620 N1 N 0.141825030 0.803289330 0.218718870 N2 N 0.341420210 0.717274800 0.475259700 N3 N 0.524168190 1.138681840 0.081508020 H1 H 0.309511420 0.949435680 0.291236240 H2 H 0.115792570 0.867071540 0.251824240 H3 H 0.309510430 0.869119220 0.406685230 H4 H 0.314868540 0.781277530 0.507701730 H5 H 0.440741670 0.552855430 0.246091000 H6 H 0.206503840 0.913491250 0.274314450 H7 H 0.435466060 0.647640780 0.134574540 H8 H 0.403812610 1.086569480 0.203505250 H9 H 0.335395560 0.598255040 0.110689360 H10 H 0.537185310 0.775251710 0.038291290 H11 H 0.497150310 1.201602750 0.114963180 H12 H 0.674418940 1.094237000 -0.079716230 H13 H 0.409684420 0.483778350 0.490680160 H14 H 0.120592240 0.608420860 0.119032970 H15 H 0.344157800 0.646173560 0.564418200 H16 H 0.061987000 0.767821810 0.201680550 H17 H 0.602560500 1.242020070 0.007678550 O1 O 0.244260080 0.544185580 0.084288230 O2 O 0.636140400 0.887945850 -0.056347030 O3 O 0.448838490 0.456014620 0.347244720 #END data_TH1_01005 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 -x,-y,-z 4 +x,-y,1/2+z _cell_length_a 11.3745 _cell_length_b 11.2994 _cell_length_c 21.4871 _cell_angle_alpha 90.0 _cell_angle_beta 81.2929 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.340198100 0.810839620 0.896363660 C2 C -0.129406100 0.725519910 1.036240360 C3 C 0.256067760 0.811483200 0.707228330 C4 C 0.173254670 0.870405390 0.986658330 C5 C 0.058721890 0.846819590 1.019512750 C6 C 0.329850040 0.994661740 0.623468950 C7 C 0.249292330 0.724424760 0.810375210 C8 C 0.223899920 0.805911850 0.642743030 C9 C -0.008531620 0.751260680 1.001942990 C10 C 0.322290970 0.906810470 0.725941820 C11 C -0.100190130 0.896842840 1.102393440 C12 C 0.040106160 0.679347170 0.951020820 C13 C 0.402258840 0.691845260 0.900572670 C14 C 0.352309760 0.911172330 0.787207620 C15 C 0.217705520 0.633673460 0.862945740 C16 C 0.151873200 0.702236850 0.918898960 C17 C 0.556191290 0.558180190 0.920817840 C18 C 0.218479920 0.798478400 0.937028850 C19 C 0.511223840 0.674307100 0.919610120 C20 C 0.315840020 0.820656070 0.828566330 C21 C 0.537377190 0.338652220 0.903945420 C22 C 0.220079550 0.720313490 0.750558790 C23 C 0.379781500 0.482262940 0.883633910 C24 C 0.335756030 0.595542440 0.882422470 C25 C 0.490865270 0.461505810 0.902863620 C26 C 0.711446360 0.425912960 0.941377760 C27 C 0.266429710 0.905606350 0.602495920 C28 C -0.169456040 0.806461980 1.087925590 C29 C 0.653190530 0.329148220 0.924721210 N1 N 0.357578600 0.996403100 0.683197270 N2 N 0.010612540 0.917452830 1.069635070 N3 N 0.665488270 0.537483140 0.939714280 H1 H 0.391543990 0.885110330 0.910370590 H2 H 0.404958030 1.064526670 0.696687520 H3 H 0.224427450 0.944377670 1.000593580 H4 H 0.058888310 0.985783730 1.082123160 H5 H -0.013917700 0.606499800 0.938663410 H6 H 0.403452530 0.985134230 0.801180460 H7 H 0.166432930 0.559520980 0.848957000 H8 H 0.562349220 0.748306580 0.933555100 H9 H 0.169211560 0.648170180 0.734702390 H10 H 0.331690150 0.405974220 0.870098520 H11 H 0.712080140 0.606787610 0.952540460 H12 H 0.691911550 0.242028620 0.926536450 H13 H -0.256753670 0.792462730 1.114740290 H14 H 0.245905720 0.906776770 0.554968620 H15 H -0.128415350 0.957859020 1.140621430 H16 H 0.362190640 1.069441690 0.594260540 H17 H 0.797537960 0.420596930 0.956929890 O1 O 0.166192630 0.723568510 0.625536320 O2 O 0.481785930 0.253200420 0.888450520 O3 O -0.189452970 0.642652250 1.021630380 #END data_TH1_01006 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,-y,1/2-z 3 -x,1/2+y,1/2-z 4 1/2-x,1/2-y,+z 5 -x,-y,-z 6 1/2-x,+y,1/2+z 7 +x,1/2-y,1/2+z 8 1/2+x,1/2+y,-z _cell_length_a 10.4795 _cell_length_b 27.8739 _cell_length_c 20.6323 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.857218480 0.079180420 0.191467080 C2 C 0.321065730 0.123885920 0.156783960 C3 C 0.864304180 -0.064467520 0.113746950 C4 C 0.683104330 0.137021000 0.148687740 C5 C 0.551834850 0.146623330 0.141167250 C6 C 1.042329910 -0.091726790 0.020361410 C7 C 0.777514510 -0.003364780 0.184084300 C8 C 0.861212670 -0.114592110 0.089123410 C9 C 0.459762480 0.114143080 0.164431210 C10 C 0.954804170 -0.031294140 0.090677880 C11 C 0.384898300 0.198524810 0.102690550 C12 C 0.500480320 0.071837450 0.195376730 C13 C 0.867296120 0.071040580 0.264508380 C14 C 0.956871750 0.016144880 0.114377910 C15 C 0.688954090 0.018559990 0.234892780 C16 C 0.628558360 0.062405270 0.202757370 C17 C 0.950458830 0.080879990 0.372145300 C18 C 0.720036140 0.095325060 0.179176540 C19 C 0.953917640 0.092358040 0.305611300 C20 C 0.868905320 0.029592040 0.160511910 C21 C 0.855369660 0.035761670 0.466367880 C22 C 0.775642760 -0.049651650 0.160898990 C23 C 0.772662420 0.026949440 0.353090530 C24 C 0.775901120 0.038107160 0.288138000 C25 C 0.859933030 0.048143940 0.396302210 C26 C 1.035259530 0.091267510 0.479543480 C27 C 0.957909060 -0.125370640 0.040483540 C28 C 0.291544730 0.168823470 0.123928350 C29 C 0.950732060 0.060108610 0.505889970 N1 N 1.041932880 -0.045978570 0.044273200 N2 N 0.511477600 0.188221120 0.110720540 N3 N 1.036230400 0.101677400 0.414784400 H1 H 0.927753960 0.104591270 0.173260470 H2 H 1.106604750 -0.022182750 0.027835880 H3 H 0.753394470 0.162321770 0.130557940 H4 H 0.577522860 0.211409630 0.094108820 H5 H 0.427242150 0.047565520 0.212735640 H6 H 1.027112740 0.041468370 0.096256790 H7 H 0.618524840 -0.006814140 0.253067100 H8 H 1.024169530 0.117665250 0.287459740 H9 H 0.707216780 -0.076044330 0.177664940 H10 H 0.704178770 0.001892890 0.373203280 H11 H 1.100923190 0.125090830 0.397393670 H12 H 0.952394690 0.052614680 0.557316630 H13 H 0.192229960 0.177982610 0.116842110 H14 H 0.960658350 -0.161266620 0.020629370 H15 H 0.364817260 0.232055450 0.078193130 H16 H 1.114828570 -0.099066140 -0.015720760 H17 H 1.106777720 0.109692780 0.508127030 O1 O 0.783038940 -0.144042870 0.108613820 O2 O 0.777197420 0.007295410 0.488367820 O3 O 0.239322350 0.096009040 0.176715920 #END data_TH1_01007 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,-z _cell_length_a 37.0456 _cell_length_b 10.0786 _cell_length_c 11.0106 _cell_angle_alpha 90.0 _cell_angle_beta 142.9904 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.280969100 1.056007000 0.534024550 C2 C 0.416881420 0.690754910 1.198981370 C3 C 0.209136670 0.781908150 0.077625300 C4 C 0.306511780 0.964222180 0.816175990 C5 C 0.340360230 0.873957290 0.976921130 C6 C 0.087167940 0.776513180 -0.305291220 C7 C 0.291054930 0.876385740 0.412248650 C8 C 0.187497400 0.684816420 -0.072274830 C9 C 0.380940800 0.786370500 1.029749610 C10 C 0.169222230 0.869508540 0.028492200 C11 C 0.366341920 0.783705800 1.241949950 C12 C 0.387323460 0.790017360 0.919790600 C13 C 0.329924870 1.128405340 0.594649960 C14 C 0.190238330 0.961186180 0.171817710 C15 C 0.355667050 0.895150410 0.628631290 C16 C 0.354322900 0.878045340 0.762852940 C17 C 0.384192210 1.314982700 0.660952770 C18 C 0.313729490 0.965474060 0.711364490 C19 C 0.336292870 1.263847390 0.601524130 C20 C 0.250496550 0.963810990 0.360958480 C21 C 0.475623280 1.281874390 0.775441910 C22 C 0.270462800 0.786977200 0.272164850 C23 C 0.417253030 1.091154900 0.704051810 C24 C 0.370527990 1.041069080 0.646073900 C25 C 0.424940470 1.229102660 0.712549600 C26 C 0.437861070 1.503260160 0.726463240 C27 C 0.123135870 0.689616090 -0.267805420 C28 C 0.406100810 0.696901670 1.300451820 C29 C 0.478586320 1.426212540 0.777957550 N1 N 0.108895510 0.864284400 -0.163073960 N2 N 0.334164400 0.870117970 1.085374990 N3 N 0.391866820 1.450692550 0.669437090 H1 H 0.249654030 1.123433050 0.494360250 H2 H 0.080415600 0.927058310 -0.197904850 H3 H 0.275313300 1.031397840 0.776613580 H4 H 0.305099460 0.932873000 1.047306460 H5 H 0.418925560 0.721307290 0.964192670 H6 H 0.159062640 1.028366440 0.132376700 H7 H 0.386931290 0.827818700 0.668225930 H8 H 0.305090480 1.330981360 0.561992890 H9 H 0.300028770 0.718229800 0.305262980 H10 H 0.449377080 1.027703260 0.744682640 H11 H 0.362656680 1.511958690 0.632450970 H12 H 0.514474100 1.470796720 0.822410270 H13 H 0.430883260 0.629763690 1.424938870 H14 H 0.104587670 0.621383040 -0.383492180 H15 H 0.357742230 0.789729480 1.315510190 H16 H 0.039261600 0.781537820 -0.449594650 H17 H 0.439337130 1.610633840 0.727427850 O1 O 0.221584580 0.607594150 -0.032325550 O2 O 0.511613860 1.208631690 0.820947010 O3 O 0.452480290 0.613563100 1.247319720 #END data_TH1_01008 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,1/2+y,1/2-z 4 1/2-x,-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,1/2-y,1/2+z 8 1/2+x,+y,1/2-z _cell_length_a 18.7452 _cell_length_b 13.4917 _cell_length_c 21.8023 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.531789520 0.733041500 0.726081770 C2 C 0.298986550 0.968321700 0.823528020 C3 C 0.707067100 0.857534600 0.828569460 C4 C 0.406071680 0.740919270 0.775114430 C5 C 0.350627150 0.800645810 0.798438950 C6 C 0.802925520 0.737354280 0.891999220 C7 C 0.602829400 0.872761770 0.764128340 C8 C 0.766256540 0.905514640 0.862929060 C9 C 0.357102400 0.904575580 0.799050510 C10 C 0.699232980 0.753787820 0.827845320 C11 C 0.234205650 0.813796410 0.844065080 C12 C 0.419794110 0.948259770 0.776028970 C13 C 0.542139070 0.776489540 0.661992160 C14 C 0.642910190 0.709084480 0.795100810 C15 C 0.545083390 0.924967630 0.726699790 C16 C 0.473963990 0.890083790 0.753248820 C17 C 0.554629980 0.775442820 0.552375110 C18 C 0.466779270 0.785800960 0.752897180 C19 C 0.544663680 0.723797920 0.607942200 C20 C 0.595571130 0.768489310 0.763772860 C21 C 0.572430920 0.934538200 0.493723020 C22 C 0.657835700 0.916263000 0.796110340 C23 C 0.559085890 0.931049470 0.608014210 C24 C 0.549366120 0.880767590 0.662291960 C25 C 0.561897690 0.879273940 0.552034980 C26 C 0.567034400 0.772677270 0.442599460 C27 C 0.813479150 0.836581350 0.894563910 C28 C 0.237033490 0.914061950 0.845981380 C29 C 0.574381630 0.872384110 0.439072890 N1 N 0.747763360 0.696186100 0.859833410 N2 N 0.288876740 0.757865980 0.821138470 N3 N 0.557426330 0.724687760 0.497215360 H1 H 0.526217970 0.652586680 0.725825380 H2 H 0.742056860 0.621967180 0.859251720 H3 H 0.400544680 0.660777390 0.774852270 H4 H 0.284359530 0.683487200 0.820659290 H5 H 0.423135620 1.028451020 0.777150530 H6 H 0.637339360 0.628948450 0.794832590 H7 H 0.550648580 1.005300480 0.726960470 H8 H 0.539116930 0.643658490 0.607703270 H9 H 0.665335230 0.995895420 0.797573320 H10 H 0.564861230 1.010940080 0.606201990 H11 H 0.552214600 0.650394790 0.497566460 H12 H 0.581919240 0.908181460 0.395161880 H13 H 0.192895100 0.956242970 0.864404610 H14 H 0.857625640 0.866895700 0.920415580 H15 H 0.188635710 0.772204670 0.860521180 H16 H 0.837438630 0.684998800 0.915196780 H17 H 0.568339790 0.725294770 0.402508200 O1 O 0.773981440 0.995839640 0.864133340 O2 O 0.578898650 1.025051780 0.492469210 O3 O 0.303626170 1.059061290 0.824477370 #END data_TH1_01009 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,+z 3 1/4-x,1/4+y,1/4+z 4 1/4+x,1/4-y,1/4+z 5 +x,1/2+y,1/2+z 6 -x,1/2-y,1/2+z 7 1/4-x,3/4+y,3/4+z 8 1/4+x,3/4-y,3/4+z 9 1/2+x,+y,1/2+z 10 1/2-x,-y,1/2+z 11 3/4-x,1/4+y,3/4+z 12 3/4+x,1/4-y,3/4+z 13 1/2+x,1/2+y,+z 14 1/2-x,1/2-y,+z 15 3/4-x,3/4+y,1/4+z 16 3/4+x,3/4-y,1/4+z _cell_length_a 51.031 _cell_length_b 18.5628 _cell_length_c 12.6899 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.152329100 0.208006760 0.332660860 C2 C 0.246079600 0.376247280 0.254167000 C3 C 0.182129760 -0.004978390 0.268382820 C4 C 0.185429840 0.304680780 0.395405660 C5 C 0.208302310 0.344566390 0.373459220 C6 C 0.175126020 -0.117865390 0.410476180 C7 C 0.175457900 0.119977040 0.222576230 C8 C 0.192922750 -0.077007540 0.241070230 C9 C 0.221938940 0.334493520 0.278182650 C10 C 0.168648430 0.006411730 0.363698910 C11 C 0.239830860 0.433787350 0.426435660 C12 C 0.212432910 0.283961540 0.204888140 C13 C 0.135467450 0.224241730 0.236068430 C14 C 0.158492180 0.074939200 0.388781550 C15 C 0.177174730 0.188370660 0.155979990 C16 C 0.190113310 0.244983000 0.226175880 C17 C 0.096952590 0.259606890 0.140438110 C18 C 0.176603400 0.255622940 0.322153110 C19 C 0.109781190 0.246964770 0.237094430 C20 C 0.161957210 0.130687290 0.318557090 C21 C 0.096832760 0.262360410 -0.058156740 C22 C 0.185356180 0.053055750 0.198225060 C23 C 0.136402470 0.225953530 0.045781150 C24 C 0.148954070 0.213584500 0.140041790 C25 C 0.110158000 0.249202210 0.044260590 C26 C 0.058159800 0.295183030 0.046251880 C27 C 0.188270410 -0.132435880 0.320234400 C28 C 0.253855180 0.426709630 0.336413020 C29 C 0.069720070 0.286219580 -0.048925560 N1 N 0.165504750 -0.050802710 0.432586450 N2 N 0.217707580 0.394320580 0.445447880 N3 N 0.071125090 0.282481670 0.138695750 H1 H 0.141914670 0.216235890 0.406726950 H2 H 0.155851630 -0.042531230 0.500742390 H3 H 0.175050800 0.312859300 0.469172780 H4 H 0.207919920 0.401437470 0.513572400 H5 H 0.223377740 0.277463730 0.132297300 H6 H 0.148117320 0.083161270 0.462547910 H7 H 0.187574700 0.180150040 0.082029750 H8 H 0.099412730 0.255151780 0.310883570 H9 H 0.195824920 0.042528590 0.125509730 H10 H 0.146019500 0.218441330 -0.029588190 H11 H 0.061714020 0.289891000 0.207607200 H12 H 0.058937660 0.296707230 -0.120678950 H13 H 0.271279970 0.458716800 0.323689910 H14 H 0.195646530 -0.186058750 0.305023240 H15 H 0.245300060 0.470991150 0.488407110 H16 H 0.171481200 -0.158337810 0.470192980 H17 H 0.038040880 0.312868180 0.054673660 O1 O 0.204740940 -0.088019230 0.158375380 O2 O 0.108006450 0.253577100 -0.142846980 O3 O 0.258250500 0.368226100 0.171563180 #END data_TH1_01010 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 27.716 _cell_length_b 11.2418 _cell_length_c 30.8885 _cell_angle_alpha 90.0 _cell_angle_beta 134.9937 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.173311500 1.145494550 0.980182690 C2 C 0.168907270 0.683644380 0.893781270 C3 C 0.137795670 1.038765070 1.089891820 C4 C 0.230753940 0.992822090 0.965494660 C5 C 0.227855490 0.879823910 0.943930910 C6 C 0.221680790 1.116802630 1.210221770 C7 C 0.109939600 1.037552130 0.996048360 C8 C 0.122531620 0.998440620 1.125023460 C9 C 0.172522080 0.803007200 0.916694210 C10 C 0.193265120 1.114663520 1.116457440 C11 C 0.278140130 0.733634380 0.928790510 C12 C 0.119975160 0.840499750 0.911242730 C13 C 0.105014570 1.199425100 0.923343690 C14 C 0.207259120 1.152359150 1.082713150 C15 C 0.070480190 1.005183350 0.930024040 C16 C 0.122719770 0.950752590 0.932265240 C17 C 0.028739450 1.346460180 0.846008760 C18 C 0.178573630 1.027036410 0.959522060 C19 C 0.095477780 1.309844010 0.898965620 C20 C 0.165802100 1.113783060 1.023270410 C21 C -0.097974060 1.309100160 0.762540740 C22 C 0.096356740 1.000855640 1.029051830 C23 C -0.015981680 1.159122370 0.844379690 C24 C 0.049118630 1.123238720 0.896065840 C25 C -0.027364240 1.271451480 0.818395030 C26 C -0.046725420 1.494966210 0.769020560 C27 C 0.169198700 1.043925620 1.187423810 C28 C 0.226426860 0.655548670 0.902171530 C29 C -0.102844010 1.427207980 0.740238630 N1 N 0.233956350 1.151819500 1.176339980 N2 N 0.279499630 0.842672300 0.949246040 N3 N 0.017380590 1.456959110 0.820338210 H1 H 0.216419600 1.204309980 1.001211530 H2 H 0.273618520 1.206127170 1.195256670 H3 H 0.273684600 1.051432720 0.986445570 H4 H 0.319045270 0.897778390 0.968752960 H5 H 0.078093540 0.779294000 0.890067240 H6 H 0.250192560 1.210943280 1.103640590 H7 H 0.027440150 0.946452600 0.909031420 H8 H 0.138427320 1.368410220 0.919925570 H9 H 0.054056200 0.942462630 1.009927090 H10 H -0.060237600 1.103481400 0.822037310 H11 H 0.057599080 1.510485890 0.840172900 H12 H -0.152887540 1.459794970 0.699716530 H13 H 0.226824250 0.569927610 0.886457080 H14 H 0.160823260 1.017801440 1.215387750 H15 H 0.321286540 0.714343910 0.935406120 H16 H 0.256871260 1.151477340 1.256460160 H17 H -0.049336610 1.582907350 0.753130180 O1 O 0.074420940 0.932250910 1.102681470 O2 O -0.147557940 1.245004850 0.737799820 O3 O 0.121106390 0.615369640 0.869916410 #END data_TH1_01011 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,+y,1/2-z 4 1/2-x,1/2-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,-y,1/2+z 8 1/2+x,1/2+y,1/2-z _cell_length_a 11.9458 _cell_length_b 21.9693 _cell_length_c 20.8886 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.018465850 0.737975290 0.015067740 C2 C -0.223753620 0.617925960 0.219891880 C3 C 0.220588180 0.588104660 -0.051581410 C4 C -0.170404710 0.712282150 0.069620230 C5 C -0.226297130 0.682474130 0.120136090 C6 C 0.229443160 0.556913320 -0.180833990 C7 C 0.148592670 0.653153640 0.032053530 C8 C 0.292063750 0.535907010 -0.071154700 C9 C -0.165728680 0.649540740 0.166403320 C10 C 0.158518320 0.621274780 -0.097002720 C11 C -0.398381190 0.656721830 0.173394810 C12 C -0.048342490 0.646722040 0.161596160 C13 C 0.102321970 0.777582180 0.051308880 C14 C 0.091028020 0.670697260 -0.077903860 C15 C 0.132359570 0.677396940 0.099966260 C16 C 0.006349310 0.675784160 0.112324180 C17 C 0.200853410 0.868903760 0.079875790 C18 C -0.055475030 0.708707170 0.066179420 C19 C 0.119790150 0.838940060 0.042270970 C20 C 0.086685600 0.686087400 -0.014045950 C21 C 0.348782460 0.867800730 0.165920630 C22 C 0.214423050 0.604931530 0.013324660 C23 C 0.243315160 0.774018910 0.134107080 C24 C 0.164235750 0.744698380 0.097445780 C25 C 0.263077590 0.836691270 0.125984900 C26 C 0.298521870 0.960892720 0.107714930 C27 C 0.291166500 0.523159820 -0.139626030 C28 C -0.345188640 0.624321800 0.219413910 C29 C 0.361170780 0.932615850 0.152839250 N1 N 0.164750570 0.604607020 -0.160842260 N2 N -0.341812060 0.685155220 0.124982700 N3 N 0.220492290 0.930575400 0.071984920 H1 H -0.029278620 0.763367080 -0.020522940 H2 H 0.120268980 0.628405100 -0.193261080 H3 H -0.217929970 0.737577620 0.034158030 H4 H -0.384982470 0.708742670 0.091822380 H5 H -0.004150590 0.621000530 0.197962360 H6 H 0.043456130 0.696002440 -0.113338010 H7 H 0.180030640 0.652039370 0.135500350 H8 H 0.072223980 0.864217970 0.006812860 H9 H 0.263212050 0.578487930 0.047104020 H10 H 0.292601740 0.750520000 0.169992380 H11 H 0.175873340 0.953534450 0.038964090 H12 H 0.422253240 0.957861820 0.180327660 H13 H -0.392310890 0.602340230 0.257099230 H14 H 0.341513660 0.485695260 -0.156925200 H15 H -0.488515430 0.661985830 0.172255640 H16 H 0.227721070 0.548129950 -0.231850260 H17 H 0.306543110 1.009000250 0.097327390 O1 O 0.346784300 0.506411290 -0.032276510 O2 O 0.403919430 0.840511280 0.206357330 O3 O -0.172442970 0.588967400 0.260690030 #END data_TH1_01012 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,-y,1/2-z 3 -x,1/2+y,1/2-z 4 1/2-x,1/2-y,+z 5 -x,-y,-z 6 1/2-x,+y,1/2+z 7 +x,1/2-y,1/2+z 8 1/2+x,1/2+y,-z _cell_length_a 34.9223 _cell_length_b 13.4471 _cell_length_c 13.654 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.890556340 0.191392430 0.073054540 C2 C 0.923235640 0.553133960 0.288700030 C3 C 0.775354220 0.135199610 0.172742240 C4 C 0.914226300 0.373920500 0.073300700 C5 C 0.921820200 0.460476250 0.128257910 C6 C 0.715967420 0.098595460 0.041180460 C7 C 0.842146860 0.171410080 0.201684020 C8 C 0.736345030 0.116390890 0.212280010 C9 C 0.915331240 0.462290850 0.229980480 C10 C 0.782385770 0.134657320 0.071241860 C11 C 0.943424620 0.630184090 0.134186980 C12 C 0.901123780 0.376385720 0.276284100 C13 C 0.914114730 0.113489190 0.127834310 C14 C 0.819492630 0.152572010 0.034563090 C15 C 0.878314130 0.192820600 0.260982280 C16 C 0.893694230 0.291842030 0.222762830 C17 C 0.959102210 -0.020057060 0.147692190 C18 C 0.900339050 0.291009430 0.120654980 C19 C 0.939556800 0.047457870 0.086505300 C20 C 0.848820000 0.170648850 0.099588230 C21 C 0.973200280 -0.090951000 0.314744720 C22 C 0.805911850 0.153905610 0.237350700 C23 C 0.926581550 0.048276220 0.289552640 C24 C 0.907477980 0.114221280 0.229946790 C25 C 0.952756200 -0.020104560 0.249488730 C26 C 1.004256540 -0.153817820 0.165896000 C27 C 0.707273510 0.098061920 0.137851590 C28 C 0.937819350 0.636875020 0.232121090 C29 C 0.999473450 -0.157763280 0.264258660 N1 N 0.752256520 0.116229560 0.007839920 N2 N 0.935794480 0.545136070 0.082888690 N3 N 0.984874560 -0.087443430 0.108471880 H1 H 0.895686570 0.190795500 -0.005724690 H2 H 0.757353000 0.115875380 -0.064758140 H3 H 0.919331250 0.373295130 -0.005171170 H4 H 0.940414270 0.543672750 0.010095700 H5 H 0.896430390 0.380185370 0.354673000 H6 H 0.824616180 0.151984990 -0.043901200 H7 H 0.873188800 0.193419700 0.339641140 H8 H 0.944658410 0.046878370 0.008031680 H9 H 0.799559550 0.153808770 0.315061420 H10 H 0.922332120 0.046344990 0.368173090 H11 H 0.989370790 -0.087279000 0.035614170 H12 H 1.015228050 -0.211144780 0.307697610 H13 H 0.944128370 0.705221600 0.270635930 H14 H 0.678279050 0.083873790 0.161930830 H15 H 0.954240730 0.691589630 0.090932970 H16 H 0.694758390 0.085137400 -0.015168190 H17 H 1.023642540 -0.202836230 0.127109290 O1 O 0.729632150 0.116575010 0.300524870 O2 O 0.968052310 -0.092181550 0.403666690 O3 O 0.917754400 0.556207540 0.377448350 #END data_TH1_01013 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,-z _cell_length_a 18.5255 _cell_length_b 13.2743 _cell_length_c 12.4713 _cell_angle_alpha 90.0 _cell_angle_beta 56.8115 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.275839010 1.134108920 0.416189310 C2 C 0.586241490 1.352162800 0.047673560 C3 C 0.095123150 1.271361700 0.344421430 C4 C 0.436782630 1.131027070 0.229768060 C5 C 0.510916410 1.186702160 0.141601900 C6 C -0.011437180 1.155197240 0.300213710 C7 C 0.206260620 1.280405060 0.389438620 C8 C 0.034337520 1.323744480 0.320374160 C9 C 0.508473070 1.292647300 0.140198260 C10 C 0.099171960 1.165499510 0.345028200 C11 C 0.660296320 1.189783840 -0.031734020 C12 C 0.430882780 1.342458880 0.228142420 C13 C 0.251780820 1.180693320 0.543693710 C14 C 0.157050250 1.116621980 0.367958070 C15 C 0.269622710 1.329874270 0.415555790 C16 C 0.358463860 1.288243590 0.314257630 C17 C 0.213114810 1.183497800 0.761567350 C18 C 0.361792150 1.181878150 0.314660370 C19 C 0.234466040 1.128850930 0.650960200 C20 C 0.209676320 1.174044520 0.389793920 C21 C 0.187073480 1.347865660 0.878638390 C22 C 0.149728010 1.327980500 0.367046830 C23 C 0.227544850 1.340269180 0.651458430 C24 C 0.248390610 1.287058580 0.543421060 C25 C 0.209515500 1.289429620 0.762564090 C26 C 0.174432510 1.184555650 0.979761940 C27 C -0.018555210 1.256636240 0.298328240 C28 C 0.662304080 1.291692680 -0.038134140 C29 C 0.169844690 1.286392900 0.987080440 N1 N 0.045357100 1.109981840 0.322727730 N2 N 0.587359140 1.137889970 0.054921190 N3 N 0.195331710 1.133670880 0.871052830 H1 H 0.278444030 1.052044750 0.416450620 H2 H 0.048361550 1.034243310 0.323207640 H3 H 0.439348740 1.049284050 0.230058160 H4 H 0.588959340 1.062079070 0.056090950 H5 H 0.431111690 1.424059270 0.224602490 H6 H 0.159667620 1.034881640 0.368227090 H7 H 0.267020190 1.411814070 0.415287480 H8 H 0.237060860 1.047108250 0.651191410 H9 H 0.145043800 1.409328350 0.365951020 H10 H 0.224221290 1.421831330 0.655311370 H11 H 0.197944170 1.057871080 0.870126080 H12 H 0.153127120 1.324462480 1.074478590 H13 H 0.721023500 1.330573340 -0.107786680 H14 H -0.064114660 1.290148010 0.280229350 H15 H 0.716148450 1.143600880 -0.094655800 H16 H -0.050175500 1.104144550 0.284050170 H17 H 0.161854870 1.137636930 1.059308420 O1 O 0.029858100 1.415966390 0.319420840 O2 O 0.183571040 1.440246050 0.881426650 O3 O 0.585407330 1.444572120 0.044909690 #END data_TH1_01014 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,+y,1/2-z 4 1/2-x,1/2-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,-y,1/2+z 8 1/2+x,1/2+y,1/2-z _cell_length_a 30.3363 _cell_length_b 16.0506 _cell_length_c 13.4725 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.104211130 0.190294970 0.604102320 C2 C 0.232654400 0.020459780 0.357697540 C3 C -0.015463880 0.116684580 0.455047710 C4 C 0.171574470 0.091857530 0.590174160 C5 C 0.202225600 0.051610630 0.527798430 C6 C -0.086263790 0.048707460 0.559141560 C7 C 0.058242440 0.173594080 0.455684150 C8 C -0.055705310 0.092723440 0.398860510 C9 C 0.200506470 0.062574570 0.424219060 C10 C -0.012906500 0.105507900 0.558506660 C11 C 0.264698660 -0.039273550 0.509038470 C12 C 0.167713570 0.114354530 0.383570070 C13 C 0.109720960 0.281306730 0.573331220 C14 C 0.025415010 0.128464120 0.611035400 C15 C 0.100320700 0.211583350 0.412886130 C16 C 0.137769600 0.153682530 0.444333840 C17 C 0.120626130 0.428296520 0.595733090 C18 C 0.139863020 0.142146950 0.548232960 C19 C 0.116139730 0.347771330 0.636326920 C20 C 0.060380880 0.162044090 0.559575820 C21 C 0.123275850 0.525344240 0.448754800 C22 C 0.020812750 0.151155590 0.404538860 C23 C 0.111998610 0.371558210 0.429958040 C24 C 0.107610750 0.292921530 0.469445900 C25 C 0.118589290 0.440718160 0.492417490 C26 C 0.131572300 0.575305210 0.619876810 C27 C -0.090860900 0.057795400 0.459730790 C28 C 0.264868740 -0.031384440 0.408946470 C29 C 0.129933250 0.591528340 0.521288530 N1 N -0.048658750 0.071567120 0.608009480 N2 N 0.234527590 0.000600970 0.567585510 N3 N 0.127110630 0.496476360 0.657016590 H1 H 0.105840830 0.181367750 0.684258980 H2 H -0.046757290 0.063626510 0.682038040 H3 H 0.173185220 0.082980290 0.670019710 H4 H 0.235694750 -0.007158640 0.641718400 H5 H 0.167270770 0.121502960 0.303568030 H6 H 0.027053220 0.119583200 0.690877610 H7 H 0.098691450 0.220491460 0.332850010 H8 H 0.117758490 0.338858400 0.716166010 H9 H 0.017805520 0.158959120 0.324904850 H10 H 0.110581990 0.383198230 0.350766070 H11 H 0.128556840 0.487444080 0.730919660 H12 H 0.133571950 0.654587300 0.494202100 H13 H 0.289176770 -0.063748800 0.364651270 H14 H -0.121032200 0.039105180 0.423216010 H15 H 0.288367420 -0.077490900 0.548416770 H16 H -0.112013630 0.022889840 0.605576380 H17 H 0.136492570 0.623651580 0.674866110 O1 O -0.058570870 0.101953760 0.308646410 O2 O 0.121581840 0.537463680 0.358876540 O3 O 0.231691950 0.029206120 0.267210710 #END data_TH1_01015 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 +x,-y,1/2+z 3 1/2+x,1/2+y,+z 4 1/2+x,1/2-y,1/2+z _cell_length_a 14.8786 _cell_length_b 29.863 _cell_length_c 16.4149 _cell_angle_alpha 90.0 _cell_angle_beta 24.9778 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.153632490 1.093879230 0.515409700 C2 C -0.245729590 0.923231340 0.914807830 C3 C 0.088831110 1.158114750 0.802730620 C4 C 0.168993640 1.007226000 0.500055330 C5 C 0.066731490 0.966412370 0.602333730 C6 C 0.435496470 1.197994370 0.595153670 C7 C -0.053791610 1.117659680 0.804783770 C8 C 0.054870640 1.179661580 0.911262740 C9 C -0.136319930 0.966062510 0.805387970 C10 C 0.291010330 1.157718250 0.599687370 C11 C 0.069662550 0.885883660 0.599466740 C12 C -0.236282380 1.007078090 0.905345830 C13 C -0.013804310 1.117500940 0.600951200 C14 C 0.321376590 1.137194440 0.498257520 C15 C -0.221656680 1.094148050 0.890713710 C16 C -0.136711520 1.046944410 0.805762870 C17 C -0.152506360 1.157729260 0.599904450 C18 C 0.067190840 1.046825030 0.601851260 C19 C 0.020043040 1.137201300 0.498406090 C20 C 0.150065550 1.117499210 0.600873710 C21 C -0.539568480 1.179666260 0.911549010 C22 C -0.083133340 1.137708710 0.903538190 C23 C -0.385978060 1.137709290 0.903683450 C24 C -0.217754080 1.117660230 0.804863170 C25 C -0.356402470 1.158121380 0.802947910 C26 C -0.288039950 1.198019910 0.595501790 C27 C 0.245402190 1.199551020 0.790157190 C28 C -0.125397850 0.883199580 0.794529010 C29 C -0.487945570 1.199571690 0.790509700 N1 N 0.459940090 1.177825620 0.500877890 N2 N 0.164732610 0.925996270 0.504358700 N3 N -0.123876150 1.177847440 0.501158840 H1 H 0.310956370 1.093766390 0.358083810 H2 H 0.604465230 1.177503050 0.355596830 H3 H 0.325702770 1.007128690 0.343347030 H4 H 0.310025770 0.926325710 0.359068650 H5 H -0.392542000 1.005670150 1.061617640 H6 H 0.478054520 1.137073800 0.341549380 H7 H -0.378735310 1.094260460 1.047801700 H8 H 0.176772580 1.137085640 0.341697990 H9 H -0.236730340 1.138585400 1.059778430 H10 H -0.544850960 1.138583260 1.059926400 H11 H 0.022153590 1.177527790 0.355876950 H12 H -0.614471560 1.215786940 0.860914680 H13 H -0.196382720 0.850951200 0.865548440 H14 H 0.231191180 1.215756750 0.860506450 H15 H 0.161419410 0.856518360 0.507736640 H16 H 0.578755960 1.212580730 0.502816630 H17 H -0.246669400 1.212617170 0.503214020 O1 O -0.120157060 1.180348380 1.088276630 O2 O -0.718535790 1.180372210 1.088564170 O3 O -0.422735000 0.922223410 1.091845010 #END data_TH1_01016 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,+y,1/2-z 4 1/2-x,1/2-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,-y,1/2+z 8 1/2+x,1/2+y,1/2-z _cell_length_a 14.5811 _cell_length_b 16.317 _cell_length_c 21.3775 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.331232700 0.304432830 0.332172280 C2 C 0.533687170 0.000329120 0.357688320 C3 C 0.056108080 0.214951150 0.361169760 C4 C 0.464317970 0.223296300 0.383186170 C5 C 0.511796680 0.148293310 0.388114230 C6 C -0.061725260 0.288799220 0.446995810 C7 C 0.204250600 0.209944240 0.310757130 C8 C -0.037822000 0.180870830 0.368740180 C9 C 0.484146610 0.079738520 0.352884040 C10 C 0.085419380 0.282979380 0.396369400 C11 C 0.633857590 0.069046640 0.433563050 C12 C 0.408291950 0.087008680 0.312565320 C13 C 0.334516510 0.320178450 0.261765390 C14 C 0.174639450 0.314795170 0.388801520 C15 C 0.278737750 0.178632550 0.266550900 C16 C 0.361868310 0.160161860 0.307697500 C17 C 0.360642850 0.396350110 0.167315810 C18 C 0.390350500 0.228539030 0.343335660 C19 C 0.361631580 0.391820090 0.233178940 C20 C 0.232821760 0.278291120 0.346395390 C21 C 0.331074960 0.332812720 0.061746930 C22 C 0.117144430 0.178976780 0.318203730 C23 C 0.305086950 0.256384080 0.161802850 C24 C 0.306003180 0.251852940 0.226080610 C25 C 0.332404170 0.328756680 0.131231750 C26 C 0.387257120 0.473759030 0.073320150 C27 C -0.094186130 0.223591730 0.414641540 C28 C 0.610844840 0.000852070 0.401028660 C29 C 0.360892710 0.411054650 0.035901520 N1 N 0.025200820 0.318250430 0.438617880 N2 N 0.586456840 0.140948580 0.427763750 N3 N 0.387479530 0.467494340 0.137101060 H1 H 0.353235960 0.357166560 0.359682730 H2 H 0.046317780 0.366922380 0.463754390 H3 H 0.486210330 0.275837330 0.410581680 H4 H 0.606118350 0.190078610 0.452930290 H5 H 0.388726990 0.033111970 0.286092240 H6 H 0.196586320 0.367320830 0.416193980 H7 H 0.256763560 0.125976430 0.239085970 H8 H 0.383538810 0.444337490 0.260595320 H9 H 0.092497320 0.126692530 0.291821110 H10 H 0.283717960 0.205445530 0.132697120 H11 H 0.407658430 0.515784670 0.163012940 H12 H 0.361465560 0.417913810 -0.014418420 H13 H 0.649705200 -0.055126180 0.406642590 H14 H -0.163299360 0.201734910 0.422330010 H15 H 0.690949720 0.070608830 0.465959710 H16 H -0.102577030 0.321310560 0.481276800 H17 H 0.409620160 0.532323690 0.054975850 O1 O -0.064656820 0.121587790 0.338499650 O2 O 0.306656550 0.274556060 0.029460940 O3 O 0.510623960 -0.060149320 0.327379320 #END data_TH1_01017 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 11.7562 _cell_length_b 13.328 _cell_length_c 22.4919 _cell_angle_alpha 90.0 _cell_angle_beta 48.377 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.033138710 0.704945330 0.680673520 C2 C 0.002918380 0.357394820 0.536468280 C3 C 0.435571860 0.847594910 0.470845210 C4 C -0.123092570 0.592458430 0.663570290 C5 C -0.125954680 0.507358350 0.627338290 C6 C 0.436643090 1.049977090 0.439209020 C7 C 0.300089870 0.703796920 0.556213740 C8 C 0.578377120 0.891835130 0.397382230 C9 C 0.004578550 0.447317800 0.575023120 C10 C 0.303365820 0.906081880 0.523562720 C11 C -0.263752650 0.399513220 0.608471780 C12 C 0.138381660 0.473367860 0.559278360 C13 C 0.088358020 0.660139740 0.720176710 C14 C 0.168583690 0.863349770 0.593058520 C15 C 0.275952970 0.595214760 0.584195490 C16 C 0.141386740 0.556400750 0.594584160 C17 C 0.087513300 0.626703830 0.825381540 C18 C 0.009504420 0.616055250 0.647010270 C19 C 0.021929590 0.673534580 0.798118710 C20 C 0.168117920 0.763367980 0.608659170 C21 C 0.289050720 0.517373480 0.801907650 C22 C 0.431538210 0.745632660 0.488414990 C23 C 0.284133400 0.554855660 0.694505810 C24 C 0.220285020 0.600509360 0.667792250 C25 C 0.218875540 0.567129120 0.773831900 C26 C 0.084515360 0.594218440 0.931592330 C27 C 0.567587590 0.997964060 0.386086550 C28 C -0.142322220 0.338665090 0.557645910 C29 C 0.210675720 0.536018020 0.885145800 N1 N 0.307680290 1.006401510 0.506112370 N2 N -0.257454620 0.481549540 0.642704000 N3 N 0.023553130 0.638654850 0.903413130 H1 H -0.068646210 0.750946390 0.721113820 H2 H 0.212951820 1.048110770 0.543917010 H3 H -0.224451120 0.638301060 0.703853590 H4 H -0.350718070 0.524620020 0.680152450 H5 H 0.236922940 0.425629140 0.518732880 H6 H 0.067170730 0.909141280 0.633357220 H7 H 0.377587150 0.549287560 0.543811300 H8 H -0.079449710 0.719365380 0.838383420 H9 H 0.535198920 0.702645680 0.446640880 H10 H 0.385221760 0.508541530 0.656321210 H11 H -0.070438200 0.681315830 0.940194670 H12 H 0.256173660 0.501893890 0.909191850 H13 H -0.150897930 0.274311450 0.531522140 H14 H 0.667735200 1.034579510 0.333699910 H15 H -0.372559640 0.386793080 0.624914960 H16 H 0.426459840 1.128846860 0.431825880 H17 H 0.024757840 0.608917860 0.993548550 O1 O 0.694811650 0.842083430 0.350666190 O2 O 0.403599320 0.465165650 0.757877810 O3 O 0.115553940 0.304116620 0.490665480 #END data_TH1_01018 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,+y,1/2-z 4 1/2-x,1/2-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,-y,1/2+z 8 1/2+x,1/2+y,1/2-z _cell_length_a 22.056 _cell_length_b 11.6782 _cell_length_c 20.9898 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.137726860 0.383750520 0.268630820 C2 C 0.316912360 0.571168130 0.441882200 C3 C 0.076944130 0.694841960 0.178070630 C4 C 0.246944350 0.380462310 0.313912940 C5 C 0.289236930 0.428341180 0.356667500 C6 C 0.071643760 0.714592970 0.045839820 C7 C 0.099848320 0.581146230 0.271136130 C8 C 0.055526330 0.804620460 0.150106980 C9 C 0.272704750 0.519987000 0.396602560 C10 C 0.094237670 0.602519770 0.138983230 C11 C 0.389793470 0.430478430 0.400951930 C12 C 0.213262800 0.563369010 0.393311060 C13 C 0.085242810 0.353593370 0.313059680 C14 C 0.114469360 0.498806130 0.166016920 C15 C 0.106032160 0.553108530 0.341927620 C16 C 0.171925740 0.516749600 0.351609910 C17 C 0.008068320 0.235793530 0.360145320 C18 C 0.189112770 0.424731250 0.311771740 C19 C 0.055925200 0.249646860 0.316278620 C20 C 0.117077910 0.489094190 0.231342930 C21 C -0.059953180 0.313096940 0.446534440 C22 C 0.080110770 0.682306380 0.244666870 C23 C 0.021280440 0.431892690 0.395686870 C24 C 0.067996900 0.445571280 0.352899150 C25 C -0.009553340 0.326695480 0.400091520 C26 C -0.068939760 0.116321600 0.406632920 C27 C 0.054363030 0.806585900 0.080689320 C28 C 0.376836430 0.518615000 0.440624130 C29 C -0.088120370 0.200201600 0.446377900 N1 N 0.091074640 0.615111720 0.073461560 N2 N 0.347770660 0.385846600 0.360002260 N3 N -0.022362700 0.132370930 0.364582200 H1 H 0.151014130 0.312759820 0.237903090 H2 H 0.103470110 0.548941250 0.045584170 H3 H 0.260161230 0.309751980 0.283296010 H4 H 0.359502260 0.320272830 0.331381150 H5 H 0.201959820 0.633956240 0.424674920 H6 H 0.127709270 0.428071180 0.135428520 H7 H 0.092766700 0.623997950 0.372605360 H8 H 0.069168930 0.178954500 0.285661670 H9 H 0.066476010 0.754960710 0.273438950 H10 H 0.006624180 0.500184880 0.427091340 H11 H -0.009678570 0.067444330 0.335952910 H12 H -0.125106020 0.184852590 0.479115090 H13 H 0.411076100 0.552044040 0.472478290 H14 H 0.039206980 0.884104960 0.057424010 H15 H 0.434040900 0.390338920 0.399350160 H16 H 0.071086340 0.714451320 -0.005762080 H17 H -0.089303330 0.031930910 0.405834050 O1 O 0.040264410 0.886113210 0.183378410 O2 O -0.076004320 0.391330540 0.481759960 O3 O 0.303379640 0.651125250 0.477077540 #END data_TH1_01019 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,1/2+y,1/2-z 4 1/2-x,-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,1/2-y,1/2+z 8 1/2+x,+y,1/2-z _cell_length_a 14.0501 _cell_length_b 10.3647 _cell_length_c 34.3759 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.934369060 0.325317290 0.873919750 C2 C 1.011094590 0.875059410 0.871713340 C3 C 0.737948600 0.299328370 0.777788400 C4 C 1.056705430 0.512215120 0.873129760 C5 C 1.072474270 0.646552550 0.872588680 C6 C 0.763503480 0.119966210 0.718275370 C7 C 0.791714030 0.393092010 0.838243650 C8 C 0.667417280 0.295751950 0.745554400 C9 C 0.995343270 0.733199250 0.872281320 C10 C 0.816079620 0.214367980 0.778461500 C11 C 1.181806460 0.825061280 0.871812520 C12 C 0.902014400 0.683931020 0.872517570 C13 C 0.870030530 0.310291730 0.909456030 C14 C 0.882517270 0.218599490 0.809176230 C15 C 0.790577840 0.483422680 0.873356030 C16 C 0.886488700 0.552847540 0.873043990 C17 C 0.816535110 0.222661730 0.970314840 C18 C 0.964578050 0.466885600 0.873351030 C19 C 0.882827170 0.224236280 0.939524510 C20 C 0.869858060 0.307223250 0.838569200 C21 C 0.668043120 0.306888580 1.002694650 C22 C 0.726939030 0.388819350 0.808242960 C23 C 0.727260530 0.394496860 0.939246640 C24 C 0.791887480 0.396165630 0.909169730 C25 C 0.738412050 0.307663890 0.970384660 C26 C 0.764238680 0.133477010 1.031260370 C27 C 0.686880630 0.198862570 0.715874390 C28 C 1.110867120 0.913537900 0.871495660 C29 C 0.687632950 0.212568090 1.033103660 N1 N 0.826728310 0.126407720 0.748449810 N2 N 1.164239580 0.695320930 0.872345770 N3 N 0.827319870 0.137306790 1.000995110 H1 H 0.994645930 0.259040400 0.874154240 H2 H 0.882684840 0.065706310 0.748990650 H3 H 1.116725410 0.446164680 0.873362250 H4 H 1.219322260 0.633146530 0.872564210 H5 H 0.844184390 0.753156010 0.872266040 H6 H 0.942568600 0.152601800 0.809421930 H7 H 0.730392430 0.549599750 0.873118720 H8 H 0.942871710 0.158226500 0.939747910 H9 H 0.666047090 0.452883390 0.806874140 H10 H 0.666377770 0.458665950 0.940159950 H11 H 0.883270940 0.076570630 1.000885160 H12 H 0.639001810 0.207193000 1.057438550 H13 H 1.127069840 1.015540700 0.871073340 H14 H 0.638143500 0.191401920 0.691625120 H15 H 1.256332070 0.851807560 0.871663290 H16 H 0.779123210 0.047420920 0.696510940 H17 H 0.779952020 0.062818110 1.053570710 O1 O 0.598842310 0.369036520 0.744437180 O2 O 0.599446830 0.380204050 1.003282080 O3 O 0.944790990 0.952172370 0.871426100 #END data_TH1_01020 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,+y,1/2-z 4 1/2-x,1/2-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,-y,1/2+z 8 1/2+x,1/2+y,1/2-z _cell_length_a 18.1423 _cell_length_b 11.7029 _cell_length_c 23.563 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.161737340 0.668442630 0.209858210 C2 C 0.336043210 0.488423180 0.023920280 C3 C 0.113834690 0.355443430 0.299246320 C4 C 0.281017910 0.675511390 0.149572850 C5 C 0.321756320 0.629401220 0.104048380 C6 C 0.138873190 0.334554190 0.415504030 C7 C 0.118035990 0.470318840 0.214145970 C8 C 0.096027260 0.245023380 0.327301020 C9 C 0.293587610 0.537748430 0.072024200 C10 C 0.142703060 0.447801560 0.330388720 C11 C 0.431018550 0.630776310 0.046262600 C12 C 0.224053320 0.492566820 0.086055140 C13 C 0.088508910 0.697219890 0.181222240 C14 C 0.159378430 0.552125940 0.303348190 C15 C 0.108439510 0.499031850 0.151334170 C16 C 0.184216470 0.537458570 0.130474140 C17 C -0.015603520 0.812684630 0.155302660 C18 C 0.213137980 0.629504420 0.162290480 C19 C 0.051823050 0.800032950 0.184391220 C20 C 0.146997220 0.562399970 0.245915100 C21 C -0.116136190 0.734076960 0.092627230 C22 C 0.101790280 0.368562070 0.240609720 C23 C -0.006296820 0.617717500 0.121050670 C24 C 0.059516630 0.605212540 0.149416120 C25 C -0.045078860 0.721739810 0.123479110 C26 C -0.119393720 0.929818350 0.129879240 C27 C 0.111015110 0.242492430 0.388056390 C28 C 0.407131580 0.542735450 0.013799820 C29 C -0.150747000 0.845828960 0.098554600 N1 N 0.154499190 0.434635040 0.388087240 N2 N 0.390208390 0.673669140 0.090149360 N3 N -0.053896140 0.914949270 0.157619580 H1 H 0.184081260 0.739455460 0.234392810 H2 H 0.175158390 0.500832350 0.410287700 H3 H 0.303254740 0.746243140 0.174023160 H4 H 0.410258660 0.739244480 0.113122690 H5 H 0.203917050 0.422023930 0.060589270 H6 H 0.181635710 0.622883180 0.327769320 H7 H 0.086132330 0.428120360 0.126839390 H8 H 0.074092030 0.870747620 0.208836380 H9 H 0.079510080 0.295863380 0.217840650 H10 H -0.030456300 0.549359160 0.096196820 H11 H -0.032703900 0.979908840 0.180416140 H12 H -0.202628810 0.860229860 0.077107080 H13 H 0.440709890 0.510705080 -0.020629620 H14 H 0.099231370 0.164492290 0.410942130 H15 H 0.483654790 0.672206580 0.039381560 H16 H 0.150364250 0.334281540 0.460614250 H17 H -0.144281850 1.013370920 0.134772930 O1 O 0.070838810 0.163489550 0.300884620 O2 O -0.142756710 0.655785070 0.064669220 O3 O 0.312444180 0.408490770 -0.004497640 #END data_TH1_01021 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 34.4816 _cell_length_b 17.6979 _cell_length_c 11.3888 _cell_angle_alpha 90.0 _cell_angle_beta 89.0444 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.176825670 0.363030760 0.188610560 C2 C 0.215418160 0.288890220 0.668727950 C3 C 0.286597710 0.453620210 0.068059230 C4 C 0.177762160 0.265272150 0.357763240 C5 C 0.187572870 0.249399310 0.474900600 C6 C 0.322110970 0.403268920 -0.139226410 C7 C 0.232946200 0.447105140 0.206774130 C8 C 0.324431460 0.487374200 0.031808980 C9 C 0.204946800 0.304971250 0.545083780 C10 C 0.268907860 0.397469890 -0.000271330 C11 C 0.189440750 0.161676900 0.635976080 C12 C 0.212429210 0.376783850 0.496735590 C13 C 0.151557510 0.433409480 0.203304290 C14 C 0.233024420 0.365864080 0.034937870 C15 C 0.208917820 0.466729590 0.316483360 C16 C 0.202875160 0.392375870 0.382425590 C17 C 0.095869300 0.512909380 0.178234410 C18 C 0.185437570 0.336062920 0.312896050 C19 C 0.115459300 0.444295170 0.156219220 C20 C 0.215492770 0.390759640 0.137345390 C21 C 0.092508340 0.642085150 0.271078280 C22 C 0.267968680 0.477890970 0.172269630 C23 C 0.149812220 0.556708510 0.294172160 C24 C 0.168975730 0.489777840 0.272772580 C25 C 0.112889110 0.569501770 0.247264940 C26 C 0.039819320 0.591600630 0.151966250 C27 C 0.340662420 0.457403340 -0.077610350 C28 C 0.206191410 0.212527580 0.708123170 C29 C 0.054542780 0.648283260 0.217541490 N1 N 0.287310820 0.373697100 -0.102779620 N2 N 0.180252870 0.178774500 0.522711980 N3 N 0.059531730 0.525661900 0.132179150 H1 H 0.163374410 0.319559390 0.135005400 H2 H 0.274600680 0.333514450 -0.151537710 H3 H 0.164364420 0.221986960 0.304337020 H4 H 0.167821390 0.139095550 0.472332970 H5 H 0.225833730 0.418320730 0.553036880 H6 H 0.219615180 0.322561840 -0.018428830 H7 H 0.222351600 0.510133040 0.370004990 H8 H 0.102070110 0.400984880 0.102821690 H9 H 0.282338390 0.521200260 0.222902640 H10 H 0.162123670 0.601387950 0.346934310 H11 H 0.047408500 0.485090810 0.082809570 H12 H 0.038234160 0.699789610 0.231587410 H13 H 0.213114150 0.197281380 0.797317590 H14 H 0.368173430 0.479668820 -0.108755140 H15 H 0.182368510 0.104699920 0.663681880 H16 H 0.333716040 0.380316870 -0.220679470 H17 H 0.011671780 0.595177490 0.111504440 O1 O 0.340325980 0.536373590 0.090196890 O2 O 0.106865030 0.692130500 0.331013490 O3 O 0.230595670 0.336575510 0.731321630 #END data_TH1_01022 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 8.8301 _cell_length_b 20.5692 _cell_length_c 23.902 _cell_angle_alpha 90.0 _cell_angle_beta 38.2034 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.274256450 0.228591560 0.073233410 C2 C -0.469246230 0.362425460 0.159653250 C3 C 0.466602550 0.076681160 -0.099017690 C4 C 0.103184920 0.336043680 0.082120930 C5 C -0.081019820 0.366829070 0.103866550 C6 C 0.952697750 0.052140230 -0.268774510 C7 C 0.171624180 0.139269010 0.039233870 C8 C 0.519516420 0.023531860 -0.154781120 C9 C -0.273951740 0.330495100 0.136491590 C10 C 0.656660970 0.114001030 -0.130730640 C11 C -0.250707330 0.464616870 0.113900980 C12 C -0.280709840 0.262856410 0.147159110 C13 C 0.123656020 0.192782710 0.161126900 C14 C 0.604366700 0.164277260 -0.077271320 C15 C -0.080363530 0.160328920 0.133405030 C16 C -0.101079390 0.232727020 0.125966260 C17 C 0.005643220 0.158387320 0.287531480 C18 C 0.091649500 0.269783630 0.093271220 C19 C 0.162052210 0.194434600 0.206903040 C20 C 0.364199500 0.176379350 0.006585620 C21 C -0.353057510 0.083035670 0.405814640 C22 C 0.223009930 0.090216070 -0.013034990 C23 C -0.221538350 0.120533400 0.272568500 C24 C -0.069056800 0.155682550 0.193861170 C25 C -0.186945220 0.121244810 0.320864630 C26 C -0.109335050 0.124542890 0.413566260 C27 C 0.778672870 0.014468760 -0.242320120 C28 C -0.441076420 0.432549310 0.145550490 C29 C -0.297772750 0.087859640 0.449274360 N1 N 0.896200760 0.100569120 -0.215375580 N2 N -0.074822720 0.433382510 0.093418320 N3 N 0.039256910 0.158988810 0.335200000 H1 H 0.422917570 0.257206720 0.048005770 H2 H 1.031905560 0.127332870 -0.237931780 H3 H 0.251298910 0.364528030 0.056987680 H4 H 0.063401570 0.459284240 0.070059120 H5 H -0.431615900 0.236268070 0.172407350 H6 H 0.752384950 0.192792860 -0.102372210 H7 H -0.228789590 0.131756590 0.158587640 H8 H 0.310157000 0.222938990 0.181752740 H9 H 0.080890330 0.060609940 0.009426480 H10 H -0.371408220 0.091458690 0.300005700 H11 H 0.177176510 0.185598460 0.311224570 H12 H -0.412070760 0.061153690 0.511393180 H13 H -0.577321250 0.458644810 0.161140380 H14 H 0.829221980 -0.023469100 -0.286119370 H15 H -0.226748830 0.516690930 0.103005740 H16 H 1.146099780 0.046130350 -0.333545190 H17 H -0.065473500 0.128719910 0.444882200 O1 O 0.356363580 -0.009539420 -0.128341550 O2 O -0.521952660 0.050335830 0.435967510 O3 O -0.638920690 0.331593050 0.188162570 #END data_TH1_01023 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,+y,1/2-z 4 1/2-x,1/2-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,-y,1/2+z 8 1/2+x,1/2+y,1/2-z _cell_length_a 23.7684 _cell_length_b 11.2185 _cell_length_c 22.7666 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.650561890 0.382239120 0.647456050 C2 C 0.571164420 -0.094439170 0.700817820 C3 C 0.815504130 0.298782450 0.579937340 C4 C 0.573231200 0.220750370 0.637910440 C5 C 0.555389800 0.104246110 0.651803480 C6 C 0.852687870 0.389057520 0.472673340 C7 C 0.742553490 0.283962060 0.653435240 C8 C 0.872874570 0.266331480 0.559368630 C9 C 0.589535830 0.028591230 0.685883950 C10 C 0.780480990 0.373385500 0.546266860 C11 C 0.485474820 -0.050065440 0.644816540 C12 C 0.641862740 0.070803040 0.705973490 C13 C 0.663066000 0.433491420 0.708236200 C14 C 0.726156250 0.403590770 0.566204130 C15 C 0.714465890 0.244168150 0.710515100 C16 C 0.659345590 0.184482740 0.692454880 C17 C 0.659393300 0.575081570 0.787250160 C18 C 0.624647700 0.259551980 0.658196180 C19 C 0.643886930 0.540624750 0.729932250 C20 C 0.707808510 0.358971330 0.619197220 C21 C 0.710571680 0.536646240 0.882356070 C22 C 0.795563830 0.254580240 0.633907700 C23 C 0.712874690 0.392292590 0.798457910 C24 C 0.697785510 0.358520420 0.742523730 C25 C 0.693943590 0.501251260 0.821853400 C26 C 0.655153810 0.718116430 0.865807270 C27 C 0.888452960 0.317820040 0.502887800 C28 C 0.516251820 -0.127271570 0.677367430 C29 C 0.688235650 0.651331310 0.901352460 N1 N 0.800219440 0.416745570 0.493171600 N2 N 0.503922120 0.062448760 0.632083510 N3 N 0.640831740 0.682263120 0.810388580 H1 H 0.623774630 0.440115710 0.621019660 H2 H 0.775088630 0.470113090 0.469151470 H3 H 0.546562860 0.278427590 0.611577510 H4 H 0.479559480 0.116731860 0.607701700 H5 H 0.667162480 0.010377440 0.732105090 H6 H 0.699459330 0.461237010 0.539886220 H7 H 0.741214440 0.186375280 0.736907510 H8 H 0.617208440 0.598257070 0.703586650 H9 H 0.823547380 0.197375940 0.658787510 H10 H 0.739415450 0.337481990 0.826204080 H11 H 0.616114220 0.734952170 0.785551210 H12 H 0.698827740 0.682155230 0.944985710 H13 H 0.500499000 -0.215719150 0.686687680 H14 H 0.929702830 0.297554640 0.485494840 H15 H 0.444596680 -0.072851950 0.627033180 H16 H 0.863517210 0.428114830 0.430656290 H17 H 0.638172680 0.803525960 0.879152160 O1 O 0.904038960 0.201389160 0.588079980 O2 O 0.740676610 0.473532830 0.913209790 O3 O 0.600337210 -0.161769740 0.730459200 #END data_TH1_01024 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,+y,1/2-z 4 1/2-x,1/2-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,-y,1/2+z 8 1/2+x,1/2+y,1/2-z _cell_length_a 14.5998 _cell_length_b 10.3735 _cell_length_c 35.3925 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.300763580 0.306034530 0.624221710 C2 C 0.339145250 0.661031600 0.498628440 C3 C 0.322371090 0.573009470 0.717246030 C4 C 0.240030060 0.394092040 0.560495260 C5 C 0.251689580 0.481858170 0.530457260 C6 C 0.193323120 0.576565460 0.775282550 C7 C 0.376303430 0.481792690 0.658529030 C8 C 0.334127700 0.667631630 0.748432540 C9 C 0.326138580 0.568052210 0.530153190 C10 C 0.247935060 0.486799770 0.716823730 C11 C 0.199409330 0.568566360 0.471244170 C12 C 0.388973040 0.565540990 0.560294930 C13 C 0.393200110 0.237050320 0.624701380 C14 C 0.237471760 0.397462400 0.687110780 C15 C 0.438943760 0.464357030 0.624334950 C16 C 0.377700280 0.479951460 0.589636410 C17 C 0.496820080 0.057292510 0.625494980 C18 C 0.302641310 0.393900800 0.589594260 C19 C 0.406568290 0.105649300 0.625060070 C20 C 0.301243410 0.395745250 0.658447670 C21 C 0.667699260 0.091973610 0.626017510 C22 C 0.386407610 0.568917590 0.687553290 C23 C 0.556348920 0.275642320 0.625185920 C24 C 0.468310960 0.323011990 0.624763190 C25 C 0.572216870 0.141843490 0.625560330 C26 C 0.599350740 -0.124133140 0.626296580 C27 C 0.263269690 0.662031950 0.777393430 C28 C 0.269436040 0.653928790 0.469224980 C29 C 0.674799910 -0.048163110 0.626383280 N1 N 0.185025280 0.491057320 0.746082760 N2 N 0.189953300 0.484574120 0.500760400 N3 N 0.512646780 -0.074332530 0.625867990 H1 H 0.242836570 0.239670620 0.624174990 H2 H 0.131817550 0.429281710 0.745723670 H3 H 0.182338460 0.327974910 0.560460410 H4 H 0.136730720 0.422818960 0.501037230 H5 H 0.445540000 0.633128470 0.559225490 H6 H 0.179782770 0.331340740 0.687052370 H7 H 0.496778900 0.530627960 0.624382920 H8 H 0.348853500 0.039572300 0.625015970 H9 H 0.442938560 0.636548870 0.688706240 H10 H 0.615838690 0.338167640 0.625250400 H11 H 0.458596600 -0.134654400 0.625820870 H12 H 0.742496300 -0.090486360 0.626729720 H13 H 0.275034510 0.719158030 0.445497590 H14 H 0.267934970 0.728482240 0.800862610 H15 H 0.146993940 0.561865540 0.449673570 H16 H 0.140058630 0.570977730 0.796523990 H17 H 0.603267980 -0.228401450 0.626563140 O1 O 0.398546210 0.743612160 0.749305620 O2 O 0.734340770 0.164117280 0.626093230 O3 O 0.403591940 0.736976980 0.497852390 #END data_TH1_01025 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,1/2+y,1/2-z 4 1/2-x,-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,1/2-y,1/2+z 8 1/2+x,+y,1/2-z _cell_length_a 15.5062 _cell_length_b 35.2844 _cell_length_c 10.4351 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.779112260 0.890617500 0.876495320 C2 C 0.626079440 0.852595580 0.385948470 C3 C 0.774761950 0.780605240 1.056719490 C4 C 0.785727150 0.892837160 0.628610830 C5 C 0.746519140 0.883074350 0.511249830 C6 C 0.921700870 0.750038530 1.170741060 C7 C 0.706556640 0.831992310 0.942204430 C8 C 0.768571130 0.742529420 1.117106150 C9 C 0.668035050 0.863044260 0.509122470 C10 C 0.852832680 0.800954390 1.056718770 C11 C 0.748286980 0.883991200 0.280821720 C12 C 0.629075080 0.852849960 0.625939540 C13 C 0.706404970 0.911849260 0.944353800 C14 C 0.857960430 0.837041960 0.999188690 C15 C 0.634048030 0.853585030 0.875182870 C16 C 0.667250580 0.862353080 0.740574690 C17 C 0.639163390 0.962584180 1.060734680 C18 C 0.746066650 0.882473940 0.741364130 C19 C 0.712789600 0.946855780 1.001915340 C20 C 0.785351410 0.852129250 0.942876660 C21 C 0.482192840 0.959161810 1.122459820 C22 C 0.701671340 0.796774560 0.998405580 C23 C 0.555772170 0.907141010 1.001127890 C24 C 0.627565780 0.891745210 0.943678970 C25 C 0.560265490 0.942861050 1.060738250 C26 C 0.573128190 1.013718030 1.177314170 C27 C 0.848677750 0.728997960 1.174069910 C28 C 0.672909850 0.864768940 0.272058990 C29 C 0.495378340 0.996253230 1.180717240 N1 N 0.924653820 0.784968390 1.114176270 N2 N 0.784718360 0.893060290 0.396137080 N3 N 0.643393080 0.997729430 1.119483560 H1 H 0.839924600 0.906139830 0.877045060 H2 H 0.980448790 0.799579090 1.114065800 H3 H 0.846302030 0.908297400 0.629201550 H4 H 0.840877420 0.907389760 0.397885610 H5 H 0.568686940 0.837440330 0.621043670 H6 H 0.918520460 0.852513690 0.999712890 H7 H 0.573331170 0.838083490 0.874633220 H8 H 0.773374490 0.962308620 1.002453360 H9 H 0.642545230 0.780389950 1.000023990 H10 H 0.494104380 0.892679050 1.002785940 H11 H 0.699912870 1.011791820 1.119367910 H12 H 0.440997980 1.009639990 1.227233390 H13 H 0.645726570 0.858013320 0.179381790 H14 H 0.848406400 0.701454420 1.219549820 H15 H 0.783986320 0.893270620 0.197297560 H16 H 0.981813610 0.740459670 1.212536140 H17 H 0.584154620 1.041270550 1.220055810 O1 O 0.701100130 0.724336600 1.118071910 O2 O 0.412823670 0.942404830 1.123515760 O3 O 0.557671010 0.835126980 0.382081950 #END data_TH1_01026 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,1/2+y,1/2-z 4 1/2-x,-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,1/2-y,1/2+z 8 1/2+x,+y,1/2-z _cell_length_a 13.2935 _cell_length_b 38.1606 _cell_length_c 10.7801 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.028913140 0.402930380 0.751145470 C2 C -0.323502280 0.479880980 0.588786170 C3 C 0.146185530 0.370349680 0.396293800 C4 C -0.078075610 0.459620030 0.757662480 C5 C -0.164586320 0.477479860 0.716069030 C6 C 0.346861320 0.381422140 0.332345830 C7 C 0.011707690 0.376030140 0.545619760 C8 C 0.181472950 0.358429640 0.272382380 C9 C -0.232023130 0.461307680 0.633278730 C10 C 0.212154320 0.386875770 0.480001150 C11 C -0.267741240 0.529250290 0.717414950 C12 C -0.211960720 0.426989910 0.592404240 C13 C -0.016232120 0.369231950 0.803609500 C14 C 0.177880430 0.398067810 0.597269360 C15 C -0.094540530 0.372455010 0.598111530 C16 C -0.127561870 0.409519220 0.632897210 C17 C -0.044873600 0.323650960 0.953077360 C18 C -0.060452740 0.426059960 0.716045380 C19 C 0.003250270 0.355112160 0.918684620 C20 C 0.078737870 0.392590830 0.628813990 C21 C -0.163032170 0.273696490 0.906446660 C22 C 0.045293250 0.365122570 0.431205940 C23 C -0.130221830 0.321955290 0.754239050 C24 C -0.083317040 0.352658940 0.720511270 C25 C -0.111843280 0.306882920 0.871202290 C26 C -0.072436100 0.278274350 1.104113390 C27 C 0.287389960 0.365379600 0.247595130 C28 C -0.335560690 0.515216990 0.637891200 C29 C -0.137600080 0.260836400 1.029828610 N1 N 0.311400320 0.391984860 0.445381750 N2 N -0.184515140 0.511256960 0.756110290 N3 N -0.026926110 0.308754880 1.068115280 H1 H 0.080666660 0.415706200 0.815292160 H2 H 0.358472110 0.403814800 0.505422920 H3 H -0.026504100 0.472336470 0.821554330 H4 H -0.136157240 0.522778640 0.815342960 H5 H -0.265327240 0.415273780 0.528681110 H6 H 0.229403700 0.410794740 0.661194330 H7 H -0.146211860 0.359699700 0.534054020 H8 H 0.054809950 0.367843270 0.982554380 H9 H -0.003583260 0.352322180 0.364680360 H10 H -0.182159490 0.308404630 0.693340830 H11 H 0.021021420 0.320797430 1.126551690 H12 H -0.172388990 0.236774180 1.060975860 H13 H -0.400672300 0.530122700 0.608996870 H14 H 0.317681200 0.357332520 0.158942990 H15 H -0.275439230 0.555451900 0.754875650 H16 H 0.425703920 0.386804460 0.315595510 H17 H -0.052629760 0.269126640 1.196043620 O1 O 0.125116920 0.343979620 0.198088990 O2 O -0.221646800 0.258672630 0.836356350 O3 O -0.383190500 0.466234880 0.516574530 #END data_TH1_01027 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,1/2-z 3 -x,1/2+y,-z 4 1/2-x,-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,1/2+z 7 +x,1/2-y,+z 8 1/2+x,+y,1/2-z _cell_length_a 29.1812 _cell_length_b 36.627 _cell_length_c 6.9213 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.438633230 0.115190780 0.699557890 C2 C 0.590538590 0.184943970 0.305014720 C3 C 0.439051440 0.010803020 0.410941120 C4 C 0.515369390 0.150553770 0.717689320 C5 C 0.551714650 0.167235770 0.616562460 C6 C 0.438849080 -0.054443180 0.618270120 C7 C 0.439011610 0.076747490 0.409440300 C8 C 0.439196180 -0.024184550 0.301956610 C9 C 0.552394650 0.167434350 0.413229140 C10 C 0.438812780 0.011211920 0.614282700 C11 C 0.623062700 0.200082220 0.621994250 C12 C 0.516241380 0.150722380 0.311824310 C13 C 0.396959250 0.134371300 0.612717210 C14 C 0.438670150 0.044550310 0.716140520 C15 C 0.439081590 0.115180780 0.323708980 C16 C 0.480741280 0.134426350 0.410282020 C17 C 0.325649350 0.167093340 0.611759680 C18 C 0.480473740 0.134421320 0.614488830 C19 C 0.361785640 0.150458940 0.714425270 C20 C 0.438769330 0.076774570 0.613646620 C21 C 0.287532560 0.184746850 0.298580020 C22 C 0.439148540 0.044182690 0.310268230 C23 C 0.361883010 0.150626450 0.308548630 C24 C 0.397179430 0.134376590 0.408508520 C25 C 0.325453710 0.167289890 0.408409100 C26 C 0.254230280 0.199854920 0.614159910 C27 C 0.439077950 -0.056750370 0.422963900 C28 C 0.625795720 0.201231680 0.426738520 C29 C 0.251960200 0.200998330 0.418798460 N1 N 0.438719270 -0.021680750 0.712958750 N2 N 0.587345950 0.183696020 0.715962680 N3 N 0.289750640 0.183510010 0.709642170 H1 H 0.438446480 0.115193540 0.857112210 H2 H 0.438547790 -0.021323910 0.858453780 H3 H 0.515170730 0.150549380 0.874624710 H4 H 0.586790610 0.183519830 0.861449920 H5 H 0.517775990 0.151336480 0.155373970 H6 H 0.438484250 0.044566360 0.873076320 H7 H 0.439270150 0.115175530 0.166392940 H8 H 0.361608500 0.150454770 0.871361130 H9 H 0.439330850 0.042939040 0.153790560 H10 H 0.360721710 0.151238220 0.152040890 H11 H 0.289960410 0.183336860 0.855145750 H12 H 0.223398760 0.214134240 0.347485460 H13 H 0.654501190 0.214402370 0.356643070 H14 H 0.439179480 -0.083086430 0.352290790 H15 H 0.648916130 0.212033350 0.714789240 H16 H 0.438757850 -0.078329620 0.710540180 H17 H 0.228134470 0.211775870 0.705850700 O1 O 0.439416740 -0.025113830 0.124678210 O2 O 0.286730900 0.185194680 0.121279250 O3 O 0.591761630 0.185393710 0.127756710 #END data_TH1_01028 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 45.1258 _cell_length_b 15.0237 _cell_length_c 13.116 _cell_angle_alpha 90.0 _cell_angle_beta 93.5006 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.151334710 0.672370630 0.441672230 C2 C 0.250582040 0.470250290 0.622991090 C3 C 0.150934600 0.892086140 0.653326960 C4 C 0.201327120 0.591626050 0.421132630 C5 C 0.225077680 0.542613530 0.467986880 C6 C 0.150126940 1.068028790 0.585741440 C7 C 0.151454620 0.734979380 0.614385340 C8 C 0.150811570 0.964507970 0.730580340 C9 C 0.225654680 0.521900740 0.572745860 C10 C 0.150648510 0.911363150 0.548256000 C11 C 0.271567110 0.466479990 0.454798380 C12 C 0.202162560 0.550814030 0.630310860 C13 C 0.124552980 0.617189490 0.469391520 C14 C 0.150764010 0.842156760 0.475668780 C15 C 0.151874330 0.634964770 0.635433290 C16 C 0.178964480 0.598659820 0.584710970 C17 C 0.078627020 0.537708000 0.440795770 C18 C 0.178655690 0.619007640 0.479439560 C19 C 0.101831790 0.588288630 0.402659020 C20 C 0.151162460 0.755251250 0.509098160 C21 C 0.054287220 0.463690190 0.586547900 C22 C 0.151340040 0.802611990 0.685121840 C23 C 0.102165420 0.547461720 0.611741950 C24 C 0.124831080 0.596839850 0.574657490 C25 C 0.078636750 0.516979830 0.545449610 C26 C 0.032628430 0.458464550 0.410431400 C27 C 0.150385660 1.054070160 0.687813110 C28 C 0.273476640 0.444351900 0.555092120 C29 C 0.031296810 0.436234850 0.510124820 N1 N 0.150250730 0.999479360 0.517197390 N2 N 0.248230910 0.514088660 0.411537850 N3 N 0.055441340 0.507627630 0.375741230 H1 H 0.151109260 0.688054440 0.360449410 H2 H 0.150046110 1.013119460 0.441978190 H3 H 0.201094310 0.607264980 0.340231520 H4 H 0.247773200 0.528988600 0.336593110 H5 H 0.203265560 0.533800380 0.710770650 H6 H 0.150539620 0.857747340 0.394756820 H7 H 0.152100780 0.619310640 0.716535040 H8 H 0.101612930 0.603927520 0.321760360 H9 H 0.151551640 0.789988790 0.766536470 H10 H 0.101521940 0.530391080 0.691877940 H11 H 0.055479320 0.522538060 0.300886930 H12 H 0.012949560 0.397263850 0.535207430 H13 H 0.292228300 0.406626780 0.587063090 H14 H 0.150280720 1.109715620 0.740107110 H15 H 0.288353030 0.447823330 0.403181800 H16 H 0.149809310 1.134070910 0.552561210 H17 H 0.015760390 0.438674480 0.352565140 O1 O 0.151064350 0.949065340 0.822530450 O2 O 0.053889160 0.444946110 0.677545760 O3 O 0.251495620 0.451548580 0.714232210 #END data_TH1_01029 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,-y,1/2-z 3 -x,1/2+y,1/2-z 4 1/2-x,1/2-y,+z 5 -x,-y,-z 6 1/2-x,+y,1/2+z 7 +x,1/2-y,1/2+z 8 1/2+x,1/2+y,-z _cell_length_a 35.5443 _cell_length_b 36.1868 _cell_length_c 6.9267 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.381525350 0.451280920 0.233280690 C2 C 0.310146830 0.573343190 -0.166982780 C3 C 0.489256770 0.450958870 -0.053499770 C4 C 0.345214220 0.513264530 0.248344300 C5 C 0.328147380 0.542459440 0.145854360 C6 C 0.556372290 0.450958920 0.154677930 C7 C 0.421304620 0.451070470 -0.056019020 C8 C 0.525371970 0.450836440 -0.161859040 C9 C 0.328059230 0.542706510 -0.057339480 C10 C 0.488719720 0.451069040 0.149678480 C11 C 0.294426850 0.600073770 0.148443510 C12 C 0.345272090 0.513365820 -0.157222900 C13 C 0.361734270 0.417589500 0.147574200 C14 C 0.454307990 0.451178940 0.250942300 C15 C 0.381749490 0.451084750 -0.142278150 C16 C 0.361944240 0.484849310 -0.057433520 C17 C 0.327886840 0.360157680 0.148439330 C18 C 0.361833200 0.484936560 0.146616640 C19 C 0.345035230 0.389412740 0.250099300 C20 C 0.421160530 0.451178170 0.148029330 C21 C 0.309804010 0.328995480 -0.163515250 C22 C 0.454917690 0.450961670 -0.154611020 C23 C 0.345092820 0.388889400 -0.155454230 C24 C 0.361844950 0.417464060 -0.056476280 C25 C 0.327799190 0.359698620 -0.054743130 C26 C 0.293996550 0.302642920 0.152662440 C27 C 0.558860850 0.450848570 -0.040441770 C28 C 0.293358010 0.601990440 -0.046761040 C29 C 0.292924920 0.300525020 -0.042484270 N1 N 0.522558110 0.451067250 0.248786870 N2 N 0.311194080 0.571375700 0.243755730 N3 N 0.310849590 0.331391280 0.247160540 H1 H 0.381432860 0.451364100 0.390713400 H2 H 0.522107630 0.451145640 0.394164070 H3 H 0.345129430 0.513337180 0.405159080 H4 H 0.311292180 0.571143370 0.389145940 H5 H 0.344730730 0.514372530 -0.313606080 H6 H 0.454202160 0.451261930 0.407756750 H7 H 0.381844390 0.451003360 -0.299472780 H8 H 0.344950250 0.389502750 0.406913840 H9 H 0.456288220 0.450873740 -0.310948620 H10 H 0.344549010 0.387722080 -0.311806690 H11 H 0.310945920 0.331775960 0.392542040 H12 H 0.279377540 0.277416940 -0.113010250 H13 H 0.279877970 0.625063080 -0.117940890 H14 H 0.586039250 0.450767290 -0.110653220 H15 H 0.282106030 0.621085570 0.240134100 H16 H 0.580933760 0.450969400 0.247246000 H17 H 0.281613220 0.281762240 0.244946470 O1 O 0.526430420 0.450749200 -0.338986600 O2 O 0.309441580 0.328086950 -0.340653090 O3 O 0.309786070 0.574067390 -0.344144070 #END data_TH1_01030 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,+y,1/2-z 4 1/2-x,1/2-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,-y,1/2+z 8 1/2+x,1/2+y,1/2-z _cell_length_a 14.5444 _cell_length_b 16.4397 _cell_length_c 21.86 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.332999130 0.251400150 0.332659060 C2 C 0.533587510 0.554593780 0.356774110 C3 C 0.337945880 0.224462240 0.136390130 C4 C 0.464987380 0.333315450 0.382956760 C5 C 0.512033510 0.408058640 0.387542530 C6 C 0.394931340 0.080038620 0.081379340 C7 C 0.309277450 0.301973410 0.228297220 C8 C 0.337882270 0.219458070 0.068469450 C9 C 0.484508210 0.475465340 0.352321970 C10 C 0.366042830 0.158030300 0.172448010 C11 C 0.633154420 0.487934810 0.432268000 C12 C 0.409228450 0.467302550 0.312350630 C13 C 0.233922650 0.277039120 0.345559140 C14 C 0.365813540 0.163448970 0.236820140 C15 C 0.280758440 0.375066140 0.267053180 C16 C 0.363232260 0.394399410 0.307813370 C17 C 0.085286100 0.272320310 0.393255470 C18 C 0.391575140 0.327182270 0.343444540 C19 C 0.175063630 0.241100470 0.386840500 C20 C 0.337654060 0.234809270 0.263972430 C21 C -0.038399200 0.372649150 0.364423250 C22 C 0.309542460 0.296573220 0.165475050 C23 C 0.117843410 0.374620160 0.316253940 C24 C 0.205490110 0.344228450 0.309929430 C25 C 0.056108640 0.339199080 0.358055220 C26 C -0.063098950 0.266479020 0.441596200 C27 C 0.368767950 0.141608530 0.044070610 C28 C 0.610230770 0.555045750 0.399724520 C29 C -0.095465720 0.330582320 0.409175200 N1 N 0.393961410 0.087146100 0.143695220 N2 N 0.586154540 0.416268890 0.426827880 N3 N 0.024378300 0.237582270 0.434350870 H1 H 0.354901080 0.199558950 0.360158750 H2 H 0.414036320 0.039687360 0.169585220 H3 H 0.486782540 0.281661880 0.410338810 H4 H 0.605734220 0.367957080 0.451982970 H5 H 0.389757650 0.520319690 0.285865490 H6 H 0.387624010 0.111826880 0.264230470 H7 H 0.258894610 0.426827310 0.239591560 H8 H 0.196899330 0.189460070 0.414222310 H9 H 0.288318240 0.346608510 0.136429030 H10 H 0.093283740 0.426017870 0.289836020 H11 H 0.045401210 0.189732840 0.459490230 H12 H -0.165030390 0.352016150 0.415944750 H13 H 0.648770520 0.610863010 0.405045190 H14 H 0.370311060 0.134106580 -0.005072320 H15 H 0.689851920 0.487113790 0.464390590 H16 H 0.418073190 0.021781070 0.064096390 H17 H -0.104468100 0.234468820 0.475035090 O1 O 0.313656720 0.276713540 0.036232340 O2 O -0.065147510 0.430900640 0.334137460 O3 O 0.510660960 0.614061830 0.326438020 #END data_TH1_01031 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,-z _cell_length_a 24.0317 _cell_length_b 18.0957 _cell_length_c 16.6976 _cell_angle_alpha 90.0 _cell_angle_beta 20.9486 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.092335600 0.204598630 0.265379390 C2 C -0.226715550 0.204610760 0.388143340 C3 C 0.406207380 0.387551400 -0.193207580 C4 C -0.166247650 0.204601870 0.533232490 C5 C -0.239564630 0.204610820 0.556230610 C6 C 0.430223420 0.501919740 -0.114337590 C7 C 0.289542160 0.271971360 -0.076787260 C8 C 0.516871250 0.448862890 -0.358483500 C9 C -0.150697500 0.204607040 0.365972990 C10 C 0.315176320 0.386847050 -0.000777520 C11 C -0.474824320 0.204660980 0.794411190 C12 C 0.012727810 0.204601600 0.151874310 C13 C 0.198824070 0.137261140 0.115756920 C14 C 0.210629520 0.328419750 0.154815020 C15 C 0.259248180 0.204599570 -0.088949590 C16 C 0.084485340 0.204595930 0.129107180 C17 C 0.315226910 0.022358670 -0.000835150 C18 C -0.006124730 0.204594440 0.321544550 C19 C 0.210662540 0.080780400 0.154776700 C20 C 0.198813380 0.271933980 0.115768810 C21 C 0.516907680 -0.039659560 -0.358526840 C22 C 0.391524840 0.329041310 -0.228470530 C23 C 0.391537880 0.080156740 -0.228486760 C24 C 0.289550240 0.137223940 -0.076797460 C25 C 0.406245000 0.021651530 -0.193251880 C26 C 0.430325270 -0.092697820 -0.114448050 C27 C 0.521067350 0.505950420 -0.302588190 C28 C -0.396277420 0.204656580 0.618507820 C29 C 0.521155280 -0.096730620 -0.302684580 N1 N 0.329875320 0.444504740 0.033476970 N2 N -0.400370290 0.204633900 0.766708400 N3 N 0.329961080 -0.035287780 0.033384210 H1 H 0.022366140 0.204601690 0.413913030 H2 H 0.264628040 0.443887560 0.171277770 H3 H -0.235898640 0.204607230 0.681138970 H4 H -0.463726890 0.204640840 0.902610790 H5 H 0.077811800 0.204606890 0.008780620 H6 H 0.140910770 0.328399610 0.302789610 H7 H 0.329111150 0.204602560 -0.237257920 H8 H 0.140958330 0.080802750 0.302736610 H9 H 0.463233720 0.331209990 -0.378216200 H10 H 0.463239160 0.077989700 -0.378224930 H11 H 0.264722160 -0.034668540 0.171176670 H12 H 0.599427150 -0.142875830 -0.416400830 H13 H -0.458543550 0.204681820 0.645906140 H14 H 0.599306510 0.552106620 -0.416269440 H15 H -0.600755590 0.204684790 0.966691750 H16 H 0.431741850 0.543792280 -0.070028100 H17 H 0.431879400 -0.134559590 -0.070175720 O1 O 0.597223920 0.450490680 -0.527242790 O2 O 0.597315860 -0.041269940 -0.527341730 O3 O -0.151277250 0.204631540 0.224318560 #END data_TH1_01032 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 21.2972 _cell_length_b 11.1349 _cell_length_c 22.8255 _cell_angle_alpha 90.0 _cell_angle_beta 83.9144 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.199789430 0.817860640 0.579903470 C2 C 0.144286310 1.300237580 0.504582850 C3 C 0.012699960 0.703999750 0.648439030 C4 C 0.209052310 0.980501920 0.498329460 C5 C 0.194613940 1.098416560 0.481655100 C6 C -0.037778180 0.487284810 0.614136520 C7 C 0.099377140 0.844940990 0.641712350 C8 C -0.052100970 0.670422880 0.673856800 C9 C 0.159792250 1.175704250 0.521665840 C10 C 0.048091110 0.628543940 0.607935040 C11 C 0.201230890 1.253839140 0.408099060 C12 C 0.139501800 1.133692270 0.578686620 C13 C 0.232200750 0.840064910 0.635499310 C14 C 0.109500270 0.661276280 0.584118070 C15 C 0.135352890 0.958927390 0.654682610 C16 C 0.153547650 1.018634160 0.595037020 C17 C 0.312744790 0.822644350 0.701097920 C18 C 0.188556230 0.941937900 0.554432150 C19 C 0.289310160 0.793152910 0.647414080 C20 C 0.134414650 0.768344290 0.601079720 C21 C 0.302614980 0.930592800 0.798712600 C22 C 0.039449220 0.812844740 0.664914500 C23 C 0.220164430 0.945395230 0.728522260 C24 C 0.197217150 0.916704340 0.676150300 C25 C 0.278378970 0.898860210 0.741958540 C26 C 0.393971900 0.803918570 0.766125860 C27 C -0.074293770 0.555681630 0.653245390 C28 C 0.167959950 1.332649310 0.444407500 C29 C 0.363311630 0.876619170 0.807291040 N1 N 0.021640790 0.521487090 0.591803500 N2 N 0.214505380 1.140001920 0.425566820 N3 N 0.370016650 0.776974170 0.714443690 H1 H 0.226798460 0.758724460 0.548555350 H2 H 0.047048970 0.467632890 0.562815880 H3 H 0.235952490 0.921567330 0.467117470 H4 H 0.239411980 1.084544750 0.397008820 H5 H 0.112784000 1.195382400 0.608445170 H6 H 0.136420720 0.602400710 0.552891470 H7 H 0.108380350 1.017971400 0.685981570 H8 H 0.316199360 0.734245030 0.616181180 H9 H 0.010990970 0.868930420 0.696184420 H10 H 0.194854510 1.003795370 0.760897840 H11 H 0.394526850 0.722455780 0.685142700 H12 H 0.383497720 0.896227570 0.847755500 H13 H 0.158219540 1.422113260 0.429282610 H14 H -0.121126770 0.526149700 0.670111450 H15 H 0.219204450 1.276299730 0.363264900 H16 H -0.053453800 0.401804910 0.598319730 H17 H 0.439094930 0.763013040 0.771718950 O1 O -0.083717370 0.735002790 0.709218500 O2 O 0.273348440 0.996859850 0.834919100 O3 O 0.113962580 1.368976000 0.538823960 #END data_TH1_01033 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 24.9877 _cell_length_b 10.1561 _cell_length_c 20.8636 _cell_angle_alpha 90.0 _cell_angle_beta 101.67 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.221299920 0.514060630 0.227626960 C2 C 0.031780540 0.283002520 0.058411680 C3 C 0.141109570 0.782647850 0.337853780 C4 C 0.167933200 0.305845710 0.179793490 C5 C 0.121276630 0.253397830 0.138147070 C6 C 0.166881780 0.788606230 0.474206570 C7 C 0.155781310 0.689734010 0.236238250 C8 C 0.111843120 0.877805130 0.372666870 C9 C 0.081151240 0.337174190 0.102484780 C10 C 0.181000820 0.697140570 0.372603170 C11 C 0.069424460 0.064649140 0.091735120 C12 C 0.088199560 0.474342730 0.108938320 C13 C 0.243980080 0.604975870 0.181208740 C14 C 0.208504320 0.607313430 0.339084590 C15 C 0.147729200 0.671036030 0.162251580 C16 C 0.133708930 0.525707150 0.149564030 C17 C 0.311516460 0.698682410 0.127626300 C18 C 0.173699380 0.440480800 0.185098920 C19 C 0.297178160 0.608359960 0.172642740 C20 C 0.195757540 0.604412760 0.271724820 C21 C 0.286767100 0.879846210 0.044320190 C22 C 0.128980760 0.777346170 0.269035050 C23 C 0.218097160 0.778381560 0.101753290 C24 C 0.204029390 0.690295450 0.145671040 C25 C 0.272127870 0.784185060 0.091925740 C26 C 0.379807960 0.791136650 0.074562640 C27 C 0.128133770 0.873453210 0.443772710 C28 C 0.029350840 0.139659580 0.056107110 C29 C 0.343944060 0.876005670 0.038706350 N1 N 0.192848000 0.702582390 0.440326070 N2 N 0.114222440 0.118451490 0.131708640 N3 N 0.364657340 0.704627040 0.117857040 H1 H 0.252139140 0.448256850 0.255034310 H2 H 0.221406150 0.641310370 0.465091140 H3 H 0.198660340 0.240335360 0.207103580 H4 H 0.142983050 0.058691820 0.157274810 H5 H 0.056574970 0.536165410 0.080834070 H6 H 0.239225370 0.541748880 0.366363910 H7 H 0.116934310 0.736739720 0.134889590 H8 H 0.327887220 0.542806890 0.199953530 H9 H 0.098074020 0.844468220 0.243722040 H10 H 0.188741080 0.845515390 0.073524540 H11 H 0.392774700 0.643356630 0.143454870 H12 H 0.357188750 0.943282330 0.004855110 H13 H -0.005596180 0.094138130 0.024923170 H14 H 0.108323010 0.940323420 0.471954560 H15 H 0.068333310 -0.041957960 0.090649070 H16 H 0.179518680 0.783947550 0.526972650 H17 H 0.422433930 0.786851430 0.071054920 O1 O 0.076924640 0.953141240 0.343252360 O2 O 0.253020680 0.955240120 0.012740480 O3 O -0.003669620 0.354407540 0.026925150 #END data_TH1_01034 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 33.9414 _cell_length_b 16.0689 _cell_length_c 30.4303 _cell_angle_alpha 90.0 _cell_angle_beta 23.309 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.366922940 0.940347280 0.779315120 C2 C 0.134084080 0.772927280 0.883862780 C3 C 0.202824660 0.866821320 1.062924360 C4 C 0.360239440 0.842559270 0.718570400 C5 C 0.301096930 0.802907860 0.747102520 C6 C 0.298168910 0.797875170 1.038025090 C7 C 0.212654990 0.924161950 0.979611000 C8 C 0.141574350 0.842920700 1.164369110 C9 C 0.197215650 0.814411610 0.852834980 C10 C 0.306683380 0.855111430 0.956377260 C11 C 0.289048610 0.712657320 0.696624810 C12 C 0.152986550 0.866129320 0.929948100 C13 C 0.337438780 1.031457500 0.803504370 C14 C 0.364033000 0.878015200 0.860752210 C15 C 0.175072090 0.962626100 0.975301040 C16 C 0.210591480 0.904876480 0.902247550 C17 C 0.362283090 1.178227130 0.768025830 C18 C 0.314833250 0.892802580 0.795779430 C19 C 0.401807690 1.097544630 0.732783360 C20 C 0.316894550 0.912074000 0.873100160 C21 C 0.216095140 1.275979950 0.911913790 C22 C 0.156801150 0.901773860 1.072849310 C23 C 0.194766800 1.122399870 0.944231020 C24 C 0.233209450 1.043610340 0.909976930 C25 C 0.258639250 1.191183290 0.873840510 C26 C 0.388877270 1.325006440 0.730754570 C27 C 0.198107150 0.807462840 1.142803340 C28 C 0.188862270 0.721083700 0.796766450 C29 C 0.290044880 1.341736560 0.831362650 N1 N 0.351765440 0.820697550 0.946872330 N2 N 0.344410050 0.751960900 0.671397950 N3 N 0.424957520 1.246037260 0.698938790 H1 H 0.447345480 0.931004860 0.697160320 H2 H 0.426088970 0.812375840 0.870553800 H3 H 0.440348460 0.833268340 0.636748470 H4 H 0.418752150 0.743814410 0.595794250 H5 H 0.072846630 0.873702250 1.010631700 H6 H 0.444141920 0.868720790 0.778902990 H7 H 0.094770190 0.971948770 1.057334570 H8 H 0.481910930 1.088218140 0.650959170 H9 H 0.076729910 0.909981690 1.156025470 H10 H 0.115356390 1.134448080 1.025165020 H11 H 0.499092990 1.236622750 0.623260940 H12 H 0.263818850 1.404893940 0.854104960 H13 H 0.147136800 0.689163930 0.814209640 H14 H 0.157800550 0.788788260 1.213238440 H15 H 0.331022000 0.674431180 0.630904260 H16 H 0.341428170 0.771659680 1.020375070 H17 H 0.444911230 1.373029990 0.669839160 O1 O 0.050932200 0.852612240 1.257989070 O2 O 0.125950480 1.288563360 1.003871660 O3 O 0.043391370 0.782149830 0.975632570 #END data_TH1_01035 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,+z 3 1/4-x,1/4+y,1/4+z 4 1/4+x,1/4-y,1/4+z 5 +x,1/2+y,1/2+z 6 -x,1/2-y,1/2+z 7 1/4-x,3/4+y,3/4+z 8 1/4+x,3/4-y,3/4+z 9 1/2+x,+y,1/2+z 10 1/2-x,-y,1/2+z 11 3/4-x,1/4+y,3/4+z 12 3/4+x,1/4-y,3/4+z 13 1/2+x,1/2+y,+z 14 1/2-x,1/2-y,+z 15 3/4-x,3/4+y,1/4+z 16 3/4+x,3/4-y,1/4+z _cell_length_a 25.8017 _cell_length_b 32.6216 _cell_length_c 12.9521 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.382011090 0.576987180 0.220710990 C2 C 0.557968880 0.594204430 -0.054507190 C3 C 0.266372180 0.536088000 0.003337720 C4 C 0.478074600 0.561043860 0.178868950 C5 C 0.519949140 0.565923300 0.110009780 C6 C 0.206302050 0.466661660 0.041061470 C7 C 0.333639520 0.582718970 0.058351180 C8 C 0.227220080 0.523770660 -0.074992700 C9 C 0.514087400 0.588845200 0.018688000 C10 C 0.273196000 0.513369900 0.094716940 C11 C 0.608862890 0.552375450 0.065975860 C12 C 0.465766150 0.606882210 -0.003102190 C13 C 0.366547010 0.621434710 0.241447760 C14 C 0.310434460 0.525335290 0.168471780 C15 C 0.370165450 0.619500030 0.052430880 C16 C 0.424853050 0.602151010 0.064012350 C17 C 0.344770620 0.680629770 0.342764540 C18 C 0.431259830 0.579057580 0.155458630 C19 C 0.359064110 0.638974400 0.336998510 C20 C 0.340098620 0.559635450 0.149798080 C21 C 0.323162550 0.747946300 0.257461020 C22 C 0.297273710 0.570995770 -0.013545890 C23 C 0.346154970 0.685204810 0.155826540 C24 C 0.360103790 0.644552470 0.150050100 C25 C 0.338228880 0.703994810 0.252343680 C26 C 0.323059010 0.739525970 0.445727310 C27 C 0.197792450 0.487134000 -0.048321730 C28 C 0.605822200 0.574010650 -0.023071510 C29 C 0.316138470 0.763697660 0.361828900 N1 N 0.242729870 0.479030350 0.111116180 N2 N 0.567544590 0.548200820 0.131235190 N3 N 0.336938840 0.699202760 0.437638730 H1 H 0.386976200 0.559164350 0.291250890 H2 H 0.247677550 0.462820720 0.176554860 H3 H 0.483003120 0.543292420 0.249138850 H4 H 0.571650680 0.531810690 0.196619670 H5 H 0.462509480 0.624332640 -0.074029930 H6 H 0.315393770 0.507591750 0.238745840 H7 H 0.365206910 0.637293090 -0.018006600 H8 H 0.364009540 0.621212180 0.407246430 H9 H 0.291072780 0.587824540 -0.084647480 H10 H 0.340808570 0.704022730 0.087673890 H11 H 0.341640470 0.682426210 0.502237650 H12 H 0.305148020 0.795494900 0.370766150 H13 H 0.639206690 0.576749390 -0.073096450 H14 H 0.168684190 0.476573900 -0.102202410 H15 H 0.644075320 0.537170790 0.090612710 H16 H 0.184827820 0.439392030 0.062197490 H17 H 0.318018460 0.750682430 0.523852550 O1 O 0.220695590 0.543167190 -0.155155750 O2 O 0.317252960 0.768831840 0.179512680 O3 O 0.553628880 0.614063120 -0.134539720 #END data_TH1_01036 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 10.3915 _cell_length_b 11.5631 _cell_length_c 22.9397 _cell_angle_alpha 90.0 _cell_angle_beta 73.2783 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.693489590 0.951144090 0.896915800 C2 C 1.233192280 0.882422170 0.915410270 C3 C 0.741560210 0.812476740 0.717322760 C4 C 0.850432990 0.872626390 0.957356850 C5 C 0.983139570 0.857532650 0.960197260 C6 C 0.564291210 0.648127930 0.695834250 C7 C 0.809492200 0.936896130 0.787744680 C8 C 0.764204370 0.768472250 0.654258880 C9 C 1.092806590 0.897837170 0.912915280 C10 C 0.633258800 0.772500180 0.765363590 C11 C 1.135115370 0.786779540 1.013680330 C12 C 1.068276740 0.953542190 0.862619500 C13 C 0.688384670 1.081583560 0.887247820 C14 C 0.612733750 0.814842110 0.824987440 C15 C 0.894442150 1.026424800 0.808921160 C16 C 0.938823230 0.968345640 0.859768630 C17 C 0.600907710 1.274695000 0.905202050 C18 C 0.829589970 0.927468440 0.907561090 C19 C 0.590755670 1.156041140 0.919996140 C20 C 0.700334930 0.896032880 0.835577490 C21 C 0.720861020 1.441552420 0.841691570 C22 C 0.829365280 0.895475820 0.729579300 C23 C 0.807286540 1.238384210 0.825070830 C24 C 0.797538610 1.122548890 0.839443950 C25 C 0.709091950 1.316612340 0.857705800 C26 C 0.511496760 1.467401840 0.923959790 C27 C 0.666361400 0.682924320 0.647636810 C28 C 1.244941910 0.823454540 0.969800030 C29 C 0.612860770 1.513303590 0.878859410 N1 N 0.547019770 0.690814940 0.753162620 N2 N 1.007592590 0.802721730 1.009628990 N3 N 0.504418020 1.351882090 0.937234620 H1 H 0.609251680 0.919581850 0.933801540 H2 H 0.469592180 0.662333150 0.787605640 H3 H 0.766497210 0.841197990 0.994087040 H4 H 0.928972850 0.773945970 1.043406830 H5 H 1.154848570 0.983558140 0.826974920 H6 H 0.528840290 0.783428560 0.861742670 H7 H 0.978553680 1.057930790 0.772089030 H8 H 0.506856510 1.124573400 0.956731780 H9 H 0.911757610 0.924494090 0.691612900 H10 H 0.889299540 1.273373800 0.788769690 H11 H 0.427094510 1.321699270 0.971201360 H12 H 0.615635840 1.605072180 0.869458370 H13 H 1.344542200 0.809544810 0.974329220 H14 H 0.677341360 0.647513290 0.602828310 H15 H 1.141854880 0.742837540 1.054400570 H16 H 0.490646040 0.584676790 0.691799460 H17 H 0.430403240 1.519327630 0.952044900 O1 O 0.858061910 0.802224380 0.611763800 O2 O 0.814394480 1.479782590 0.800426490 O3 O 1.330149890 0.916917390 0.874638370 #END data_TH1_01037 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,1/2+y,1/2-z 4 1/2-x,-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,1/2-y,1/2+z 8 1/2+x,+y,1/2-z _cell_length_a 20.5708 _cell_length_b 10.9716 _cell_length_c 27.8374 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.610358420 0.351632410 0.467849750 C2 C 0.715926070 0.523827580 0.286987070 C3 C 0.786833130 0.230158600 0.536521520 C4 C 0.619924880 0.522994320 0.404254180 C5 C 0.646541100 0.561583230 0.360124820 C6 C 0.819036150 0.303694340 0.629370250 C7 C 0.712381300 0.236043830 0.469467020 C8 C 0.848442370 0.184701400 0.557964850 C9 C 0.687577130 0.484136860 0.333569650 C10 C 0.745413480 0.308593440 0.562288800 C11 C 0.657765950 0.716476080 0.299562660 C12 C 0.701756320 0.367367170 0.351669610 C13 C 0.577111450 0.232509450 0.453580440 C14 C 0.687104100 0.351126160 0.541602820 C15 C 0.686076870 0.206745660 0.419463280 C16 C 0.675824920 0.329552150 0.394734030 C17 C 0.490716330 0.085946160 0.448205480 C18 C 0.634680700 0.408221030 0.421043420 C19 C 0.514059030 0.199856770 0.464092120 C20 C 0.671218330 0.314768670 0.495733880 C21 C 0.507073250 -0.113690880 0.405052360 C22 C 0.769271360 0.194618090 0.489715300 C23 C 0.595356260 0.042601670 0.411810590 C24 C 0.618222870 0.153740620 0.427289090 C25 C 0.531150180 0.006657830 0.421993130 C26 C 0.403527040 -0.059539170 0.443263970 C27 C 0.860988150 0.228168050 0.606562870 C28 C 0.697529460 0.646560640 0.272275290 C29 C 0.439845130 -0.139981100 0.417928950 N1 N 0.762826470 0.343415140 0.608343550 N2 N 0.632686900 0.676456300 0.342227400 N3 N 0.427555080 0.050322340 0.458176680 H1 H 0.578620020 0.412370710 0.488134120 H2 H 0.733116530 0.399541730 0.626715650 H3 H 0.588310470 0.583466830 0.424471070 H4 H 0.603316040 0.731722490 0.361289470 H5 H 0.733510040 0.309943150 0.330373300 H6 H 0.655475310 0.411627580 0.561794030 H7 H 0.717771550 0.146103350 0.399211280 H8 H 0.482459210 0.260374580 0.484300420 H9 H 0.802196820 0.134164910 0.470829220 H10 H 0.625252450 -0.020494600 0.391565300 H11 H 0.398708680 0.107198610 0.476938030 H12 H 0.419436350 -0.226200360 0.406645630 H13 H 0.716595540 0.680830100 0.238680820 H14 H 0.905078580 0.198344150 0.624164520 H15 H 0.643557850 0.807847200 0.289220830 H16 H 0.827530320 0.336930060 0.665468540 H17 H 0.353508020 -0.077468230 0.453160190 O1 O 0.885210820 0.116289190 0.536076270 O2 O 0.541576010 -0.184117240 0.382164750 O3 O 0.751823770 0.457661110 0.263309890 #END data_TH1_01038 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,+y,1/2-z 4 1/2-x,1/2-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,-y,1/2+z 8 1/2+x,1/2+y,1/2-z _cell_length_a 25.5734 _cell_length_b 6.9273 _cell_length_c 35.1901 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.068676950 0.072413840 0.377342040 C2 C 0.163625240 0.484167580 0.251527140 C3 C -0.083664370 0.339801660 0.377872890 C4 C 0.119036090 0.063346730 0.313513180 C5 C 0.141674670 0.168579290 0.283418860 C6 C -0.174932710 0.119807020 0.378104480 C7 C 0.010700540 0.354427490 0.377581320 C8 C -0.134849260 0.441651570 0.378062340 C9 C 0.139884590 0.371647170 0.283108220 C10 C -0.081007290 0.136857980 0.377814530 C11 C 0.188333510 0.171550570 0.224086270 C12 C 0.115139760 0.468623900 0.313296730 C13 C 0.095481350 0.161851570 0.411912530 C14 C -0.032255320 0.041795180 0.377640410 C15 C 0.064833050 0.447675960 0.377440230 C16 C 0.093021600 0.366155070 0.342691680 C17 C 0.142709720 0.167467670 0.470883280 C18 C 0.095095230 0.162264360 0.342658240 C19 C 0.119742030 0.062593050 0.440872370 C20 C 0.012819980 0.150544310 0.377526780 C21 C 0.165003730 0.482673700 0.502794630 C22 C -0.036916910 0.446962620 0.377752990 C23 C 0.115848430 0.467861470 0.441298250 C24 C 0.093408350 0.365742960 0.411985240 C25 C 0.140921560 0.370529600 0.471298790 C26 C 0.190029490 0.169736400 0.529940160 C27 C -0.180224770 0.314349940 0.378170310 C28 C 0.187974880 0.366796360 0.222058430 C29 C 0.189689630 0.364956430 0.532061160 N1 N -0.127078110 0.031787710 0.377931530 N2 N 0.166041810 0.073540310 0.253666920 N3 N 0.167406490 0.072075320 0.500447540 H1 H 0.070286260 -0.084894770 0.377299900 H2 H -0.125084920 -0.113409850 0.377890060 H3 H 0.120628920 -0.093345660 0.313481720 H4 H 0.167274210 -0.071765570 0.253946380 H5 H 0.114416890 0.624988140 0.312216770 H6 H -0.030633290 -0.114893220 0.377598260 H7 H 0.063222620 0.604746210 0.377480590 H8 H 0.121335070 -0.094099200 0.440823060 H9 H -0.040291180 0.602949150 0.377803630 H10 H 0.115136980 0.624212450 0.442453870 H11 H 0.168639080 -0.073226380 0.500092520 H12 H 0.207926370 0.438028710 0.555769000 H13 H 0.205947560 0.440149060 0.198277730 H14 H -0.218637220 0.379670480 0.378304860 H15 H 0.206235590 0.081954380 0.202472910 H16 H -0.208179020 0.022925630 0.378183010 H17 H 0.208173100 0.079885800 0.551405650 O1 O -0.137985620 0.618469370 0.378105700 O2 O 0.163843860 0.659761410 0.503678850 O3 O 0.162457040 0.661265640 0.250732380 #END data_TH1_01039 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,1/2+y,1/2-z 4 1/2-x,-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,1/2-y,1/2+z 8 1/2+x,+y,1/2-z _cell_length_a 25.4407 _cell_length_b 21.5889 _cell_length_c 11.6494 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.840380000 0.232611030 0.690822500 C2 C 0.797668410 -0.024194580 0.803255540 C3 C 0.715706690 0.265980900 0.447574330 C4 C 0.825147060 0.148070570 0.845009860 C5 C 0.814727740 0.085231630 0.868893860 C6 C 0.649173820 0.367958020 0.468302100 C7 C 0.789061430 0.206436630 0.519334910 C8 C 0.673567360 0.274610140 0.360572870 C9 C 0.808660500 0.042190000 0.779118880 C10 C 0.722133160 0.308153130 0.538637360 C11 C 0.800201200 0.004276770 1.007107340 C12 C 0.813131570 0.062719320 0.664885400 C13 C 0.889163730 0.227987490 0.614843920 C14 C 0.762232820 0.299519630 0.620641440 C15 C 0.829326140 0.153985920 0.523334930 C16 C 0.823297390 0.124032620 0.641412600 C17 C 0.976741140 0.250923330 0.550759100 C18 C 0.829308740 0.166778390 0.732367240 C19 C 0.935217500 0.260635890 0.628877760 C20 C 0.795090350 0.249134830 0.610359940 C21 C 1.014815830 0.197896000 0.376838840 C22 C 0.749903140 0.214938710 0.439374440 C23 C 0.923756610 0.175853910 0.447664710 C24 C 0.883186630 0.185275990 0.523822550 C25 C 0.971299860 0.208525120 0.459750850 C26 C 1.064536700 0.274603610 0.488067060 C27 C 0.640871580 0.329172960 0.378732680 C28 C 0.793948300 -0.039449140 0.924858590 C29 C 1.061866160 0.234547390 0.398774670 N1 N 0.688419000 0.358339020 0.546484490 N2 N 0.810294200 0.064895450 0.981224860 N3 N 1.023572460 0.283013270 0.562430580 H1 H 0.845011280 0.265570770 0.761032700 H2 H 0.693089300 0.388456890 0.611711590 H3 H 0.829761280 0.180916560 0.914918740 H4 H 0.814646790 0.095773530 1.045326260 H5 H 0.808250370 0.028442130 0.597730110 H6 H 0.766860640 0.332337920 0.690590810 H7 H 0.824697590 0.121076720 0.453231100 H8 H 0.939816530 0.293465910 0.698817160 H9 H 0.743925160 0.183321680 0.368275550 H10 H 0.920806760 0.143553210 0.376714770 H11 H 1.027379590 0.313328280 0.627611570 H12 H 1.094953200 0.228929570 0.341415860 H13 H 0.785992660 -0.087038650 0.948088730 H14 H 0.609481640 0.338041090 0.318316010 H15 H 0.797582690 -0.006179080 1.097867100 H16 H 0.625295530 0.408714150 0.483187110 H17 H 1.099151300 0.302220900 0.505722810 O1 O 0.667318360 0.238348820 0.280569630 O2 O 1.010832270 0.161145680 0.296911190 O3 O 0.792234510 -0.062429520 0.726177790 #END data_TH1_01040 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,1/2+y,1/2-z 4 1/2-x,-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,1/2-y,1/2+z 8 1/2+x,+y,1/2-z _cell_length_a 18.4338 _cell_length_b 13.0105 _cell_length_c 21.0394 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.463133080 0.149274990 0.773479610 C2 C 0.507354710 0.302933380 0.517644270 C3 C 0.330894090 0.393533310 0.849642210 C4 C 0.458666040 0.118347200 0.651939280 C5 C 0.470070520 0.158473660 0.590492190 C6 C 0.200434710 0.352787270 0.911719870 C7 C 0.437094740 0.330931950 0.794660860 C8 C 0.288089650 0.481510040 0.874724520 C9 C 0.495123810 0.259784420 0.582208760 C10 C 0.306476460 0.291704400 0.856886280 C11 C 0.467282700 0.135447630 0.477103850 C12 C 0.508681280 0.320711680 0.636181350 C13 C 0.536814770 0.167593620 0.804722400 C14 C 0.347513990 0.208865950 0.832920560 C15 C 0.509458740 0.336776450 0.759459480 C16 C 0.497578340 0.281678520 0.696189820 C17 C 0.644396780 0.125412180 0.863563050 C18 C 0.472410210 0.179811210 0.703844910 C19 C 0.577102700 0.095884670 0.837455930 C20 C 0.411958830 0.229038020 0.802258630 C21 C 0.741002170 0.258624130 0.883659340 C22 C 0.396971220 0.411687140 0.818084920 C23 C 0.627713690 0.298134030 0.822634350 C24 C 0.562020010 0.269454150 0.797124260 C25 C 0.670122800 0.226595610 0.856338610 C26 C 0.751709250 0.081501180 0.922623090 C27 C 0.220810870 0.452431130 0.906358520 C28 C 0.491281030 0.232140270 0.465837170 C29 C 0.779560930 0.177464610 0.917402250 N1 N 0.241427270 0.274079080 0.887961580 N2 N 0.456759170 0.098705630 0.537288130 N3 N 0.686246680 0.055180670 0.896761030 H1 H 0.443710350 0.070676690 0.779356530 H2 H 0.224059830 0.201156570 0.893092150 H3 H 0.439317860 0.040062540 0.657814350 H4 H 0.438831370 0.026238600 0.543326550 H5 H 0.527921120 0.398379110 0.628201340 H6 H 0.328188790 0.130563460 0.838763190 H7 H 0.528846510 0.415258580 0.753590990 H8 H 0.557738250 0.017602950 0.843304820 H9 H 0.414269360 0.490939790 0.813286490 H10 H 0.649031410 0.375407890 0.817911340 H11 H 0.667733000 -0.017176980 0.901873090 H12 H 0.831508970 0.195910930 0.938399300 H13 H 0.499066490 0.258962530 0.417660970 H14 H 0.187185170 0.512986370 0.925655310 H15 H 0.455069030 0.081765160 0.439235160 H16 H 0.150654000 0.329705710 0.935054370 H17 H 0.779559520 0.020219070 0.947503270 O1 O 0.308447380 0.570839250 0.868871380 O2 O 0.764362510 0.346480760 0.877892380 O3 O 0.529154810 0.391085640 0.509431070 #END data_TH1_01041 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 26.6557 _cell_length_b 10.511 _cell_length_c 45.4818 _cell_angle_alpha 90.0 _cell_angle_beta 31.3633 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.482330730 0.577664620 0.959090900 C2 C 0.147166330 0.405951580 1.061763260 C3 C 0.374554060 0.935366710 1.045912670 C4 C 0.357815250 0.400526320 1.010259630 C5 C 0.276235490 0.362246460 1.034849620 C6 C 0.387836270 0.998806330 1.098636980 C7 C 0.404394900 0.785315820 0.991801110 C8 C 0.335901810 1.060328200 1.075050840 C9 C 0.233211030 0.445267400 1.035952310 C10 C 0.417026910 0.850443180 1.044773160 C11 C 0.158096750 0.202357820 1.082484110 C12 C 0.272745220 0.567323120 1.012140090 C13 C 0.551617460 0.618039770 0.900036310 C14 C 0.453456750 0.732201860 1.017008960 C15 C 0.404152050 0.732921140 0.960593100 C16 C 0.352361760 0.604848900 0.988124340 C17 C 0.700508250 0.626170510 0.798663770 C18 C 0.394878190 0.520546300 0.987291720 C19 C 0.646057430 0.579826540 0.849798600 C20 C 0.446878340 0.700910800 0.990968560 C21 C 0.715836940 0.759714540 0.745197260 C22 C 0.368881180 0.900682700 1.018917710 C23 C 0.562441870 0.747527060 0.850870280 C24 C 0.509189870 0.702397350 0.900819210 C25 C 0.659126780 0.710216530 0.798852820 C26 C 0.850313300 0.632945730 0.697135550 C27 C 0.346169380 1.084749940 1.101300900 C28 C 0.113305300 0.277482330 1.084931160 C29 C 0.814910340 0.713917570 0.694357890 N1 N 0.422504280 0.884837470 1.071378010 N2 N 0.237156090 0.242200770 1.058328090 N3 N 0.795675380 0.589629680 0.747408730 H1 H 0.515100010 0.512583580 0.958463590 H2 H 0.452925130 0.823926880 1.070509210 H3 H 0.390476330 0.335731900 1.009627440 H4 H 0.268054410 0.182955920 1.057495170 H5 H 0.237948510 0.628976990 1.013667520 H6 H 0.486103220 0.667345800 1.016373340 H7 H 0.371427270 0.797906990 0.961223670 H8 H 0.678678200 0.515006510 0.849188720 H9 H 0.335775880 0.968158810 1.020554930 H10 H 0.532704450 0.812329840 0.849581620 H11 H 0.825138960 0.529485650 0.747373050 H12 H 0.859964860 0.746499110 0.653924570 H13 H 0.050882550 0.243209160 1.104329560 H14 H 0.319426590 1.174111710 1.123195220 H15 H 0.133998270 0.106670380 1.099456820 H16 H 0.396098720 1.015268490 1.117876610 H17 H 0.923712700 0.597901750 0.659831250 O1 O 0.298588160 1.135661370 1.076527030 O2 O 0.681069980 0.833092520 0.744475710 O3 O 0.108599720 0.476964420 1.063156530 #END data_TH1_01042 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 27.4298 _cell_length_b 18.6091 _cell_length_c 13.5018 _cell_angle_alpha 90.0 _cell_angle_beta 48.5155 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.486032120 1.244575860 0.610036330 C2 C 0.731707640 1.317075590 0.093106270 C3 C 0.426224730 1.068735780 0.503281600 C4 C 0.609615510 1.269280160 0.459850190 C5 C 0.668410570 1.286989170 0.332736980 C6 C 0.387158770 0.937397340 0.635356360 C7 C 0.464811140 1.189977510 0.476457920 C8 C 0.406218830 1.010481820 0.461239280 C9 C 0.669995950 1.298370040 0.227574270 C10 C 0.425587160 1.058244670 0.607371360 C11 C 0.783328100 1.310535940 0.187276710 C12 C 0.611995640 1.291826840 0.250949450 C13 C 0.441616620 1.305975130 0.637084930 C14 C 0.444649190 1.113866340 0.646425280 C15 C 0.487657240 1.265333530 0.417331490 C16 C 0.554567500 1.274543820 0.374945510 C17 C 0.365153400 1.402605620 0.758772830 C18 C 0.553646290 1.263258730 0.479695730 C19 C 0.403590430 1.347831040 0.749288200 C20 C 0.463942640 1.178738520 0.581147280 C21 C 0.325234060 1.472030280 0.664146140 C22 C 0.446187350 1.135629690 0.438479240 C23 C 0.404931110 1.370772480 0.541849960 C24 C 0.442474460 1.317285010 0.532423420 C25 C 0.365563280 1.414431540 0.655261620 C26 C 0.288557780 1.499176930 0.882365980 C27 C 0.386649030 0.943957290 0.536139220 C28 C 0.788201840 1.322162190 0.081969740 C29 C 0.286718370 1.513356570 0.786489150 N1 N 0.405920190 0.992355120 0.670954590 N2 N 0.725568860 1.293448950 0.309427440 N3 N 0.326358020 1.445650570 0.870267040 H1 H 0.485351640 1.235871090 0.690815720 H2 H 0.405500680 0.984966970 0.745408830 H3 H 0.608916560 1.260602940 0.540339040 H4 H 0.724322270 1.285278340 0.384816400 H5 H 0.614842200 1.300913780 0.167934740 H6 H 0.443979330 1.105220120 0.726882040 H7 H 0.488338030 1.274019510 0.336671320 H8 H 0.402920480 1.339143190 0.829736380 H9 H 0.446131880 1.141997100 0.358749620 H10 H 0.404160820 1.381237010 0.463916060 H11 H 0.326139310 1.437093380 0.944213100 H12 H 0.256304730 1.556078560 0.799009120 H13 H 0.834608620 1.335593740 -0.013432790 H14 H 0.371548980 0.899476800 0.510307060 H15 H 0.824749100 1.314082150 0.180913030 H16 H 0.372789000 0.888408760 0.692096140 H17 H 0.260292520 1.529296250 0.973902990 O1 O 0.406455870 1.018569660 0.370694460 O2 O 0.324907010 1.483171810 0.574981480 O3 O 0.734097010 1.327182850 0.000125520 #END data_TH1_01043 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,-z _cell_length_a 28.5094 _cell_length_b 11.4295 _cell_length_c 9.9424 _cell_angle_alpha 90.0 _cell_angle_beta 78.018 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.082487460 0.792557300 0.757051770 C2 C 0.275965320 0.970140580 0.578259280 C3 C 0.002961850 1.114634920 0.766879240 C4 C 0.165075160 0.780525260 0.589568070 C5 C 0.211832590 0.826168160 0.549174240 C6 C -0.074276200 1.134571250 0.636386860 C7 C 0.066256420 0.997166350 0.825440850 C8 C -0.022829470 1.228307560 0.774514940 C9 C 0.226745670 0.921270090 0.619910140 C10 C -0.011082100 1.018784700 0.695569170 C11 C 0.289391700 0.820375520 0.397482100 C12 C 0.194308150 0.970384070 0.731775950 C13 C 0.079839620 0.766270020 0.909091820 C14 C 0.013630160 0.911395340 0.689012270 C15 C 0.109165400 0.968392770 0.889495690 C16 C 0.148658430 0.925954260 0.771341670 C17 C 0.064845800 0.652538890 1.116696540 C18 C 0.134138100 0.830419150 0.699432780 C19 C 0.065217520 0.662562430 0.975132280 C20 C 0.051783360 0.901593620 0.753497070 C21 C 0.078945840 0.737426870 1.338929930 C22 C 0.042093380 1.101911540 0.831737030 C23 C 0.093945950 0.851825150 1.119282500 C24 C 0.094329490 0.861768640 0.981120170 C25 C 0.079188030 0.746970260 1.189628930 C26 C 0.049583030 0.537084260 1.323415930 C27 C -0.062622660 1.230063210 0.703198180 C28 C 0.305985690 0.911602370 0.461042970 C29 C 0.062921190 0.624473380 1.399534020 N1 N -0.049604220 1.031570680 0.631839850 N2 N 0.243829750 0.778034330 0.439106430 N3 N 0.050335690 0.549462920 1.186200840 H1 H 0.071303580 0.718851260 0.701527590 H2 H -0.059591810 0.962872180 0.580874300 H3 H 0.153920140 0.707111720 0.534287360 H4 H 0.233081820 0.709995370 0.388636350 H5 H 0.206883410 1.043519690 0.784075390 H6 H 0.002503020 0.837954940 0.633717440 H7 H 0.120331340 1.041993400 0.944928500 H8 H 0.054076700 0.589165040 0.919797720 H9 H 0.052009220 1.177334470 0.885799690 H10 H 0.104767730 0.922891390 1.178349340 H11 H 0.040087690 0.482006950 1.133812230 H12 H 0.061925800 0.611981610 1.507919340 H13 H 0.342223690 0.943096320 0.425661930 H14 H -0.082839260 1.310317170 0.704926200 H15 H 0.311164010 0.775785520 0.310279070 H16 H -0.103713460 1.134215190 0.582839970 H17 H 0.037580630 0.452590340 1.366630540 O1 O -0.011126530 1.312908110 0.836150440 O2 O 0.091304890 0.818774400 1.404342170 O3 O 0.289641460 1.053042140 0.638589340 #END data_TH1_01044 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,+z 3 1/4-x,1/4+y,1/4+z 4 1/4+x,1/4-y,1/4+z 5 +x,1/2+y,1/2+z 6 -x,1/2-y,1/2+z 7 1/4-x,3/4+y,3/4+z 8 1/4+x,3/4-y,3/4+z 9 1/2+x,+y,1/2+z 10 1/2-x,-y,1/2+z 11 3/4-x,1/4+y,3/4+z 12 3/4+x,1/4-y,3/4+z 13 1/2+x,1/2+y,+z 14 1/2-x,1/2-y,+z 15 3/4-x,3/4+y,1/4+z 16 3/4+x,3/4-y,1/4+z _cell_length_a 6.9203 _cell_length_b 97.9575 _cell_length_c 26.0588 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.552023760 0.416846390 0.181673600 C2 C 0.951419720 0.382172810 0.035757380 C3 C 0.838473930 0.455122780 0.151426110 C4 C 0.536316590 0.399207760 0.107754320 C5 C 0.638605330 0.390916710 0.072847520 C6 C 0.629727350 0.478938560 0.132591510 C7 C 0.841373640 0.430993690 0.170495560 C8 C 0.946734090 0.467955890 0.141296890 C9 C 0.841985640 0.390874170 0.072388760 C10 C 0.635107890 0.454916030 0.151576410 C11 C 0.635428440 0.374532860 0.004121790 C12 C 0.942260000 0.399235860 0.107304800 C13 C 0.638373120 0.412405780 0.232978280 C14 C 0.533940520 0.442688820 0.161235590 C15 C 0.927933870 0.416955190 0.181603010 C16 C 0.842667450 0.407334930 0.141399700 C17 C 0.638467480 0.404791270 0.320572800 C18 C 0.638426600 0.407281110 0.141461280 C19 C 0.536224140 0.408633110 0.276053960 C20 C 0.637134520 0.430926590 0.170538710 C21 C 0.951232150 0.400771800 0.367793510 C22 C 0.939871190 0.442937220 0.161062760 C23 C 0.942162200 0.408708980 0.276453090 C24 C 0.842614760 0.412462390 0.232968680 C25 C 0.841845920 0.404803000 0.321073150 C26 C 0.635202100 0.397167760 0.408294580 C27 C 0.825016420 0.479837740 0.131895230 C28 C 0.830795080 0.374014000 0.001678180 C29 C 0.830565070 0.396957000 0.411332610 N1 N 0.535718170 0.466923860 0.142078570 N2 N 0.540319150 0.382679750 0.038433170 N3 N 0.540135760 0.400943860 0.364542390 H1 H 0.394443800 0.416801240 0.181701470 H2 H 0.390207010 0.466752440 0.142205440 H3 H 0.379355250 0.399166150 0.107793870 H4 H 0.394796040 0.382726880 0.038826960 H5 H 1.098778350 0.398972490 0.105976440 H6 H 0.376979410 0.442638970 0.161267070 H7 H 1.085275540 0.417001050 0.181572170 H8 H 0.379262760 0.408590120 0.276069990 H9 H 1.096347940 0.443436360 0.160680570 H10 H 1.098679060 0.408611300 0.278078740 H11 H 0.394613110 0.400943080 0.364098510 H12 H 0.901542710 0.393921270 0.446505040 H13 H 0.901806730 0.367464030 -0.025903590 H14 H 0.895142550 0.489494000 0.124266030 H15 H 0.543439100 0.368546110 -0.020869680 H16 H 0.536935710 0.487652720 0.125696560 H17 H 0.543181680 0.394368410 0.440230500 O1 O 1.124021880 0.468344990 0.140986900 O2 O 1.128549280 0.400719440 0.369001170 O3 O 1.128738390 0.381995960 0.034746530 #END data_TH1_01045 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,1/2+y,1/2-z 4 1/2-x,-y,1/2+z _cell_length_a 17.9782 _cell_length_b 13.5343 _cell_length_c 10.3518 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.161438310 0.351733820 0.556521460 C2 C 0.165995320 0.149926600 1.050676130 C3 C -0.020147850 0.197459310 0.373439830 C4 C 0.161649630 0.360950720 0.806421480 C5 C 0.162798620 0.309226310 0.924639640 C6 C -0.137397720 0.299249320 0.257964050 C7 C 0.096340020 0.200939970 0.489602770 C8 C -0.080883280 0.139489440 0.312084800 C9 C 0.164763690 0.205275450 0.926604310 C10 C -0.021397150 0.301440110 0.373624860 C11 C 0.163057610 0.311952700 1.156930950 C12 C 0.165562180 0.153458900 0.808755270 C13 C 0.229921220 0.309841370 0.488461470 C14 C 0.036500400 0.355660590 0.432075830 C15 C 0.165058480 0.159587440 0.557511990 C16 C 0.164439870 0.203818080 0.693282580 C17 C 0.345359620 0.313623500 0.371862210 C18 C 0.162473820 0.308215410 0.692667430 C19 C 0.285680950 0.363937620 0.430880110 C20 C 0.094410260 0.305338360 0.489106000 C21 C 0.410679480 0.155821340 0.309751420 C22 C 0.039784410 0.148142450 0.432502330 C23 C 0.290217910 0.156463290 0.431318780 C24 C 0.231926040 0.205444530 0.488961310 C25 C 0.348029190 0.209690270 0.371683160 C26 C 0.460920350 0.319127960 0.255066680 C27 C -0.139577870 0.199254210 0.254410280 C28 C 0.164955920 0.212129990 1.165591660 C29 C 0.466853840 0.219402680 0.251488650 N1 N -0.080451190 0.349767460 0.315429270 N2 N 0.161998990 0.360017740 1.040768710 N3 N 0.402327230 0.365807350 0.313087870 H1 H 0.159917270 0.432280680 0.556106640 H2 H -0.081231000 0.424172000 0.315673220 H3 H 0.160132160 0.441181090 0.805964790 H4 H 0.160588360 0.434395610 1.039134730 H5 H 0.167071040 0.073475210 0.813552200 H6 H 0.035008710 0.435892070 0.431686390 H7 H 0.166571160 0.079162190 0.557926900 H8 H 0.284146470 0.444167580 0.430476440 H9 H 0.039106560 0.068066200 0.430718820 H10 H 0.293902750 0.076531940 0.429522500 H11 H 0.400303280 0.440170540 0.313329290 H12 H 0.513897610 0.184660640 0.204823840 H13 H 0.165750990 0.176274430 1.258954260 H14 H -0.185409940 0.161427390 0.208211270 H15 H 0.162271250 0.359373960 1.241210780 H16 H -0.180482870 0.344881870 0.215650620 H17 H 0.502090570 0.367559590 0.212324140 O1 O -0.080815600 0.048799050 0.310944230 O2 O 0.414005380 0.065239230 0.308540220 O3 O 0.167687320 0.059305000 1.054416880 #END data_TH1_01046 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 14.9522 _cell_length_b 11.309 _cell_length_c 27.289 _cell_angle_alpha 90.0 _cell_angle_beta 134.0228 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.879509670 0.797427140 0.575344360 C2 C 0.518048920 0.964656010 0.296002930 C3 C 0.958932110 0.453503410 0.544795610 C4 C 0.805330900 0.960999340 0.487450000 C5 C 0.715499840 0.998555920 0.418968890 C6 C 1.202425170 0.378600740 0.621158480 C7 C 0.816850070 0.604367330 0.518831540 C8 C 0.979428880 0.333795920 0.531551230 C9 C 0.613371160 0.925990970 0.368384160 C10 C 1.059720060 0.527902370 0.594694170 C11 C 0.640889780 1.146424580 0.334459950 C12 C 0.602011460 0.815153110 0.387065590 C13 C 0.799039200 0.768845490 0.589293640 C14 C 1.039195420 0.641241550 0.606831680 C15 C 0.691617850 0.661630850 0.482816360 C16 C 0.689599030 0.778350300 0.453877250 C17 C 0.735352160 0.773219780 0.649368560 C18 C 0.791709470 0.852083660 0.504178280 C19 C 0.818813400 0.807914970 0.643977420 C20 C 0.918888980 0.678199230 0.569094100 C21 C 0.544672560 0.662614050 0.604821600 C22 C 0.837059800 0.493772500 0.507057050 C23 C 0.615565710 0.661296990 0.544383880 C24 C 0.696931870 0.695065260 0.539040550 C25 C 0.633304190 0.699779130 0.599677170 C26 C 0.673269350 0.778794020 0.710362450 C27 C 1.109723180 0.302744720 0.573976370 C28 C 0.540561420 1.080998530 0.283381790 C29 C 0.573386850 0.708374560 0.664384590 N1 N 1.179550140 0.488031570 0.631750530 N2 N 0.726447680 1.107573690 0.400428790 N3 N 0.752579330 0.810942330 0.703729840 H1 H 0.958276090 0.854350310 0.614131040 H2 H 1.251528290 0.541412450 0.667429720 H3 H 0.883804430 1.017669990 0.526100040 H4 H 0.799601640 1.159348450 0.436706410 H5 H 0.522343900 0.761377940 0.346929160 H6 H 1.117624100 0.697971910 0.645460810 H7 H 0.612975680 0.604790130 0.444087180 H8 H 0.897284600 0.864607570 0.682605430 H9 H 0.761491500 0.434385340 0.469021100 H10 H 0.536136210 0.604833090 0.506995250 H11 H 0.825660640 0.863485690 0.739226710 H12 H 0.512360030 0.684488810 0.671058700 H13 H 0.474508890 1.114192310 0.231691760 H14 H 1.130831890 0.216748430 0.566798060 H15 H 0.659149480 1.233035940 0.326068620 H16 H 1.299750310 0.357094120 0.653141860 H17 H 0.696085310 0.813629380 0.754915260 O1 O 0.892785760 0.267629900 0.488258250 O2 O 0.455166040 0.598592950 0.562034670 O3 O 0.428363080 0.902654460 0.251152180 #END data_TH1_01047 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,-y,1/2-z 3 -x,1/2+y,1/2-z 4 1/2-x,1/2-y,+z 5 -x,-y,-z 6 1/2-x,+y,1/2+z 7 +x,1/2-y,1/2+z 8 1/2+x,1/2+y,-z _cell_length_a 13.3 _cell_length_b 35.5521 _cell_length_c 13.6004 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.696252970 0.111965590 0.839281960 C2 C 1.062227840 0.082624600 0.620508140 C3 C 0.484188100 0.050090700 0.661977230 C4 C 0.881751070 0.089810830 0.837748340 C5 C 0.969288900 0.083015190 0.782031040 C6 C 0.351605340 -0.001537250 0.745546630 C7 C 0.618177990 0.095317670 0.681819490 C8 C 0.413096640 0.029767390 0.596411770 C9 C 0.970357160 0.089684090 0.680025770 C10 C 0.485008020 0.043574340 0.764051700 C11 C 1.141674770 0.062783040 0.774869670 C12 C 0.882701970 0.103255740 0.634205820 C13 C 0.673412690 0.152907140 0.813519990 C14 C 0.552738150 0.063010380 0.825531170 C15 C 0.696264240 0.124516530 0.650842100 C16 C 0.797195200 0.109902890 0.688467760 C17 C 0.634377880 0.217858470 0.843377930 C18 C 0.797132360 0.103090800 0.790854700 C19 C 0.654223840 0.181421740 0.879426090 C20 C 0.618217830 0.088512530 0.784209050 C21 C 0.613318130 0.263357090 0.702733680 C22 C 0.552016460 0.076323040 0.621928710 C23 C 0.654025960 0.195328100 0.676096000 C24 C 0.673405950 0.159747710 0.711145580 C25 C 0.634145910 0.225048620 0.741610490 C26 C 0.595267540 0.282787360 0.874961340 C27 C 0.346925620 0.003411010 0.646908340 C28 C 1.147728340 0.068603390 0.676628900 C29 C 0.593903240 0.291589960 0.778077630 N1 N 0.418171590 0.017741430 0.803250740 N2 N 1.055656470 0.069650780 0.826915360 N3 N 0.614778210 0.247161170 0.907674630 H1 H 0.696247120 0.106702610 0.918274390 H2 H 0.418887840 0.013123280 0.876307380 H3 H 0.881712010 0.084571180 0.916431800 H4 H 1.054720980 0.064896760 0.899910020 H5 H 0.885958700 0.108099860 0.555578680 H6 H 0.552759530 0.057777090 0.904217610 H7 H 0.696268120 0.129768620 0.571967770 H8 H 0.654217110 0.176169370 0.958103770 H9 H 0.549495070 0.080702330 0.543089650 H10 H 0.653287460 0.201779840 0.598200170 H11 H 0.614981460 0.241952540 0.980462520 H12 H 0.578210320 0.320045420 0.754508290 H13 H 1.216872500 0.062899400 0.637519200 H14 H 0.293421350 -0.012270170 0.603250450 H15 H 1.204392240 0.052386040 0.817796580 H16 H 0.303069330 -0.020986370 0.784346540 H17 H 0.581028490 0.303378790 0.931986140 O1 O 0.411235970 0.035048880 0.507238320 O2 O 0.612743700 0.270191690 0.614267340 O3 O 1.064654260 0.088251950 0.531492430 #END data_TH1_01048 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,+y,1/2-z 4 1/2-x,1/2-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,-y,1/2+z 8 1/2+x,1/2+y,1/2-z _cell_length_a 22.2953 _cell_length_b 10.3288 _cell_length_c 28.9354 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.868620590 0.547096250 0.694679870 C2 C 0.917517570 1.098555080 0.692972850 C3 C 0.743194120 0.523768080 0.581467910 C4 C 0.945896170 0.734288110 0.693538950 C5 C 0.955966890 0.869054070 0.693135440 C6 C 0.758099990 0.345045070 0.510203010 C7 C 0.778196250 0.616336380 0.653223150 C8 C 0.698200340 0.521115690 0.543543850 C9 C 0.907450330 0.956239730 0.693390120 C10 C 0.792348830 0.438263330 0.581646430 C11 C 1.025039240 1.047866790 0.692060090 C12 C 0.848591040 0.907077720 0.694049830 C13 C 0.828662790 0.531415360 0.737201170 C14 C 0.834738020 0.441619520 0.617789130 C15 C 0.778170240 0.706194360 0.695157460 C16 C 0.838676760 0.775576540 0.694442450 C17 C 0.795888440 0.442278160 0.809571130 C18 C 0.887797950 0.689075110 0.694183930 C19 C 0.837143170 0.444349150 0.772644890 C20 C 0.827352300 0.529927860 0.652986540 C21 C 0.702954150 0.526517330 0.849030370 C22 C 0.736866800 0.612917830 0.617919710 C23 C 0.739290380 0.615673570 0.773554050 C24 C 0.779508010 0.617828130 0.737484400 C25 C 0.746751360 0.527808130 0.810275210 C26 C 0.763869460 0.351575320 0.882033970 C27 C 0.709859970 0.424499090 0.507949270 C28 C 0.980426100 1.136870230 0.692274890 C29 C 0.715712180 0.431129400 0.884822490 N1 N 0.798457860 0.350640730 0.545726330 N2 N 1.013840260 0.917719390 0.692474950 N3 N 0.803112140 0.355907230 0.845754010 H1 H 0.906537090 0.480403240 0.694477510 H2 H 0.833663050 0.289548650 0.545924350 H3 H 0.983651000 0.667823160 0.693336130 H4 H 1.048487770 0.855159080 0.692291110 H5 H 0.812219270 0.976722000 0.694226000 H6 H 0.872512890 0.375207120 0.617601960 H7 H 0.740311220 0.772786980 0.695355740 H8 H 0.874913360 0.377925150 0.772431210 H9 H 0.698541170 0.677417640 0.616772530 H10 H 0.701009240 0.680227550 0.775118070 H11 H 0.838302840 0.294794890 0.845178890 H12 H 0.685473210 0.425336310 0.913976850 H13 H 0.990737760 1.239185910 0.691932320 H14 H 0.678730550 0.417704040 0.479384910 H15 H 1.072027190 1.074483880 0.691549810 H16 H 0.767497360 0.272690580 0.484090640 H17 H 0.774073030 0.280124170 0.908283100 O1 O 0.655047360 0.594885430 0.542758710 O2 O 0.659816610 0.600279870 0.850270400 O3 O 0.875814000 1.176140960 0.693170760 #END data_TH1_01049 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,-y,1/2-z 3 -x,1/2+y,1/2-z 4 1/2-x,1/2-y,+z 5 -x,-y,-z 6 1/2-x,+y,1/2+z 7 +x,1/2-y,1/2+z 8 1/2+x,1/2+y,-z _cell_length_a 13.0901 _cell_length_b 36.1555 _cell_length_c 13.6334 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.803833340 0.873074700 0.055998610 C2 C 0.886648410 0.758589460 0.343140830 C3 C 1.013986940 0.956963720 0.155550860 C4 C 0.848409830 0.804789070 0.094232340 C5 C 0.868146490 0.777722740 0.166238240 C6 C 1.149986610 0.991174590 0.027011330 C7 C 0.879031540 0.912606070 0.183107420 C8 C 1.084261870 0.985662160 0.194940030 C9 C 0.865967920 0.786897350 0.266546850 C10 C 1.015594080 0.947128550 0.055673790 C11 C 0.909503780 0.714799230 0.207389810 C12 C 0.843789300 0.823531300 0.294154230 C13 C 0.700053440 0.887955420 0.088697630 C14 C 0.948597060 0.919880390 0.019117130 C15 C 0.799348360 0.890746790 0.240914210 C16 C 0.824511150 0.849984680 0.223978030 C17 C 0.524710720 0.906445550 0.072046170 C18 C 0.826932940 0.840403700 0.123494910 C19 C 0.615083200 0.892239250 0.030241670 C20 C 0.881426060 0.902989110 0.082648400 C21 C 0.426337890 0.931126800 0.216886890 C22 C 0.944474810 0.939207960 0.218656410 C23 C 0.609287210 0.911422720 0.229838210 C24 C 0.697559090 0.897563220 0.189161560 C25 C 0.521204900 0.916119670 0.171988680 C26 C 0.349167520 0.924810920 0.053713880 C27 C 1.152358000 1.001911790 0.122162380 C28 C 0.908612840 0.721781710 0.304991590 C29 C 0.340681860 0.934644100 0.149229600 N1 N 1.084088110 0.964649190 -0.006250600 N2 N 0.890018780 0.741650510 0.139290880 N3 N 0.437912450 0.911101800 0.015294850 H1 H 0.805718140 0.865666890 -0.021517330 H2 H 1.085105480 0.957569020 -0.077688830 H3 H 0.850282630 0.797422370 0.017012610 H4 H 0.891542770 0.735148030 0.067475730 H5 H 0.842707060 0.829705090 0.371953920 H6 H 0.950447450 0.912492640 -0.058089030 H7 H 0.797474660 0.898143880 0.318312780 H8 H 0.616988270 0.884860140 -0.046969010 H9 H 0.945136030 0.947403410 0.295136300 H10 H 0.604110670 0.919132020 0.306514420 H11 H 0.440593520 0.904161920 -0.056200510 H12 H 0.269412570 0.945411540 0.177434020 H13 H 0.924345460 0.699941890 0.357055770 H14 H 1.205401290 1.022976320 0.146223900 H15 H 0.925643150 0.687634960 0.177680290 H16 H 1.199975490 1.002928440 -0.028098490 H17 H 0.286380960 0.927225130 0.002360560 O1 O 1.084051220 0.994615710 0.281787660 O2 O 0.421756410 0.939733730 0.303869590 O3 O 0.885141500 0.766043120 0.430967530 #END data_TH1_01050 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 17.5121 _cell_length_b 21.2791 _cell_length_c 14.706 _cell_angle_alpha 90.0 _cell_angle_beta 150.1434 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.337988670 0.842942290 0.638032600 C2 C 0.901182160 0.850597560 1.010090010 C3 C 0.508042010 0.906914690 1.073109440 C4 C 0.483350660 0.879115180 0.643760700 C5 C 0.622406140 0.879950740 0.738424170 C6 C 0.365274120 1.004315990 1.020019160 C7 C 0.518706490 0.839283670 0.952367470 C8 C 0.572886990 0.926533220 1.229190850 C9 C 0.753911600 0.850033450 0.909002190 C10 C 0.377494020 0.936612860 0.901897450 C11 C 0.764869280 0.911913420 0.753375440 C12 C 0.744849690 0.819191050 0.984119580 C13 C 0.314015070 0.772596460 0.628374450 C14 C 0.316969590 0.917618030 0.754833030 C15 C 0.579413590 0.787293930 0.953123310 C16 C 0.609230680 0.818329520 0.891926730 C17 C 0.178490790 0.674348890 0.488463340 C18 C 0.478010420 0.848553470 0.720723600 C19 C 0.181765380 0.739431680 0.473940210 C20 C 0.387541270 0.869497650 0.781133770 C21 C 0.306178740 0.575026400 0.675064850 C22 C 0.577615560 0.857883660 1.095747020 C23 C 0.441740190 0.678804420 0.813439700 C24 C 0.445142920 0.742329010 0.799525400 C25 C 0.308275690 0.643636910 0.658074740 C26 C 0.040607620 0.576462790 0.345546060 C27 C 0.490378600 0.977746910 1.188005490 C28 C 0.895405350 0.884091590 0.917743330 C29 C 0.161318500 0.544093790 0.504386860 N1 N 0.309277800 0.984851760 0.880034570 N2 N 0.631681640 0.910277860 0.664863030 N3 N 0.047304630 0.639619680 0.335806970 H1 H 0.236786470 0.866272410 0.505951850 H2 H 0.215876160 1.006035090 0.757409220 H3 H 0.382519960 0.902349480 0.512197780 H4 H 0.537446990 0.931656480 0.542798300 H5 H 0.848101790 0.796617850 1.115651430 H6 H 0.216166900 0.940843070 0.623246340 H7 H 0.680466480 0.764003520 1.085011240 H8 H 0.080977000 0.762685340 0.342400710 H9 H 0.677935830 0.835977840 1.229216470 H10 H 0.539698430 0.653779960 0.941991950 H11 H -0.045427270 0.661691530 0.214583380 H12 H 0.152436240 0.494132040 0.507658250 H13 H 0.998975040 0.886214430 0.984336480 H14 H 0.531902610 0.994202490 1.295973910 H15 H 0.758370690 0.936993830 0.682684800 H16 H 0.302498240 1.042400300 0.986864820 H17 H -0.067900880 0.554293730 0.217410730 O1 O 0.686641820 0.901238110 1.379531180 O2 O 0.418131050 0.547393930 0.821727540 O3 O 1.017110550 0.824805820 1.158990430 #END data_TH1_01051 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 19.8852 _cell_length_b 13.5235 _cell_length_c 86.193 _cell_angle_alpha 90.0 _cell_angle_beta 166.17 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.099999910 0.694272480 0.569034990 C2 C 0.848103320 1.032591130 0.739359820 C3 C 0.658663520 0.467245940 0.711122560 C4 C 0.193272090 0.874240780 0.598824210 C5 C 0.381077640 0.954900240 0.641319150 C6 C 0.499609580 0.340400320 0.699426620 C7 C 0.546717130 0.603533220 0.669017180 C8 C 0.861943340 0.390664090 0.761913620 C9 C 0.648282430 0.948019980 0.694225090 C10 C 0.391423360 0.475993250 0.658152550 C11 C 0.482804850 1.121700050 0.671990030 C12 C 0.725895320 0.859365270 0.704212100 C13 C 0.083805610 0.672816950 0.548029190 C14 C 0.200316930 0.548878250 0.610266050 C15 C 0.592686090 0.679656950 0.666467910 C16 C 0.542875640 0.780564540 0.662788610 C17 C -0.136853880 0.641876390 0.474009680 C18 C 0.275151130 0.788450720 0.609840080 C19 C -0.158600990 0.661583230 0.485156910 C20 C 0.278996450 0.611520740 0.616066940 C21 C 0.153902320 0.613017720 0.515110310 C22 C 0.732962080 0.532349170 0.715707510 C23 C 0.372242310 0.645634110 0.589970670 C24 C 0.351422250 0.664865740 0.600942710 C25 C 0.128345490 0.633780680 0.526268150 C26 C -0.362226980 0.611002640 0.399015870 C27 C 0.759592720 0.328038240 0.751535930 C28 C 0.742565460 1.119951910 0.723728530 C29 C -0.113924610 0.602320930 0.447053320 N1 N 0.318904600 0.411821490 0.653772550 N2 N 0.305310410 1.042231550 0.631622680 N3 N -0.376506520 0.630165970 0.411372850 H1 H -0.106526900 0.700397960 0.528193320 H2 H 0.127576200 0.418212320 0.615829500 H3 H -0.012460420 0.880309950 0.558138150 H4 H 0.114021740 1.046988820 0.593738550 H5 H 0.933040320 0.856423870 0.745376850 H6 H -0.005421770 0.555007350 0.569576240 H7 H 0.798909660 0.673538470 0.707250960 H8 H -0.364284540 0.667682650 0.444486640 H9 H 0.940211950 0.523694410 0.757066760 H10 H 0.573212070 0.638958460 0.629140640 H11 H -0.566046820 0.635987990 0.374053290 H12 H -0.109576750 0.587119020 0.435710360 H13 H 0.878116890 1.184042600 0.754769050 H14 H 0.897727010 0.270842790 0.786826940 H15 H 0.400775980 1.185919130 0.659609250 H16 H 0.419931080 0.294601380 0.690903810 H17 H -0.563278950 0.603294900 0.348186280 O1 O 1.095947760 0.381870460 0.808472380 O2 O 0.383187670 0.605658400 0.560025520 O3 O 1.082026600 1.028036680 0.785773160 #END data_TH1_01052 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,+z 3 1/4-x,1/4+y,1/4+z 4 1/4+x,1/4-y,1/4+z 5 +x,1/2+y,1/2+z 6 -x,1/2-y,1/2+z 7 1/4-x,3/4+y,3/4+z 8 1/4+x,3/4-y,3/4+z 9 1/2+x,+y,1/2+z 10 1/2-x,-y,1/2+z 11 3/4-x,1/4+y,3/4+z 12 3/4+x,1/4-y,3/4+z 13 1/2+x,1/2+y,+z 14 1/2-x,1/2-y,+z 15 3/4-x,3/4+y,1/4+z 16 3/4+x,3/4-y,1/4+z _cell_length_a 25.5787 _cell_length_b 47.6659 _cell_length_c 10.3196 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.546108270 0.702158850 0.489203790 C2 C 0.567053890 0.680727350 -0.061558110 C3 C 0.382466990 0.723757840 0.505655210 C4 C 0.576384180 0.669369540 0.303684640 C5 C 0.580781840 0.664921080 0.169044390 C6 C 0.315115410 0.698280820 0.682424890 C7 C 0.469281330 0.728591030 0.416319370 C8 C 0.326518310 0.732232920 0.505928680 C9 C 0.562622960 0.685185350 0.080637770 C10 C 0.401324110 0.703343270 0.592409820 C11 C 0.607861530 0.635586400 -0.008283790 C12 C 0.539951450 0.710013690 0.128447840 C13 C 0.573357810 0.730461240 0.505397620 C14 C 0.454457990 0.695470770 0.591308400 C15 C 0.512235040 0.739941960 0.327832130 C16 C 0.535624990 0.714390660 0.259824200 C17 C 0.633115130 0.763964760 0.596300190 C18 C 0.554020840 0.693871980 0.347560440 C19 C 0.611940710 0.736657870 0.593949700 C20 C 0.487713570 0.708063660 0.503964200 C21 C 0.637190760 0.813479570 0.511122580 C22 C 0.417409850 0.736249330 0.417537420 C23 C 0.575686930 0.777640860 0.420179750 C24 C 0.554973210 0.751000790 0.417750140 C25 C 0.615157170 0.784612420 0.509551070 C26 C 0.693251710 0.797179360 0.688790900 C27 C 0.294479580 0.717753420 0.601676300 C28 C 0.591200850 0.654206530 -0.098417300 C29 C 0.677745480 0.817991200 0.608117230 N1 N 0.366843100 0.691086420 0.679012310 N2 N 0.603063740 0.640505090 0.121707730 N3 N 0.671958090 0.770887380 0.684151700 H1 H 0.560305630 0.686319700 0.556849780 H2 H 0.380420660 0.676484250 0.741001860 H3 H 0.590519310 0.653597620 0.371098510 H4 H 0.616027740 0.626033360 0.185140120 H5 H 0.526350800 0.725197220 0.057884490 H6 H 0.468617120 0.679694690 0.658670700 H7 H 0.498055380 0.755756070 0.260287840 H8 H 0.626071140 0.720876540 0.661322590 H9 H 0.401674290 0.751893880 0.352030140 H10 H 0.562709510 0.794005490 0.354712400 H11 H 0.684748390 0.756080620 0.746134630 H12 H 0.695349050 0.838579710 0.614190090 H13 H 0.595545710 0.649705090 -0.200574810 H14 H 0.253387740 0.722987900 0.606749370 H15 H 0.625895780 0.615782260 -0.033811470 H16 H 0.291932190 0.687307290 0.754163240 H17 H 0.723315350 0.800135440 0.761441850 O1 O 0.309320100 0.749984910 0.431041090 O2 O 0.622045530 0.831776930 0.436312080 O3 O 0.551440790 0.698137720 -0.140196200 #END data_TH1_01053 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,1/2+z 3 1/2-x,1/2+y,1/2+z 4 1/2+x,1/2-y,+z _cell_length_a 12.5623 _cell_length_b 11.4785 _cell_length_c 17.9145 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.733743870 0.709551040 0.715598790 C2 C 0.872957070 0.898006890 0.431539180 C3 C 1.031806840 0.572635340 0.796856270 C4 C 0.741410910 0.882950030 0.623253600 C5 C 0.776665010 0.925619850 0.553711130 C6 C 1.106326220 0.625486370 0.939454230 C7 C 0.896515110 0.593506230 0.701992750 C8 C 1.135228530 0.522351750 0.821196870 C9 C 0.835364760 0.853973380 0.505017900 C10 C 0.972347330 0.645376290 0.844416420 C11 C 0.787141600 1.082725270 0.465200560 C12 C 0.858506020 0.738882710 0.526676150 C13 C 0.672698000 0.600215620 0.692546950 C14 C 0.874366260 0.692565000 0.820756280 C15 C 0.842120180 0.575357120 0.626616940 C16 C 0.824166810 0.697090290 0.594529330 C17 C 0.526075620 0.466164170 0.688096880 C18 C 0.765278450 0.769948870 0.642904430 C19 C 0.571162370 0.570806210 0.714549270 C20 C 0.837589010 0.666426240 0.750306560 C21 C 0.537092220 0.282175610 0.611672290 C22 C 0.992127510 0.547523480 0.725181390 C23 C 0.687398700 0.425166130 0.618434300 C24 C 0.731533520 0.527260580 0.644199410 C25 C 0.583807360 0.392738040 0.639926600 C26 C 0.378286500 0.333111540 0.684448100 C27 C 1.167374560 0.554995260 0.896518130 C28 C 0.843857880 1.018448620 0.415822280 C29 C 0.429462710 0.258665830 0.638048230 N1 N 1.011601740 0.669936390 0.914919610 N2 N 0.754034440 1.038851190 0.532252890 N3 N 0.424151700 0.434018890 0.709158400 H1 H 0.688317230 0.765806540 0.752900930 H2 H 0.968924200 0.722003500 0.948858160 H3 H 0.696163310 0.938956610 0.660427010 H4 H 0.712027540 1.089964660 0.567183480 H5 H 0.903850710 0.685953890 0.487943540 H6 H 0.829090720 0.748604240 0.857892860 H7 H 0.887485560 0.519190110 0.589373520 H8 H 0.525938190 0.626856630 0.751709600 H9 H 1.039793280 0.491241560 0.689914900 H10 H 0.729756370 0.366757880 0.581305170 H11 H 0.382987580 0.486688250 0.743630500 H12 H 0.391029430 0.179489030 0.619478430 H13 H 0.868906390 1.055661130 0.363211930 H14 H 1.241953890 0.521214680 0.917526720 H15 H 0.764772980 1.172316960 0.454499690 H16 H 1.128891490 0.650683560 0.995533120 H17 H 0.298327940 0.317122100 0.704624960 O1 O 1.188259280 0.458772970 0.780546330 O2 O 0.586155370 0.216968000 0.569654240 O3 O 0.924263320 0.836914390 0.388316550 #END data_TH1_01054 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,1/2+y,1/2-z 4 1/2-x,-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,1/2-y,1/2+z 8 1/2+x,+y,1/2-z _cell_length_a 20.8194 _cell_length_b 11.0489 _cell_length_c 27.9638 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.412175660 0.095606050 0.017625030 C2 C 0.492146730 0.570787430 0.082556690 C3 C 0.251979450 0.196167310 -0.071784390 C4 C 0.502790160 0.253429760 0.029370030 C5 C 0.520367480 0.369666310 0.045553360 C6 C 0.240861360 0.111418540 -0.165309420 C7 C 0.310981300 0.202631020 0.002542560 C8 C 0.195467410 0.234514250 -0.100559070 C9 C 0.474177620 0.448010550 0.065367090 C10 C 0.299032200 0.118803760 -0.091066710 C11 C 0.601956320 0.520726430 0.057550010 C12 C 0.410042150 0.408767400 0.068829280 C13 C 0.379785620 0.042492850 0.061924470 C14 C 0.352418670 0.083006850 -0.063452800 C15 C 0.325881800 0.238684770 0.054102090 C16 C 0.392798640 0.295353680 0.053051040 C17 C 0.358292370 -0.104233210 0.123222710 C18 C 0.439657490 0.217564590 0.033228690 C19 C 0.392681390 -0.068526490 0.082139140 C20 C 0.357886940 0.124898210 -0.017252280 C21 C 0.274904810 -0.064404130 0.186653350 C22 C 0.258906160 0.237470410 -0.024461230 C23 C 0.299378600 0.085185480 0.121863370 C24 C 0.332892880 0.120183020 0.081763490 C25 C 0.311473710 -0.027725220 0.143335500 C26 C 0.337530750 -0.252455180 0.184275440 C27 C 0.193943970 0.185550590 -0.148942090 C28 C 0.559944550 0.600422270 0.076943120 C29 C 0.291929590 -0.183247810 0.205384170 N1 N 0.292086440 0.078307550 -0.137648730 N2 N 0.583443040 0.408546380 0.042182140 N3 N 0.370087010 -0.215301750 0.144428550 H1 H 0.448349260 0.035630420 0.002331990 H2 H 0.325811000 0.022956660 -0.151373080 H3 H 0.538806240 0.193662500 0.014133350 H4 H 0.616412750 0.352342380 0.027990380 H5 H 0.375637330 0.471217740 0.084247230 H6 H 0.388462330 0.023268130 -0.078670880 H7 H 0.289762150 0.298573850 0.069368490 H8 H 0.428713080 -0.128248610 0.066895310 H9 H 0.221860170 0.296917000 -0.010667230 H10 H 0.263040360 0.141984390 0.138206850 H11 H 0.403607600 -0.269901660 0.129976800 H12 H 0.267004200 -0.215188970 0.236884280 H13 H 0.576075090 0.688528980 0.088766450 H14 H 0.154018750 0.210102750 -0.171706730 H15 H 0.652493160 0.541120210 0.053097410 H16 H 0.240550310 0.074166400 -0.201138450 H17 H 0.350825320 -0.340961900 0.197674000 O1 O 0.153938790 0.301936130 -0.084396720 O2 O 0.233883660 0.001000040 0.204716500 O3 O 0.452577690 0.640436120 0.099924970 #END data_TH1_01055 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 -x,-y,-z 4 +x,-y,1/2+z _cell_length_a 13.9554 _cell_length_b 11.6316 _cell_length_c 18.0128 _cell_angle_alpha 90.0 _cell_angle_beta 85.9252 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.344419000 0.275458460 0.637179350 C2 C -0.032694530 0.079209450 0.606260450 C3 C 0.515829180 -0.033459890 0.623928820 C4 C 0.185232370 0.274992880 0.571512740 C5 C 0.094041360 0.224979200 0.565660900 C6 C 0.679809330 -0.050567730 0.526766480 C7 C 0.380589600 0.078253680 0.674434130 C8 C 0.571496570 -0.142550270 0.622307190 C9 C 0.063316100 0.132637920 0.611920020 C10 C 0.544797250 0.059523740 0.577621260 C11 C -0.055558480 0.219315370 0.507214790 C12 C 0.124934890 0.090722250 0.664234370 C13 C 0.341068320 0.306250610 0.719767790 C14 C 0.491470410 0.162575350 0.579630700 C15 C 0.289339500 0.104855230 0.723330960 C16 C 0.213963240 0.139425840 0.670021940 C17 C 0.356975490 0.425622890 0.826965760 C18 C 0.243938460 0.232121920 0.623233520 C19 C 0.363859890 0.411308540 0.749039210 C20 C 0.410469520 0.170981560 0.627641140 C21 C 0.319741620 0.348132360 0.956494400 C22 C 0.432728620 -0.022258670 0.672399740 C23 C 0.304465280 0.227726540 0.842654630 C24 C 0.311147470 0.213596660 0.766611370 C25 C 0.327271890 0.334056900 0.874235590 C26 C 0.373416390 0.546680990 0.933545110 C27 C 0.655907560 -0.143138510 0.569789700 C28 C -0.089449890 0.130407610 0.549969760 C29 C 0.345350060 0.462209070 0.982080760 N1 N 0.626606170 0.048244860 0.529976790 N2 N 0.033255060 0.266027170 0.514218560 N3 N 0.379382250 0.530160540 0.858204370 H1 H 0.367509620 0.346971150 0.601062500 H2 H 0.647202620 0.114886710 0.496892450 H3 H 0.208261650 0.346223810 0.535546890 H4 H 0.055389300 0.332102060 0.481172930 H5 H 0.099170980 0.019549790 0.699013430 H6 H 0.514443020 0.233829830 0.543665600 H7 H 0.266286450 0.033444610 0.759388910 H8 H 0.386863690 0.482520730 0.713048630 H9 H 0.412341110 -0.095394070 0.707330450 H10 H 0.281838250 0.158945700 0.880549370 H11 H 0.400621350 0.595560780 0.824276290 H12 H 0.341360230 0.477954970 1.041396240 H13 H -0.160043440 0.095324610 0.543090230 H14 H 0.699468450 -0.220102160 0.565957270 H15 H -0.096678190 0.258472630 0.465127910 H16 H 0.742238700 -0.049404270 0.487440820 H17 H 0.392712980 0.631949800 0.951507510 O1 O 0.547400070 -0.224602940 0.662229650 O2 O 0.294012090 0.269334100 0.998645590 O3 O -0.060780350 -0.001384820 0.646071880 #END data_TH1_01056 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 24.2903 _cell_length_b 10.7655 _cell_length_c 22.4596 _cell_angle_alpha 90.0 _cell_angle_beta 84.259 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.136960300 1.111578610 0.603346580 C2 C 0.071360130 0.920089360 0.841242520 C3 C 0.215316310 1.453292250 0.649213900 C4 C 0.135571620 0.930106970 0.679185530 C5 C 0.118897560 0.886920110 0.737476400 C6 C 0.320944810 1.516853410 0.598342520 C7 C 0.138958650 1.308545560 0.657954150 C8 C 0.239784220 1.572576340 0.667090210 C9 C 0.089167260 0.964608950 0.779641760 C10 C 0.244558090 1.373706110 0.607556230 C11 C 0.115968890 0.722702950 0.810316670 C12 C 0.076258580 1.086290640 0.762846420 C13 C 0.082112610 1.155415610 0.582796880 C14 C 0.220949420 1.260823380 0.590923770 C15 C 0.082053480 1.257029340 0.680447920 C16 C 0.092500560 1.128600910 0.705975530 C17 C 0.010031450 1.173296010 0.517505970 C18 C 0.122333220 1.049627560 0.664059960 C19 C 0.061608000 1.124660620 0.529742960 C20 C 0.168766290 1.229469840 0.616067500 C21 C -0.074550720 1.303945160 0.546404400 C22 C 0.162065650 1.418686810 0.674132600 C23 C 0.001923350 1.281825010 0.612649070 C24 C 0.052256670 1.234448650 0.624666570 C25 C -0.020118640 1.252096820 0.558818840 C26 C -0.061655100 1.189922190 0.451428560 C27 C 0.295068190 1.597515560 0.638107680 C28 C 0.087309670 0.792576980 0.852962960 C29 C -0.092720220 1.266140220 0.489206150 N1 N 0.296955430 1.408009050 0.583110930 N2 N 0.131552620 0.767228160 0.754138180 N3 N -0.011761570 1.144213160 0.464566030 H1 H 0.159979230 1.050607890 0.571026990 H2 H 0.317803980 1.350922750 0.553311570 H3 H 0.158502320 0.869407410 0.646979630 H4 H 0.152831380 0.711802610 0.723896790 H5 H 0.053335430 1.143778150 0.796337330 H6 H 0.243862680 1.200062550 0.558732890 H7 H 0.059073240 1.317910700 0.712720360 H8 H 0.084548810 1.063933320 0.497558040 H9 H 0.140634850 1.481980530 0.706068800 H10 H -0.022297360 1.342729090 0.643516690 H11 H 0.009882700 1.087812650 0.435069440 H12 H -0.132029720 1.300787240 0.477527280 H13 H 0.075579810 0.754681710 0.897006700 H14 H 0.315149010 1.682899610 0.649238730 H15 H 0.128174480 0.627809640 0.818190570 H16 H 0.362007820 1.533786810 0.576363300 H17 H -0.074469710 1.160831910 0.408754240 O1 O 0.214957620 1.643208600 0.703347050 O2 O -0.101459990 1.372835300 0.581843720 O3 O 0.045425110 0.986413310 0.878652090 #END data_TH1_01057 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 10.6283 _cell_length_b 16.6239 _cell_length_c 14.9278 _cell_angle_alpha 90.0 _cell_angle_beta 103.2916 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.496706100 0.838650730 0.292353750 C2 C 0.143014340 0.667573970 0.000844490 C3 C 0.283717200 1.059375970 0.293673000 C4 C 0.365974290 0.709652490 0.235479810 C5 C 0.279861110 0.670042970 0.162940090 C6 C 0.236869570 1.122192530 0.456069870 C7 C 0.377350880 0.955561540 0.216233850 C8 C 0.209628470 1.135739410 0.289013800 C9 C 0.233843790 0.708741030 0.077843740 C10 C 0.329536730 1.019316520 0.377931470 C11 C 0.155751400 0.552382320 0.105341120 C12 C 0.274967290 0.787696070 0.066034850 C13 C 0.605432210 0.863092480 0.246464310 C14 C 0.399707550 0.946944600 0.381544100 C15 C 0.413059170 0.911510730 0.135742490 C16 C 0.359005560 0.826449510 0.136757810 C17 C 0.823764740 0.876297220 0.229526330 C18 C 0.404495580 0.786901340 0.221867520 C19 C 0.735492900 0.849774240 0.280714310 C20 C 0.422825560 0.915939840 0.301298290 C21 C 0.872025930 0.944035580 0.090101520 C22 C 0.308884810 1.026193510 0.212839930 C23 C 0.646349760 0.928524570 0.111500220 C24 C 0.560056360 0.902683570 0.161367850 C25 C 0.779852400 0.915796240 0.144690160 C26 C 1.043154320 0.888884100 0.213973340 C27 C 0.190136460 1.163692680 0.377371460 C28 C 0.107910860 0.586141880 0.021878770 C29 C 1.007347040 0.927212780 0.131988260 N1 N 0.304615020 1.052115800 0.457364680 N2 N 0.239197730 0.592349650 0.174365550 N3 N 0.955202130 0.863862750 0.262019650 H1 H 0.531765650 0.808109280 0.358005850 H2 H 0.337493080 1.023351590 0.517578670 H3 H 0.400916430 0.679253760 0.300886150 H4 H 0.272240950 0.564777030 0.235313490 H5 H 0.237777910 0.815825350 -0.000284200 H6 H 0.434648090 0.916501950 0.446922930 H7 H 0.378044100 0.942008020 0.070191960 H8 H 0.770383550 0.819355540 0.346114070 H9 H 0.272306190 1.058488840 0.149083090 H10 H 0.615645700 0.959114530 0.045975930 H11 H 0.986408210 0.835587970 0.322739270 H12 H 1.079258430 0.946278170 0.095637340 H13 H 0.042038790 0.552960780 -0.031337860 H14 H 0.136881460 1.218965700 0.378597410 H15 H 0.130798360 0.491968200 0.122229000 H16 H 0.223355120 1.142015080 0.522342790 H17 H 1.143192510 0.875862750 0.246159380 O1 O 0.168836350 1.171557500 0.216218610 O2 O 0.835654250 0.978610640 0.016002070 O3 O 0.101772190 0.700300800 -0.073852200 #END data_TH1_01058 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 +x,-y,1/2+z 3 1/2+x,1/2+y,+z 4 1/2+x,1/2-y,1/2+z _cell_length_a 18.6495 _cell_length_b 11.5911 _cell_length_c 12.7335 _cell_angle_alpha 90.0 _cell_angle_beta 109.7843 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.429754730 0.491842150 0.561578720 C2 C 0.433373570 0.036261150 0.751585720 C3 C 0.243691150 0.449353070 0.251345340 C4 C 0.429645950 0.364552660 0.728686450 C5 C 0.430565580 0.252370160 0.771940350 C6 C 0.123918540 0.607026580 0.183264140 C7 C 0.362876670 0.388841260 0.387676560 C8 C 0.181446560 0.429305420 0.143378010 C9 C 0.432384000 0.154983680 0.706865770 C10 C 0.242603120 0.545595180 0.318188440 C11 C 0.430517740 0.128637900 0.923521110 C12 C 0.433267730 0.171026780 0.597765760 C13 C 0.499929190 0.489670090 0.525401970 C14 C 0.301937460 0.563762080 0.420412800 C15 C 0.433107190 0.313265130 0.439584630 C16 C 0.432369160 0.280452040 0.555410130 C17 C 0.618358930 0.555955800 0.511408550 C18 C 0.430548700 0.377518650 0.621643030 C19 C 0.557232100 0.570799760 0.551690530 C20 C 0.361093220 0.485844330 0.454004870 C21 C 0.685070670 0.443178290 0.402370600 C22 C 0.304917900 0.371251740 0.287926490 C23 C 0.561496220 0.378316920 0.419877460 C24 C 0.501789520 0.392666400 0.459114810 C25 C 0.620902080 0.459747210 0.445322210 C26 C 0.736917450 0.623943270 0.498466570 C27 C 0.121505180 0.516325770 0.115088670 C28 C 0.432266240 0.031436930 0.865401590 C29 C 0.742816820 0.533463930 0.434575330 N1 N 0.182273090 0.622304010 0.281971410 N2 N 0.429681130 0.236312150 0.879267410 N3 N 0.676897390 0.635955850 0.536303620 H1 H 0.428345840 0.566700580 0.612716560 H2 H 0.181611310 0.691109850 0.329931580 H3 H 0.428240190 0.439140610 0.779594110 H4 H 0.428375620 0.306117210 0.925679500 H5 H 0.434659190 0.094308380 0.549810280 H6 H 0.300558010 0.638314400 0.471377620 H7 H 0.434507740 0.238519360 0.388521370 H8 H 0.555808840 0.645358590 0.602623440 H9 H 0.304077970 0.298035450 0.234559010 H10 H 0.565126010 0.305219400 0.368813660 H11 H 0.674960960 0.704731160 0.583602850 H12 H 0.791011430 0.526397900 0.405917290 H13 H 0.432886640 -0.052531850 0.902739120 H14 H 0.074545060 0.506625960 0.037513260 H15 H 0.429684300 0.126768420 1.008148830 H16 H 0.079921400 0.672524270 0.163654250 H17 H 0.779243090 0.691834430 0.523229870 O1 O 0.181349930 0.345902060 0.083927990 O2 O 0.688312290 0.359896880 0.344601750 O3 O 0.434934440 -0.049739950 0.696151510 #END data_TH1_01059 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,1/2+z 3 1/2-x,1/2+y,1/2+z 4 1/2+x,1/2-y,+z _cell_length_a 6.924 _cell_length_b 29.9594 _cell_length_c 14.8703 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.071782350 0.406124060 0.248558630 C2 C 0.479195820 0.575258340 0.248577760 C3 C 0.356635980 0.341412100 0.471194250 C4 C 0.060275340 0.492530420 0.248564920 C5 C 0.164477640 0.532965890 0.248576860 C6 C 0.147133620 0.302159670 0.610369580 C7 C 0.360429680 0.381729590 0.330544520 C8 C 0.464352860 0.319676390 0.545804330 C9 C 0.367754800 0.532829000 0.248572140 C10 C 0.153402700 0.342292870 0.470337260 C11 C 0.165197730 0.613237890 0.248640080 C12 C 0.465986260 0.491708620 0.248564360 C13 C 0.156320240 0.382374940 0.166614080 C14 C 0.052751360 0.362991920 0.399236970 C15 C 0.447457580 0.404958610 0.248559540 C16 C 0.364524360 0.452210930 0.248556430 C17 C 0.153414370 0.342280490 0.026786730 C18 C 0.160409860 0.452817540 0.248554740 C19 C 0.052760400 0.362984160 0.097881490 C20 C 0.156318560 0.382377170 0.330499170 C21 C 0.464364280 0.319669880 -0.048684850 C22 C 0.458423260 0.361510130 0.399993080 C23 C 0.458428570 0.361508630 0.097122270 C24 C 0.360433300 0.381728530 0.166568680 C25 C 0.356647270 0.341404120 0.025926050 C26 C 0.147146300 0.302131980 -0.113228080 C27 C 0.342269120 0.300141790 0.615274380 C28 C 0.360578840 0.615446700 0.248634680 C29 C 0.342281880 0.300118910 -0.118135800 N1 N 0.053628390 0.322487730 0.540501150 N2 N 0.068204330 0.573484010 0.248606100 N3 N 0.053638620 0.322464170 -0.043364470 H1 H -0.085699130 0.406612760 0.248562460 H2 H -0.091786980 0.323156660 0.539750190 H3 H -0.096588650 0.493002160 0.248571550 H4 H -0.077248720 0.573503090 0.248614630 H5 H 0.622480390 0.492738240 0.248570700 H6 H -0.104111430 0.363486930 0.399212540 H7 H 0.604700960 0.404470900 0.248563050 H8 H -0.104102530 0.363474190 0.097908790 H9 H 0.614785170 0.360262690 0.402632030 H10 H 0.614790880 0.360263860 0.094485060 H11 H -0.091777000 0.323130200 -0.042610790 H12 H 0.412009890 0.283788260 -0.174290980 H13 H 0.433108430 0.647419720 0.248666210 H14 H 0.411993730 0.283820980 0.671441990 H15 H 0.074683110 0.642726460 0.248669910 H16 H 0.054075590 0.287841970 0.661324470 H17 H 0.054089990 0.287803080 -0.164170530 O1 O 0.641517780 0.318568510 0.547785070 O2 O 0.641527790 0.318542910 -0.050644680 O3 O 0.656458710 0.575839580 0.248602950 #END data_TH1_01060 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 24.0499 _cell_length_b 11.6292 _cell_length_c 27.6804 _cell_angle_alpha 90.0 _cell_angle_beta 135.6597 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.433810350 1.366913010 0.814352370 C2 C 0.517874840 1.166198340 1.051468340 C3 C 0.368791900 1.059842480 0.695941590 C4 C 0.418468790 1.364341300 0.897912940 C5 C 0.440366200 1.313254590 0.955761090 C6 C 0.225120660 1.044169640 0.556801340 C7 C 0.458711840 1.170255890 0.801625460 C8 C 0.350262410 0.951362770 0.658307550 C9 C 0.494335580 1.220754430 0.990405160 C10 C 0.315308260 1.152964840 0.662440400 C11 C 0.429103280 1.305625160 1.035314890 C12 C 0.526255670 1.179767020 0.966510190 C13 C 0.514762990 1.398038410 0.843249460 C14 C 0.333498440 1.255433250 0.698631910 C15 C 0.533674080 1.196038530 0.877470140 C16 C 0.504949520 1.229518510 0.910057290 C17 C 0.613782950 1.518086250 0.867807980 C18 C 0.450695450 1.322362620 0.875737950 C19 C 0.536287220 1.503502130 0.838162820 C20 C 0.404482210 1.263130680 0.767367440 C21 C 0.750304390 1.440734710 0.933570230 C22 C 0.440859610 1.070313460 0.766218810 C23 C 0.644666200 1.319630870 0.906456910 C24 C 0.569054000 1.305237320 0.877550990 C25 C 0.668421690 1.426377630 0.902108790 C26 C 0.712044440 1.639823510 0.891824550 C27 C 0.273893100 0.951503370 0.585917260 C28 C 0.480644150 1.216507420 1.070930350 C29 C 0.767419170 1.555234330 0.925488760 N1 N 0.244431120 1.142405140 0.593277800 N2 N 0.409036950 1.353387510 0.979384970 N3 N 0.637326510 1.623033960 0.863604350 H1 H 0.391945050 1.438539400 0.787891850 H2 H 0.206250270 1.209144990 0.569409500 H3 H 0.376767880 1.435685870 0.871540010 H4 H 0.370427410 1.419578010 0.954515290 H5 H 0.567636250 1.108444500 0.994300010 H6 H 0.291815450 1.326800730 0.672296570 H7 H 0.575471100 1.124514400 0.903887480 H8 H 0.494570090 1.574827570 0.811798590 H9 H 0.480757310 0.997089630 0.790513000 H10 H 0.688114000 1.250749910 0.933196870 H11 H 0.598133510 1.688535600 0.839036460 H12 H 0.826032940 1.571200570 0.947254240 H13 H 0.495325930 1.180583880 1.114973890 H14 H 0.256921380 0.875007480 0.555682930 H15 H 0.400869860 1.344132820 1.049005740 H16 H 0.168171770 1.045870220 0.503114070 H17 H 0.723665380 1.725405030 0.885308170 O1 O 0.396104000 0.869200230 0.686603750 O2 O 0.798799960 1.361818350 0.963671900 O3 O 0.564818200 1.085448430 1.082358810 #END data_TH1_01061 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,+y,1/2-z 4 1/2-x,1/2-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,-y,1/2+z 8 1/2+x,1/2+y,1/2-z _cell_length_a 15.8104 _cell_length_b 19.7932 _cell_length_c 19.3531 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.119077790 0.545280660 0.409943190 C2 C 0.418070460 0.714474580 0.396016330 C3 C 0.119384450 0.464391710 0.202961750 C4 C 0.262967510 0.581638430 0.461985710 C5 C 0.334726060 0.623634920 0.456821480 C6 C 0.105954480 0.325997710 0.178635680 C7 C 0.125657270 0.557135220 0.283913790 C8 C 0.119899030 0.440056320 0.130268880 C9 C 0.342691820 0.669924700 0.401998020 C10 C 0.112288030 0.418899020 0.258557060 C11 C 0.468885520 0.659983080 0.502072090 C12 C 0.277953350 0.673773770 0.352251810 C13 C 0.047134800 0.596772680 0.408175050 C14 C 0.111854570 0.442538880 0.327284100 C15 C 0.132279060 0.630411760 0.308103410 C16 C 0.207873680 0.632823110 0.357207500 C17 C -0.080841120 0.651277550 0.445035300 C18 C 0.200656120 0.586557730 0.412525250 C19 C -0.019359440 0.600421190 0.453980520 C20 C 0.118489250 0.510911940 0.339272180 C21 C -0.138934620 0.751516000 0.380211840 C22 C 0.126065680 0.533971110 0.216868710 C23 C -0.005797730 0.692649300 0.344206780 C24 C 0.054265360 0.643044470 0.352854950 C25 C -0.074485220 0.697672040 0.390164750 C26 C -0.209124570 0.705089620 0.482849250 C27 C 0.112587020 0.367010290 0.122875300 C28 C 0.480451320 0.705531160 0.450704290 C29 C -0.206756070 0.751245280 0.431217220 N1 N 0.105725680 0.350454180 0.244710000 N2 N 0.398546690 0.619949350 0.505690130 N3 N -0.148511330 0.656340100 0.490177000 H1 H 0.113545930 0.509591910 0.452632320 H2 H 0.100652860 0.317993380 0.284568850 H3 H 0.257433450 0.546081370 0.504497750 H4 H 0.392717370 0.586788860 0.544871700 H5 H 0.285986330 0.709917090 0.310684390 H6 H 0.106345920 0.407008850 0.369822040 H7 H 0.137806150 0.666042800 0.265475880 H8 H -0.024853900 0.564861780 0.496493940 H9 H 0.131435400 0.567677660 0.172940150 H10 H -0.002720600 0.729121400 0.302497990 H11 H -0.152933930 0.623089640 0.529401660 H12 H -0.255674940 0.789196230 0.426797050 H13 H 0.536803880 0.736477630 0.449268440 H14 H 0.112586520 0.346117640 0.071236130 H15 H 0.514512560 0.652633920 0.543141700 H16 H 0.100467250 0.271623900 0.174164500 H17 H -0.258993560 0.704096390 0.521213460 O1 O 0.126054180 0.478913970 0.081093340 O2 O -0.134527040 0.792429230 0.332682650 O3 O 0.426200020 0.755141190 0.348593420 #END data_TH1_01062 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,1/2+y,1/2-z 4 1/2-x,-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,1/2-y,1/2+z 8 1/2+x,+y,1/2-z _cell_length_a 13.3406 _cell_length_b 33.3382 _cell_length_c 11.7206 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.550303480 0.887700820 0.758401830 C2 C 0.824811110 1.020908950 0.818807560 C3 C 0.516583500 0.850423080 1.108759000 C4 C 0.595172070 0.962100130 0.720506810 C5 C 0.663748450 0.993750990 0.737084670 C6 C 0.327908770 0.839348800 1.205985440 C7 C 0.617346760 0.868179740 0.945161010 C8 C 0.510576530 0.837534050 1.230027280 C9 C 0.751937450 0.987758930 0.800762050 C10 C 0.429307560 0.856949230 1.043888530 C11 C 0.710355130 1.062545470 0.705512190 C12 C 0.770862790 0.949671690 0.847824520 C13 C 0.617493990 0.855174870 0.707608620 C14 C 0.435891480 0.869162050 0.928956060 C15 C 0.712753200 0.875845910 0.876455990 C16 C 0.704015390 0.918745970 0.831736410 C17 C 0.668495890 0.804295000 0.574703800 C18 C 0.615737360 0.925164110 0.767603680 C19 C 0.598400780 0.833388420 0.610184390 C20 C 0.529117380 0.874627720 0.880966890 C21 C 0.831163740 0.766970520 0.601175370 C22 C 0.610776320 0.856258810 1.057323960 C23 C 0.774104770 0.820310800 0.736945700 C24 C 0.705773820 0.848717080 0.771706880 C25 C 0.756700460 0.797568750 0.637755450 C26 C 0.718107730 0.753443690 0.440569780 C27 C 0.408829450 0.832562360 1.273054430 C28 C 0.796469730 1.058792200 0.765786140 C29 C 0.804322750 0.745496750 0.497257060 N1 N 0.336717220 0.851183300 1.094740120 N2 N 0.645314200 1.031267940 0.690896910 N3 N 0.651565180 0.781866060 0.477132350 H1 H 0.482203040 0.892670950 0.708918400 H2 H 0.274367080 0.855869690 1.048163560 H3 H 0.527328470 0.967038240 0.671226360 H4 H 0.582163100 1.035488510 0.645369910 H5 H 0.839405290 0.946032770 0.896406950 H6 H 0.368078580 0.874116370 0.879633910 H7 H 0.780746840 0.870884370 0.925872260 H8 H 0.530557060 0.838344610 0.560918890 H9 H 0.676527560 0.850984290 1.109553700 H10 H 0.842702970 0.814412370 0.783593310 H11 H 0.588401880 0.786728540 0.432148480 H12 H 0.855456880 0.722818600 0.466163680 H13 H 0.846398840 1.084106750 0.775830080 H14 H 0.399396250 0.823223890 1.360772500 H15 H 0.688055470 1.090441740 0.665505870 H16 H 0.251760420 0.835812680 1.236441500 H17 H 0.696903140 0.737804110 0.363242530 O1 O 0.585796200 0.831699910 1.288016930 O2 O 0.908496790 0.760652360 0.655003770 O3 O 0.902102740 1.016287750 0.874088760 #END data_TH1_01063 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,+y,1/2-z 4 1/2-x,1/2-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,-y,1/2+z 8 1/2+x,1/2+y,1/2-z _cell_length_a 31.1222 _cell_length_b 6.9258 _cell_length_c 29.4297 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.900683450 0.249940010 0.375668750 C2 C 1.063242670 0.659308250 0.375099380 C3 C 0.838144700 0.531676380 0.262902570 C4 C 0.983868760 0.239490420 0.375622910 C5 C 1.022728050 0.344158160 0.375475540 C6 C 0.800449420 0.320343630 0.192838020 C7 C 0.876994910 0.537383370 0.333939270 C8 C 0.817131420 0.638344710 0.225098610 C9 C 1.022468580 0.547379340 0.375252860 C10 C 0.839120480 0.328516860 0.263560130 C11 C 1.100000500 0.345856980 0.375391330 C12 C 0.982822810 0.645082810 0.375174340 C13 C 0.877792650 0.334994140 0.416994820 C14 C 0.859130350 0.228864020 0.299583520 C15 C 0.899325550 0.625500540 0.375252910 C16 C 0.944864530 0.543166150 0.375316050 C17 C 0.839239220 0.333013780 0.487674970 C18 C 0.945576710 0.339113650 0.375542610 C19 C 0.859211640 0.231920430 0.451850800 C20 C 0.877746530 0.333335190 0.334187850 C21 C 0.817300260 0.644367820 0.525478910 C22 C 0.857448870 0.634401700 0.298753090 C23 C 0.857536630 0.637469780 0.451786020 C24 C 0.877042190 0.539045170 0.416792090 C25 C 0.838268150 0.536190360 0.487885290 C26 C 0.800635880 0.327673360 0.558453580 C27 C 0.798382900 0.515352730 0.190144890 C28 C 1.102004050 0.541212840 0.375176240 C29 C 0.798576890 0.522781820 0.560718470 N1 N 0.820097310 0.227818000 0.228231310 N2 N 1.061792810 0.248404750 0.375541420 N3 N 0.820246590 0.233732300 0.523243810 H1 H 0.901252810 0.092506570 0.375840930 H2 H 0.820832810 0.082457290 0.228771390 H3 H 0.984421410 0.082674070 0.375793010 H4 H 1.061902550 0.102990730 0.375698220 H5 H 0.983715640 0.801547590 0.374997120 H6 H 0.859705430 0.072049460 0.299769300 H7 H 0.898757280 0.782695870 0.375077280 H8 H 0.859781880 0.075105150 0.452010440 H9 H 0.856149040 0.790679880 0.297247300 H10 H 0.856240930 0.793801740 0.452946140 H11 H 0.820978860 0.088356070 0.523023640 H12 H 0.782829110 0.592859770 0.589025490 H13 H 1.132736930 0.614112890 0.375059470 H14 H 0.782611500 0.584291530 0.161698060 H15 H 1.128444180 0.255726110 0.375457620 H16 H 0.786710080 0.226620500 0.167204060 H17 H 0.786915790 0.234982220 0.584305760 O1 O 0.815953070 0.815428700 0.223902260 O2 O 0.816104680 0.821490030 0.526273650 O3 O 1.063690850 0.836530580 0.374889930 #END data_TH1_01064 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 12.467 _cell_length_b 11.4029 _cell_length_c 29.5596 _cell_angle_alpha 90.0 _cell_angle_beta 46.9725 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.993091920 0.800403060 0.146273630 C2 C 1.498992750 0.617077760 0.096404570 C3 C 0.827338110 0.480527920 0.135159290 C4 C 1.142674720 0.783627140 0.177441080 C5 C 1.266986660 0.737410910 0.163767610 C6 C 0.533769670 0.415928770 0.228556920 C7 C 1.022118760 0.618431080 0.094608140 C8 C 0.777776820 0.369052890 0.128257710 C9 C 1.367503930 0.666300790 0.111296570 C10 C 0.728917390 0.552356110 0.187538700 C11 C 1.411556550 0.717771580 0.189801220 C12 C 1.342298700 0.641824600 0.072541000 C13 C 1.062482920 0.863302000 0.086000230 C14 C 0.777112300 0.657891150 0.193595650 C15 C 1.177209090 0.669194330 0.049008070 C16 C 1.221027060 0.686851720 0.085815250 C17 C 1.108719990 1.022033230 0.021243930 C18 C 1.120944450 0.758148630 0.138653130 C19 C 1.035158080 0.976996900 0.080612160 C20 C 0.922148820 0.689763190 0.147442150 C21 C 1.286840860 0.998558480 -0.094622230 C22 C 0.974882840 0.515459870 0.088773910 C23 C 1.234235610 0.836170020 -0.024774650 C24 C 1.162533640 0.792065030 0.033132090 C25 C 1.208619240 0.952022960 -0.031777930 C26 C 1.153353800 1.182152750 -0.042733220 C27 C 0.622666670 0.342922280 0.179412340 C28 C 1.512376300 0.648861270 0.140131780 C29 C 1.250662120 1.119535620 -0.095554970 N1 N 0.583785090 0.517747500 0.233111650 N2 N 1.292061710 0.761323960 0.201829690 N3 N 1.083720770 1.136008270 0.014209240 H1 H 0.915907410 0.855400730 0.187048560 H2 H 0.513551720 0.569277830 0.270550620 H3 H 1.065763430 0.838409790 0.218052290 H4 H 1.219991400 0.812219660 0.239351040 H5 H 1.421713830 0.586796290 0.032519990 H6 H 0.700270010 0.712700660 0.234202480 H7 H 1.254271030 0.614272000 0.008297600 H8 H 0.958262470 1.031752900 0.121236810 H9 H 1.047885700 0.458238230 0.049030890 H10 H 1.311761550 0.784534560 -0.066494960 H11 H 1.012193640 1.185946120 0.052211420 H12 H 1.303961110 1.158524060 -0.139919560 H13 H 1.605763140 0.615746690 0.131872360 H14 H 0.579797970 0.262970300 0.177161820 H15 H 1.419662930 0.742323110 0.222779040 H16 H 0.418277580 0.397989210 0.266987010 H17 H 1.125098690 1.272114970 -0.042508670 O1 O 0.861905670 0.305213480 0.082948420 O2 O 1.374309070 0.938896850 -0.141414710 O3 O 1.587880470 0.554868260 0.050888090 #END data_TH1_01065 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 +x,-y,1/2+z 3 1/2+x,1/2+y,+z 4 1/2+x,1/2-y,1/2+z _cell_length_a 22.655 _cell_length_b 11.8516 _cell_length_c 13.786 _cell_angle_alpha 90.0 _cell_angle_beta 133.2883 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.139665400 0.905031410 0.936821560 C2 C 0.180384920 0.684487450 0.610348260 C3 C 0.029094010 0.633923980 0.973787870 C4 C 0.232747360 0.851268430 0.897623760 C5 C 0.240246030 0.796710640 0.815627790 C6 C 0.088755420 0.567595700 1.221399990 C7 C 0.037896200 0.756289410 0.843993620 C8 C -0.012045090 0.539815530 0.979082640 C9 C 0.173209310 0.742291410 0.697612840 C10 C 0.096691330 0.688760500 1.090731760 C11 C 0.322977780 0.743643410 0.772627920 C12 C 0.098387150 0.743007210 0.662381540 C13 C 0.068884110 0.985320710 0.838463890 C14 C 0.135222920 0.777915330 1.084532740 C15 C 0.014834470 0.805049580 0.719210740 C16 C 0.090956700 0.796208890 0.742290620 C17 C -0.003023280 1.161505120 0.755885860 C18 C 0.158752950 0.850550490 0.860537680 C19 C 0.067475480 1.099105010 0.857031990 C20 C 0.105723840 0.810649680 0.962184020 C21 C -0.145680420 1.173427940 0.530287020 C22 C 0.000363580 0.669292260 0.850234920 C23 C -0.067716760 0.992093890 0.621589050 C24 C 0.001036650 0.931055850 0.720203270 C25 C -0.071002030 1.108496500 0.637643180 C26 C -0.073922270 1.338826530 0.675148150 C27 C 0.023557640 0.511364670 1.112819780 C28 C 0.260963420 0.689799340 0.657953590 C29 C -0.141320680 1.293050580 0.559157660 N1 N 0.124828870 0.653765230 1.212176770 N2 N 0.313806220 0.795843040 0.850057630 N3 N -0.006435820 1.276066510 0.771410830 H1 H 0.191995070 0.946938800 1.028046210 H2 H 0.173204470 0.693122660 1.295726650 H3 H 0.284856960 0.893018380 0.988500820 H4 H 0.361693370 0.834828610 0.934547870 H5 H 0.047953730 0.700354930 0.570931820 H6 H 0.187349180 0.819682740 1.175373300 H7 H -0.037414190 0.763197570 0.628129450 H8 H 0.119608270 1.140820640 0.947914340 H9 H -0.051787760 0.625367560 0.762058660 H10 H -0.121051410 0.953790700 0.529428060 H11 H 0.042275070 1.313822250 0.856098310 H12 H -0.193765220 1.344944820 0.484932360 H13 H 0.270144040 0.649281580 0.598865220 H14 H -0.003628540 0.443538860 1.123386070 H15 H 0.383244920 0.748486600 0.809570340 H16 H 0.116035930 0.547662500 1.321528060 H17 H -0.069557610 1.427503210 0.698356720 O1 O -0.071045970 0.490921650 0.878250860 O2 O -0.205586300 1.128746880 0.426491370 O3 O 0.122657820 0.636540340 0.507086260 #END data_TH1_01066 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,1/2+y,1/2-z 4 1/2-x,-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,1/2-y,1/2+z 8 1/2+x,+y,1/2-z _cell_length_a 16.5917 _cell_length_b 15.9344 _cell_length_c 23.6649 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.105890230 0.462584410 0.190030740 C2 C -0.183200190 0.578782880 0.076650540 C3 C 0.128761330 0.217350050 0.114495180 C4 C 0.032670440 0.577594180 0.132193810 C5 C -0.038747040 0.603648260 0.105081100 C6 C 0.273392680 0.163794440 0.066620870 C7 C 0.052516070 0.324992670 0.162521850 C8 C 0.132314510 0.131997630 0.089209880 C9 C -0.107547020 0.551973480 0.105097290 C10 C 0.196643710 0.270323700 0.114440650 C11 C -0.110621360 0.707579340 0.051315270 C12 C -0.104151980 0.473743760 0.132588590 C13 C 0.075718970 0.443157440 0.249600420 C14 C 0.192592780 0.351136340 0.138545210 C15 C -0.020441500 0.365896940 0.190666280 C16 C -0.034499530 0.448210390 0.159070370 C17 C 0.073745630 0.447847850 0.351016520 C18 C 0.034163320 0.500709280 0.158743510 C19 C 0.109092890 0.471749680 0.299278300 C20 C 0.121129120 0.377561310 0.162190840 C21 C -0.032412870 0.369946730 0.406284920 C22 C 0.056582350 0.246136710 0.138978220 C23 C -0.027341770 0.367365670 0.300515320 C24 C 0.007079080 0.390626160 0.249979030 C25 C 0.005383530 0.395567510 0.351984240 C26 C 0.072908590 0.453394900 0.452570080 C27 C 0.210392410 0.109776860 0.065280760 C28 C -0.178838070 0.660948370 0.049764710 C29 C 0.007185000 0.403311300 0.456460260 N1 N 0.267591350 0.241822260 0.090314010 N2 N -0.042262510 0.680591970 0.077980740 N3 N 0.105823310 0.475497160 0.401734410 H1 H 0.158848990 0.503113890 0.189761980 H2 H 0.316089100 0.279830800 0.090322550 H3 H 0.085435750 0.617944100 0.131934660 H4 H 0.007038490 0.717463010 0.078019200 H5 H -0.158128360 0.435430100 0.131835980 H6 H 0.245328320 0.391528570 0.138287050 H7 H -0.073318380 0.325426120 0.190930560 H8 H 0.161847250 0.512114790 0.298995890 H9 H 0.005412700 0.203848680 0.138345770 H10 H -0.079975940 0.327192950 0.302695110 H11 H 0.154740650 0.512899740 0.400942380 H12 H -0.017440330 0.386937580 0.497315160 H13 H -0.231958260 0.684040150 0.028318230 H14 H 0.216883400 0.048456540 0.046221730 H15 H -0.106244580 0.768754970 0.031595260 H16 H 0.331842590 0.148399360 0.049063650 H17 H 0.103132790 0.478772050 0.489367290 O1 O 0.073784670 0.084883820 0.088827080 O2 O -0.092017100 0.324385810 0.408016600 O3 O -0.243812760 0.534618350 0.076180050 #END data_TH1_01067 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 +z,+x,+y 3 +y,+z,+x 4 -x,-y,-z 5 -z,-x,-y 6 -y,-z,-x _cell_length_a 18.0601 _cell_length_b 18.0601 _cell_length_c 18.0601 _cell_angle_alpha 112.6519 _cell_angle_beta 112.6519 _cell_angle_gamma 112.6519 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.755882840 0.330383200 0.084888840 C2 C 0.470051100 0.154534560 0.153711510 C3 C 1.040128650 0.469051530 0.365743060 C4 C 0.587872250 0.172649830 0.019508900 C5 C 0.520222540 0.132709250 0.039078920 C6 C 1.176706820 0.433785540 0.363073140 C7 C 0.880038050 0.439256590 0.272814320 C8 C 1.136707620 0.519399020 0.465507810 C9 C 0.540830400 0.195793250 0.132218290 C10 C 1.017582530 0.404904800 0.271698100 C11 C 0.365315490 -0.010315500 -0.016409460 C12 C 0.630067040 0.299532360 0.205787060 C13 C 0.762076420 0.422761630 0.101296720 C14 C 0.925774170 0.357568770 0.177551010 C15 C 0.795735850 0.448593640 0.257658530 C16 C 0.696182420 0.338645640 0.186820890 C17 C 0.757084770 0.534134710 0.061636170 C18 C 0.674579870 0.274466510 0.092968390 C19 C 0.748786640 0.445368900 0.034831570 C20 C 0.858331110 0.375018150 0.178914210 C21 C 0.787543550 0.692586130 0.183953620 C22 C 0.969684050 0.485396420 0.364628890 C23 C 0.791793990 0.573625630 0.221185690 C24 C 0.783727990 0.487025000 0.195153930 C25 C 0.778613520 0.598773850 0.154864370 C26 C 0.751750950 0.644619560 0.020385470 C27 C 1.203015850 0.496278860 0.456119750 C28 C 0.380602730 0.046142400 0.071483330 C29 C 0.772287210 0.709962640 0.108781310 N1 N 1.087053720 0.388961680 0.273038600 N2 N 0.432357560 0.030643840 -0.033164370 N3 N 0.744162310 0.559084280 -0.003472700 H1 H 0.739178830 0.280828400 0.012466420 H2 H 1.070766020 0.343035100 0.205656340 H3 H 0.571264430 0.123315350 -0.052617760 H4 H 0.417767110 -0.014356120 -0.099752080 H5 H 0.643746130 0.346069850 0.276706050 H6 H 0.909103300 0.308202180 0.105394010 H7 H 0.812418450 0.498070960 0.329974760 H8 H 0.732155750 0.395996080 -0.037297550 H9 H 0.989293490 0.535189140 0.438318430 H10 H 0.808299310 0.624950610 0.292374620 H11 H 0.728763930 0.512724490 -0.070140440 H12 H 0.777819960 0.777013890 0.125463420 H13 H 0.326136560 0.011504760 0.082452650 H14 H 1.274502890 0.530592370 0.525992130 H15 H 0.299326800 -0.090920960 -0.078342920 H16 H 1.224970720 0.415722920 0.354572280 H17 H 0.740186440 0.656259660 -0.036367790 O1 O 1.157743140 0.575565190 0.548310710 O2 O 0.806301290 0.749933820 0.264902800 O3 O 0.486685900 0.208286760 0.234457870 #END data_TH1_01068 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,-z _cell_length_a 22.9441 _cell_length_b 10.5316 _cell_length_c 12.8432 _cell_angle_alpha 90.0 _cell_angle_beta 61.7138 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.264549180 0.603338960 0.564740990 C2 C 0.481968200 0.958235130 0.333520880 C3 C 0.104930810 0.866319570 0.756962030 C4 C 0.364609600 0.684056200 0.372766620 C5 C 0.416926460 0.772023290 0.319773190 C6 C -0.012888610 0.854420130 0.744197700 C7 C 0.214327180 0.783769480 0.698536800 C8 C 0.051996380 0.960013850 0.825607740 C9 C 0.426963240 0.864974600 0.388419760 C10 C 0.096144000 0.773366370 0.686882770 C11 C 0.510429990 0.852286180 0.145252850 C12 C 0.383998630 0.869035120 0.510967440 C13 C 0.277393310 0.545940060 0.661219780 C14 C 0.146672020 0.684980680 0.622169010 C15 C 0.282031030 0.774222230 0.693590790 C16 C 0.332909700 0.783259740 0.562839980 C17 C 0.292431380 0.381032840 0.775432290 C18 C 0.323380870 0.690386710 0.492890530 C19 C 0.280033660 0.418424010 0.682330010 C20 C 0.204865550 0.690900140 0.628508060 C21 C 0.315091150 0.434178720 0.944267000 C22 C 0.164955500 0.869954280 0.761642490 C23 C 0.298994880 0.602061810 0.822091000 C24 C 0.286896550 0.638731200 0.731264710 C25 C 0.301983440 0.472470930 0.845844680 C26 C 0.307320800 0.214366270 0.888669500 C27 C -0.007623780 0.946113750 0.813221900 C28 C 0.522803190 0.943955020 0.206138160 C29 C 0.316933960 0.297385400 0.959641480 N1 N 0.037020480 0.770027470 0.682448480 N2 N 0.459278270 0.768279180 0.199190730 N3 N 0.295393670 0.253571510 0.799024360 H1 H 0.257219160 0.531709260 0.510726550 H2 H 0.030839530 0.703435240 0.632249280 H3 H 0.357289570 0.612694910 0.318996140 H4 H 0.452002420 0.701694820 0.150241960 H5 H 0.393043070 0.941732510 0.561342540 H6 H 0.139392890 0.613615620 0.568354490 H7 H 0.289347010 0.845750350 0.747521580 H8 H 0.272725820 0.347099690 0.628515940 H9 H 0.170176020 0.942653820 0.816404860 H10 H 0.306553610 0.670097360 0.877900630 H11 H 0.288543440 0.188307150 0.748531090 H12 H 0.326262370 0.263397300 1.029844230 H13 H 0.563666520 1.009013920 0.160914070 H14 H -0.047994520 1.011484930 0.860985980 H15 H 0.540223870 0.840204500 0.050617520 H16 H -0.056782640 0.842626800 0.733909160 H17 H 0.308510290 0.112432980 0.898741380 O1 O 0.058714010 1.041796910 0.887192190 O2 O 0.323530440 0.512456650 1.006678960 O3 O 0.491523590 1.040014180 0.391851370 #END data_TH1_01069 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,-z _cell_length_a 17.1975 _cell_length_b 16.7803 _cell_length_c 11.2104 _cell_angle_alpha 90.0 _cell_angle_beta 67.5319 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.281998490 0.787882850 0.113486470 C2 C 0.352440610 0.790440640 0.579771790 C3 C 0.422638380 0.995510800 -0.077303120 C4 C 0.332180650 0.712872300 0.273026760 C5 C 0.348588340 0.715848550 0.386933440 C6 C 0.536296210 0.989653960 -0.333122870 C7 C 0.321588700 0.928650500 0.107977530 C8 C 0.468949420 1.069390470 -0.136944200 C9 C 0.335365730 0.786589510 0.459490740 C10 C 0.435524830 0.923959040 -0.147776760 C11 C 0.394520810 0.650142140 0.539190500 C12 C 0.305484200 0.854513760 0.416794480 C13 C 0.190778630 0.816357790 0.161445750 C14 C 0.391255050 0.854260760 -0.090252340 C15 C 0.257048310 0.919371070 0.245843470 C16 C 0.289439390 0.851719950 0.305642630 C17 C 0.044882920 0.813461960 0.191385270 C18 C 0.302979220 0.780300410 0.233680050 C19 C 0.125846860 0.779187120 0.140181480 C20 C 0.335113300 0.857187590 0.036127120 C21 C -0.054620490 0.921281910 0.317651000 C22 C 0.364849960 0.996619620 0.051672650 C23 C 0.098111050 0.921161970 0.283275750 C24 C 0.177174670 0.887797790 0.233368470 C25 C 0.030486260 0.884582030 0.263180560 C26 C -0.100991490 0.809395660 0.220161370 C27 C 0.526847570 1.060335170 -0.270799050 C28 C 0.383149960 0.716211560 0.613363120 C29 C -0.119079260 0.877628130 0.289997950 N1 N 0.492437140 0.923050470 -0.274683470 N2 N 0.378017630 0.649104990 0.429173910 N3 N -0.021786300 0.777602380 0.171755190 H1 H 0.292461300 0.732764460 0.058000020 H2 H 0.501558360 0.871788340 -0.324929310 H3 H 0.342596300 0.657983110 0.217727270 H4 H 0.387438370 0.598553070 0.377102910 H5 H 0.295962820 0.908043770 0.474795390 H6 H 0.401656600 0.799345130 -0.145483610 H7 H 0.246607930 0.974407730 0.301240860 H8 H 0.136291110 0.724288420 0.084901170 H9 H 0.356352960 1.052631030 0.103299940 H10 H 0.084968820 0.975856750 0.338942940 H11 H -0.011341610 0.726717420 0.120353190 H12 H -0.182385050 0.901285840 0.326983080 H13 H 0.396780960 0.715142820 0.699880560 H14 H 0.562470070 1.111968990 -0.319689260 H15 H 0.417268400 0.594464350 0.562601610 H16 H 0.578996390 0.981783150 -0.432540770 H17 H -0.148038610 0.776146760 0.198643360 O1 O 0.458607830 1.132351300 -0.077097640 O2 O -0.068443370 0.983276120 0.380474220 O3 O 0.341336780 0.851560050 0.644348300 #END data_TH1_01070 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 12.7413 _cell_length_b 19.5356 _cell_length_c 23.3142 _cell_angle_alpha 90.0 _cell_angle_beta 62.5849 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.331584470 0.965409420 0.607805570 C2 C 0.075015120 0.734195430 0.578289630 C3 C 0.598973230 0.858211090 0.637171820 C4 C 0.242001500 0.903742450 0.542133480 C5 C 0.179386190 0.846714740 0.536640770 C6 C 0.838070710 0.889914520 0.565377550 C7 C 0.395935550 0.879128040 0.661357470 C8 C 0.686317980 0.819173370 0.649872240 C9 C 0.141122620 0.794572470 0.583566750 C10 C 0.635461280 0.910104620 0.590036390 C11 C 0.094072540 0.786471870 0.478237830 C12 C 0.166225760 0.800081250 0.636187530 C13 C 0.247906010 0.991765250 0.675313220 C14 C 0.551862910 0.946802920 0.578404070 C15 C 0.261849770 0.869724480 0.695191050 C16 C 0.227331970 0.855701790 0.641626040 C17 C 0.132464550 1.074238860 0.756294560 C18 C 0.265247600 0.907710330 0.594166990 C19 C 0.210117840 1.058317640 0.691362390 C20 C 0.433757540 0.931121240 0.613885690 C21 C 0.012143400 1.039155460 0.872699160 C22 C 0.477653550 0.843365350 0.672646860 C23 C 0.134184080 0.955437060 0.786167710 C24 C 0.209979510 0.939804240 0.722818580 C25 C 0.094024020 1.022977750 0.804070510 C26 C 0.017503170 1.157686420 0.836611140 C27 C 0.808910560 0.839454900 0.609959850 C28 C 0.054808790 0.734604990 0.521634420 C29 C -0.022790010 1.110854130 0.884867770 N1 N 0.754913270 0.924597760 0.555200180 N2 N 0.154577080 0.841145160 0.484902260 N3 N 0.092804670 1.140661850 0.774057470 H1 H 0.360821580 1.005518500 0.571172260 H2 H 0.780823440 0.961750080 0.521497710 H3 H 0.271143130 0.943704450 0.505653740 H4 H 0.182045800 0.878512150 0.451380400 H5 H 0.135574270 0.759086660 0.671482230 H6 H 0.580944390 0.986758690 0.541919260 H7 H 0.232664930 0.829673170 0.731766050 H8 H 0.239263290 1.098258050 0.654861790 H9 H 0.452430780 0.803133580 0.708585140 H10 H 0.102974970 0.917155540 0.824081660 H11 H 0.120424280 1.177259640 0.739793110 H12 H -0.082302600 1.125925320 0.933887390 H13 H 0.007186580 0.692039530 0.515010600 H14 H 0.876767580 0.812956560 0.616871980 H15 H 0.079889570 0.787670840 0.435869820 H16 H 0.928642240 0.905685410 0.535285940 H17 H -0.007470230 1.211170550 0.844720070 O1 O 0.656270390 0.773733980 0.690747320 O2 O -0.022352440 0.995188840 0.915064800 O3 O 0.040937480 0.688191190 0.618688310 #END data_TH1_01071 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,1/2+y,1/2-z 4 1/2-x,-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,1/2-y,1/2+z 8 1/2+x,+y,1/2-z _cell_length_a 13.5106 _cell_length_b 31.3017 _cell_length_c 18.1186 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.768996290 0.765670890 0.999998010 C2 C 0.574671090 0.930874380 1.000026870 C3 C 0.617552500 0.706181520 0.817321720 C4 C 0.782203380 0.848214440 0.999985420 C5 C 0.732262700 0.887767590 0.999987220 C6 C 0.721463670 0.666868910 0.703072660 C7 C 0.619078390 0.744775800 0.932752490 C8 C 0.560519620 0.686301660 0.756104560 C9 C 0.628150010 0.889353130 1.000019040 C10 C 0.721706030 0.705307820 0.817997070 C11 C 0.738688830 0.964547380 0.999930000 C12 C 0.574363530 0.850854260 1.000041710 C13 C 0.723725470 0.743671650 1.067264150 C14 C 0.775031400 0.724255810 0.876334740 C15 C 0.576509040 0.767728410 1.000048970 C16 C 0.622980170 0.812221150 1.000036920 C17 C 0.721875210 0.705301810 1.182024500 C18 C 0.727561440 0.811077810 1.000010230 C19 C 0.775145830 0.724252350 1.123660900 C20 C 0.723661410 0.743671650 0.932761610 C21 C 0.560749400 0.686303190 1.244009210 C22 C 0.567155350 0.726264090 0.875770040 C23 C 0.567272830 0.726266590 1.124339850 C24 C 0.619141590 0.744776940 1.067329490 C25 C 0.617722930 0.706179720 1.182758850 C26 C 0.721742280 0.666851860 1.296938240 C27 C 0.621359250 0.666586630 0.699074170 C28 C 0.638818390 0.968309730 0.999961140 C29 C 0.621642150 0.666574300 1.300993030 N1 N 0.771097510 0.685522410 0.760400320 N2 N 0.784995410 0.925706980 0.999947240 N3 N 0.771322230 0.685507490 1.239586080 H1 H 0.849686150 0.764808510 0.999973190 H2 H 0.845623710 0.684934320 0.760996610 H3 H 0.862575570 0.847341070 0.999958400 H4 H 0.859485590 0.924497030 0.999920250 H5 H 0.494307820 0.853160450 1.000057920 H6 H 0.855404950 0.723404720 0.876333180 H7 H 0.495941200 0.768589720 1.000067740 H8 H 0.855519020 0.723396480 1.123616910 H9 H 0.486973560 0.726391280 0.873625790 H10 H 0.487093150 0.726396440 1.126525840 H11 H 0.845847700 0.684916590 1.238947500 H12 H 0.584573380 0.651544850 1.347090950 H13 H 0.604381410 0.999501790 0.999943060 H14 H 0.584248450 0.651565100 0.652987410 H15 H 0.787538800 0.991986530 0.999891080 H16 H 0.767887760 0.652388740 0.661241530 H17 H 0.768205060 0.652362310 1.338735520 O1 O 0.469696390 0.686738010 0.754503380 O2 O 0.469926840 0.686721330 1.245642100 O3 O 0.483941440 0.932927110 1.000030520 #END data_TH1_01072 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 36.5801 _cell_length_b 38.0269 _cell_length_c 15.9379 _cell_angle_alpha 90.0 _cell_angle_beta 20.4064 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.353735320 0.800651410 0.532967790 C2 C 0.291544040 0.938176800 0.517539250 C3 C 0.153314390 0.738554020 0.804152580 C4 C 0.433095920 0.857650090 0.299979550 C5 C 0.414786710 0.890938100 0.303254680 C6 C 0.225146220 0.677139060 0.573388500 C7 C 0.186478760 0.788500320 0.822597760 C8 C 0.079905770 0.718450800 0.907719910 C9 C 0.311818840 0.903119440 0.511944030 C10 C 0.256897880 0.727011680 0.594325490 C11 C 0.482739700 0.944569750 0.098453270 C12 C 0.227120460 0.881594520 0.717889240 C13 C 0.291198590 0.803179270 0.749015480 C14 C 0.325830100 0.746280370 0.497714480 C15 C 0.162664420 0.822552860 0.920972970 C16 C 0.244841210 0.849097460 0.715018760 C17 C 0.259311440 0.798895980 0.965750510 C18 C 0.348632570 0.837180240 0.504274140 C19 C 0.327469870 0.795120240 0.750066240 C20 C 0.290303500 0.776617730 0.611788320 C21 C 0.083151350 0.814803550 1.405509430 C22 C 0.119308520 0.769659120 0.916640130 C23 C 0.120963830 0.818748550 1.170240790 C24 C 0.187374370 0.815077480 0.959899850 C25 C 0.155741270 0.810719630 1.177004200 C26 C 0.229080440 0.794403970 1.179335080 C27 C 0.124670000 0.686777190 0.774438000 C28 C 0.385763350 0.957840760 0.293045960 C29 C 0.128662040 0.805635770 1.388588270 N1 N 0.290140230 0.696391790 0.484019690 N2 N 0.497981650 0.912175620 0.100840100 N3 N 0.293313710 0.791011180 0.972956640 H1 H 0.433831540 0.791469810 0.370313770 H2 H 0.364288950 0.688181330 0.333902580 H3 H 0.512865260 0.848494010 0.137999430 H4 H 0.571592190 0.903405880 -0.048288030 H5 H 0.148815950 0.891728640 0.875636120 H6 H 0.405618810 0.737144940 0.335702020 H7 H 0.082689470 0.831719530 1.083374300 H8 H 0.407254130 0.785973080 0.588023080 H9 H 0.039118540 0.777838140 1.077876260 H10 H 0.040804830 0.827784560 1.335888160 H11 H 0.367451830 0.782554890 0.821586870 H12 H 0.079791000 0.808042930 1.548873990 H13 H 0.376277140 0.983563010 0.285506790 H14 H 0.075193700 0.670985130 0.840648040 H15 H 0.553633930 0.958790280 -0.069825560 H16 H 0.259765820 0.653702090 0.472002510 H17 H 0.264247890 0.787475440 1.163297330 O1 O -0.010687450 0.728085600 1.090470470 O2 O -0.007435820 0.825064210 1.591606850 O3 O 0.202349540 0.949262310 0.697703640 #END data_TH1_01073 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,-z 5 -x,-y,-z 6 +x,-y,+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,+z _cell_length_a 36.5416 _cell_length_b 36.8974 _cell_length_c 6.9206 _cell_angle_alpha 90.0 _cell_angle_beta 79.5745 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.365060280 1.297382620 0.338745080 C2 C 0.434594780 1.176701160 0.669645650 C3 C 0.417245270 1.386477640 0.587997350 C4 C 0.401081290 1.236668210 0.287637730 C5 C 0.417692310 1.207788900 0.373561540 C6 C 0.451247870 1.442986420 0.354784680 C7 C 0.383625110 1.329802920 0.614969650 C8 C 0.434685210 1.416317600 0.683834650 C9 C 0.417171910 1.207014860 0.577377500 C10 C 0.417766610 1.386554950 0.384139790 C11 C 0.451150670 1.151347630 0.337502340 C12 C 0.399817300 1.235510910 0.694672590 C13 C 0.325608420 1.297231400 0.458613360 C14 C 0.401136620 1.358120140 0.294820350 C15 C 0.363721890 1.296595740 0.715831090 C16 C 0.383592110 1.263719820 0.611064920 C17 C 0.258802580 1.297300140 0.515453370 C18 C 0.384307800 1.264165810 0.406196450 C19 C 0.293134120 1.297478500 0.384037780 C20 C 0.384342190 1.330211300 0.410098730 C21 C 0.221630510 1.296682630 0.859824910 C22 C 0.399868970 1.357579410 0.701894390 C23 C 0.291326050 1.296628440 0.791553740 C24 C 0.324859310 1.296803910 0.663512540 C25 C 0.257667490 1.296874080 0.719817000 C26 C 0.191914680 1.297383570 0.569003570 C27 C 0.451721910 1.444558020 0.549848150 C28 C 0.451625080 1.148957610 0.532329730 C29 C 0.188874120 1.296977040 0.766969500 N1 N 0.434888590 1.415029850 0.272433310 N2 N 0.434799300 1.179712350 0.258498640 N3 N 0.225634030 1.297544850 0.445285520 H1 H 0.365622890 1.297713220 0.180670920 H2 H 0.435228380 1.415030200 0.126594330 H3 H 0.401636440 1.237008660 0.130189420 H4 H 0.435140660 1.180322700 0.112694640 H5 H 0.399893030 1.234118830 0.851058740 H6 H 0.401690330 1.358437970 0.137371790 H7 H 0.363162860 1.296266940 0.873663980 H8 H 0.293704310 1.297810250 0.226576050 H9 H 0.399939950 1.358319040 0.858411580 H10 H 0.289507280 1.296304360 0.949631910 H11 H 0.226511850 1.297850040 0.299002180 H12 H 0.161788410 1.296862210 0.860961900 H13 H 0.464790020 1.126168890 0.590376640 H14 H 0.464894350 1.467040960 0.610583750 H15 H 0.463650430 1.131003040 0.233262580 H16 H 0.463756310 1.463707810 0.252983210 H17 H 0.167900660 1.297606240 0.497371750 O1 O 0.434531210 1.416737650 0.861334320 O2 O 0.220056340 1.296323080 1.038498410 O3 O 0.434443320 1.175539360 0.847048850 #END data_TH1_01074 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 3/4-y,1/4+x,1/4+z 3 -x,1/2-y,+z 4 1/4+y,1/4-x,1/4+z 5 1/2+x,1/2+y,1/2+z 6 1/4-y,3/4+x,3/4+z 7 1/2-x,-y,1/2+z 8 3/4+y,3/4-x,3/4+z 9 -x,-y,-z 10 1/4+y,3/4-x,3/4-z 11 +x,1/2+y,-z 12 3/4-y,3/4+x,3/4-z 13 1/2-x,1/2-y,1/2-z 14 3/4+y,1/4-x,1/4-z 15 1/2+x,+y,1/2-z 16 1/4-y,1/4+x,1/4-z _cell_length_a 26.3961 _cell_length_b 26.3961 _cell_length_c 14.4115 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.359240140 0.027575340 0.303948140 C2 C 0.259371940 -0.131763950 0.095841690 C3 C 0.455777220 0.088737510 0.089971500 C4 C 0.276183330 -0.016456920 0.252476680 C5 C 0.253299250 -0.055705280 0.201019910 C6 C 0.458463850 0.192275720 0.052225030 C7 C 0.422122730 0.019134710 0.179626170 C8 C 0.489963030 0.107175220 0.015234050 C9 C 0.283077870 -0.090220530 0.150354550 C10 C 0.425327470 0.122558340 0.140868520 C11 C 0.177801720 -0.098533520 0.150306380 C12 C 0.336133430 -0.085049220 0.151693880 C13 C 0.396130480 -0.001839710 0.365333790 C14 C 0.393054650 0.104655510 0.211600140 C15 C 0.415132910 -0.035723120 0.210879700 C16 C 0.358533910 -0.046764910 0.201873360 C17 C 0.437209460 -0.027223350 0.506552850 C18 C 0.328190920 -0.012359400 0.252457660 C19 C 0.401127030 0.002890850 0.460051370 C20 C 0.391742850 0.053503110 0.230219860 C21 C 0.505878290 -0.093581290 0.505354170 C22 C 0.453600400 0.036676680 0.110618290 C23 C 0.461706890 -0.065602400 0.360315810 C24 C 0.426511960 -0.036239700 0.314813670 C25 C 0.467700980 -0.061626500 0.457069280 C26 C 0.477853980 -0.052069450 0.648799960 C27 C 0.488695100 0.161804880 0.000727840 C28 C 0.204219450 -0.132954090 0.100137950 C29 C 0.508343270 -0.085856530 0.605389550 N1 N 0.427549790 0.173770480 0.120390080 N2 N 0.201095930 -0.060881940 0.199552720 N3 N 0.443196690 -0.023389180 0.601762780 H1 H 0.335809870 0.054111150 0.342958470 H2 H 0.405729910 0.197902470 0.156896610 H3 H 0.252859020 0.009983780 0.291341200 H4 H 0.179862250 -0.036141170 0.235851200 H5 H 0.357989450 -0.112221740 0.111966830 H6 H 0.369709440 0.131073130 0.250475310 H7 H 0.438527330 -0.062216450 0.171922140 H8 H 0.377785100 0.029328620 0.498887070 H9 H 0.477511250 0.011627700 0.070185850 H10 H 0.485756450 -0.092434620 0.324231450 H11 H 0.421339240 0.001252500 0.637030720 H12 H 0.535396620 -0.107991420 0.644545950 H13 H 0.184685160 -0.162302510 0.061895110 H14 H 0.512733120 0.177596540 -0.052724150 H15 H 0.136826070 -0.098819000 0.154337130 H16 H 0.457011680 0.232937430 0.042455300 H17 H 0.479139200 -0.045812640 0.723044790 O1 O 0.516794300 0.078290150 -0.029937720 O2 O 0.532832810 -0.123786670 0.463443510 O3 O 0.284679030 -0.162225150 0.051195430 #END data_TH1_01075 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 19.5579 _cell_length_b 14.2344 _cell_length_c 78.0942 _cell_angle_alpha 90.0 _cell_angle_beta 164.4547 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.281518000 1.163557210 0.677143680 C2 C -0.484359570 0.872348130 0.484929620 C3 C -0.172456560 1.407105370 0.555270040 C4 C 0.047878690 1.018747640 0.633312220 C5 C -0.140116670 0.949009250 0.585672900 C6 C -0.181479590 1.564332820 0.574363480 C7 C -0.015941860 1.250875040 0.587088200 C8 C -0.333250630 1.488585270 0.511420600 C9 C -0.285600220 0.945567550 0.535435250 C10 C -0.027419800 1.408755600 0.605429110 C11 C -0.365468120 0.814310490 0.542106820 C12 C -0.240966240 1.012804810 0.533338280 C13 C 0.445865020 1.150333070 0.700822930 C14 C 0.124415850 1.331096360 0.646728840 C15 C 0.015186470 1.158734130 0.584788990 C16 C -0.057570410 1.080922340 0.579791190 C17 C 0.830700580 1.129701450 0.777419340 C18 C 0.087211470 1.083586730 0.629984820 C19 C 0.707434300 1.141501340 0.763581200 C20 C 0.128807400 1.253443160 0.637275800 C21 C 0.816859880 1.114553170 0.741934100 C22 C -0.164017400 1.326738030 0.546827680 C23 C 0.421917750 1.136179140 0.664265130 C24 C 0.301286620 1.147705840 0.650669400 C25 C 0.688974840 1.126963150 0.727924020 C26 C 1.218462950 1.109103340 0.854949840 C27 C -0.325352900 1.567284040 0.525253440 C28 C -0.511850520 0.807073930 0.492556650 C29 C 1.093559460 1.105872570 0.809641980 N1 N -0.036116730 1.487942360 0.613617230 N2 N -0.184511400 0.882760970 0.587602220 N3 N 1.093490030 1.120623080 0.840020950 H1 H 0.393154530 1.165581440 0.715856670 H2 H 0.067816540 1.488971430 0.649539010 H3 H 0.159114130 1.020790920 0.671880450 H4 H -0.080201210 0.885359230 0.623589900 H5 H -0.356164280 1.008256530 0.494045520 H6 H 0.235645340 1.333081050 0.685296240 H7 H -0.096296130 1.156717180 0.546131550 H8 H 0.818577790 1.143526920 0.802131260 H9 H -0.277839190 1.327670260 0.507776940 H10 H 0.318295440 1.133787190 0.627258680 H11 H 1.194520730 1.122603710 0.875360940 H12 H 1.197875010 1.096691070 0.822979540 H13 H -0.653465090 0.752122540 0.457320540 H14 H -0.438362440 1.628757710 0.495033430 H15 H -0.383120560 0.766470250 0.548568790 H16 H -0.173195920 1.622102500 0.585373180 H17 H 1.423907650 1.102779620 0.905475790 O1 O -0.461118440 1.488493690 0.467400700 O2 O 0.696669970 1.112014330 0.699452810 O3 O -0.613243000 0.868189430 0.440731250 #END data_TH1_01076 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,1/2+y,1/2-z 4 1/2-x,-y,1/2+z _cell_length_a 10.6391 _cell_length_b 16.2663 _cell_length_c 14.9858 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.763401390 0.969832750 0.025927880 C2 C 0.933629760 1.182086690 -0.260570240 C3 C 0.635962030 0.761655340 -0.127751290 C4 C 0.938152820 1.060955300 -0.042580860 C5 C 0.976135530 1.112230300 -0.113488970 C6 C 0.713566460 0.602243940 -0.087451730 C7 C 0.641919160 0.907055570 -0.095321830 C8 C 0.588258610 0.692804190 -0.183555410 C9 C 0.894617220 1.128112740 -0.185424470 C10 C 0.718487010 0.747194580 -0.056041800 C11 C 1.133949540 1.197741500 -0.181206000 C12 C 0.774378700 1.092063520 -0.185696830 C13 C 0.640946050 1.010719600 0.055322440 C14 C 0.763119760 0.812949290 -0.003559240 C15 C 0.610956030 0.998206080 -0.106253780 C16 C 0.737149370 1.042000500 -0.116549770 C17 C 0.491656360 1.069344980 0.157280000 C18 C 0.819924080 1.026557050 -0.044708980 C19 C 0.609008110 1.031824300 0.141374150 C20 C 0.724750810 0.891687720 -0.023495660 C21 C 0.284259840 1.124591600 0.102352100 C22 C 0.598448500 0.842801880 -0.146470850 C23 C 0.443575840 1.062783890 -0.000812650 C24 C 0.558069520 1.026154770 -0.016461790 C25 C 0.408261860 1.085057970 0.086393050 C26 C 0.343508140 1.127783860 0.260564900 C27 C 0.634108630 0.611915120 -0.157282390 C28 C 1.060205880 1.215500450 -0.252312830 C29 C 0.259042300 1.144587280 0.195449280 N1 N 0.755242380 0.667272120 -0.037782930 N2 N 1.094416440 1.147776790 -0.113415080 N3 N 0.456642640 1.091325090 0.243030150 H1 H 0.827308280 0.957935850 0.081335750 H2 H 0.814295620 0.657066630 0.013559620 H3 H 1.001780970 1.049087000 0.012621010 H4 H 1.152593450 1.136324520 -0.061878540 H5 H 0.713861470 1.105492390 -0.242035050 H6 H 0.826777360 0.801128420 0.051637600 H7 H 0.547150000 1.010079900 -0.161581590 H8 H 0.672682400 1.019960560 0.196550360 H9 H 0.534846310 0.851882820 -0.202115490 H10 H 0.377280900 1.075699940 -0.053922220 H11 H 0.516459650 1.080023640 0.293651610 H12 H 0.170301390 1.173476790 0.211458680 H13 H 1.094193590 1.255250730 -0.304895030 H14 H 0.602822700 0.559231800 -0.195299150 H15 H 1.228210000 1.221993610 -0.173908380 H16 H 0.748620950 0.542647810 -0.066944980 H17 H 0.326436550 1.142186690 0.330085650 O1 O 0.516280100 0.704151820 -0.246374460 O2 O 0.210229340 1.138780930 0.041444680 O3 O 0.863938340 1.196661550 -0.323902490 #END data_TH1_01077 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,-z _cell_length_a 29.2974 _cell_length_b 10.3246 _cell_length_c 21.3327 _cell_angle_alpha 90.0 _cell_angle_beta 31.7491 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.106676760 0.511891150 0.733557100 C2 C 0.466051350 0.492346210 0.393677340 C3 C 0.141569250 0.492533360 0.492389320 C4 C 0.225392210 0.408647160 0.664790370 C5 C 0.313319260 0.406855010 0.580282000 C6 C 0.050596240 0.314500030 0.525638970 C7 C 0.173005100 0.583426110 0.557502430 C8 C 0.156813060 0.491306320 0.405759500 C9 C 0.373169510 0.493328200 0.483350670 C10 C 0.082619870 0.406060260 0.589282730 C11 C 0.426987870 0.315730430 0.510908220 C12 C 0.344070810 0.581850640 0.471794910 C13 C 0.082550150 0.653572840 0.772782600 C14 C 0.068663410 0.408094210 0.670895410 C15 C 0.215997930 0.672731050 0.555196110 C16 C 0.258279320 0.583735130 0.554186090 C17 C -0.001478690 0.832359380 0.909605020 C18 C 0.198844350 0.496377880 0.651118160 C19 C 0.011526700 0.697728550 0.888526520 C20 C 0.113620750 0.496065640 0.654429200 C21 C 0.044109050 1.062660250 0.835079680 C22 C 0.186541200 0.581305160 0.477939330 C23 C 0.129124970 0.872387110 0.696661160 C24 C 0.141919540 0.741019980 0.675919410 C25 C 0.057151150 0.920478130 0.813948460 C26 C -0.086612630 1.009960030 1.048214520 C27 C 0.106314000 0.394938880 0.430665760 C28 C 0.487820680 0.396181550 0.415731400 C29 C -0.032748210 1.099823880 0.960323420 N1 N 0.038459820 0.318806660 0.603269040 N2 N 0.342149270 0.319828900 0.591404950 N3 N -0.072254720 0.879969600 1.024932450 H1 H 0.060850770 0.444463540 0.808322110 H2 H -0.003690390 0.257022640 0.672663410 H3 H 0.179725220 0.341498350 0.739273110 H4 H 0.299213520 0.258038650 0.660827310 H5 H 0.391752840 0.647121030 0.396189130 H6 H 0.023023750 0.340949260 0.745380020 H7 H 0.261756360 0.740049380 0.480538620 H8 H -0.034110240 0.630539500 0.962978130 H9 H 0.231465170 0.646581170 0.402452360 H10 H 0.173052640 0.942730950 0.624981970 H11 H -0.114123870 0.816742720 1.093242850 H12 H -0.045876360 1.201987910 0.981620230 H13 H 0.554436330 0.390554530 0.353603160 H14 H 0.114491950 0.389140960 0.370840010 H15 H 0.441931580 0.243703300 0.528759920 H16 H 0.012533670 0.242313240 0.545574940 H17 H -0.144007350 1.035716470 1.141746130 O1 O 0.207954370 0.565889140 0.320695770 O2 O 0.094475940 1.141051350 0.752878770 O3 O 0.519238020 0.566927390 0.308527460 #END data_TH1_01078 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 +x,-y,1/2+z 3 1/2+x,1/2+y,+z 4 1/2+x,1/2-y,1/2+z _cell_length_a 13.649 _cell_length_b 17.7232 _cell_length_c 11.6946 _cell_angle_alpha 90.0 _cell_angle_beta 105.6251 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.381259750 1.254235000 0.394749400 C2 C 0.189454370 1.309476720 -0.104226250 C3 C 0.217442080 1.054755120 0.447040400 C4 C 0.398747100 1.279737700 0.183070070 C5 C 0.349316010 1.293022720 0.062438010 C6 C 0.318956370 0.925608840 0.553043670 C7 C 0.224254470 1.182885710 0.379234240 C8 C 0.156093100 0.988042260 0.462273910 C9 C 0.242427050 1.295504910 0.022765950 C10 C 0.324427710 1.053205690 0.485062740 C11 C 0.359561650 1.316808900 -0.136472630 C12 C 0.185339840 1.284521630 0.105246780 C13 C 0.335692730 1.315882670 0.456002950 C14 C 0.381838250 1.116800820 0.470187570 C15 C 0.183597930 1.258543490 0.323688760 C16 C 0.233454220 1.271545640 0.223016550 C17 C 0.335362740 1.419380320 0.588424530 C18 C 0.340845730 1.269197820 0.261691840 C19 C 0.389267170 1.365586030 0.540411480 C20 C 0.331650700 1.180586120 0.417817640 C21 C 0.170752840 1.478827730 0.600785240 C22 C 0.168345460 1.120763640 0.393829830 C23 C 0.175814560 1.370801670 0.464391980 C24 C 0.228297860 1.318257540 0.417437400 C25 C 0.228420280 1.422349070 0.550791590 C26 C 0.336797860 1.522975000 0.721685460 C27 C 0.215977690 0.923378630 0.518487760 C28 C 0.257134480 1.319890160 -0.180398280 C29 C 0.234061870 1.528847080 0.689403620 N1 N 0.372530410 0.988165410 0.537393510 N2 N 0.405293490 1.303833760 -0.018942020 N3 N 0.386926420 1.470175390 0.673472350 H1 H 0.464118680 1.252425460 0.424536400 H2 H 0.449088170 0.987182020 0.564535040 H3 H 0.481279060 1.277928480 0.212776830 H4 H 0.481766320 1.302029990 0.009639010 H5 H 0.103200730 1.286761250 0.071892390 H6 H 0.464373420 1.115024130 0.499843730 H7 H 0.100864140 1.260344310 0.293944490 H8 H 0.471800510 1.363765180 0.570067950 H9 H 0.085909500 1.120152280 0.365526200 H10 H 0.093508930 1.374546910 0.437310810 H11 H 0.463446810 1.467948980 0.700270570 H12 H 0.196626740 1.571222750 0.729195960 H13 H 0.223234330 1.330254350 -0.273847450 H14 H 0.175774540 0.873027860 0.532088680 H15 H 0.411051540 1.324416610 -0.191677060 H16 H 0.364728330 0.878138990 0.594940630 H17 H 0.385081350 1.559624330 0.787348710 O1 O 0.062754870 0.988273520 0.429683270 O2 O 0.077510050 1.482306470 0.569160190 O3 O 0.096336470 1.311825050 -0.140562890 #END data_TH1_01079 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,1/2+y,1/2-z 4 1/2-x,-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,1/2-y,1/2+z 8 1/2+x,+y,1/2-z _cell_length_a 28.7785 _cell_length_b 18.0271 _cell_length_c 10.3305 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.371374450 0.106071280 0.283148070 C2 C 0.369131680 0.042727120 0.833513440 C3 C 0.486731700 0.258620320 0.267746220 C4 C 0.370493900 0.009523210 0.468786060 C5 C 0.369953250 -0.003633330 0.603321600 C6 C 0.559303230 0.239426640 0.092201290 C7 C 0.413637400 0.216553760 0.356149420 C8 C 0.525376060 0.313377680 0.267806480 C9 C 0.369705110 0.055918540 0.691430540 C10 C 0.486526840 0.198280910 0.181284140 C11 C 0.369151000 -0.089992750 0.780743900 C12 C 0.370008920 0.128971460 0.643428120 C13 C 0.329179380 0.156566300 0.266234620 C14 C 0.449698100 0.146698690 0.182064580 C15 C 0.370930300 0.217112740 0.443968550 C16 C 0.370538560 0.141917480 0.512153590 C17 C 0.257353630 0.199260750 0.174320010 C18 C 0.370779530 0.081614330 0.424716780 C19 C 0.293994060 0.147364050 0.177334920 C20 C 0.413855380 0.156207540 0.268803750 C21 C 0.218215930 0.314678870 0.258492870 C22 C 0.449610970 0.266845660 0.355245350 C23 C 0.293123930 0.267506460 0.350504170 C24 C 0.328914500 0.216912010 0.353582300 C25 C 0.256670960 0.259599060 0.260764710 C26 C 0.185435670 0.241031390 0.080820820 C27 C 0.561621180 0.298617160 0.172695890 C28 C 0.368887720 -0.035278090 0.870594040 C29 C 0.182683620 0.300238030 0.161172530 N1 N 0.523106130 0.190330180 0.095290520 N2 N 0.369664420 -0.075464540 0.650847190 N3 N 0.221435160 0.191626360 0.086105000 H1 H 0.371562790 0.059523010 0.215733170 H2 H 0.522887960 0.147115290 0.033509380 H3 H 0.370683130 -0.036826330 0.401602380 H4 H 0.369845450 -0.117991280 0.587627760 H5 H 0.369811250 0.173593740 0.713763690 H6 H 0.449871040 0.100324460 0.114932270 H7 H 0.370746020 0.263590340 0.511282160 H8 H 0.294193770 0.100995050 0.110192370 H9 H 0.450797320 0.313879310 0.420540610 H10 H 0.291584190 0.314548790 0.415722940 H11 H 0.221994430 0.148411230 0.024340920 H12 H 0.153754330 0.338348650 0.154589210 H13 H 0.368483650 -0.048564090 0.972683370 H14 H 0.590726620 0.336472260 0.167890750 H15 H 0.368970070 -0.148246220 0.806439070 H16 H 0.585892460 0.227562420 0.020935320 H17 H 0.159376770 0.229400990 0.007936140 O1 O 0.526195590 0.366341540 0.342447200 O2 O 0.216999650 0.367671480 0.333029170 O3 O 0.368923150 0.093902220 0.911892960 #END data_TH1_01080 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,-z _cell_length_a 10.9721 _cell_length_b 17.2986 _cell_length_c 26.6955 _cell_angle_alpha 60.2894 _cell_angle_beta 144.4217 _cell_angle_gamma 90.0631 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.984655820 0.408966890 0.846359330 C2 C 0.767372980 0.248554120 0.655297960 C3 C 1.551055520 0.428977170 0.957065530 C4 C 0.565785420 0.457549650 0.636062480 C5 C 0.523366710 0.415164840 0.593867760 C6 C 1.356282910 0.672404430 0.824581570 C7 C 1.453419090 0.306858730 0.982736880 C8 C 1.758277420 0.428375260 1.000570440 C9 C 0.808934890 0.294284120 0.698489720 C10 C 1.262602220 0.549337460 0.851436130 C11 C 0.150192300 0.453574160 0.404306320 C12 C 1.138288500 0.216033530 0.846162470 C13 C 1.263345670 0.266072490 1.015294680 C14 C 1.067995440 0.548716580 0.811036540 C15 C 1.516659710 0.185136770 1.041860740 C16 C 1.180175000 0.257246640 0.887541580 C17 C 1.530619640 0.109908160 1.227040720 C18 C 0.891247590 0.378845560 0.781384290 C19 C 1.250089480 0.250160770 1.066227520 C20 C 1.164331930 0.428432160 0.876521440 C21 C 2.117447370 -0.160582880 1.503965960 C22 C 1.643062930 0.307654460 1.022036970 C23 C 1.826037930 0.007602710 1.278494300 C24 C 1.552484890 0.144408580 1.121585170 C25 C 1.820089640 -0.012151450 1.334113990 C26 C 1.793546240 -0.044469820 1.437348410 C27 C 1.636240630 0.560317560 0.925318630 C28 C 0.413759970 0.338518540 0.499329110 C29 C 2.079409210 -0.166275470 1.546382700 N1 N 1.172677680 0.668577700 0.787682920 N2 N 0.199551970 0.491982030 0.448606100 N3 N 1.525507920 0.090136580 1.282122830 H1 H 0.761638830 0.502799770 0.764402050 H2 H 0.966189270 0.754578870 0.712129090 H3 H 0.343711280 0.551010140 0.554459760 H4 H -0.004419180 0.578444090 0.373927020 H5 H 1.352838570 0.123530940 0.924013090 H6 H 0.845833290 0.642156820 0.729405690 H7 H 1.739333940 0.091453170 1.123687310 H8 H 1.027919100 0.343649940 0.984564590 H9 H 1.866450700 0.216738610 1.102976870 H10 H 2.052601020 -0.088539080 1.363895560 H11 H 1.318123710 0.177627100 1.205301710 H12 H 2.287184220 -0.271235770 1.668335070 H13 H 0.366378090 0.310888890 0.460884980 H14 H 1.776112160 0.566639910 0.952138450 H15 H -0.114142650 0.521641740 0.288088320 H16 H 1.261799600 0.771273790 0.767559070 H17 H 1.760672380 -0.046554460 1.466633190 O1 O 2.010571200 0.324511270 1.092410800 O2 O 2.372208620 -0.268359100 1.599187360 O3 O 1.013112430 0.143510500 0.744848910 #END data_TH1_01081 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 34.5266 _cell_length_b 11.4363 _cell_length_c 12.4683 _cell_angle_alpha 90.0 _cell_angle_beta 103.2004 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.341786030 0.461677280 0.347852430 C2 C 0.281540130 0.275782280 0.710876660 C3 C 0.380536580 0.141815780 0.221643270 C4 C 0.284754130 0.447807520 0.450872810 C5 C 0.271162620 0.400846550 0.540209710 C6 C 0.357660110 0.084707260 -0.001233880 C7 C 0.378383250 0.276163200 0.369643830 C8 C 0.395019500 0.030108360 0.183886820 C9 C 0.295549600 0.325827330 0.616341440 C10 C 0.355818830 0.217546350 0.147043290 C11 C 0.219534000 0.383689840 0.640159600 C12 C 0.333778800 0.298186240 0.602132820 C13 C 0.380799240 0.519455330 0.406295490 C14 C 0.342265200 0.323264020 0.183756080 C15 C 0.387441590 0.323216130 0.487410830 C16 C 0.347093180 0.343934720 0.514986770 C17 C 0.429502830 0.672288530 0.451320420 C18 C 0.322304600 0.419171220 0.439128710 C19 C 0.392327040 0.632222730 0.390488140 C20 C 0.353575960 0.351434610 0.293867860 C21 C 0.493770890 0.639597120 0.591719280 C22 C 0.391584620 0.173019710 0.333662430 C23 C 0.441893680 0.483532050 0.541440420 C24 C 0.405621080 0.444275970 0.482135900 C25 C 0.454503010 0.598318190 0.527104070 C26 C 0.477870490 0.826566610 0.495144800 C27 C 0.381470010 0.008054880 0.066137100 C28 C 0.241466370 0.311094970 0.716242180 C29 C 0.503307160 0.759973380 0.569253450 N1 N 0.344995020 0.186601290 0.036855170 N2 N 0.233551850 0.427868920 0.554390380 N3 N 0.441992680 0.785202400 0.437377940 H1 H 0.322646620 0.519715290 0.289347410 H2 H 0.327307170 0.240920360 -0.016379190 H3 H 0.265698990 0.505618210 0.392576590 H4 H 0.216151920 0.481559470 0.499813530 H5 H 0.351820540 0.240184090 0.662146470 H6 H 0.323200370 0.381101220 0.125510520 H7 H 0.406550690 0.265258300 0.545822640 H8 H 0.373256810 0.690008010 0.332200860 H9 H 0.410639970 0.112844640 0.388991590 H10 H 0.461823710 0.428765600 0.600392660 H11 H 0.424056740 0.837979570 0.383107670 H12 H 0.531488120 0.795224230 0.613661560 H13 H 0.229536500 0.277581740 0.783164470 H14 H 0.390987180 -0.071852390 0.033499590 H15 H 0.189715740 0.410897340 0.642799190 H16 H 0.347295240 0.069825950 -0.088906070 H17 H 0.484438400 0.916155850 0.477363770 O1 O 0.416580870 -0.037101900 0.247649170 O2 O 0.515998950 0.576431380 0.658160730 O3 O 0.302350050 0.210186670 0.778115770 #END data_TH1_01082 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,1/2+y,1/2-z 4 1/2-x,-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,1/2-y,1/2+z 8 1/2+x,+y,1/2-z _cell_length_a 13.62 _cell_length_b 34.4598 _cell_length_c 11.3257 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.116488250 0.360314040 0.251440000 C2 C 0.406452950 0.241152690 0.347158980 C3 C 0.307161450 0.453041170 0.137866200 C4 C 0.177449590 0.289796490 0.221723680 C5 C 0.249475620 0.261607610 0.247034010 C6 C 0.273447540 0.493023060 -0.072216490 C7 C 0.259202480 0.402983270 0.275555500 C8 C 0.375887050 0.484693970 0.104206760 C9 C 0.330045610 0.270640210 0.319841450 C10 C 0.226682590 0.443300200 0.065762580 C11 C 0.310670180 0.196604370 0.223451080 C12 C 0.337844340 0.308269810 0.367189580 C13 C 0.085398220 0.373039640 0.375119080 C14 C 0.161972310 0.413235590 0.098558120 C15 C 0.264702700 0.377747680 0.386255050 C16 C 0.267619360 0.335819620 0.342578210 C17 C -0.025730570 0.387946440 0.533358840 C18 C 0.187069600 0.326368850 0.269338690 C19 C -0.009520390 0.375626880 0.416250860 C20 C 0.178660280 0.393494010 0.202351100 C21 C 0.037584550 0.410495200 0.730919830 C22 C 0.322281680 0.432336420 0.243407850 C23 C 0.149929940 0.394533340 0.562694850 C24 C 0.165890450 0.382516710 0.448419480 C25 C 0.053773990 0.397469450 0.607271770 C26 C -0.138341440 0.402726090 0.690608720 C27 C 0.352153710 0.503835240 -0.006941830 C28 C 0.389884820 0.203389640 0.292738160 C29 C -0.065215550 0.412309570 0.766226300 N1 N 0.211993080 0.463726490 -0.038051790 N2 N 0.242009530 0.224554640 0.200542510 N3 N -0.120277350 0.390867520 0.577466620 H1 H 0.054359870 0.353006350 0.194921630 H2 H 0.154360660 0.456708140 -0.089508850 H3 H 0.115555030 0.282529990 0.165428400 H4 H 0.184301560 0.218155980 0.148463780 H5 H 0.400738040 0.314305180 0.422894130 H6 H 0.100078210 0.405946420 0.042289100 H7 H 0.326741490 0.385045050 0.442680160 H8 H -0.071388900 0.368348180 0.359928750 H9 H 0.384894250 0.440539660 0.296964190 H10 H 0.209542210 0.402075840 0.621812650 H11 H -0.177055840 0.384039320 0.524424140 H12 H -0.081881860 0.421593150 0.855220130 H13 H 0.442934420 0.180669970 0.309197080 H14 H 0.399412310 0.527130890 -0.036362150 H15 H 0.297125870 0.168741240 0.182286870 H16 H 0.254653740 0.506900100 -0.155001980 H17 H -0.215129120 0.403893390 0.715246750 O1 O 0.446487160 0.493615030 0.165861980 O2 O 0.105927200 0.418939810 0.796734320 O3 O 0.477260040 0.248465290 0.410410510 #END data_TH1_01083 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 10.984 _cell_length_b 19.6128 _cell_length_c 13.1825 _cell_angle_alpha 90.0 _cell_angle_beta 102.4508 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.385625080 0.916982340 0.421856400 C2 C 0.590280410 0.650482700 0.551399300 C3 C 0.080570180 0.921988600 0.580183630 C4 C 0.576749780 0.842228170 0.501435060 C5 C 0.622995230 0.776615210 0.531998100 C6 C 0.045223210 1.032367220 0.703902830 C7 C 0.199646580 0.867974070 0.468433660 C8 C -0.026597560 0.920285010 0.632449710 C9 C 0.542580880 0.719918940 0.519464660 C10 C 0.162778880 0.977899810 0.592484670 C11 C 0.796040300 0.703985590 0.605291410 C12 C 0.415068000 0.729566940 0.475928780 C13 C 0.320542100 0.905128010 0.308607350 C14 C 0.264087040 0.978977490 0.542542430 C15 C 0.235039120 0.813026850 0.397870720 C16 C 0.369766570 0.793568140 0.446058730 C17 C 0.268417030 0.925645080 0.124735100 C18 C 0.451526850 0.850073840 0.459065260 C19 C 0.335860240 0.943473880 0.224746240 C20 C 0.281504350 0.924436710 0.481431330 C21 C 0.115012260 0.850240260 0.005536080 C22 C 0.100815140 0.867011870 0.517234060 C23 C 0.172964340 0.831325120 0.197845840 C24 C 0.238707720 0.848653080 0.295514950 C25 C 0.186627130 0.869527630 0.110626740 C26 C 0.217544990 0.947128650 -0.059179040 C27 C -0.037213700 0.980222500 0.695326500 C28 C 0.723803730 0.647379600 0.595380160 C29 C 0.137456150 0.893823390 -0.078098600 N1 N 0.142620170 1.031927360 0.654484940 N2 N 0.748430640 0.766965900 0.574887390 N3 N 0.281662710 0.963150090 0.038758680 H1 H 0.448749380 0.960560420 0.431915660 H2 H 0.201557760 1.071881180 0.663176520 H3 H 0.639593430 0.885649280 0.511444110 H4 H 0.805798840 0.807606140 0.583789020 H5 H 0.355609170 0.684895950 0.467326390 H6 H 0.326987860 1.022373600 0.552539910 H7 H 0.172009040 0.769515310 0.387834620 H8 H 0.398738030 0.986880620 0.234793720 H9 H 0.035864020 0.824742820 0.509337420 H10 H 0.109275830 0.788431850 0.184387760 H11 H 0.340235680 1.003283890 0.049034330 H12 H 0.088086260 0.882453090 -0.156476860 H13 H 0.764253680 0.598258340 0.620172120 H14 H -0.113320240 0.982079040 0.735405230 H15 H 0.895388020 0.702679520 0.637762400 H16 H 0.038843460 1.077302330 0.750245610 H17 H 0.235415960 0.980067040 -0.120300450 O1 O -0.099289780 0.871997670 0.622717020 O2 O 0.043218120 0.801506240 -0.008369410 O3 O 0.521663030 0.600413320 0.541140250 #END data_TH1_01084 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 19.6907 _cell_length_b 11.2819 _cell_length_c 12.3874 _cell_angle_alpha 90.0 _cell_angle_beta 116.3323 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.276688090 0.920796470 0.196302160 C2 C 0.393647930 0.450517370 0.368074730 C3 C 0.218399400 1.030453860 0.478318170 C4 C 0.383815840 0.765678700 0.250340120 C5 C 0.410313610 0.650614850 0.292459390 C6 C 0.267015050 1.247014580 0.595903010 C7 C 0.214905110 0.890995920 0.327993260 C8 C 0.196162210 1.062542850 0.574677210 C9 C 0.366299190 0.572072290 0.323564860 C10 C 0.262989690 1.107216370 0.446615730 C11 C 0.507395770 0.502112690 0.344484440 C12 C 0.295308510 0.609936620 0.312078880 C13 C 0.199685240 0.894878360 0.090852700 C14 C 0.283732610 1.075888480 0.355087160 C15 C 0.194243790 0.777332030 0.253210870 C16 C 0.269356800 0.722208120 0.270990820 C17 C 0.100553410 0.906898720 -0.111391250 C18 C 0.314118360 0.800204800 0.240052100 C19 C 0.173371270 0.939787800 -0.024031310 C20 C 0.259699560 0.968895940 0.297026580 C21 C -0.021537470 0.794040890 -0.173211680 C22 C 0.194711470 0.921722200 0.417345670 C23 C 0.083803630 0.784926980 0.036324340 C24 C 0.154858570 0.816934440 0.121706290 C25 C 0.055339520 0.829352470 -0.081846910 C26 C 0.002012640 0.920237550 -0.314421970 C27 C 0.224276550 1.177319240 0.630720570 C28 C 0.467925070 0.422298250 0.375891840 C29 C -0.044313160 0.846101310 -0.291945760 N1 N 0.286218320 1.214158320 0.506781390 N2 N 0.480160400 0.613113500 0.303884010 N3 N 0.072388360 0.950486590 -0.227753910 H1 H 0.311250100 0.980937820 0.172451660 H2 H 0.318119570 1.268948860 0.483949690 H3 H 0.418225170 0.825613250 0.226576960 H4 H 0.511560890 0.669461870 0.281582330 H5 H 0.262801970 0.547378460 0.336771100 H6 H 0.318158480 1.135765570 0.331300160 H7 H 0.159737010 0.717284500 0.277034690 H8 H 0.207810070 0.999697510 -0.047756500 H9 H 0.160439790 0.864609780 0.443859090 H10 H 0.047603100 0.725426390 0.056201970 H11 H 0.104837120 1.005962180 -0.248694640 H12 H -0.099693780 0.823870940 -0.362434030 H13 H 0.491013250 0.335149090 0.407709950 H14 H 0.210038820 1.205804200 0.701543790 H15 H 0.562643170 0.482749550 0.349671400 H16 H 0.288406640 1.332542630 0.636477430 H17 H -0.013922320 0.959762210 -0.402044630 O1 O 0.157331320 0.996811820 0.603645640 O2 O -0.061834130 0.726565840 -0.149213160 O3 O 0.356125470 0.380745520 0.395688780 #END data_TH1_01085 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 15.6466 _cell_length_b 15.9905 _cell_length_c 12.6205 _cell_angle_alpha 90.0 _cell_angle_beta 82.7015 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.220456290 0.527310700 0.123098040 C2 C 0.359332310 0.195392490 0.172908790 C3 C 0.346677400 0.661261490 0.356075540 C4 C 0.296547580 0.395460800 0.037295020 C5 C 0.329596060 0.314942890 0.052648930 C6 C 0.435715530 0.809696350 0.304299620 C7 C 0.262137260 0.545956490 0.302483580 C8 C 0.388646450 0.704122950 0.440404790 C9 C 0.324709330 0.280244000 0.155734770 C10 C 0.351481670 0.694480840 0.252211920 C11 C 0.400066860 0.190515360 -0.021275900 C12 C 0.286320590 0.327059940 0.243547920 C13 C 0.127824050 0.519158540 0.177296410 C14 C 0.311427670 0.653314450 0.172874920 C15 C 0.210632710 0.464600740 0.314456130 C16 C 0.254034160 0.405656290 0.228714580 C17 C -0.026415090 0.529853370 0.194844760 C18 C 0.259347210 0.439769050 0.124769010 C19 C 0.054678960 0.541462670 0.133898730 C20 C 0.267448980 0.579989040 0.198496180 C21 C -0.117838290 0.483458460 0.363504350 C22 C 0.301267140 0.586223370 0.379816810 C23 C 0.043233040 0.473800050 0.340636880 C24 C 0.122436010 0.485090160 0.281271960 C25 C -0.032678880 0.495989710 0.298481920 C26 C -0.180782600 0.541139780 0.210715980 C27 C 0.433551800 0.781131370 0.405637900 C28 C 0.397422760 0.153539150 0.075639390 C29 C -0.191301970 0.508924930 0.310780330 N1 N 0.396218060 0.768334590 0.229084900 N2 N 0.367428760 0.268731440 -0.033612200 N3 N -0.101230820 0.551640170 0.153574060 H1 H 0.224578000 0.553599800 0.042881930 H2 H 0.399572160 0.791992220 0.154715800 H3 H 0.300642330 0.421671150 -0.042592250 H4 H 0.370860610 0.293683960 -0.107300650 H5 H 0.283562910 0.298592570 0.321859920 H6 H 0.315516360 0.679477020 0.092962690 H7 H 0.206523720 0.438353740 0.394551680 H8 H 0.058807350 0.567652190 0.053997730 H9 H 0.298757440 0.562282710 0.460510050 H10 H 0.036230610 0.447896670 0.420645220 H11 H -0.096597350 0.575860840 0.079402180 H12 H -0.255106550 0.501399130 0.353947670 H13 H 0.423804710 0.091574590 0.082786260 H14 H 0.465450020 0.815284770 0.463326200 H15 H 0.428087380 0.160398020 -0.094411500 H16 H 0.468744200 0.866767290 0.277010200 H17 H -0.234575860 0.560403780 0.170254770 O1 O 0.385211060 0.676149240 0.531420380 O2 O -0.124647590 0.454051850 0.454027110 O3 O 0.355710690 0.164059910 0.262157600 #END data_TH1_01086 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,+y,1/2-z 4 1/2-x,1/2-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,-y,1/2+z 8 1/2+x,1/2+y,1/2-z _cell_length_a 22.82 _cell_length_b 16.3131 _cell_length_c 15.8439 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.301210250 0.149114610 0.141196990 C2 C 0.420721850 0.438710170 0.265481080 C3 C 0.378681860 0.131560880 -0.106500980 C4 C 0.361932390 0.219873810 0.258516390 C5 C 0.390518730 0.291496250 0.286559820 C6 C 0.427370690 -0.014575810 -0.164776730 C7 C 0.329619890 0.206736380 0.004205850 C8 C 0.404628130 0.129942690 -0.192578760 C9 C 0.390726570 0.362815970 0.236566720 C10 C 0.378522720 0.061139140 -0.055176250 C11 C 0.446978750 0.361225910 0.392730380 C12 C 0.361966480 0.361739970 0.158006990 C13 C 0.239545600 0.180948940 0.122922980 C14 C 0.353790070 0.063371200 0.026343810 C15 C 0.300958270 0.280127510 0.047591910 C16 C 0.334045640 0.291891340 0.130533050 C17 C 0.134403640 0.183927140 0.128372590 C18 C 0.334163200 0.220685800 0.181356470 C19 C 0.187932020 0.146796320 0.151050440 C20 C 0.329742210 0.135579580 0.055100770 C21 C 0.077443280 0.294522240 0.053445460 C22 C 0.353776620 0.204442790 -0.075343780 C23 C 0.187089010 0.288291530 0.049999210 C24 C 0.239374190 0.252132580 0.072066690 C25 C 0.133620540 0.254828060 0.077764620 C26 C 0.029115420 0.185728840 0.134652010 C27 C 0.428946080 0.050895110 -0.217299150 C28 C 0.448823120 0.431801690 0.347780950 C29 C 0.025293810 0.253920500 0.086196960 N1 N 0.403066000 -0.010494630 -0.086009290 N2 N 0.418870240 0.292733060 0.363832720 N3 N 0.081715900 0.151128660 0.155595930 H1 H 0.301318280 0.094193500 0.180434290 H2 H 0.402903540 -0.060810380 -0.049177610 H3 H 0.362030980 0.165154270 0.297578740 H4 H 0.418668930 0.241631210 0.399498170 H5 H 0.362929790 0.417625720 0.121019440 H6 H 0.353887930 0.008680810 0.065449550 H7 H 0.300854590 0.334963750 0.008411220 H8 H 0.188054850 0.092087250 0.190128220 H9 H 0.354588020 0.257581940 -0.116405930 H10 H 0.184998530 0.342893800 0.011124110 H11 H 0.082379480 0.100393750 0.191801140 H12 H -0.016985330 0.279833020 0.070709610 H13 H 0.471424100 0.484961850 0.372363640 H14 H 0.448491290 0.045719000 -0.279258600 H15 H 0.467586470 0.354937670 0.453975960 H16 H 0.445209520 -0.073780740 -0.182034040 H17 H -0.009133360 0.154724550 0.159550720 O1 O 0.405206780 0.190695620 -0.238281390 O2 O 0.075839780 0.356349050 0.009348700 O3 O 0.421411700 0.501501240 0.222802130 #END data_TH1_01087 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 9.0714 _cell_length_b 10.8891 _cell_length_c 35.9968 _cell_angle_alpha 90.0 _cell_angle_beta 53.8398 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.134834780 0.301082960 0.386158050 C2 C -0.325182970 0.475844030 0.334553210 C3 C 0.306765000 -0.045802530 0.314475300 C4 C 0.047842630 0.474280350 0.353067730 C5 C -0.066708730 0.513459170 0.340935250 C6 C 0.674120720 -0.112232730 0.257337140 C7 C 0.074933600 0.102038380 0.365603320 C8 C 0.356176920 -0.166830270 0.290846960 C9 C -0.203558430 0.435532350 0.347216330 C10 C 0.441635550 0.033992840 0.308319850 C11 C -0.155139060 0.669972550 0.310516640 C12 C -0.224675710 0.317673890 0.365807500 C13 C -0.003913100 0.263478100 0.436364190 C14 C 0.393216870 0.148536080 0.330903250 C15 C -0.117062950 0.155279480 0.398107230 C16 C -0.112994280 0.279278120 0.377666760 C17 C -0.141965760 0.256372660 0.517363300 C18 C 0.023896160 0.358445750 0.371185090 C19 C -0.003292840 0.299625360 0.472930590 C20 C 0.211719400 0.181306610 0.359126810 C21 C -0.426030030 0.131245880 0.571023210 C22 C 0.122444180 -0.009724260 0.343535250 C23 C -0.276063700 0.142138510 0.486274250 C24 C -0.140820870 0.184256930 0.442883070 C25 C -0.279100920 0.177447270 0.524326590 C26 C -0.277939890 0.250540080 0.598368250 C27 C 0.551280410 -0.193185540 0.261767650 C28 C -0.289240650 0.599645340 0.315667500 C29 C -0.413696490 0.174516950 0.607421430 N1 N 0.622913750 -0.001762130 0.279699450 N2 N -0.046222400 0.629382180 0.322622120 N3 N -0.145295600 0.290954200 0.554875400 H1 H 0.240434650 0.362201330 0.381146960 H2 H 0.719191180 0.055476990 0.275345420 H3 H 0.153048610 0.535128290 0.348080660 H4 H 0.051792360 0.684985340 0.318155200 H5 H -0.331261780 0.259893830 0.370208320 H6 H 0.498355680 0.209444570 0.325922050 H7 H -0.222493740 0.094250300 0.403107190 H8 H 0.101919570 0.360498260 0.467926880 H9 H 0.021908170 -0.073222380 0.347553980 H10 H -0.383545100 0.081291110 0.492778550 H11 H -0.047035080 0.347433290 0.549813350 H12 H -0.516666230 0.144131470 0.642209310 H13 H -0.373141050 0.634382500 0.305761530 H14 H 0.596092250 -0.279872210 0.243615720 H15 H -0.126437610 0.762147740 0.296558150 H16 H 0.819580530 -0.130201440 0.235896490 H17 H -0.266541640 0.283643000 0.624954500 O1 O 0.240602120 -0.237673430 0.295760290 O2 O -0.546767780 0.062341870 0.577800840 O3 O -0.445249150 0.409243900 0.339751230 #END data_TH1_01088 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 +x,-y,1/2+z 3 1/2+x,1/2+y,+z 4 1/2+x,1/2-y,1/2+z _cell_length_a 15.7068 _cell_length_b 14.7339 _cell_length_c 22.2866 _cell_angle_alpha 90.0 _cell_angle_beta 37.3138 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.064475750 0.476655850 0.610964190 C2 C 0.161290580 0.164214380 0.403929230 C3 C 0.389477560 0.654890990 0.363194590 C4 C -0.033636220 0.355877940 0.592662830 C5 C -0.005919090 0.279983400 0.540453200 C6 C 0.330992790 0.833143140 0.362325530 C7 C 0.308203190 0.510598320 0.446700600 C8 C 0.506678870 0.712524170 0.275294040 C9 C 0.130797490 0.244226920 0.459545050 C10 C 0.251757170 0.689053560 0.444474570 C11 C -0.089382600 0.165797410 0.518868430 C12 C 0.239806160 0.285298510 0.431321460 C13 C 0.121849730 0.445174170 0.639340260 C14 C 0.141426640 0.633798300 0.527448100 C15 C 0.318098120 0.411877410 0.461673410 C16 C 0.212950470 0.359377930 0.482188790 C17 C 0.120430100 0.416867280 0.746246680 C18 C 0.075178050 0.394610880 0.563310360 C19 C 0.052200980 0.448869400 0.732476380 C20 C 0.170377280 0.545745670 0.527839680 C21 C 0.330648320 0.347700330 0.679757140 C22 C 0.415757250 0.564628240 0.365782210 C23 C 0.326073790 0.378761150 0.571841290 C24 C 0.259648860 0.409969120 0.558261830 C25 C 0.257637020 0.381644450 0.666134320 C26 C 0.116752600 0.389116820 0.854633820 C27 C 0.465660690 0.804512990 0.281817320 C28 C 0.039575040 0.128102730 0.440483940 C29 C 0.248509730 0.354457970 0.780800340 N1 N 0.226216360 0.777907440 0.441713530 N2 N -0.112975810 0.239434770 0.568041910 N3 N 0.053348790 0.419627610 0.838953760 H1 H -0.041840580 0.503813100 0.673543350 H2 H 0.127594780 0.802211480 0.499953610 H3 H -0.139519120 0.382951770 0.654998690 H4 H -0.210718060 0.265135220 0.625952340 H5 H 0.343873950 0.256164010 0.368726520 H6 H 0.035511030 0.660819810 0.589798440 H7 H 0.424255620 0.384765400 0.399183810 H8 H -0.053694210 0.475929750 0.794792920 H9 H 0.522897650 0.540369300 0.302051740 H10 H 0.431649240 0.351260420 0.511699630 H11 H -0.044824360 0.444859190 0.896171030 H12 H 0.295810580 0.330877440 0.795563560 H13 H 0.054870100 0.069849760 0.403114220 H14 H 0.546210900 0.849850240 0.220159510 H15 H -0.181032980 0.139907980 0.547084020 H16 H 0.298536150 0.901221200 0.368505980 H17 H 0.054134130 0.394677280 0.930143300 O1 O 0.627455170 0.683984050 0.203690410 O2 O 0.450276740 0.316769320 0.610840120 O3 O 0.279786750 0.132055940 0.333169790 #END data_TH1_01089 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,+z 3 1/4-x,1/4+y,1/4+z 4 1/4+x,1/4-y,1/4+z 5 +x,1/2+y,1/2+z 6 -x,1/2-y,1/2+z 7 1/4-x,3/4+y,3/4+z 8 1/4+x,3/4-y,3/4+z 9 1/2+x,+y,1/2+z 10 1/2-x,-y,1/2+z 11 3/4-x,1/4+y,3/4+z 12 3/4+x,1/4-y,3/4+z 13 1/2+x,1/2+y,+z 14 1/2-x,1/2-y,+z 15 3/4-x,3/4+y,1/4+z 16 3/4+x,3/4-y,1/4+z _cell_length_a 12.6528 _cell_length_b 25.0478 _cell_length_c 35.0775 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.732739760 0.951785230 0.744121070 C2 C 0.793660020 1.075561450 0.882107430 C3 C 0.593262490 0.809682440 0.792042600 C4 C 0.707478720 1.040507630 0.780927550 C5 C 0.723781410 1.069308610 0.814960490 C6 C 0.406263930 0.767038680 0.763093890 C7 C 0.728695010 0.877562650 0.789697960 C8 C 0.549679720 0.760588580 0.809959870 C9 C 0.776007090 1.045582690 0.846075200 C10 C 0.541743610 0.834324340 0.761138480 C11 C 0.703183880 1.150396970 0.850912420 C12 C 0.811845860 0.992597680 0.842784290 C13 C 0.844971670 0.934004310 0.734295050 C14 C 0.583792830 0.880862530 0.744364240 C15 C 0.829483290 0.907012770 0.801218080 C16 C 0.796000530 0.964426320 0.809590830 C17 C 0.998590660 0.921175090 0.695150700 C18 C 0.743445260 0.988725750 0.778556440 C19 C 0.894182290 0.939870840 0.699531520 C20 C 0.676175010 0.901911640 0.758675880 C21 C 1.161986490 0.877004990 0.721520530 C22 C 0.687540940 0.832141420 0.806032960 C23 C 0.999488560 0.891453260 0.760977040 C24 C 0.897585340 0.909674060 0.765304460 C25 C 1.051877420 0.896874030 0.725801190 C26 C 1.151553510 0.908718030 0.655438670 C27 C 0.451828310 0.741393680 0.792850620 C28 C 0.752777790 1.129959810 0.881863100 C29 C 1.207223210 0.884999560 0.683737830 N1 N 0.448974690 0.812131160 0.747433280 N2 N 0.688578670 1.121453110 0.818286070 N3 N 1.050343670 0.926449940 0.660566540 H1 H 0.692180900 0.970552960 0.720186940 H2 H 0.412244340 0.829828840 0.725317890 H3 H 0.667079880 1.059186030 0.757080960 H4 H 0.651224120 1.138349190 0.795987800 H5 H 0.851748890 0.975478080 0.867246270 H6 H 0.543420280 0.899570380 0.720523610 H7 H 0.869973200 0.888272210 0.825117230 H8 H 0.853757720 0.958563560 0.675696340 H9 H 0.725286240 0.812218650 0.829849850 H10 H 1.042667530 0.872566450 0.784010290 H11 H 1.012064280 0.943850060 0.638673660 H12 H 1.287176380 0.871389410 0.678788410 H13 H 0.763113300 1.153873630 0.907263830 H14 H 0.416089710 0.705796670 0.804614590 H15 H 0.672305500 1.190718200 0.850197890 H16 H 0.333587560 0.753377800 0.750010670 H17 H 1.183830990 0.915001120 0.627192130 O1 O 0.593407500 0.738521890 0.836931690 O2 O 1.209777460 0.855690870 0.747897390 O3 O 0.838991150 1.055574690 0.909557350 #END data_TH1_01090 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 3/4-y,1/4+x,1/4+z 3 -x,1/2-y,+z 4 1/4+y,1/4-x,1/4+z 5 1/2+x,1/2+y,1/2+z 6 1/4-y,3/4+x,3/4+z 7 1/2-x,-y,1/2+z 8 3/4+y,3/4-x,3/4+z 9 -x,-y,-z 10 1/4+y,3/4-x,3/4-z 11 +x,1/2+y,-z 12 3/4-y,3/4+x,3/4-z 13 1/2-x,1/2-y,1/2-z 14 3/4+y,1/4-x,1/4-z 15 1/2+x,+y,1/2-z 16 1/4-y,1/4+x,1/4-z _cell_length_a 26.052 _cell_length_b 26.052 _cell_length_c 14.7386 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C -0.265388030 0.383694660 0.444918200 C2 C -0.144491320 0.228096130 0.261828870 C3 C -0.146623640 0.456968440 0.602467840 C4 C -0.238467050 0.338784900 0.295544360 C5 C -0.208482000 0.300517450 0.253500660 C6 C -0.133459240 0.563147460 0.600391460 C7 C -0.192693660 0.382051650 0.550605720 C8 C -0.104895380 0.479621030 0.658465550 C9 C -0.176285150 0.268583840 0.305410950 C10 C -0.178934180 0.488171140 0.549402930 C11 C -0.181637850 0.257020930 0.117625870 C12 C -0.174385640 0.275350120 0.400078350 C13 C -0.294884250 0.352628740 0.515695750 C14 C -0.218387200 0.466277190 0.496571480 C15 C -0.206184640 0.325175350 0.542398740 C16 C -0.203622340 0.312680490 0.441228860 C17 C -0.368415130 0.322556290 0.598327830 C18 C -0.235798490 0.344489550 0.388310260 C19 C -0.347123260 0.353755240 0.529811070 C20 C -0.224874310 0.413821730 0.497623390 C21 C -0.358853340 0.257643270 0.724021270 C22 C -0.154208290 0.403487980 0.602130740 C23 C -0.283590190 0.290397410 0.635525820 C24 C -0.262741660 0.320823860 0.568686580 C25 C -0.336836940 0.290709920 0.651574580 C26 C -0.442577410 0.292972460 0.680217480 C27 C -0.101082280 0.535346090 0.652878720 C28 C -0.149913470 0.225061860 0.163553210 C29 C -0.414390620 0.261504510 0.733778410 N1 N -0.171375910 0.540788950 0.549869690 N2 N -0.210262090 0.293776540 0.160349470 N3 N -0.420801480 0.322787400 0.614282790 H1 H -0.290203980 0.408227190 0.404054080 H2 H -0.194540380 0.563042390 0.511850780 H3 H -0.263189520 0.363230420 0.254865630 H4 H -0.233324280 0.316670910 0.123338640 H5 H -0.149216870 0.250155820 0.438116990 H6 H -0.243114990 0.490698340 0.455857060 H7 H -0.181402990 0.300682520 0.583199840 H8 H -0.371830640 0.378198430 0.489099330 H9 H -0.128693370 0.380528800 0.643704870 H10 H -0.260328210 0.265466630 0.677677200 H11 H -0.443324210 0.345604270 0.576102840 H12 H -0.432751370 0.238388540 0.785374320 H13 H -0.127759160 0.196364630 0.127798230 H14 H -0.071457560 0.554166120 0.692073600 H15 H -0.186173260 0.255337720 0.044632300 H16 H -0.131216020 0.604567950 0.595382930 H17 H -0.483866780 0.296350750 0.686462410 O1 O -0.076315360 0.453065190 0.705164300 O2 O -0.331963250 0.229626600 0.771186470 O3 O -0.116169250 0.199881300 0.305905260 #END data_TH1_01091 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,-y,1/2-z 3 -x,1/2+y,1/2-z 4 1/2-x,1/2-y,+z 5 -x,-y,-z 6 1/2-x,+y,1/2+z 7 +x,1/2-y,1/2+z 8 1/2+x,1/2+y,-z _cell_length_a 26.3703 _cell_length_b 11.1622 _cell_length_c 21.6088 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.355032380 0.360472390 0.325533380 C2 C 0.319004100 0.152430170 0.083565340 C3 C 0.206678150 0.506669790 0.362586880 C4 C 0.360581830 0.177437810 0.252185390 C5 C 0.351223000 0.130074030 0.192782410 C6 C 0.156264940 0.460140790 0.473394190 C7 C 0.280333600 0.479688200 0.297621420 C8 C 0.155622320 0.560048710 0.372242720 C9 C 0.329049940 0.201392730 0.146379610 C10 C 0.229324920 0.434163620 0.408150020 C11 C 0.355104720 -0.036001530 0.122042020 C12 C 0.316295890 0.320912360 0.160056520 C13 C 0.386617160 0.471387170 0.310382080 C14 C 0.277760360 0.384023390 0.398503520 C15 C 0.314004180 0.494162660 0.240581020 C16 C 0.325400440 0.367289380 0.218008510 C17 C 0.456582300 0.608333830 0.317828850 C18 C 0.347691470 0.294707420 0.264188570 C19 C 0.432162640 0.502356570 0.337137040 C20 C 0.302648660 0.407039710 0.343755800 C21 C 0.460215510 0.793466090 0.251177720 C22 C 0.233058160 0.528554560 0.307118050 C23 C 0.388237560 0.647468370 0.245438320 C24 C 0.364348450 0.544069520 0.264227740 C25 C 0.434815850 0.681505170 0.271912170 C26 C 0.527007460 0.744291250 0.326054510 C27 C 0.132370760 0.530583880 0.431508620 C28 C 0.333909800 0.027698580 0.075383450 C29 C 0.508141100 0.818576840 0.282166340 N1 N 0.203271430 0.412782690 0.462689340 N2 N 0.363722550 0.012477950 0.179191320 N3 N 0.502420770 0.642064110 0.343803120 H1 H 0.372229090 0.304428060 0.361145810 H2 H 0.219547930 0.360877660 0.495228080 H3 H 0.377708910 0.121643280 0.287671960 H4 H 0.379581710 -0.038392120 0.212464790 H5 H 0.299277160 0.373462130 0.123337000 H6 H 0.294904370 0.328193250 0.433963030 H7 H 0.296829730 0.550118860 0.205023740 H8 H 0.449279930 0.446516390 0.372611490 H9 H 0.214591760 0.584742030 0.272967280 H10 H 0.372474560 0.705721880 0.210210610 H11 H 0.517926250 0.589574290 0.376650880 H12 H 0.528496430 0.898822290 0.269132910 H13 H 0.327574120 -0.013208650 0.030674710 H14 H 0.095176820 0.566709160 0.441341890 H15 H 0.366427350 -0.128735210 0.116832130 H16 H 0.139593910 0.437279870 0.517659040 H17 H 0.562544200 0.761459610 0.349577350 O1 O 0.135231400 0.623474860 0.333074190 O2 O 0.441842800 0.858478400 0.211223790 O3 O 0.299688460 0.213158890 0.042490780 #END data_TH1_01092 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,1/2+y,1/2-z 4 1/2-x,-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,1/2-y,1/2+z 8 1/2+x,+y,1/2-z _cell_length_a 26.5052 _cell_length_b 11.319 _cell_length_c 22.4589 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.534628900 0.078333210 0.570957040 C2 C 0.451576100 0.191042340 0.803007060 C3 C 0.682681390 -0.041388610 0.623142250 C4 C 0.462272950 0.056797790 0.647694550 C5 C 0.443345660 0.086185450 0.704467910 C6 C 0.721444250 -0.256080910 0.583085770 C7 C 0.614646740 0.100548500 0.624636310 C8 C 0.734007290 -0.077085210 0.642918620 C9 C 0.471152230 0.159441650 0.743036150 C10 C 0.654053760 -0.113867730 0.585040940 C11 C 0.377695630 0.070228390 0.777944180 C12 C 0.518222380 0.203107250 0.724172180 C13 C 0.544908740 0.200187290 0.544349520 C14 C 0.605426210 -0.079127660 0.566562330 C15 C 0.586768030 0.213890920 0.641403750 C16 C 0.536755770 0.174513830 0.668778080 C17 C 0.542047720 0.355019520 0.471328300 C18 C 0.508448660 0.100868280 0.630477880 C19 C 0.529327110 0.239442260 0.489304900 C20 C 0.586295510 0.026942080 0.586362960 C21 C 0.583877180 0.551359120 0.490518370 C22 C 0.662102120 0.066500650 0.642623670 C23 C 0.585614700 0.386669820 0.564982790 C24 C 0.573236340 0.273890090 0.582601050 C25 C 0.570237940 0.429313380 0.508993210 C26 C 0.538725590 0.508849650 0.397569610 C27 C 0.750922470 -0.190568940 0.619644620 C28 C 0.402504470 0.140169110 0.817151850 C29 C 0.565721750 0.584733580 0.431617440 N1 N 0.674405360 -0.219994280 0.565944350 N2 N 0.397041140 0.043323670 0.723159990 N3 N 0.526972030 0.397222810 0.416251620 H1 H 0.512773350 0.021503500 0.541427270 H2 H 0.653855480 -0.271715940 0.538682570 H3 H 0.440516120 0.000190980 0.618267570 H4 H 0.377210330 -0.009083680 0.695492130 H5 H 0.538702080 0.259265060 0.754903490 H6 H 0.583642640 -0.135705910 0.537148870 H7 H 0.608592190 0.270626890 0.670890950 H8 H 0.507560660 0.182810300 0.459900120 H9 H 0.685094190 0.120286010 0.671924710 H10 H 0.607272130 0.446032260 0.592933820 H11 H 0.506804470 0.343911080 0.389372840 H12 H 0.574419160 0.672498280 0.415578160 H13 H 0.386199890 0.159829560 0.860171350 H14 H 0.787978230 -0.221544690 0.632407460 H15 H 0.341211980 0.031659370 0.787657870 H16 H 0.733364060 -0.340586160 0.565355830 H17 H 0.524920860 0.532063700 0.353708540 O1 O 0.759553100 -0.015138550 0.676138360 O2 O 0.608443260 0.617474710 0.522710230 O3 O 0.475257530 0.254751680 0.837287050 #END data_TH1_01093 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 23.8682 _cell_length_b 10.2518 _cell_length_c 26.7134 _cell_angle_alpha 90.0 _cell_angle_beta 52.9178 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.289192960 1.088129950 0.237321320 C2 C 0.384761420 1.452740160 0.034467730 C3 C 0.255454240 1.353857990 0.378377480 C4 C 0.278733910 1.180560320 0.153035090 C5 C 0.303413500 1.270641410 0.103942540 C6 C 0.129651280 1.355745960 0.499510470 C7 C 0.326412630 1.263850480 0.273636290 C8 C 0.247459910 1.448089820 0.424617560 C9 C 0.358294330 1.357326550 0.086169200 C10 C 0.200971450 1.267189960 0.395016770 C11 C 0.296746790 1.361440310 0.024661380 C12 C 0.388309910 1.352961580 0.118107800 C13 C 0.356773690 1.017645970 0.215680860 C14 C 0.209130270 1.178228730 0.350789870 C15 C 0.390690460 1.247313680 0.205379780 C16 C 0.364288140 1.265111610 0.166034990 C17 C 0.432334830 0.834990290 0.191292480 C18 C 0.309144680 1.178591660 0.183415400 C19 C 0.366322590 0.884586420 0.212375540 C20 C 0.271289380 1.177335580 0.290955930 C21 C 0.557553430 0.868823710 0.151557060 C22 C 0.318357200 1.350607120 0.316865140 C23 C 0.476338380 1.055493740 0.177748920 C24 C 0.411944680 1.104074610 0.198318220 C25 C 0.487713090 0.919989440 0.173859930 C26 C 0.507090870 0.650654650 0.167167550 C27 C 0.179933740 1.441617610 0.486566380 C28 C 0.349297210 1.447393970 0.005267540 C29 C 0.562491230 0.726970550 0.149711510 N1 N 0.139127940 1.270620060 0.455586170 N2 N 0.273966480 1.275185360 0.072435900 N3 N 0.443681260 0.701685700 0.187422320 H1 H 0.246643440 1.021405060 0.250712890 H2 H 0.100213550 1.208517640 0.467390220 H3 H 0.236351030 1.114082860 0.166390270 H4 H 0.234701050 1.213074790 0.085233660 H5 H 0.430458480 1.420985030 0.103308950 H6 H 0.166761930 1.111747750 0.364107720 H7 H 0.433171820 1.313945110 0.192011590 H8 H 0.323927660 0.818150150 0.225722070 H9 H 0.359290610 1.418574040 0.305535170 H10 H 0.520023740 1.118322820 0.163992760 H11 H 0.403982230 0.641046010 0.199920370 H12 H 0.611991650 0.683645570 0.133897710 H13 H 0.366137600 1.514429640 -0.032671630 H14 H 0.170844040 1.507748350 0.522336210 H15 H 0.269791990 1.356019830 0.003536400 H16 H 0.079173350 1.349510160 0.545247670 H17 H 0.509764760 0.545119350 0.166111280 O1 O 0.294339730 1.524460070 0.411014960 O2 O 0.606489920 0.941332210 0.136163410 O3 O 0.432544020 1.529149670 0.018290710 #END data_TH1_01094 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,+z 3 1/4-x,1/4+y,1/4+z 4 1/4+x,1/4-y,1/4+z 5 +x,1/2+y,1/2+z 6 -x,1/2-y,1/2+z 7 1/4-x,3/4+y,3/4+z 8 1/4+x,3/4-y,3/4+z 9 1/2+x,+y,1/2+z 10 1/2-x,-y,1/2+z 11 3/4-x,1/4+y,3/4+z 12 3/4+x,1/4-y,3/4+z 13 1/2+x,1/2+y,+z 14 1/2-x,1/2-y,+z 15 3/4-x,3/4+y,1/4+z 16 3/4+x,3/4-y,1/4+z _cell_length_a 11.4265 _cell_length_b 33.4296 _cell_length_c 33.3314 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.693273420 0.893109110 0.633952630 C2 C 0.531005850 0.812095130 0.490503650 C3 C 0.792030000 1.006807260 0.582958270 C4 C 0.532061900 0.852505830 0.597552650 C5 C 0.495688860 0.833116010 0.562114780 C6 C 0.713391730 1.078705030 0.615631040 C7 C 0.796183240 0.934586480 0.584567870 C8 C 0.829585150 1.044889330 0.563832690 C9 C 0.568419700 0.832451180 0.528040690 C10 C 0.718428580 1.006795790 0.616818330 C11 C 0.349959710 0.795376210 0.526374700 C12 C 0.678214430 0.851440360 0.529787950 C13 C 0.810937470 0.872959420 0.642021390 C14 C 0.683378360 0.970504680 0.634714930 C15 C 0.829340650 0.892313340 0.571383920 C16 C 0.713857310 0.870380750 0.564349040 C17 C 0.958463060 0.838900880 0.680310470 C18 C 0.639977310 0.870825170 0.598356270 C19 C 0.846460960 0.856433830 0.677852050 C20 C 0.722253610 0.934995090 0.618562610 C21 C 1.151282700 0.819855660 0.648927220 C22 C 0.830307560 0.970036240 0.567141250 C23 C 0.994197380 0.855388860 0.610493120 C24 C 0.884914760 0.872515900 0.608038790 C25 C 1.032985840 0.838260080 0.646694390 C26 C 1.104989610 0.804808870 0.719214980 C27 C 0.783983080 1.080812630 0.583055860 C28 C 0.415610540 0.793635930 0.492586070 C29 C 1.180881840 0.803199790 0.688042180 N1 N 0.680897480 1.043029170 0.632315870 N2 N 0.387675770 0.814411270 0.560302810 N3 N 0.996877130 0.822024940 0.715897530 H1 H 0.636232080 0.893444220 0.660180500 H2 H 0.628239060 1.042950600 0.656545610 H3 H 0.475270020 0.852847770 0.623683940 H4 H 0.335774500 0.814926020 0.584718440 H5 H 0.732137600 0.850398400 0.503050860 H6 H 0.626561430 0.970823910 0.660840160 H7 H 0.886291340 0.891981410 0.545194560 H8 H 0.789625050 0.856774990 0.703972100 H9 H 0.886899260 0.971062460 0.541059700 H10 H 1.053639320 0.854416580 0.585165520 H11 H 0.943409740 0.822517300 0.739913230 H12 H 1.265822210 0.789375600 0.691615510 H13 H 0.383320450 0.778347750 0.466218160 H14 H 0.808125800 1.109502240 0.570547810 H15 H 0.264053650 0.781839550 0.528488520 H16 H 0.678672130 1.105061660 0.630315940 H17 H 1.125428230 0.792598750 0.748489860 O1 O 0.893696650 1.045526280 0.534290070 O2 O 1.217560680 0.819009960 0.619957340 O3 O 0.593139240 0.811196890 0.460475170 #END data_TH1_01095 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,+y,1/2-z 4 1/2-x,1/2-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,-y,1/2+z 8 1/2+x,1/2+y,1/2-z _cell_length_a 16.6458 _cell_length_b 15.9503 _cell_length_c 21.9237 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.686208120 0.298375660 0.233671370 C2 C 0.574035830 0.604978370 0.347533590 C3 C 0.866153650 0.400154120 0.112976820 C4 C 0.653566770 0.381658740 0.332006530 C5 C 0.625991780 0.457232730 0.357984440 C6 C 1.021697600 0.335557600 0.109739320 C7 C 0.732058620 0.396650950 0.154995100 C8 C 0.925100260 0.438305610 0.070233230 C9 C 0.603212210 0.524978610 0.320658960 C10 C 0.887914200 0.332894650 0.151109310 C11 C 0.594434410 0.538432190 0.447252720 C12 C 0.608325010 0.516319140 0.256899630 C13 C 0.617391010 0.276197440 0.190486980 C14 C 0.831521680 0.297190950 0.191460940 C15 C 0.644475790 0.422659480 0.163674330 C16 C 0.635227260 0.442607180 0.231465060 C17 C 0.516321780 0.189642850 0.144188400 C18 C 0.657910990 0.375053240 0.269466700 C19 C 0.579055340 0.199864340 0.186759260 C20 C 0.754689320 0.329125310 0.193041060 C21 C 0.427052820 0.246314460 0.060969140 C22 C 0.787177460 0.431417240 0.115637910 C23 C 0.533439580 0.333606320 0.110920310 C24 C 0.594683630 0.343695610 0.152440560 C25 C 0.493120540 0.256351890 0.106034110 C26 C 0.415494340 0.101850340 0.098441510 C27 C 1.004684300 0.400273450 0.071884270 C28 C 0.571619700 0.605906110 0.413983580 C29 C 0.390258440 0.163402140 0.060439050 N1 N 0.965680260 0.302264130 0.148390170 N2 N 0.620913610 0.465945770 0.420715270 N3 N 0.476539810 0.113686240 0.139272670 H1 H 0.703705600 0.246277920 0.263014060 H2 H 0.981119500 0.254133900 0.175715320 H3 H 0.671003910 0.329751010 0.361217480 H4 H 0.637248610 0.417393000 0.447335420 H5 H 0.590350580 0.569621380 0.229428600 H6 H 0.848923530 0.245297060 0.220697080 H7 H 0.627010820 0.474681080 0.134376400 H8 H 0.596502490 0.147982090 0.215990680 H9 H 0.772317790 0.483229520 0.085696080 H10 H 0.514158570 0.383717540 0.080899250 H11 H 0.493240760 0.066038910 0.166618070 H12 H 0.341796450 0.152086770 0.028626340 H13 H 0.550942100 0.662376440 0.436329080 H14 H 1.050320160 0.425241130 0.041831740 H15 H 0.593042200 0.537947440 0.496646880 H16 H 1.080461180 0.306499520 0.111604300 H17 H 0.388894980 0.039874120 0.098707400 O1 O 0.907298030 0.496993320 0.036632380 O2 O 0.405956920 0.303709870 0.027285950 O3 O 0.553920810 0.664770430 0.315765570 #END data_TH1_01096 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 12.8828 _cell_length_b 22.8829 _cell_length_c 14.9615 _cell_angle_alpha 90.0 _cell_angle_beta 127.8711 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.957817380 0.666035430 0.157041970 C2 C 0.979755700 0.907402460 0.051363490 C3 C 1.351616300 0.646657400 0.468190330 C4 C 0.856551690 0.769884270 0.103616810 C5 C 0.865284720 0.828192280 0.078343330 C6 C 1.398005370 0.601664930 0.662955750 C7 C 1.197547750 0.674493540 0.271497130 C8 C 1.489917260 0.641189360 0.572461810 C9 C 0.969521910 0.846034270 0.077897040 C10 C 1.245897280 0.629590790 0.467124060 C11 C 0.777096470 0.925688060 0.028751630 C12 C 1.065206150 0.804829800 0.103076330 C13 C 0.962355160 0.632215420 0.071461160 C14 C 1.115141140 0.634961450 0.367761280 C15 C 1.151472320 0.697903160 0.156793530 C16 C 1.056844410 0.747903310 0.127767400 C17 C 0.894269570 0.561991180 -0.074456960 C18 C 0.951654860 0.730556250 0.127917370 C19 C 0.876239410 0.589034030 -0.000198090 C20 C 1.092280100 0.657189840 0.271568450 C21 C 1.018618630 0.550597680 -0.153423490 C22 C 1.325104050 0.669217810 0.368553190 C23 C 1.084992140 0.623066780 -0.001260310 C24 C 1.067550540 0.649506900 0.071278310 C25 C 0.998621790 0.578801350 -0.075490720 C26 C 0.824373440 0.491374860 -0.220561810 C27 C 1.504042140 0.617250850 0.669689020 C28 C 0.874700600 0.945677290 0.026873550 C29 C 0.922625540 0.505471480 -0.225812920 N1 N 1.272294600 0.607406130 0.565308200 N2 N 0.771284990 0.868842550 0.053557850 N3 N 0.809436560 0.518412410 -0.147594850 H1 H 0.876641220 0.652677410 0.157151160 H2 H 1.196499650 0.595220820 0.564353080 H3 H 0.775712650 0.756560820 0.103738320 H4 H 0.696790170 0.855980950 0.053932260 H5 H 1.144208830 0.819944590 0.102042700 H6 H 1.034252420 0.621661610 0.367830480 H7 H 1.232531300 0.711242370 0.156693300 H8 H 0.795397120 0.575736030 -0.000062670 H9 H 1.408639660 0.681958480 0.372143270 H10 H 1.164342030 0.635006780 -0.004114260 H11 H 0.734837560 0.506452830 -0.146710970 H12 H 0.931836860 0.483272510 -0.284455920 H13 H 0.876572060 0.990911820 0.006941860 H14 H 1.602290460 0.612178630 0.748189440 H15 H 0.698220780 0.953462560 0.010776330 H16 H 1.406555690 0.583808160 0.734272510 H17 H 0.752152670 0.457978150 -0.273657870 O1 O 1.583429330 0.655842100 0.575108080 O2 O 1.109026980 0.564626700 -0.155576960 O3 O 1.069903060 0.923815920 0.050576610 #END data_TH1_01097 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,+y,1/2-z 4 1/2-x,1/2-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,-y,1/2+z 8 1/2+x,1/2+y,1/2-z _cell_length_a 17.8955 _cell_length_b 20.6568 _cell_length_c 17.2962 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.379938250 0.754534690 0.044617790 C2 C 0.126997240 0.748943770 -0.164890820 C3 C 0.379986120 0.957198220 0.104796500 C4 C 0.253947870 0.703225380 0.003702010 C5 C 0.193373470 0.703392320 -0.048429350 C6 C 0.383961130 0.997715980 0.258468150 C7 C 0.378078090 0.870017750 0.011755140 C8 C 0.379893950 1.027846650 0.121299610 C9 C 0.190586600 0.748308440 -0.109553090 C10 C 0.382035540 0.911472060 0.165088790 C11 C 0.076136660 0.658269270 -0.089846060 C12 C 0.249183060 0.793185040 -0.118005620 C13 C 0.446586710 0.748567670 -0.010107890 C14 C 0.382114680 0.844595860 0.148767750 C15 C 0.376116200 0.838063440 -0.067871050 C16 C 0.308346360 0.793095140 -0.067178870 C17 C 0.561848730 0.705681110 -0.059412440 C18 C 0.310462290 0.747726170 -0.006047580 C19 C 0.504281760 0.704778030 -0.003762730 C20 C 0.380151890 0.824606150 0.072842260 C21 C 0.620882300 0.752019180 -0.179602480 C22 C 0.378007330 0.935270550 0.027793860 C23 C 0.500779580 0.794745260 -0.125505690 C24 C 0.444547960 0.793936920 -0.071242140 C25 C 0.560489190 0.750607750 -0.120576270 C26 C 0.677315140 0.661996440 -0.107771980 C27 C 0.382050200 1.044175860 0.203246390 C28 C 0.070041340 0.700119210 -0.149798110 C29 C 0.679374720 0.703900740 -0.167962870 N1 N 0.383977540 0.933197150 0.240810010 N2 N 0.135618860 0.659297600 -0.040246040 N3 N 0.620684500 0.662308200 -0.054705830 H1 H 0.381538530 0.719521670 0.091774710 H2 H 0.385443220 0.900393840 0.283860090 H3 H 0.255562690 0.668359440 0.050683160 H4 H 0.137726030 0.627205190 0.003533600 H5 H 0.245376360 0.827127950 -0.165640050 H6 H 0.383708080 0.809702660 0.195720860 H7 H 0.374515010 0.873026780 -0.114953080 H8 H 0.505861480 0.669911590 0.043219190 H9 H 0.376460060 0.971691110 -0.017298650 H10 H 0.501367090 0.828716330 -0.173270240 H11 H 0.621544510 0.630204610 -0.010892600 H12 H 0.724955790 0.702445160 -0.208987560 H13 H 0.022280220 0.698085350 -0.188038470 H14 H 0.382086380 1.094829960 0.219070070 H15 H 0.034400760 0.621670990 -0.077730620 H16 H 0.385578970 1.008912460 0.319626270 H17 H 0.720253850 0.625920840 -0.098184180 O1 O 0.378103850 1.068471970 0.069540010 O2 O 0.620717420 0.790826610 -0.233346370 O3 O 0.123532180 0.787729900 -0.218537340 #END data_TH1_01098 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,1/2+y,1/2-z 4 1/2-x,-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,1/2-y,1/2+z 8 1/2+x,+y,1/2-z _cell_length_a 17.7057 _cell_length_b 16.271 _cell_length_c 18.7194 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.664718640 0.283445410 0.081303550 C2 C 0.376201940 0.412707300 -0.012972290 C3 C 0.782559890 0.275837300 -0.120286370 C4 C 0.557517700 0.390510720 0.095455340 C5 C 0.487299430 0.420147490 0.070983430 C6 C 0.925634560 0.344939610 -0.136199860 C7 C 0.675200310 0.245633280 -0.045133160 C8 C 0.819870510 0.270938260 -0.191326870 C9 C 0.450269780 0.382005410 0.013298750 C10 C 0.818299450 0.314393770 -0.062084470 C11 C 0.385643700 0.517512320 0.080864420 C12 C 0.484309520 0.313723660 -0.019748310 C13 C 0.646862740 0.193112970 0.095778670 C14 C 0.782396210 0.318671840 0.005045450 C15 C 0.597442510 0.211852730 -0.025423030 C16 C 0.552841530 0.284715820 0.004062300 C17 C 0.642780660 0.066985170 0.162281640 C18 C 0.589427630 0.323581110 0.062046980 C19 C 0.663144860 0.150578970 0.157483210 C20 C 0.711716720 0.284523300 0.012877810 C21 C 0.584611340 -0.060649570 0.109392700 C22 C 0.710329550 0.241512760 -0.110613090 C23 C 0.590471300 0.072583000 0.042593060 C24 C 0.610308600 0.154173400 0.037813200 C25 C 0.606355880 0.027476070 0.104949300 C26 C 0.639308100 -0.058684750 0.229826480 C27 C 0.894417370 0.308772880 -0.194295320 C28 C 0.347091350 0.483692960 0.025715840 C29 C 0.604201540 -0.100318620 0.176695300 N1 N 0.889380370 0.348119370 -0.071767190 N2 N 0.453671730 0.487344160 0.103388210 N3 N 0.658347200 0.022436370 0.223576610 H1 H 0.692922000 0.313459280 0.126040790 H2 H 0.914848840 0.375677080 -0.030048620 H3 H 0.585630600 0.420390230 0.140013830 H4 H 0.480269740 0.514543500 0.144651400 H5 H 0.454370120 0.285743400 -0.064019220 H6 H 0.810467170 0.348562060 0.049622230 H7 H 0.569284400 0.181888630 -0.070096280 H8 H 0.691242630 0.180491990 0.202033250 H9 H 0.684336810 0.212260790 -0.156465180 H10 H 0.562387070 0.040391430 -0.000589850 H11 H 0.684414840 0.050829820 0.264533780 H12 H 0.589877120 -0.164493110 0.183261370 H13 H 0.293382670 0.508982390 0.009153000 H14 H 0.924532130 0.307259260 -0.244545750 H15 H 0.364915400 0.570241780 0.110245030 H16 H 0.980942590 0.373359390 -0.137379460 H17 H 0.654304760 -0.087112370 0.280189970 O1 O 0.789633650 0.237602530 -0.242730230 O2 O 0.552839430 -0.096206080 0.059980670 O3 O 0.343036390 0.380313440 -0.063201330 #END data_TH1_01099 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 15.8361 _cell_length_b 15.8854 _cell_length_c 12.5598 _cell_angle_alpha 90.0 _cell_angle_beta 81.6306 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.720572500 0.971955740 0.300173840 C2 C 0.384919200 1.019204900 0.176492130 C3 C 0.823943270 1.221237070 0.237221680 C4 C 0.556395580 0.957653100 0.346169540 C5 C 0.475923500 0.970145530 0.313223600 C6 C 0.899156700 1.309072840 0.391086910 C7 C 0.753606780 1.095990670 0.185388310 C8 C 0.858271670 1.306928580 0.210009600 C9 C 0.469428800 1.005734780 0.212110150 C10 C 0.829060090 1.184813390 0.338238900 C11 C 0.323020290 0.958904120 0.350310010 C12 C 0.544477460 1.028769570 0.144110790 C13 C 0.766822460 0.920114180 0.207033440 C14 C 0.796307120 1.103504690 0.363170910 C15 C 0.710306990 1.037866070 0.112886130 C16 C 0.623072310 1.016626720 0.176133530 C17 C 0.849813000 0.805839360 0.121453610 C18 C 0.628700540 0.980818610 0.277879030 C19 C 0.810405740 0.846023650 0.215883180 C20 C 0.759158940 1.060140040 0.287129880 C21 C 0.886067690 0.798988880 -0.080540130 C22 C 0.785611870 1.175354750 0.161193740 C23 C 0.799769520 0.916577440 0.013170220 C24 C 0.761272230 0.955887460 0.105247110 C25 C 0.844768130 0.840794740 0.019599150 C26 C 0.933027030 0.690823690 0.037428270 C27 C 0.896285430 1.347699730 0.295543310 C28 C 0.312320690 0.992777210 0.254214580 C29 C 0.930605170 0.721065880 -0.062908730 N1 N 0.866815220 1.230120020 0.412895770 N2 N 0.401955760 0.947557450 0.379979360 N3 N 0.894147270 0.731259520 0.127530660 H1 H 0.724875290 0.944329980 0.378686200 H2 H 0.870409030 1.203935320 0.485125280 H3 H 0.560709990 0.930140200 0.424368410 H4 H 0.406752930 0.922107510 0.452295910 H5 H 0.537315400 1.056015210 0.066801890 H6 H 0.800578650 1.075962160 0.441364830 H7 H 0.706009910 1.065456290 0.034496190 H8 H 0.814684340 0.818526000 0.294100150 H9 H 0.782667810 1.205150590 0.084175870 H10 H 0.797066910 0.941864910 -0.066425180 H11 H 0.897676270 0.706360750 0.200494310 H12 H 0.962013730 0.687611950 -0.132625760 H13 H 0.249016890 1.000947680 0.233078240 H14 H 0.922425820 1.410214470 0.280727380 H15 H 0.269866680 0.938893650 0.409062770 H16 H 0.927135700 1.338361540 0.455574880 H17 H 0.965789540 0.633051290 0.052110530 O1 O 0.854401180 1.339782720 0.122394090 O2 O 0.882417790 0.828478600 -0.170089700 O3 O 0.377919950 1.050164990 0.088659480 #END data_TH1_01100 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,+y,1/2-z 4 1/2-x,1/2-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,-y,1/2+z 8 1/2+x,1/2+y,1/2-z _cell_length_a 10.4448 _cell_length_b 20.6676 _cell_length_c 33.0804 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.352901150 0.191988260 0.433429270 C2 C 0.352724510 0.466363450 0.470168350 C3 C -0.046318560 0.165546320 0.404380420 C4 C 0.450345240 0.305830760 0.422288640 C5 C 0.447276500 0.372242550 0.431995590 C6 C -0.122499980 0.104160360 0.333309160 C7 C 0.123692490 0.203524350 0.447817280 C8 C -0.185600800 0.158088420 0.396320010 C9 C 0.356870980 0.396425940 0.459694370 C10 C 0.045650390 0.142260650 0.376895530 C11 C 0.532683570 0.479377240 0.423180370 C12 C 0.269314930 0.353366690 0.477629070 C13 C 0.364912370 0.160991470 0.475180260 C14 C 0.177478060 0.149588360 0.384850470 C15 C 0.184839340 0.235465780 0.484717060 C16 C 0.272165320 0.288534330 0.468190080 C17 C 0.451212160 0.091033750 0.526335200 C18 C 0.363450510 0.264876220 0.440327380 C19 C 0.453023520 0.114784940 0.486382310 C20 C 0.215059870 0.179916220 0.419965220 C21 C 0.357984820 0.089442110 0.596611780 C22 C -0.004932140 0.196326900 0.440003780 C23 C 0.272007300 0.161356440 0.542044940 C24 C 0.273628360 0.184590930 0.503063030 C25 C 0.360818680 0.114126900 0.554398270 C26 C 0.539118520 0.020579230 0.577101420 C27 C -0.215789670 0.125426410 0.358453530 C28 C 0.448291640 0.505742000 0.449544270 C29 C 0.454806450 0.040718770 0.605551220 N1 N 0.004631640 0.111992170 0.341863320 N2 N 0.533299790 0.414735890 0.414387040 N3 N 0.538485430 0.044549550 0.538577640 H1 H 0.423348270 0.173763340 0.411928210 H2 H 0.070603680 0.095366810 0.322239740 H3 H 0.520497480 0.287657570 0.400872600 H4 H 0.597899640 0.397327130 0.394574430 H5 H 0.200919520 0.373499080 0.498824060 H6 H 0.247683010 0.131442770 0.363442470 H7 H 0.114492300 0.253664310 0.506183120 H8 H 0.523175940 0.096638660 0.464957430 H9 H -0.078109520 0.213710980 0.460546040 H10 H 0.203657100 0.178134950 0.564364560 H11 H 0.603078650 0.028094010 0.518447420 H12 H 0.457740140 0.020816740 0.635774930 H13 H 0.450225370 0.557074980 0.455868870 H14 H -0.315551290 0.118505740 0.350833010 H15 H 0.604362240 0.507853250 0.407577610 H16 H -0.143072170 0.079796480 0.305055430 H17 H 0.611707980 -0.015564300 0.583179430 O1 O -0.267264550 0.178076240 0.419901490 O2 O 0.279904500 0.108949310 0.621522820 O3 O 0.274610520 0.488389640 0.494234920 #END data_TH1_01101 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,1/2+y,1/2-z 4 1/2-x,-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,1/2-y,1/2+z 8 1/2+x,+y,1/2-z _cell_length_a 14.4187 _cell_length_b 31.7413 _cell_length_c 11.5493 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.570458760 0.866043530 0.889701740 C2 C 0.882018390 0.963111550 0.717394310 C3 C 0.539519230 0.922357230 1.227438370 C4 C 0.642870990 0.911800150 0.727528410 C5 C 0.720039910 0.935127980 0.688634030 C6 C 0.368161110 0.951437930 1.305536340 C7 C 0.631141710 0.889686500 1.077134610 C8 C 0.533947850 0.941416750 1.344848900 C9 C 0.800211980 0.938599450 0.757501290 C10 C 0.460359200 0.918950200 1.156746980 C11 C 0.791796070 0.977857300 0.541857430 C12 C 0.802390480 0.918440320 0.865987050 C13 C 0.614283610 0.823321540 0.916462560 C14 C 0.466445200 0.900814600 1.045560170 C15 C 0.717807830 0.871977540 1.018651800 C16 C 0.727137690 0.895660590 0.904090750 C17 C 0.631322110 0.748083920 0.911662670 C18 C 0.647055750 0.892421880 0.834076760 C19 C 0.582601200 0.784725600 0.879045110 C20 C 0.551114400 0.886452810 1.007022610 C21 C 0.763096100 0.712410560 1.016343410 C22 C 0.625069760 0.907394550 1.185632870 C23 C 0.741813960 0.790725100 1.018267680 C24 C 0.694347700 0.826520930 0.986522910 C25 C 0.711147980 0.750831590 0.981396710 C26 C 0.647056660 0.672686680 0.905723320 C27 C 0.441549550 0.955658180 1.377814210 C28 C 0.870938800 0.982438310 0.603761660 C29 C 0.724231730 0.673129590 0.972569860 N1 N 0.376264470 0.933704210 1.198122180 N2 N 0.718090170 0.955009230 0.581924450 N3 N 0.601302170 0.708781210 0.875518240 H1 H 0.508689160 0.863557720 0.835648490 H2 H 0.319712320 0.931233980 1.147394720 H3 H 0.581329130 0.909317170 0.673716200 H4 H 0.660651590 0.952485290 0.532794460 H5 H 0.865118480 0.921720350 0.916931140 H6 H 0.404936490 0.898332050 0.991688580 H7 H 0.779481430 0.874462550 1.072626940 H8 H 0.521068060 0.782260330 0.825211190 H9 H 0.684702670 0.910475320 1.242158630 H10 H 0.803483140 0.791774880 1.071872980 H11 H 0.544167350 0.706889040 0.825627470 H12 H 0.758873590 0.644029050 0.994992600 H13 H 0.928052500 1.000720440 0.569689390 H14 H 0.432903320 0.969830610 1.462288560 H15 H 0.782297000 0.991973180 0.457297720 H16 H 0.299010970 0.961828070 1.328510900 H17 H 0.617174200 0.643819050 0.872409360 O1 O 0.602175730 0.944681100 1.407777580 O2 O 0.832825360 0.714146790 1.077129000 O3 O 0.952543230 0.966522680 0.776180990 #END data_TH1_01102 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 26.6372 _cell_length_b 21.6397 _cell_length_c 11.3858 _cell_angle_alpha 90.0 _cell_angle_beta 68.904 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.376879250 1.201668110 0.581952350 C2 C 0.296460870 1.245111690 1.120646340 C3 C 0.260776720 1.067474000 0.560225290 C4 C 0.346671340 1.278843670 0.768261490 C5 C 0.327104650 1.287527290 0.899801390 C6 C 0.206957710 1.081635040 0.392436400 C7 C 0.325228470 1.105769670 0.647072630 C8 C 0.221279020 1.019392240 0.557795480 C9 C 0.317092510 1.236525470 0.981770300 C10 C 0.271005750 1.119132510 0.479894930 C11 C 0.298444210 1.356365790 1.077503210 C12 C 0.326879000 1.176579650 0.930647020 C13 C 0.427178300 1.162753950 0.561469080 C14 C 0.308551530 1.164440010 0.482987900 C15 C 0.358695450 1.106627070 0.731422190 C16 C 0.345973780 1.168016250 0.802288890 C17 C 0.520138900 1.133558760 0.467909210 C18 C 0.355863680 1.219631780 0.721019080 C19 C 0.477816380 1.174241710 0.474846450 C20 C 0.335128120 1.157421010 0.565893530 C21 C 0.555187910 1.038737410 0.541751600 C22 C 0.288571180 1.061593620 0.643919430 C23 C 0.458685110 1.071450960 0.635749430 C24 C 0.417329080 1.111106090 0.642649130 C25 C 0.510873100 1.081960030 0.548202760 C26 C 0.613390520 1.105164800 0.372863970 C27 C 0.195261010 1.030894050 0.467085410 C28 C 0.287987930 1.309357440 1.161460580 C29 C 0.607203530 1.054747390 0.447259010 N1 N 0.243589940 1.124794630 0.397634880 N2 N 0.317423640 1.346464400 0.950386700 N3 N 0.571538010 1.143779560 0.381839330 H1 H 0.384499410 1.241508900 0.519295640 H2 H 0.250972490 1.161794580 0.340239620 H3 H 0.354265400 1.318515230 0.705817300 H4 H 0.324612950 1.382890310 0.891560470 H5 H 0.318761250 1.138291170 0.996260010 H6 H 0.316154690 1.204132280 0.420594800 H7 H 0.351082600 1.066846480 0.793984880 H8 H 0.485392260 1.213928040 0.412443680 H9 H 0.279792320 1.021294640 0.704517370 H10 H 0.452868720 1.031325970 0.696211170 H11 H 0.578076510 1.180728100 0.324478160 H12 H 0.641108500 1.025079530 0.437872880 H13 H 0.272992180 1.318692390 1.261479400 H14 H 0.166074240 0.997578830 0.460749150 H15 H 0.292406030 1.404377760 1.106042890 H16 H 0.188044140 1.090959580 0.324504230 H17 H 0.651713610 1.117796560 0.302159460 O1 O 0.211790260 0.974027300 0.627103670 O2 O 0.547919310 0.993484680 0.610910740 O3 O 0.287464030 1.201238260 1.193674570 #END data_TH1_01103 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 29.837 _cell_length_b 11.5784 _cell_length_c 39.9767 _cell_angle_alpha 90.0 _cell_angle_beta 25.4517 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.204301390 1.131449750 0.649006230 C2 C -0.014725530 0.701312270 0.820906630 C3 C 0.135655810 1.177632680 0.590480030 C4 C 0.072640330 1.013947510 0.773170940 C5 C 0.020882580 0.907950280 0.813145010 C6 C 0.056045550 1.385211940 0.619727630 C7 C 0.196413650 1.063722680 0.596248890 C8 C 0.113828820 1.187474410 0.568768700 C9 C 0.039389340 0.813516670 0.779311540 C10 C 0.116772040 1.270652320 0.625048440 C11 C -0.100453870 0.793500900 0.926627260 C12 C 0.110398710 0.826255560 0.704871370 C13 C 0.318520030 1.093928980 0.571904720 C14 C 0.137773530 1.260363470 0.645387700 C15 C 0.239874690 0.958228770 0.585191220 C16 C 0.160982020 0.929645250 0.665772140 C17 C 0.499523490 1.097795950 0.465301750 C18 C 0.141695320 1.023798230 0.700406490 C19 C 0.397820270 1.142920620 0.536853890 C20 C 0.177103030 1.157798850 0.630924930 C21 C 0.626813600 0.955783300 0.354675740 C22 C 0.175873190 1.073923040 0.576433240 C23 C 0.437217660 0.955882420 0.467363240 C24 C 0.337907350 0.999814890 0.537197360 C25 C 0.519882750 1.004100830 0.430121040 C26 C 0.680467860 1.103231890 0.359111130 C27 C 0.072426670 1.299156310 0.586347950 C28 C -0.086203170 0.699407310 0.897419160 C29 C 0.705308750 1.013345050 0.322204660 N1 N 0.077188100 1.372604170 0.638803020 N2 N -0.049058630 0.895164600 0.886416710 N3 N 0.581031710 1.145078290 0.428511760 H1 H 0.189385380 1.204064700 0.675758930 H2 H 0.063736910 1.439051840 0.663542250 H3 H 0.057803090 1.086300200 0.799798470 H4 H -0.062186180 0.962849830 0.910516210 H5 H 0.122921840 0.751945310 0.680434020 H6 H 0.122928020 1.332670420 0.672036780 H7 H 0.254761450 0.885726130 0.558481960 H8 H 0.382937650 1.215254870 0.563514570 H9 H 0.189555030 1.003938110 0.549743930 H10 H 0.455448190 0.883837190 0.438777650 H11 H 0.566286550 1.212116610 0.453788780 H12 H 0.784726800 0.982221120 0.267337460 H13 H -0.128035850 0.620194300 0.930667740 H14 H 0.054908240 1.311796420 0.571943860 H15 H -0.153203980 0.793717660 0.983340290 H16 H 0.025345900 1.468748270 0.633217720 H17 H 0.737710640 1.147070080 0.335890790 O1 O 0.129739970 1.107350600 0.538597380 O2 O 0.646153760 0.874151510 0.323058580 O3 O 0.000328410 0.617978950 0.792404870 #END data_TH1_01104 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,1/2+z 3 1/2-x,1/2+y,1/2+z 4 1/2+x,1/2-y,+z _cell_length_a 17.7789 _cell_length_b 14.7686 _cell_length_c 10.4696 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.499978230 0.447726150 0.410334330 C2 C 0.251313550 0.417151910 0.054424680 C3 C 0.686206570 0.427960210 0.147685090 C4 C 0.373956360 0.510264210 0.323073100 C5 C 0.314478910 0.500538890 0.235049930 C6 C 0.802663510 0.554332220 0.149071270 C7 C 0.568530380 0.374679060 0.235108070 C8 C 0.748631030 0.416941540 0.054441680 C9 C 0.313736420 0.428108150 0.147686080 C10 C 0.685503030 0.500393220 0.235045420 C11 C 0.197375080 0.554609150 0.149017570 C12 C 0.373278580 0.365337210 0.149285000 C13 C 0.499964750 0.355438520 0.476235910 C14 C 0.626026560 0.510172870 0.323057300 C15 C 0.499941450 0.313255640 0.249842470 C16 C 0.431376700 0.374723870 0.235123870 C17 C 0.499994640 0.250618920 0.651583160 C18 C 0.431435000 0.447766670 0.322352940 C19 C 0.499988200 0.340472170 0.606058680 C20 C 0.568510630 0.447723760 0.322332980 C21 C 0.499980140 0.082178260 0.612716800 C22 C 0.626628470 0.365239440 0.149279720 C23 C 0.499947160 0.194691030 0.433699040 C24 C 0.499944810 0.282342820 0.389094110 C25 C 0.499973340 0.177221790 0.565831350 C26 C 0.500040600 0.146853620 0.828611670 C27 C 0.806756810 0.486291010 0.062609420 C28 C 0.193246140 0.486574290 0.062550530 C29 C 0.500022520 0.073290250 0.751359410 N1 N 0.744210560 0.562011680 0.233245700 N2 N 0.255815440 0.562217780 0.233230540 N3 N 0.500028150 0.233219380 0.781563150 H1 H 0.499995200 0.504098080 0.477607740 H2 H 0.743593030 0.613786820 0.295840890 H3 H 0.373996390 0.566406520 0.390096140 H4 H 0.256463960 0.613994470 0.295822240 H5 H 0.371055020 0.310349240 0.080806810 H6 H 0.626019640 0.566313010 0.390084140 H7 H 0.499927200 0.256973240 0.182663630 H8 H 0.500010180 0.396638100 0.673042340 H9 H 0.628829190 0.310240870 0.080816220 H10 H 0.499937080 0.136723150 0.370187260 H11 H 0.500044190 0.285839900 0.842748580 H12 H 0.500040130 0.005811950 0.791501900 H13 H 0.146271210 0.482407160 -0.002824610 H14 H 0.853741950 0.482069160 -0.002737230 H15 H 0.154778720 0.606779460 0.156488710 H16 H 0.845298470 0.606455550 0.156562890 H17 H 0.500070710 0.141590720 0.931804290 O1 O 0.750256560 0.354264050 -0.022508700 O2 O 0.499985300 0.017269430 0.539487900 O3 O 0.249656030 0.354480810 -0.022534040 #END data_TH1_01105 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 1/2-x,1/2+y,-z 4 -x,-y,+z _cell_length_a 21.1424 _cell_length_b 11.2134 _cell_length_c 11.1082 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.733491770 0.507940150 0.452303650 C2 C 0.538918000 0.274557550 0.169595300 C3 C 0.616600770 0.724484210 0.683671390 C4 C 0.684871740 0.313182000 0.367780020 C5 C 0.636779100 0.259724210 0.298345170 C6 C 0.632422490 0.723925210 0.932798550 C7 C 0.648298770 0.652114930 0.487959340 C8 C 0.574623700 0.801376310 0.757914920 C9 C 0.589864930 0.329928250 0.243034420 C10 C 0.663409520 0.652746710 0.737273320 C11 C 0.588949730 0.082710110 0.216772790 C12 C 0.591560040 0.454509190 0.257954290 C13 C 0.760959310 0.598398290 0.363752920 C14 C 0.702958320 0.580190210 0.665991670 C15 C 0.647327620 0.639697630 0.351020550 C16 C 0.638460970 0.506838130 0.325694600 C17 C 0.841596370 0.701199220 0.252354350 C18 C 0.685292530 0.435309590 0.380750120 C19 C 0.824020750 0.613108630 0.336528850 C20 C 0.695122780 0.580501890 0.542924660 C21 C 0.813441900 0.866293360 0.107970710 C22 C 0.609743340 0.722878760 0.557673470 C23 C 0.731411660 0.755947500 0.226548650 C24 C 0.714170580 0.670019300 0.308686670 C25 C 0.795475150 0.773114430 0.196870180 C26 C 0.923118180 0.802983900 0.141722790 C27 C 0.586534690 0.794947160 0.886984470 C28 C 0.542469330 0.145019270 0.161234990 C29 C 0.881169370 0.875066440 0.085175880 N1 N 0.670044420 0.654510800 0.861290960 N2 N 0.634980060 0.137144190 0.283525740 N3 N 0.904605360 0.718305360 0.222978990 H1 H 0.769609650 0.452707200 0.494765580 H2 H 0.703568890 0.603111440 0.899453730 H3 H 0.720855780 0.258198510 0.410093770 H4 H 0.668593780 0.087083920 0.323188470 H5 H 0.554765300 0.506048800 0.214232310 H6 H 0.738940750 0.525159150 0.708247540 H7 H 0.611261270 0.694845730 0.308630610 H8 H 0.859985390 0.558082860 0.378846360 H9 H 0.573272940 0.779113680 0.519176090 H10 H 0.697059100 0.812752600 0.182280060 H11 H 0.937527170 0.666748060 0.262789780 H12 H 0.897298360 0.941235240 0.021332910 H13 H 0.506713540 0.099354630 0.109046520 H14 H 0.557536550 0.848831070 0.945933530 H15 H 0.592364550 -0.013534540 0.211574020 H16 H 0.641964690 0.717978630 1.028415710 H17 H 0.973600620 0.808186460 0.125947740 O1 O 0.533525260 0.864528440 0.712882210 O2 O 0.773938130 0.929917360 0.058649590 O3 O 0.497580070 0.334226970 0.120684090 #END data_TH1_01106 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,1/2+z 3 1/2-x,+y,1/2+z 4 1/2+x,-y,+z _cell_length_a 27.1346 _cell_length_b 11.1307 _cell_length_c 13.4082 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.918805610 0.415781020 0.173925760 C2 C 1.062446810 0.141442740 -0.051279030 C3 C 0.784640920 0.262147220 0.057627790 C4 C 0.997227770 0.283175530 0.171665250 C5 C 1.031410240 0.217346990 0.114333350 C6 C 0.710747830 0.177568720 0.183838490 C7 C 0.864673820 0.353763170 0.036793480 C8 C 0.739353640 0.210316150 0.012364670 C9 C 1.026624850 0.210581840 0.009959290 C10 C 0.790365630 0.268708190 0.161816630 C11 C 1.103985350 0.093701110 0.106380140 C12 C 0.987177850 0.270507990 -0.036597000 C13 C 0.920814930 0.539038690 0.123977380 C14 C 0.833463870 0.318054220 0.203925630 C15 C 0.909133370 0.404672310 -0.018879970 C16 C 0.953779540 0.334794650 0.019239410 C17 C 0.928008480 0.753752830 0.114274990 C18 C 0.959011040 0.340872550 0.123998360 C19 C 0.926981210 0.647600440 0.171624430 C20 C 0.869955840 0.359825670 0.141542140 C21 C 0.923845060 0.860404370 -0.051353990 C22 C 0.822583010 0.305576410 -0.004173080 C23 C 0.916576370 0.636770160 -0.036635370 C24 C 0.915562090 0.533073540 0.019217880 C25 C 0.922820810 0.749063410 0.009901840 C26 C 0.935288400 0.968870660 0.106284180 C27 C 0.702924070 0.168609730 0.084349340 C28 C 1.101503140 0.083597450 0.005838970 C29 C 0.930514290 0.970634320 0.005742900 N1 N 0.752964240 0.225893310 0.222444940 N2 N 1.070260880 0.158257110 0.159943330 N3 N 0.934143270 0.864390880 0.159867060 H1 H 0.922858990 0.420432940 0.254749540 H2 H 0.757138120 0.230678780 0.296974610 H3 H 1.001250790 0.287829260 0.252173850 H4 H 1.073612100 0.163213600 0.234635230 H5 H 0.984517370 0.263541900 -0.117056240 H6 H 0.837517530 0.322706040 0.284428090 H7 H 0.905084050 0.400019040 -0.099580790 H8 H 0.931014330 0.652203390 0.252132980 H9 H 0.817048780 0.299240900 -0.084066980 H10 H 0.912682010 0.636200040 -0.117095170 H11 H 0.937847580 0.867535500 0.234558400 H12 H 0.931570180 1.054781440 -0.034537880 H13 H 1.128751230 0.031860330 -0.034426140 H14 H 0.669129980 0.129915980 0.056107400 H15 H 1.132726760 0.051389140 0.150075920 H16 H 0.684117560 0.147082320 0.238440290 H17 H 0.940271440 1.049826950 0.149965490 O1 O 0.733672740 0.203771150 -0.078295680 O2 O 0.919369860 0.858197850 -0.142434140 O3 O 1.058898480 0.134432930 -0.142359000 #END data_TH1_01107 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 11.5252 _cell_length_b 22.1796 _cell_length_c 25.5855 _cell_angle_alpha 90.0 _cell_angle_beta 116.965 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.305504970 1.149492210 0.840806270 C2 C 0.366997050 1.198882340 1.074583160 C3 C 0.681843640 1.072208950 0.884369140 C4 C 0.217927620 1.139920490 0.917477500 C5 C 0.236318220 1.152801760 0.974692750 C6 C 0.706009920 0.962373020 0.837248380 C7 C 0.544167550 1.150200970 0.892104090 C8 C 0.814649040 1.048256240 0.901308910 C9 C 0.346566660 1.185029040 1.014139200 C10 C 0.570295100 1.040418230 0.845427840 C11 C 0.161181180 1.145684630 1.048154170 C12 C 0.438489950 1.204285410 0.995707620 C13 C 0.314366250 1.212211550 0.818199310 C14 C 0.444833000 1.063562120 0.829661020 C15 C 0.510120460 1.209127490 0.912875760 C16 C 0.420703960 1.191752030 0.939883110 C17 C 0.249360440 1.295875650 0.751368810 C18 C 0.309555020 1.159353630 0.900701270 C19 C 0.226784770 1.237124180 0.765756570 C20 C 0.432950300 1.117824580 0.852951060 C21 C 0.384489710 1.390643310 0.775250280 C22 C 0.666543100 1.127544230 0.907441270 C23 C 0.447390450 1.301977850 0.843220510 C24 C 0.425517790 1.244640380 0.857334550 C25 C 0.359661750 1.328655170 0.789949800 C26 C 0.182448480 1.379119760 0.683794630 C27 C 0.817171120 0.990651180 0.874433090 C28 C 0.264943160 1.176450810 1.088205530 C29 C 0.286504830 1.413048850 0.718903120 N1 N 0.585659810 0.985973100 0.822795120 N2 N 0.146038280 1.133897320 0.992960060 N3 N 0.163203080 1.322243080 0.698973300 H1 H 0.219733940 1.124490920 0.810596060 H2 H 0.505709600 0.963302410 0.794938420 H3 H 0.132509090 1.115016940 0.887372610 H4 H 0.067229010 1.110841490 0.964663600 H5 H 0.522304050 1.228988280 1.027114360 H6 H 0.359370760 1.038674570 0.799571050 H7 H 0.595766880 1.234086740 0.943042040 H8 H 0.141364560 1.212207260 0.735672980 H9 H 0.754334270 1.150914050 0.937300970 H10 H 0.531361480 1.328386220 0.871963980 H11 H 0.084344200 1.298706050 0.671432940 H12 H 0.299020030 1.457903510 0.705656290 H13 H 0.274156710 1.185060290 1.131530850 H14 H 0.910951800 0.970814280 0.885011420 H15 H 0.084405240 1.128680990 1.057470010 H16 H 0.705947290 0.919563410 0.816861440 H17 H 0.108664500 1.394997240 0.641791580 O1 O 0.913102310 1.075289190 0.935206280 O2 O 0.480108800 1.419947250 0.808294390 O3 O 0.462498120 1.226905680 1.109627540 #END data_TH1_01108 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,+y,1/2-z 4 1/2-x,1/2-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,-y,1/2+z 8 1/2+x,1/2+y,1/2-z _cell_length_a 6.9265 _cell_length_b 28.9349 _cell_length_c 31.8619 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.787931740 0.129289170 0.904139400 C2 C 1.184731420 0.282003490 0.823786970 C3 C 1.080556400 0.128657420 1.023654470 C4 C 0.771110840 0.206872000 0.863766240 C5 C 0.872772450 0.243397220 0.844538110 C6 C 0.876029420 0.128574890 1.099001660 C7 C 1.079384730 0.128912970 0.947847470 C8 C 1.190874510 0.128425650 1.063691790 C9 C 1.075957550 0.243674840 0.843972510 C10 C 0.877354160 0.128827670 1.023523160 C11 C 0.868551290 0.315509350 0.807019190 C12 C 1.176671950 0.206935630 0.862897550 C13 C 0.872444350 0.087174390 0.881811910 C14 C 0.774223820 0.129039760 0.985369720 C15 C 1.163493180 0.128985170 0.903524780 C16 C 1.077691740 0.171259090 0.881680270 C17 C 0.869541560 0.015406780 0.843966250 C18 C 0.873640670 0.171400060 0.882026150 C19 C 0.768916910 0.051980330 0.863375510 C20 C 0.875333750 0.129079570 0.948156510 C21 C 1.180398470 -0.023582940 0.823027610 C22 C 1.179799940 0.128704040 0.985116150 C23 C 1.174462150 0.051262770 0.862505580 C24 C 1.076495590 0.086985650 0.881465570 C25 C 1.072712850 0.014801280 0.843400140 C26 C 0.863278250 -0.056463990 0.806080370 C27 C 1.071279310 0.128402330 1.101328460 C28 C 1.063699810 0.317877900 0.805380650 C29 C 1.058354800 -0.059141140 0.804432510 N1 N 0.780086250 0.128782880 1.061498350 N2 N 0.774052680 0.279604870 0.825897380 N3 N 0.769797510 -0.020524730 0.825142890 H1 H 0.630498020 0.129417820 0.904398690 H2 H 0.634688290 0.128904250 1.061330520 H3 H 0.614295400 0.206987340 0.864032670 H4 H 0.628670430 0.279336720 0.826341040 H5 H 1.333025510 0.208171280 0.861935340 H6 H 0.617407620 0.129168080 0.985612700 H7 H 1.320688970 0.128858820 0.903268750 H8 H 0.612101760 0.052117390 0.863641750 H9 H 1.336207970 0.128567460 0.986285050 H10 H 1.330777340 0.049779550 0.861537290 H11 H 0.624426000 -0.020021240 0.825585530 H12 H 1.128063110 -0.088028470 0.789121540 H13 H 1.134225680 0.346745170 0.790216050 H14 H 1.142965170 0.128243250 1.131484560 H15 H 0.776266410 0.341822580 0.793519310 H16 H 0.784797780 0.128560310 1.126613320 H17 H 0.770251350 -0.082542390 0.792446130 O1 O 1.368055070 0.128287230 1.064464720 O2 O 1.357509300 -0.024746040 0.822214220 O3 O 1.361871420 0.282882310 0.822977950 #END data_TH1_01109 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,1/2+z 3 1/2-x,1/2+y,1/2+z 4 1/2+x,1/2-y,+z _cell_length_a 11.3046 _cell_length_b 14.6557 _cell_length_c 16.3942 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.812781690 0.338613580 0.063914430 C2 C 0.978018410 0.703038490 0.141540890 C3 C 0.467669070 0.402999110 -0.032494510 C4 C 0.975490830 0.462397400 0.052779190 C5 C 1.012566290 0.551455980 0.072904750 C6 C 0.392283960 0.334923290 -0.182510420 C7 C 0.619160390 0.413688420 0.070961220 C8 C 0.347555030 0.427985010 -0.061964040 C9 C 0.939859640 0.608994240 0.119931950 C10 C 0.542208570 0.346262780 -0.078931790 C11 C 1.159624700 0.669713230 0.065155340 C12 C 0.829367240 0.576431710 0.146685520 C13 C 0.784983860 0.298767790 0.147858660 C14 C 0.655933910 0.322999070 -0.050385030 C15 C 0.676732650 0.443611400 0.150907230 C16 C 0.793034130 0.489531850 0.127098760 C17 C 0.790794910 0.189608380 0.257023930 C18 C 0.866905110 0.432444160 0.079836740 C19 C 0.824828290 0.216566750 0.177868970 C20 C 0.693129820 0.356646490 0.023729030 C21 C 0.680754400 0.218035280 0.388314240 C22 C 0.508188600 0.436319080 0.043003860 C23 C 0.677945160 0.329359770 0.272404110 C24 C 0.711066780 0.355779960 0.195159910 C25 C 0.717226350 0.245744450 0.304761690 C26 C 0.797810190 0.079348200 0.365558930 C27 C 0.316274760 0.389116930 -0.140900250 C28 C 1.094038850 0.728457440 0.110127060 C29 C 0.727309800 0.130083660 0.414600800 N1 N 0.502090600 0.313578970 -0.153207690 N2 N 1.121243140 0.583696760 0.046646800 N3 N 0.829304480 0.107355520 0.289025540 H1 H 0.869810790 0.294600610 0.027444210 H2 H 0.555572640 0.272991870 -0.186333460 H3 H 1.032267120 0.418535900 0.016451330 H4 H 1.173120050 0.542411650 0.013000770 H5 H 0.775471450 0.622400310 0.182770860 H6 H 0.712769890 0.279161160 -0.086691390 H7 H 0.619786120 0.487560770 0.187316730 H8 H 0.881626190 0.172739750 0.141523900 H9 H 0.448684500 0.479831670 0.077287850 H10 H 0.621403170 0.371013140 0.310684180 H11 H 0.881937940 0.067295460 0.254760380 H12 H 0.703953450 0.106046590 0.474859670 H13 H 1.126859000 0.796083210 0.123742580 H14 H 0.229979980 0.404760060 -0.165718080 H15 H 1.246002270 0.687372340 0.041309790 H16 H 0.370611690 0.305432210 -0.241221760 H17 H 0.833230950 0.013856190 0.384027650 O1 O 0.281260850 0.477379500 -0.022384250 O2 O 0.616634370 0.266009690 0.430880220 O3 O 0.915886020 0.754253870 0.182458940 #END data_TH1_01110 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,1/2+y,1/2-z 4 1/2-x,-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,1/2-y,1/2+z 8 1/2+x,+y,1/2-z _cell_length_a 36.0824 _cell_length_b 11.4281 _cell_length_c 12.3348 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.413419030 0.285492260 0.209768680 C2 C 0.272532510 0.109701050 0.052653160 C3 C 0.376960650 0.606861450 0.359043460 C4 C 0.366083760 0.115713860 0.196707540 C5 C 0.331637320 0.076166000 0.157071920 C6 C 0.396971180 0.664346430 0.570721160 C7 C 0.379697890 0.471819160 0.208622320 C8 C 0.363395510 0.719116130 0.405327930 C9 C 0.308911850 0.150437100 0.094892880 C10 C 0.399420960 0.530818290 0.420199210 C11 C 0.286372050 -0.077380700 0.141504400 C12 C 0.321034200 0.265002930 0.072721700 C13 C 0.432361820 0.327318700 0.106008810 C14 C 0.412131770 0.424598990 0.375483290 C15 C 0.371931950 0.424504950 0.095040880 C16 C 0.354644740 0.303753040 0.111342800 C17 C 0.480951060 0.344286730 -0.026097220 C18 C 0.377200980 0.228274170 0.173681420 C19 C 0.467524170 0.297865590 0.072261750 C20 C 0.402238730 0.396244680 0.270908110 C21 C 0.472664810 0.469087710 -0.192842200 C22 C 0.367318910 0.575456950 0.252397440 C23 C 0.422986730 0.448072840 -0.052348870 C24 C 0.409836790 0.402853480 0.043630890 C25 C 0.458804030 0.419598880 -0.088981980 C26 C 0.529982360 0.360055420 -0.157352680 C27 C 0.375315180 0.741323010 0.516334430 C28 C 0.263212440 -0.010480120 0.081290470 C29 C 0.510127190 0.432895580 -0.221613610 N1 N 0.408862720 0.561958050 0.525129330 N2 N 0.319630310 -0.036523660 0.178781150 N3 N 0.516189140 0.316430210 -0.062347850 H1 H 0.430809390 0.227220250 0.257866290 H2 H 0.424936810 0.507416270 0.568740790 H3 H 0.383413880 0.057700310 0.244622290 H4 H 0.335934720 -0.089514360 0.223293090 H5 H 0.302898290 0.320010020 0.024644960 H6 H 0.429454370 0.366528240 0.423361950 H7 H 0.354566400 0.482691490 0.047023330 H8 H 0.484840080 0.239826080 0.120193450 H9 H 0.349995400 0.635887020 0.207447200 H10 H 0.406631410 0.506278720 -0.102608560 H11 H 0.531988340 0.262526740 -0.017221800 H12 H 0.521816530 0.465960090 -0.296317080 H13 H 0.237077630 -0.045333660 0.052990690 H14 H 0.366354480 0.821610900 0.554647940 H15 H 0.279925770 -0.166836130 0.163569610 H16 H 0.406102070 0.679335850 0.653214840 H17 H 0.557848050 0.332208380 -0.177385250 O1 O 0.343780770 0.786575980 0.353323110 O2 O 0.453785250 0.534926230 -0.248807880 O3 O 0.252315650 0.173136980 -0.001673560 #END data_TH1_01111 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 29.6847 _cell_length_b 11.6184 _cell_length_c 18.0949 _cell_angle_alpha 90.0 _cell_angle_beta 70.9044 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.076327450 0.721764120 0.588762740 C2 C 0.264196660 0.912119510 0.433508780 C3 C -0.007305900 1.033224500 0.627968760 C4 C 0.155082060 0.718631550 0.471819920 C5 C 0.200528310 0.767254370 0.435864770 C6 C -0.088872280 1.050835570 0.584481710 C7 C 0.059418160 0.920419600 0.635430780 C8 C -0.034417650 1.143201570 0.643272880 C9 C 0.216343330 0.860144850 0.470874030 C10 C -0.022252440 0.939664530 0.592347630 C11 C 0.274574610 0.769605780 0.329154300 C12 C 0.186138890 0.904020890 0.542419310 C13 C 0.078108200 0.692506580 0.670068300 C14 C 0.003727560 0.835773860 0.578124650 C15 C 0.104711870 0.893419930 0.654673100 C16 C 0.141771240 0.856676740 0.577594480 C17 C 0.070003870 0.575341650 0.783021900 C18 C 0.126324950 0.763409880 0.541819490 C19 C 0.066408670 0.588247490 0.707671210 C20 C 0.044018970 0.827119430 0.599620660 C21 C 0.089242080 0.654899240 0.898818780 C22 C 0.034015480 1.021750710 0.649270290 C23 C 0.097017280 0.772978090 0.779459210 C24 C 0.093527500 0.785733140 0.705916190 C25 C 0.085311710 0.667490670 0.819375450 C26 C 0.061625000 0.456484910 0.895552010 C27 C -0.076451070 1.143991770 0.618488620 C28 C 0.291933100 0.858944770 0.359690030 C29 C 0.076091840 0.541581350 0.933770350 N1 N -0.062930170 0.951213400 0.571447120 N2 N 0.230326610 0.724276030 0.365447070 N3 N 0.058503840 0.471636210 0.822449080 H1 H 0.064428080 0.649810180 0.561131400 H2 H -0.073560200 0.884158140 0.545967530 H3 H 0.143214910 0.646961700 0.444315720 H4 H 0.218936540 0.657811440 0.340499230 H5 H 0.199358460 0.975569240 0.567856920 H6 H -0.008111600 0.764079640 0.550603050 H7 H 0.116591940 0.965271100 0.682259190 H8 H 0.054554150 0.516595530 0.680133970 H9 H 0.044577820 1.095345130 0.676583420 H10 H 0.108679680 0.842238980 0.809036750 H11 H 0.047558140 0.405816650 0.796326560 H12 H 0.078185700 0.526920910 0.991582690 H13 H 0.327090040 0.892901530 0.329560150 H14 H -0.097713650 1.221590800 0.628006440 H15 H 0.294656190 0.728988900 0.274398390 H16 H -0.119968640 1.049810420 0.565687260 H17 H 0.051715010 0.371762810 0.920572320 O1 O -0.021958420 1.225765740 0.674247160 O2 O 0.102503310 0.734225570 0.931512040 O3 O 0.278627570 0.993163660 0.463092930 #END data_TH1_01112 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 1/2-x,1/2+y,-z 4 -x,-y,+z _cell_length_a 26.3781 _cell_length_b 6.9285 _cell_length_c 17.1932 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.314489570 0.770198480 0.250048770 C2 C 0.120736320 0.374587540 0.250007760 C3 C 0.386811380 0.481190320 0.057494680 C4 C 0.216411570 0.787565030 0.250034590 C5 C 0.170062320 0.686189650 0.250018300 C6 C 0.432255970 0.687877040 -0.062869380 C7 C 0.341005330 0.480125210 0.179137340 C8 C 0.411053470 0.372087310 -0.007034630 C9 C 0.169379690 0.483060600 0.250018910 C10 C 0.386649020 0.684325980 0.058239280 C11 C 0.078900260 0.690921950 0.249955330 C12 C 0.215672150 0.382112450 0.250028200 C13 C 0.341108430 0.684105750 0.320923000 C14 C 0.363555170 0.786298850 0.119732980 C15 C 0.314264240 0.394734990 0.250041650 C16 C 0.260945140 0.480813210 0.250040870 C17 C 0.386648040 0.684273750 0.441862810 C18 C 0.261097770 0.684810870 0.250045780 C19 C 0.363553780 0.786262270 0.380373060 C20 C 0.341111440 0.684122260 0.179180010 C21 C 0.411040730 0.372022220 0.507134590 C22 C 0.363565430 0.380840490 0.119072210 C23 C 0.363556890 0.380807940 0.381022890 C24 C 0.341000980 0.480106840 0.320958810 C25 C 0.386805360 0.481138610 0.442603790 C26 C 0.432262910 0.687797670 0.562964810 C27 C 0.433743180 0.492756020 -0.067114650 C28 C 0.075586340 0.495842140 0.249956410 C29 C 0.433744320 0.492676030 0.567206320 N1 N 0.409554000 0.782684230 -0.002441180 N2 N 0.124445760 0.785140280 0.249990490 N3 N 0.409561000 0.782620100 0.502539800 H1 H 0.314583870 0.927591210 0.250048110 H2 H 0.409393850 0.928032350 -0.001789250 H3 H 0.216522580 0.944339580 0.250031510 H4 H 0.125023750 0.930482010 0.249985610 H5 H 0.213857670 0.225809420 0.250019910 H6 H 0.363639740 0.943073780 0.119756750 H7 H 0.314169800 0.237580240 0.250035950 H8 H 0.363644000 0.943037030 0.380352110 H9 H 0.364337500 0.224515160 0.116787250 H10 H 0.364325720 0.224481940 0.383301240 H11 H 0.409404190 0.927968430 0.501890380 H12 H 0.452000500 0.421887850 0.615774990 H13 H 0.038977880 0.425540220 0.249924580 H14 H 0.451991990 0.421981980 -0.115693090 H15 H 0.045785400 0.783369260 0.249928040 H16 H 0.448900930 0.779895140 -0.106936790 H17 H 0.448917140 0.779804190 0.607027620 O1 O 0.411581250 0.194984510 -0.008750690 O2 O 0.411590060 0.194919170 0.508826700 O3 O 0.119345410 0.197501380 0.249982860 #END data_TH1_01113 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,+z 3 1/4-x,1/4+y,1/4+z 4 1/4+x,1/4-y,1/4+z 5 +x,1/2+y,1/2+z 6 -x,1/2-y,1/2+z 7 1/4-x,3/4+y,3/4+z 8 1/4+x,3/4-y,3/4+z 9 1/2+x,+y,1/2+z 10 1/2-x,-y,1/2+z 11 3/4-x,1/4+y,3/4+z 12 3/4+x,1/4-y,3/4+z 13 1/2+x,1/2+y,+z 14 1/2-x,1/2-y,+z 15 3/4-x,3/4+y,1/4+z 16 3/4+x,3/4-y,1/4+z _cell_length_a 23.2775 _cell_length_b 48.3886 _cell_length_c 12.1514 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.689878580 0.651783380 0.804015100 C2 C 0.733565880 0.584889600 0.416947420 C3 C 0.529126150 0.689231250 0.709331810 C4 C 0.714973080 0.604176740 0.719296340 C5 C 0.725327090 0.588599630 0.623258840 C6 C 0.433876530 0.688286760 0.848319050 C7 C 0.628197980 0.677117260 0.675186280 C8 C 0.475085460 0.702557160 0.671346330 C9 C 0.722723550 0.601105880 0.518800900 C10 C 0.532479890 0.676382330 0.813048730 C11 C 0.748460250 0.545066690 0.538679080 C12 C 0.709612880 0.629434540 0.511388690 C13 C 0.732917660 0.675402200 0.791310470 C14 C 0.583949070 0.663813190 0.848233870 C15 C 0.684797490 0.675390760 0.611923530 C16 C 0.699492590 0.644669930 0.605032040 C17 C 0.808340630 0.706471370 0.844904790 C18 C 0.702246340 0.631857920 0.709428570 C19 C 0.771373520 0.684255900 0.869876150 C20 C 0.630990650 0.664286200 0.779541230 C21 C 0.844823600 0.742879660 0.714034500 C22 C 0.577928140 0.689375550 0.640984280 C23 C 0.766296920 0.709917400 0.662730710 C24 C 0.730181730 0.688238910 0.686959780 C25 C 0.806056450 0.719434380 0.741306790 C26 C 0.883907010 0.737376980 0.900299410 C27 C 0.427779140 0.700983160 0.749671230 C28 C 0.746634260 0.555816820 0.435823700 C29 C 0.883913880 0.750736260 0.802351100 N1 N 0.484382180 0.676272490 0.880127670 N2 N 0.738225750 0.560716190 0.630293660 N3 N 0.847508110 0.715883710 0.922071520 H1 H 0.692005960 0.641886900 0.884538650 H2 H 0.486878690 0.667067290 0.954307380 H3 H 0.717086030 0.594327030 0.799519720 H4 H 0.740062710 0.551809910 0.705119910 H5 H 0.707930100 0.638445780 0.429779790 H6 H 0.586088040 0.653953050 0.928434430 H7 H 0.682668830 0.685271650 0.531520960 H8 H 0.773478900 0.674394940 0.950078310 H9 H 0.573952110 0.699436180 0.561642990 H10 H 0.765603140 0.720334440 0.583765290 H11 H 0.849067990 0.706578000 0.996146360 H12 H 0.913242760 0.767673500 0.787633550 H13 H 0.754932180 0.542894940 0.364959910 H14 H 0.387252200 0.710297120 0.726879800 H15 H 0.758100640 0.523522360 0.554320470 H16 H 0.399225680 0.686911770 0.907564970 H17 H 0.912627550 0.742918860 0.966872920 O1 O 0.471296410 0.713858910 0.581201150 O2 O 0.843479860 0.754458930 0.624193030 O3 O 0.731479630 0.595413090 0.325120360 #END data_TH1_01114 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 11.4676 _cell_length_b 9.1387 _cell_length_c 41.9221 _cell_angle_alpha 90.0 _cell_angle_beta 46.7163 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.997929950 0.377643900 0.135356030 C2 C 1.567157640 0.261692950 -0.046568210 C3 C 1.203160240 0.370087440 0.191288990 C4 C 1.183939580 0.448762580 0.053520570 C5 C 1.323278270 0.417012580 0.009683810 C6 C 1.149207940 0.596280070 0.244704270 C7 C 1.159921700 0.265386500 0.147201300 C8 C 1.277675490 0.360244400 0.209460700 C9 C 1.419952660 0.296261720 -0.000463390 C10 C 1.107331930 0.490554250 0.200691110 C11 C 1.501580860 0.476364370 -0.066916490 C12 C 1.375679960 0.207362070 0.033791870 C13 C 0.907326320 0.232638400 0.150565420 C14 C 1.037244020 0.498737710 0.183286690 C15 C 1.174580280 0.153815220 0.117473770 C16 C 1.239730830 0.238187100 0.076595760 C17 C 0.683468580 0.072864310 0.183548060 C18 C 1.143691850 0.359778360 0.086337000 C19 C 0.749266270 0.214952140 0.171638770 C20 C 1.063933380 0.386965100 0.156901620 C21 C 0.709593250 -0.199573910 0.186474570 C22 C 1.228226170 0.257581860 0.164218740 C23 C 0.938812520 -0.027623750 0.152506440 C24 C 1.003231460 0.110974070 0.140860370 C25 C 0.777665060 -0.049216470 0.174075360 C26 C 0.457707770 -0.085131080 0.216745030 C27 C 1.242520740 0.483584960 0.236952750 C28 C 1.599685980 0.362044270 -0.078901910 C29 C 0.541654750 -0.207062690 0.208609400 N1 N 1.082884320 0.601106280 0.227340070 N2 N 1.367170950 0.504322220 -0.024095170 N3 N 0.524915210 0.051279760 0.204781120 H1 H 0.923883200 0.471476020 0.142852230 H2 H 1.014272440 0.687200530 0.234025100 H3 H 1.110152550 0.542218230 0.061001840 H4 H 1.297826650 0.590670540 -0.016759020 H5 H 1.452630270 0.115255110 0.024897760 H6 H 0.963479460 0.592180710 0.190744490 H7 H 1.248522610 0.060132070 0.109988960 H8 H 0.675540000 0.308440230 0.179103320 H9 H 1.302582570 0.166338310 0.157605090 H10 H 1.008133350 -0.123833890 0.145686140 H11 H 0.457734560 0.138788850 0.211527120 H12 H 0.485069640 -0.313474670 0.218488980 H13 H 1.705178050 0.342814630 -0.113064760 H14 H 1.293287580 0.482952200 0.251167170 H15 H 1.523777880 0.552051180 -0.090466220 H16 H 1.121770400 0.688840110 0.265036660 H17 H 0.332876660 -0.088533020 0.233147140 O1 O 1.361637250 0.256138350 0.201636670 O2 O 0.789746540 -0.307404020 0.178516420 O3 O 1.653040920 0.156943950 -0.056083970 #END data_TH1_01115 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 36.1116 _cell_length_b 17.6306 _cell_length_c 13.5286 _cell_angle_alpha 90.0 _cell_angle_beta 47.6603 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.084255740 0.765783060 0.272372230 C2 C 0.062940620 0.509606520 0.576291680 C3 C 0.217917780 0.867463300 0.152773110 C4 C 0.072136020 0.621273510 0.318874460 C5 C 0.067082240 0.560449960 0.394893770 C6 C 0.299138160 0.904966940 -0.113188170 C7 C 0.134583420 0.815573390 0.318979990 C8 C 0.262786290 0.902381530 0.118732190 C9 C 0.068235670 0.573298100 0.495476860 C10 C 0.216184570 0.853471680 0.053518730 C11 C 0.055918480 0.426902010 0.443687730 C12 C 0.074519520 0.647828450 0.519283060 C13 C 0.042757030 0.819275300 0.381433100 C14 C 0.173439920 0.820343710 0.086939320 C15 C 0.086520040 0.791045080 0.457698310 C16 C 0.079459950 0.707261080 0.445183400 C17 C -0.028938050 0.900700730 0.494919170 C18 C 0.078232760 0.693579940 0.344475860 C19 C 0.006899520 0.852430910 0.386834910 C20 C 0.133326400 0.801828940 0.218342320 C21 C -0.065752100 0.965665440 0.710343580 C22 C 0.176333470 0.847914030 0.286176820 C23 C 0.008954750 0.880151850 0.587582340 C24 C 0.043963750 0.833027570 0.482162740 C25 C -0.028154710 0.914867870 0.595885350 C26 C -0.100747970 0.982027390 0.606894180 C27 C 0.303221760 0.919917360 -0.022658990 C28 C 0.056699980 0.435356370 0.541778720 C29 C -0.102087850 0.998014170 0.707191290 N1 N 0.257166010 0.872768890 -0.077678940 N2 N 0.060905250 0.487041180 0.371671970 N3 N -0.065498980 0.934950440 0.503349460 H1 H 0.083308860 0.755192660 0.194680200 H2 H 0.255844350 0.862707950 -0.148535890 H3 H 0.071196500 0.610749350 0.241475200 H4 H 0.060093790 0.477978500 0.299647920 H5 H 0.075254600 0.655829760 0.597393390 H6 H 0.172480000 0.809784200 0.009585600 H7 H 0.087469500 0.801618300 0.535265700 H8 H 0.005968880 0.841874190 0.309426650 H9 H 0.178840490 0.859416350 0.360226020 H10 H 0.008545580 0.892211270 0.666883970 H11 H -0.065988730 0.924734160 0.430993270 H12 H -0.130452430 1.035496610 0.787736210 H13 H 0.052660920 0.386647390 0.596981440 H14 H 0.336930000 0.945428540 -0.053888540 H15 H 0.051313300 0.372205650 0.416652960 H16 H 0.328775660 0.917593550 -0.218628530 H17 H -0.127421600 1.005517820 0.602851680 O1 O 0.265026430 0.915013120 0.203822210 O2 O -0.065687040 0.978748130 0.799342860 O3 O 0.063864850 0.519641340 0.664396860 #END data_TH1_01116 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 6.9207 _cell_length_b 35.5155 _cell_length_c 26.379 _cell_angle_alpha 90.0 _cell_angle_beta 100.5855 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.280062300 0.374335740 0.562710690 C2 C 0.744073400 0.248368640 0.657545720 C3 C 0.446091990 0.373489600 0.412889010 C4 C 0.298567540 0.311258040 0.612637660 C5 C 0.416263730 0.281101660 0.635260800 C6 C 0.164660790 0.374332890 0.322529610 C7 C 0.523839610 0.373369880 0.505977940 C8 C 0.513910070 0.373170940 0.362569630 C9 C 0.618480650 0.280022760 0.633817730 C10 C 0.244544190 0.374204570 0.415188940 C11 C 0.444783950 0.222423900 0.681538060 C12 C 0.701968410 0.309503740 0.609436580 C13 C 0.390897930 0.408308730 0.589137540 C14 C 0.181899830 0.374506990 0.463119590 C15 C 0.653457630 0.373006620 0.559512500 C16 C 0.587322360 0.338958080 0.587334070 C17 C 0.433749450 0.466818830 0.635468840 C18 C 0.384437860 0.339699920 0.589056980 C19 C 0.310450310 0.437430170 0.612781720 C20 C 0.320991300 0.374090870 0.507746130 C21 C 0.767500490 0.497294170 0.657815840 C22 C 0.584710300 0.373077240 0.459162190 C23 C 0.713905600 0.436312230 0.609580530 C24 C 0.593787270 0.407605800 0.587415060 C25 C 0.636031060 0.466459300 0.634024510 C26 C 0.473316760 0.525427100 0.681884650 C27 C 0.356030380 0.373650790 0.317617720 C28 C 0.639957790 0.219676800 0.681501770 C29 C 0.668873650 0.526790160 0.681848880 N1 N 0.108472790 0.374607760 0.369586380 N2 N 0.334506390 0.252044950 0.659270650 N3 N 0.357524590 0.496525460 0.659546610 H1 H 0.123534780 0.374891920 0.564049340 H2 H -0.035664400 0.375119780 0.371322780 H3 H 0.142647380 0.311822440 0.613961000 H4 H 0.189782440 0.252873500 0.660255170 H5 H 0.858035560 0.307841630 0.608975510 H6 H 0.026002180 0.375060860 0.464471760 H7 H 0.809745430 0.372449580 0.558172360 H8 H 0.154528720 0.437976880 0.614105330 H9 H 0.738733480 0.372530280 0.456080770 H10 H 0.870180660 0.436864870 0.609121040 H11 H 0.212744340 0.496725450 0.660534070 H12 H 0.756544840 0.550043570 0.699847260 H13 H 0.723197060 0.195884290 0.699445610 H14 H 0.395789920 0.373446070 0.279837260 H15 H 0.364932290 0.201393700 0.699145330 H16 H 0.045368330 0.374697530 0.289587960 H17 H 0.397486760 0.547074240 0.699543330 O1 O 0.688961570 0.372538640 0.359755800 O2 O 0.944224810 0.497498550 0.656948050 O3 O 0.920642140 0.246909690 0.656677000 #END data_TH1_01117 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 1/2-x,1/2+y,-z 4 -x,-y,+z _cell_length_a 12.0853 _cell_length_b 13.4977 _cell_length_c 17.9307 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.040853150 0.138457920 0.749987840 C2 C 0.286931920 0.308121470 0.503429690 C3 C -0.243589360 0.331538760 0.750040790 C4 C 0.144813570 0.114167100 0.625012930 C5 C 0.204310370 0.158166050 0.566033970 C6 C -0.458335160 0.256175570 0.750072630 C7 C -0.046376770 0.302513520 0.750000610 C8 C -0.337758130 0.402446900 0.750074990 C9 C 0.224286010 0.260892810 0.565323430 C10 C -0.261750310 0.228538340 0.750032050 C11 C 0.301960230 0.141373400 0.449856630 C12 C 0.184005370 0.319313120 0.624384910 C13 C 0.106445270 0.173242550 0.817946670 C14 C -0.171830670 0.161978440 0.750011010 C15 C 0.076649950 0.328503260 0.749991010 C16 C 0.125916560 0.276498750 0.681993050 C17 C 0.204314850 0.158159510 0.933945890 C18 C 0.106436100 0.173247490 0.682030310 C19 C 0.144822490 0.114162360 0.874964170 C20 C -0.065761210 0.199248270 0.749996710 C21 C 0.286919150 0.308114140 0.996559490 C22 C -0.134240670 0.367365990 0.750024420 C23 C 0.184012040 0.319306210 0.875596770 C24 C 0.125926680 0.276494130 0.817986480 C25 C 0.224286000 0.260886240 0.934660440 C26 C 0.301982550 0.141359670 1.050116150 C27 C -0.446613010 0.355970430 0.750084750 C28 C 0.324007770 0.239609240 0.445787700 C29 C 0.324021470 0.239596370 1.054189560 N1 N -0.369453320 0.193500830 0.750045660 N2 N 0.244029830 0.100867230 0.507826260 N3 N 0.244039950 0.100856970 0.992150320 H1 H 0.025843030 0.058792340 0.749984570 H2 H -0.382255770 0.119772890 0.750040480 H3 H 0.129841060 0.034817550 0.625030250 H4 H 0.229635110 0.027379730 0.508446630 H5 H 0.200753900 0.398156800 0.622191490 H6 H -0.186742130 0.082619600 0.750007550 H7 H 0.091629960 0.408049500 0.749990880 H8 H 0.129850620 0.034812720 0.874946460 H9 H -0.123041430 0.447047580 0.750034870 H10 H 0.200758720 0.398150150 0.877790840 H11 H 0.229652900 0.027368300 0.991525520 H12 H 0.370071260 0.269404930 1.100788450 H13 H 0.370052420 0.269419570 0.399187050 H14 H -0.518579390 0.403599740 0.750100400 H15 H 0.328832930 0.089342740 0.407581850 H16 H -0.538513140 0.220309440 0.750080290 H17 H 0.328863970 0.089326620 1.092386610 O1 O -0.323636660 0.492504150 0.750063200 O2 O 0.305157950 0.397549430 0.998209090 O3 O 0.305172650 0.397556660 0.501784180 #END data_TH1_01118 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,+z 3 1/4-x,1/4+y,1/4+z 4 1/4+x,1/4-y,1/4+z 5 +x,1/2+y,1/2+z 6 -x,1/2-y,1/2+z 7 1/4-x,3/4+y,3/4+z 8 1/4+x,3/4-y,3/4+z 9 1/2+x,+y,1/2+z 10 1/2-x,-y,1/2+z 11 3/4-x,1/4+y,3/4+z 12 3/4+x,1/4-y,3/4+z 13 1/2+x,1/2+y,+z 14 1/2-x,1/2-y,+z 15 3/4-x,3/4+y,1/4+z 16 3/4+x,3/4-y,1/4+z _cell_length_a 11.5615 _cell_length_b 58.1947 _cell_length_c 17.4989 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.518578480 0.270108970 0.339709520 C2 C 0.399311640 0.217562240 0.610063560 C3 C 0.644580970 0.332148690 0.445885860 C4 C 0.533762470 0.232287640 0.417067120 C5 C 0.502899900 0.220065640 0.483585620 C6 C 0.857817520 0.351045700 0.406168480 C7 C 0.501227310 0.302380880 0.429112050 C8 C 0.682553380 0.353573300 0.484812230 C9 C 0.432431210 0.230282560 0.539686720 C10 C 0.714228570 0.321536240 0.390150820 C11 C 0.513111790 0.185504740 0.558630170 C12 C 0.393055700 0.252916370 0.528528700 C13 C 0.400410390 0.277242940 0.308679800 C14 C 0.677348080 0.301225450 0.353595210 C15 C 0.388237660 0.289384990 0.442542880 C16 C 0.423094220 0.264871450 0.463643910 C17 C 0.249826160 0.281876730 0.215425820 C18 C 0.493907210 0.254409610 0.407746490 C19 C 0.361825190 0.274279910 0.234885090 C20 C 0.571998730 0.291897660 0.373236560 C21 C 0.060119270 0.300413250 0.250637140 C22 C 0.537361600 0.322204400 0.464728890 C23 C 0.220254260 0.295120460 0.345426670 C24 C 0.329543460 0.287717630 0.364521190 C25 C 0.178380850 0.292333670 0.270488230 C26 C 0.100203840 0.286349040 0.121117550 C27 C 0.795067010 0.362105630 0.460198070 C28 C 0.445682540 0.194315860 0.614733180 C29 C 0.027180210 0.296529400 0.171286450 N1 N 0.819702240 0.331362120 0.371729050 N2 N 0.541541280 0.197791230 0.494732400 N3 N 0.208389180 0.279159380 0.141722410 H1 H 0.573221230 0.262028850 0.296603990 H2 H 0.869396550 0.323739780 0.331831940 H3 H 0.588191970 0.224245960 0.374117700 H4 H 0.591959680 0.190515050 0.454518320 H5 H 0.338962410 0.260293560 0.572780320 H6 H 0.731747670 0.293171010 0.310655580 H7 H 0.333685240 0.297453440 0.485586360 H8 H 0.416278340 0.266232240 0.191961140 H9 H 0.485775550 0.330791970 0.507858500 H10 H 0.163144300 0.303235060 0.386480600 H11 H 0.259658550 0.271672850 0.102415210 H12 H -0.057893360 0.302031700 0.153233220 H13 H 0.424720820 0.184160720 0.664610360 H14 H 0.827597680 0.377648220 0.486397580 H15 H 0.548329770 0.168272620 0.561089650 H16 H 0.941562470 0.357123950 0.387152810 H17 H 0.077260380 0.283319820 0.061954050 O1 O 0.623086960 0.363081430 0.533567200 O2 O -0.003474910 0.309577140 0.297821720 O3 O 0.337982560 0.226172270 0.659649730 #END data_TH1_01119 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,+y,1/2-z 4 1/2-x,1/2-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,-y,1/2+z 8 1/2+x,1/2+y,1/2-z _cell_length_a 25.505 _cell_length_b 17.927 _cell_length_c 13.8259 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.817973420 0.000030210 0.533597450 C2 C 0.911368650 0.246624850 0.743435880 C3 C 0.663635110 0.000004840 0.661228020 C4 C 0.868874840 0.125022280 0.530966260 C5 C 0.891100770 0.184010020 0.584533240 C6 C 0.573481900 -0.000012140 0.547252340 C7 C 0.758141100 0.000028710 0.672460700 C8 C 0.611706200 -0.000020040 0.710126710 C9 C 0.888073760 0.184721890 0.686176770 C10 C 0.667532590 0.000012230 0.559681580 C11 C 0.938194050 0.300203380 0.587791250 C12 C 0.862506780 0.125652880 0.733811270 C13 C 0.844101140 -0.067946970 0.579602010 C14 C 0.716981370 0.000024400 0.514081910 C15 C 0.811838570 0.000029350 0.721410700 C16 C 0.840789750 0.068036160 0.681648290 C17 C 0.891072100 -0.183978450 0.584531980 C18 C 0.844107960 0.067997650 0.579603380 C19 C 0.868858120 -0.124980950 0.530966270 C20 C 0.761505320 0.000031370 0.570421400 C21 C 0.911321380 -0.246607530 0.743431860 C22 C 0.709844980 0.000013570 0.716841190 C23 C 0.862489170 -0.125611240 0.733808780 C24 C 0.840783310 -0.067985560 0.681647400 C25 C 0.888042890 -0.184691940 0.686174600 C26 C 0.938154560 -0.300181010 0.587789240 C27 C 0.566994110 -0.000022470 0.644481670 C28 C 0.936659310 0.304274080 0.685571220 C29 C 0.936615070 -0.304254350 0.685568410 N1 N 0.621988300 0.000006160 0.505143670 N2 N 0.916274870 0.242225170 0.537854940 N3 N 0.916239270 -0.242199660 0.537852550 H1 H 0.820543090 0.000032510 0.454866690 H2 H 0.624869180 0.000010370 0.432495330 H3 H 0.871424190 0.125003990 0.452543500 H4 H 0.918391920 0.241603820 0.465121720 H5 H 0.860837870 0.127847560 0.812102610 H6 H 0.719560000 0.000026910 0.435662360 H7 H 0.809269230 0.000030440 0.800022010 H8 H 0.871407770 -0.124964190 0.452543560 H9 H 0.705514070 0.000004400 0.794836650 H10 H 0.860818990 -0.127804960 0.812100090 H11 H 0.918360110 -0.241575570 0.465119700 H12 H 0.954316050 -0.350865770 0.722990930 H13 H 0.954365700 0.350881580 0.722993360 H14 H 0.528090890 -0.000031190 0.675611190 H15 H 0.956807770 0.342483440 0.543593870 H16 H 0.540743610 -0.000014450 0.497347220 H17 H 0.956765360 -0.342463770 0.543592230 O1 O 0.607487190 -0.000006920 0.798566580 O2 O 0.909077200 -0.248256510 0.832091070 O3 O 0.909125640 0.248271670 0.832095340 #END data_TH1_01120 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,+y,1/2-z 4 1/2-x,1/2-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,-y,1/2+z 8 1/2+x,1/2+y,1/2-z _cell_length_a 21.611 _cell_length_b 11.2026 _cell_length_c 24.0055 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.856055180 0.247297290 0.072612290 C2 C 0.615294730 0.136192350 0.165877960 C3 C 0.801127160 0.363354460 -0.091443080 C4 C 0.776647170 0.271453860 0.152627150 C5 C 0.717736210 0.242393950 0.173920250 C6 C 0.842570500 0.578970040 -0.135797280 C7 C 0.799895310 0.222208800 -0.015390150 C8 C 0.780333910 0.397721000 -0.148272410 C9 C 0.677525580 0.167466370 0.143842500 C10 C 0.840856400 0.437524170 -0.060452060 C11 C 0.641685950 0.260692620 0.246556760 C12 C 0.696909040 0.121792550 0.092096710 C13 C 0.883659380 0.123847660 0.061971610 C14 C 0.860288320 0.404034810 -0.006603410 C15 C 0.782602280 0.108624050 0.016195990 C16 C 0.754388510 0.150063180 0.071248680 C17 C 0.959559720 -0.032487530 0.065890040 C18 C 0.794322920 0.225400690 0.101877400 C19 C 0.940936480 0.084700910 0.079235900 C20 C 0.839802010 0.297508250 0.015287650 C21 C 0.939422860 -0.232230130 0.021073200 C22 C 0.780979410 0.255037590 -0.067941900 C23 C 0.862027890 -0.065899190 0.018335300 C24 C 0.843775450 0.048451620 0.031320440 C25 C 0.920286060 -0.108476220 0.035392360 C26 C 1.036228610 -0.187795130 0.070308290 C27 C 0.804440160 0.511810900 -0.167778830 C28 C 0.600824870 0.189213880 0.219768990 C29 C 1.000719530 -0.265350950 0.041126430 N1 N 0.860605330 0.544067760 -0.083688880 N2 N 0.698527800 0.287230330 0.224825460 N3 N 1.016867800 -0.074629680 0.082615080 H1 H 0.886845070 0.305433030 0.096260700 H2 H 0.889032230 0.596999840 -0.061440160 H3 H 0.807329810 0.329361140 0.176168410 H4 H 0.727373300 0.340831330 0.246274360 H5 H 0.664876930 0.064381230 0.069967140 H6 H 0.890957020 0.461914120 0.016967590 H7 H 0.751856740 0.050584070 -0.007418530 H8 H 0.971596080 0.142633930 0.102787670 H9 H 0.750421820 0.199939900 -0.092865930 H10 H 0.832879590 -0.126587260 -0.005083330 H11 H 1.044894840 -0.020103810 0.104432600 H12 H 1.017348050 -0.354307430 0.032045770 H13 H 0.556194800 0.169893570 0.238053190 H14 H 0.791002520 0.541879820 -0.208847650 H15 H 0.631762050 0.300866480 0.286615760 H16 H 0.860938970 0.663949030 -0.149577770 H17 H 1.081875010 -0.210794000 0.085545090 O1 O 0.745692070 0.334293770 -0.175947960 O2 O 0.905853840 -0.299836810 -0.005496890 O3 O 0.579559820 0.071046080 0.140276130 #END data_TH1_01121 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,-y,1/2-z 3 -x,1/2+y,1/2-z 4 1/2-x,1/2-y,+z 5 -x,-y,-z 6 1/2-x,+y,1/2+z 7 +x,1/2-y,1/2+z 8 1/2+x,1/2+y,-z _cell_length_a 35.7725 _cell_length_b 14.2814 _cell_length_c 13.5996 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.886680710 0.080423220 0.789035520 C2 C 0.741579550 0.133622690 0.607217160 C3 C 0.948723320 0.299404680 0.643766530 C4 C 0.815185320 0.102831600 0.807650140 C5 C 0.780414370 0.115705350 0.760730220 C6 C 0.991158810 0.428200190 0.749881220 C7 C 0.907792800 0.164902900 0.642177180 C8 C 0.969409090 0.373043210 0.588854630 C9 C 0.778090580 0.120075690 0.657517290 C10 C 0.950384180 0.294340990 0.747032680 C11 C 0.713860990 0.136829700 0.772233280 C12 C 0.811002640 0.111419490 0.601571770 C13 C 0.901009400 -0.008536660 0.739333390 C14 C 0.930659280 0.224206200 0.798344900 C15 C 0.883143090 0.088270750 0.598153860 C16 C 0.844963500 0.098855190 0.647239320 C17 C 0.926866950 -0.163415260 0.729291140 C18 C 0.846907560 0.094583200 0.750946510 C19 C 0.914680760 -0.086800690 0.786290520 C20 C 0.909700570 0.160596670 0.745886940 C21 C 0.937880750 -0.240483300 0.565079340 C22 C 0.927064350 0.233401120 0.592219040 C23 C 0.911000310 -0.079168050 0.580106890 C24 C 0.899095840 -0.004323720 0.635619190 C25 C 0.925111360 -0.160123100 0.625957150 C26 C 0.952799700 -0.318574440 0.720940210 C27 C 0.990752440 0.436967480 0.650719580 C28 C 0.709687150 0.141642920 0.673375470 C29 C 0.951868850 -0.319932620 0.621386930 N1 N 0.971721150 0.359394520 0.797560140 N2 N 0.747979280 0.124268320 0.815593520 N3 N 0.940770480 -0.243172750 0.774207670 H1 H 0.888163770 0.077137940 0.869052500 H2 H 0.972870100 0.355639370 0.871448300 H3 H 0.816675170 0.099558180 0.887351250 H4 H 0.749707700 0.121125800 0.889435100 H5 H 0.808273220 0.115091870 0.522280870 H6 H 0.932128170 0.220906850 0.878047600 H7 H 0.881662480 0.091558700 0.518258200 H8 H 0.916156530 -0.090047970 0.865994630 H9 H 0.926363920 0.239190590 0.512763900 H10 H 0.910017790 -0.078822980 0.500441010 H11 H 0.942001630 -0.245375850 0.848155680 H12 H 0.961592900 -0.380653940 0.581330680 H13 H 0.682312630 0.151631150 0.641283860 H14 H 1.006426340 0.492168090 0.615157350 H15 H 0.690500740 0.142626800 0.822542810 H16 H 1.006847110 0.475013930 0.797042340 H17 H 0.963092300 -0.376923770 0.764024820 O1 O 0.968308650 0.378641410 0.498833290 O2 O 0.936587140 -0.238956880 0.474898330 O3 O 0.738973850 0.137647660 0.517317590 #END data_TH1_01122 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,-z _cell_length_a 25.6241 _cell_length_b 10.3193 _cell_length_c 11.3131 _cell_angle_alpha 90.0 _cell_angle_beta 89.7582 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.296342080 0.385540480 0.800918270 C2 C 0.076565020 0.395175000 0.925166620 C3 C 0.314174960 -0.020501080 0.719556240 C4 C 0.204721300 0.487081600 0.774113170 C5 C 0.151538080 0.486386630 0.806605890 C6 C 0.360485260 -0.102504520 0.509078320 C7 C 0.286232930 0.154558340 0.846630140 C8 C 0.319051360 -0.162020750 0.697340480 C9 C 0.132567460 0.396821750 0.890201610 C10 C 0.332439360 0.070682070 0.636620630 C11 C 0.065342340 0.575646150 0.786338510 C12 C 0.167446360 0.307702590 0.941089330 C13 C 0.323000520 0.398569860 0.920859030 C14 C 0.327619610 0.204649590 0.658616350 C15 C 0.262260490 0.218988270 0.955634730 C16 C 0.219365300 0.308235520 0.909479640 C17 C 0.381868050 0.486014410 1.064923080 C18 C 0.237911410 0.398699260 0.825425950 C19 C 0.361201480 0.486833360 0.949612320 C20 C 0.304739630 0.245107190 0.762609540 C21 C 0.385290050 0.394660780 1.271388390 C22 C 0.290972100 0.023842190 0.825014400 C23 C 0.324716440 0.307453600 1.117470440 C24 C 0.304502460 0.308106430 1.004967740 C25 C 0.363790350 0.396444780 1.149516000 C26 C 0.441130690 0.575053050 1.207799940 C27 C 0.343751440 -0.195185890 0.585067220 C28 C 0.044597800 0.492174500 0.866090120 C29 C 0.425484910 0.491565730 1.293262640 N1 N 0.355254210 0.026751780 0.532916690 N2 N 0.117118780 0.573951830 0.756656170 N3 N 0.420327720 0.573466630 1.096710320 H1 H 0.310628310 0.455354680 0.736057670 H2 H 0.368296360 0.092166460 0.473698620 H3 H 0.218967340 0.556602620 0.709508020 H4 H 0.130777050 0.637946260 0.696855220 H5 H 0.151622900 0.240008580 1.005146450 H6 H 0.341844030 0.274225130 0.594035740 H7 H 0.247994780 0.149273030 1.020390100 H8 H 0.375425490 0.556355000 0.884982990 H9 H 0.277310770 -0.048801560 0.887056700 H10 H 0.311640000 0.239753390 1.184606910 H11 H 0.433205370 0.637469220 1.036039990 H12 H 0.442703970 0.495243620 1.380318770 H13 H 0.003470260 0.495943600 0.887706400 H14 H 0.348446230 -0.296677220 0.563660020 H15 H 0.042214590 0.648361600 0.741572370 H16 H 0.378921280 -0.125273860 0.425281850 H17 H 0.470931060 0.647689560 1.222399570 O1 O 0.303357120 -0.243042990 0.768533700 O2 O 0.370055430 0.317307870 1.346390940 O3 O 0.059267220 0.317827040 0.997856980 #END data_TH1_01123 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 47.5879 _cell_length_b 10.6121 _cell_length_c 13.7995 _cell_angle_alpha 90.0 _cell_angle_beta 110.4845 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.348909320 1.281298200 0.358506150 C2 C 0.348552300 0.785984540 0.180497780 C3 C 0.273237940 1.447696060 0.120244100 C4 C 0.349507180 1.038534810 0.378402830 C5 C 0.349395250 0.919800210 0.332411320 C6 C 0.227316290 1.566473550 0.167069920 C7 C 0.320387810 1.335563440 0.177951360 C8 C 0.247835010 1.503024880 0.034204600 C9 C 0.348674900 0.910672110 0.229814470 C10 C 0.274250290 1.454737130 0.223265150 C11 C 0.349891060 0.693736940 0.345116090 C12 C 0.348062970 1.021861080 0.173541990 C13 C 0.375781810 1.345129170 0.342879210 C14 C 0.298451050 1.401957450 0.304246500 C15 C 0.347568940 1.266997840 0.168745090 C16 C 0.348169920 1.137826830 0.218302080 C17 C 0.422160860 1.459723750 0.390542190 C18 C 0.348898410 1.145671500 0.321400510 C19 C 0.398943900 1.405343610 0.417896800 C20 C 0.321131110 1.343293130 0.281071220 C21 C 0.446079080 1.509680290 0.258409190 C22 C 0.296750390 1.387135480 0.099012320 C23 C 0.397748610 1.390521110 0.213237020 C24 C 0.375068760 1.337397080 0.239792800 C25 C 0.421721310 1.452689560 0.288169870 C26 C 0.468613990 1.574630100 0.439963640 C27 C 0.224975480 1.562968140 0.066423040 C28 C 0.349214130 0.678373390 0.246886520 C29 C 0.469545380 1.571220670 0.343018300 N1 N 0.251078510 1.514390310 0.243920150 N2 N 0.349989170 0.810215210 0.387589370 N3 N 0.445779830 1.520975210 0.464115890 H1 H 0.349469800 1.287292430 0.438051630 H2 H 0.251849060 1.519320740 0.317690960 H3 H 0.350064430 1.044547840 0.457632890 H4 H 0.350502380 0.816968720 0.460986780 H5 H 0.347512430 1.011637700 0.094738530 H6 H 0.299018810 1.407905240 0.383491450 H7 H 0.347006860 1.261011930 0.089317170 H8 H 0.399494370 1.411304870 0.497121510 H9 H 0.295307690 1.383300640 0.018911320 H10 H 0.398065360 1.386737600 0.135126170 H11 H 0.446048610 1.525897010 0.537318890 H12 H 0.487918430 1.614567980 0.326348090 H13 H 0.349153240 0.584949400 0.215489890 H14 H 0.205892360 1.605033770 0.007393650 H15 H 0.350392980 0.614939280 0.395589150 H16 H 0.210561810 1.610575460 0.192475430 H17 H 0.485839110 1.619901150 0.503797030 O1 O 0.246538900 1.497830770 -0.056122860 O2 O 0.446096920 1.504584030 0.169565520 O3 O 0.347918910 0.776051470 0.091133910 #END data_TH1_01124 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 3/4-y,1/4+x,1/4+z 3 -x,1/2-y,+z 4 1/4+y,1/4-x,1/4+z 5 1/2+x,1/2+y,1/2+z 6 1/4-y,3/4+x,3/4+z 7 1/2-x,-y,1/2+z 8 3/4+y,3/4-x,3/4+z 9 -x,-y,-z 10 1/4+y,3/4-x,3/4-z 11 +x,1/2+y,-z 12 3/4-y,3/4+x,3/4-z 13 1/2-x,1/2-y,1/2-z 14 3/4+y,1/4-x,1/4-z 15 1/2+x,+y,1/2-z 16 1/4-y,1/4+x,1/4-z _cell_length_a 26.4108 _cell_length_b 26.4108 _cell_length_c 14.0607 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.374187160 -0.071212270 0.268161290 C2 C 0.397543650 -0.219091120 -0.033573370 C3 C 0.358733320 -0.171445190 0.508656120 C4 C 0.424433070 -0.104009540 0.122471910 C5 C 0.428833010 -0.140689360 0.050077930 C6 C 0.417351180 -0.159157480 0.671895350 C7 C 0.336127970 -0.143657430 0.350599530 C8 C 0.351388910 -0.207400860 0.588862480 C9 C 0.393295370 -0.180196010 0.042475640 C10 C 0.394406250 -0.131973770 0.514448940 C11 C 0.473539490 -0.173397280 -0.085671290 C12 C 0.353201780 -0.182639300 0.108232290 C13 C 0.320284540 -0.051892390 0.252797220 C14 C 0.401048670 -0.098092720 0.437962610 C15 C 0.308003920 -0.143857350 0.255660890 C16 C 0.348848600 -0.146874350 0.178937200 C17 C 0.254217520 0.009541230 0.231521800 C18 C 0.384792520 -0.107393150 0.185773220 C19 C 0.305802320 -0.001945580 0.245736190 C20 C 0.372080360 -0.104179580 0.357338290 C21 C 0.163500820 -0.017732060 0.209639390 C22 C 0.329694890 -0.176688700 0.425323420 C23 C 0.233973780 -0.080059930 0.232119890 C24 C 0.284303790 -0.091342160 0.245998500 C25 C 0.218004250 -0.029383880 0.224625860 C26 C 0.188647580 0.071710970 0.210347780 C27 C 0.383735310 -0.197883210 0.670919810 C28 C 0.440688530 -0.212318000 -0.096937090 C29 C 0.151933220 0.036113910 0.203104530 N1 N 0.422929240 -0.126909860 0.596547010 N2 N 0.468255560 -0.138389840 -0.014721850 N3 N 0.238389310 0.059376680 0.224129750 H1 H 0.401932310 -0.040761160 0.273403850 H2 H 0.448431640 -0.098639440 0.600538430 H3 H 0.452061930 -0.073672630 0.127721120 H4 H 0.493641800 -0.110090890 -0.009145440 H5 H 0.326479710 -0.213517120 0.100466360 H6 H 0.428680490 -0.067755570 0.443152650 H7 H 0.280303180 -0.174264860 0.250430520 H8 H 0.333447720 0.028377100 0.250967630 H9 H 0.302556700 -0.207457440 0.423093120 H10 H 0.205169530 -0.109146490 0.226519270 H11 H 0.264365660 0.087168290 0.229085920 H12 H 0.112905910 0.047080320 0.192215770 H13 H 0.445895450 -0.239408400 -0.153786080 H14 H 0.380212600 -0.222756050 0.731666930 H15 H 0.505800410 -0.167746620 -0.132038590 H16 H 0.441695140 -0.151497210 0.732200250 H17 H 0.180781330 0.111885210 0.205669680 O1 O 0.320491730 -0.242065040 0.585174830 O2 O 0.131347840 -0.051131030 0.203470350 O3 O 0.366954310 -0.253835360 -0.041369020 #END data_TH1_01125 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,+z 3 1/4-x,1/4+y,1/4+z 4 1/4+x,1/4-y,1/4+z 5 +x,1/2+y,1/2+z 6 -x,1/2-y,1/2+z 7 1/4-x,3/4+y,3/4+z 8 1/4+x,3/4-y,3/4+z 9 1/2+x,+y,1/2+z 10 1/2-x,-y,1/2+z 11 3/4-x,1/4+y,3/4+z 12 3/4+x,1/4-y,3/4+z 13 1/2+x,1/2+y,+z 14 1/2-x,1/2-y,+z 15 3/4-x,3/4+y,1/4+z 16 3/4+x,3/4-y,1/4+z _cell_length_a 12.9249 _cell_length_b 45.461 _cell_length_c 19.3448 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.230611660 0.173481990 0.293850700 C2 C -0.083114470 0.212283670 0.099878680 C3 C 0.291720530 0.086826560 0.212673990 C4 C 0.163169250 0.212999250 0.208589550 C5 C 0.085295600 0.221664860 0.161783540 C6 C 0.492726560 0.067941700 0.185140990 C7 C 0.175924140 0.124844140 0.252946980 C8 C 0.307060560 0.056665540 0.184747120 C9 C -0.000509140 0.203378110 0.149121000 C10 C 0.376391300 0.105565690 0.225087550 C11 C 0.017851440 0.257345220 0.081823980 C12 C -0.007620070 0.176256000 0.183857820 C13 C 0.167882530 0.167209160 0.359136500 C14 C 0.360940140 0.134122400 0.251588940 C15 C 0.072805570 0.139278550 0.271351600 C16 C 0.068312840 0.167761780 0.229555790 C17 C 0.122681220 0.169891750 0.479377150 C18 C 0.154074720 0.186333760 0.241807310 C19 C 0.188564370 0.177826750 0.424356750 C20 C 0.261625340 0.143440400 0.265182560 C21 C -0.032992780 0.142886390 0.525560810 C22 C 0.191152450 0.096978940 0.227082620 C23 C 0.017906240 0.140906200 0.400713150 C24 C 0.082127620 0.148626420 0.346951640 C25 C 0.037024440 0.151403730 0.467943960 C26 C 0.078839020 0.172878890 0.599990820 C27 C 0.414745360 0.048835060 0.172048400 C28 C -0.066579380 0.240811360 0.067324900 C29 C -0.004759090 0.155197620 0.592518750 N1 N 0.475270150 0.095513750 0.210855330 N2 N 0.092095190 0.248340010 0.127510410 N3 N 0.141308370 0.180186250 0.545595810 H1 H 0.296765600 0.187819380 0.303279680 H2 H 0.535741670 0.108959010 0.219777780 H3 H 0.229077980 0.227273320 0.217994910 H4 H 0.153560910 0.261389060 0.136646500 H5 H -0.074621480 0.162681930 0.172974320 H6 H 0.426811140 0.148411230 0.260988850 H7 H 0.006755660 0.124961890 0.261932440 H8 H 0.254469180 0.192105870 0.433731980 H9 H 0.127618380 0.082020660 0.216964130 H10 H -0.048648280 0.126714340 0.393616670 H11 H 0.202643100 0.193412010 0.553658600 H12 H -0.052685120 0.149816460 0.636570660 H13 H -0.123973260 0.248544710 0.030923180 H14 H 0.431062340 0.027167300 0.151698480 H15 H 0.031447530 0.278591270 0.058163260 H16 H 0.573186780 0.062517790 0.176037430 H17 H 0.101021560 0.182229050 0.649313860 O1 O 0.234240630 0.039999640 0.173557010 O2 O -0.108050170 0.126783650 0.516648830 O3 O -0.158507950 0.196644980 0.088122630 #END data_TH1_01126 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 10.5035 _cell_length_b 32.5602 _cell_length_c 10.8696 _cell_angle_alpha 90.0 _cell_angle_beta 127.7883 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.944474600 0.130031860 0.311945250 C2 C 1.195518890 0.078659200 -0.012947590 C3 C 0.750873400 0.014800120 0.325759520 C4 C 1.181907620 0.127295630 0.298162870 C5 C 1.238549070 0.114283070 0.215783700 C6 C 0.825726100 -0.015809530 0.602656620 C7 C 0.780327660 0.067957720 0.189847130 C8 C 0.679768730 -0.025126030 0.321908620 C9 C 1.137132410 0.092535490 0.074955260 C10 C 0.853792690 0.036848350 0.465615840 C11 C 1.453485180 0.110497320 0.195123470 C12 C 0.978028800 0.083912420 0.017236210 C13 C 0.794034360 0.154358970 0.187609780 C14 C 0.920521110 0.074683080 0.467904440 C15 C 0.754605450 0.089878400 0.051919330 C16 C 0.922542050 0.096587070 0.097483770 C17 C 0.611633060 0.211599790 0.077311560 C18 C 1.025631120 0.118405230 0.238768520 C19 C 0.755995050 0.193411900 0.204083230 C20 C 0.883501040 0.089790850 0.331081010 C21 C 0.355232170 0.209092670 -0.198533810 C22 C 0.715304860 0.031036200 0.187833430 C23 C 0.549970290 0.150362150 -0.077313320 C24 C 0.690813650 0.132561350 0.046294830 C25 C 0.507788090 0.190228120 -0.064049290 C26 C 0.430655720 0.269276770 -0.030807340 C27 C 0.725992400 -0.038533700 0.472241540 C28 C 1.362283470 0.089487440 0.059175150 C29 C 0.325578560 0.250418360 -0.169813900 N1 N 0.888579830 0.020792070 0.601165220 N2 N 1.395075980 0.122715770 0.272316350 N3 N 0.569797170 0.250826160 0.090028140 H1 H 1.024069630 0.146862360 0.420950670 H2 H 0.962248230 0.036620290 0.701103400 H3 H 1.261151770 0.144059720 0.406747120 H4 H 1.467435050 0.138278620 0.373109180 H5 H 0.903001680 0.067113900 -0.091458520 H6 H 0.999810100 0.091458210 0.576454810 H7 H 0.675135420 0.073070440 -0.056914900 H8 H 0.835298990 0.210166890 0.312680230 H9 H 0.635674290 0.013319130 0.082108490 H10 H 0.467466620 0.134723640 -0.187658170 H11 H 0.644279280 0.266061740 0.191284430 H12 H 0.216471340 0.265829430 -0.263178460 H13 H 1.411986640 0.080245270 0.000891690 H14 H 0.678226850 -0.067376150 0.477208070 H15 H 1.577572690 0.118819620 0.250444010 H16 H 0.861404270 -0.025268400 0.715353780 H17 H 0.410680400 0.299964220 -0.007312950 O1 O 0.589812170 -0.044816600 0.201157070 O2 O 0.263074060 0.190955630 -0.322729300 O3 O 1.108975760 0.059651050 -0.135904390 #END data_TH1_01127 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,-z 5 -x,-y,-z 6 +x,-y,+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,+z _cell_length_a 39.872 _cell_length_b 36.361 _cell_length_c 6.918 _cell_angle_alpha 90.0 _cell_angle_beta 64.7924 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.203949080 0.364041990 0.049465450 C2 C 0.325780430 0.434197990 -0.653547340 C3 C 0.203158370 0.259020820 -0.238630380 C4 C 0.266153770 0.399510950 -0.089774720 C5 C 0.295282990 0.416292330 -0.264658920 C6 C 0.203466560 0.193204060 -0.032781910 C7 C 0.203281070 0.325448220 -0.239613210 C8 C 0.202859840 0.223826470 -0.347362540 C9 C 0.295215950 0.416583130 -0.467940170 C10 C 0.203583860 0.259341110 -0.036242730 C11 C 0.353085130 0.449242250 -0.405467650 C12 C 0.265626860 0.399862880 -0.494541200 C13 C 0.170025880 0.383480480 0.048885680 C14 C 0.203858460 0.292877420 0.065398460 C15 C 0.203170260 0.364201200 -0.324630280 C16 C 0.237174020 0.383469930 -0.324038970 C17 C 0.112426750 0.416576390 0.194481740 C18 C 0.237577780 0.383372930 -0.120735630 C19 C 0.141925290 0.399705890 0.222154200 C20 C 0.203705350 0.325383510 -0.036362010 C21 C 0.080689540 0.434572490 -0.038136710 C22 C 0.203011890 0.292689940 -0.338571050 C23 C 0.140771840 0.400058170 -0.181034300 C24 C 0.169583810 0.383577840 -0.154322310 C25 C 0.111651430 0.416866800 -0.007019730 C26 C 0.054749630 0.449710820 0.343635890 C27 C 0.203052950 0.190967980 -0.227183510 C28 C 0.354705400 0.450483360 -0.604935600 C29 C 0.052323060 0.450955300 0.154329850 N1 N 0.203728360 0.226163420 0.061711070 N2 N 0.324443220 0.432760900 -0.238978760 N3 N 0.083728890 0.433136330 0.365441960 H1 H 0.204276520 0.363973800 0.206282390 H2 H 0.204032380 0.226457350 0.206525440 H3 H 0.266469690 0.399435880 0.066452100 H4 H 0.324435480 0.432518620 -0.093387880 H5 H 0.266394410 0.400549410 -0.653023980 H6 H 0.204184750 0.292822890 0.221599600 H7 H 0.202844990 0.364266780 -0.481214330 H8 H 0.142258620 0.399630990 0.378337290 H9 H 0.202681120 0.291507690 -0.494317880 H10 H 0.139358760 0.400747450 -0.334041790 H11 H 0.084340020 0.432895670 0.509479000 H12 H 0.029037790 0.464273290 0.142219980 H13 H 0.377741320 0.463728070 -0.733354170 H14 H 0.202856750 0.164471160 -0.297732270 H15 H 0.374306070 0.461190110 -0.366309560 H16 H 0.203615220 0.169101380 0.058864900 H17 H 0.033950670 0.461726530 0.488302850 O1 O 0.202497610 0.222970230 -0.523838640 O2 O 0.079503790 0.435105350 -0.212528380 O3 O 0.326232390 0.434728960 -0.832051440 #END data_TH1_01128 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 15.2092 _cell_length_b 13.2931 _cell_length_c 13.1275 _cell_angle_alpha 90.0 _cell_angle_beta 95.8068 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.224775680 0.003263490 0.696664040 C2 C -0.118916060 -0.093827540 0.825394520 C3 C 0.351271250 -0.286524850 0.736311320 C4 C 0.054217040 0.006514720 0.660435590 C5 C -0.028105870 -0.018340770 0.694365770 C6 C 0.436839510 -0.374417710 0.580691380 C7 C 0.268269690 -0.147667090 0.796793000 C8 C 0.393479810 -0.386588540 0.755306980 C9 C -0.032485650 -0.067247860 0.788812250 C10 C 0.354159750 -0.236769170 0.642067390 C11 C -0.186815560 -0.018122710 0.665977990 C12 C 0.046560390 -0.091108440 0.849128160 C13 C 0.267923450 0.064087770 0.787014870 C14 C 0.313919070 -0.141893550 0.624898350 C15 C 0.218485570 -0.087136110 0.871531090 C16 C 0.126966750 -0.066911000 0.816133280 C17 C 0.344065200 0.203286780 0.872697180 C18 C 0.130436880 -0.017793420 0.721133410 C19 C 0.307059390 0.157087380 0.781592290 C20 C 0.271657790 -0.098506780 0.701802760 C21 C 0.379930310 0.203217920 1.064413700 C22 C 0.307585340 -0.240261760 0.813415250 C23 C 0.300678800 0.060223480 0.970893100 C24 C 0.264530920 0.015017010 0.882052750 C25 C 0.341128870 0.155235360 0.967832460 C26 C 0.420386510 0.343480440 0.956935000 C27 C 0.436476640 -0.426247340 0.669476750 C28 C -0.195652080 -0.065115980 0.755919810 C29 C 0.419790260 0.301386110 1.050820630 N1 N 0.397196890 -0.282485800 0.566332860 N2 N -0.106005540 0.005023950 0.635163260 N3 N 0.383923500 0.296780920 0.869921500 H1 H 0.227412290 0.041154460 0.623358260 H2 H 0.399183920 -0.246748220 0.498958220 H3 H 0.056873090 0.044254240 0.587421160 H4 H -0.102715620 0.040013410 0.567608470 H5 H 0.040944940 -0.128763350 0.921427490 H6 H 0.316528390 -0.104123380 0.551892310 H7 H 0.215852660 -0.124977070 0.944722120 H8 H 0.309679740 0.194806240 0.708561070 H9 H 0.306534660 -0.280509620 0.885098220 H10 H 0.299502450 0.025210190 1.045318600 H11 H 0.385950590 0.331025750 0.801765450 H12 H 0.449199130 0.340229410 1.118233940 H13 H -0.260520000 -0.082417940 0.778156550 H14 H 0.468428540 -0.498841700 0.678483790 H15 H -0.243041980 0.003793430 0.613391280 H16 H 0.468436350 -0.402661540 0.516102000 H17 H 0.449680850 0.416331310 0.945330980 O1 O 0.391662270 -0.431188030 0.836942530 O2 O 0.378060660 0.162528210 1.148104280 O3 O -0.124119780 -0.136500900 0.907488640 #END data_TH1_01129 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,-y,1/2-z 3 -x,1/2+y,1/2-z 4 1/2-x,1/2-y,+z 5 -x,-y,-z 6 1/2-x,+y,1/2+z 7 +x,1/2-y,1/2+z 8 1/2+x,1/2+y,-z _cell_length_a 24.9938 _cell_length_b 10.2572 _cell_length_c 21.6027 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.626256030 0.824601320 0.080344840 C2 C 0.490106740 1.213160280 0.195322600 C3 C 0.679317590 0.617426890 0.242918830 C4 C 0.534668980 0.942126610 0.085906470 C5 C 0.502800060 1.037520750 0.115044300 C6 C 0.672353680 0.346710900 0.250832610 C7 C 0.664818480 0.815262510 0.184644370 C8 C 0.698380710 0.552447560 0.300363420 C9 C 0.523335040 1.112280980 0.164242530 C10 C 0.658175850 0.544586600 0.193416570 C11 C 0.418848570 1.150852410 0.122999240 C12 C 0.576226130 1.090554950 0.184049760 C13 C 0.675506220 0.903643040 0.061762830 C14 C 0.640224770 0.607226000 0.139156710 C15 C 0.665159680 0.961469690 0.171183950 C16 C 0.607387690 0.997488830 0.155667730 C17 C 0.744333240 0.984866070 -0.005530490 C18 C 0.586278350 0.923088250 0.106309290 C19 C 0.698760970 0.906360360 0.003989170 C20 C 0.643675100 0.740964220 0.135271110 C21 C 0.813846220 1.142565180 0.033715330 C22 C 0.682321800 0.753958700 0.237566230 C23 C 0.741145360 1.054604710 0.101718690 C24 C 0.696666190 0.978033760 0.111095960 C25 C 0.765803970 1.059417440 0.043201660 C26 C 0.812916030 1.064959280 -0.073727100 C27 C 0.693087090 0.410944890 0.300080180 C28 C 0.436136640 1.226007880 0.170512040 C29 C 0.835550110 1.138940560 -0.028880350 N1 N 0.655268460 0.410239430 0.198819540 N2 N 0.450731540 1.059098650 0.095662620 N3 N 0.768688460 0.989787030 -0.063065420 H1 H 0.609946810 0.767222690 0.042267370 H2 H 0.640127560 0.358312840 0.163342140 H3 H 0.518438900 0.884948980 0.047978110 H4 H 0.436119480 1.005488440 0.060453990 H5 H 0.590845280 1.149699210 0.222039390 H6 H 0.623976490 0.550112430 0.101216970 H7 H 0.681442560 1.018754600 0.209207170 H8 H 0.682507850 0.849188390 -0.033927910 H9 H 0.698799540 0.807231840 0.276484750 H10 H 0.758645030 1.113119190 0.138271030 H11 H 0.753258340 0.936362690 -0.097868280 H12 H 0.870542030 1.197376920 -0.038763930 H13 H 0.409943510 1.297778490 0.191173440 H14 H 0.706253810 0.357896130 0.340577610 H15 H 0.378900950 1.159008820 0.103946810 H16 H 0.668107590 0.241641480 0.249775610 H17 H 0.828471620 1.061023620 -0.120489470 O1 O 0.716926970 0.614240880 0.344036620 O2 O 0.833177620 1.208242680 0.075618850 O3 O 0.507274800 1.279311420 0.238305510 #END data_TH1_01130 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 +x,-y,1/2+z 3 1/2+x,1/2+y,+z 4 1/2+x,1/2-y,1/2+z _cell_length_a 18.4381 _cell_length_b 14.0149 _cell_length_c 10.4277 _cell_angle_alpha 90.0 _cell_angle_beta 74.8437 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.401325850 1.183456260 0.902746110 C2 C 0.401812350 1.265169830 1.447727280 C3 C 0.213847920 0.988846340 0.970747810 C4 C 0.402209410 1.307718700 1.086162990 C5 C 0.402300000 1.324699400 1.219397620 C6 C 0.097777840 1.014462420 0.848246010 C7 C 0.331752450 1.041975660 1.006031540 C8 C 0.150984190 0.918955360 0.998730100 C9 C 0.401717580 1.248141050 1.307017090 C10 C 0.215157560 1.066412140 0.884436730 C11 C 0.403040040 1.435853870 1.394750160 C12 C 0.401034170 1.154158250 1.259845750 C13 C 0.469313990 1.117909580 0.855916290 C14 C 0.275058180 1.132244910 0.858604200 C15 C 0.400232420 1.040702760 1.062689360 C16 C 0.400941630 1.137449760 1.129842570 C17 C 0.585754360 1.061945490 0.713297880 C18 C 0.401536460 1.214974670 1.042882630 C19 C 0.526847700 1.129210650 0.742331530 C20 C 0.332384150 1.119555710 0.919145510 C21 C 0.647693850 0.912984280 0.769373410 C22 C 0.273244300 0.977790560 1.031123020 C23 C 0.526299980 0.974751210 0.914277800 C24 C 0.468758120 1.040329530 0.942770720 C25 C 0.585879920 0.984368690 0.798955660 C26 C 0.702360480 1.007167570 0.569035030 C27 C 0.093098200 0.938400990 0.930137050 C28 C 0.402504150 1.365517970 1.484068550 C29 C 0.705879490 0.931014470 0.647151050 N1 N 0.156624970 1.077107870 0.825170600 N2 N 0.402953880 1.417110770 1.266111030 N3 N 0.644458230 1.071220010 0.599874670 H1 H 0.401780720 1.243298180 0.835700480 H2 H 0.157677520 1.132659320 0.763445510 H3 H 0.402659980 1.367305130 1.019348580 H4 H 0.403365540 1.471781960 1.203245790 H5 H 0.400588680 1.096794920 1.329778630 H6 H 0.275534910 1.191862860 0.791829050 H7 H 0.399772130 0.980951740 1.129636970 H8 H 0.527281170 1.188822260 0.675565410 H9 H 0.270577050 0.917342530 1.097049670 H10 H 0.528041110 0.914253870 0.978174970 H11 H 0.644253610 1.126782630 0.538723620 H12 H 0.752436080 0.881587540 0.620039510 H13 H 0.402585700 1.382651220 1.585161240 H14 H 0.045806560 0.890114670 0.946378390 H15 H 0.403567630 1.510791850 1.419906820 H16 H 0.055329840 1.030059440 0.796438330 H17 H 0.745050000 1.021727240 0.477892820 O1 O 0.148808410 0.850879090 1.073704660 O2 O 0.648810330 0.844842540 0.842785510 O3 O 0.401286920 1.199381790 1.525672590 #END data_TH1_01131 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 18.7899 _cell_length_b 10.8655 _cell_length_c 35.3763 _cell_angle_alpha 90.0 _cell_angle_beta 47.7408 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.493003330 1.470173780 0.126420850 C2 C 0.762541880 1.289466090 0.142252130 C3 C 0.629694940 1.813951560 0.048728700 C4 C 0.601494160 1.294071580 0.112475580 C5 C 0.666843900 1.253466780 0.116938830 C6 C 0.665136760 1.878633430 -0.038897900 C7 C 0.567055510 1.667981620 0.116328010 C8 C 0.677070240 1.933932070 0.023929210 C9 C 0.693696070 1.331275150 0.137354480 C10 C 0.603094360 1.734269340 0.028655760 C11 C 0.769196460 1.094246570 0.105098420 C12 C 0.654395820 1.450459910 0.153298760 C13 C 0.407309950 1.510410630 0.181055390 C14 C 0.558195370 1.620723340 0.052491210 C15 C 0.541474700 1.615788890 0.164280910 C16 C 0.590607740 1.490248290 0.148969550 C17 C 0.242065530 1.522081830 0.259455140 C18 C 0.564237100 1.411183960 0.128403720 C19 C 0.312907430 1.476558850 0.209300100 C20 C 0.540701940 1.588816290 0.095779170 C21 C 0.193196840 1.649516300 0.333266890 C22 C 0.610867370 1.778770430 0.093014410 C23 C 0.364353560 1.633867070 0.250610490 C24 C 0.433591440 1.589530940 0.201651460 C25 C 0.267273580 1.600933400 0.280421180 C26 C 0.076152600 1.532488350 0.337623150 C27 C 0.692507320 1.959423280 -0.021575280 C28 C 0.797984750 1.164381090 0.124375130 C29 C 0.095542690 1.608573850 0.360050900 N1 N 0.621718260 1.769139920 -0.014931620 N2 N 0.705655190 1.136236100 0.101268970 N3 N 0.146469720 1.489840450 0.288880610 H1 H 0.472687940 1.409134290 0.110547860 H2 H 0.602622480 1.711983630 -0.029228060 H3 H 0.581241570 1.233302640 0.096665590 H4 H 0.686345150 1.080720240 0.086669740 H5 H 0.676521380 1.508110320 0.168842700 H6 H 0.537947290 1.559893770 0.036694050 H7 H 0.561765660 1.676739140 0.180126040 H8 H 0.292695090 1.415763870 0.193476760 H9 H 0.632218830 1.842155190 0.107512240 H10 H 0.381414110 1.694722260 0.267853350 H11 H 0.128594880 1.433409700 0.273801670 H12 H 0.038315970 1.640757720 0.398682610 H13 H 0.848364120 1.128521880 0.126903150 H14 H 0.726714430 2.045327050 -0.041391230 H15 H 0.794730740 1.001131880 0.091638260 H16 H 0.676005950 1.895970150 -0.072628420 H17 H 0.004071480 1.501095240 0.356915560 O1 O 0.700829900 2.004659680 0.040835850 O2 O 0.213724700 1.718395970 0.352226640 O3 O 0.786873580 1.355938630 0.159936170 #END data_TH1_01132 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,-z 5 -x,-y,-z 6 +x,-y,+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,+z _cell_length_a 18.7048 _cell_length_b 41.1957 _cell_length_c 13.0692 _cell_angle_alpha 90.0 _cell_angle_beta 123.4843 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.007642390 0.702157470 0.655093890 C2 C -0.325135280 0.691826680 0.587416580 C3 C 0.111395780 0.608041330 0.811860410 C4 C -0.157478700 0.707527840 0.513109630 C5 C -0.237188680 0.704725840 0.500252670 C6 C 0.182578630 0.568060730 0.718432970 C7 C 0.042841840 0.658560660 0.803571480 C8 C 0.145987540 0.575904110 0.870467670 C9 C -0.241448530 0.694866290 0.599877680 C10 C 0.114284190 0.618237080 0.711410640 C11 C -0.390844520 0.709142080 0.373906480 C12 C -0.164931340 0.687816050 0.712808620 C13 C 0.056282480 0.724967820 0.765070350 C14 C 0.081302350 0.648764860 0.656559940 C15 C 0.001515590 0.683881950 0.840646490 C16 C -0.087077410 0.690536080 0.725524310 C17 C 0.141730450 0.771047840 0.880087580 C18 C -0.083697580 0.700464590 0.624750990 C19 C 0.099948550 0.752586960 0.771161380 C20 C 0.046145910 0.668506330 0.702751780 C21 C 0.182754480 0.780716580 1.096526820 C22 C 0.075067000 0.628757490 0.856993640 C23 C 0.093794970 0.733102190 0.972159520 C24 C 0.052981710 0.715053370 0.865923630 C25 C 0.138939850 0.761444130 0.981183370 C26 C 0.227368340 0.817352400 0.993617250 C27 C 0.181796470 0.556799600 0.815178070 C28 C -0.399418220 0.699796230 0.465968730 C29 C 0.227183610 0.809472150 1.094085800 N1 N 0.150071720 0.597797050 0.667193970 N2 N -0.312598070 0.711640210 0.389221570 N3 N 0.186214540 0.798948600 0.889240050 H1 H 0.010210190 0.709817050 0.577309210 H2 H 0.152072790 0.605141810 0.595312450 H3 H -0.154892370 0.715155570 0.435652600 H4 H -0.309399360 0.718688950 0.318058330 H5 H -0.170383760 0.680285420 0.787710600 H6 H 0.083846050 0.656404530 0.579078590 H7 H -0.001049230 0.676231440 0.918310400 H8 H 0.102498580 0.760208550 0.693668130 H9 H 0.073812920 0.620199420 0.934423340 H10 H 0.092861960 0.726361990 1.051591340 H11 H 0.188128140 0.805774840 0.816790870 H12 H 0.260360200 0.824528800 1.175307160 H13 H -0.462228140 0.698051210 0.450969940 H14 H 0.208009840 0.533159510 0.853673620 H15 H -0.445272150 0.715162520 0.283096610 H16 H 0.208901740 0.554218770 0.676145080 H17 H 0.260012710 0.838615420 0.990092380 O1 O 0.144044230 0.566572180 0.958100530 O2 O 0.181091380 0.772741270 1.185687450 O3 O -0.330192750 0.683257850 0.673175350 #END data_TH1_01133 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,1/2+z 3 1/2-x,+y,1/2+z 4 1/2+x,-y,+z _cell_length_a 16.815 _cell_length_b 18.837 _cell_length_c 13.3068 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.494008130 0.270970450 0.001400010 C2 C 0.781498650 0.406822760 0.146262030 C3 C 0.321039780 0.372262050 0.193130820 C4 C 0.623868040 0.339791380 -0.036838910 C5 C 0.693122880 0.372293020 0.001269780 C6 C 0.184709310 0.435515080 0.114475990 C7 C 0.443691330 0.308307030 0.166118110 C8 C 0.263949020 0.406200170 0.263665780 C9 C 0.708663180 0.372717640 0.105201460 C10 C 0.307004410 0.371841540 0.088858120 C11 C 0.814622280 0.436297400 -0.028417800 C12 C 0.654050140 0.340207800 0.170799530 C13 C 0.500359900 0.196287870 0.045424810 C14 C 0.361542880 0.339493920 0.022667770 C15 C 0.521343060 0.271034740 0.193818140 C16 C 0.586424900 0.308463340 0.133740470 C17 C 0.500450880 0.068806210 0.045183620 C18 C 0.571533380 0.308406410 0.029204330 C19 C 0.492974610 0.133607280 -0.007005060 C20 C 0.428881080 0.308252910 0.061564080 C21 C 0.523239520 0.000051010 0.205123060 C22 C 0.390393200 0.339901330 0.230607970 C23 C 0.522495060 0.132984420 0.200781630 C24 C 0.515211660 0.196280940 0.149970460 C25 C 0.515242040 0.068056740 0.149285310 C26 C 0.500281330 -0.058855480 0.043226030 C27 C 0.194631170 0.437773560 0.215435000 C28 C 0.833100880 0.438569710 0.070600210 C29 C 0.514490460 -0.063296900 0.143216840 N1 N 0.238702600 0.403732310 0.052197800 N2 N 0.746966840 0.404342810 -0.063099950 N3 N 0.493333480 0.004827380 -0.005292820 H1 H 0.482547810 0.270946500 -0.079260510 H2 H 0.228778860 0.403368170 -0.022438390 H3 H 0.612428690 0.339757450 -0.117177250 H4 H 0.735725560 0.403979660 -0.137437240 H5 H 0.667727120 0.341445890 0.250387860 H6 H 0.350152370 0.339457340 -0.057681720 H7 H 0.532783210 0.271063860 0.274357330 H8 H 0.481553990 0.133602050 -0.087347670 H9 H 0.399465910 0.341123270 0.311240790 H10 H 0.533873170 0.130603920 0.280894000 H11 H 0.482749070 0.005488880 -0.079779870 H12 H 0.519672440 -0.114488880 0.179435110 H13 H 0.887088100 0.464258340 0.095694310 H14 H 0.150835760 0.463326250 0.262710470 H15 H 0.852221630 0.459574650 -0.085714060 H16 H 0.133609970 0.458672630 0.077300980 H17 H 0.493609950 -0.105321210 -0.003979750 O1 O 0.275131370 0.407138600 0.354812460 O2 O 0.536111640 -0.001717900 0.295888090 O3 O 0.796097620 0.407771300 0.236633620 #END data_TH1_01134 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,+y,1/2-z 4 1/2-x,1/2-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,-y,1/2+z 8 1/2+x,1/2+y,1/2-z _cell_length_a 24.9969 _cell_length_b 11.0291 _cell_length_c 22.992 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.137625180 0.394750110 0.673666720 C2 C 0.203887450 0.565213800 0.446184970 C3 C 0.289888460 0.275515130 0.740950030 C4 C 0.138191450 0.564760350 0.595965750 C5 C 0.155067190 0.602949780 0.540390360 C6 C 0.326373710 0.349607740 0.849863350 C7 C 0.221525710 0.280385420 0.666744030 C8 C 0.342771150 0.230835010 0.761394520 C9 C 0.185864710 0.525937800 0.504870870 C10 C 0.258688490 0.353501770 0.775552850 C11 C 0.157350840 0.756611350 0.466219750 C12 C 0.199648490 0.410008610 0.525582550 C13 C 0.109010380 0.275936510 0.659580530 C14 C 0.208595940 0.395298420 0.755732770 C15 C 0.194522320 0.250680190 0.608867720 C16 C 0.183215050 0.372584500 0.579813230 C17 C 0.037894980 0.129581560 0.660951560 C18 C 0.152299990 0.450809980 0.615044500 C19 C 0.058585410 0.243164150 0.677869990 C20 C 0.190590530 0.358666110 0.701925640 C21 C 0.046842020 -0.069263540 0.607786260 C22 C 0.270406110 0.239677980 0.686160850 C23 C 0.119640860 0.086792250 0.607901400 C24 C 0.139900730 0.197611540 0.624374030 C25 C 0.068239970 0.050736420 0.625900910 C26 C -0.033824680 -0.015702310 0.662913600 C27 C 0.358331190 0.274541500 0.818775520 C28 C 0.187014140 0.687077470 0.429920460 C29 C -0.006751640 -0.095712430 0.629285810 N1 N 0.277967360 0.388616890 0.829450790 N2 N 0.141574740 0.716995830 0.519896520 N3 N -0.012674110 0.093848560 0.678603540 H1 H 0.113776240 0.455146000 0.700831150 H2 H 0.255575930 0.444421810 0.854138110 H3 H 0.114437020 0.624892020 0.623038260 H4 H 0.119538310 0.771952420 0.545386250 H5 H 0.223393420 0.352901610 0.497193050 H6 H 0.184826860 0.455458570 0.782775580 H7 H 0.218338870 0.190379780 0.581746030 H8 H 0.034841910 0.303340920 0.704930790 H9 H 0.295380690 0.179584060 0.660575660 H10 H 0.141989150 0.024040060 0.580950330 H11 H -0.034316660 0.150407510 0.703682360 H12 H -0.024574900 -0.181693750 0.617615900 H13 H 0.198874190 0.721010140 0.387711590 H14 H 0.396420820 0.245277790 0.836120620 H15 H 0.144436870 0.847337100 0.454892390 H16 H 0.337254780 0.383011730 0.892557290 H17 H -0.073667120 -0.033755390 0.679287930 O1 O 0.370574190 0.162822280 0.731862680 O2 O 0.072682760 -0.139301460 0.577254060 O3 O 0.230776970 0.499415450 0.414572220 #END data_TH1_01135 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,+z 3 1/4-x,1/4+y,1/4+z 4 1/4+x,1/4-y,1/4+z 5 +x,1/2+y,1/2+z 6 -x,1/2-y,1/2+z 7 1/4-x,3/4+y,3/4+z 8 1/4+x,3/4-y,3/4+z 9 1/2+x,+y,1/2+z 10 1/2-x,-y,1/2+z 11 3/4-x,1/4+y,3/4+z 12 3/4+x,1/4-y,3/4+z 13 1/2+x,1/2+y,+z 14 1/2-x,1/2-y,+z 15 3/4-x,3/4+y,1/4+z 16 3/4+x,3/4-y,1/4+z _cell_length_a 43.2183 _cell_length_b 17.8677 _cell_length_c 14.6027 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.221247080 0.499554540 0.515776580 C2 C 0.349892280 0.560589350 0.600565740 C3 C 0.177008620 0.651325730 0.704562930 C4 C 0.276380380 0.533248280 0.459821010 C5 C 0.307463300 0.547768150 0.483166220 C6 C 0.131444010 0.751106770 0.646703310 C7 C 0.213450660 0.553121010 0.668677550 C8 C 0.162742400 0.702028070 0.773397730 C9 C 0.317174890 0.545383170 0.575120700 C10 C 0.167841510 0.653301770 0.612106070 C11 C 0.359228330 0.578985610 0.436345860 C12 C 0.295409060 0.528282320 0.643671540 C13 C 0.216002440 0.423050550 0.559826780 C14 C 0.181523840 0.604956170 0.547420880 C15 C 0.238606220 0.494800290 0.686254000 C16 C 0.265062340 0.514098510 0.621014440 C17 C 0.200236340 0.294359190 0.568229050 C18 C 0.255613600 0.516670340 0.528404970 C19 C 0.203533860 0.361084950 0.517610250 C20 C 0.204031670 0.555673370 0.576041210 C21 C 0.206167350 0.220942590 0.714581700 C22 C 0.200069990 0.600346670 0.731716350 C23 C 0.222194590 0.355251670 0.701750410 C24 C 0.225428910 0.420425200 0.652454310 C25 C 0.209531730 0.290994850 0.660513200 C26 C 0.184286990 0.165533650 0.575124930 C27 C 0.139192170 0.752057510 0.736568730 C28 C 0.370071110 0.577601470 0.523353640 C29 C 0.192755100 0.158545580 0.664016590 N1 N 0.145141730 0.703532130 0.585587750 N2 N 0.328933810 0.564630040 0.415856280 N3 N 0.187779560 0.231037000 0.527832410 H1 H 0.213969980 0.501550950 0.444313500 H2 H 0.138617610 0.704849550 0.519397590 H3 H 0.269121920 0.535233310 0.388647240 H4 H 0.321933570 0.566310120 0.350105970 H5 H 0.303616370 0.526895110 0.713797530 H6 H 0.174282700 0.606925100 0.476230930 H7 H 0.245871940 0.492812920 0.757609610 H8 H 0.196285740 0.363093800 0.446428270 H9 H 0.206611040 0.600207030 0.803380630 H10 H 0.229122820 0.350843400 0.772891200 H11 H 0.181143640 0.233570920 0.461792710 H12 H 0.189693700 0.105961970 0.699567450 H13 H 0.394171730 0.589213440 0.537356660 H14 H 0.127931580 0.790373540 0.783226660 H15 H 0.373867910 0.591498560 0.378117510 H16 H 0.114007890 0.787846660 0.618096460 H17 H 0.174287530 0.119810050 0.536442640 O1 O 0.170424350 0.701171740 0.854317160 O2 O 0.214124790 0.216890010 0.795121780 O3 O 0.358810440 0.558805400 0.680343760 #END data_TH1_01136 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 +x,-y,1/2+z _cell_length_a 12.9081 _cell_length_b 12.3551 _cell_length_c 21.3496 _cell_angle_alpha 90.0 _cell_angle_beta 30.4851 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.800849390 0.390731000 0.290159500 C2 C 1.049184590 0.654971480 -0.050427580 C3 C 1.379102330 0.244442670 0.035790350 C4 C 0.807774540 0.577689060 0.231726250 C5 C 0.870872630 0.639254880 0.146717910 C6 C 1.529133970 0.247249260 0.079795020 C7 C 1.114041740 0.292184060 0.100232420 C8 C 1.579572500 0.192413430 -0.055865880 C9 C 0.981841590 0.590868670 0.039872890 C10 C 1.266596570 0.294175900 0.142648520 C11 C 0.883648120 0.810255720 0.086390450 C12 C 1.029185470 0.479950070 0.018882850 C13 C 0.684161640 0.298346630 0.319642440 C14 C 1.076645890 0.343254590 0.228952280 C15 C 1.005809780 0.299365760 0.093374270 C16 C 0.967734800 0.419736460 0.101746780 C17 C 0.404759880 0.176438540 0.447054590 C18 C 0.856367890 0.469320640 0.208686190 C19 C 0.491100680 0.263262990 0.435769670 C20 C 1.002598110 0.341843170 0.207169450 C21 C 0.424455110 0.034632920 0.352123170 C22 C 1.299404980 0.244318420 0.016102650 C23 C 0.710914330 0.163938920 0.223957280 C24 C 0.795430200 0.248665480 0.212765790 C25 C 0.513928570 0.126258900 0.341372160 C26 C 0.123149720 0.055160820 0.576404710 C27 C 1.644909390 0.198081540 -0.024732020 C28 C 0.990662380 0.768738900 -0.018050290 C29 C 0.219859660 0.003399350 0.478608250 N1 N 1.345422310 0.294173150 0.161770430 N2 N 0.824547710 0.748431760 0.167112430 N3 N 0.210943790 0.139175810 0.562482060 H1 H 0.714939050 0.429032340 0.372648080 H2 H 1.264661590 0.329803780 0.238294140 H3 H 0.722204240 0.615808900 0.313900640 H4 H 0.745142880 0.782887280 0.243619700 H5 H 1.114808350 0.445122340 -0.064226310 H6 H 0.991019470 0.381415540 0.311130000 H7 H 1.091604520 0.261124790 0.011005220 H8 H 0.405573900 0.301427080 0.517915690 H9 H 1.389723160 0.205365490 -0.067044340 H10 H 0.790981260 0.123591440 0.144429050 H11 H 0.133106070 0.175199630 0.637975420 H12 H 0.146328050 -0.062819750 0.492647960 H13 H 1.035211320 0.819759830 -0.080092730 H14 H 1.789626270 0.161692160 -0.087783530 H15 H 0.838784390 0.894553330 0.111985860 H16 H 1.575141130 0.252260070 0.104471030 H17 H -0.028835600 0.033106150 0.671018990 O1 O 1.679992480 0.148661650 -0.149610420 O2 O 0.517214690 -0.010204960 0.261098000 O3 O 1.146116330 0.614279090 -0.144142170 #END data_TH1_01137 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,+y,1/2-z 4 1/2-x,1/2-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,-y,1/2+z 8 1/2+x,1/2+y,1/2-z _cell_length_a 31.1332 _cell_length_b 14.8244 _cell_length_c 13.8394 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.848878550 0.999952780 0.215828160 C2 C 0.686817210 0.999973200 0.009206890 C3 C 0.911632560 1.223278710 0.074390330 C4 C 0.765712590 0.999958630 0.220156840 C5 C 0.726979600 0.999970920 0.167356910 C6 C 0.949048150 1.362883630 0.179853060 C7 C 0.872842770 1.082193790 0.071824380 C8 C 0.932731070 1.298120180 0.020860550 C9 C 0.727456530 0.999967200 0.065661240 C10 C 0.910439900 1.222418050 0.176051740 C11 C 0.649737310 1.000033970 0.165669860 C12 C 0.767192340 0.999960080 0.017196510 C13 C 0.871875340 0.917755310 0.173926140 C14 C 0.890350930 1.151097250 0.226063860 C15 C 0.850637990 0.999955560 0.027900120 C16 C 0.805027580 0.999951810 0.068609930 C17 C 0.910452320 0.777495650 0.176041050 C18 C 0.804097230 0.999949090 0.170716750 C19 C 0.890358770 0.848809710 0.226056030 C20 C 0.871873000 1.082147280 0.173928830 C21 C 0.932738030 0.701792320 0.020848170 C22 C 0.892465710 1.151857720 0.023133960 C23 C 0.892467520 0.848050170 0.023127880 C24 C 0.872843980 0.917710800 0.071820700 C25 C 0.911640780 0.776633350 0.074379730 C26 C 0.949075640 0.637047970 0.179838920 C27 C 0.951321270 1.367804580 0.082261750 C28 C 0.647943620 1.000029510 0.067885750 C29 C 0.951344140 0.632126050 0.082247370 N1 N 0.929328310 1.292798550 0.226296190 N2 N 0.687826670 0.999999590 0.214851950 N3 N 0.929351670 0.707127090 0.226284800 H1 H 0.848140880 0.999955840 0.294606820 H2 H 0.928437680 1.292044540 0.299035270 H3 H 0.764992270 0.999964500 0.298626830 H4 H 0.687561300 1.000007430 0.287620640 H5 H 0.766467320 0.999967220 -0.061113270 H6 H 0.889608220 1.151071980 0.304532870 H7 H 0.851374340 0.999959870 -0.050759400 H8 H 0.889620850 0.848836320 0.304525190 H9 H 0.893931600 1.154505620 -0.055071990 H10 H 0.893930840 0.845405580 -0.055078380 H11 H 0.928463820 0.707882380 0.299024060 H12 H 0.967177150 0.575797600 0.047632310 H13 H 0.617300050 1.000061360 0.031071300 H14 H 0.967144670 1.424146330 0.047649500 H15 H 0.621207580 1.000063300 0.210466190 H16 H 0.962667600 1.413995730 0.226646490 H17 H 0.962705980 0.585947560 0.226630500 O1 O 0.934097990 1.300107940 -0.067755290 O2 O 0.934123330 0.699827310 -0.067766710 O3 O 0.686558910 0.999999350 -0.079485920 #END data_TH1_01138 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,-y,1/2-z 3 -x,1/2+y,1/2-z 4 1/2-x,1/2-y,+z 5 -x,-y,-z 6 1/2-x,+y,1/2+z 7 +x,1/2-y,1/2+z 8 1/2+x,1/2+y,-z _cell_length_a 23.8752 _cell_length_b 11.3216 _cell_length_c 21.7447 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.875656550 0.842087830 0.087419380 C2 C 0.819001060 0.616860590 0.318745470 C3 C 0.962603750 1.149590280 0.155313030 C4 C 0.875707400 0.654932030 0.155908070 C5 C 0.861268860 0.603320860 0.212752300 C6 C 1.068102080 1.212060590 0.111064570 C7 C 0.883426640 1.016833930 0.153525860 C8 C 0.990124490 1.256768480 0.180797780 C9 C 0.834432680 0.670329590 0.258624840 C10 C 0.988943670 1.080720470 0.109842990 C11 C 0.859841600 0.433216840 0.278974570 C12 C 0.822160610 0.789838770 0.247013750 C13 C 0.819462850 0.892018890 0.066137400 C14 C 0.962453980 0.979270070 0.085997520 C15 C 0.826081630 0.967866100 0.171447880 C16 C 0.836223600 0.840360520 0.191562040 C17 C 0.742995850 0.928005910 -0.003114330 C18 C 0.863158780 0.772077810 0.145884900 C19 C 0.795352860 0.875512350 0.009253240 C20 C 0.910336470 0.948450390 0.107872080 C21 C 0.660481920 1.052062960 0.029408800 C22 C 0.909343150 1.115825310 0.176744060 C23 C 0.741402170 1.011531220 0.099618220 C24 C 0.792502440 0.960369320 0.111769500 C25 C 0.715703480 0.996274790 0.041921820 C26 C 0.666869710 0.962939610 -0.073218920 C27 C 1.045095060 1.282079790 0.154797910 C28 C 0.834007480 0.492655370 0.324990570 C29 C 0.638421610 1.029569480 -0.031980350 N1 N 1.041358360 1.114167290 0.088844190 N2 N 0.873304590 0.485739990 0.224316330 N3 N 0.717606940 0.913155990 -0.059853810 H1 H 0.896440480 0.789363260 0.052196170 H2 H 1.060127770 1.064760630 0.056306720 H3 H 0.896411650 0.602447060 0.120811320 H4 H 0.892511170 0.437961650 0.191429080 H5 H 0.801486810 0.839020440 0.283265380 H6 H 0.983140460 0.926725440 0.050912290 H7 H 0.805333190 1.020512960 0.206619890 H8 H 0.816068130 0.822996040 -0.025822950 H9 H 0.890185360 1.170702800 0.211762720 H10 H 0.719318680 1.064586210 0.133295590 H11 H 0.737210740 0.864273550 -0.092010560 H12 H 0.598356780 1.067776370 -0.043941950 H13 H 0.823905280 0.448615290 0.367712180 H14 H 1.067312910 1.358945040 0.171446540 H15 H 0.871305260 0.340934400 0.282767020 H16 H 1.108885360 1.229450860 0.091208350 H17 H 0.651151410 0.945263990 -0.119032050 O1 O 0.967853000 1.317951080 0.220469800 O2 O 0.636025920 1.111928620 0.068061350 O3 O 0.795603530 0.673817060 0.359331410 #END data_TH1_01139 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 47.986 _cell_length_b 15.0206 _cell_length_c 13.1338 _cell_angle_alpha 90.0 _cell_angle_beta 86.0773 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.344454220 0.671938120 0.868066290 C2 C 0.344513060 0.965730850 0.581542040 C3 C 0.413709720 0.519756540 0.733013760 C4 C 0.344422400 0.841953610 0.835234400 C5 C 0.344440640 0.911574680 0.763217940 C6 C 0.456895400 0.462129290 0.848406500 C7 C 0.370008730 0.598125440 0.723596300 C8 C 0.436922170 0.467548940 0.681440950 C9 C 0.344495500 0.892867340 0.658194950 C10 C 0.413386950 0.539913800 0.837745400 C11 C 0.344432050 1.068485080 0.726814040 C12 C 0.344534840 0.803543740 0.625869690 C13 C 0.319032920 0.617751420 0.841221190 C14 C 0.391267020 0.589456480 0.885865430 C15 C 0.344558920 0.635580810 0.674382760 C16 C 0.344518280 0.735507930 0.696048300 C17 C 0.275613990 0.539479550 0.871294530 C18 C 0.344461020 0.755209820 0.801293820 C19 C 0.297661820 0.589162570 0.908658400 C20 C 0.369937900 0.617907070 0.828824990 C21 C 0.252265580 0.466986970 0.726404410 C22 C 0.391614720 0.549760220 0.676759890 C23 C 0.297538830 0.549477500 0.699666590 C24 C 0.319075570 0.597971840 0.735997830 C25 C 0.275403240 0.519329290 0.766691060 C26 C 0.232135930 0.461406700 0.903144440 C27 C 0.458473660 0.440486640 0.748065240 C28 C 0.344483690 1.055081110 0.624820220 C29 C 0.230666270 0.439764430 0.803543160 N1 N 0.435160210 0.510299370 0.892905680 N2 N 0.344408710 0.999542910 0.794799600 N3 N 0.253803450 0.509713930 0.937073850 H1 H 0.344411630 0.687179230 0.949257240 H2 H 0.434886460 0.524797700 0.967835200 H3 H 0.344380850 0.857105540 0.916113520 H4 H 0.344371090 1.012774570 0.869982820 H5 H 0.344579770 0.791361340 0.544506970 H6 H 0.391215820 0.604653790 0.966735840 H7 H 0.344603730 0.620363230 0.593313920 H8 H 0.297626690 0.604350190 0.989527220 H9 H 0.392478140 0.533139330 0.596288340 H10 H 0.296763410 0.532856950 0.619592730 H11 H 0.253997060 0.524208010 1.011890990 H12 H 0.213248780 0.401452120 0.779073900 H13 H 0.344502230 1.111026570 0.572973620 H14 H 0.475945170 0.402297470 0.715097370 H15 H 0.344405810 1.134362140 0.760368870 H16 H 0.472702020 0.442618800 0.899084920 H17 H 0.216291820 0.441780210 0.961534370 O1 O 0.437586860 0.449313310 0.590202390 O2 O 0.251706270 0.448710480 0.635473200 O3 O 0.344569770 0.950787690 0.489642630 #END data_TH1_01140 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,1/2+z 3 1/2-x,+y,1/2+z 4 1/2+x,-y,+z _cell_length_a 12.9328 _cell_length_b 17.1834 _cell_length_c 11.1635 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.075361500 0.727956820 0.078048550 C2 C 0.477854040 0.596544470 0.185513560 C3 C 0.167127400 0.957804230 -0.035320800 C4 C 0.207762470 0.616207550 0.051418290 C5 C 0.306258000 0.586174650 0.079627000 C6 C 0.097184810 1.021246340 -0.250373810 C7 C 0.169519640 0.850634920 0.104656580 C8 C 0.201888140 1.037382980 -0.068750940 C9 C 0.373804570 0.627634420 0.155126840 C10 C 0.100385760 0.915062890 -0.110083920 C11 C 0.433088460 0.484699690 0.059062160 C12 C 0.341714370 0.699653300 0.202237240 C13 C 0.029720260 0.742057670 0.202382540 C14 C 0.067904050 0.839651500 -0.077480920 C15 C 0.198759500 0.805737690 0.217805170 C16 C 0.245612710 0.729056960 0.174798980 C17 C -0.096538740 0.735684180 0.359803100 C18 C 0.178524780 0.686829700 0.098873590 C19 C -0.065888300 0.717778100 0.241768260 C20 C 0.102478020 0.808338840 0.028768100 C21 C -0.062034590 0.796948730 0.561032770 C22 C 0.201138260 0.924231110 0.072692700 C23 C 0.066681830 0.801736140 0.393544130 C24 C 0.096724100 0.784315960 0.278367560 C25 C -0.030552850 0.777725170 0.436384570 C26 C -0.224087050 0.728620450 0.516188160 C27 C 0.161231110 1.065419970 -0.182610650 C28 C 0.501700890 0.521585070 0.131024800 C29 C -0.164389290 0.768819260 0.594345100 N1 N 0.067047270 0.948254440 -0.216327080 N2 N 0.338060940 0.515324820 0.033376540 N3 N -0.192186560 0.712138310 0.402206440 H1 H 0.023635650 0.695352940 0.019458670 H2 H 0.019292890 0.917567830 -0.269684880 H3 H 0.156217000 0.583751690 -0.006940940 H4 H 0.289606580 0.485760620 -0.020631700 H5 H 0.395509450 0.730138160 0.260057040 H6 H 0.016381870 0.807153860 -0.135812830 H7 H 0.250410770 0.838294950 0.276298620 H8 H -0.117395420 0.685307650 0.183382780 H9 H 0.252467810 0.958637280 0.128263590 H10 H 0.115673450 0.834005010 0.454703850 H11 H -0.239277620 0.682063880 0.347255350 H12 H -0.191822200 0.780948830 0.683942170 H13 H 0.576304200 0.495842800 0.149644480 H14 H 0.183676920 1.122966020 -0.212007590 H15 H 0.449421430 0.428986250 0.017801980 H16 H 0.066209510 1.041084240 -0.335194070 H17 H -0.300315520 0.707259870 0.539317350 O1 O 0.260080450 1.075571550 -0.004796480 O2 O -0.005622230 0.833567410 0.629166130 O3 O 0.537874050 0.631823130 0.251139070 #END data_TH1_01141 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 27.5327 _cell_length_b 15.637 _cell_length_c 16.6381 _cell_angle_alpha 90.0 _cell_angle_beta 54.975 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.145369710 0.499039260 0.569391730 C2 C 0.237301610 0.182214830 0.350490310 C3 C 0.055828030 0.598390480 0.445194090 C4 C 0.157438610 0.334742680 0.568892000 C5 C 0.180493490 0.259073090 0.513111970 C6 C -0.061533930 0.653911550 0.563916530 C7 C 0.141500600 0.538738310 0.430559470 C8 C 0.027760070 0.631915070 0.397364030 C9 C 0.212772290 0.261591500 0.410086010 C10 C 0.024157330 0.594562810 0.548083530 C11 C 0.193486450 0.106560430 0.506868200 C12 C 0.221769090 0.340810250 0.363308350 C13 C 0.200765020 0.554950720 0.522597890 C14 C 0.051220170 0.562664400 0.592651720 C15 C 0.204871790 0.505426010 0.379057640 C16 C 0.199298250 0.414728080 0.417630870 C17 C 0.271977250 0.647904180 0.517309550 C18 C 0.166965560 0.411308670 0.521046400 C19 C 0.219593340 0.598904200 0.571742760 C20 C 0.109199410 0.535246370 0.533967240 C21 C 0.359913170 0.703389140 0.356119200 C22 C 0.115015490 0.569894540 0.387188690 C23 C 0.284235720 0.606304540 0.366176060 C24 C 0.233117390 0.558451360 0.419182750 C25 C 0.304608290 0.651930000 0.414300840 C26 C 0.342751290 0.740945580 0.513716390 C27 C -0.033594390 0.659323170 0.465495790 C28 C 0.224888420 0.104534500 0.407672570 C29 C 0.376174070 0.747527580 0.414614550 N1 N -0.034083630 0.622649290 0.604975200 N2 N 0.171698940 0.181017770 0.558942750 N3 N 0.292130960 0.692878730 0.564469160 H1 H 0.120424370 0.496361190 0.649179280 H2 H -0.056661100 0.619853540 0.678581170 H3 H 0.132587090 0.332103340 0.648367980 H4 H 0.148586580 0.179364960 0.632668140 H5 H 0.246796140 0.340591410 0.283910700 H6 H 0.026389920 0.559984590 0.672123220 H7 H 0.229775360 0.508098680 0.299391240 H8 H 0.194733370 0.596227650 0.651218300 H9 H 0.138184320 0.573684080 0.308207580 H10 H 0.310352940 0.610723230 0.286828540 H11 H 0.268712290 0.689907600 0.638179850 H12 H 0.416000730 0.786079750 0.376572730 H13 H 0.241538530 0.044589060 0.368568150 H14 H -0.056523550 0.684354650 0.435246760 H15 H 0.183832150 0.049524630 0.550588440 H16 H -0.107092520 0.673955820 0.615669180 H17 H 0.354123150 0.773259880 0.558400420 O1 O 0.054624460 0.635749610 0.307782550 O2 O 0.388975920 0.707733620 0.266266460 O3 O 0.265545890 0.183076260 0.260599720 #END data_TH1_01142 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 +z,+x,+y 3 +y,+z,+x 4 -x,-y,-z 5 -z,-x,-y 6 -y,-z,-x _cell_length_a 17.4125 _cell_length_b 17.4125 _cell_length_c 17.4125 _cell_angle_alpha 107.5413 _cell_angle_beta 107.5413 _cell_angle_gamma 107.5413 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.791510820 0.725074740 0.253875190 C2 C 0.857904140 0.654475630 -0.061580840 C3 C 0.603186780 0.460593310 0.185287100 C4 C 0.904341150 0.738055840 0.184348290 C5 C 0.917770590 0.719652550 0.106093910 C6 C 0.626214030 0.381946550 0.303065720 C7 C 0.655434700 0.586580750 0.152446000 C8 C 0.535609950 0.369217100 0.157231110 C9 C 0.844567030 0.674249430 0.021408360 C10 C 0.677328080 0.506823610 0.269335430 C11 C 1.018490100 0.729114470 0.036741490 C12 C 0.757547470 0.647364160 0.015800240 C13 C 0.732948640 0.774398430 0.241030950 C14 C 0.740990210 0.593453380 0.295250150 C15 C 0.655075720 0.641047150 0.098153050 C16 C 0.744313080 0.665265110 0.092104580 C17 C 0.686431070 0.891474240 0.280135590 C18 C 0.818408510 0.710917390 0.176735550 C19 C 0.747175320 0.854791140 0.302586940 C20 C 0.729581350 0.632275070 0.237041380 C21 C 0.547824830 0.884765120 0.171699610 C22 C 0.593364730 0.502034660 0.127267690 C23 C 0.599590220 0.764688130 0.134637520 C24 C 0.658804650 0.728782510 0.156435970 C25 C 0.612330740 0.846734140 0.196125440 C26 C 0.641057250 1.009456850 0.320693950 C27 C 0.553468320 0.333877020 0.223275280 C28 C 0.951074190 0.685757900 -0.046667730 C29 C 0.568519400 0.969897500 0.241138130 N1 N 0.686816730 0.465867630 0.326288360 N2 N 1.003328580 0.746009330 0.111402690 N3 N 0.698792080 0.972200920 0.340513500 H1 H 0.848703930 0.760295110 0.319153040 H2 H 0.739917100 0.499070000 0.386395780 H3 H 0.961291030 0.773133840 0.249383040 H4 H 1.055609390 0.778483140 0.172066350 H5 H 0.702618850 0.612538480 -0.050372020 H6 H 0.797969560 0.628560870 0.360265140 H7 H 0.597969240 0.605873710 0.032973520 H8 H 0.804147400 0.889853210 0.367605010 H9 H 0.535565010 0.464680950 0.063045270 H10 H 0.541902260 0.731910230 0.070541040 H11 H 0.751857960 1.004098150 0.400586900 H12 H 0.524079730 1.001057520 0.227463260 H13 H 0.965236800 0.673389710 -0.104429850 H14 H 0.506732060 0.267630750 0.206859830 H15 H 1.088104350 0.752855150 0.049135530 H16 H 0.640587790 0.356810820 0.352963900 H17 H 0.657512110 1.072686530 0.373080850 O1 O 0.470525430 0.327805820 0.084226010 O2 O 0.482797850 0.846769190 0.098807420 O3 O 0.794949520 0.614941990 -0.136032200 #END data_TH1_01143 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,-y,1/2-z 3 -x,1/2+y,1/2-z 4 1/2-x,1/2-y,+z 5 -x,-y,-z 6 1/2-x,+y,1/2+z 7 +x,1/2-y,1/2+z 8 1/2+x,1/2+y,-z _cell_length_a 41.2752 _cell_length_b 28.6514 _cell_length_c 6.9272 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.606969210 0.528383340 0.561154690 C2 C 0.485655600 0.566074560 0.168589260 C3 C 0.669098650 0.626250940 0.266359190 C4 C 0.545785080 0.547905250 0.580090490 C5 C 0.516758290 0.556911650 0.479442660 C6 C 0.708484370 0.688174820 0.469473340 C7 C 0.629585570 0.564071500 0.268928860 C8 C 0.689910330 0.659022430 0.155315080 C9 C 0.516121790 0.556630140 0.276298890 C10 C 0.669140920 0.626263620 0.469540840 C11 C 0.459881180 0.575062750 0.485630900 C12 C 0.544904140 0.547224060 0.174598440 C13 C 0.617123960 0.481392900 0.476317060 C14 C 0.649311090 0.595028130 0.573363100 C15 C 0.606440230 0.527661990 0.185647290 C16 C 0.573256880 0.538428050 0.272588450 C17 C 0.634677520 0.401486860 0.478643430 C18 C 0.573563050 0.538813360 0.476609510 C19 C 0.625895640 0.442311270 0.579546500 C20 C 0.629859300 0.564443930 0.472950960 C21 C 0.643712050 0.357757200 0.167520340 C22 C 0.648956760 0.594581460 0.167837690 C23 C 0.625419120 0.441098100 0.174056500 C24 C 0.616842330 0.480974750 0.272294990 C25 C 0.634498670 0.400604710 0.275497840 C26 C 0.652266960 0.321477710 0.484328800 C27 C 0.709591640 0.689966610 0.274202640 C28 C 0.457610990 0.575320040 0.290579480 C29 C 0.652608200 0.318297990 0.289260100 N1 N 0.688987390 0.657471110 0.566097360 N2 N 0.488397290 0.566190240 0.579134090 N3 N 0.643626840 0.361585640 0.578084020 H1 H 0.607191200 0.528687890 0.718565760 H2 H 0.688979470 0.657419120 0.711481940 H3 H 0.546017070 0.548206630 0.736882970 H4 H 0.488909010 0.566376480 0.724484800 H5 H 0.543610670 0.547268620 0.018304500 H6 H 0.649524170 0.595319040 0.730157040 H7 H 0.606218990 0.527361690 0.028474100 H8 H 0.626116270 0.442627260 0.736339080 H9 H 0.649481860 0.595446270 0.011425780 H10 H 0.625532260 0.439289760 0.017752840 H11 H 0.643737920 0.362295480 0.723437680 H12 H 0.659564060 0.286069260 0.219330290 H13 H 0.434696300 0.582464790 0.220852960 H14 H 0.725270110 0.714660870 0.201968760 H15 H 0.439314820 0.581844910 0.578618430 H16 H 0.722925420 0.710878420 0.560185430 H17 H 0.658796620 0.292541220 0.577132310 O1 O 0.690210350 0.659559770 -0.021859440 O2 O 0.643719340 0.356293320 -0.009573450 O3 O 0.484606390 0.566002080 -0.008497590 #END data_TH1_01144 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,-z _cell_length_a 25.3754 _cell_length_b 12.9947 _cell_length_c 10.4696 _cell_angle_alpha 90.0 _cell_angle_beta 96.3813 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.334087540 0.761787060 0.889097470 C2 C 0.318940920 0.596695110 1.398363040 C3 C 0.189286000 0.641107440 0.689820570 C4 C 0.337027120 0.791734950 1.134352620 C5 C 0.333071170 0.748728720 1.256565090 C6 C 0.117637470 0.767669900 0.542346270 C7 C 0.271817620 0.621577740 0.826585400 C8 C 0.140162780 0.594273980 0.623730420 C9 C 0.323190030 0.642916350 1.269980630 C10 C 0.199685480 0.746927190 0.678659160 C11 C 0.335214180 0.770625020 1.485174580 C12 C 0.317285600 0.580398930 1.159564600 C13 C 0.376866870 0.694471840 0.839859830 C14 C 0.246400350 0.790513770 0.741735670 C15 C 0.315795530 0.565984860 0.911290940 C16 C 0.321131910 0.622240050 1.040207880 C17 C 0.457028410 0.656299340 0.747074010 C18 C 0.331070410 0.728617060 1.028074040 C19 C 0.421243300 0.728939320 0.788219710 C20 C 0.281782420 0.727955420 0.814575130 C21 C 0.485079070 0.472810800 0.715454980 C22 C 0.226203490 0.579169630 0.764948930 C23 C 0.401925980 0.517289280 0.811684400 C24 C 0.366954660 0.588074940 0.851887590 C25 C 0.447625650 0.550130070 0.758512930 C26 C 0.537460640 0.619823030 0.653934770 C27 C 0.105251710 0.666575430 0.549095240 C28 C 0.325781950 0.669571580 1.504733270 C29 C 0.530768140 0.516725150 0.662211750 N1 N 0.163280060 0.807686860 0.604661610 N2 N 0.338851360 0.810064650 1.365395860 N3 N 0.502032240 0.688389980 0.694698060 H1 H 0.341753030 0.843867430 0.879793810 H2 H 0.170801990 0.883384510 0.596807050 H3 H 0.344660510 0.873489880 1.125042210 H4 H 0.345916540 0.885756870 1.355571160 H5 H 0.309704080 0.499255400 1.173122960 H6 H 0.254052330 0.872268190 0.732496380 H7 H 0.308137370 0.484030160 0.920580070 H8 H 0.428865150 0.810702990 0.778958240 H9 H 0.217038170 0.498001370 0.771608220 H10 H 0.395821900 0.435043620 0.819165590 H11 H 0.508681140 0.764394360 0.686603050 H12 H 0.559509230 0.464441940 0.629112220 H13 H 0.323120560 0.640703480 1.600695370 H14 H 0.068824610 0.637244540 0.498689730 H15 H 0.340409840 0.825906280 1.562990280 H16 H 0.092201890 0.822531950 0.487394360 H17 H 0.571144550 0.653863230 0.614676020 O1 O 0.130372080 0.502185280 0.632301450 O2 O 0.477574190 0.379912450 0.724579640 O3 O 0.310326640 0.504624280 1.412052190 #END data_TH1_01145 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,1/2+y,1/2-z 4 1/2-x,-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,1/2-y,1/2+z 8 1/2+x,+y,1/2-z _cell_length_a 31.3448 _cell_length_b 13.6007 _cell_length_c 12.1838 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.883512480 0.611480820 0.745338960 C2 C 0.852345670 0.399381990 1.150416900 C3 C 0.794032410 0.463914170 0.532659820 C4 C 0.866607500 0.614916580 0.953377360 C5 C 0.859183400 0.560747970 1.050184960 C6 C 0.736125110 0.568893920 0.404528470 C7 C 0.851494770 0.463632590 0.664746590 C8 C 0.764110210 0.408224750 0.461206660 C9 C 0.860123220 0.457290590 1.048844500 C10 C 0.793347830 0.567345410 0.536005410 C11 C 0.843503060 0.558131280 1.243382750 C12 C 0.868586110 0.408446250 0.949379340 C13 C 0.926572040 0.570738210 0.708179760 C14 C 0.821874150 0.619398430 0.604053220 C15 C 0.885422840 0.420307260 0.740662910 C16 C 0.875837740 0.461193720 0.854814350 C17 C 0.999304030 0.576103090 0.646540950 C18 C 0.874805530 0.565064250 0.857291240 C19 C 0.961804040 0.625347950 0.679154400 C20 C 0.850474870 0.567501110 0.667332940 C21 C 1.040150560 0.419964500 0.609381320 C22 C 0.823629950 0.412951490 0.598278160 C23 C 0.964262210 0.418932680 0.673772170 C24 C 0.927633850 0.466870460 0.705618860 C25 C 1.000785300 0.472705850 0.643634090 C26 C 1.072118520 0.583184440 0.584835430 C27 C 0.735115630 0.469536080 0.397477140 C28 C 0.843950360 0.458627030 1.247727940 C29 C 1.075664370 0.484020270 0.580241710 N1 N 0.764183830 0.617295860 0.471340640 N2 N 0.850836780 0.608612130 1.148185340 N3 N 1.035294680 0.628826800 0.616826070 H1 H 0.882709690 0.691619890 0.747298410 H2 H 0.763750440 0.691303530 0.473862020 H3 H 0.865809480 0.694741780 0.955292250 H4 H 0.850177290 0.682642190 1.148953400 H5 H 0.869083650 0.328766980 0.951076890 H6 H 0.821086020 0.699222970 0.606031860 H7 H 0.886220950 0.340289220 0.738705170 H8 H 0.960992860 0.705171680 0.681108140 H9 H 0.823348570 0.333351290 0.593839150 H10 H 0.966430190 0.339436440 0.670654830 H11 H 1.034163200 0.702804950 0.618965410 H12 H 1.105236060 0.450098030 0.554584120 H13 H 0.838025540 0.420815470 1.324318950 H14 H 0.712530590 0.433396120 0.343844190 H15 H 0.837332900 0.603373460 1.314805860 H16 H 0.714840390 0.615651780 0.357826970 H17 H 1.098149970 0.631954920 0.563507290 O1 O 0.764200440 0.318045600 0.457164120 O2 O 1.042074260 0.329864460 0.606275090 O3 O 0.853014970 0.309144290 1.150927090 #END data_TH1_01146 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,+y,1/2-z 4 1/2-x,1/2-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,-y,1/2+z 8 1/2+x,1/2+y,1/2-z _cell_length_a 12.071 _cell_length_b 17.3638 _cell_length_c 25.2694 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.274895870 0.345684230 0.660103550 C2 C -0.023805750 0.343183400 0.480354040 C3 C 0.167232570 0.554743530 0.736664560 C4 C 0.131876180 0.272661470 0.602490470 C5 C 0.060161420 0.274287050 0.558460260 C6 C 0.114832640 0.557873690 0.844077620 C7 C 0.228174630 0.483142530 0.660059530 C8 C 0.130699800 0.628846760 0.760446390 C9 C 0.051530530 0.340793520 0.526884980 C10 C 0.175410670 0.487406840 0.767425670 C11 C -0.073254420 0.210192010 0.503179520 C12 C 0.115553300 0.405840760 0.539851140 C13 C 0.385272770 0.368727760 0.635125390 C14 C 0.210161290 0.417453660 0.744461010 C15 C 0.260451950 0.469328630 0.602380160 C16 C 0.185587350 0.404359700 0.582811050 C17 C 0.579317340 0.359635970 0.615132900 C18 C 0.193480390 0.337201330 0.614191620 C19 C 0.484580980 0.330643910 0.640990190 C20 C 0.236039230 0.415939860 0.691396410 C21 C 0.672037920 0.457586480 0.556322670 C22 C 0.194247320 0.551367270 0.682541340 C23 C 0.470036590 0.464114710 0.578546500 C24 C 0.377488740 0.435903980 0.603756230 C25 C 0.572696050 0.426474180 0.583779050 C26 C 0.773769020 0.349435310 0.595637020 C27 C 0.105210420 0.624643040 0.816749720 C28 C -0.085436490 0.272238730 0.471221340 C29 C 0.773073850 0.413373900 0.564936510 N1 N 0.148766200 0.490906990 0.820677750 N2 N -0.002965950 0.210368390 0.545610490 N3 N 0.680459140 0.322720580 0.620213700 H1 H 0.280946630 0.293854120 0.684302320 H2 H 0.154678820 0.442656190 0.842613680 H3 H 0.137925630 0.221047440 0.626605650 H4 H 0.003336100 0.162845020 0.568259860 H5 H 0.107014490 0.456134180 0.514765790 H6 H 0.216200320 0.365812430 0.768549350 H7 H 0.254403250 0.521082300 0.578220350 H8 H 0.490581190 0.279021520 0.665099730 H9 H 0.187099160 0.604201300 0.659946110 H10 H 0.467688300 0.515426680 0.554137720 H11 H 0.685006500 0.274905500 0.642668290 H12 H 0.848291630 0.433062860 0.546020170 H13 H -0.141732590 0.270308220 0.437950310 H14 H 0.078133530 0.676682620 0.836394760 H15 H -0.118313990 0.156996140 0.497016090 H16 H 0.096272330 0.553634730 0.885914880 H17 H 0.848012530 0.315849800 0.602493790 O1 O 0.123012190 0.688174340 0.734288370 O2 O 0.667970260 0.515793650 0.528824940 O3 O -0.032522490 0.400625530 0.452347950 #END data_TH1_01147 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 19.6032 _cell_length_b 11.2006 _cell_length_c 13.1449 _cell_angle_alpha 90.0 _cell_angle_beta 58.2755 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.725511620 0.605524770 0.469216500 C2 C 0.574443110 1.057465910 0.685851120 C3 C 0.764646050 0.468814890 0.741291770 C4 C 0.607989380 0.753619010 0.535436030 C5 C 0.573118870 0.864225180 0.588612600 C6 C 0.716312650 0.239380470 0.833892640 C7 C 0.774429730 0.623448590 0.606146470 C8 C 0.780078080 0.427533290 0.834911330 C9 C 0.610644120 0.940609980 0.629635600 C10 C 0.726520920 0.394261820 0.699839100 C11 C 0.466010300 1.006073080 0.652508500 C12 C 0.683612920 0.905098710 0.616887210 C13 C 0.809427340 0.643312250 0.369668110 C14 C 0.712200840 0.434329730 0.611016740 C15 C 0.796076180 0.745075660 0.544318520 C16 C 0.717732510 0.797177560 0.565013870 C17 C 0.925011810 0.653080500 0.170363010 C18 C 0.679428940 0.721309570 0.524186400 C19 C 0.847058160 0.610176900 0.251282760 C20 C 0.736091610 0.547679610 0.565300060 C21 C 1.046100480 0.774443200 0.125263570 C22 C 0.788360110 0.584188840 0.692839740 C23 C 0.923886430 0.760929930 0.331301110 C24 C 0.847804850 0.719137000 0.410407540 C25 C 0.963899620 0.728643500 0.209768690 C26 C 1.040134790 0.661595370 -0.029889150 C27 C 0.752657790 0.306512980 0.877636460 C28 C 0.498952460 1.083620140 0.693793450 C29 C 1.080864250 0.734462560 0.002145230 N1 N 0.703249540 0.280768700 0.747692620 N2 N 0.501304550 0.899399520 0.601305150 N3 N 0.964540880 0.621448630 0.050712490 H1 H 0.695929170 0.547023400 0.437739200 H2 H 0.675980560 0.227573980 0.717899110 H3 H 0.578541750 0.695318860 0.504073580 H4 H 0.474556750 0.844600990 0.571895120 H5 H 0.710981550 0.965900520 0.649381260 H6 H 0.682736250 0.376089220 0.579635920 H7 H 0.825610300 0.803484700 0.575757190 H8 H 0.817577060 0.551897380 0.219959700 H9 H 0.817567760 0.639387410 0.726643320 H10 H 0.955451460 0.819212330 0.358808720 H11 H 0.936602450 0.567370690 0.022712720 H12 H 1.140611530 0.764705510 -0.063730720 H13 H 0.469557780 1.167346910 0.733871070 H14 H 0.762131060 0.271225500 0.945847920 H15 H 0.409984790 1.023959790 0.657618080 H16 H 0.695541210 0.149309240 0.864528290 H17 H 1.064973860 0.630967740 -0.120897450 O1 O 0.813215160 0.491203700 0.872249810 O2 O 1.081026080 0.840378940 0.157882740 O3 O 0.606217200 1.125294330 0.722214960 #END data_TH1_01148 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,+y,1/2-z 4 1/2-x,1/2-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,-y,1/2+z 8 1/2+x,1/2+y,1/2-z _cell_length_a 43.1299 _cell_length_b 10.425 _cell_length_c 13.3924 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.644336940 0.996805260 0.023337280 C2 C 0.541983240 1.270771050 -0.159392440 C3 C 0.721216680 1.197637230 -0.110880960 C4 C 0.592579950 1.120268620 0.042802090 C5 C 0.568094680 1.186286220 -0.004376020 C6 C 0.769497940 1.295804860 0.004474840 C7 C 0.672539850 1.083749080 -0.120557630 C8 C 0.746980550 1.265789870 -0.162163380 C9 C 0.567682160 1.201348870 -0.108808400 C10 C 0.721033130 1.182593260 -0.006440520 C11 C 0.519994400 1.301911500 0.007851960 C12 C 0.592086950 1.149552950 -0.165714550 C13 C 0.644088790 0.868668810 -0.031996800 C14 C 0.696484870 1.117776330 0.041400860 C15 C 0.644123130 1.023341380 -0.169805700 C16 C 0.616004230 1.085095300 -0.119796510 C17 C 0.643764920 0.639589180 -0.050763650 C18 C 0.616136130 1.070637780 -0.014860990 C19 C 0.643987200 0.748851470 0.011286510 C20 C 0.672639600 1.069297300 -0.015621800 C21 C 0.643412210 0.538017630 -0.221565750 C22 C 0.696519360 1.147034460 -0.167123680 C23 C 0.643753940 0.776263300 -0.197386500 C24 C 0.643972530 0.883011350 -0.136942500 C25 C 0.643646580 0.652536670 -0.155374820 C26 C 0.643448970 0.409949770 -0.067830770 C27 C 0.771087880 1.313559910 -0.095580250 C28 C 0.518195100 1.319755290 -0.092156840 C29 C 0.643326460 0.415699430 -0.168865490 N1 N 0.745369290 1.232498800 0.048710580 N2 N 0.544049840 1.237388920 0.051432020 N3 N 0.643662030 0.517707100 -0.009632460 H1 H 0.644427220 0.985686790 0.104302470 H2 H 0.745190750 1.221621770 0.123431030 H3 H 0.592679370 1.109175550 0.123447730 H4 H 0.544393160 1.226503830 0.126145780 H5 H 0.591090870 1.162794270 -0.245933390 H6 H 0.696564940 1.106678820 0.122046400 H7 H 0.644034120 1.034452380 -0.250647680 H8 H 0.644079280 0.737810100 0.091936530 H9 H 0.697346970 1.160212420 -0.247368770 H10 H 0.643660720 0.782986170 -0.278158520 H11 H 0.643747360 0.508667840 0.065237980 H12 H 0.643161200 0.328695270 -0.212852410 H13 H 0.498862000 1.371242750 -0.124392180 H14 H 0.790485660 1.364073330 -0.128341680 H15 H 0.502546030 1.337578280 0.058972090 H16 H 0.787182400 1.330594630 0.055117790 H17 H 0.643387520 0.319982540 -0.027371020 O1 O 0.747559310 1.279925110 -0.253137520 O2 O 0.643315890 0.547301310 -0.312935880 O3 O 0.541208710 1.284949990 -0.250347320 #END data_TH1_01149 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 9.5466 _cell_length_b 11.064 _cell_length_c 34.1179 _cell_angle_alpha 90.0 _cell_angle_beta 126.0087 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.909254580 0.806319970 0.885606970 C2 C 1.504467130 0.660620950 1.075776240 C3 C 0.731496140 0.456755770 0.817405480 C4 C 1.079667790 0.815839870 0.978947830 C5 C 1.226098630 0.778400040 1.024530140 C6 C 0.386975250 0.386439020 0.769344740 C7 C 0.954460920 0.607328110 0.863069740 C8 C 0.679282900 0.334921790 0.794708970 C9 C 1.349530760 0.700702430 1.027909750 C10 C 0.610462840 0.535397480 0.814843890 C11 C 1.391301160 0.782821960 1.111441560 C12 C 1.324884790 0.660725080 0.985099030 C13 C 0.992261870 0.859775380 0.862501340 C14 C 0.661406920 0.650735560 0.836492040 C15 C 1.135485640 0.662663140 0.890864870 C16 C 1.182043310 0.697168900 0.940579440 C17 C 1.045229770 1.007260760 0.820986640 C18 C 1.059072440 0.775221230 0.937693910 C19 C 0.956796670 0.971326790 0.840666220 C20 C 0.831618990 0.685428020 0.860229200 C21 C 1.262017530 0.967360650 0.802952920 C22 C 0.904503280 0.494791510 0.841917590 C23 C 1.201388970 0.816996610 0.846119530 C24 C 1.115196340 0.781771340 0.865344440 C25 C 1.167955550 0.930446790 0.823576800 C26 C 1.096224240 1.156227410 0.779357630 C27 C 0.496777760 0.306518640 0.770478640 C28 C 1.514745160 0.708282260 1.117223540 C29 C 1.215655300 1.086746270 0.780632920 N1 N 0.440298960 0.497713260 0.790698200 N2 N 1.250678570 0.817570390 1.066722550 N3 N 1.012584220 1.118849770 0.798776200 H1 H 0.814415620 0.866535850 0.883402970 H2 H 0.353913050 0.554131030 0.788909200 H3 H 0.985167080 0.875815760 0.976736170 H4 H 1.162190910 0.873156020 1.064218840 H5 H 1.422230510 0.600965860 0.988929440 H6 H 0.566985170 0.710745390 0.834306010 H7 H 1.230174480 0.602530520 0.893065710 H8 H 0.862313890 1.031281360 0.838474090 H9 H 0.994512360 0.432147010 0.843244070 H10 H 1.296575700 0.759965130 0.847522150 H11 H 0.924717330 1.173666750 0.796963170 H12 H 1.279602680 1.118866610 0.764943340 H13 H 1.624505340 0.682424910 1.153094720 H14 H 0.450640200 0.219146980 0.753240750 H15 H 1.396737610 0.819136030 1.141793670 H16 H 0.250995690 0.366948840 0.751522720 H17 H 1.060106410 1.245138770 0.762937730 O1 O 0.782883870 0.265034680 0.796556730 O2 O 1.369441150 0.901665110 0.804834650 O3 O 1.613513000 0.592877060 1.079481420 #END data_TH1_01150 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,+y,1/2-z 4 1/2-x,1/2-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,-y,1/2+z 8 1/2+x,1/2+y,1/2-z _cell_length_a 23.5806 _cell_length_b 11.4379 _cell_length_c 22.4277 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.218933860 0.209359810 0.281356230 C2 C 0.007546790 0.405829860 0.367553190 C3 C 0.156360720 -0.109611530 0.202579340 C4 C 0.149934400 0.385125210 0.287458420 C5 C 0.098187990 0.429758570 0.309236340 C6 C 0.185060110 -0.173587860 0.086507370 C7 C 0.163735410 0.027704510 0.284029750 C8 C 0.133255870 -0.220810790 0.178291670 C9 C 0.062215650 0.359713780 0.344334840 C10 C 0.191966050 -0.037744520 0.168029960 C11 C 0.032044720 0.589105300 0.316844560 C12 C 0.078587440 0.244231720 0.357453560 C13 C 0.247453490 0.167169590 0.338605020 C14 C 0.213640900 0.067509630 0.191518900 C15 C 0.153201010 0.078092050 0.346130820 C16 C 0.129075180 0.200520810 0.336234590 C17 C 0.321888580 0.146545100 0.410916390 C18 C 0.164811830 0.271789750 0.301038970 C19 C 0.301911670 0.192719880 0.356540180 C20 C 0.199450570 0.099071860 0.248862460 C21 C 0.307383050 0.026213410 0.503831680 C22 C 0.142621850 -0.074997290 0.261031160 C23 C 0.231331970 0.050856400 0.426882140 C24 C 0.211763590 0.095841620 0.373822440 C25 C 0.286782820 0.075400720 0.446406700 C26 C 0.397019920 0.127045030 0.482744640 C27 C 0.150641620 -0.246618540 0.117335090 C28 C -0.004454240 0.526435500 0.350799400 C29 C 0.365471510 0.058101530 0.518946110 N1 N 0.205410570 -0.072036210 0.110521250 N2 N 0.081957470 0.543361980 0.296387640 N3 N 0.376440390 0.170539820 0.430242060 H1 H 0.246487440 0.264385230 0.254200710 H2 H 0.230895040 -0.020480420 0.085879910 H3 H 0.177391480 0.439903810 0.260406410 H4 H 0.107760460 0.593322920 0.271263040 H5 H 0.049957830 0.192560140 0.384575200 H6 H 0.241087740 0.122346980 0.164486290 H7 H 0.125686730 0.023147240 0.373241290 H8 H 0.329347480 0.247525900 0.329478750 H9 H 0.115116770 -0.132245410 0.286475080 H10 H 0.205369990 -0.004193990 0.455215580 H11 H 0.401486580 0.221464700 0.404776480 H12 H 0.382967390 0.025029530 0.560209750 H13 H -0.043626230 0.565104780 0.366303650 H14 H 0.135231060 -0.326345730 0.097091800 H15 H 0.023859860 0.678799650 0.303957110 H16 H 0.198427020 -0.191290880 0.041191350 H17 H 0.440241110 0.151662810 0.493226240 O1 O 0.102135840 -0.284648450 0.207702050 O2 O 0.277433140 -0.036024220 0.535397890 O3 O -0.024406620 0.346130010 0.398209550 #END data_TH1_01151 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,-y,1/2-z 3 -x,1/2+y,1/2-z 4 1/2-x,1/2-y,+z 5 -x,-y,-z 6 1/2-x,+y,1/2+z 7 +x,1/2-y,1/2+z 8 1/2+x,1/2+y,-z _cell_length_a 12.6222 _cell_length_b 19.4225 _cell_length_c 22.3466 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.487694730 0.574477520 0.052539900 C2 C 0.204112830 0.572446370 0.256727050 C3 C 0.782080780 0.621777630 0.141566560 C4 C 0.342514070 0.512439210 0.114185530 C5 C 0.274732740 0.513839860 0.164324970 C6 C 0.963557120 0.542888070 0.122819190 C7 C 0.597304250 0.643312890 0.120601350 C8 C 0.880835760 0.641066430 0.173745740 C9 C 0.275239280 0.570390920 0.203709740 C10 C 0.779607430 0.565025880 0.102424680 C11 C 0.139922550 0.459355300 0.223831640 C12 C 0.344454080 0.625677270 0.192389330 C13 C 0.459519870 0.642057380 0.021395160 C14 C 0.685524620 0.547209120 0.072137000 C15 C 0.490171890 0.679607270 0.124655590 C16 C 0.410666990 0.624397750 0.143476990 C17 C 0.410517340 0.716209950 -0.060017390 C18 C 0.409364760 0.567296430 0.104274490 C19 C 0.434757720 0.649925920 -0.038228110 C20 C 0.595896900 0.586199510 0.081413780 C21 C 0.386128730 0.843689850 -0.043968170 C22 C 0.689203100 0.660627880 0.150122410 C23 C 0.437164650 0.763855830 0.039206260 C24 C 0.460849750 0.699201420 0.060550730 C25 C 0.411553940 0.773544040 -0.021501380 C26 C 0.361445060 0.789529460 -0.142191710 C27 C 0.971298210 0.596785560 0.161029770 C28 C 0.136476640 0.512116270 0.263416430 C29 C 0.361012340 0.846768040 -0.107571060 N1 N 0.871132580 0.526888780 0.094096520 N2 N 0.206550370 0.459500160 0.175588370 N3 N 0.385294860 0.725902740 -0.119739700 H1 H 0.486659580 0.530406040 0.022310930 H2 H 0.869183150 0.486302940 0.066068330 H3 H 0.341510580 0.468549830 0.084065020 H4 H 0.206324700 0.419087540 0.147350550 H5 H 0.342945430 0.668437130 0.223552690 H6 H 0.684456210 0.503314800 0.042022550 H7 H 0.491211170 0.723609440 0.154841700 H8 H 0.433740720 0.606017330 -0.068327340 H9 H 0.693710720 0.704004380 0.180540790 H10 H 0.437277090 0.809028860 0.067694480 H11 H 0.384602410 0.684805980 -0.147219090 H12 H 0.341814620 0.896393340 -0.126663880 H13 H 0.082885590 0.510476460 0.301154310 H14 H 1.045555950 0.608120990 0.183077920 H15 H 0.090279180 0.414125590 0.228059950 H16 H 1.029886970 0.509426370 0.112817830 H17 H 0.342997480 0.790804850 -0.189517410 O1 O 0.884589850 0.690349870 0.208067340 O2 O 0.386635670 0.894328930 -0.011104060 O3 O 0.203401830 0.621273250 0.291600280 #END data_TH1_01152 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 8.305 _cell_length_b 30.5142 _cell_length_c 10.9258 _cell_angle_alpha 90.0 _cell_angle_beta 112.4884 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.829240480 0.140311560 0.820611190 C2 C 0.825476750 -0.033537660 0.605033420 C3 C 0.580962460 0.112315570 1.093927990 C4 C 0.997072490 0.077185440 0.763510340 C5 C 0.990919670 0.034825960 0.710339170 C6 C 0.727508420 0.139246820 1.357539310 C7 C 0.594759510 0.108932670 0.877281960 C8 C 0.488195920 0.101536870 1.182597170 C9 C 0.833559220 0.011154880 0.661342880 C10 C 0.739305430 0.135592770 1.141247610 C11 C 1.138041430 -0.025164100 0.654613570 C12 C 0.681999040 0.030349110 0.666113100 C13 C 0.686759400 0.163958430 0.707251540 C14 C 0.826137550 0.145641280 1.056276880 C15 C 0.536749170 0.097244150 0.730706740 C16 C 0.687760460 0.071687600 0.717977950 C17 C 0.558160280 0.221198420 0.549054330 C18 C 0.846629480 0.095107360 0.766842300 C19 C 0.703064870 0.203802550 0.653930400 C20 C 0.753683420 0.132329900 0.926058820 C21 C 0.245429510 0.216266780 0.388876680 C22 C 0.510189230 0.099155920 0.960356750 C23 C 0.386512220 0.157605380 0.555983650 C24 C 0.527799110 0.140577600 0.658352250 C25 C 0.399124290 0.198249460 0.499438460 C26 C 0.431983660 0.278908160 0.391456200 C27 C 0.574985200 0.116983960 1.318367550 C28 C 0.991098010 -0.049661780 0.605897210 C29 C 0.275462530 0.258535330 0.339180030 N1 N 0.808638120 0.148498640 1.272744870 N2 N 1.139867410 0.015847970 0.705542200 N3 N 0.570179120 0.261191250 0.493220360 H1 H 0.951853590 0.158364320 0.858304280 H2 H 0.921949020 0.165151400 1.306391710 H3 H 1.119178310 0.095178090 0.801069820 H4 H 1.252322240 0.032843430 0.740662560 H5 H 0.562945970 0.011276980 0.627619680 H6 H 0.948272570 0.163622420 1.093778480 H7 H 0.414324900 0.079217080 0.693080270 H8 H 0.825211940 0.221777440 0.691504520 H9 H 0.388124880 0.081290210 0.926988350 H10 H 0.262298090 0.140755830 0.515568920 H11 H 0.684099280 0.277555830 0.528878170 H12 H 0.168603580 0.273402210 0.258687030 H13 H 0.993866200 -0.082006650 0.566265430 H14 H 0.514011350 0.110167480 1.387834410 H15 H 1.262250940 -0.036586190 0.656071370 H16 H 0.793900340 0.150979840 1.457964910 H17 H 0.456746310 0.310313790 0.355842620 O1 O 0.350041520 0.081261060 1.143229960 O2 O 0.105632030 0.196765840 0.344261880 O3 O 0.689555100 -0.054707860 0.561860940 #END data_TH1_01153 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,-y,1/2-z 3 -x,1/2+y,1/2-z 4 1/2-x,1/2-y,+z 5 -x,-y,-z 6 1/2-x,+y,1/2+z 7 +x,1/2-y,1/2+z 8 1/2+x,1/2+y,-z _cell_length_a 10.4008 _cell_length_b 24.5098 _cell_length_c 21.1072 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.583831280 0.590751190 0.681372330 C2 C 0.561436680 0.365309110 0.598659420 C3 C 0.989856650 0.621040930 0.658941080 C4 C 0.480402640 0.516809340 0.610054770 C5 C 0.477903750 0.461636450 0.591176480 C6 C 1.079992580 0.711672470 0.592665180 C7 C 0.810946900 0.567909270 0.697881540 C8 C 1.131113690 0.628934420 0.653085440 C9 C 0.563185680 0.423597690 0.618187180 C10 C 0.902920170 0.658312700 0.631770370 C11 C 0.386651250 0.390809050 0.526402880 C12 C 0.651247210 0.441373870 0.664402710 C13 C 0.567987340 0.585947190 0.753108660 C14 C 0.769161170 0.650427890 0.637626410 C15 C 0.742490870 0.521256820 0.732022770 C16 C 0.653827300 0.495206860 0.682884150 C17 C 0.478832440 0.604995110 0.855697470 C18 C 0.567652460 0.532988320 0.655386480 C19 C 0.481028780 0.614202290 0.789765770 C20 C 0.724685000 0.605648770 0.670373280 C21 C 0.562697170 0.557464980 0.953205440 C22 C 0.941466160 0.575671990 0.692120290 C23 C 0.651876160 0.539259400 0.845019080 C24 C 0.654161960 0.548195380 0.780662040 C25 C 0.564121390 0.567513060 0.883731720 C26 C 0.388151970 0.624699260 0.957979700 C27 C 1.168705960 0.677408980 0.617639410 C28 C 0.465948600 0.352186440 0.550474450 C29 C 0.467477500 0.589251810 0.987903670 N1 N 0.950827560 0.702921070 0.599144580 N2 N 0.391370170 0.444025730 0.545695670 N3 N 0.392587870 0.632744110 0.893915150 H1 H 0.517325710 0.619883340 0.660137650 H2 H 0.888447740 0.729538700 0.579741940 H3 H 0.414177680 0.545840830 0.588914070 H4 H 0.330442410 0.471314080 0.526429520 H5 H 0.715616180 0.411091030 0.684275250 H6 H 0.702880480 0.679434920 0.616482740 H7 H 0.808902640 0.492169400 0.753221450 H8 H 0.414803170 0.643219950 0.768600000 H9 H 1.010895760 0.547736030 0.712485540 H10 H 0.716258000 0.510686660 0.868045770 H11 H 0.331649920 0.659545230 0.873755240 H12 H 0.461623500 0.583794580 1.038669200 H13 H 0.459862520 0.310414790 0.534230570 H14 H 1.270238200 0.685447840 0.611693160 H15 H 0.315117930 0.381831690 0.490592500 H16 H 1.106082930 0.747877600 0.566193000 H17 H 0.316825310 0.648663230 0.982957160 O1 O 1.208466710 0.596891280 0.676422920 O2 O 0.636303570 0.524965170 0.978547450 O3 O 0.635033100 0.331524780 0.621632740 #END data_TH1_01154 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 19.3079 _cell_length_b 11.344 _cell_length_c 52.0835 _cell_angle_alpha 90.0 _cell_angle_beta 27.8198 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.189501960 0.916389070 0.867826630 C2 C 0.433495060 0.889508110 0.684958740 C3 C -0.261094750 1.014928150 0.997612990 C4 C 0.336091740 0.799323260 0.785422820 C5 C 0.393734440 0.796092270 0.741365510 C6 C -0.502047870 0.892637010 1.097037890 C7 C 0.004268920 1.039853010 0.906943430 C8 C -0.413406580 1.053780570 1.040539680 C9 C 0.373210070 0.891906490 0.731296440 C10 C -0.238110260 0.918634330 1.006648350 C11 C 0.528696990 0.692674850 0.664260520 C12 C 0.294192270 0.991258260 0.765856550 C13 C 0.256367080 1.030681740 0.856238080 C14 C -0.093186870 0.882568040 0.965654340 C15 C 0.150021480 1.094636590 0.850097900 C16 C 0.237848810 0.994564650 0.808877220 C17 C 0.385883890 1.155917990 0.843433790 C18 C 0.259256530 0.897752950 0.818534820 C19 C 0.330765900 1.043782140 0.854763050 C20 C 0.025806660 0.943013340 0.916545460 C21 C 0.422947890 1.371796000 0.821774350 C22 C -0.137257950 1.074932740 0.947002330 C23 C 0.288837580 1.236947560 0.835547580 C24 C 0.234958780 1.127569340 0.846601440 C25 C 0.365323330 1.253124780 0.833762150 C26 C 0.515909110 1.279742580 0.830781160 C27 C -0.531832510 0.984425160 1.090990460 C28 C 0.512910690 0.781743640 0.652334580 C29 C 0.499937510 1.376773420 0.821118110 N1 N -0.360195700 0.859753160 1.056494980 N2 N 0.471512680 0.698428470 0.707293450 N3 N 0.461184240 1.172107370 0.841655550 H1 H 0.206046320 0.841666030 0.875259860 H2 H -0.343491060 0.790877650 1.062871970 H3 H 0.352541970 0.724911130 0.792842370 H4 H 0.486058710 0.629968660 0.714575920 H5 H 0.280287980 1.063549470 0.757018440 H6 H -0.076653920 0.808143020 0.973040070 H7 H 0.133492210 1.169242420 0.842678380 H8 H 0.347217710 0.969335830 0.862172590 H9 H -0.158685770 1.148695810 0.941326510 H10 H 0.274837110 1.313529650 0.827927540 H11 H 0.475767220 1.102430640 0.848589030 H12 H 0.544487100 1.460717750 0.812638450 H13 H 0.559443820 0.774535920 0.618000800 H14 H -0.645289080 1.008271950 1.123836120 H15 H 0.587333070 0.611971670 0.640492380 H16 H -0.588542460 0.840100310 1.134208630 H17 H 0.572751430 1.281727640 0.830464500 O1 O -0.435750940 1.137502470 1.033443870 O2 O 0.406115360 1.457649800 0.813246830 O3 O 0.416735410 0.972139570 0.675516160 #END data_TH1_01155 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 +z,+x,+y 3 +y,+z,+x 4 -x,-y,-z 5 -z,-x,-y 6 -y,-z,-x _cell_length_a 20.1882 _cell_length_b 20.1882 _cell_length_c 20.1882 _cell_angle_alpha 116.3488 _cell_angle_beta 116.3488 _cell_angle_gamma 116.3488 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.084034310 0.758715020 0.830239730 C2 C 0.467379680 1.280566530 1.279186600 C3 C 0.305475330 0.740959050 0.889178520 C4 C 0.174690720 0.935104910 1.022033070 C5 C 0.269600210 1.062658780 1.130532310 C6 C 0.259641090 0.573195450 0.862439480 C7 C 0.252945760 0.826462020 0.882100450 C8 C 0.385499410 0.739939050 0.910915460 C9 C 0.366789230 1.145860350 1.164982920 C10 C 0.208527340 0.659331270 0.855802230 C11 C 0.359325090 1.231212560 1.310700670 C12 C 0.368061230 1.100013000 1.089567400 C13 C 0.040282240 0.743326510 0.734266630 C14 C 0.133208930 0.661094340 0.835397770 C15 C 0.262640010 0.910566730 0.891868290 C16 C 0.275510560 0.975550310 0.983642420 C17 C -0.104366650 0.657530130 0.546301880 C18 C 0.178438810 0.892989440 0.950097480 C19 C -0.079375110 0.659872400 0.625119790 C20 C 0.155890410 0.743988180 0.848617470 C21 C -0.033862110 0.737544340 0.496115100 C22 C 0.326360020 0.824606040 0.901973440 C23 C 0.112712210 0.823389620 0.690651580 C24 C 0.137275820 0.825803240 0.767689290 C25 C -0.008625630 0.739160040 0.578489460 C26 C -0.250818060 0.570238740 0.357510100 C27 C 0.354301120 0.649130110 0.894705420 C28 C 0.455342940 1.316087920 1.349060540 C29 C -0.163074510 0.646144140 0.382940450 N1 N 0.188200880 0.577120810 0.843284610 N2 N 0.268610770 1.108048040 1.204947150 N3 N -0.223686200 0.574732510 0.435858080 H1 H 0.009166670 0.695059710 0.804408520 H2 H 0.118779570 0.518796000 0.819394290 H3 H 0.100101900 0.871667700 0.996271420 H4 H 0.198983960 1.048348670 1.180123090 H5 H 0.444152980 1.166445350 1.118641510 H6 H 0.058624690 0.597706280 0.809666840 H7 H 0.337399880 0.974126320 0.917666080 H8 H -0.153928500 0.596474050 0.599413750 H9 H 0.401711340 0.886221710 0.927755670 H10 H 0.184344850 0.884989890 0.712758620 H11 H -0.292049470 0.516407560 0.413011030 H12 H -0.187470460 0.640326360 0.319063740 H13 H 0.525680970 1.412895360 1.433181200 H14 H 0.409148320 0.643782310 0.909220190 H15 H 0.348818880 1.255848010 1.361368110 H16 H 0.235087660 0.505168550 0.849972780 H17 H -0.347262720 0.501780150 0.273922650 O1 O 0.470503830 0.810388690 0.940108800 O2 O 0.048340660 0.807937560 0.522515970 O3 O 0.552931390 1.354589140 1.310819950 #END data_TH1_01156 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,-y,1/2-z 3 -x,1/2+y,1/2-z 4 1/2-x,1/2-y,+z 5 -x,-y,-z 6 1/2-x,+y,1/2+z 7 +x,1/2-y,1/2+z 8 1/2+x,1/2+y,-z _cell_length_a 6.9226 _cell_length_b 31.1647 _cell_length_c 29.5082 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.494208370 0.093403860 0.872790960 C2 C 0.897485820 0.175156700 0.723723360 C3 C 0.777232650 0.155162260 0.985524060 C4 C 0.480553790 0.134720390 0.796705080 C5 C 0.583768240 0.154282210 0.761066680 C6 C 0.566495780 0.193553910 1.055062260 C7 C 0.782225020 0.116250900 0.914743550 C8 C 0.884339650 0.175860230 1.023342940 C9 C 0.787080920 0.154628870 0.761121460 C10 C 0.573958850 0.154814930 0.984598090 C11 C 0.582494130 0.192712500 0.690393220 C12 C 0.886349110 0.135153510 0.797299710 C13 C 0.580630630 0.048301960 0.873126360 C14 C 0.473889360 0.135087930 0.948570130 C15 C 0.869971770 0.093612000 0.873698140 C16 C 0.785852150 0.116047580 0.832112410 C17 C 0.580906320 -0.028752300 0.873366530 C18 C 0.581690420 0.115921270 0.831642630 C19 C 0.478610710 0.010369650 0.872997030 C20 C 0.578066340 0.116126120 0.914226760 C21 C 0.893646860 -0.070169470 0.874250810 C22 C 0.879650230 0.135518370 0.949935760 C23 C 0.884391370 0.010175980 0.873977100 C24 C 0.784792650 0.048389750 0.873619350 C25 C 0.784206510 -0.029113730 0.873857870 C26 C 0.577823570 -0.105916860 0.873608380 C27 C 0.761635480 0.195015890 1.058007370 C28 C 0.777851290 0.194165000 0.688384660 C29 C 0.773116640 -0.108513430 0.874088260 N1 N 0.473563500 0.174173770 1.019667680 N2 N 0.486473140 0.173482320 0.725423580 N3 N 0.482703830 -0.067467560 0.873254970 H1 H 0.336689840 0.093318420 0.872411610 H2 H 0.328120320 0.173886780 1.018936470 H3 H 0.323653240 0.134629250 0.796341150 H4 H 0.340996540 0.173198670 0.725455120 H5 H 1.042842250 0.135967530 0.796344870 H6 H 0.316989940 0.134995070 0.948177930 H7 H 1.027252000 0.093700460 0.874078540 H8 H 0.321710440 0.010295830 0.872622190 H9 H 1.036026520 0.136332240 0.951646450 H10 H 1.040850490 0.008807610 0.874362160 H11 H 0.337236960 -0.067133270 0.872903680 H12 H 0.844139240 -0.139423640 0.874363500 H13 H 0.849597870 0.209621910 0.660213470 H14 H 0.830898090 0.210594650 1.086444470 H15 H 0.491232510 0.206647960 0.664461260 H16 H 0.472981880 0.207602090 1.080479760 H17 H 0.485904950 -0.134043770 0.873479900 O1 O 1.061529050 0.176510850 1.024759030 O2 O 1.070896930 -0.071158760 0.874695420 O3 O 1.074761850 0.175806320 0.723161490 #END data_TH1_01157 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,+y,1/2-z 4 1/2-x,1/2-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,-y,1/2+z 8 1/2+x,1/2+y,1/2-z _cell_length_a 21.4989 _cell_length_b 11.1358 _cell_length_c 27.7547 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.352091010 0.329496060 0.902600450 C2 C 0.381053980 0.166173700 0.705459390 C3 C 0.536844730 0.465853900 0.928747520 C4 C 0.312603210 0.327840520 0.814444120 C5 C 0.321211050 0.286270140 0.766923370 C6 C 0.556045280 0.695326060 0.966017030 C7 C 0.465778030 0.311328970 0.902303650 C8 C 0.601809670 0.506990160 0.936859950 C9 C 0.371505240 0.210583430 0.755442710 C10 C 0.485909530 0.540552020 0.939554270 C11 C 0.287368970 0.280544830 0.684367070 C12 C 0.413219000 0.176828360 0.792093370 C13 C 0.351067730 0.212063810 0.931041680 C14 C 0.424500540 0.500607760 0.931723790 C15 C 0.445430110 0.189693040 0.882319990 C16 C 0.404892240 0.217318080 0.838493120 C17 C 0.312770400 0.066446890 0.987544000 C18 C 0.354189400 0.293277400 0.849539510 C19 C 0.306866990 0.178492540 0.964328080 C20 C 0.415041610 0.387237540 0.913312480 C21 C 0.369746610 -0.128450330 1.001170300 C22 C 0.525681990 0.350464340 0.909971790 C23 C 0.407453340 0.026730370 0.942733760 C24 C 0.401768710 0.136057450 0.920041360 C25 C 0.363033140 -0.010087340 0.976918570 C26 C 0.273591900 -0.078114730 1.044314410 C27 C 0.607041600 0.628048080 0.956404190 C28 C 0.334716600 0.207636080 0.670926890 C29 C 0.320755720 -0.155881480 1.035758020 N1 N 0.497040610 0.654063150 0.958026060 N2 N 0.280245050 0.319360470 0.730777490 N3 N 0.269131570 0.029979570 1.021204890 H1 H 0.312965240 0.388105400 0.911101350 H2 H 0.460525770 0.707360450 0.965733480 H3 H 0.273638320 0.386224080 0.822926830 H4 H 0.244292980 0.373528320 0.739072860 H5 H 0.451460800 0.118493060 0.782087220 H6 H 0.385513960 0.558956090 0.940185860 H7 H 0.484499490 0.131180150 0.873830910 H8 H 0.267902680 0.236896540 0.972789680 H9 H 0.565884530 0.295148910 0.902028930 H10 H 0.445595190 -0.034224960 0.935358840 H11 H 0.233205260 0.084885420 1.028752550 H12 H 0.322993330 -0.240744090 1.054631270 H13 H 0.339093580 0.178462540 0.633913030 H14 H 0.653121240 0.663245460 0.963117860 H15 H 0.252504210 0.312250640 0.659228700 H16 H 0.559010360 0.785426600 0.980542310 H17 H 0.236784850 -0.096929940 1.069873060 O1 O 0.646837320 0.443215500 0.927655480 O2 O 0.413243750 -0.196435150 0.992411770 O3 O 0.424626090 0.100156060 0.694724660 #END data_TH1_01158 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 -x,-y,-z 4 +x,-y,1/2+z _cell_length_a 15.8921 _cell_length_b 9.277 _cell_length_c 24.4965 _cell_angle_alpha 90.0 _cell_angle_beta 130.6925 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.629418980 0.088365400 0.390994940 C2 C 0.754731810 0.066619240 0.672432350 C3 C 0.945545720 0.197638680 0.453171380 C4 C 0.630889390 -0.049283500 0.483594960 C5 C 0.662792740 -0.050569470 0.552465900 C6 C 1.032867260 0.040839130 0.403057500 C7 C 0.798125940 0.235323040 0.456083850 C8 C 1.054974040 0.241394380 0.476809450 C9 C 0.720664570 0.066753720 0.599678040 C10 C 0.886803840 0.079804890 0.406529790 C11 C 0.667469380 -0.171911880 0.641167790 C12 C 0.746372310 0.185701820 0.577221100 C13 C 0.564381820 0.229378050 0.359784940 C14 C 0.783091470 0.039280300 0.384453690 C15 C 0.736331780 0.306566580 0.477244130 C16 C 0.715305040 0.187141950 0.510023950 C17 C 0.411524020 0.384563620 0.272715150 C18 C 0.657213690 0.068628500 0.463132750 C19 C 0.460178960 0.246338060 0.293538800 C20 C 0.739991020 0.116779440 0.409225430 C21 C 0.417957570 0.649843730 0.297468290 C22 C 0.899337890 0.274724010 0.477571260 C23 C 0.574800920 0.482811190 0.386205290 C24 C 0.622420130 0.347983320 0.406617750 C25 C 0.468425480 0.503570670 0.318843340 C26 C 0.257504990 0.538022950 0.184745760 C27 C 1.093578260 0.152950830 0.447779490 C28 C 0.723220700 -0.062694020 0.689126490 C29 C 0.307701750 0.656868900 0.226512980 N1 N 0.932489440 0.004147790 0.382609020 N2 N 0.637632560 -0.167491010 0.574721470 N3 N 0.306855260 0.405323600 0.206453530 H1 H 0.584606090 -0.003106730 0.354841050 H2 H 0.890313560 -0.080127510 0.349237650 H3 H 0.586254420 -0.140376080 0.447567110 H4 H 0.596224110 -0.251324480 0.540853860 H5 H 0.790998260 0.274295950 0.614822220 H6 H 0.738424850 -0.051825550 0.348442420 H7 H 0.781084790 0.397894990 0.513345820 H8 H 0.415567430 0.155204150 0.257537610 H9 H 0.946622190 0.364885920 0.513424830 H10 H 0.616431860 0.576594160 0.420470280 H11 H 0.266291430 0.320018810 0.173532810 H12 H 0.266488730 0.760382760 0.207812240 H13 H 0.745661810 -0.069409450 0.741292000 H14 H 1.172723260 0.179278490 0.462972670 H15 H 0.643344530 -0.268792370 0.652603180 H16 H 1.060183190 -0.026071770 0.380957900 H17 H 0.175633640 0.541136700 0.131895350 O1 O 1.107484470 0.343781940 0.517465570 O2 O 0.466244070 0.754966730 0.336914300 O3 O 0.805267380 0.167845600 0.714383950 #END data_TH1_01159 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,1/2+z 3 1/2-x,+y,1/2+z 4 1/2+x,-y,+z _cell_length_a 16.1995 _cell_length_b 11.497 _cell_length_c 15.9119 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.898660010 0.594520860 0.794554880 C2 C 0.883454360 0.804183390 1.125692130 C3 C 1.005520890 0.262472290 0.858599460 C4 C 0.813766230 0.700568700 0.909235200 C5 C 0.812517180 0.750718050 0.990091010 C6 C 0.935105830 0.054491230 0.804122290 C7 C 1.003061950 0.472443540 0.862955360 C8 C 1.045682120 0.151194530 0.883035560 C9 C 0.884025730 0.751543120 1.040330790 C10 C 0.933539600 0.263543910 0.809067340 C11 C 0.737643120 0.849227090 1.099481250 C12 C 0.956997800 0.701531640 1.008763350 C13 C 0.970338070 0.659241940 0.753260480 C14 C 0.895982590 0.369579270 0.786257210 C15 C 1.031665990 0.594914150 0.886165050 C16 C 0.958330670 0.652542650 0.929864430 C17 C 1.040570830 0.769493020 0.646876280 C18 C 0.886090110 0.652297680 0.880053530 C19 C 0.968701140 0.713330140 0.676063090 C20 C 0.930794790 0.472298670 0.813185050 C21 C 1.189124780 0.829328650 0.665664110 C22 C 1.039635460 0.368868390 0.885154610 C23 C 1.112712450 0.714355490 0.774414030 C24 C 1.042626710 0.659491760 0.802999690 C25 C 1.112962300 0.770386150 0.695786220 C26 C 1.109718790 0.879875180 0.539515900 C27 C 1.004331030 0.047366440 0.851578850 C28 C 0.804184280 0.852895210 1.150952670 C29 C 1.181306980 0.883949590 0.583391230 N1 N 0.900108050 0.158700540 0.783030690 N2 N 0.740791080 0.799974940 1.021332840 N3 N 1.041003110 0.824695250 0.569520090 H1 H 0.842903330 0.594351360 0.756153990 H2 H 0.848601740 0.159672010 0.747592300 H3 H 0.758241560 0.700378200 0.870965490 H4 H 0.689696350 0.799281850 0.985278850 H5 H 1.010984620 0.703549280 1.048988270 H6 H 0.840444050 0.369452780 0.748008090 H7 H 1.087336370 0.595075300 0.924510860 H8 H 0.913154730 0.713138540 0.637826060 H9 H 1.095071370 0.365085990 0.923211950 H10 H 1.169418980 0.716595000 0.810545980 H11 H 0.989136390 0.823946820 0.534627830 H12 H 1.234620880 0.928290630 0.557943210 H13 H 0.799727310 0.892476000 1.212447570 H14 H 1.030534380 -0.036408590 0.867212380 H15 H 0.678259480 0.884966530 1.117149140 H16 H 0.903532560 -0.021668700 0.780192490 H17 H 1.102741380 0.919937200 0.478314180 O1 O 1.108451070 0.148435460 0.926202770 O2 O 1.252861840 0.831041190 0.707364210 O3 O 0.945148970 0.805729840 1.170466220 #END data_TH1_01160 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,-z _cell_length_a 10.7697 _cell_length_b 10.5286 _cell_length_c 14.3012 _cell_angle_alpha 70.0838 _cell_angle_beta 110.7433 _cell_angle_gamma 81.7018 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.343816440 0.999140150 0.366603880 C2 C -0.017272640 1.579437250 0.121502780 C3 C 0.354494560 0.906753730 0.097440180 C4 C 0.298229280 1.261028620 0.337895290 C5 C 0.207607330 1.400834460 0.276304580 C6 C 0.605506210 0.791665580 0.098996500 C7 C 0.231904540 0.992316940 0.186970700 C8 C 0.350353330 0.877571510 0.001871810 C9 C 0.079150750 1.432408920 0.187048150 C10 C 0.481883010 0.877223100 0.187041940 C11 C 0.158080610 1.645941750 0.244577240 C12 C 0.042190770 1.322374750 0.159960350 C13 C 0.249238880 0.917783330 0.401050040 C14 C 0.484574510 0.905303810 0.277242150 C15 C 0.106981490 1.054710610 0.201998820 C16 C 0.130508830 1.185863220 0.219977550 C17 C 0.180643620 0.757110880 0.524316360 C18 C 0.259203120 1.155588810 0.309423240 C19 C 0.279906450 0.823699720 0.506391140 C20 C 0.360541980 0.962156230 0.276432090 C21 C -0.053400250 0.716615600 0.453917400 C22 C 0.229478380 0.964834450 0.099006830 C23 C 0.023779710 0.882838660 0.329307280 C24 C 0.120537880 0.947923380 0.311656330 C25 C 0.052086160 0.786189810 0.436019150 C26 C 0.114080130 0.595693450 0.649223590 C27 C 0.486683010 0.817547250 0.010318970 C28 C 0.033181230 1.683431960 0.157874100 C29 C -0.011410300 0.618933430 0.568005570 N1 N 0.604742650 0.820072290 0.185265170 N2 N 0.243712200 1.509344630 0.302751020 N3 N 0.208215330 0.661940100 0.629239830 H1 H 0.443099440 0.975846810 0.435602400 H2 H 0.695773050 0.799023750 0.249465720 H3 H 0.397134070 1.237781510 0.406626980 H4 H 0.335679830 1.486512550 0.366644530 H5 H -0.057389960 1.350149090 0.090794690 H6 H 0.583443230 0.882119480 0.345987820 H7 H 0.007853470 1.077971450 0.133098970 H8 H 0.378813440 0.800514160 0.575099500 H9 H 0.133162430 0.986351440 0.028787120 H10 H -0.076121480 0.902935550 0.263098340 H11 H 0.300269530 0.641290000 0.692297510 H12 H -0.083647200 0.564867240 0.586450070 H13 H -0.032222230 1.792432150 0.113490830 H14 H 0.490726810 0.793918170 -0.056648830 H15 H 0.197292940 1.721698080 0.272802380 H16 H 0.707715610 0.747118380 0.106731290 H17 H 0.147091210 0.523527090 0.734444500 O1 O 0.240350680 0.902610420 -0.077042110 O2 O -0.166066570 0.740529230 0.378007960 O3 O -0.129698830 1.609117120 0.043372850 #END data_TH1_01161 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 -x,-y,-z 4 +x,-y,1/2+z _cell_length_a 12.0207 _cell_length_b 11.0744 _cell_length_c 24.2368 _cell_angle_alpha 90.0 _cell_angle_beta 94.5768 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.644980000 0.922654680 0.333597480 C2 C 1.085986440 1.092920250 0.411612000 C3 C 0.527370270 0.804010270 0.488189660 C4 C 0.793884250 1.092107190 0.337400590 C5 C 0.901679100 1.130263390 0.357171690 C6 C 0.321169670 0.877659120 0.521295150 C7 C 0.664583050 0.808892860 0.420648420 C8 C 0.492132330 0.759553850 0.542005290 C9 C 0.972142500 1.053674750 0.390524700 C10 C 0.458633960 0.881570610 0.454458940 C11 C 1.043954330 1.283430430 0.362606470 C12 C 0.933543860 0.938203770 0.403936580 C13 C 0.669960990 0.804311180 0.304649650 C14 C 0.492884240 0.923158330 0.403501950 C15 C 0.773583820 0.779372750 0.395181760 C16 C 0.828359870 0.900812790 0.384679040 C17 C 0.662164720 0.658449870 0.231128890 C18 C 0.758439420 0.978610300 0.351216280 C19 C 0.631167860 0.771567240 0.251768100 C20 C 0.594756280 0.886745400 0.387166940 C21 C 0.764940210 0.460526750 0.242676800 C22 C 0.631015090 0.768388840 0.470369100 C23 C 0.770003890 0.616048970 0.317872060 C24 C 0.739832150 0.726414510 0.338085840 C25 C 0.731696890 0.580034100 0.263994980 C26 C 0.653189330 0.513653330 0.156958340 C27 C 0.383219550 0.803002080 0.555660010 C28 C 1.115822760 1.214289000 0.394817570 C29 C 0.719750810 0.434070060 0.186382850 N1 N 0.356683660 0.916474270 0.472106910 N2 N 0.939883170 1.243858970 0.344052360 N3 N 0.624585700 0.622758350 0.178126140 H1 H 0.591068130 0.982720240 0.307783730 H2 H 0.307633940 0.971974180 0.447905430 H3 H 0.740155870 1.151909910 0.311688500 H4 H 0.889321810 1.298513120 0.320184320 H5 H 0.989794530 0.881415640 0.429693360 H6 H 0.439211710 0.982989450 0.377775950 H7 H 0.827411230 0.719402160 0.420960180 H8 H 0.577462740 0.831414910 0.226067780 H9 H 0.681982020 0.708622860 0.497279780 H10 H 0.823396990 0.553634200 0.342126400 H11 H 0.574840280 0.679009600 0.154682020 H12 H 0.740873860 0.348435760 0.168477780 H13 H 1.197616630 1.248174850 0.408842890 H14 H 0.352813110 0.773882890 0.594310430 H15 H 1.064642630 1.373785830 0.349706490 H16 H 0.240081430 0.910866330 0.530734880 H17 H 0.618843300 0.495587170 0.115091490 O1 O 0.550883990 0.691912610 0.572008210 O2 O 0.825465950 0.390867560 0.270694120 O3 O 1.148658760 1.027486680 0.440757570 #END data_TH1_01162 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,-z _cell_length_a 27.6991 _cell_length_b 9.0881 _cell_length_c 11.5378 _cell_angle_alpha 90.0 _cell_angle_beta 29.3818 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.252959560 0.284646560 0.767714340 C2 C 0.132876760 -0.293569220 1.177710590 C3 C 0.133780200 0.275820770 0.670565290 C4 C 0.167938520 0.122930200 1.100918690 C5 C 0.139956000 -0.019443460 1.195116360 C6 C 0.016334540 0.503843000 0.832741950 C7 C 0.229426400 0.170664440 0.626276940 C8 C 0.095209570 0.265499990 0.630916660 C9 C 0.162006060 -0.142895550 1.080061130 C10 C 0.111836630 0.397645850 0.787216270 C11 C 0.062146150 -0.176613530 1.498315790 C12 C 0.212470570 -0.122389080 0.869223580 C13 C 0.363359050 0.265515040 0.516911120 C14 C 0.148821980 0.406292560 0.823820280 C15 C 0.294585610 0.058278900 0.551644650 C16 C 0.239835450 0.016486270 0.777033270 C17 C 0.535460400 0.321593090 0.173488530 C18 C 0.217245830 0.139529660 0.894327540 C19 C 0.436638400 0.354619160 0.406845390 C20 C 0.206839130 0.293618310 0.743663760 C21 C 0.662980770 0.163549670 -0.191619980 C22 C 0.193267030 0.162415530 0.590698550 C23 C 0.482524180 0.110472290 0.171652910 C24 C 0.386032050 0.142542120 0.399402130 C25 C 0.559040140 0.199465110 0.054477840 C26 C 0.707430780 0.379790920 -0.168503570 C27 C 0.034641830 0.389860980 0.721954240 C28 C 0.081071430 -0.299840360 1.396577790 C29 C 0.735104800 0.264116570 -0.292849220 N1 N 0.053273440 0.509076130 0.865621230 N2 N 0.090266000 -0.039962020 1.402603090 N3 N 0.610915080 0.408981800 0.057718990 H1 H 0.235505950 0.379539380 0.858296180 H2 H 0.037666630 0.596143880 0.949041980 H3 H 0.150565240 0.217480770 1.191092400 H4 H 0.074559840 0.048527830 1.484638720 H5 H 0.228335940 -0.219643950 0.784953040 H6 H 0.131455910 0.500791660 0.914038340 H7 H 0.312005590 -0.036469660 0.461210820 H8 H 0.419227740 0.449136940 0.497116250 H9 H 0.208811630 0.070138920 0.501534990 H10 H 0.503105200 0.017285330 0.075199440 H11 H 0.593874060 0.496313410 0.143210660 H12 H 0.812085290 0.243935940 -0.471577210 H13 H 0.057860650 -0.406409830 1.476650170 H14 H 0.004339140 0.388926780 0.698669580 H15 H 0.023769980 -0.179100060 1.660854780 H16 H -0.028479480 0.597176240 0.901534770 H17 H 0.759944290 0.455669370 -0.240734090 O1 O 0.113489980 0.160176830 0.529649250 O2 O 0.685042970 0.057588830 -0.298410770 O3 O 0.151397700 -0.402585660 1.080069170 #END data_TH1_01163 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 12.9006 _cell_length_b 14.889 _cell_length_c 19.8439 _cell_angle_alpha 90.0 _cell_angle_beta 52.324 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.329422480 0.856022040 0.249649690 C2 C 0.267551760 1.110091220 0.055008210 C3 C 0.283834390 0.607574340 0.158411060 C4 C 0.416088820 0.993973230 0.149395710 C5 C 0.397640630 1.054457530 0.102881980 C6 C 0.465159510 0.468558310 0.098537290 C7 C 0.213161060 0.756813280 0.217390640 C8 C 0.261911020 0.523780700 0.127937900 C9 C 0.288045970 1.046698240 0.103802500 C10 C 0.393447660 0.617038010 0.157275750 C11 C 0.472053180 1.182156770 0.009744870 C12 C 0.196850020 0.977608380 0.151862480 C13 C 0.199923620 0.864728290 0.339102290 C14 C 0.413250430 0.696793120 0.186339290 C15 C 0.126038810 0.840224010 0.252401860 C16 C 0.214698820 0.918512550 0.197295870 C17 C 0.058595910 0.885730680 0.490693260 C18 C 0.325177000 0.927054430 0.195832290 C19 C 0.185746660 0.879348280 0.412867860 C20 C 0.323642600 0.765446670 0.215912380 C21 C -0.186877920 0.883924700 0.574804490 C22 C 0.193989240 0.678920820 0.189002530 C23 C -0.034650600 0.862404100 0.416662850 C24 C 0.089373650 0.856151670 0.340647380 C25 C -0.052309740 0.877314590 0.493114600 C26 C -0.081113150 0.906885330 0.642475290 C27 C 0.361903600 0.455133030 0.097918520 C28 C 0.368894380 1.178424470 0.007916110 C29 C -0.191772040 0.899412370 0.649226690 N1 N 0.481698570 0.546711420 0.127131790 N2 N 0.487237480 1.122503140 0.055511630 N3 N 0.040914060 0.900392330 0.566032760 H1 H 0.414683360 0.862642180 0.248492670 H2 H 0.560059980 0.553627890 0.126378110 H3 H 0.501003510 1.000541780 0.148258550 H4 H 0.565587360 1.127926580 0.054940550 H5 H 0.113542420 0.973435330 0.151247340 H6 H 0.498162700 0.703417470 0.185198480 H7 H 0.040912600 0.833609810 0.253551330 H8 H 0.270693420 0.885933370 0.411693950 H9 H 0.110619670 0.669533510 0.189048810 H10 H -0.122000820 0.856217480 0.420671950 H11 H 0.120408740 0.906392660 0.564151430 H12 H -0.286919210 0.904852040 0.710635710 H13 H 0.359635990 1.226603140 -0.028916490 H14 H 0.351559290 0.392540870 0.074886580 H15 H 0.548278280 1.232433230 -0.024813370 H16 H 0.540403080 0.418353720 0.076493390 H17 H -0.082802680 0.918394540 0.697037420 O1 O 0.166972250 0.514242250 0.128394670 O2 O -0.284808440 0.876743190 0.578245400 O3 O 0.172657000 1.104422310 0.054976370 #END data_TH1_01164 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,1/2+z 3 1/2-x,1/2+y,1/2+z 4 1/2+x,1/2-y,+z _cell_length_a 10.6109 _cell_length_b 18.5771 _cell_length_c 13.5176 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.889991750 0.579902940 0.722931110 C2 C 0.857188700 0.738228820 0.354065840 C3 C 0.495963200 0.534725660 0.771090860 C4 C 0.964470450 0.597899250 0.542156870 C5 C 0.953795930 0.637694270 0.453731060 C6 C 0.411599790 0.395807770 0.812210290 C7 C 0.668111070 0.615739760 0.735433840 C8 C 0.358784960 0.523082870 0.786905750 C9 C 0.869255120 0.695866640 0.446922800 C10 C 0.581950970 0.477177980 0.776638130 C11 C 1.018190030 0.657651430 0.285372400 C12 C 0.795288150 0.713863030 0.529715770 C13 C 0.917983020 0.639033920 0.798330940 C14 C 0.711834620 0.488841760 0.761527140 C15 C 0.733006650 0.687181270 0.712258680 C16 C 0.805576850 0.675081760 0.616078210 C17 C 1.027218540 0.697903600 0.931226140 C18 C 0.890850850 0.616788580 0.621933010 C19 C 1.014356730 0.638806810 0.866555400 C20 C 0.753460530 0.557479380 0.741217860 C21 C 0.955585360 0.818921890 0.994078530 C22 C 0.541376460 0.604255170 0.750207570 C23 C 0.845426420 0.754974780 0.855750860 C24 C 0.832724800 0.697340300 0.792576000 C25 C 0.942958840 0.756307000 0.926268260 C26 C 1.137995150 0.755890540 1.064417440 C27 C 0.323994650 0.448742260 0.807919460 C28 C 0.938822010 0.714141370 0.273921660 C29 C 1.060244730 0.813709280 1.063535850 N1 N 0.536979210 0.408813210 0.797198440 N2 N 1.026442150 0.620099460 0.372125070 N3 N 1.123101300 0.699361050 1.000705090 H1 H 0.955795150 0.534930250 0.727403180 H2 H 0.598673840 0.367715400 0.801134370 H3 H 1.030000860 0.553097790 0.546641960 H4 H 1.086865760 0.578452760 0.377160210 H5 H 0.731109490 0.758922110 0.522091070 H6 H 0.777414470 0.444061830 0.765974210 H7 H 0.667295580 0.732082360 0.707790310 H8 H 1.079880700 0.593999890 0.870994900 H9 H 0.472772920 0.647405170 0.746444590 H10 H 0.782121630 0.800751150 0.853820810 H11 H 1.183283180 0.657513700 1.004122770 H12 H 1.074482080 0.857594390 1.114911210 H13 H 0.934456880 0.742772380 0.204338590 H14 H 0.225480020 0.436733320 0.820133590 H15 H 1.079545990 0.638987050 0.226691510 H16 H 0.387549090 0.340277420 0.827723970 H17 H 1.216229930 0.751065380 1.115462330 O1 O 0.282313860 0.572551290 0.782353190 O2 O 0.883055380 0.870346150 0.990939220 O3 O 0.784002710 0.789114700 0.346649590 #END data_TH1_01165 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 21.8506 _cell_length_b 10.584 _cell_length_c 23.7856 _cell_angle_alpha 90.0 _cell_angle_beta 92.4076 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.440010670 1.426880360 0.931644330 C2 C 0.267405640 1.032087680 0.984063150 C3 C 0.340375990 1.606777970 0.793182630 C4 C 0.377087260 1.310055100 1.005493390 C5 C 0.335036290 1.213049650 1.016567170 C6 C 0.321761290 1.867303490 0.790674390 C7 C 0.382612370 1.422921650 0.840812350 C8 C 0.305613690 1.662399210 0.744113860 C9 C 0.311768080 1.134694220 0.972892730 C10 C 0.363531180 1.683301620 0.837554950 C11 C 0.275238500 1.100160890 1.082722030 C12 C 0.331050690 1.154447230 0.917871540 C13 C 0.490274340 1.354255430 0.902725640 C14 C 0.396438970 1.629544650 0.883875490 C15 C 0.397682310 1.283361500 0.850174990 C16 C 0.372087260 1.249081180 0.906984800 C17 C 0.592642630 1.286586750 0.885271000 C18 C 0.395105820 1.327095110 0.951227440 C19 C 0.552100420 1.360008770 0.916294830 C20 C 0.405622620 1.500837730 0.885092810 C21 C 0.612683940 1.130671210 0.808076740 C22 C 0.350506740 1.475555000 0.795635330 C23 C 0.506946680 1.204656410 0.828223710 C24 C 0.467309860 1.276255790 0.858455510 C25 C 0.570371440 1.208520760 0.841087210 C26 C 0.695534500 1.220125420 0.868512350 C27 C 0.298291830 1.799125230 0.746662430 C28 C 0.251134490 1.021563430 1.042677650 C29 C 0.677129860 1.143163690 0.825560240 N1 N 0.353486990 1.812407920 0.835024480 N2 N 0.315965230 1.193404570 1.070668870 N3 N 0.655082750 1.290206400 0.897830340 H1 H 0.457752290 1.487046430 0.965795590 H2 H 0.370097100 1.866983720 0.866820120 H3 H 0.394769020 1.370008860 1.039498030 H4 H 0.332670560 1.249586340 1.101854010 H5 H 0.312288480 1.092540700 0.885185100 H6 H 0.414119320 1.689437540 0.917902430 H7 H 0.379963560 1.223292630 0.816074760 H8 H 0.569757790 1.419954960 0.950312120 H9 H 0.332092960 1.419250280 0.760812770 H10 H 0.491256100 1.143628560 0.793971020 H11 H 0.670917870 1.346132180 0.929461750 H12 H 0.710259900 1.088915720 0.803168880 H13 H 0.219006910 0.948691020 1.053545530 H14 H 0.273397780 1.845330340 0.712193320 H15 H 0.263705500 1.093771950 1.126477630 H16 H 0.316786830 1.968931520 0.793305020 H17 H 0.743200390 1.230627800 0.882098160 O1 O 0.285044210 1.597271870 0.705019390 O2 O 0.594164210 1.062046630 0.769390820 O3 O 0.246579120 0.962802580 0.946553570 #END data_TH1_01166 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,-y,1/2-z 3 -x,1/2+y,1/2-z 4 1/2-x,1/2-y,+z 5 -x,-y,-z 6 1/2-x,+y,1/2+z 7 +x,1/2-y,1/2+z 8 1/2+x,1/2+y,-z _cell_length_a 15.5689 _cell_length_b 23.0477 _cell_length_c 13.898 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.236044730 0.029312540 0.188205560 C2 C 0.416801710 0.229606960 0.339198160 C3 C 0.002290800 0.111700380 0.092779840 C4 C 0.373928690 0.092074590 0.194160610 C5 C 0.415730450 0.141187190 0.232457010 C6 C -0.061596860 0.094295220 -0.092349490 C7 C 0.110983020 0.092325360 0.212554330 C8 C -0.078663660 0.141480930 0.064767260 C9 C 0.373371960 0.177696780 0.298327010 C10 C 0.046090100 0.075448620 0.027706060 C11 C 0.541440910 0.201569210 0.241640770 C12 C 0.288524290 0.164533850 0.325558640 C13 C 0.208222930 -0.002591020 0.279372730 C14 C 0.122799790 0.047418320 0.055046960 C15 C 0.156328220 0.096104480 0.309829370 C16 C 0.247623640 0.116619930 0.288252310 C17 C 0.191933750 -0.083213310 0.387291850 C18 C 0.290894460 0.080309670 0.222168800 C19 C 0.221889110 -0.060378510 0.299355850 C20 C 0.154331730 0.056030830 0.146511900 C21 C 0.116826710 -0.071166290 0.546718550 C22 C 0.036119660 0.119645990 0.185744890 C23 C 0.135717900 0.011311170 0.431281750 C24 C 0.164905500 0.033672270 0.345489480 C25 C 0.148706270 -0.047572710 0.453758510 C26 C 0.176318490 -0.164548810 0.494267200 C27 C -0.106831600 0.129683100 -0.033309220 C28 C 0.504398210 0.238416360 0.305215300 C29 C 0.134318220 -0.132667170 0.561262990 N1 N 0.012644330 0.067714340 -0.063732810 N2 N 0.499220620 0.154258590 0.205775070 N3 N 0.204614570 -0.141145930 0.409603720 H1 H 0.269460390 0.001315250 0.137217970 H2 H 0.044089210 0.041755630 -0.110177700 H3 H 0.407188820 0.064176810 0.143368990 H4 H 0.529404470 0.128077180 0.158629390 H5 H 0.257690970 0.193496170 0.376388230 H6 H 0.156106380 0.019527090 0.004283490 H7 H 0.122961040 0.124062260 0.360733940 H8 H 0.255170900 -0.088255000 0.248549860 H9 H 0.000877160 0.147817630 0.234142060 H10 H 0.102214640 0.037597640 0.483956690 H11 H 0.235560140 -0.166568650 0.361938640 H12 H 0.112719330 -0.152447380 0.627554940 H13 H 0.539489580 0.275481550 0.332281780 H14 H -0.165352680 0.150086700 -0.058076560 H15 H 0.606440680 0.207402380 0.215587890 H16 H -0.081512820 0.085017080 -0.165423670 H17 H 0.189894460 -0.210282970 0.503799800 O1 O -0.117783910 0.173268850 0.120455890 O2 O 0.078972710 -0.040802450 0.605599180 O3 O 0.380953090 0.261980440 0.396693300 #END data_TH1_01167 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,1/2+y,1/2-z 4 1/2-x,-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,1/2-y,1/2+z 8 1/2+x,+y,1/2-z _cell_length_a 12.0153 _cell_length_b 35.1079 _cell_length_c 11.55 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.657123550 0.386659820 0.075662620 C2 C 0.560173320 0.444128300 0.535486130 C3 C 0.325342720 0.357188610 -0.035443510 C4 C 0.677268040 0.440142790 0.228677370 C5 C 0.651925120 0.453136370 0.341141340 C6 C 0.241103520 0.382059650 -0.247227020 C7 C 0.476552360 0.355284060 0.102235260 C8 C 0.210258660 0.345936210 -0.068197420 C9 C 0.587425070 0.430725990 0.416690310 C10 C 0.390857520 0.379885330 -0.109236710 C11 C 0.666961170 0.501579660 0.487521810 C12 C 0.548421690 0.395085110 0.378459170 C13 C 0.710085290 0.347960080 0.100572800 C14 C 0.499891260 0.390380340 -0.077304270 C15 C 0.537737260 0.344693690 0.213618670 C16 C 0.573070320 0.382358000 0.268722490 C17 C 0.847217620 0.298347190 0.088990980 C18 C 0.637932260 0.405143050 0.193719360 C19 C 0.809949530 0.334982270 0.057376420 C20 C 0.541465970 0.378085460 0.027327450 C21 C 0.821919710 0.236657500 0.197503190 C22 C 0.370152720 0.345067190 0.070923220 C23 C 0.681772470 0.289394770 0.206291210 C24 C 0.645264650 0.325142500 0.175524040 C25 C 0.783471080 0.275337450 0.163559720 C26 C 0.985598970 0.249036460 0.076140820 C27 C 0.173775390 0.360309190 -0.180332620 C28 C 0.605414380 0.481453990 0.564397370 C29 C 0.928367790 0.225485250 0.147429740 N1 N 0.346532240 0.391772010 -0.213856000 N2 N 0.690170290 0.488202150 0.378996560 N3 N 0.947259900 0.284435840 0.047064890 H1 H 0.707165470 0.404252710 0.017830380 H2 H 0.393557850 0.408009810 -0.266523650 H3 H 0.727107990 0.457658110 0.171043270 H4 H 0.736302330 0.504190970 0.324792330 H5 H 0.498972420 0.378520100 0.438682880 H6 H 0.549767210 0.407903900 -0.134881680 H7 H 0.487763490 0.327128900 0.271360620 H8 H 0.859771370 0.352512330 -0.000233220 H9 H 0.317601860 0.327624510 0.125775450 H10 H 0.634650630 0.270983850 0.263506660 H11 H 0.992736930 0.300948480 -0.006280620 H12 H 0.960909350 0.197635710 0.168796950 H13 H 0.588481680 0.492815810 0.649636310 H14 H 0.090751760 0.353112100 -0.209151660 H15 H 0.701272780 0.529347570 0.507444020 H16 H 0.215459780 0.392994040 -0.330766300 H17 H 1.064794050 0.241234080 0.038125020 O1 O 0.151813070 0.326172010 -0.005040080 O2 O 0.767525350 0.216157600 0.262386490 O3 O 0.504031270 0.425014670 0.602629210 #END data_TH1_01168 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 13.7991 _cell_length_b 24.1387 _cell_length_c 10.5176 _cell_angle_alpha 90.0 _cell_angle_beta 50.6601 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.908401450 0.428441190 0.076458850 C2 C 0.683659770 0.313298440 -0.163482030 C3 C 1.061863390 0.289253840 0.153596160 C4 C 0.880621010 0.418257920 -0.143943750 C5 C 0.824204400 0.389221570 -0.198285260 C6 C 1.310929530 0.287892750 0.026206440 C7 C 0.892311040 0.336578130 0.188109800 C8 C 1.108453570 0.239902310 0.185028130 C9 C 0.743698140 0.344229050 -0.107403060 C10 C 1.141136690 0.334458530 0.061696710 C11 C 0.793937120 0.377212470 -0.398013010 C12 C 0.720157480 0.328536960 0.038801910 C13 C 0.794678280 0.444741040 0.250924310 C14 C 1.095951610 0.381048040 0.032668690 C15 C 0.759970390 0.345421510 0.246681860 C16 C 0.775141440 0.356826760 0.092023810 C17 C 0.658778190 0.505078490 0.482011990 C18 C 0.855796710 0.401937970 -0.000395550 C19 C 0.768228690 0.496969700 0.318236670 C20 C 0.972902170 0.381699350 0.095631280 C21 C 0.461948110 0.468583090 0.748348220 C22 C 0.936573500 0.291141880 0.216324300 C23 C 0.607201810 0.407646340 0.503310830 C24 C 0.713987290 0.399654120 0.343486740 C25 C 0.577635440 0.460533970 0.575527910 C26 C 0.524026820 0.566240570 0.711914570 C27 C 1.239692790 0.243091700 0.113496790 C28 C 0.715680910 0.333623190 -0.316491010 C29 C 0.442117190 0.525213380 0.808490650 N1 N 1.264391200 0.332480590 0.000118250 N2 N 0.847217920 0.404560510 -0.342137970 N3 N 0.629445670 0.557077580 0.553414130 H1 H 0.970627680 0.463241050 0.005097760 H2 H 1.320947690 0.364872270 -0.065602650 H3 H 0.942611910 0.452922450 -0.214990250 H4 H 0.904858540 0.436764130 -0.406976270 H5 H 0.657765220 0.293728160 0.105930900 H6 H 1.157899570 0.415720840 -0.038405820 H7 H 0.697846170 0.310671410 0.317927500 H8 H 0.830234810 0.531623360 0.247125500 H9 H 0.877949010 0.255685110 0.286572970 H10 H 0.542838350 0.374218680 0.578552360 H11 H 0.687639620 0.588890960 0.486274640 H12 H 0.359531290 0.533779520 0.933441420 H13 H 0.675004550 0.312839690 -0.363874380 H14 H 1.279254910 0.208449910 0.131991840 H15 H 0.818798290 0.392900790 -0.511822580 H16 H 1.408578640 0.291008280 -0.027850810 H17 H 0.510866700 0.608554250 0.754437170 O1 O 1.040817430 0.200071480 0.264818110 O2 O 0.390034340 0.430271190 0.831918980 O3 O 0.613225830 0.273949320 -0.086003730 #END data_TH1_01169 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,-y,1/2-z 3 -x,1/2+y,1/2-z 4 1/2-x,1/2-y,+z 5 -x,-y,-z 6 1/2-x,+y,1/2+z 7 +x,1/2-y,1/2+z 8 1/2+x,1/2+y,-z _cell_length_a 26.5243 _cell_length_b 6.9257 _cell_length_c 34.4959 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.564240170 0.066265770 0.875061990 C2 C 0.659413860 0.463680410 0.746442340 C3 C 0.419359540 0.349264440 0.874752630 C4 C 0.613050090 0.049737650 0.810121500 C5 C 0.635794230 0.151546630 0.779346640 C6 C 0.329798040 0.138686110 0.875010120 C7 C 0.510413020 0.354190060 0.874730510 C8 C 0.370768600 0.456357710 0.874643230 C9 C 0.635546650 0.354751390 0.778740540 C10 C 0.420445590 0.146081590 0.874984880 C11 C 0.681101400 0.147596160 0.718964310 C12 C 0.612241820 0.455335760 0.809322440 C13 C 0.590538450 0.154178000 0.910285960 C14 C 0.466741020 0.046024550 0.875092810 C15 C 0.563262570 0.441860040 0.874625970 C16 C 0.590023080 0.356211470 0.839381640 C17 C 0.635780850 0.157063250 0.970581420 C18 C 0.590539790 0.152142530 0.839638800 C19 C 0.613043670 0.053486760 0.940042180 C20 C 0.510974060 0.150123210 0.874966260 C21 C 0.659387380 0.471071580 1.002763390 C22 C 0.465192640 0.451603330 0.874627150 C23 C 0.612234530 0.459098910 0.939898380 C24 C 0.590022130 0.358248970 0.910068880 C25 C 0.635531200 0.360287950 0.970716060 C26 C 0.681086570 0.156595400 1.030969690 C27 C 0.326111420 0.333740420 0.874788960 C28 C 0.682185720 0.342771570 0.716621930 C29 C 0.682166630 0.351892170 1.032859560 N1 N 0.375279790 0.045763480 0.875106600 N2 N 0.658746800 0.052954140 0.749206170 N3 N 0.658731240 0.060214420 1.000950150 H1 H 0.564648000 -0.091181890 0.875243750 H2 H 0.376145650 -0.099614650 0.875273330 H3 H 0.613446470 -0.107091830 0.810313240 H4 H 0.658876910 -0.092442660 0.749698060 H5 H 0.612687440 0.611707900 0.808000130 H6 H 0.467165610 -0.110804310 0.875273750 H7 H 0.562851930 0.599069430 0.874442730 H8 H 0.613440340 -0.103343230 0.940215720 H9 H 0.463074140 0.607910640 0.874450370 H10 H 0.612679110 0.615536940 0.940856620 H11 H 0.658864960 -0.085201000 1.000794810 H12 H 0.700146850 0.423931150 1.056998710 H13 H 0.700167540 0.413412080 0.692317420 H14 H 0.289564880 0.402997600 0.874714610 H15 H 0.697819200 0.055401540 0.697098050 H16 H 0.297051820 0.045237510 0.875121350 H17 H 0.697804850 0.065669150 1.053048720 O1 O 0.369030830 0.633467940 0.874430670 O2 O 0.659551970 0.648278960 1.003414390 O3 O 0.659579450 0.640838690 0.745380600 #END data_TH1_01170 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,-y,1/2-z 3 -x,1/2+y,1/2-z 4 1/2-x,1/2-y,+z 5 -x,-y,-z 6 1/2-x,+y,1/2+z 7 +x,1/2-y,1/2+z 8 1/2+x,1/2+y,-z _cell_length_a 45.522 _cell_length_b 10.6163 _cell_length_c 13.8119 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.597126710 0.472480800 0.242283630 C2 C 0.691619150 0.246257670 0.020741150 C3 C 0.522591630 0.303748290 0.099523320 C4 C 0.646303420 0.349874730 0.239038820 C5 C 0.668864880 0.295999850 0.182669870 C6 C 0.478272820 0.184150570 0.204141010 C7 C 0.568603350 0.417031350 0.097801090 C8 C 0.497534910 0.247664830 0.045551930 C9 C 0.667952690 0.302713420 0.080940750 C10 C 0.524068160 0.297026570 0.201179790 C11 C 0.714494040 0.182394300 0.173942660 C12 C 0.644169440 0.364039300 0.036059550 C13 C 0.596735740 0.607942850 0.204996470 C14 C 0.547929900 0.350555840 0.251613540 C15 C 0.594920480 0.486167200 0.054373480 C16 C 0.622129270 0.416670570 0.090959020 C17 C 0.596917840 0.833766140 0.214981280 C18 C 0.623313050 0.409273450 0.193058500 C19 C 0.597425530 0.715224610 0.260989870 C20 C 0.569817570 0.409629230 0.199895960 C21 C 0.595180830 0.967040580 0.064051090 C22 C 0.545296540 0.364737170 0.048699020 C23 C 0.595044640 0.731230590 0.058123740 C24 C 0.595537100 0.615453170 0.102903320 C25 C 0.595725960 0.842560120 0.113378010 C26 C 0.597113800 1.059785020 0.226660390 C27 C 0.475518120 0.187323250 0.106530120 C28 C 0.714948160 0.185537450 0.075921230 C29 C 0.595973630 1.074824620 0.129354400 N1 N 0.501691920 0.236943040 0.250998330 N2 N 0.692294120 0.235562710 0.226633080 N3 N 0.597583140 0.943487750 0.269169190 H1 H 0.598050930 0.466738230 0.321054630 H2 H 0.502793040 0.232245510 0.323734760 H3 H 0.647215010 0.344172540 0.317502430 H4 H 0.692901140 0.230864220 0.299432460 H5 H 0.644110910 0.367590110 -0.042375810 H6 H 0.548859830 0.344858350 0.330075100 H7 H 0.593996580 0.491891880 -0.024278680 H8 H 0.598344120 0.709471580 0.339450410 H9 H 0.543511390 0.368319260 -0.029514810 H10 H 0.594127670 0.741193380 -0.019926360 H11 H 0.598435470 0.936973620 0.341859210 H12 H 0.595625530 1.168111330 0.097904030 H13 H 0.732824780 0.142594810 0.036286220 H14 H 0.456725710 0.144678900 0.071584260 H15 H 0.731628130 0.137743300 0.216172890 H16 H 0.462144360 0.139763790 0.250624020 H17 H 0.597716440 1.138715800 0.276315400 O1 O 0.495851770 0.252512620 -0.043068200 O2 O 0.594134110 0.976683640 -0.024443710 O3 O 0.691217260 0.251085500 -0.068043180 #END data_TH1_01171 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,-y,1/2-z 3 -x,1/2+y,1/2-z 4 1/2-x,1/2-y,+z 5 -x,-y,-z 6 1/2-x,+y,1/2+z 7 +x,1/2-y,1/2+z 8 1/2+x,1/2+y,-z _cell_length_a 21.7397 _cell_length_b 11.1355 _cell_length_c 21.8607 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.985526930 0.254607230 0.267806940 C2 C 0.844159070 -0.067238000 0.113734980 C3 C 1.051645900 0.002370460 0.402373200 C4 C 0.960508860 0.172854250 0.159720150 C5 C 0.925253550 0.093343230 0.123795740 C6 C 1.175891530 -0.010637270 0.433179790 C7 C 0.970564340 0.093125940 0.342631480 C8 C 1.071185470 -0.086723290 0.449169260 C9 C 0.881607530 0.016977760 0.151150400 C10 C 1.094632620 0.078789210 0.374042610 C11 C 0.899586910 0.013045860 0.024912780 C12 C 0.873576730 0.020978330 0.214993090 C13 C 0.935625340 0.323556600 0.302261370 C14 C 1.075587260 0.162953850 0.329732660 C15 C 0.905159970 0.114376620 0.319486790 C16 C 0.907946600 0.098519980 0.250127930 C17 C 0.881964640 0.496165990 0.340841780 C18 C 0.951620020 0.174738680 0.222081580 C19 C 0.931096710 0.446525380 0.307174840 C20 C 1.014203070 0.169343640 0.314531810 C21 C 0.786145040 0.472676860 0.404657340 C22 C 0.989236330 0.011038060 0.385870880 C23 C 0.844018030 0.296030650 0.363191360 C24 C 0.891942310 0.247422380 0.330353060 C25 C 0.838153030 0.421359280 0.369038290 C26 C 0.828953850 0.670271040 0.379025180 C27 C 1.136947760 -0.086684390 0.462132710 C28 C 0.856891150 -0.062683960 0.048318860 C29 C 0.785303730 0.603452400 0.407237310 N1 N 1.156019040 0.070048260 0.390375290 N2 N 0.933065460 0.089185460 0.060959200 N3 N 0.876077980 0.619469360 0.346679840 H1 H 1.019218400 0.313387220 0.246143110 H2 H 1.186698060 0.124817670 0.370046390 H3 H 0.994074340 0.231416080 0.138160020 H4 H 0.964323510 0.143901770 0.041483460 H5 H 0.839619210 -0.038952180 0.234653390 H6 H 1.109130200 0.221521260 0.308141660 H7 H 0.871522890 0.055678370 0.341118120 H8 H 0.964666070 0.505049160 0.285593840 H9 H 0.957294030 -0.049051470 0.408518530 H10 H 0.809545040 0.240903020 0.385440610 H11 H 0.907479420 0.672825940 0.326467160 H12 H 0.748589730 0.646318320 0.432494690 H13 H 0.831144900 -0.121862650 0.018595150 H14 H 1.154086830 -0.149519640 0.495789380 H15 H 0.909671020 0.017707800 -0.023552950 H16 H 1.224878280 -0.009297410 0.442205550 H17 H 0.829087040 0.767503990 0.380433830 O1 O 1.034412300 -0.154162020 0.474377690 O2 O 0.747488870 0.408965640 0.429594000 O3 O 0.805889730 -0.134556190 0.136727180 #END data_TH1_01172 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 13.7537 _cell_length_b 18.1609 _cell_length_c 22.5746 _cell_angle_alpha 90.0 _cell_angle_beta 64.9674 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.293609850 1.184004980 0.216604210 C2 C 0.039983560 1.254415580 0.074171740 C3 C 0.593053080 1.126174480 0.055579270 C4 C 0.168723240 1.274876610 0.193436110 C5 C 0.107949840 1.290012640 0.157844900 C6 C 0.786775830 1.188122740 0.042073270 C7 C 0.400775610 1.116204500 0.115984510 C8 C 0.693212910 1.103680470 -0.001136430 C9 C 0.103805080 1.239060710 0.111988620 C10 C 0.595299800 1.177566170 0.101652830 C11 C -0.008259500 1.371601280 0.133715300 C12 C 0.161253820 1.172628640 0.102072760 C13 C 0.248242650 1.109511670 0.247292550 C14 C 0.499829530 1.198488100 0.155253540 C15 C 0.287280590 1.088915250 0.132124550 C16 C 0.220614410 1.157764050 0.136763490 C17 C 0.173347310 1.019620510 0.332757830 C18 C 0.224090640 1.209401360 0.182672120 C19 C 0.213147190 1.091177600 0.312269600 C20 C 0.404150930 1.167867120 0.161902910 C21 C 0.127657020 0.891997780 0.308610710 C22 C 0.494036640 1.095847200 0.063701520 C23 C 0.205903700 0.988004470 0.221506100 C24 C 0.244779270 1.057817460 0.201420630 C25 C 0.169460170 0.967621790 0.287578010 C26 C 0.098423720 0.930447930 0.419096070 C27 C 0.790199640 1.139038440 -0.003941830 C28 C -0.015633550 1.325011570 0.088942890 C29 C 0.092505440 0.877874680 0.378192180 N1 N 0.692862260 1.207319260 0.093529170 N2 N 0.051351960 1.355349570 0.167487020 N3 N 0.137437790 0.999402100 0.397746470 H1 H 0.296266850 1.223867840 0.252015500 H2 H 0.694282650 1.244080890 0.126555470 H3 H 0.171394270 1.314568850 0.228711550 H4 H 0.054436800 1.391729270 0.200319870 H5 H 0.156428680 1.134562410 0.066426410 H6 H 0.502437310 1.238192690 0.190537940 H7 H 0.284634250 1.049115520 0.096762930 H8 H 0.215811370 1.130895560 0.347528590 H9 H 0.495016600 1.056432480 0.027392300 H10 H 0.201860300 0.946713760 0.187945050 H11 H 0.140293800 1.036696590 0.429989730 H12 H 0.061245140 0.823820450 0.396575550 H13 H -0.063456530 1.339453560 0.063016290 H14 H 0.865783000 1.124988640 -0.044084350 H15 H -0.049006170 1.424266880 0.145345400 H16 H 0.857973350 1.214945700 0.040805450 H17 H 0.072697750 0.920977590 0.470922970 O1 O 0.692920550 1.058973640 -0.041841600 O2 O 0.123643500 0.845868770 0.269964710 O3 O 0.035382440 1.210708130 0.033959720 #END data_TH1_01173 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,-y,1/2-z 3 -x,1/2+y,1/2-z 4 1/2-x,1/2-y,+z 5 -x,-y,-z 6 1/2-x,+y,1/2+z 7 +x,1/2-y,1/2+z 8 1/2+x,1/2+y,-z _cell_length_a 28.3134 _cell_length_b 10.4734 _cell_length_c 21.598 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.361548090 0.173925300 0.137056180 C2 C 0.481007050 -0.200253530 0.258112270 C3 C 0.312782570 0.383514790 0.296670480 C4 C 0.442474260 0.059893560 0.145244180 C5 C 0.470418820 -0.031943380 0.175849970 C6 C 0.318519330 0.648993260 0.301925850 C7 C 0.326422090 0.187352580 0.240649130 C8 C 0.295284260 0.449516340 0.353148400 C9 C 0.451875990 -0.103143670 0.225487240 C10 C 0.331866440 0.452827030 0.246758260 C11 C 0.544575500 -0.141829300 0.186269290 C12 C 0.404959830 -0.081453150 0.244246870 C13 C 0.318364220 0.095282380 0.118516760 C14 C 0.348347470 0.389247930 0.193423500 C15 C 0.326437230 0.043596980 0.228678640 C16 C 0.377634640 0.008143940 0.214431620 C17 C 0.258406030 0.012176890 0.050988510 C18 C 0.396686540 0.078989990 0.164646760 C19 C 0.298437750 0.089861780 0.060414680 C20 C 0.345504310 0.258098090 0.190851030 C21 C 0.196835230 -0.141097730 0.090759150 C22 C 0.310351730 0.249568570 0.292666630 C23 C 0.260197210 -0.051330290 0.158988890 C24 C 0.299267890 0.024444420 0.168275440 C25 C 0.239041810 -0.058847690 0.100143050 C26 C 0.198671400 -0.069860260 -0.017450710 C27 C 0.299788070 0.588100030 0.351501840 C28 C 0.528916500 -0.213463030 0.234275930 C29 C 0.178319730 -0.140508760 0.027794910 N1 N 0.334213960 0.584635570 0.250833260 N2 N 0.516604340 -0.053477160 0.157501520 N3 N 0.237508430 0.004599630 -0.006869500 H1 H 0.376267250 0.228562380 0.098650310 H2 H 0.347881650 0.634039340 0.215064700 H3 H 0.457122260 0.114339740 0.106988230 H4 H 0.529800430 -0.002417580 0.121976270 H5 H 0.391735500 -0.137808240 0.282609270 H6 H 0.363011730 0.443631050 0.155157100 H7 H 0.311741780 -0.010950510 0.267029700 H8 H 0.313105980 0.144303120 0.022170440 H9 H 0.295470150 0.198987100 0.331868910 H10 H 0.244444390 -0.107157390 0.195862840 H11 H 0.251422620 0.055502280 -0.041974380 H12 H 0.147606390 -0.198467290 0.017964540 H13 H 0.551910080 -0.282593930 0.256076370 H14 H 0.287683760 0.641720770 0.391248070 H15 H 0.580042620 -0.150312280 0.167924200 H16 H 0.322150680 0.751860510 0.299861550 H17 H 0.185418990 -0.068212290 -0.064490730 O1 O 0.278538130 0.390785030 0.397159710 O2 O 0.179419040 -0.203717360 0.133028440 O3 O 0.465489810 -0.263270330 0.301499340 #END data_TH1_01174 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,1/2-z 3 -x,1/2+y,-z 4 1/2-x,-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,1/2+z 7 +x,1/2-y,+z 8 1/2+x,+y,1/2-z _cell_length_a 6.9216 _cell_length_b 36.5777 _cell_length_c 36.2177 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.241330010 0.385141270 0.451392320 C2 C -0.157921610 0.315478530 0.573331440 C3 C -0.048079010 0.489589850 0.451017540 C4 C 0.257066070 0.349884330 0.513333370 C5 C 0.154813180 0.333222110 0.542498210 C6 C 0.158739130 0.554981080 0.451019940 C7 C -0.049072100 0.423556210 0.451145740 C8 C -0.157328230 0.524594390 0.450876340 C9 C -0.048525590 0.332967970 0.542726520 C10 C 0.155257320 0.489236520 0.451146320 C11 C 0.158018480 0.300471120 0.600071920 C12 C -0.148794660 0.349604200 0.513397500 C13 C 0.156091170 0.365830100 0.417726770 C14 C 0.257367700 0.455881410 0.451273950 C15 C -0.134503770 0.385047530 0.451161960 C16 C -0.049237080 0.365880820 0.484910330 C17 C 0.157861800 0.332925760 0.360352550 C18 C 0.154962260 0.365942190 0.485016180 C19 C 0.259136120 0.349681060 0.389587630 C20 C 0.155126120 0.423585470 0.451272020 C21 C -0.153832740 0.315087540 0.329192970 C22 C -0.148490770 0.456137450 0.451019660 C23 C -0.146709360 0.349400530 0.389027660 C24 C -0.048108390 0.365768380 0.417582780 C25 C -0.045463820 0.332671950 0.359875330 C26 C 0.162993990 0.299982540 0.302895750 C27 C -0.036576740 0.557237450 0.450891240 C28 C -0.037307360 0.299271060 0.601969380 C29 C -0.032263820 0.298778820 0.300762090 N1 N 0.253676030 0.522200720 0.451145190 N2 N 0.253093990 0.316836360 0.571402920 N3 N 0.257109200 0.316444780 0.331623980 H1 H 0.398877920 0.385181990 0.451489850 H2 H 0.399167840 0.521883550 0.451236910 H3 H 0.413995490 0.349932020 0.513420310 H4 H 0.398587250 0.317052210 0.571184050 H5 H -0.305280770 0.348948690 0.514389190 H6 H 0.414297220 0.455908650 0.451371220 H7 H -0.291813500 0.385009360 0.451066250 H8 H 0.416065250 0.349728560 0.389691910 H9 H -0.304971530 0.457339560 0.450917170 H10 H -0.303159240 0.348742120 0.387847180 H11 H 0.402592250 0.316659060 0.332021600 H12 H -0.102478090 0.285550100 0.277670670 H13 H -0.108293010 0.286118710 0.625019150 H14 H -0.107449770 0.583589440 0.450796850 H15 H 0.249999620 0.288579810 0.621077210 H16 H 0.250821430 0.578925130 0.451032760 H17 H 0.255675210 0.288020580 0.282044420 O1 O -0.334606900 0.525476000 0.450772730 O2 O -0.331087690 0.314588210 0.328269110 O3 O -0.335204130 0.314981210 0.574038930 #END data_TH1_01175 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 24.9372 _cell_length_b 13.3349 _cell_length_c 16.1439 _cell_angle_alpha 90.0 _cell_angle_beta 90.8602 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.319062520 0.374739180 0.240759840 C2 C 0.357794670 0.083468860 -0.018320140 C3 C 0.474287740 0.374775480 0.362357520 C4 C 0.314965410 0.327243440 0.085237820 C5 C 0.324968720 0.254474820 0.024015170 C6 C 0.529141780 0.552827230 0.395351290 C7 C 0.396222610 0.290345060 0.305925350 C8 C 0.527641380 0.369164750 0.404488240 C9 C 0.347073490 0.160797360 0.045699090 C10 C 0.451690540 0.467622480 0.339442730 C11 C 0.322434600 0.205111850 -0.119268480 C12 C 0.359106190 0.140616120 0.129494380 C13 C 0.284090130 0.316445320 0.300925090 C14 C 0.401064500 0.472056210 0.299529970 C15 C 0.359949600 0.202176090 0.282462200 C16 C 0.349372130 0.211549300 0.189330900 C17 C 0.208399330 0.284586790 0.387300330 C18 C 0.327157300 0.305323240 0.166720510 C19 C 0.235768580 0.347697880 0.332044180 C20 C 0.373982850 0.384074400 0.283246890 C21 C 0.201558250 0.123838490 0.468613180 C22 C 0.445637860 0.286162480 0.344879450 C23 C 0.279510140 0.161176730 0.377545520 C24 C 0.306280280 0.222676910 0.323611440 C25 C 0.230054170 0.191028470 0.410392500 C26 C 0.132241910 0.254234740 0.473437760 C27 C 0.553116260 0.466080540 0.419006200 C28 C 0.343603090 0.113642550 -0.102606320 C29 C 0.150833940 0.163435790 0.498142310 N1 N 0.479980680 0.554699960 0.356721890 N2 N 0.313180560 0.274129820 -0.058500370 N3 N 0.159725140 0.313768650 0.419731480 H1 H 0.301925140 0.447078560 0.223277680 H2 H 0.463735330 0.621052350 0.340271810 H3 H 0.297897260 0.399309510 0.067850760 H4 H 0.297369130 0.341210150 -0.073875800 H5 H 0.376091740 0.067808450 0.144159840 H6 H 0.383978690 0.544094700 0.282104830 H7 H 0.377065090 0.129948980 0.299916720 H8 H 0.218711280 0.419760820 0.314622360 H9 H 0.464128120 0.215893770 0.363313530 H10 H 0.295106310 0.088728900 0.396543840 H11 H 0.144305160 0.380743840 0.403124280 H12 H 0.128152380 0.118081520 0.540716190 H13 H 0.350452360 0.060662380 -0.152058890 H14 H 0.592044430 0.467073510 0.449448800 H15 H 0.311636640 0.228851490 -0.181479760 H16 H 0.547444880 0.625526450 0.405610700 H17 H 0.094653620 0.284890560 0.494706370 O1 O 0.548027980 0.288943990 0.424938090 O2 O 0.219783870 0.042003900 0.489521930 O3 O 0.377063570 0.001363640 -0.000665570 #END data_TH1_01176 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 11.4826 _cell_length_b 28.1777 _cell_length_c 11.17 _cell_angle_alpha 90.0 _cell_angle_beta 88.8472 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.885376710 0.960753110 0.399045020 C2 C 0.425071320 1.030159190 0.285693890 C3 C 1.017344880 0.930429070 0.042904600 C4 C 0.727003770 1.025756260 0.421732220 C5 C 0.614583220 1.041436420 0.392129840 C6 C 1.233078940 0.964490160 -0.037263770 C7 C 0.870796250 0.924454150 0.200353920 C8 C 1.057378240 0.918581940 -0.080953430 C9 C 0.543773030 1.013990130 0.317519300 C10 C 1.086316150 0.958200870 0.118578430 C11 C 0.463493200 1.100304160 0.408958470 C12 C 0.586712600 0.970576920 0.272693960 C13 C 0.859997940 0.911507060 0.450471050 C14 C 1.047494020 0.969211470 0.235873720 C15 C 0.756232570 0.909362120 0.260952390 C16 C 0.696414590 0.955217780 0.301487020 C17 C 0.867329990 0.847586830 0.592309930 C18 C 0.766631470 0.983120070 0.376512070 C19 C 0.898709680 0.894058800 0.557734350 C20 C 0.940913430 0.952375170 0.275433110 C21 C 0.763854460 0.770334300 0.553990870 C22 C 0.908830560 0.913741390 0.085900500 C23 C 0.759287550 0.838215960 0.409382310 C24 C 0.789833070 0.883564030 0.375488320 C25 C 0.797502520 0.819389990 0.518471740 C26 C 0.875846560 0.784032410 0.735571090 C27 C 1.171074430 0.937981980 -0.114532770 C28 C 0.391034410 1.075642470 0.337747340 C29 C 0.808987990 0.755080920 0.668783470 N1 N 1.193064060 0.974574220 0.076014450 N2 N 0.572101620 1.084149300 0.436085020 N3 N 0.904818190 0.828963290 0.699608940 H1 H 0.939515210 0.982297150 0.456928400 H2 H 1.242272840 0.994439290 0.130315220 H3 H 0.780959630 1.047205490 0.479382420 H4 H 0.622919930 1.103731600 0.489449540 H5 H 0.530070670 0.950283230 0.215486560 H6 H 1.101390400 0.990669880 0.293561610 H7 H 0.702179110 0.887852660 0.203148740 H8 H 0.952641000 0.915526470 0.615366000 H9 H 0.857814400 0.892449750 0.025443060 H10 H 0.705661070 0.815610580 0.354560550 H11 H 0.954775430 0.849201470 0.752302160 H12 H 0.787577500 0.719705750 0.699684860 H13 H 0.305601250 1.089373550 0.317936270 H14 H 1.205106550 0.930623210 -0.203595460 H15 H 0.439728450 1.134142830 0.448442190 H16 H 1.317680810 0.979199870 -0.060602670 H17 H 0.910156560 0.773324640 0.821061620 O1 O 0.998502100 0.894430270 -0.148311050 O2 O 0.703069020 0.745186180 0.490838450 O3 O 0.362020680 1.006747140 0.220750060 #END data_TH1_01177 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,+z 3 1/4-x,1/4+y,1/4+z 4 1/4+x,1/4-y,1/4+z 5 +x,1/2+y,1/2+z 6 -x,1/2-y,1/2+z 7 1/4-x,3/4+y,3/4+z 8 1/4+x,3/4-y,3/4+z 9 1/2+x,+y,1/2+z 10 1/2-x,-y,1/2+z 11 3/4-x,1/4+y,3/4+z 12 3/4+x,1/4-y,3/4+z 13 1/2+x,1/2+y,+z 14 1/2-x,1/2-y,+z 15 3/4-x,3/4+y,1/4+z 16 3/4+x,3/4-y,1/4+z _cell_length_a 45.437 _cell_length_b 29.9427 _cell_length_c 9.6287 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.597143980 0.627098650 0.280301160 C2 C 0.534389850 0.794288450 0.211221010 C3 C 0.560006050 0.583209740 0.669373090 C4 C 0.565409680 0.679090910 0.126085600 C5 C 0.550394800 0.720094770 0.113256580 C6 C 0.536921080 0.497546850 0.700691840 C7 C 0.583403960 0.638545240 0.524031700 C8 C 0.547560340 0.570335870 0.806479990 C9 C 0.550146320 0.750941640 0.223549180 C10 C 0.560215290 0.553014080 0.557350220 C11 C 0.520881020 0.770119950 -0.023800800 C12 C 0.565112910 0.740313590 0.347157690 C13 C 0.628012020 0.642482710 0.321104020 C14 C 0.572077780 0.565577620 0.427799320 C15 C 0.597017420 0.683536990 0.485700380 C16 C 0.579778070 0.700309180 0.359866570 C17 C 0.680743310 0.646609240 0.310315440 C18 C 0.579856930 0.669628420 0.248312500 C19 C 0.653966260 0.629168260 0.259959370 C20 C 0.583479630 0.607899680 0.412385010 C21 C 0.709099930 0.695786740 0.475360620 C22 C 0.571817970 0.626224160 0.650402130 C23 C 0.654115910 0.690137910 0.481705380 C24 C 0.627960570 0.673148440 0.432699190 C25 C 0.680999200 0.677170040 0.421373850 C26 C 0.733550380 0.650230090 0.297694670 C27 C 0.536041730 0.524948870 0.812532540 C28 C 0.519782460 0.801224520 0.078198750 C29 C 0.735335570 0.679705820 0.404061460 N1 N 0.548574610 0.510707030 0.576331640 N2 N 0.535640790 0.730641620 -0.008248270 N3 N 0.707233790 0.633905260 0.251158270 H1 H 0.597195830 0.603439140 0.194200770 H2 H 0.548747530 0.489154920 0.496035110 H3 H 0.565466090 0.655514230 0.040350120 H4 H 0.535846170 0.708519300 -0.087029170 H5 H 0.564501840 0.764765110 0.430128730 H6 H 0.572134080 0.542022140 0.342007370 H7 H 0.596963570 0.707159330 0.571674250 H8 H 0.654010330 0.605598750 0.174204680 H9 H 0.571328460 0.648683690 0.738667930 H10 H 0.655059080 0.713712580 0.567027920 H11 H 0.706998920 0.612033770 0.171704670 H12 H 0.756491990 0.692008390 0.438505080 H13 H 0.507918510 0.832141220 0.062725750 H14 H 0.526673710 0.513553920 0.909522390 H15 H 0.510171110 0.774682590 -0.123297000 H16 H 0.528473710 0.463728550 0.703211690 H17 H 0.752795120 0.637908170 0.243476720 O1 O 0.547167690 0.596186520 0.905403520 O2 O 0.709785050 0.722456870 0.572121160 O3 O 0.533907770 0.821617310 0.306215360 #END data_TH1_01178 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,+z 3 1/4-x,1/4+y,1/4+z 4 1/4+x,1/4-y,1/4+z 5 +x,1/2+y,1/2+z 6 -x,1/2-y,1/2+z 7 1/4-x,3/4+y,3/4+z 8 1/4+x,3/4-y,3/4+z 9 1/2+x,+y,1/2+z 10 1/2-x,-y,1/2+z 11 3/4-x,1/4+y,3/4+z 12 3/4+x,1/4-y,3/4+z 13 1/2+x,1/2+y,+z 14 1/2-x,1/2-y,+z 15 3/4-x,3/4+y,1/4+z 16 3/4+x,3/4-y,1/4+z _cell_length_a 6.918 _cell_length_b 52.0305 _cell_length_c 35.3357 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.449894270 0.590461380 0.567413750 C2 C 0.059783530 0.542767320 0.694582510 C3 C 0.171001940 0.664615160 0.568096050 C4 C 0.470293400 0.565766270 0.630926640 C5 C 0.370226500 0.554375900 0.661375830 C6 C 0.384447550 0.710047910 0.566841200 C7 C 0.163340000 0.618204650 0.568465890 C8 C 0.065274800 0.689498140 0.568369530 C9 C 0.166886130 0.554717920 0.662619420 C10 C 0.374325840 0.663846920 0.567220510 C11 C 0.377767760 0.531465320 0.720467160 C12 C 0.064400400 0.566607770 0.633006800 C13 C 0.358223260 0.577037450 0.533410420 C14 C 0.473079120 0.640141520 0.566962700 C15 C 0.074008900 0.591356450 0.569042530 C16 C 0.161822930 0.577735390 0.603266710 C17 C 0.349037040 0.553788280 0.474731030 C18 C 0.366048800 0.577256370 0.602361930 C19 C 0.455896420 0.565365700 0.504124310 C20 C 0.367564210 0.617703080 0.567582160 C21 C 0.031385570 0.541984050 0.444413580 C22 C 0.067200350 0.641359230 0.568714660 C23 C 0.049935690 0.566205590 0.505564910 C24 C 0.153992060 0.577516140 0.534276110 C25 C 0.145616070 0.554129040 0.475251650 C26 C 0.343197570 0.530503010 0.415950500 C27 C 0.189337040 0.712133240 0.567670300 C28 C 0.182566620 0.531125370 0.723384590 C29 C 0.147528330 0.530152100 0.414737230 N1 N 0.476085010 0.686764830 0.566614490 N2 N 0.470692880 0.542666330 0.690562670 N3 N 0.442800590 0.541891730 0.444861020 H1 H 0.607464110 0.590087170 0.566731960 H2 H 0.621561350 0.686169890 0.565987820 H3 H 0.627243990 0.565398530 0.630237050 H4 H 0.616183360 0.542445410 0.689615880 H5 H -0.092025070 0.566549360 0.634801540 H6 H 0.630029130 0.639759430 0.566283760 H7 H -0.083322240 0.591731850 0.569725010 H8 H 0.612849020 0.564997860 0.503452480 H9 H -0.089177090 0.642604250 0.569381700 H10 H -0.106742530 0.566140630 0.505133840 H11 H 0.588362630 0.541670990 0.444545920 H12 H 0.072903530 0.520986490 0.391472350 H13 H 0.113310600 0.522109530 0.747400600 H14 H 0.121117410 0.730836480 0.567831970 H15 H 0.471339470 0.522914770 0.741575430 H16 H 0.478958680 0.726642030 0.566312830 H17 H 0.431899210 0.521815630 0.394168270 O1 O -0.111933790 0.690571090 0.569139720 O2 O -0.146048160 0.542084650 0.444348100 O3 O -0.117460730 0.542872720 0.696188660 #END data_TH1_01179 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 +x,-y,1/2+z _cell_length_a 12.0637 _cell_length_b 11.4177 _cell_length_c 12.4266 _cell_angle_alpha 90.0 _cell_angle_beta 66.5831 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.303403990 0.040224480 0.382948440 C2 C 0.766328710 -0.136051350 0.057693180 C3 C 0.161484850 0.171007070 0.137560930 C4 C 0.458399770 -0.129412070 0.314256120 C5 C 0.571591930 -0.169094020 0.233472660 C6 C -0.068834210 0.110035140 0.155126670 C7 C 0.318285410 0.156043430 0.211525060 C8 C 0.118381610 0.219370360 0.049929480 C9 C 0.646771680 -0.095176770 0.143386760 C10 C 0.088189280 0.096054140 0.227666490 C11 C 0.719784750 -0.322577970 0.164548800 C12 C 0.607431060 0.019162410 0.134919660 C13 C 0.338234170 0.151796160 0.429850540 C14 C 0.129980280 0.050717130 0.310300910 C15 C 0.440655760 0.178573640 0.217233000 C16 C 0.496982020 0.058039760 0.213683000 C17 C 0.343854690 0.288034630 0.574818390 C18 C 0.422361110 -0.017077630 0.303744320 C19 C 0.303685110 0.181151000 0.546160540 C20 C 0.243766410 0.080867750 0.301584080 C21 C 0.461066030 0.476660310 0.515209180 C22 C 0.277344390 0.200213860 0.130953210 C23 C 0.451932900 0.331290160 0.367995110 C24 C 0.412808380 0.227009560 0.339860670 C25 C 0.418148350 0.363722370 0.486053580 C26 C 0.348235960 0.423239580 0.721471130 C27 C -0.002972790 0.182479780 0.066417670 C28 C 0.796358690 -0.256013300 0.075964080 C29 C 0.419762710 0.499921520 0.640437810 N1 N -0.025785460 0.067464700 0.233942630 N2 N 0.610536620 -0.281579680 0.241568370 N3 N 0.310743130 0.320189390 0.690922860 H1 H 0.245866450 -0.017772990 0.452412260 H2 H -0.078078340 0.013820620 0.298488780 H3 H 0.401058500 -0.187154550 0.383458190 H4 H 0.556594140 -0.334321680 0.306091820 H5 H 0.667395000 0.073890220 0.064589330 H6 H 0.072700240 -0.007056040 0.379506890 H7 H 0.498102510 0.236479770 0.147868270 H8 H 0.246366030 0.123364940 0.615330350 H9 H 0.331544480 0.258114960 0.060565830 H10 H 0.509179510 0.391469600 0.301734680 H11 H 0.257577480 0.265899600 0.754293970 H12 H 0.447905360 0.580760390 0.667392180 H13 H 0.882188340 -0.290974390 0.016447620 H14 H -0.039561510 0.214689350 0.005455310 H15 H 0.740535680 -0.411856230 0.179508160 H16 H -0.159129020 0.081683960 0.168769930 H17 H 0.316659700 0.439007920 0.814873540 O1 O 0.180937700 0.284826550 -0.029293500 O2 O 0.525857920 0.543857900 0.439087220 O3 O 0.833161920 -0.072947970 -0.021485340 #END data_TH1_01180 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,1/2+z 3 1/2-x,+y,1/2+z 4 1/2+x,-y,+z _cell_length_a 14.1742 _cell_length_b 16.9728 _cell_length_c 10.2852 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.933284330 0.750036500 0.954175850 C2 C 1.009258170 0.750013760 0.400123720 C3 C 0.738814570 0.554987860 0.976220620 C4 C 1.054522380 0.750025700 0.765784920 C5 C 1.070133640 0.750013880 0.630395000 C6 C 0.764313710 0.433053850 1.154346480 C7 C 0.791952140 0.678211460 0.884365790 C8 C 0.668977420 0.489622900 0.978436600 C9 C 0.993665390 0.750020090 0.543094920 C10 C 0.816272960 0.555736570 1.061837230 C11 C 1.178482640 0.749953680 0.450461270 C12 C 0.901160840 0.750030360 0.592774510 C13 C 0.869427750 0.821832000 0.970884400 C14 C 0.882055760 0.618026660 1.058895980 C15 C 0.790729160 0.750039600 0.794878930 C16 C 0.885790140 0.750038640 0.724884950 C17 C 0.816270850 0.944339830 1.061853380 C18 C 0.963208240 0.750038020 0.811494780 C19 C 0.882054750 0.882050070 1.058905050 C20 C 0.869424390 0.678249070 0.970882520 C21 C 0.668989830 1.010466470 0.978437540 C22 C 0.727815760 0.617368430 0.887379240 C23 C 0.727824720 0.882719450 0.887375880 C24 C 0.791956390 0.821873880 0.884364190 C25 C 0.738818610 0.945096010 0.976227110 C26 C 0.764302500 1.067011880 1.154392400 C27 C 0.688355300 0.428758760 1.074764340 C28 C 1.108151580 0.749960270 0.361315210 C29 C 0.688351000 1.071313730 1.074799290 N1 N 0.826912750 0.494264790 1.149155650 N2 N 1.161088410 0.749984860 0.581219200 N3 N 0.826902050 1.005800840 1.149195420 H1 H 0.993043060 0.750031520 1.020952150 H2 H 0.882387390 0.494921200 1.210328470 H3 H 1.114026440 0.750018280 0.832333010 H4 H 1.215697830 0.749975890 0.643862410 H5 H 0.843827130 0.750026330 0.523026220 H6 H 0.941590840 0.618046440 1.125391490 H7 H 0.731061120 0.750038140 0.728203070 H8 H 0.941583160 0.882024540 1.125411770 H9 H 0.667450380 0.615058050 0.822783340 H10 H 0.667463030 0.885031620 0.822773730 H11 H 0.882372800 1.005139010 1.210374860 H12 H 0.640089190 1.120514070 1.081290620 H13 H 1.124197620 0.749931470 0.258511610 H14 H 0.640103280 0.379550930 1.081236750 H15 H 1.252351850 0.749924860 0.423484270 H16 H 0.779859190 0.388411210 1.226490960 H17 H 0.779836560 1.111643460 1.226559690 O1 O 0.600994260 0.487889420 0.904562890 O2 O 0.600981510 1.012185370 0.904607110 O3 O 0.943523930 0.749993450 0.322428030 #END data_TH1_01181 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 3/4-y,1/4+x,1/4+z 3 -x,1/2-y,+z 4 1/4+y,1/4-x,1/4+z 5 1/2+x,1/2+y,1/2+z 6 1/4-y,3/4+x,3/4+z 7 1/2-x,-y,1/2+z 8 3/4+y,3/4-x,3/4+z 9 -x,-y,-z 10 1/4+y,3/4-x,3/4-z 11 +x,1/2+y,-z 12 3/4-y,3/4+x,3/4-z 13 1/2-x,1/2-y,1/2-z 14 3/4+y,1/4-x,1/4-z 15 1/2+x,+y,1/2-z 16 1/4-y,1/4+x,1/4-z _cell_length_a 27.946 _cell_length_b 27.946 _cell_length_c 14.7129 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C -0.368468630 0.440675590 0.389840360 C2 C -0.351767650 0.311847160 0.082447600 C3 C -0.222058390 0.488363680 0.410441300 C4 C -0.398603030 0.413150220 0.231799150 C5 C -0.393410620 0.381167700 0.158337570 C6 C -0.199150850 0.585330420 0.419353040 C7 C -0.282022720 0.426396250 0.399297960 C8 C -0.170819540 0.502225220 0.417491310 C9 C -0.357583530 0.345775240 0.159518870 C10 C -0.258410890 0.523203070 0.408283370 C11 C -0.419377660 0.353626710 0.011542990 C12 C -0.326916030 0.342702620 0.235155940 C13 C -0.373543740 0.406366260 0.470095750 C14 C -0.306882980 0.509650070 0.401600060 C15 C -0.301956710 0.375582130 0.393687590 C16 C -0.331929770 0.373888220 0.306913630 C17 C -0.408248920 0.373329330 0.605581610 C18 C -0.368059230 0.409263940 0.304872490 C19 C -0.408685400 0.407823000 0.535646550 C20 C -0.318179670 0.461742640 0.397201370 C21 C -0.371650950 0.301347280 0.681911010 C22 C -0.234732510 0.439690540 0.405826840 C23 C -0.337049560 0.337349940 0.540535840 C24 C -0.337417480 0.370988490 0.472230550 C25 C -0.372478210 0.337908120 0.608495510 C26 C -0.443591710 0.340833690 0.741234380 C27 C -0.162486450 0.553659140 0.421752760 C28 C -0.385703920 0.318808770 0.008399610 C29 C -0.410243830 0.305845110 0.747989540 N1 N -0.245828120 0.571074670 0.412832820 N2 N -0.423530230 0.384112060 0.083801090 N3 N -0.443065250 0.373792490 0.672558730 H1 H -0.396348780 0.467963870 0.388225490 H2 H -0.271897810 0.595942800 0.411279240 H3 H -0.426368000 0.440337580 0.230216850 H4 H -0.449138570 0.409465500 0.083097720 H5 H -0.299700220 0.315070950 0.233985670 H6 H -0.334665810 0.536818790 0.399989020 H7 H -0.274116320 0.348337500 0.395296310 H8 H -0.436449170 0.435010910 0.534021620 H9 H -0.205909800 0.413749780 0.407648500 H10 H -0.310010090 0.309625370 0.544699240 H11 H -0.468625750 0.399170070 0.670341240 H12 H -0.411627100 0.280296220 0.803143090 H13 H -0.383327320 0.295246900 -0.049742600 H14 H -0.125927670 0.566061420 0.426931080 H15 H -0.444895050 0.359337210 -0.042800960 H16 H -0.193660380 0.623664820 0.422443430 H17 H -0.472521160 0.344740480 0.789665570 O1 O -0.138602510 0.472387700 0.419445560 O2 O -0.340759190 0.270185030 0.685652800 O3 O -0.320743540 0.280754440 0.082183660 #END data_TH1_01182 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,-y,1/2-z 3 -x,1/2+y,1/2-z 4 1/2-x,1/2-y,+z 5 -x,-y,-z 6 1/2-x,+y,1/2+z 7 +x,1/2-y,1/2+z 8 1/2+x,1/2+y,-z _cell_length_a 17.7152 _cell_length_b 35.2718 _cell_length_c 11.3717 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.113667580 0.928358230 0.185218900 C2 C 0.393082130 0.846736530 0.266005740 C3 C 0.203290070 1.035873730 0.070325610 C4 C 0.195605240 0.868583870 0.150540980 C5 C 0.264290950 0.849631270 0.172198830 C6 C 0.153201780 1.070372310 -0.135947100 C7 C 0.196985140 0.983456520 0.206650800 C8 C 0.236668990 1.072946710 0.036078070 C9 C 0.320430340 0.866452040 0.242546270 C10 C 0.147607230 1.018395240 0.000644020 C11 C 0.343589530 0.795049840 0.143867570 C12 C 0.307113650 0.902530690 0.291129460 C13 C 0.086249980 0.936756030 0.309892510 C14 C 0.116337770 0.983240330 0.033976550 C15 C 0.216522770 0.960067550 0.315541460 C16 C 0.240111760 0.921071050 0.270081900 C17 C -0.000850360 0.938682600 0.471590650 C18 C 0.184201160 0.903860410 0.199284850 C19 C 0.015474210 0.929081930 0.353945550 C20 C 0.141101200 0.966210430 0.135886730 C21 C 0.037700560 0.966100950 0.667281090 C22 C 0.227438450 1.017769290 0.173982570 C23 C 0.126072870 0.963333950 0.495556940 C24 C 0.142105240 0.953985170 0.380753180 C25 C 0.054261820 0.955849350 0.543094260 C26 C -0.088997510 0.940335630 0.632344350 C27 C 0.206877350 1.088686130 -0.072959600 C28 C 0.399853550 0.809623650 0.210652070 C29 C -0.038601270 0.956882510 0.705748590 N1 N 0.123957500 1.036279480 -0.101319570 N2 N 0.277563620 0.814127670 0.124483900 N3 N -0.071472530 0.931354670 0.518609570 H1 H 0.070552660 0.915066470 0.130583710 H2 H 0.084107940 1.023722320 -0.151044890 H3 H 0.152645510 0.855354970 0.096122370 H4 H 0.237317640 0.802146350 0.074170000 H5 H 0.351454360 0.914709290 0.344873090 H6 H 0.073390920 0.969990120 -0.020416940 H7 H 0.259575190 0.973340350 0.370086150 H8 H -0.027460300 0.915844390 0.299498860 H9 H 0.270380460 1.031960500 0.225694160 H10 H 0.167251780 0.976575050 0.552869660 H11 H -0.110821430 0.919069890 0.467287650 H12 H -0.054179500 0.963646070 0.795284050 H13 H 0.451440870 0.793829680 0.224342500 H14 H 0.228900350 1.115631150 -0.102687130 H15 H 0.347591150 0.767529560 0.102061180 H16 H 0.130388290 1.081620670 -0.217142260 H17 H -0.145924820 0.933277130 0.659342890 O1 O 0.285287350 1.088636540 0.095632670 O2 O 0.084980890 0.981095410 0.731025880 O3 O 0.442737140 0.860932920 0.327070530 #END data_TH1_01183 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,+y,1/2-z 4 1/2-x,1/2-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,-y,1/2+z 8 1/2+x,1/2+y,1/2-z _cell_length_a 37.8333 _cell_length_b 17.0744 _cell_length_c 13.2389 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.384844340 0.755287570 0.585459470 C2 C 0.249598070 0.722288180 0.383699980 C3 C 0.434482350 0.923734610 0.388342460 C4 C 0.316471390 0.755591190 0.595088200 C5 C 0.284115280 0.747176750 0.543361840 C6 C 0.465833740 1.059315560 0.464038500 C7 C 0.402967240 0.802962370 0.418562670 C8 C 0.451115950 0.979227440 0.315993320 C9 C 0.283556510 0.731287590 0.439053280 C10 C 0.434454590 0.938878760 0.492847020 C11 C 0.220558780 0.746616150 0.546439900 C12 C 0.315790470 0.723890200 0.386878300 C13 C 0.403613380 0.678818620 0.558786140 C14 C 0.418608110 0.885840340 0.560766750 C15 C 0.384534090 0.725937510 0.392646040 C16 C 0.347395110 0.732087390 0.437238090 C17 C 0.435782540 0.559832040 0.588798770 C18 C 0.347584730 0.748033230 0.541997960 C19 C 0.419509850 0.628309720 0.625957380 C20 C 0.403124560 0.818870350 0.523331980 C21 C 0.452887850 0.471192760 0.444599730 C22 C 0.418447620 0.854793620 0.352384680 C23 C 0.419348900 0.595968300 0.417905340 C24 C 0.403455380 0.662832930 0.454035490 C25 C 0.435811940 0.543220020 0.484666210 C26 C 0.468006110 0.440948420 0.620574810 C27 C 0.466776340 1.048271310 0.362764260 C28 C 0.218168760 0.731327180 0.446284170 C29 C 0.468974070 0.421518610 0.521423610 N1 N 0.450253890 1.006773980 0.528008970 N2 N 0.252351660 0.754443640 0.594501460 N3 N 0.452007730 0.507818090 0.654316930 H1 H 0.384974280 0.767594580 0.666285140 H2 H 0.450203770 1.017491750 0.602814450 H3 H 0.316612720 0.767852460 0.675595700 H4 H 0.252813900 0.765817930 0.669133960 H5 H 0.314461640 0.711658490 0.306622500 H6 H 0.418731110 0.898074820 0.641281330 H7 H 0.384404140 0.713655360 0.311941000 H8 H 0.419636620 0.640588450 0.706460650 H9 H 0.418914220 0.844837820 0.271529000 H10 H 0.419829070 0.581503580 0.338191040 H11 H 0.451955430 0.519821730 0.728796910 H12 H 0.481841620 0.368194330 0.497089950 H13 H 0.192616550 0.725463560 0.410440270 H14 H 0.479302300 1.090935130 0.314132720 H15 H 0.197508710 0.753510230 0.594148960 H16 H 0.477323520 1.110232250 0.500146540 H17 H 0.479807580 0.404786420 0.678726120 O1 O 0.451405730 0.967082430 0.224611830 O2 O 0.453204470 0.455680480 0.354070630 O3 O 0.248556010 0.708452610 0.292764100 #END data_TH1_01184 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 3/4-y,1/4+x,1/4+z 3 -x,1/2-y,+z 4 1/4+y,1/4-x,1/4+z 5 1/2+x,1/2+y,1/2+z 6 1/4-y,3/4+x,3/4+z 7 1/2-x,-y,1/2+z 8 3/4+y,3/4-x,3/4+z 9 -x,-y,-z 10 1/4+y,3/4-x,3/4-z 11 +x,1/2+y,-z 12 3/4-y,3/4+x,3/4-z 13 1/2-x,1/2-y,1/2-z 14 3/4+y,1/4-x,1/4-z 15 1/2+x,+y,1/2-z 16 1/4-y,1/4+x,1/4-z _cell_length_a 22.2561 _cell_length_b 22.2561 _cell_length_c 23.0279 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.733880110 0.208850320 -0.002338370 C2 C 0.688292210 0.464327150 0.020422100 C3 C 0.554151760 0.140798470 0.022024650 C4 C 0.745262940 0.316660460 -0.043217940 C5 C 0.733286400 0.378440660 -0.036153140 C6 C 0.503109550 0.059705270 -0.055928700 C7 C 0.638627770 0.202074290 0.050809750 C8 C 0.491980750 0.119197630 0.033140970 C9 C 0.701186920 0.399282950 0.012504540 C10 C 0.586820570 0.120960510 -0.026670980 C11 C 0.742027160 0.479772410 -0.071421410 C12 C 0.681131310 0.357565920 0.054134710 C13 C 0.764869740 0.193470640 0.054957600 C14 C 0.645749930 0.141733910 -0.036780380 C15 C 0.674450670 0.246217080 0.087985080 C16 C 0.692776860 0.297251730 0.047309960 C17 C 0.841025800 0.152556930 0.117355690 C18 C 0.725064210 0.276915890 -0.001753090 C19 C 0.818461010 0.163201950 0.061073670 C20 C 0.670944150 0.181793570 0.001743620 C21 C 0.832692890 0.161558450 0.226173940 C22 C 0.581117710 0.181748850 0.060608480 C23 C 0.754698530 0.203332400 0.158950890 C24 C 0.732605200 0.213759500 0.104053120 C25 C 0.809341960 0.172522790 0.166607010 C26 C 0.917814010 0.111240760 0.179034730 C27 C 0.469273130 0.076983160 -0.009981490 C28 C 0.711434250 0.502757530 -0.025686180 C29 C 0.889601890 0.129224060 0.228165910 N1 N 0.560163810 0.080661640 -0.064566030 N2 N 0.752953900 0.419598840 -0.077056430 N3 N 0.894785650 0.122243710 0.125024770 H1 H 0.758790280 0.193186190 -0.040203010 H2 H 0.583621910 0.066526080 -0.099380570 H3 H 0.770072170 0.301038600 -0.080928400 H4 H 0.775910700 0.404585490 -0.111839840 H5 H 0.656539330 0.375042580 0.091090050 H6 H 0.670579330 0.126143740 -0.074490740 H7 H 0.649573990 0.261857290 0.125789980 H8 H 0.843260240 0.147601790 0.023348690 H9 H 0.554785580 0.196151730 0.097682170 H10 H 0.731390520 0.218114720 0.197736650 H11 H 0.917381140 0.107997230 0.089722890 H12 H 0.908970430 0.119833670 0.270274350 H13 H 0.703508690 0.550586760 -0.022465420 H14 H 0.424268680 0.059599860 -0.004348800 H15 H 0.759563730 0.507612300 -0.106081430 H16 H 0.487009500 0.028392010 -0.088402400 H17 H 0.960112040 0.087175550 0.179651880 O1 O 0.462757600 0.135974090 0.075340000 O2 O 0.805726260 0.178591520 0.269660530 O3 O 0.660361440 0.483383910 0.062534180 #END data_TH1_01185 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,1/2+y,1/2-z 4 1/2-x,-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,1/2-y,1/2+z 8 1/2+x,+y,1/2-z _cell_length_a 36.7887 _cell_length_b 14.0475 _cell_length_c 12.736 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.887930780 0.495853770 0.732348420 C2 C 0.946572820 0.119372180 0.811255780 C3 C 0.937610730 0.650227710 0.987573390 C4 C 0.921315430 0.346086900 0.663314390 C5 C 0.935231680 0.254765360 0.685566770 C6 C 0.975175780 0.819734270 0.953297770 C7 C 0.903141580 0.518082060 0.918224240 C8 C 0.954049390 0.699673170 1.079242460 C9 C 0.932005600 0.215606820 0.786862500 C10 C 0.940816240 0.687698580 0.885499010 C11 C 0.966088550 0.113444310 0.627131060 C12 C 0.914669000 0.268901150 0.865890150 C13 C 0.848411810 0.486006690 0.767539900 C14 C 0.925114260 0.640216740 0.799147420 C15 C 0.881621450 0.425094440 0.920223820 C16 C 0.901071770 0.358043630 0.844316140 C17 C 0.783439540 0.496967960 0.754014790 C18 C 0.904489150 0.396535360 0.742257480 C19 C 0.818190180 0.510629930 0.709814990 C20 C 0.906559140 0.556482310 0.816124320 C21 C 0.743121890 0.444020730 0.903005160 C22 C 0.918483280 0.564524970 1.002411630 C23 C 0.811024030 0.434276190 0.912623500 C24 C 0.844962470 0.447564970 0.869613020 C25 C 0.779626280 0.458750790 0.855576540 C26 C 0.718432420 0.508595400 0.738799940 C27 C 0.973095830 0.787573940 1.053374040 C28 C 0.963886800 0.071689440 0.722777100 C29 C 0.712872850 0.472206680 0.835963590 N1 N 0.959656800 0.772049830 0.871140740 N2 N 0.952313920 0.202160210 0.607961560 N3 N 0.752492000 0.520996320 0.698064900 H1 H 0.890577160 0.525517360 0.653592970 H2 H 0.961916380 0.798733210 0.798036320 H3 H 0.923946660 0.375661820 0.584879620 H4 H 0.954593830 0.230320660 0.535539670 H5 H 0.912625060 0.236762390 0.943044650 H6 H 0.927743400 0.669737160 0.720686980 H7 H 0.878981760 0.395478440 0.998862180 H8 H 0.820835750 0.540181370 0.631373460 H9 H 0.916500470 0.537549650 1.081949140 H10 H 0.807170250 0.405027050 0.990595010 H11 H 0.755284320 0.548331920 0.625408550 H12 H 0.685585710 0.463270670 0.865992790 H13 H 0.975052380 0.001401400 0.735467950 H14 H 0.985664650 0.826925980 1.116694570 H15 H 0.978842870 0.079125690 0.560473880 H16 H 0.989204810 0.884869870 0.932567700 H17 H 0.696303940 0.529929140 0.687869490 O1 O 0.951562070 0.668137410 1.168838850 O2 O 0.739229150 0.410824180 0.991446590 O3 O 0.944039210 0.084005070 0.899083630 #END data_TH1_01186 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,-y,1/2-z 3 -x,1/2+y,1/2-z 4 1/2-x,1/2-y,+z 5 -x,-y,-z 6 1/2-x,+y,1/2+z 7 +x,1/2-y,1/2+z 8 1/2+x,1/2+y,-z _cell_length_a 10.4267 _cell_length_b 26.771 _cell_length_c 21.4966 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.667042180 0.868066960 0.634272120 C2 C 0.949259540 0.798086670 0.418748020 C3 C 0.437547730 0.737477890 0.672098810 C4 C 0.884554990 0.854952490 0.578435060 C5 C 0.949755820 0.837517540 0.525230850 C6 C 0.426457910 0.695584870 0.790691070 C7 C 0.519784320 0.801134830 0.603184170 C8 C 0.356425030 0.692459760 0.681780600 C9 C 0.881545810 0.816594320 0.475096710 C10 C 0.507483360 0.758706780 0.721468180 C11 C 1.148023430 0.824129410 0.470555230 C12 C 0.747062430 0.813279170 0.478749940 C13 C 0.570652290 0.904486640 0.605861630 C14 C 0.584087670 0.801403590 0.711757720 C15 C 0.538728400 0.829545030 0.542242020 C16 C 0.683266040 0.830274520 0.530641340 C17 C 0.456373680 0.981725780 0.593450650 C18 C 0.752916480 0.851209520 0.580661480 C19 C 0.549364100 0.952926120 0.624779800 C20 C 0.589529870 0.822084670 0.653163070 C21 C 0.287949230 0.991370070 0.510193370 C22 C 0.445063200 0.759463040 0.612748850 C23 C 0.410181890 0.911746830 0.525330240 C24 C 0.500898560 0.883582030 0.555855260 C25 C 0.386251220 0.961359850 0.543582630 C26 C 0.343062350 1.059414590 0.581853030 C27 C 0.356880190 0.673343390 0.745263090 C28 C 1.088250290 0.803632110 0.420778800 C29 C 0.272366610 1.042106060 0.533589550 N1 N 0.499900670 0.736987270 0.779822460 N2 N 1.082098570 0.840719760 0.521509020 N3 N 0.432606370 1.030558990 0.611313410 H1 H 0.720831600 0.884213050 0.672851870 H2 H 0.550020200 0.752239600 0.815080650 H3 H 0.938096650 0.871036340 0.616874570 H4 H 1.130711200 0.855701640 0.557437060 H5 H 0.697358410 0.796978480 0.439385930 H6 H 0.637682880 0.817499090 0.750172150 H7 H 0.485021740 0.813419620 0.503722560 H8 H 0.602953010 0.968996450 0.663212590 H9 H 0.390075610 0.742229080 0.575723820 H10 H 0.354593250 0.897165250 0.486780420 H11 H 0.482892100 1.045055290 0.647007920 H12 H 0.202235920 1.065857490 0.511243750 H13 H 1.143101950 0.790851510 0.381153130 H14 H 0.299709060 0.640617410 0.755331440 H15 H 1.251169100 0.828562890 0.472901330 H16 H 0.427990410 0.681923580 0.838114810 H17 H 0.332833060 1.096989180 0.599873080 O1 O 0.294761010 0.673389830 0.639330780 O2 O 0.225784680 0.974284790 0.466619490 O3 O 0.891514570 0.779710430 0.374562410 #END data_TH1_01187 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,-y,1/2-z 3 -x,1/2+y,1/2-z 4 1/2-x,1/2-y,+z 5 -x,-y,-z 6 1/2-x,+y,1/2+z 7 +x,1/2-y,1/2+z 8 1/2+x,1/2+y,-z _cell_length_a 11.1089 _cell_length_b 24.62 _cell_length_c 21.5417 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.136145160 0.866204430 0.672350730 C2 C 0.346082410 0.823407510 0.430759600 C3 C -0.011036440 0.707998260 0.712937190 C4 C 0.320345470 0.870850160 0.598843430 C5 C 0.368156210 0.859793810 0.539541550 C6 C 0.035242050 0.655918750 0.825330330 C7 C 0.016394060 0.785747730 0.646035010 C8 C -0.064756880 0.653498900 0.723796720 C9 C 0.296652780 0.835258780 0.493464500 C10 C 0.061663820 0.733025900 0.758161940 C11 C 0.535304500 0.862701410 0.468672240 C12 C 0.176494920 0.821856350 0.507365740 C13 C 0.024786200 0.899784220 0.656279960 C14 C 0.112127510 0.784719810 0.747371600 C15 C 0.002101320 0.820821690 0.588001980 C16 C 0.129681040 0.832615170 0.565219520 C17 C -0.112780250 0.974859580 0.661921430 C18 C 0.202454740 0.857272490 0.611071650 C19 C -0.006391710 0.949025440 0.681983420 C20 C 0.089234810 0.810429990 0.691840800 C21 C -0.298541180 0.977628590 0.594798020 C22 C -0.032787980 0.735293230 0.656648410 C23 C -0.151888700 0.900425760 0.590926730 C24 C -0.048088450 0.875151230 0.610453000 C25 C -0.186146690 0.950768650 0.616320200 C26 C -0.249355270 1.050440870 0.668333970 C27 C -0.035400560 0.629618510 0.783826050 C28 C 0.471458150 0.839208190 0.422322940 C29 C -0.323846360 1.029490840 0.624696130 N1 N 0.082913000 0.706064590 0.813510130 N2 N 0.486380690 0.872925490 0.525730580 N3 N -0.146729030 1.024401540 0.686831990 H1 H 0.192337710 0.885226400 0.707710150 H2 H 0.134957330 0.724048690 0.845804850 H3 H 0.376287460 0.889795440 0.634078080 H4 H 0.537381900 0.890475540 0.558771170 H5 H 0.123818120 0.803005280 0.470895270 H6 H 0.168105390 0.803682750 0.782578730 H7 H -0.054002890 0.801824500 0.552697400 H8 H 0.049596160 0.967960020 0.717206190 H9 H -0.089131190 0.714936840 0.622785330 H10 H -0.210301160 0.882946120 0.555916310 H11 H -0.094098980 1.041565190 0.719455820 H12 H -0.404407560 1.051076820 0.611051600 H13 H 0.512727670 0.831644240 0.377678630 H14 H -0.071772140 0.589963900 0.794547210 H15 H 0.628513950 0.874721600 0.463269660 H16 H 0.058026680 0.638827220 0.870149510 H17 H -0.266662930 1.088905850 0.691051290 O1 O -0.128356020 0.630996040 0.684940180 O2 O -0.363729160 0.957273690 0.555103540 O3 O 0.285202000 0.802022770 0.389968350 #END data_TH1_01188 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 3/4-y,1/4+x,1/4+z 3 -x,1/2-y,+z 4 1/4+y,1/4-x,1/4+z 5 1/2+x,1/2+y,1/2+z 6 1/4-y,3/4+x,3/4+z 7 1/2-x,-y,1/2+z 8 3/4+y,3/4-x,3/4+z 9 -x,-y,-z 10 1/4+y,3/4-x,3/4-z 11 +x,1/2+y,-z 12 3/4-y,3/4+x,3/4-z 13 1/2-x,1/2-y,1/2-z 14 3/4+y,1/4-x,1/4-z 15 1/2+x,+y,1/2-z 16 1/4-y,1/4+x,1/4-z _cell_length_a 26.6942 _cell_length_b 26.6942 _cell_length_c 14.0473 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.099857610 0.442709860 0.487108540 C2 C 0.100036800 0.291525350 0.783600910 C3 C 0.126578500 0.349133630 0.241942390 C4 C 0.056465300 0.402161470 0.632902120 C5 C 0.057852520 0.364878840 0.703956610 C6 C 0.065980210 0.354781850 0.080691960 C7 C 0.146344530 0.377836280 0.400622720 C8 C 0.137983170 0.315751290 0.160015350 C9 C 0.098163440 0.330994820 0.708984010 C10 C 0.086156340 0.382945860 0.238727800 C11 C 0.019784180 0.325283280 0.839657830 C12 C 0.137178510 0.334800550 0.642002830 C13 C 0.150149040 0.468898940 0.501815820 C14 C 0.075690540 0.414431020 0.316828560 C15 C 0.174787530 0.380534110 0.494850650 C16 C 0.135886540 0.371163160 0.572602190 C17 C 0.206625680 0.537955160 0.523834460 C18 C 0.095188090 0.404958390 0.568351490 C19 C 0.157539300 0.519746370 0.510535770 C20 C 0.105639110 0.411626090 0.396469420 C21 C 0.299442170 0.523505470 0.542159680 C22 C 0.156504550 0.347136540 0.324325940 C23 C 0.238761140 0.452978990 0.519017740 C24 C 0.190878940 0.435139930 0.506029490 C25 C 0.247512180 0.504741110 0.528160600 C26 C 0.262513330 0.607665050 0.545795210 C27 C 0.104240900 0.321466490 0.079172490 C28 C 0.057415940 0.291565470 0.848447610 C29 C 0.303436660 0.577776450 0.550591680 N1 N 0.056771150 0.384825250 0.157558320 N2 N 0.019505850 0.361034550 0.769956310 N3 N 0.215352850 0.588875450 0.532844650 H1 H 0.068446120 0.468772130 0.483860610 H2 H 0.027867710 0.409047330 0.155412330 H3 H 0.025183340 0.428127970 0.629639700 H4 H -0.009302130 0.385316910 0.766222370 H5 H 0.167669350 0.308153390 0.647785840 H6 H 0.044406180 0.440396710 0.313625460 H7 H 0.206149440 0.354508570 0.498089360 H8 H 0.126243240 0.545696470 0.507291010 H9 H 0.187337680 0.320710640 0.324563170 H10 H 0.271026000 0.428395530 0.522651200 H11 H 0.186042090 0.612573180 0.529726510 H12 H 0.340262340 0.593780590 0.560880970 H13 H 0.056553800 0.263725440 0.904362320 H14 H 0.110556160 0.298213530 0.017273980 H15 H -0.012174650 0.325897880 0.887157390 H16 H 0.040530620 0.359555260 0.021322340 H17 H 0.264743060 0.648053200 0.551909310 O1 O 0.173047200 0.286012120 0.161449560 O2 O 0.335585220 0.495153010 0.546094680 O3 O 0.134847640 0.261623010 0.789150700 #END data_TH1_01189 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 3/4-y,1/4+x,1/4+z 3 -x,1/2-y,+z 4 1/4+y,1/4-x,1/4+z 5 1/2+x,1/2+y,1/2+z 6 1/4-y,3/4+x,3/4+z 7 1/2-x,-y,1/2+z 8 3/4+y,3/4-x,3/4+z 9 -x,-y,-z 10 1/4+y,3/4-x,3/4-z 11 +x,1/2+y,-z 12 3/4-y,3/4+x,3/4-z 13 1/2-x,1/2-y,1/2-z 14 3/4+y,1/4-x,1/4-z 15 1/2+x,+y,1/2-z 16 1/4-y,1/4+x,1/4-z _cell_length_a 18.1019 _cell_length_b 18.1019 _cell_length_c 29.7517 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.474421940 0.494611550 -0.239839720 C2 C 0.650804180 0.749854450 -0.288448190 C3 C 0.614803770 0.320757700 -0.290226800 C4 C 0.536745310 0.617624620 -0.216641870 C5 C 0.579778850 0.678872020 -0.229749100 C6 C 0.654421270 0.200760100 -0.236684670 C7 C 0.548944340 0.435962310 -0.298711650 C8 C 0.663362730 0.262837150 -0.309804560 C9 C 0.605387690 0.685513510 -0.274234480 C10 C 0.589160760 0.315532340 -0.245679000 C11 C 0.639160140 0.793512080 -0.210686250 C12 C 0.587457910 0.630092960 -0.305558250 C13 C 0.411599310 0.497034970 -0.274092510 C14 C 0.543128420 0.370775160 -0.227462590 C15 C 0.521082590 0.505578550 -0.322270050 C16 C 0.545465900 0.570275360 -0.292825350 C17 C 0.286104030 0.496836600 -0.300257180 C18 C 0.520093470 0.564279190 -0.248045230 C19 C 0.337227340 0.493957180 -0.264543990 C20 C 0.523572720 0.430042590 -0.253927850 C21 C 0.257183770 0.505852830 -0.382952170 C22 C 0.593865940 0.381990290 -0.316435310 C23 C 0.386933690 0.505800590 -0.353700850 C24 C 0.436910040 0.502993520 -0.318887640 C25 C 0.310576650 0.502770380 -0.345015190 C26 C 0.160015460 0.496524550 -0.325722630 C27 C 0.680966300 0.202434480 -0.279235810 C28 C 0.665501030 0.803238400 -0.252883590 C29 C 0.179859790 0.502217120 -0.369479930 N1 N 0.609860700 0.255209780 -0.219968190 N2 N 0.597526480 0.733489500 -0.198995010 N3 N 0.210927390 0.493858200 -0.291812550 H1 H 0.454864970 0.490012710 -0.205284710 H2 H 0.591447340 0.251582630 -0.188101490 H3 H 0.517255850 0.613021180 -0.182225620 H4 H 0.579147620 0.728622520 -0.167182170 H5 H 0.608017580 0.636822840 -0.339532700 H6 H 0.523635080 0.366217690 -0.193044840 H7 H 0.540615190 0.510167790 -0.356771860 H8 H 0.317765630 0.489371440 -0.230121050 H9 H 0.614526920 0.384387510 -0.350601940 H10 H 0.403991830 0.510358530 -0.388516060 H11 H 0.193539870 0.489611800 -0.259761370 H12 H 0.138259420 0.504194790 -0.395545560 H13 H 0.698295630 0.851327020 -0.261087750 H14 H 0.716115570 0.158509030 -0.291478600 H15 H 0.649495930 0.832570950 -0.183831240 H16 H 0.666896660 0.156352890 -0.213492580 H17 H 0.102863010 0.493756600 -0.315070640 O1 O 0.686308430 0.266402260 -0.348567900 O2 O 0.277422880 0.511001520 -0.422204610 O3 O 0.673672890 0.756634620 -0.327069290 #END data_TH1_01190 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 -x,-y,-z 4 +x,-y,1/2+z _cell_length_a 15.5286 _cell_length_b 11.7746 _cell_length_c 29.7631 _cell_angle_alpha 90.0 _cell_angle_beta 142.3795 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.017692740 0.642297540 0.650627140 C2 C 0.250766310 0.226873250 0.820759180 C3 C -0.318775980 0.701460860 0.606321210 C4 C 0.235079440 0.528962520 0.768181690 C5 C 0.287755420 0.426586920 0.807909750 C6 C -0.352681530 0.911305040 0.634300830 C7 C -0.189846100 0.582124020 0.607921770 C8 C -0.437141130 0.715837000 0.589697450 C9 C 0.196431580 0.335245790 0.779367710 C10 C -0.225451050 0.791380040 0.635536910 C11 C 0.484588740 0.316185940 0.915548130 C12 C 0.051461240 0.347415620 0.710483170 C13 C -0.060072470 0.600496400 0.576686500 C14 C -0.113583290 0.776799850 0.651080890 C15 C -0.153325680 0.474746420 0.596657920 C16 C -0.000138840 0.447272810 0.671632690 C17 C -0.125842090 0.594837220 0.471622270 C18 C 0.092715040 0.538343810 0.700919500 C19 C -0.045906290 0.643264070 0.539715300 C20 C -0.096883350 0.673117970 0.637246930 C21 C -0.303609000 0.452399440 0.370017350 C22 C -0.298975130 0.596511090 0.592781790 C23 C -0.230940660 0.462296910 0.480865200 C24 C -0.153012810 0.509459750 0.547329120 C25 C -0.218770240 0.504151030 0.441777820 C26 C -0.190197530 0.590682990 0.366885230 C27 C -0.446084230 0.828385400 0.606184580 C28 C 0.402561090 0.225182280 0.891254970 C29 C -0.281384030 0.503408380 0.335149620 N1 N -0.245200430 0.894562030 0.648805290 N2 N 0.430365120 0.414371030 0.875720910 N3 N -0.114096280 0.635856130 0.433027990 H1 H 0.089382350 0.712535950 0.673252560 H2 H -0.178299450 0.958785890 0.669710490 H3 H 0.306450380 0.598947380 0.790699260 H4 H 0.495516160 0.479839760 0.896039960 H5 H -0.016059310 0.275543690 0.690036650 H6 H -0.042148750 0.846738490 0.673618040 H7 H -0.224907940 0.404617140 0.574069740 H8 H 0.025504450 0.713232530 0.562264900 H9 H -0.372621000 0.528988650 0.570270930 H10 H -0.303394820 0.392432520 0.456408280 H11 H -0.047540330 0.700750850 0.454485290 H12 H -0.340092060 0.469528250 0.282759040 H13 H 0.448623520 0.148683700 0.924052910 H14 H -0.530000120 0.844267890 0.595312100 H15 H 0.597529120 0.316506050 0.967755840 H16 H -0.357643240 0.995423920 0.646897860 H17 H -0.172296030 0.629661760 0.341814920 O1 O -0.519607920 0.638464740 0.564228710 O2 O -0.385236800 0.373307790 0.343067100 O3 O 0.172843920 0.146273410 0.796820770 #END data_TH1_01191 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,-y,1/2-z 3 -x,1/2+y,1/2-z 4 1/2-x,1/2-y,+z 5 -x,-y,-z 6 1/2-x,+y,1/2+z 7 +x,1/2-y,1/2+z 8 1/2+x,1/2+y,-z _cell_length_a 33.2003 _cell_length_b 10.8635 _cell_length_c 15.2889 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.605453190 0.352513930 0.938897690 C2 C 0.533618480 0.612064930 0.646419980 C3 C 0.724448620 0.511877860 0.934780550 C4 C 0.546805370 0.483158760 0.876776320 C5 C 0.530312760 0.545279230 0.804151730 C6 C 0.759307520 0.609877860 1.085322820 C7 C 0.668010580 0.411976820 0.864784650 C8 C 0.765584150 0.565318350 0.928567580 C9 C 0.550715910 0.546870590 0.723462380 C10 C 0.703371120 0.510426420 1.014649340 C11 C 0.476981020 0.666815960 0.741920820 C12 C 0.587893950 0.485514940 0.716158200 C13 C 0.612233480 0.223564810 0.901858710 C14 C 0.664379800 0.459496150 1.019786740 C15 C 0.643769360 0.354085270 0.790483080 C16 C 0.604037220 0.424842300 0.786970790 C17 C 0.608811580 0.002875640 0.896813560 C18 C 0.583236440 0.423946940 0.867628680 C19 C 0.600134200 0.114658830 0.939726250 C20 C 0.647173580 0.411093510 0.945397970 C21 C 0.638839230 -0.114934950 0.770626620 C22 C 0.706065000 0.461719180 0.859894570 C23 C 0.641491780 0.115157390 0.779428150 C24 C 0.633050530 0.224346100 0.821219590 C25 C 0.629519910 0.002368250 0.816485200 C26 C 0.605049750 -0.218139710 0.893096710 C27 C 0.781195560 0.614168600 1.010625690 C28 C 0.495034030 0.671885700 0.662558980 C29 C 0.624842450 -0.225069660 0.815788870 N1 N 0.721539820 0.559859220 1.088233580 N2 N 0.493735740 0.605765540 0.811148220 N3 N 0.597071170 -0.108263910 0.933128690 H1 H 0.589392000 0.351860260 1.001113480 H2 H 0.706403520 0.558721670 1.145313980 H3 H 0.530817780 0.482488130 0.938760510 H4 H 0.479190040 0.604513430 0.868946970 H5 H 0.602848270 0.488468840 0.653165560 H6 H 0.648370220 0.458825200 1.081744240 H7 H 0.659807660 0.354746710 0.728363120 H8 H 0.584138940 0.114039520 1.001701390 H9 H 0.723082680 0.464238870 0.799411560 H10 H 0.657382780 0.111643890 0.717541170 H11 H 0.582257570 -0.107684160 0.990611150 H12 H 0.630704710 -0.313416000 0.785761500 H13 H 0.481011980 0.720943150 0.609060250 H14 H 0.810999150 0.654362320 1.010433520 H15 H 0.448319210 0.710665450 0.755142300 H16 H 0.770400220 0.645693310 1.146898550 H17 H 0.594424630 -0.298937090 0.927608730 O1 O 0.784447420 0.567480660 0.859533670 O2 O 0.656874880 -0.117310530 0.700561100 O3 O 0.550950570 0.614546260 0.575523770 #END data_TH1_01192 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,-y,1/2-z 3 -x,1/2+y,1/2-z 4 1/2-x,1/2-y,+z 5 -x,-y,-z 6 1/2-x,+y,1/2+z 7 +x,1/2-y,1/2+z 8 1/2+x,1/2+y,-z _cell_length_a 13.583 _cell_length_b 32.161 _cell_length_c 12.8413 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.015415880 0.629429120 0.727856300 C2 C 0.112025050 0.791267520 0.898843120 C3 C -0.145247910 0.577479480 0.986781900 C4 C 0.016729660 0.709582140 0.708421300 C5 C 0.041306610 0.748351740 0.752609640 C6 C -0.330406930 0.541662850 0.960021910 C7 C -0.003580590 0.611887550 0.912631340 C8 C -0.196411160 0.560165160 1.079520120 C9 C 0.085769920 0.750562200 0.851458040 C10 C -0.188816700 0.575941740 0.887409620 C11 C 0.044966240 0.822946850 0.740130160 C12 C 0.105438670 0.713484370 0.905800260 C13 C 0.113863870 0.606530320 0.732249340 C14 C -0.139623770 0.592451380 0.800007770 C15 C 0.097538190 0.632666650 0.910688360 C16 C 0.081498830 0.675617710 0.862795990 C17 C 0.249681890 0.566164000 0.668131440 C18 C 0.036879550 0.673833950 0.763462050 C19 C 0.158299590 0.585808840 0.651027030 C20 C -0.048154140 0.610140900 0.813270910 C21 C 0.391306430 0.547069400 0.785618710 C22 C -0.051700660 0.595756580 0.997847600 C23 C 0.247720240 0.589086450 0.848114890 C24 C 0.158527590 0.608276090 0.831565670 C25 C 0.294948860 0.567668000 0.766653630 C26 C 0.384947370 0.525704640 0.602294890 C27 C -0.292661640 0.542140040 1.057640610 C28 C 0.087807210 0.827246010 0.834763530 C29 C 0.432393620 0.525970250 0.695061660 N1 N -0.280885160 0.557937090 0.876762810 N2 N 0.022018230 0.784892970 0.699326540 N3 N 0.296328890 0.545059390 0.588115710 H1 H -0.019013600 0.628072190 0.651215910 H2 H -0.311921120 0.556869770 0.805586670 H3 H -0.017568270 0.708216620 0.632085240 H4 H -0.009805660 0.783238130 0.628611670 H5 H 0.139709520 0.716240930 0.981722390 H6 H -0.173889710 0.591106810 0.723653210 H7 H 0.131908370 0.634021920 0.987216450 H8 H 0.123982280 0.584460760 0.574698770 H9 H -0.020162420 0.596453840 1.075371790 H10 H 0.284474720 0.589670030 0.923030370 H11 H 0.263805270 0.544022510 0.517683770 H12 H 0.502436000 0.510361910 0.703815870 H13 H 0.105060930 0.857788830 0.864918810 H14 H -0.333662490 0.529014000 1.121922560 H15 H 0.026447140 0.849306110 0.691414200 H16 H -0.401772470 0.528411180 0.942264570 H17 H 0.414317990 0.510198950 0.534163390 O1 O -0.159665580 0.561216840 1.166810500 O2 O 0.431946520 0.548016560 0.870963290 O3 O 0.150800330 0.793846740 0.984943710 #END data_TH1_01193 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,1/2-z 3 -x,1/2+y,-z 4 1/2-x,-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,1/2+z 7 +x,1/2-y,+z 8 1/2+x,+y,1/2-z _cell_length_a 11.3692 _cell_length_b 38.3153 _cell_length_c 17.7867 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.815618030 0.934064250 0.111891360 C2 C 0.737500450 0.856870110 0.387877470 C3 C 0.930475590 1.032461050 0.204106040 C4 C 0.851337860 0.878478880 0.191536390 C5 C 0.830328140 0.860525020 0.259419220 C6 C 1.136172950 1.064716370 0.154651920 C7 C 0.794435210 0.984165780 0.196630970 C8 C 0.964728490 1.066368300 0.238385150 C9 C 0.760276780 0.875555970 0.316062990 C10 C 0.999868960 1.016820960 0.147898690 C11 C 0.859644140 0.809734150 0.336616100 C12 C 0.711333600 0.908827410 0.304065850 C13 C 0.690652110 0.941906280 0.085232720 C14 C 0.966534060 0.984664660 0.115776690 C15 C 0.685831480 0.962422510 0.215702610 C16 C 0.731748550 0.926389300 0.237849040 C17 C 0.528244920 0.944195930 -0.000946340 C18 C 0.802254050 0.910998150 0.181419670 C19 C 0.646104850 0.935321720 0.014649870 C20 C 0.864908180 0.968741780 0.140227170 C21 C 0.332617650 0.969022540 0.038897170 C22 C 0.827105260 1.015552340 0.227916280 C23 C 0.505068420 0.965957020 0.126285950 C24 C 0.620082450 0.957314810 0.141607740 C25 C 0.457026950 0.959551950 0.054688740 C26 C 0.366776290 0.946241950 -0.088179250 C27 C 1.073454040 1.081144360 0.208865390 C28 C 0.793172920 0.822698410 0.393303580 C29 C 0.293625720 0.961060040 -0.037253820 N1 N 1.101550850 1.033522220 0.124583480 N2 N 0.878398580 0.827782610 0.271392960 N3 N 0.480729910 0.937926870 -0.071356380 H1 H 0.870028530 0.922177200 0.068375670 H2 H 1.151070230 1.022284480 0.084357500 H3 H 0.905532490 0.866648410 0.148177840 H4 H 0.928499670 0.817078150 0.230788150 H5 H 0.657831840 0.919681650 0.348765140 H6 H 1.020703810 0.972814470 0.072430380 H7 H 0.631511140 0.974292650 0.259155200 H8 H 0.700327790 0.923483130 -0.028683910 H9 H 0.775611460 1.028270550 0.271278490 H10 H 0.447965460 0.977809550 0.167880380 H11 H 0.531848140 0.926937330 -0.111080330 H12 H 0.203906560 0.967336610 -0.052281410 H13 H 0.779980530 0.807780340 0.444231740 H14 H 1.103169490 1.105807880 0.231536970 H15 H 0.901679330 0.784402680 0.339622000 H16 H 1.217134160 1.075289450 0.132028920 H17 H 0.339388070 0.940136030 -0.145004870 O1 O 0.905422850 1.080419730 0.287470760 O2 O 0.269115590 0.982440690 0.086641780 O3 O 0.676702470 0.869538420 0.437953980 #END data_TH1_01194 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,+y,1/2-z 4 1/2-x,1/2-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,-y,1/2+z 8 1/2+x,1/2+y,1/2-z _cell_length_a 41.1071 _cell_length_b 28.7089 _cell_length_c 6.9225 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.142878390 0.723166460 0.817314700 C2 C 0.104496050 0.891432200 1.220977410 C3 C 0.080632200 0.623599310 1.102263060 C4 C 0.123435610 0.808914870 0.803849600 C5 C 0.114251790 0.849148180 0.907156460 C6 C 0.041740610 0.562170020 0.892718730 C7 C 0.119945470 0.686120420 1.106044750 C8 C 0.059774060 0.590195220 1.210015140 C9 C 0.114131910 0.849211850 1.110475550 C10 C 0.080881080 0.624411860 0.898976510 C11 C 0.096161030 0.928810930 0.906059300 C12 C 0.123316810 0.808496050 1.209656590 C13 C 0.176354160 0.712786980 0.902930570 C14 C 0.100759720 0.656232450 0.798292330 C15 C 0.142858940 0.722376940 1.193088020 C16 C 0.132286100 0.769195550 1.109069410 C17 C 0.233489450 0.695358940 0.901826310 C18 C 0.132303070 0.769598310 0.904902220 C19 C 0.204444190 0.704435680 0.800229640 C20 C 0.119968240 0.686570810 0.901880300 C21 C 0.264312250 0.685295320 1.213830260 C22 C 0.100529160 0.655037490 1.204070380 C23 C 0.204733580 0.703489350 1.206013510 C24 C 0.176362340 0.712352280 1.107097520 C25 C 0.233830570 0.694825530 1.105123370 C26 C 0.290703930 0.677903910 0.897361640 C27 C 0.040361080 0.559573370 1.087905790 C28 C 0.095519320 0.931195160 1.101427740 C29 C 0.292699380 0.676881860 1.092611440 N1 N 0.061273570 0.593432310 0.799182540 N2 N 0.105193620 0.889264690 0.809947440 N3 N 0.262160520 0.686815920 0.802928890 H1 H 0.142885070 0.723496890 0.659792050 H2 H 0.061490330 0.594074190 0.653729070 H3 H 0.123444680 0.809228640 0.646944940 H4 H 0.105295370 0.889140040 0.664466130 H5 H 0.122965610 0.809670000 1.366157250 H6 H 0.100774230 0.656574280 0.641388540 H7 H 0.142849700 0.722046080 1.350372430 H8 H 0.204442040 0.704764300 0.643325480 H9 H 0.099784850 0.653530090 1.360473500 H10 H 0.205803970 0.702828700 1.362450710 H11 H 0.261860240 0.687214210 0.657465610 H12 H 0.315643460 0.669725120 1.163081700 H13 H 0.088257300 0.962995130 1.173247260 H14 H 0.024657780 0.534456980 1.157653780 H15 H 0.089581000 0.957985860 0.814859720 H16 H 0.027501850 0.539716530 0.799641030 H17 H 0.311525940 0.671740870 0.804937840 O1 O 0.059209210 0.588951990 1.387226290 O2 O 0.265107470 0.684663550 1.391065650 O3 O 0.104223730 0.892178410 1.398260830 #END data_TH1_01195 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,-y,1/2-z 3 -x,1/2+y,1/2-z 4 1/2-x,1/2-y,+z 5 -x,-y,-z 6 1/2-x,+y,1/2+z 7 +x,1/2-y,1/2+z 8 1/2+x,1/2+y,-z _cell_length_a 26.6948 _cell_length_b 17.2771 _cell_length_c 13.5964 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.334648910 0.029186740 0.977103890 C2 C 0.314170130 -0.273488400 1.157092290 C3 C 0.467761360 0.109412280 1.125322560 C4 C 0.323113650 -0.118854970 0.957534410 C5 C 0.318254970 -0.191421170 1.004017530 C6 C 0.548923600 0.169124210 1.021003310 C7 C 0.384638930 0.054188370 1.125071380 C8 C 0.512436590 0.136014740 1.181224610 C9 C 0.319261970 -0.197281670 1.107250390 C10 C 0.466179170 0.114080560 1.022019710 C11 C 0.307626030 -0.329300730 0.991628990 C12 C 0.325201280 -0.129610470 1.163658700 C13 C 0.292899710 0.075666870 1.026262680 C14 C 0.423617160 0.088693930 0.969764250 C15 C 0.336636540 0.019922010 1.168032560 C16 C 0.329950940 -0.058737290 1.118417880 C17 C 0.220885410 0.158653180 1.035359650 C18 C 0.328873880 -0.053657710 1.014685450 C19 C 0.256960500 0.118976170 0.978828100 C20 C 0.383532300 0.059201900 1.021335480 C21 C 0.183668900 0.195738110 1.199100350 C22 C 0.426210770 0.078996990 1.175950840 C23 C 0.258715240 0.109420800 1.185057340 C24 C 0.293956010 0.070660380 1.130002110 C25 C 0.221517110 0.154149920 1.138713260 C26 C 0.148758240 0.241852030 1.042763760 C27 C 0.552855970 0.166244970 1.120253620 C28 C 0.308282420 -0.338952660 1.090480120 C29 C 0.147263360 0.239950100 1.142308280 N1 N 0.507127000 0.144036660 0.972398110 N2 N 0.312417120 -0.258118980 0.948698480 N3 N 0.184236690 0.202722290 0.989956660 H1 H 0.333818020 0.033069820 0.897067240 H2 H 0.505913590 0.147324180 0.898481920 H3 H 0.322289570 -0.114961570 0.877813900 H4 H 0.311709880 -0.253790640 0.874843550 H5 H 0.325831230 -0.136072380 1.242952530 H6 H 0.422772840 0.092550430 0.890041600 H7 H 0.337470210 0.016043650 1.247947920 H8 H 0.256145440 0.122836050 0.899104610 H9 H 0.428598570 0.076185040 1.255460140 H10 H 0.258184820 0.107134190 1.264725000 H11 H 0.183855760 0.205863650 0.915995550 H12 H 0.118718300 0.271544210 1.181993870 H13 H 0.304404680 -0.396038370 1.122225670 H14 H 0.586427110 0.186540190 1.156559770 H15 H 0.303282300 -0.377230200 0.940985990 H16 H 0.578551860 0.191384720 0.974497460 H17 H 0.122036010 0.274366620 0.999323330 O1 O 0.514543290 0.132405360 1.271293950 O2 O 0.183598890 0.192557370 1.289290460 O3 O 0.314971370 -0.279805040 1.247001820 #END data_TH1_01196 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,-z _cell_length_a 11.3115 _cell_length_b 16.5836 _cell_length_c 8.4644 _cell_angle_alpha 90.0 _cell_angle_beta 117.4353 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.068548660 0.483793340 0.986928150 C2 C -0.480020570 0.574746890 0.769005330 C3 C 0.153389900 0.353591620 1.468740590 C4 C -0.176835370 0.489051600 0.741973430 C5 C -0.309064910 0.512066240 0.694015430 C6 C 0.264512050 0.199584800 1.530846270 C7 C 0.072238400 0.470273610 1.277694970 C8 C 0.180017660 0.312253500 1.637798410 C9 C -0.340939150 0.550197800 0.818054280 C10 C 0.183342140 0.316221500 1.342175470 C11 C -0.538853460 0.519046120 0.473426070 C12 C -0.238884300 0.565102290 0.991052430 C13 C 0.143350510 0.563162720 1.055799210 C14 C 0.157690320 0.355988740 1.182325150 C15 C 0.012250250 0.554177930 1.218682080 C16 C -0.109773720 0.542679170 1.038097350 C17 C 0.293117930 0.671022490 1.082608990 C18 C -0.079108900 0.504435990 0.912251710 C19 C 0.232271800 0.597046590 1.005970380 C20 C 0.102796310 0.432069490 1.151713060 C21 C 0.327121610 0.787792050 1.289872090 C22 C 0.097348610 0.431370150 1.433640870 C23 C 0.172287670 0.673639950 1.256379670 C24 C 0.112811370 0.601439860 1.181725950 C25 C 0.263578200 0.709766900 1.208156470 C26 C 0.443620160 0.778396730 1.107412610 C27 C 0.238097000 0.232100030 1.657985760 C28 C -0.576185240 0.555898240 0.586200990 C29 C 0.419619090 0.818761530 1.228795630 N1 N 0.238482540 0.239675560 1.377086010 N2 N -0.409712800 0.497460220 0.523879710 N3 N 0.383007040 0.706714550 1.035423870 H1 H 0.092147260 0.454285050 0.889779940 H2 H 0.259836940 0.213050410 1.286340160 H3 H -0.153286970 0.459655490 0.645249190 H4 H -0.386681130 0.470164670 0.435345060 H5 H -0.266672610 0.594547590 1.083424580 H6 H 0.181179650 0.326619690 1.085519410 H7 H -0.011315170 0.583635730 1.315687020 H8 H 0.255762600 0.567635710 0.909208540 H9 H 0.075444640 0.458489210 1.533744340 H10 H 0.151681390 0.704979770 1.353387880 H11 H 0.403997490 0.678885530 0.945566480 H12 H 0.469166750 0.875360330 1.283321400 H13 H -0.679180910 0.572227720 0.542291380 H14 H 0.259826380 0.198851090 1.778224210 H15 H -0.608860020 0.504572680 0.337168730 H16 H 0.307639440 0.140135800 1.543487710 H17 H 0.511990490 0.800455650 1.060445950 O1 O 0.154575060 0.343814180 1.749787850 O2 O 0.302708840 0.822502920 1.399606880 O3 O -0.509827480 0.608035330 0.875258060 #END data_TH1_01197 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,+y,1/2-z 4 1/2-x,1/2-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,-y,1/2+z 8 1/2+x,1/2+y,1/2-z _cell_length_a 16.1099 _cell_length_b 12.6768 _cell_length_c 31.3781 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.525010220 0.843211830 0.608337900 C2 C 0.484637380 0.655684840 0.441032920 C3 C 0.661615430 0.594902560 0.670931460 C4 C 0.538978170 0.858698740 0.526349640 C5 C 0.528261230 0.810417140 0.486243820 C6 C 0.808226600 0.636185030 0.715065540 C7 C 0.546293350 0.658607260 0.629010270 C8 C 0.705457410 0.505473260 0.691760450 C9 C 0.496219540 0.707408480 0.483149810 C10 C 0.693017200 0.698346610 0.673295800 C11 C 0.539489440 0.818998380 0.409896720 C12 C 0.474958160 0.653043640 0.520696400 C13 C 0.438211910 0.833332980 0.627531400 C14 C 0.650920860 0.782554910 0.653428420 C15 C 0.465674090 0.652735990 0.603487880 C16 C 0.485378750 0.700039830 0.559867050 C17 C 0.313341840 0.891085600 0.662207370 C18 C 0.517612910 0.803528050 0.562527450 C19 C 0.392963140 0.913504420 0.645894140 C20 C 0.578495370 0.762117300 0.631630580 C21 C 0.196581980 0.763803910 0.676889180 C22 C 0.587461890 0.576516960 0.648422370 C23 C 0.328208540 0.708127570 0.640844280 C24 C 0.405932080 0.729861520 0.624907660 C25 C 0.280470450 0.788388650 0.659795900 C26 C 0.188833320 0.950617160 0.696983410 C27 C 0.781405270 0.534957820 0.714012330 C28 C 0.509020720 0.720252970 0.404697210 C29 C 0.153613300 0.853654520 0.695680050 N1 N 0.766006960 0.716195790 0.695468460 N2 N 0.549147870 0.863713190 0.449239470 N3 N 0.266222910 0.969908620 0.680879280 H1 H 0.549887290 0.923056690 0.610370970 H2 H 0.788362740 0.790275190 0.697119870 H3 H 0.563758010 0.938227620 0.528389110 H4 H 0.572068320 0.937409010 0.451528470 H5 H 0.450458820 0.573864350 0.517235340 H6 H 0.675677200 0.862099260 0.655444970 H7 H 0.440840950 0.573008710 0.601457830 H8 H 0.417763070 0.993025830 0.647916730 H9 H 0.564916650 0.496006110 0.647194750 H10 H 0.301147300 0.629909600 0.639482050 H11 H 0.289866270 1.043333990 0.682571110 H12 H 0.092266130 0.840901910 0.708698990 H13 H 0.502119410 0.687064600 0.373141890 H14 H 0.816206430 0.473397820 0.729832880 H15 H 0.557918590 0.868143410 0.383289960 H16 H 0.864487500 0.659592000 0.731432530 H17 H 0.157869960 1.018301840 0.710810990 O1 O 0.679091670 0.414723680 0.690053680 O2 O 0.166840720 0.674765290 0.675101970 O3 O 0.456819810 0.565924240 0.437669310 #END data_TH1_01198 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 19.2796 _cell_length_b 9.0567 _cell_length_c 39.4786 _cell_angle_alpha 90.0 _cell_angle_beta 61.0858 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.378841570 1.145859170 0.632252950 C2 C 0.334259040 1.723347670 0.703325070 C3 C 0.583847310 1.234454310 0.521824240 C4 C 0.359288680 1.305721960 0.690618380 C5 C 0.348536720 1.447970130 0.706925640 C6 C 0.717420400 1.053660280 0.492506020 C7 C 0.451765060 1.290466900 0.572762350 C8 C 0.652380460 1.271591210 0.483553790 C9 C 0.345578050 1.572793900 0.686423430 C10 C 0.585883010 1.110946380 0.542965440 C11 C 0.330254480 1.603514860 0.759991650 C12 C 0.353516570 1.553793230 0.649334270 C13 C 0.311464340 1.137886030 0.622385680 C14 C 0.520547660 1.076758800 0.579225540 C15 C 0.373590380 1.374783920 0.593757120 C16 C 0.364017670 1.415043950 0.633372040 C17 C 0.198557460 1.034556500 0.620610520 C18 C 0.366875800 1.290611350 0.654270470 C19 C 0.257392200 1.024860180 0.631979180 C20 C 0.454575670 1.166108010 0.593695200 C21 C 0.133247180 1.169222980 0.587628300 C22 C 0.515587580 1.323661230 0.537375880 C23 C 0.251107490 1.271511480 0.590399330 C24 C 0.308574200 1.262232770 0.601469290 C25 C 0.195020810 1.157776910 0.599772980 C26 C 0.085548630 0.929021240 0.619169980 C27 C 0.719297970 1.170685160 0.470716410 C28 C 0.326875630 1.728011620 0.741835590 C29 C 0.078856360 1.044365890 0.599101500 N1 N 0.653140500 1.023365470 0.527587220 N2 N 0.340725680 1.467015840 0.743415650 N3 N 0.143288100 0.922792790 0.629790630 H1 H 0.381046490 1.049895860 0.648389600 H2 H 0.654467930 0.935045480 0.542763720 H3 H 0.361490830 1.210106370 0.706681320 H4 H 0.342865240 1.377547880 0.758032680 H5 H 0.350988400 1.652084200 0.634300280 H6 H 0.522717380 0.981183570 0.595309180 H7 H 0.371395150 1.470603840 0.577643730 H8 H 0.259608220 0.929284130 0.648050490 H9 H 0.515880130 1.417924670 0.520386580 H10 H 0.246792040 1.364871880 0.574335500 H11 H 0.145930110 0.834726110 0.644701810 H12 H 0.032523400 1.046052830 0.591118190 H13 H 0.318538080 1.834422960 0.755716740 H14 H 0.771048090 1.191729440 0.443075100 H15 H 0.324877510 1.604794540 0.788600450 H16 H 0.766552240 0.977506880 0.483449700 H17 H 0.045701680 0.835301970 0.627945730 O1 O 0.651760800 1.378812380 0.464683190 O2 O 0.129190820 1.275727880 0.569435090 O3 O 0.331544630 1.833555910 0.685905380 #END data_TH1_01199 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,1/2+y,1/2-z 4 1/2-x,-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,1/2-y,1/2+z 8 1/2+x,+y,1/2-z _cell_length_a 11.6114 _cell_length_b 13.2519 _cell_length_c 34.088 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.815365650 0.941044140 0.621513650 C2 C 0.832805870 0.732920530 0.771057780 C3 C 0.688650460 0.700297390 0.548080780 C4 C 0.762707920 0.935790820 0.695315110 C5 C 0.768775730 0.882900810 0.731146810 C6 C 0.500105360 0.727996060 0.498620680 C7 C 0.820534570 0.767904780 0.596161810 C8 C 0.649649310 0.613984180 0.523574550 C9 C 0.825842480 0.789381440 0.733433720 C10 C 0.632113310 0.794160830 0.546513840 C11 C 0.722992150 0.872739720 0.799838180 C12 C 0.876908730 0.749202380 0.699409190 C13 C 0.942302490 0.948314870 0.610077560 C14 C 0.669848050 0.875495910 0.569878780 C15 C 0.921341750 0.768317870 0.624958370 C16 C 0.871068320 0.800714830 0.664411960 C17 C 1.117405130 1.028384230 0.589191540 C18 C 0.813505180 0.894565550 0.662517700 C19 C 0.999563190 1.034630510 0.598875250 C20 C 0.762996710 0.861772010 0.594306850 C21 C 1.300077240 0.927913660 0.580783860 C22 C 0.783587590 0.688606390 0.573334830 C23 C 1.114955990 0.848542150 0.602482440 C24 C 0.999939500 0.854494520 0.611942290 C25 C 1.175818940 0.935427480 0.590927530 C26 C 1.291801270 1.110106300 0.568237520 C27 C 0.550594310 0.635860060 0.498729270 C28 C 0.776504430 0.782567840 0.804039040 C29 C 1.353023210 1.023151420 0.569294610 N1 N 0.538707790 0.805437580 0.521634090 N2 N 0.718579410 0.922241000 0.764677080 N3 N 1.177522070 1.113759680 0.577806350 H1 H 0.770936250 1.013448030 0.620069350 H2 H 0.498383490 0.872665800 0.520559350 H3 H 0.718458250 1.007911150 0.693863340 H4 H 0.677785320 0.989164800 0.762972720 H5 H 0.920181740 0.677062160 0.702140060 H6 H 0.625619360 0.947629250 0.568449920 H7 H 0.965695810 0.696019560 0.626399980 H8 H 0.955280730 1.106737220 0.597437150 H9 H 0.825245750 0.615414690 0.573862270 H10 H 1.162385300 0.778136140 0.603519990 H11 H 1.135553160 1.180193810 0.576584310 H12 H 1.443349330 1.022712920 0.561549380 H13 H 0.778512810 0.745274520 0.832253000 H14 H 0.518023320 0.576107260 0.480182280 H15 H 0.680718460 0.910775760 0.823998490 H16 H 0.426459980 0.745656370 0.480364650 H17 H 1.329647010 1.181576470 0.559778730 O1 O 0.697779340 0.531550460 0.524530760 O2 O 1.352529110 0.847563830 0.582102960 O3 O 0.882136700 0.651268260 0.773648740 #END data_TH1_01200 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,1/2-z 3 -x,1/2+y,-z 4 1/2-x,-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,1/2+z 7 +x,1/2-y,+z 8 1/2+x,+y,1/2-z _cell_length_a 6.9247 _cell_length_b 42.201 _cell_length_c 28.6619 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.558976140 0.104592370 0.028337360 C2 C 0.166701820 -0.014094060 0.066047450 C3 C 0.262882080 0.165393000 0.125913210 C4 C 0.578134410 0.044770540 0.047973060 C5 C 0.477553870 0.016371190 0.056980740 C6 C 0.465317640 0.204002450 0.187839990 C7 C 0.266208980 0.126693670 0.063830230 C8 C 0.151398540 0.185757470 0.158581040 C9 C 0.274341530 0.015713940 0.056602670 C10 C 0.466138180 0.165468840 0.126023650 C11 C 0.483944720 -0.039241470 0.075232150 C12 C 0.172504070 0.043839490 0.047098460 C13 C 0.474432490 0.114469490 -0.018695140 C14 C 0.570378500 0.146064790 0.094885970 C15 C 0.183339630 0.104010620 0.027436410 C16 C 0.270428220 0.071579280 0.038301030 C17 C 0.477311020 0.131569560 -0.098602650 C18 C 0.474519360 0.071913700 0.038783900 C19 C 0.577968440 0.123032620 -0.057728680 C20 C 0.470301470 0.126996370 0.064300290 C21 C 0.166378570 0.140315430 -0.142482510 C22 C 0.164709580 0.145649000 0.094244810 C23 C 0.172342030 0.122496670 -0.059135790 C24 C 0.270340460 0.114159030 -0.019210880 C25 C 0.274098990 0.131359380 -0.099581970 C26 C 0.483550420 0.148705220 -0.178611670 C27 C 0.269953410 0.205053820 0.189535060 C28 C 0.288833310 -0.041494750 0.075399550 C29 C 0.288434010 0.149003110 -0.181884790 N1 N 0.562350590 0.184923170 0.157229820 N2 N 0.577380020 -0.011342690 0.066355800 N3 N 0.577062390 0.140305100 -0.138457600 H1 H 0.716441300 0.104836470 0.028717190 H2 H 0.707789190 0.184940070 0.157247860 H3 H 0.734980730 0.045024300 0.048349420 H4 H 0.722779570 -0.010817370 0.066611030 H5 H 0.016160150 0.042547890 0.047070090 H6 H 0.727226460 0.146300060 0.095251890 H7 H 0.026112410 0.103767290 0.027060910 H8 H 0.734814800 0.123275290 -0.057337690 H9 H 0.008229700 0.146136760 0.095033020 H10 H 0.015995050 0.122579220 -0.061018950 H11 H 0.722463040 0.140439020 -0.137678220 H12 H 0.218701560 0.155766760 -0.214148010 H13 H 0.219163200 -0.063912410 0.082550000 H14 H 0.197392650 0.220397310 0.214156730 H15 H 0.577037110 -0.059335000 0.082094180 H16 H 0.555786900 0.218161620 0.210552480 H17 H 0.576586670 0.155082470 -0.207504720 O1 O -0.025847520 0.186021280 0.159032320 O2 O -0.010768410 0.140291230 -0.144031150 O3 O -0.010443190 -0.015150370 0.065891640 #END data_TH1_01201 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,1/2-z 3 -x,1/2+y,-z 4 1/2-x,-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,1/2+z 7 +x,1/2-y,+z 8 1/2+x,+y,1/2-z _cell_length_a 13.1206 _cell_length_b 47.7513 _cell_length_c 15.043 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.962687100 0.406865680 0.077168720 C2 C 1.123292240 0.500232300 0.280071220 C3 C 1.081566510 0.338111810 0.231610690 C4 C 0.931752560 0.453936140 0.158336800 C5 C 0.973645650 0.476275930 0.207547770 C6 C 0.956167670 0.294677170 0.289621880 C7 C 1.101148210 0.381765350 0.152316420 C8 C 1.127724410 0.315079080 0.284575370 C9 C 1.078251470 0.476783880 0.228224430 C10 C 0.976947430 0.338142230 0.210923830 C11 C 0.950764690 0.520028470 0.284169730 C12 C 1.140687150 0.454649500 0.199088980 C13 C 1.030120070 0.406782380 -0.005616800 C14 C 0.933992900 0.360089460 0.160641810 C15 C 1.156270600 0.407305520 0.114519660 C16 C 1.099931410 0.432828160 0.151055580 C17 C 1.069362930 0.406453580 -0.161534900 C18 C 0.994760210 0.432574870 0.130735460 C19 C 0.996781910 0.406501660 -0.092412020 C20 C 0.995976000 0.381541130 0.131999010 C21 C 1.251583490 0.406642000 -0.214620570 C22 C 1.142940860 0.360326380 0.201396440 C23 C 1.206041800 0.406975370 -0.052924230 C24 C 1.135311850 0.407021230 0.014625730 C25 C 1.174338390 0.406690100 -0.142286210 C26 C 1.106930990 0.406114530 -0.318006150 C27 C 1.056107160 0.293380200 0.311795040 C28 C 1.050629870 0.521792680 0.306272760 C29 C 1.208913390 0.406331590 -0.304067940 N1 N 0.916739850 0.316252880 0.240752300 N2 N 0.912387120 0.498084280 0.236327790 N3 N 1.038390030 0.406170200 -0.249539440 H1 H 0.881536800 0.406680740 0.061515030 H2 H 0.841901380 0.316316990 0.225871880 H3 H 0.850924220 0.453743290 0.142732530 H4 H 0.837559160 0.497677040 0.221461970 H5 H 1.220887910 0.455657750 0.216097010 H6 H 0.853164920 0.359914090 0.145033760 H7 H 1.237296600 0.407489180 0.130156080 H8 H 0.915944500 0.406315600 -0.107981410 H9 H 1.223184330 0.359687430 0.218431590 H10 H 1.287383910 0.407150550 -0.040316860 H11 H 0.963238810 0.406000980 -0.263159200 H12 H 1.261207850 0.406277840 -0.359644990 H13 H 1.078676350 0.539425480 0.344193310 H14 H 1.084996540 0.276031270 0.350544160 H15 H 0.895661250 0.535840470 0.303029190 H16 H 0.901828210 0.278757180 0.309237440 H17 H 1.073824160 0.405883230 -0.383963990 O1 O 1.218765620 0.314677150 0.303320590 O2 O 1.343450460 0.406836610 -0.199202570 O3 O 1.214302250 0.501052680 0.298794060 #END data_TH1_01202 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 27.7124 _cell_length_b 10.6961 _cell_length_c 57.4896 _cell_angle_alpha 90.0 _cell_angle_beta 157.228 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.345682020 0.892231780 0.361750750 C2 C -0.158361310 1.088347050 0.138544640 C3 C 0.285761600 0.552231760 0.296337910 C4 C 0.194363850 1.076628580 0.287052540 C5 C 0.070571590 1.120904150 0.232469780 C6 C 0.433490160 0.490773590 0.323781190 C7 C 0.235809350 0.695406880 0.305260160 C8 C 0.259845400 0.433488930 0.272265750 C9 C -0.027450660 1.042690590 0.196192750 C10 C 0.382565720 0.632349600 0.332224540 C11 C -0.075530220 1.287810790 0.161012990 C12 C -0.000279500 0.919379410 0.215133460 C13 C 0.362545800 0.845685520 0.394170040 C14 C 0.406322430 0.744710950 0.354819030 C15 C 0.166182710 0.745780910 0.295514870 C16 C 0.120484600 0.876004950 0.268391140 C17 C 0.461682160 0.823573000 0.475458140 C18 C 0.218059930 0.955520770 0.304402920 C19 C 0.460073750 0.874632140 0.452133540 C20 C 0.333316470 0.775025530 0.341249040 C21 C 0.365868630 0.689807560 0.464233080 C22 C 0.212761290 0.585775680 0.283248890 C23 C 0.266773240 0.716364760 0.381047790 C24 C 0.265051790 0.766107690 0.358209090 C25 C 0.365176590 0.744205090 0.440122340 C26 C 0.562575540 0.802717640 0.557456880 C27 C 0.341943510 0.409646190 0.289047670 C28 C -0.173993970 1.217510840 0.124066350 C29 C 0.472770000 0.725831280 0.525887600 N1 N 0.454246090 0.599091370 0.345027850 N2 N 0.043543450 1.242200820 0.213706530 N3 N 0.558406330 0.850794180 0.533580130 H1 H 0.420926380 0.953621850 0.389515090 H2 H 0.523464610 0.656556540 0.370715150 H3 H 0.269339960 1.137745400 0.314720440 H4 H 0.113824590 1.297999310 0.239732600 H5 H -0.077805020 0.861526200 0.186193890 H6 H 0.481261270 0.805889150 0.382476090 H7 H 0.091050370 0.684481020 0.267789940 H8 H 0.535012450 0.935777740 0.479778330 H9 H 0.138964460 0.522094770 0.255505680 H10 H 0.193912280 0.654964310 0.355005840 H11 H 0.627361910 0.907604640 0.558784200 H12 H 0.478725280 0.689295610 0.546041310 H13 H -0.267113480 1.256292660 0.082666200 H14 H 0.327851740 0.324700100 0.272923660 H15 H -0.085317100 1.383924490 0.151016150 H16 H 0.495386220 0.474653770 0.336709920 H17 H 0.642662730 0.830510750 0.603298420 O1 O 0.175855620 0.362407320 0.240885990 O2 O 0.282616940 0.620385840 0.434142950 O3 O -0.245116500 1.021589610 0.106278300 #END data_TH1_01203 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,-z _cell_length_a 11.419 _cell_length_b 12.7809 _cell_length_c 30.213 _cell_angle_alpha 90.0 _cell_angle_beta 19.1039 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.166465750 0.822124240 0.333422320 C2 C -0.860071430 1.037508200 0.811481890 C3 C 1.135323360 0.978468710 0.028019210 C4 C -0.353869110 0.813178250 0.575742970 C5 C -0.599394470 0.868354660 0.690089170 C6 C 1.740992410 0.866220260 -0.162897180 C7 C 0.523213310 0.979252280 0.220971830 C8 C 1.460076780 1.037503830 -0.074359860 C9 C -0.602381920 0.978473200 0.691475150 C10 C 1.131566820 0.868350540 0.029209580 C11 C -1.082851300 0.866224610 0.915273110 C12 C -0.356503400 1.032975670 0.576965050 C13 C 0.092898400 0.868660280 0.314020800 C14 C 0.822138360 0.813175470 0.126750180 C15 C 0.166467200 1.025662280 0.333418240 C16 C -0.116668470 0.979254280 0.465271450 C17 C -0.032475760 0.868339280 0.280842440 C18 C -0.116512170 0.868667400 0.465199720 C19 C 0.031265010 0.813168410 0.297715430 C20 C 0.523008230 0.868665940 0.221039810 C21 C -0.100145850 1.037486130 0.262930960 C22 C 0.825466940 1.032972520 0.125690900 C23 C 0.030578880 1.032963170 0.297533490 C24 C 0.092858210 0.979247620 0.314007630 C25 C -0.033253670 0.978457040 0.280638940 C26 C -0.157953190 0.866198680 0.247589430 C27 C 1.762374670 0.971987760 -0.169644980 C28 C -1.099824950 0.971992250 0.923172000 C29 C -0.162353370 0.971965670 0.246422740 N1 N 1.436898560 0.814927910 -0.067034280 N2 N -0.841624840 0.814931820 0.802914380 N3 N -0.095339300 0.814910520 0.264180930 H1 H 0.166475360 0.736801950 0.333422020 H2 H 1.433615770 0.736136080 -0.065995720 H3 H -0.353761600 0.728190980 0.575698900 H4 H -0.838998590 0.736140010 0.801698460 H5 H -0.365615100 1.117715460 0.581210810 H6 H 0.822024210 0.728188140 0.126789010 H7 H 0.166475430 1.110855550 0.333415040 H8 H 0.031316580 0.728181140 0.297710960 H9 H 0.836985560 1.117712270 0.122053190 H10 H 0.028233810 1.117702840 0.296896960 H11 H -0.094655660 0.736118710 0.264357650 H12 H -0.212652140 1.010247420 0.233073240 H13 H -1.293723570 1.010277400 1.013489160 H14 H 2.006812440 1.010271900 -0.246698030 H15 H -1.258738840 0.816267490 0.997203240 H16 H 1.962724050 0.816262750 -0.232787900 H17 H -0.203587970 0.816238310 0.235483170 O1 O 1.468638150 1.133508070 -0.077051640 O2 O -0.101811590 1.133490050 0.262421440 O3 O -0.866820650 1.133512400 0.814639570 #END data_TH1_01204 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,-y,1/2-z 3 -x,1/2+y,1/2-z 4 1/2-x,1/2-y,+z 5 -x,-y,-z 6 1/2-x,+y,1/2+z 7 +x,1/2-y,1/2+z 8 1/2+x,1/2+y,-z _cell_length_a 16.3143 _cell_length_b 30.5155 _cell_length_c 13.6902 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.051447520 0.853603290 0.792616180 C2 C 0.243279930 0.983614650 0.584734240 C3 C 0.142830310 0.735939640 0.656071680 C4 C 0.147676490 0.921070690 0.797457210 C5 C 0.193598630 0.952118330 0.744320310 C6 C 0.198169890 0.665169110 0.766640330 C7 C 0.085951840 0.808957480 0.649443910 C8 C 0.173498520 0.696411070 0.604116960 C9 C 0.195081450 0.951044030 0.641553460 C10 C 0.141553040 0.737848840 0.758781870 C11 C 0.283129440 1.014724580 0.743050890 C12 C 0.150030850 0.918495930 0.592356350 C13 C -0.033683920 0.858896430 0.747667320 C14 C 0.112327820 0.775497330 0.807282420 C15 C 0.053177750 0.850903150 0.602704000 C16 C 0.105179030 0.888165700 0.644097340 C17 C -0.179656070 0.868965540 0.745360320 C18 C 0.104208450 0.889612370 0.747282020 C19 C -0.105906180 0.864580650 0.798163020 C20 C 0.084995310 0.810449000 0.752625090 C21 C -0.257005700 0.872154190 0.586130120 C22 C 0.114494140 0.772184150 0.602231630 C23 C -0.104830220 0.861720340 0.593068210 C24 C -0.032791780 0.857432650 0.644482410 C25 C -0.179617760 0.867567550 0.642598300 C26 C -0.325851350 0.879063910 0.744748020 C27 C 0.201045540 0.661214670 0.668159310 C28 C 0.287162860 1.015518250 0.644249410 C29 C -0.330076030 0.878014090 0.645970110 N1 N 0.169480790 0.702129920 0.811569560 N2 N 0.238009200 0.984180870 0.792534910 N3 N -0.253349440 0.874719100 0.793904830 H1 H 0.050725420 0.854734050 0.872226690 H2 H 0.168510310 0.703566930 0.885055090 H3 H 0.146942490 0.922184440 0.876755820 H4 H 0.236864010 0.984886520 0.866069810 H5 H 0.152444840 0.918551470 0.513228150 H6 H 0.111597300 0.776638420 0.886579210 H7 H 0.053904330 0.849772120 0.523214090 H8 H -0.106604810 0.865702570 0.877461510 H9 H 0.116275180 0.769685460 0.523275640 H10 H -0.106866900 0.860783530 0.513952400 H11 H -0.253233590 0.875709030 0.867436030 H12 H -0.388382230 0.881541630 0.609204690 H13 H 0.323410750 1.040108630 0.607221120 H14 H 0.224088390 0.631544040 0.634792860 H15 H 0.315292220 1.038154230 0.788478830 H16 H 0.218358500 0.639378220 0.815389520 H17 H -0.379463780 0.883388070 0.790414460 O1 O 0.175126230 0.694116710 0.514622380 O2 O -0.258252840 0.871009890 0.496517270 O3 O 0.245375200 0.983215810 0.495111870 #END data_TH1_01205 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,1/2+y,1/2-z 4 1/2-x,-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,1/2-y,1/2+z 8 1/2+x,+y,1/2-z _cell_length_a 23.254 _cell_length_b 16.332 _cell_length_c 15.922 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.799861270 0.399215300 0.151039240 C2 C 0.903095730 0.381229490 0.482097680 C3 C 0.886586560 0.613040480 0.054827520 C4 C 0.852283000 0.314066830 0.264920760 C5 C 0.876977530 0.312120570 0.345775940 C6 C 0.940971600 0.611546930 -0.101183500 C7 C 0.831720080 0.542032520 0.161066760 C8 C 0.915637820 0.688982840 0.025601120 C9 C 0.877184380 0.382547000 0.396724720 C10 C 0.886345100 0.541719390 0.005206340 C11 C 0.925726420 0.236977160 0.454421900 C12 C 0.852367940 0.455144990 0.365862320 C13 C 0.739347490 0.430692510 0.169801230 C14 C 0.858654740 0.470053870 0.033541390 C15 C 0.799695270 0.530229460 0.243960680 C16 C 0.828248680 0.457159000 0.286962420 C17 C 0.636138160 0.433108430 0.165381470 C18 C 0.828322060 0.386000150 0.236440170 C19 C 0.688660440 0.396261620 0.142368110 C20 C 0.831793680 0.470825680 0.110616480 C21 C 0.580292480 0.543401050 0.240295830 C22 C 0.858765940 0.611923840 0.133307890 C23 C 0.687920670 0.537753290 0.242689420 C24 C 0.739223410 0.501876690 0.220286350 C25 C 0.635413370 0.504004620 0.215628820 C26 C 0.532785450 0.434366510 0.160110600 C27 C 0.942794660 0.682127110 -0.056597900 C28 C 0.927344990 0.302469170 0.506554990 C29 C 0.529076340 0.502539070 0.208246540 N1 N 0.913761250 0.543002950 -0.071997220 N2 N 0.901443430 0.240770790 0.376309160 N3 N 0.584398120 0.400038520 0.138837420 H1 H 0.799933310 0.344295600 0.112085640 H2 H 0.913534280 0.491901910 -0.107399550 H3 H 0.852347230 0.259377300 0.226098540 H4 H 0.901250470 0.190453160 0.339744810 H5 H 0.853221590 0.508299400 0.406615890 H6 H 0.858715570 0.415335300 -0.005237870 H7 H 0.799627610 0.585067670 0.282853080 H8 H 0.688747430 0.341560330 0.103563440 H9 H 0.859722590 0.667816350 0.169999980 H10 H 0.685902760 0.592351280 0.281290740 H11 H 0.585018120 0.349308590 0.102887710 H12 H 0.487590420 0.528241550 0.223995470 H13 H 0.946869630 0.297524070 0.567999150 H14 H 0.964674110 0.735327290 -0.081402070 H15 H 0.943507770 0.177980250 0.471497010 H16 H 0.960891920 0.605293950 -0.162344020 H17 H 0.495220380 0.403169710 0.135735760 O1 O 0.916337830 0.751777300 0.067952330 O2 O 0.578758090 0.605247910 0.284044020 O3 O 0.903717810 0.441992160 0.527462650 #END data_TH1_01206 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 10.7959 _cell_length_b 19.9768 _cell_length_c 13.32 _cell_angle_alpha 90.0 _cell_angle_beta 74.6497 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.723831620 0.306383170 0.107627240 C2 C 1.261744090 0.253538230 -0.088593360 C3 C 0.657958160 0.468002570 -0.086762740 C4 C 0.903748780 0.221513020 0.026241720 C5 C 1.035285560 0.210671910 -0.021260830 C6 C 0.451911820 0.465778990 -0.176155200 C7 C 0.777748700 0.414849120 0.020807060 C8 C 0.641071840 0.525440770 -0.152912180 C9 C 1.122812260 0.264361240 -0.038575370 C10 C 0.572237460 0.413522410 -0.069264570 C11 C 1.207346010 0.134839960 -0.097907640 C12 C 1.077263180 0.329189500 -0.007801790 C13 C 0.728110040 0.341848870 0.208261910 C14 C 0.589162420 0.359326150 -0.006384940 C15 C 0.883634500 0.406471400 0.076488160 C16 C 0.948916010 0.339864930 0.038567400 C17 C 0.672756790 0.363184950 0.392203840 C18 C 0.862034150 0.285509340 0.055512720 C19 C 0.657458720 0.325125750 0.307143540 C20 C 0.690965830 0.360450680 0.037758450 C21 C 0.775817240 0.457962980 0.465583020 C22 C 0.761076210 0.467703350 -0.040583180 C23 C 0.829727790 0.433324010 0.274516140 C24 C 0.814916830 0.396236390 0.191403640 C25 C 0.758876030 0.417465850 0.376488540 C26 C 0.615877780 0.383665090 0.576680950 C27 C 0.530783460 0.519662010 -0.196085520 C28 C 1.296480920 0.184227020 -0.116779680 C29 C 0.696984010 0.436429640 0.566954720 N1 N 0.470850900 0.413956830 -0.114816960 N2 N 1.080387000 0.146932440 -0.051650710 N3 N 0.603151220 0.347700880 0.492642160 H1 H 0.656842250 0.264426950 0.120676120 H2 H 0.409631040 0.374923430 -0.102190430 H3 H 0.836989290 0.179735870 0.039250820 H4 H 1.017588190 0.108590840 -0.039191640 H5 H 1.147072520 0.369448680 -0.022223820 H6 H 0.522460270 0.317523750 0.006634180 H7 H 0.950521420 0.448364780 0.063451150 H8 H 0.590734130 0.283333900 0.320113620 H9 H 0.825359290 0.510383240 -0.055562150 H10 H 0.895212760 0.475402510 0.265023770 H11 H 0.541583990 0.308840980 0.503706070 H12 H 0.704892450 0.463894480 0.634958520 H13 H 1.396222470 0.173058030 -0.153516900 H14 H 0.513251000 0.559867610 -0.244948290 H15 H 1.231334450 0.083064410 -0.118278560 H16 H 0.369522780 0.460605040 -0.207530520 H17 H 0.556562870 0.366934710 0.651327310 O1 O 0.714789960 0.573395000 -0.169125200 O2 O 0.850387110 0.505487590 0.453487990 O3 O 1.339562140 0.299696430 -0.104390450 #END data_TH1_01207 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,+y,1/2-z 4 1/2-x,1/2-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,-y,1/2+z 8 1/2+x,1/2+y,1/2-z _cell_length_a 25.1294 _cell_length_b 18.0424 _cell_length_c 13.561 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.800037140 0.870277000 0.003035100 C2 C 0.896049880 1.101332050 -0.235156440 C3 C 0.871662360 0.677795370 -0.131101780 C4 C 0.851819790 0.994164200 -0.006889560 C5 C 0.874692980 1.049219230 -0.067295180 C6 C 0.921978970 0.569502350 -0.017965770 C7 C 0.823788860 0.793698040 -0.139755040 C8 C 0.895483520 0.612893830 -0.182281270 C9 C 0.872078490 1.043615320 -0.170703450 C10 C 0.874280220 0.684819460 -0.027847750 C11 C 0.922686690 1.163983680 -0.082321330 C12 C 0.846278350 0.982191350 -0.213176920 C13 C 0.742890860 0.868048880 -0.035270260 C14 C 0.851546300 0.746594470 0.019909950 C15 C 0.794664950 0.858611400 -0.187906480 C16 C 0.823933510 0.928402990 -0.154336970 C17 C 0.647467300 0.868778780 -0.025833320 C18 C 0.826835870 0.934703690 -0.050588390 C19 C 0.697446260 0.871580310 0.021277900 C20 C 0.826693310 0.800075330 -0.036015460 C21 C 0.591493060 0.859468350 -0.179581040 C22 C 0.845997870 0.733364850 -0.186240470 C23 C 0.691126780 0.858988280 -0.184864880 C24 C 0.739940690 0.861710870 -0.139010620 C25 C 0.643973750 0.862473420 -0.129080140 C26 C 0.551957430 0.869598570 -0.014674890 C27 C 0.920852180 0.559388430 -0.116910160 C28 C 0.921571930 1.161945180 -0.182140250 C29 C 0.545815970 0.863561620 -0.113575550 N1 N 0.899564300 0.630045590 0.026217930 N2 N 0.900119820 1.109720780 -0.025708190 N3 N 0.600995910 0.872189270 0.028873540 H1 H 0.802291360 0.875165630 0.083076980 H2 H 0.901390100 0.635183940 0.100090730 H3 H 0.854057640 0.999010980 0.072841200 H4 H 0.901946100 1.113615670 0.048299000 H5 H 0.844948970 0.979496370 -0.292993720 H6 H 0.853782170 0.751487370 0.099635990 H7 H 0.792418010 0.853727470 -0.267827400 H8 H 0.699705600 0.876444640 0.101004670 H9 H 0.844655500 0.726324630 -0.265586130 H10 H 0.687088090 0.854140350 -0.264187220 H11 H 0.603589360 0.876699390 0.102740150 H12 H 0.506474450 0.861640990 -0.145817330 H13 H 0.939792240 1.205731480 -0.224884530 H14 H 0.938951780 0.510892380 -0.149663060 H15 H 0.941450920 1.208556620 -0.041650290 H16 H 0.940636380 0.530365750 0.031767740 H17 H 0.518503870 0.872711220 0.035523410 O1 O 0.893629060 0.605772590 -0.272234590 O2 O 0.587612210 0.853954320 -0.269512240 O3 O 0.894203650 1.097435220 -0.325459190 #END data_TH1_01208 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 24.177 _cell_length_b 13.3217 _cell_length_c 11.7287 _cell_angle_alpha 90.0 _cell_angle_beta 45.2978 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.751094340 0.663121050 0.496975300 C2 C 0.445098620 0.590858410 0.748938370 C3 C 0.891283690 0.630223850 -0.009108330 C4 C 0.607965700 0.719584360 0.678602090 C5 C 0.534403330 0.699421180 0.737191760 C6 C 1.000208710 0.775152980 -0.229643470 C7 C 0.792617640 0.572548150 0.265185850 C8 C 0.937609870 0.613959090 -0.181762010 C9 C 0.522416060 0.612912810 0.687956160 C10 C 0.901838210 0.716666600 0.042831310 C11 C 0.400763180 0.747057530 0.903097780 C12 C 0.584955980 0.546604230 0.579187520 C13 C 0.767291090 0.566324360 0.539169100 C14 C 0.857594800 0.731308180 0.206852440 C15 C 0.730461670 0.502706440 0.404081340 C16 C 0.656793670 0.566164280 0.521873580 C17 C 0.803054620 0.463975500 0.647500400 C18 C 0.668047960 0.653305320 0.572291960 C19 C 0.790478500 0.559625620 0.617675510 C20 C 0.803793830 0.659687320 0.315747710 C21 C 0.805194100 0.275285930 0.628695640 C22 C 0.835854510 0.558381810 0.105049480 C23 C 0.768390470 0.385841340 0.517952300 C24 C 0.756092600 0.479133370 0.488732910 C25 C 0.792110230 0.376557010 0.597911610 C26 C 0.839068470 0.362917020 0.756785070 C27 C 0.992935130 0.693780330 -0.287505090 C28 C 0.385345840 0.665305740 0.860620540 C29 C 0.829601060 0.275957280 0.712310940 N1 N 0.956427840 0.787236730 -0.069790840 N2 N 0.472753020 0.764550030 0.844212800 N3 N 0.826407000 0.454605830 0.726148550 H1 H 0.759744170 0.730368670 0.535910590 H2 H 0.963884540 0.849031960 -0.032359530 H3 H 0.616607270 0.786560910 0.717349760 H4 H 0.481462800 0.826406140 0.879272620 H5 H 0.573840530 0.480688330 0.543619090 H6 H 0.866190660 0.798280430 0.245690310 H7 H 0.721826140 0.435564830 0.365195400 H8 H 0.799094180 0.626624410 0.656432620 H9 H 0.829123570 0.492662890 0.061210240 H10 H 0.760479740 0.317118140 0.481311580 H11 H 0.834203700 0.517256610 0.761522650 H12 H 0.840084530 0.204575930 0.738269170 H13 H 0.327776500 0.653569050 0.909294180 H14 H 1.028422970 0.686393550 -0.414656580 H15 H 0.357125400 0.803155940 0.985899560 H16 H 1.040982180 0.835199700 -0.306336230 H17 H 0.857162230 0.364908180 0.818986550 O1 O 0.929250030 0.539104030 -0.229425310 O2 O 0.795988340 0.198175220 0.586365370 O3 O 0.433485780 0.515855730 0.707414030 #END data_TH1_01209 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 56.5347 _cell_length_b 14.8127 _cell_length_c 13.8382 _cell_angle_alpha 90.0 _cell_angle_beta 60.038 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.169747550 1.000093460 0.122526940 C2 C 0.220638980 1.298516820 -0.184165750 C3 C 0.207876770 0.776549160 -0.102601230 C4 C 0.196206600 1.151361580 0.074787190 C5 C 0.208361040 1.222739790 -0.001911930 C6 C 0.232892860 0.636808150 -0.051848350 C7 C 0.183230560 0.917780700 -0.051164510 C8 C 0.220613920 0.701614630 -0.184094960 C9 C 0.207891420 1.223604140 -0.102646640 C10 C 0.208347360 0.777420420 -0.001868920 C11 C 0.232932800 1.363301800 -0.051953600 C12 C 0.195103810 1.152121460 -0.125929910 C13 C 0.140764420 1.000088500 0.140879390 C14 C 0.196200860 0.848815920 0.074808840 C15 C 0.168603020 1.000087930 -0.063081230 C16 C 0.183231550 1.082398540 -0.051172250 C17 C 0.091748960 1.000036030 0.244917300 C18 C 0.183844940 1.082355570 0.049690800 C19 C 0.116982200 1.000065710 0.242478480 C20 C 0.183845000 0.917831390 0.049695820 C21 C 0.064340600 1.000003130 0.146667590 C22 C 0.195095160 0.848039860 -0.125901710 C23 C 0.115480090 1.000061220 0.042609030 C24 C 0.140126470 1.000085430 0.040067850 C25 C 0.090828200 1.000034610 0.145138160 C26 C 0.042674760 0.999964690 0.350760560 C27 C 0.233155430 0.631869670 -0.150113110 C28 C 0.233197170 1.368232000 -0.150222490 C29 C 0.040359420 0.999959980 0.257952320 N1 N 0.220941690 0.706974300 0.020829130 N2 N 0.220965960 1.293167480 0.020760700 N3 N 0.067455730 1.000000490 0.345692050 H1 H 0.170228470 1.000093920 0.200330690 H2 H 0.221254030 0.707734680 0.092956760 H3 H 0.196681780 1.151334300 0.152293590 H4 H 0.221279210 1.292408290 0.092886400 H5 H 0.195092110 1.154769750 -0.204188710 H6 H 0.196675000 0.848844970 0.152317520 H7 H 0.168124840 1.000084200 -0.140771570 H8 H 0.117468400 1.000060080 0.319961550 H9 H 0.195079160 0.845377920 -0.204151250 H10 H 0.114077990 1.000052310 -0.032706820 H11 H 0.068162710 1.000000560 0.416984450 H12 H 0.020455960 0.999922800 0.264713000 H13 H 0.242834410 1.424607390 -0.205989230 H14 H 0.242780890 0.575470060 -0.205851420 H15 H 0.242151650 1.414443070 -0.025315580 H16 H 0.242102400 0.585651040 -0.025187930 H17 H 0.025095460 0.999934660 0.434121090 O1 O 0.220423960 0.699640280 -0.272382560 O2 O 0.063108950 0.999973270 0.060584970 O3 O 0.220451490 1.300482930 -0.272458650 #END data_TH1_01210 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 1/2-x,1/2+y,-z 4 -x,-y,+z _cell_length_a 24.1484 _cell_length_b 11.3488 _cell_length_c 12.1597 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.559907640 0.240696640 0.947200690 C2 C 0.760721370 0.082822850 0.731053630 C3 C 0.458209520 0.311108580 0.663037590 C4 C 0.637425090 0.084438850 0.927242770 C5 C 0.686208160 0.049031700 0.872760730 C6 C 0.351486140 0.219597890 0.644683000 C7 C 0.542919030 0.330871020 0.767038890 C8 C 0.425482410 0.339010950 0.562774530 C9 C 0.709290720 0.119248460 0.789081540 C10 C 0.436101600 0.240144280 0.747203480 C11 C 0.759505520 -0.092241600 0.849472520 C12 C 0.682990970 0.225542310 0.760380960 C13 C 0.575560610 0.363808560 0.987384880 C14 C 0.467504380 0.214267340 0.841931000 C15 C 0.601730630 0.372065920 0.792806430 C16 C 0.635374980 0.260237360 0.813463010 C17 C 0.585863430 0.522468980 1.116439870 C18 C 0.612627550 0.188908530 0.897358170 C19 C 0.569255700 0.406082640 1.092795570 C20 C 0.520224080 0.259498950 0.850957300 C21 C 0.626216340 0.717390530 1.057659580 C22 C 0.512208150 0.356039020 0.674643960 C23 C 0.614476440 0.548806430 0.926769750 C24 C 0.598287470 0.435236980 0.903540860 C25 C 0.608555290 0.594518670 1.033702770 C26 C 0.595796380 0.680186690 1.247051110 C27 C 0.370265360 0.287202710 0.560807590 C28 C 0.783827030 -0.028876720 0.768375670 C29 C 0.617893360 0.754028260 1.171342830 N1 N 0.382950260 0.196050680 0.735547840 N2 N 0.712174710 -0.055540250 0.900809060 N3 N 0.580081280 0.567698530 1.221594590 H1 H 0.542374310 0.185624270 1.011918570 H2 H 0.367213710 0.145294440 0.795872960 H3 H 0.619945860 0.029607120 0.991708840 H4 H 0.695584510 -0.105647480 0.960703160 H5 H 0.701793380 0.277592260 0.695627370 H6 H 0.450056990 0.159414790 0.906415760 H7 H 0.619235180 0.427049930 0.728180230 H8 H 0.551786300 0.351205890 1.157238780 H9 H 0.528029040 0.410381330 0.608404010 H10 H 0.632081400 0.606502170 0.864921050 H11 H 0.563833990 0.515989700 1.280668090 H12 H 0.629915750 0.842553390 1.194038110 H13 H 0.821266980 -0.060283550 0.729340390 H14 H 0.344368790 0.304221190 0.489997350 H15 H 0.776066450 -0.175391870 0.878300440 H16 H 0.310594220 0.180370120 0.644683760 H17 H 0.589301670 0.705832060 1.331879730 O1 O 0.444027740 0.400687020 0.488474650 O2 O 0.646074680 0.781607780 0.986646100 O3 O 0.781479290 0.142800160 0.657858620 #END data_TH1_01211 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 31.7553 _cell_length_b 17.183 _cell_length_c 18.9975 _cell_angle_alpha 90.0 _cell_angle_beta 29.5547 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.231262210 0.616698250 0.686948960 C2 C 0.363242100 0.931189560 0.515961020 C3 C -0.021042850 0.651876710 1.139112710 C4 C 0.305220800 0.734563670 0.520232480 C5 C 0.336565220 0.811077570 0.481818500 C6 C -0.166218900 0.600015910 1.279479520 C7 C 0.132406500 0.664673260 0.920910940 C8 C -0.106002230 0.665985430 1.295163760 C9 C 0.330408700 0.850495630 0.555517270 C10 C -0.013523460 0.613231710 1.063149750 C11 C 0.404885300 0.922816520 0.331119150 C12 C 0.292458390 0.812476480 0.668365400 C13 C 0.277966910 0.574533530 0.678442350 C14 C 0.067367790 0.600156380 0.915188290 C15 C 0.219098770 0.688281190 0.824877770 C16 C 0.261828110 0.737801330 0.706009300 C17 C 0.362404130 0.474508460 0.609947680 C18 C 0.268415190 0.698871050 0.631117660 C19 C 0.322779640 0.505906630 0.607274620 C20 C 0.139065380 0.625786910 0.845898890 C21 C 0.397860860 0.480068330 0.687718200 C22 C 0.053402870 0.677380830 1.065322010 C23 C 0.310104510 0.582665190 0.755846810 C24 C 0.271385880 0.613393530 0.753360190 C25 C 0.356344320 0.512622310 0.684147120 C26 C 0.447054110 0.373694430 0.540148420 C27 C -0.177897170 0.636768240 1.358792180 C28 C 0.400962770 0.963956330 0.397551080 C29 C 0.443696710 0.407384900 0.609425390 N1 N -0.086900290 0.588202590 1.136056750 N2 N 0.373925980 0.848647840 0.370832910 N3 N 0.407944130 0.405583770 0.539498230 H1 H 0.236357630 0.586692490 0.629133830 H2 H -0.081370330 0.560562470 1.081490870 H3 H 0.310281050 0.704655540 0.462675200 H4 H 0.378259650 0.820334600 0.318252090 H5 H 0.288677350 0.844403510 0.722977640 H6 H 0.072474150 0.570271130 0.857555950 H7 H 0.214005040 0.718244220 0.882612530 H8 H 0.327837910 0.476030600 0.549704450 H9 H 0.045454310 0.706940220 1.126860610 H10 H 0.306630120 0.610578400 0.811989200 H11 H 0.412196350 0.378410120 0.486475190 H12 H 0.475304370 0.380711040 0.607962830 H13 H 0.426021900 1.022541830 0.363634810 H14 H -0.241482020 0.645233310 1.472083710 H15 H 0.432676710 0.946177910 0.242965870 H16 H -0.218838990 0.577915970 1.324860940 H17 H 0.480789180 0.319713670 0.481430600 O1 O -0.113892500 0.699586590 1.363283510 O2 O 0.393294260 0.512410370 0.751846820 O3 O 0.358445570 0.966546140 0.578940030 #END data_TH1_01212 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,1/2+y,1/2-z 4 1/2-x,-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,1/2-y,1/2+z 8 1/2+x,+y,1/2-z _cell_length_a 21.1532 _cell_length_b 20.3694 _cell_length_c 13.7927 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.080802420 0.621548700 0.618742840 C2 C 0.222451060 0.553013420 0.273256000 C3 C 0.027486060 0.819985760 0.546275550 C4 C 0.101043680 0.540823790 0.477028400 C5 C 0.136518550 0.525856790 0.393350300 C6 C -0.097501040 0.862286770 0.560357350 C7 C 0.104625240 0.733375570 0.563894490 C8 C 0.012514040 0.889081750 0.520131130 C9 C 0.184725230 0.568283780 0.361388700 C10 C -0.020111010 0.776582010 0.577516470 C11 C 0.158003890 0.453258230 0.259855030 C12 C 0.197107040 0.626002240 0.414143720 C13 C 0.132721950 0.631046440 0.694440120 C14 C -0.005372850 0.711165160 0.602138070 C15 C 0.169645770 0.700788420 0.561184720 C16 C 0.162529990 0.640690840 0.495827620 C17 C 0.186507030 0.616237420 0.846197290 C18 C 0.114252490 0.597661440 0.527145410 C19 C 0.135007260 0.602224080 0.784682970 C20 C 0.056379770 0.690293950 0.595170160 C21 C 0.289445120 0.674162480 0.880227030 C22 C 0.090153290 0.797207360 0.539897570 C23 C 0.231240050 0.687712000 0.723350520 C24 C 0.181010460 0.674094570 0.663217160 C25 C 0.234905310 0.659016140 0.815989570 C26 C 0.239567140 0.600709970 0.998690290 C27 C -0.054013640 0.906499550 0.529835950 C28 C 0.204960740 0.491915170 0.225247760 C29 C 0.287626790 0.641370830 0.974104390 N1 N -0.081739460 0.799138790 0.583717400 N2 N 0.124431300 0.469099610 0.341272640 N3 N 0.190238050 0.588075510 0.937407040 H1 H 0.043557740 0.588333150 0.642868190 H2 H -0.115721130 0.767998070 0.606089670 H3 H 0.063939730 0.507753110 0.501082410 H4 H 0.089914110 0.438814740 0.364270340 H5 H 0.234516380 0.657639560 0.387646420 H6 H -0.042455860 0.678062410 0.626172040 H7 H 0.206830790 0.733956190 0.537091000 H8 H 0.097898800 0.569144530 0.808693940 H9 H 0.125699460 0.831833240 0.515609160 H10 H 0.269244820 0.720428010 0.702253410 H11 H 0.155554630 0.557481320 0.958872810 H12 H 0.325990810 0.650384870 1.024203100 H13 H 0.230659920 0.478035490 0.160630950 H14 H -0.067971000 0.956112350 0.511884030 H15 H 0.144350310 0.407698630 0.225186650 H16 H -0.147128430 0.874321930 0.568014330 H17 H 0.237403890 0.575916360 1.068085630 O1 O 0.053340810 0.927672480 0.492715100 O2 O 0.332102110 0.711345590 0.855229780 O3 O 0.264661160 0.589386280 0.244203080 #END data_TH1_01213 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,+y,1/2-z 4 1/2-x,1/2-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,-y,1/2+z 8 1/2+x,1/2+y,1/2-z _cell_length_a 19.7783 _cell_length_b 24.1864 _cell_length_c 13.42 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.848759870 0.818356100 0.423143980 C2 C 1.065262780 0.950477010 0.591201240 C3 C 0.679172000 0.885869650 0.584558830 C4 C 0.952750470 0.881711520 0.396343110 C5 C 1.004712080 0.913429910 0.440009190 C6 C 0.562932610 0.921652230 0.486384740 C7 C 0.791163000 0.846266450 0.576968150 C8 C 0.622649040 0.908689670 0.644950700 C9 C 1.010672580 0.917158410 0.544304610 C10 C 0.674498230 0.882264460 0.480107320 C11 C 1.101637920 0.972530830 0.420963300 C12 C 0.963980320 0.888753830 0.604633880 C13 C 0.859444420 0.762080950 0.472373420 C14 C 0.728405350 0.860545170 0.423584780 C15 C 0.858669250 0.824580170 0.616112350 C16 C 0.913231870 0.857778990 0.562146550 C17 C 0.873762620 0.663597740 0.480794210 C18 C 0.907816260 0.854377140 0.457308060 C19 C 0.863789610 0.711979940 0.424051890 C20 C 0.785816550 0.842873260 0.472121550 C21 C 0.889734390 0.615618800 0.645866730 C22 C 0.738497070 0.867474220 0.632014030 C23 C 0.874569600 0.718166490 0.632480010 C24 C 0.864833110 0.765430300 0.577220880 C25 C 0.879213360 0.666359410 0.585247090 C26 C 0.887998430 0.564918980 0.487503860 C27 C 0.564170680 0.926263680 0.586951680 C28 C 1.110193400 0.977835890 0.520641430 C29 C 0.893650920 0.564696670 0.588084670 N1 N 0.616053530 0.900401980 0.433615340 N2 N 1.050726420 0.941438890 0.380829900 N3 N 0.878345270 0.612555650 0.434518640 H1 H 0.844604180 0.815749170 0.342252400 H2 H 0.612818090 0.897782990 0.358870120 H3 H 0.948591660 0.879105150 0.315772350 H4 H 1.046363910 0.938715520 0.306221360 H5 H 0.969935130 0.892464190 0.684651800 H6 H 0.724288610 0.857940630 0.343009050 H7 H 0.862815650 0.827186940 0.696881540 H8 H 0.859643620 0.709397220 0.343477210 H9 H 0.740515450 0.870804640 0.712510830 H10 H 0.878961710 0.718897900 0.712984450 H11 H 0.874430330 0.610676280 0.359771690 H12 H 0.901260830 0.526313590 0.627884340 H13 H 1.150973210 1.002741110 0.550109120 H14 H 0.521327850 0.943259700 0.626575540 H15 H 1.134506740 0.992534190 0.367405370 H16 H 0.519946810 0.934483970 0.442039710 H17 H 0.890779750 0.527510010 0.443318150 O1 O 0.625758370 0.912190400 0.736084780 O2 O 0.894591040 0.617162870 0.737010730 O3 O 1.071293350 0.954258250 0.681980010 #END data_TH1_01214 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,-z 5 -x,-y,-z 6 +x,-y,+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,+z _cell_length_a 44.7463 _cell_length_b 29.5019 _cell_length_c 6.9223 _cell_angle_alpha 90.0 _cell_angle_beta 112.4655 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.356810790 1.222581530 0.204386970 C2 C 0.235564910 1.185730810 0.295634320 C3 C 0.418746030 1.127503370 0.652799640 C4 C 0.295756300 1.203567440 0.033561470 C5 C 0.266742760 1.194759670 0.062110250 C6 C 0.458179770 1.067468710 0.547214760 C7 C 0.379275300 1.187851650 0.552462890 C8 C 0.439487250 1.095662010 0.815296790 C9 C 0.266018120 1.194967680 0.263599800 C10 C 0.418877410 1.127555850 0.449798990 C11 C 0.209981170 1.177077080 -0.085279810 C12 C 0.294698630 1.204098880 0.436718680 C13 C 0.366886430 1.268200370 0.314594930 C14 C 0.399113850 1.157904160 0.296950430 C15 C 0.356117570 1.223161870 0.578444220 C16 C 0.323038290 1.212700820 0.409153300 C17 C 0.384369320 1.345821060 0.356173940 C18 C 0.323433640 1.212391940 0.205966710 C19 C 0.375668030 1.306196970 0.233340000 C20 C 0.379638290 1.187555260 0.349194860 C21 C 0.393229080 1.388199880 0.689788710 C22 C 0.398581910 1.158208350 0.701446600 C23 C 0.375013770 1.307245450 0.637500920 C24 C 0.366515550 1.268541160 0.517843540 C25 C 0.384101170 1.346612850 0.558803440 C26 C 0.401889440 1.423542970 0.394484690 C27 C 0.459200190 1.065667440 0.745151780 C28 C 0.207629620 1.176762790 0.104064500 C29 C 0.402142850 1.426569200 0.590340880 N1 N 0.438745540 1.097298620 0.402385300 N2 N 0.238481890 1.185752050 -0.107954290 N3 N 0.393326160 1.384612580 0.279150780 H1 H 0.357101610 1.222336150 0.047584370 H2 H 0.438801440 1.097395440 0.257035820 H3 H 0.296056850 1.203324940 -0.122597950 H4 H 0.239056580 1.185618020 -0.251981650 H5 H 0.293338930 1.204004510 0.589744420 H6 H 0.399395500 1.157671840 0.140742710 H7 H 0.355827590 1.223403220 0.735010830 H8 H 0.375957240 1.305940280 0.077152230 H9 H 0.399037820 1.157319160 0.859098940 H10 H 0.375057190 1.308951970 0.794034590 H11 H 0.393501190 1.383969640 0.134124110 H12 H 0.409039330 1.457853460 0.677644780 H13 H 0.184729690 1.169778940 0.116877220 H14 H 0.474830600 1.041677700 0.856152020 H15 H 0.189496520 1.170499580 -0.229291830 H16 H 0.472645560 1.045462940 0.492268560 H17 H 0.408433560 1.451681350 0.318044350 O1 O 0.439709200 1.095084000 0.993146920 O2 O 0.393157880 1.389565130 0.866840600 O3 O 0.234439840 1.185743710 0.470051770 #END data_TH1_01215 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,+z 3 1/4-x,1/4+y,1/4+z 4 1/4+x,1/4-y,1/4+z 5 +x,1/2+y,1/2+z 6 -x,1/2-y,1/2+z 7 1/4-x,3/4+y,3/4+z 8 1/4+x,3/4-y,3/4+z 9 1/2+x,+y,1/2+z 10 1/2-x,-y,1/2+z 11 3/4-x,1/4+y,3/4+z 12 3/4+x,1/4-y,3/4+z 13 1/2+x,1/2+y,+z 14 1/2-x,1/2-y,+z 15 3/4-x,3/4+y,1/4+z 16 3/4+x,3/4-y,1/4+z _cell_length_a 41.043 _cell_length_b 13.6112 _cell_length_c 21.8279 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.181328970 0.251771520 0.206420400 C2 C 0.044373460 0.160383270 0.174344260 C3 C 0.178113200 0.566654280 0.184813110 C4 C 0.129192810 0.165161130 0.245805300 C5 C 0.095897680 0.144555250 0.236412490 C6 C 0.206828330 0.691881670 0.270226450 C7 C 0.165574590 0.401675140 0.151566900 C8 C 0.176070860 0.674454150 0.174439090 C9 C 0.079480260 0.181629660 0.184736030 C10 C 0.194146950 0.528086800 0.236490300 C11 C 0.046531510 0.066218940 0.270124090 C12 C 0.096762210 0.239700710 0.142438410 C13 C 0.196353900 0.216824950 0.146212420 C14 C 0.195939700 0.425735080 0.245862910 C15 C 0.151547580 0.321189740 0.110535790 C16 C 0.129258540 0.259890910 0.151532490 C17 C 0.233673920 0.130027060 0.081024280 C18 C 0.145456020 0.222199050 0.203617540 C19 C 0.222794480 0.155286380 0.140236740 C20 C 0.181750520 0.363904660 0.203653070 C21 C 0.229042860 0.140925490 -0.033926140 C22 C 0.163850220 0.501592280 0.142492640 C23 C 0.190836470 0.229776790 0.036338950 C24 C 0.180185180 0.254513200 0.094094450 C25 C 0.217790540 0.167048620 0.028747020 C26 C 0.271316800 0.042502780 0.016601370 C27 C 0.191789680 0.733722550 0.221544360 C28 C 0.029314440 0.099563040 0.221442210 C29 C 0.257149470 0.075532490 -0.035517850 N1 N 0.208159060 0.592297190 0.278059700 N2 N 0.078824760 0.087448500 0.277966270 N3 N 0.260195080 0.068319340 0.073410970 H1 H 0.193812740 0.222675330 0.246616350 H2 H 0.219619860 0.564540260 0.315003280 H3 H 0.141636610 0.136196270 0.285838280 H4 H 0.090620070 0.061002010 0.314911400 H5 H 0.083425150 0.267141340 0.103137420 H6 H 0.208371880 0.396719820 0.285894520 H7 H 0.139081900 0.350248270 0.070403300 H8 H 0.235225130 0.126322360 0.180284410 H9 H 0.151687870 0.533599030 0.103187060 H10 H 0.179142560 0.257045800 -0.004814810 H11 H 0.271523620 0.041915560 0.110880740 H12 H 0.266522510 0.053782620 -0.079796070 H13 H 0.003786280 0.081496550 0.216527850 H14 H 0.191149000 0.812768900 0.216638610 H15 H 0.035765260 0.020948690 0.305561680 H16 H 0.218636410 0.734705250 0.305673470 H17 H 0.292210650 -0.006112340 0.016329740 O1 O 0.162192670 0.709514490 0.129679320 O2 O 0.215527620 0.172467720 -0.080074710 O3 O 0.029624120 0.192054040 0.129586980 #END data_TH1_01216 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 10.9617 _cell_length_b 17.023 _cell_length_c 17.8346 _cell_angle_alpha 90.0 _cell_angle_beta 111.1636 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.047222040 0.813194150 0.228677910 C2 C 0.573809420 0.694288060 0.387509590 C3 C 0.083288410 0.907810590 0.013248290 C4 C 0.200757040 0.698439250 0.299442720 C5 C 0.330225840 0.671682290 0.337730730 C6 C -0.095726150 0.870099870 -0.138749070 C7 C 0.156073670 0.893951020 0.157564490 C8 C 0.101728050 0.942596270 -0.058408330 C9 C 0.436852330 0.721846050 0.347228890 C10 C -0.021963630 0.856923400 0.005045360 C11 C 0.478861520 0.567864780 0.403965690 C12 C 0.412554650 0.799266860 0.317939880 C13 C 0.045668390 0.886552550 0.277662190 C14 C -0.038511320 0.824283840 0.073413900 C15 C 0.242592770 0.907080840 0.245470720 C16 C 0.286258810 0.825481900 0.280552190 C17 C -0.033561240 0.974985720 0.354647300 C18 C 0.180059460 0.774505490 0.271407210 C19 C -0.046389160 0.904496770 0.310939730 C20 C 0.049950600 0.842934020 0.148487870 C21 C 0.086200200 1.100820690 0.410169980 C22 C 0.172066610 0.925755380 0.090768090 C23 C 0.164158810 1.006362550 0.329493320 C24 C 0.151792280 0.937592660 0.286811410 C25 C 0.071653860 1.026324280 0.364207720 C26 C -0.114663420 1.062712080 0.431576600 C27 C 0.003273760 0.919391510 -0.135057880 C28 C 0.585668700 0.613048670 0.415027170 C29 C -0.015910780 1.114608930 0.443006120 N1 N -0.109169570 0.839370240 -0.071319940 N2 N 0.354441290 0.595517390 0.366598290 N3 N -0.124452170 0.994789190 0.388870620 H1 H -0.034676210 0.773835930 0.221635230 H2 H -0.184410480 0.802946440 -0.077048660 H3 H 0.119152260 0.659254090 0.292413030 H4 H 0.278000200 0.559723960 0.359732840 H5 H 0.496738230 0.836412880 0.326180990 H6 H -0.120073310 0.785077100 0.066427930 H7 H 0.324367790 0.946377270 0.252497170 H8 H -0.127959080 0.865282680 0.303908890 H9 H 0.252043840 0.965117790 0.095048570 H10 H 0.244003440 1.047125740 0.337934760 H11 H -0.199659280 0.957968660 0.381953540 H12 H -0.010876550 1.167852960 0.477085630 H13 H 0.682855640 0.589459860 0.444818490 H14 H 0.011257080 0.942729160 -0.189504480 H15 H 0.485734190 0.507402520 0.424001970 H16 H -0.169767520 0.852202410 -0.195127260 H17 H -0.191385060 1.071947770 0.455505880 O1 O 0.192883720 0.987068440 -0.052510650 O2 O 0.177216980 1.146365970 0.419157840 O3 O 0.668085210 0.737116810 0.396347370 #END data_TH1_01217 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,1/2+z 3 1/2-x,1/2+y,1/2+z 4 1/2+x,1/2-y,+z _cell_length_a 15.6317 _cell_length_b 10.3996 _cell_length_c 17.9744 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.004469790 0.072243820 0.585227650 C2 C -0.142103540 0.563534360 0.669237490 C3 C -0.217315550 -0.107369950 0.487262100 C4 C 0.011996080 0.321002030 0.583189720 C5 C -0.025600840 0.438525610 0.604661090 C6 C -0.210507270 -0.220126750 0.346693880 C7 C -0.146162290 0.006340820 0.586761190 C8 C -0.296240730 -0.167580090 0.456940220 C9 C -0.101868160 0.440194550 0.646272590 C10 C -0.140601570 -0.106910910 0.446266280 C11 C -0.022918690 0.669740260 0.605063180 C12 C -0.140246980 0.322753080 0.666231810 C13 C 0.013281210 0.003268140 0.659872890 C14 C -0.066139430 -0.049553670 0.475570750 C15 C -0.136518130 0.072700180 0.662119440 C16 C -0.103645370 0.207958440 0.645322070 C17 C 0.083542930 -0.114684010 0.757124780 C18 C -0.027043210 0.207633860 0.603545410 C19 C 0.086147610 -0.054833030 0.686773310 C20 C -0.069537810 0.006133480 0.545015980 C21 C 0.004181300 -0.177969390 0.873581910 C22 C -0.218774760 -0.049690790 0.558072090 C23 C -0.065720330 -0.054978560 0.770335920 C24 C -0.063298100 0.003477310 0.701682080 C25 C 0.007697280 -0.115160400 0.799324340 C26 C 0.155158770 -0.232829330 0.853819630 C27 C -0.286271010 -0.223872590 0.383191080 C28 C -0.096136050 0.678085330 0.645067640 C29 C 0.084353970 -0.236732450 0.897193830 N1 N -0.139362490 -0.163744070 0.376596380 N2 N 0.012010100 0.554252620 0.585085390 N3 N 0.155690700 -0.173997200 0.785792390 H1 H 0.063569210 0.072052990 0.552991980 H2 H -0.084401830 -0.163306460 0.347360170 H3 H 0.070861780 0.320768690 0.551078420 H4 H 0.066576920 0.552831380 0.555306770 H5 H -0.198924680 0.327307250 0.698263900 H6 H -0.007257620 -0.049720530 0.443481540 H7 H -0.195531890 0.072891550 0.694301220 H8 H 0.145003150 -0.055013320 0.654647830 H9 H -0.278817900 -0.051650650 0.588223610 H10 H -0.123097180 -0.057022720 0.804185260 H11 H 0.209890970 -0.173541680 0.755501620 H12 H 0.085964770 -0.284041260 0.950761170 H13 H -0.122174650 0.770913460 0.660010680 H14 H -0.341421150 -0.269193640 0.358037920 H15 H 0.012121380 0.753757520 0.586624720 H16 H -0.201876650 -0.261421480 0.291881530 H17 H 0.215282400 -0.275933840 0.870420910 O1 O -0.363750820 -0.168938250 0.491811710 O2 O -0.061337620 -0.179451330 0.911214760 O3 O -0.208599360 0.567008230 0.705505850 #END data_TH1_01218 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,-z _cell_length_a 24.6081 _cell_length_b 12.0001 _cell_length_c 9.9967 _cell_angle_alpha 90.0 _cell_angle_beta 66.8043 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.402257900 1.034876120 0.887328870 C2 C 0.527262690 0.613633720 0.736698850 C3 C 0.405470790 1.087786340 1.310977660 C4 C 0.486118040 0.915761810 0.702712750 C5 C 0.515387110 0.812081700 0.670039500 C6 C 0.443920570 1.288689860 1.383352170 C7 C 0.386168900 0.974785100 1.134573540 C8 C 0.405384240 1.100226770 1.459061300 C9 C 0.496744470 0.723347800 0.769958230 C10 C 0.424469490 1.175104980 1.208959080 C11 C 0.592278220 0.696453930 0.504161500 C12 C 0.448387950 0.739453750 0.903277940 C13 C 0.338243510 1.000897350 0.922756140 C14 C 0.424356410 1.162395880 1.068850410 C15 C 0.366933970 0.872202290 1.073884620 C16 C 0.419769730 0.840589100 0.935354640 C17 C 0.242823550 1.006677150 0.910185550 C18 C 0.438936190 0.929011950 0.834048150 C19 C 0.300943700 1.047961870 0.865858050 C20 C 0.405356420 1.063131060 1.033154470 C21 C 0.161934880 0.874470940 1.058593300 C22 C 0.386307220 0.987340540 1.271273320 C23 C 0.262280340 0.872323700 1.067245320 C24 C 0.319019790 0.912514410 1.024112580 C25 C 0.223125700 0.918700070 1.011037750 C26 C 0.147581130 1.013934330 0.895952720 C27 C 0.426227010 1.208084810 1.486483810 C28 C 0.576602330 0.607803730 0.595350600 C29 C 0.125873970 0.929595970 0.992464040 N1 N 0.443305710 1.273855380 1.248344580 N2 N 0.562996920 0.795992610 0.538941590 N3 N 0.204190420 1.052158910 0.855068080 H1 H 0.417067390 1.103069730 0.809128040 H2 H 0.456880160 1.336224740 1.175176260 H3 H 0.500856200 0.983710670 0.624851570 H4 H 0.576263020 0.859600580 0.467612490 H5 H 0.435127660 0.669514430 0.977856680 H6 H 0.439104050 1.230299000 0.990920730 H7 H 0.352150120 0.804114260 1.151971660 H8 H 0.315707760 1.115891850 0.787973440 H9 H 0.371954710 0.921730540 1.352277400 H10 H 0.245769790 0.804706020 1.144689670 H11 H 0.218378270 1.115103940 0.782919260 H12 H 0.080878490 0.901230750 1.022639070 H13 H 0.600653180 0.530146180 0.564694830 H14 H 0.427237230 1.222362060 1.592304790 H15 H 0.628793440 0.693693290 0.398732990 H16 H 0.459538200 1.369322870 1.401722770 H17 H 0.121461140 1.055886650 0.845702570 O1 O 0.389001740 1.025065470 1.549529660 O2 O 0.143920530 0.797841230 1.146445910 O3 O 0.511689280 0.535259950 0.822399030 #END data_TH1_01219 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 25.9667 _cell_length_b 18.0728 _cell_length_c 13.4529 _cell_angle_alpha 90.0 _cell_angle_beta 43.363 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.028093640 0.501454120 0.810187130 C2 C -0.113674370 0.755804960 0.825325980 C3 C 0.244142950 0.509756040 0.363086190 C4 C -0.045008630 0.624499720 0.931534210 C5 C -0.078875390 0.685524690 0.931628850 C6 C 0.376996040 0.504495360 0.285664740 C7 C 0.108695200 0.509473130 0.549744590 C8 C 0.316625130 0.512852470 0.206847550 C9 C -0.078139120 0.691707790 0.826306550 C10 C 0.242156720 0.504281470 0.470205000 C11 C -0.146711460 0.800216580 1.038404160 C12 C -0.043068850 0.636060430 0.720585440 C13 C -0.010619010 0.436407890 0.813263230 C14 C 0.173102340 0.501373200 0.618041340 C15 C 0.030232920 0.511581860 0.614313770 C16 C -0.009983850 0.576462440 0.720321960 C17 C -0.077492460 0.321410670 0.895203670 C18 C -0.011124550 0.570921290 0.826710870 C19 C -0.044073060 0.377128720 0.906792650 C20 C 0.107488430 0.503972590 0.656228280 C21 C -0.111808040 0.267765640 0.776487380 C22 C 0.176145450 0.512302020 0.405506240 C23 C -0.042127330 0.387441690 0.695719870 C24 C -0.009478610 0.441872770 0.706867050 C25 C -0.076747830 0.326183370 0.789736810 C26 C -0.144465590 0.206153400 0.978990590 C27 C 0.382836240 0.509760450 0.177337050 C28 C -0.147983620 0.809501640 0.940299540 C29 C -0.145701200 0.207380160 0.880071920 N1 N 0.309165120 0.501789370 0.428128910 N2 N -0.113414850 0.740382210 1.035512180 N3 N -0.111597380 0.261057690 0.987566800 H1 H 0.027199780 0.497210550 0.892292580 H2 H 0.307611910 0.497870790 0.504957190 H3 H -0.045884240 0.620252470 1.013294940 H4 H -0.113871290 0.735847450 1.110764290 H5 H -0.043454680 0.642445640 0.641008750 H6 H 0.172184680 0.497146420 0.699862270 H7 H 0.031130520 0.515822380 0.532325770 H8 H -0.044949230 0.372916140 0.988557450 H9 H 0.179582150 0.516516300 0.320434140 H10 H -0.042495350 0.389484720 0.615706910 H11 H -0.112063790 0.257755250 1.062949570 H12 H -0.172146910 0.163095670 0.876004150 H13 H -0.174776970 0.857454580 0.945455770 H14 H 0.437331380 0.511794930 0.065653700 H15 H -0.171905450 0.839502880 1.124577620 H16 H 0.425540880 0.502132240 0.265850030 H17 H -0.169347030 0.161767200 1.056800630 O1 O 0.319533260 0.517647710 0.111832340 O2 O -0.111723660 0.270909060 0.685223340 O3 O -0.113603700 0.762209480 0.734389880 #END data_TH1_01220 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 25.4596 _cell_length_b 17.7526 _cell_length_c 20.8321 _cell_angle_alpha 90.0 _cell_angle_beta 140.2217 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.233317670 0.373937390 0.689732390 C2 C 0.565191880 0.484098310 0.964773150 C3 C 0.170359280 0.321098670 0.434565290 C4 C 0.387064090 0.369732300 0.865605650 C5 C 0.466896560 0.397937220 0.930263100 C6 C 0.105272130 0.181324040 0.339867600 C7 C 0.222341010 0.405087110 0.565048360 C8 C 0.150053920 0.306766960 0.346980750 C9 C 0.481272800 0.453920080 0.897263220 C10 C 0.157191850 0.265630130 0.469361960 C11 C 0.610556960 0.397138760 1.091793080 C12 C 0.414776820 0.481467030 0.798634850 C13 C 0.185019070 0.446106130 0.657360640 C14 C 0.176660400 0.279838130 0.552476120 C15 C 0.258255360 0.477404130 0.626904400 C16 C 0.336819630 0.454003190 0.735423500 C17 C 0.092788540 0.528722780 0.626680370 C18 C 0.323222560 0.397787930 0.769506500 C19 C 0.132904950 0.458587870 0.659361900 C20 C 0.208811110 0.348898200 0.599228770 C21 C 0.063752100 0.659387780 0.557855020 C22 C 0.203299500 0.391121200 0.483913940 C23 C 0.159335040 0.570768640 0.591350500 C24 C 0.198538050 0.502349370 0.623214470 C25 C 0.105714460 0.585209980 0.592501920 C26 C 0.000192220 0.610525370 0.596498970 C27 C 0.116410440 0.232175270 0.302648540 C28 C 0.628561380 0.450919580 1.064788920 C29 C 0.009914850 0.667196810 0.562770490 N1 N 0.124769840 0.196773710 0.420647130 N2 N 0.532459110 0.370923960 1.027355620 N3 N 0.039979450 0.543093110 0.627718610 H1 H 0.222864750 0.330562070 0.716068390 H2 H 0.115397710 0.157166680 0.445671350 H3 H 0.376625670 0.326525570 0.891807120 H4 H 0.522032000 0.330863850 1.050807720 H5 H 0.427876320 0.524546280 0.775512080 H6 H 0.166259190 0.236649870 0.578735270 H7 H 0.268693970 0.520709520 0.600606090 H8 H 0.122502330 0.415368950 0.685592710 H9 H 0.212698160 0.432629730 0.455292530 H10 H 0.167972670 0.615406780 0.564606110 H11 H 0.030820520 0.502593590 0.652203300 H12 H -0.022434700 0.719901730 0.538575330 H13 H 0.690979880 0.470491970 1.117494970 H14 H 0.100382080 0.218255580 0.238628350 H15 H 0.656802950 0.371842790 1.165744750 H16 H 0.080361520 0.125645260 0.307937420 H17 H -0.039528840 0.615286980 0.600693050 O1 O 0.161103080 0.354392960 0.315524850 O2 O 0.074195020 0.709350960 0.527758760 O3 O 0.578985930 0.532891020 0.937397090 #END data_TH1_01221 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,1/2+z 3 1/2-x,+y,1/2+z 4 1/2+x,-y,+z _cell_length_a 12.1316 _cell_length_b 11.5932 _cell_length_c 24.0219 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.924563660 0.674942320 0.174525710 C2 C 0.485882520 0.826857380 0.112649810 C3 C 1.055242960 0.595334750 0.011992540 C4 C 0.770218160 0.828781360 0.180508030 C5 C 0.663184510 0.862744250 0.164547590 C6 C 1.257845400 0.682166260 -0.023223670 C7 C 0.915352590 0.580874590 0.083198250 C8 C 1.095233620 0.564317260 -0.044575800 C9 C 0.598864360 0.791952930 0.129753320 C10 C 1.117790920 0.666891950 0.047242610 C11 C 0.516198850 1.001735390 0.168123830 C12 C 0.642851960 0.686546350 0.111033960 C13 C 0.903292320 0.556025310 0.199725460 C14 C 1.079072660 0.695732210 0.100807210 C15 C 0.807366990 0.542536660 0.110175440 C16 C 0.747302180 0.653260960 0.126566980 C17 C 0.912951810 0.404929620 0.267931150 C18 C 0.811026380 0.725153710 0.161529580 C19 C 0.939900110 0.517751430 0.250746440 C20 C 0.978980670 0.652811390 0.118183880 C21 C 0.820671430 0.213229020 0.251213450 C22 C 0.953275190 0.552813050 0.030932650 C23 C 0.813392500 0.373949550 0.181626770 C24 C 0.839619580 0.484036280 0.164784690 C25 C 0.849602640 0.332365780 0.233535970 C26 C 0.923691580 0.254796370 0.336803020 C27 C 1.201818460 0.613838020 -0.059154720 C28 C 0.450097090 0.937751930 0.134790320 C29 C 0.863123780 0.180681730 0.305754480 N1 N 1.218104620 0.708610420 0.028487710 N2 N 0.619686160 0.966439470 0.182893140 N3 N 0.948480590 0.363766690 0.318990550 H1 H 0.973693710 0.730448950 0.201498990 H2 H 1.262723840 0.759796090 0.053779830 H3 H 0.819184350 0.884045930 0.207373440 H4 H 0.665856420 1.016959820 0.207783630 H5 H 0.591263830 0.634021400 0.084295170 H6 H 1.127981590 0.751018380 0.127688940 H7 H 0.758314170 0.487118720 0.083239320 H8 H 0.988842080 0.573059550 0.277602230 H9 H 0.907108820 0.497939880 0.002800790 H10 H 0.764784250 0.315965090 0.156120150 H11 H 0.993800100 0.415835990 0.343533940 H12 H 0.844902190 0.094999300 0.321002050 H13 H 0.368607450 0.968043810 0.123847480 H14 H 1.235457290 0.594505570 -0.099792940 H15 H 0.491040320 1.084305410 0.184970880 H16 H 1.337119540 0.719725910 -0.033315460 H17 H 0.955923380 0.232161010 0.377410030 O1 O 1.041900220 0.502077350 -0.075934040 O2 O 0.765553410 0.148629400 0.221815210 O3 O 0.428526070 0.766357840 0.082326300 #END data_TH1_01222 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,+y,1/2-z 4 1/2-x,1/2-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,-y,1/2+z 8 1/2+x,1/2+y,1/2-z _cell_length_a 17.6697 _cell_length_b 16.4543 _cell_length_c 19.8235 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.662803310 0.727696790 0.430525810 C2 C 0.376446990 0.606787510 0.532343860 C3 C 0.789205070 0.739804080 0.616428860 C4 C 0.553736370 0.622905240 0.423301320 C5 C 0.484126640 0.595327200 0.449480960 C6 C 0.932367330 0.670030090 0.628054450 C7 C 0.678932900 0.768817780 0.548569920 C8 C 0.829551180 0.746320770 0.682036950 C9 C 0.449847970 0.635310220 0.504310060 C10 C 0.822166240 0.699413250 0.561165860 C11 C 0.380892550 0.500179220 0.445874070 C12 C 0.486029740 0.703351590 0.532762430 C13 C 0.645298730 0.816782780 0.415448960 C14 C 0.783397600 0.693611390 0.499183720 C15 C 0.600629460 0.802666730 0.531903260 C16 C 0.553971740 0.730351440 0.507279050 C17 C 0.639817990 0.939459980 0.350012500 C18 C 0.587786160 0.689650440 0.452198640 C19 C 0.659506210 0.856702520 0.355722950 C20 C 0.712676170 0.728092490 0.493467690 C21 C 0.585138250 1.068041750 0.399027260 C22 C 0.716856670 0.774423780 0.609026040 C23 C 0.592334860 0.938326770 0.464842580 C24 C 0.611516320 0.857556150 0.470508470 C25 C 0.606145040 0.980775060 0.404457480 C26 C 0.634899500 1.061644220 0.283582590 C27 C 0.903903860 0.707993590 0.683114720 C28 C 0.344937970 0.535832390 0.498461290 C29 C 0.602395500 1.104912120 0.333971280 N1 N 0.893370660 0.665401620 0.568603800 N2 N 0.448395660 0.528372470 0.421595680 N3 N 0.653347630 0.981393620 0.290652060 H1 H 0.688867870 0.696267260 0.388030790 H2 H 0.916848280 0.636530180 0.528995160 H3 H 0.579719220 0.591615260 0.380974990 H4 H 0.473026880 0.499853790 0.382369450 H5 H 0.458185880 0.732780490 0.574923530 H6 H 0.809337580 0.662310830 0.456841840 H7 H 0.574607010 0.834044480 0.574337480 H8 H 0.685473870 0.825379870 0.313405890 H9 H 0.693043300 0.805104230 0.652513430 H10 H 0.566348720 0.971859350 0.505818170 H11 H 0.677447640 0.951711320 0.251759780 H12 H 0.588472400 1.168337940 0.326823410 H13 H 0.291577450 0.512081670 0.516511890 H14 H 0.936149290 0.710622980 0.729437930 H15 H 0.358357170 0.447440390 0.420068620 H16 H 0.987485240 0.641217450 0.627897250 H17 H 0.648137250 1.087987480 0.234917040 O1 O 0.801762030 0.781266690 0.730815000 O2 O 0.555753750 1.105142520 0.445929890 O3 O 0.345666950 0.640806480 0.580136740 #END data_TH1_01223 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,+z 3 1/4-x,1/4+y,1/4+z 4 1/4+x,1/4-y,1/4+z 5 +x,1/2+y,1/2+z 6 -x,1/2-y,1/2+z 7 1/4-x,3/4+y,3/4+z 8 1/4+x,3/4-y,3/4+z 9 1/2+x,+y,1/2+z 10 1/2-x,-y,1/2+z 11 3/4-x,1/4+y,3/4+z 12 3/4+x,1/4-y,3/4+z 13 1/2+x,1/2+y,+z 14 1/2-x,1/2-y,+z 15 3/4-x,3/4+y,1/4+z 16 3/4+x,3/4-y,1/4+z _cell_length_a 28.9106 _cell_length_b 30.9851 _cell_length_c 12.3486 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.390144430 0.439516670 0.766773700 C2 C 0.261409200 0.528095640 1.050195300 C3 C 0.492818980 0.400512430 1.000600380 C4 C 0.306213560 0.450285180 0.834936030 C5 C 0.275999340 0.472527330 0.905073330 C6 C 0.523800850 0.315453670 1.012561730 C7 C 0.443691150 0.453920900 0.916514420 C8 C 0.528288330 0.389358360 1.083195480 C9 C 0.292940100 0.504424650 0.975872590 C10 C 0.475101780 0.369017890 0.929708170 C11 C 0.198974990 0.484303650 0.972425810 C12 C 0.340552270 0.513864670 0.975790070 C13 C 0.413695160 0.476683070 0.707049340 C14 C 0.441479830 0.379958940 0.851683820 C15 C 0.422329530 0.498329870 0.896863350 C16 C 0.370092830 0.492187950 0.907395490 C17 C 0.441299110 0.517060450 0.554157790 C18 C 0.352631240 0.460229670 0.836691040 C19 C 0.418513220 0.480541730 0.596529680 C20 C 0.426187190 0.421983690 0.845808390 C21 C 0.482972700 0.587780070 0.579853600 C22 C 0.476506810 0.443183680 0.992613660 C23 C 0.453418360 0.544272560 0.736180450 C24 C 0.431191230 0.508651030 0.777680200 C25 C 0.458881110 0.549128870 0.623599230 C26 C 0.468662670 0.556964630 0.399889380 C27 C 0.542249020 0.344160260 1.083106270 C28 C 0.213010070 0.515302910 1.042429030 C29 C 0.486358140 0.588947050 0.462129920 N1 N 0.491220020 0.327051540 0.937763570 N2 N 0.229129110 0.463299910 0.905354110 N3 N 0.446730610 0.521924780 0.443401740 H1 H 0.376652760 0.414861030 0.712244330 H2 H 0.478495500 0.304568510 0.886955220 H3 H 0.292789440 0.425723100 0.780610310 H4 H 0.217083440 0.440462890 0.854632860 H5 H 0.352504970 0.538582890 1.031251780 H6 H 0.428031100 0.355410790 0.797351670 H7 H 0.435801130 0.522945800 0.951316680 H8 H 0.405073210 0.455975580 0.542237100 H9 H 0.490836050 0.466671010 1.048356260 H10 H 0.467342800 0.569521370 0.787458220 H11 H 0.434123560 0.498939100 0.393864820 H12 H 0.503526050 0.616260410 0.425270440 H13 H 0.188305100 0.531333930 1.094464910 H14 H 0.567970480 0.333984870 1.141354940 H15 H 0.163173170 0.474374740 0.965503620 H16 H 0.533740210 0.281751880 1.011279830 H17 H 0.470844440 0.557271460 0.312324580 O1 O 0.544153600 0.416351910 1.145754950 O2 O 0.498555780 0.616085840 0.639060230 O3 O 0.275511360 0.556003120 1.112544080 #END data_TH1_01224 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,1/2+z 3 1/2-x,+y,1/2+z 4 1/2+x,-y,+z _cell_length_a 17.4122 _cell_length_b 14.8503 _cell_length_c 10.2804 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.101465450 0.749957250 0.018376370 C2 C 0.036159700 0.749986000 -0.534799920 C3 C 0.259902750 0.972881000 0.037594780 C4 C 0.001600450 0.749971350 -0.168324780 C5 C -0.011953360 0.749985520 -0.303543770 C6 C 0.240261040 1.112241660 0.216168550 C7 C 0.216073670 0.832046770 -0.053524430 C8 C 0.316764390 1.047587470 0.038793330 C9 C 0.049745860 0.749978100 -0.391996200 C10 C 0.197387030 0.972025620 0.124377460 C11 C -0.101273850 0.750055930 -0.481972200 C12 C 0.125354810 0.749965360 -0.343645410 C13 C 0.153548300 0.667899930 0.034159610 C14 C 0.143821100 0.900833440 0.122394200 C15 C 0.216509180 0.749953100 -0.143067360 C16 C 0.138692310 0.749955270 -0.211703760 C17 C 0.197385410 0.527882150 0.124390110 C18 C 0.076215600 0.749956320 -0.123928010 C19 C 0.143819640 0.599075110 0.122400900 C20 C 0.153552310 0.832004100 0.034158960 C21 C 0.316749710 0.452303570 0.038789800 C22 C 0.268299850 0.901585080 -0.051444950 C23 C 0.268290210 0.598309400 -0.051450550 C24 C 0.216068940 0.667851740 -0.053527260 C25 C 0.259896060 0.527017570 0.037597840 C26 C 0.240264860 0.387676700 0.216208650 C27 C 0.301593520 1.117150280 0.135444780 C28 C -0.044581800 0.750048140 -0.572181840 C29 C 0.301591580 0.382759660 0.135473940 N1 N 0.189272630 1.042282860 0.211888330 N2 N -0.086297650 0.750019660 -0.351413170 N3 N 0.189277060 0.457636740 0.211923400 H1 H 0.053239430 0.749963200 0.086052590 H2 H 0.144498820 1.041532880 0.273896220 H3 H -0.046419690 0.749980100 -0.100880560 H4 H -0.130357980 0.750030120 -0.287946880 H5 H 0.171588290 0.749969760 -0.414259490 H6 H 0.095775370 0.900811090 0.189786260 H7 H 0.264662000 0.749954510 -0.210641780 H8 H 0.095779420 0.599104560 0.189804080 H9 H 0.317033340 0.904225390 -0.116948700 H10 H 0.317020600 0.595666490 -0.116960530 H11 H 0.144506470 0.458393390 0.273937860 H12 H 0.340916680 0.326527050 0.141263410 H13 H -0.058285850 0.750081590 -0.674794480 H14 H 0.340911410 1.173390600 0.141216350 H15 H -0.161571780 0.750089600 -0.507882750 H16 H 0.228058420 1.163264640 0.288570540 H17 H 0.228070890 0.336666110 0.288632500 O1 O 0.371640720 1.049568440 -0.036103270 O2 O 0.371646750 0.450338690 -0.036063910 O3 O 0.089181500 0.750008940 -0.613487310 #END data_TH1_01225 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,-z _cell_length_a 15.1373 _cell_length_b 16.3044 _cell_length_c 15.5926 _cell_angle_alpha 90.0 _cell_angle_beta 52.1431 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.362328440 0.539112720 0.774095290 C2 C 0.301751210 0.258419160 0.586499720 C3 C 0.587402880 0.434227370 0.826414640 C4 C 0.364153620 0.477789630 0.619791510 C5 C 0.348665240 0.408140520 0.576748200 C6 C 0.785940170 0.512574440 0.753849530 C7 C 0.417791470 0.432254590 0.843262720 C8 C 0.661001270 0.394535620 0.847296850 C9 C 0.318325070 0.332286080 0.631102080 C10 C 0.616701400 0.509684640 0.771299820 C11 C 0.348727130 0.346895050 0.436401170 C12 C 0.303609160 0.326810230 0.729228490 C13 C 0.251170000 0.543075250 0.888508160 C14 C 0.546267000 0.546773280 0.751956700 C15 C 0.306267470 0.399617560 0.876137510 C16 C 0.318694520 0.394722270 0.771357410 C17 C 0.083453500 0.604499260 1.043812410 C18 C 0.349152480 0.470534220 0.715962410 C19 C 0.183969500 0.611190960 0.937105390 C20 C 0.448196490 0.508043500 0.787823740 C21 C -0.053708310 0.521609250 1.212525740 C22 C 0.486637280 0.396147930 0.862073620 C23 C 0.122518600 0.460886170 1.048141270 C24 C 0.220655610 0.467304120 0.944001330 C25 C 0.052090030 0.529405960 1.099974690 C26 C -0.083986670 0.667260800 1.198431480 C27 C 0.762715100 0.440141430 0.806312340 C28 C 0.319567180 0.272209860 0.484547900 C29 C -0.119008580 0.596921570 1.256914040 N1 N 0.715919910 0.547011170 0.736301260 N2 N 0.363114050 0.413337460 0.480184020 N3 N 0.013982360 0.671827380 1.095033280 H1 H 0.385834010 0.597587520 0.731316790 H2 H 0.736717700 0.601001610 0.696882920 H3 H 0.387570400 0.536045950 0.577205340 H4 H 0.384829770 0.467673180 0.441426470 H5 H 0.280264940 0.267549130 0.769080390 H6 H 0.569646290 0.605018100 0.709349200 H7 H 0.282806260 0.341229440 0.918846400 H8 H 0.207410990 0.669428590 0.894474790 H9 H 0.466475100 0.338102840 0.904258580 H10 H 0.096013240 0.403966690 1.093562970 H11 H 0.036589070 0.725498510 1.054695590 H12 H -0.196943810 0.595271640 1.338556800 H13 H 0.308818930 0.220818670 0.447873270 H14 H 0.819817280 0.414476160 0.818933350 H15 H 0.362304460 0.358316440 0.360674530 H16 H 0.861069320 0.547329740 0.722834910 H17 H -0.131361000 0.723804690 1.230035820 O1 O 0.636943570 0.328751670 0.895179540 O2 O -0.082503270 0.456682640 1.262862310 O3 O 0.275329860 0.191733790 0.632653390 #END data_TH1_01226 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 14.5616 _cell_length_b 14.1843 _cell_length_c 48.2935 _cell_angle_alpha 90.0 _cell_angle_beta 144.4969 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.214801970 0.835029550 0.887068420 C2 C 0.751846610 0.665076320 1.074442930 C3 C -0.165756770 0.703816480 0.838964100 C4 C 0.483345540 0.854790770 0.978107360 C5 C 0.611912630 0.810859950 1.023049130 C6 C -0.410190490 0.810064930 0.801893230 C7 C 0.077775410 0.697449820 0.872677820 C8 C -0.293118930 0.653888490 0.823052640 C9 C 0.616878480 0.712193220 1.027240730 C10 C -0.167684060 0.802515710 0.835504400 C11 C 0.861645470 0.823685770 1.107871900 C12 C 0.491542340 0.657777400 0.985894170 C13 C 0.211885980 0.783618830 0.858561500 C14 C -0.046304340 0.849122950 0.850695010 C15 C 0.221132130 0.652535270 0.893851530 C16 C 0.365962420 0.700532570 0.942001820 C17 C 0.204348570 0.767375150 0.807233520 C18 C 0.362441320 0.799682180 0.938288210 C19 C 0.206462680 0.825247450 0.831487990 C20 C 0.074418450 0.796601050 0.869004760 C21 C 0.205546240 0.606793460 0.785171810 C22 C -0.040796890 0.652080170 0.857831950 C23 C 0.213260650 0.628087480 0.838534940 C24 C 0.215322770 0.684459650 0.862230070 C25 C 0.207730320 0.668540800 0.810588390 C26 C 0.196710990 0.752739350 0.755764700 C27 C -0.415411460 0.715429360 0.804236750 C28 C 0.873701300 0.729235560 1.114373120 C29 C 0.199736220 0.657327300 0.757488170 N1 N -0.290809070 0.853241100 0.816922840 N2 N 0.735408710 0.864228430 1.063802560 N3 N 0.198891450 0.806985320 0.779700770 H1 H 0.212145300 0.911530760 0.884225390 H2 H -0.291951970 0.923856770 0.814479530 H3 H 0.480650150 0.930989750 0.975259770 H4 H 0.731605750 0.934815930 1.060720320 H5 H 0.498888540 0.582005260 0.990320820 H6 H -0.048901270 0.925322700 0.847870050 H7 H 0.223779380 0.576150380 0.896690990 H8 H 0.203806880 0.901450560 0.828661070 H9 H -0.042747640 0.576207110 0.860017890 H10 H 0.215744160 0.551796760 0.840387570 H11 H 0.196477380 0.877719830 0.777350260 H12 H 0.197876970 0.616363200 0.738145560 H13 H 0.975081440 0.699287600 1.149700300 H14 H -0.511461720 0.683365420 0.792060430 H15 H 0.950975210 0.872450180 1.137096050 H16 H -0.499949920 0.856909930 0.788028360 H17 H 0.192392990 0.791510590 0.735396280 O1 O -0.293531870 0.567891150 0.825787880 O2 O 0.208379380 0.520481540 0.787635800 O3 O 0.758332390 0.579153690 1.078840160 #END data_TH1_01227 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,-z 3 -x,-y,-z 4 +x,1/2-y,+z _cell_length_a 22.132 _cell_length_b 26.6223 _cell_length_c 27.0042 _cell_angle_alpha 90.0 _cell_angle_beta 168.4644 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.678009550 0.935734620 0.928059720 C2 C 0.287576930 1.128477750 0.537583340 C3 C 0.961582880 0.864642190 1.019957350 C4 C 0.698245040 1.032876440 0.948281050 C5 C 0.598119490 1.078997210 0.848138540 C6 C 1.526654840 0.819212070 1.465216900 C7 C 0.598577230 0.910029020 0.778038260 C8 C 1.044349890 0.840836060 1.038489360 C9 C 0.394758600 1.080070110 0.644776920 C10 C 1.162749170 0.864406470 1.221866200 C11 C 0.605653150 1.169311380 0.855609390 C12 C 0.292334620 1.034400610 0.542361600 C13 C 0.379405030 0.909528770 0.700004940 C14 C 1.081875330 0.887088850 1.202205600 C15 C 0.302112510 0.936690880 0.552153130 C16 C 0.389823860 0.989351420 0.639864190 C17 C 0.017120150 0.864407890 0.458107150 C18 C 0.594053090 0.988801940 0.844099650 C19 C 0.303515210 0.887090530 0.683294180 C20 C 0.802694460 0.909525650 0.982199300 C21 C -0.491127320 0.840849250 0.014831090 C22 C 0.677891780 0.887870250 0.797561620 C23 C -0.104377810 0.887879000 0.276045320 C24 C 0.175051630 0.910033500 0.495685850 C25 C -0.188481770 0.864648580 0.253241480 C26 C -0.342291170 0.819205870 0.219244360 C27 C 1.343928820 0.818119450 1.278263740 C28 C 0.410425250 1.172975660 0.660381260 C29 C -0.550360880 0.818119020 0.015395490 N1 N 1.441777120 0.841520150 1.440491750 N2 N 0.698579510 1.124000940 0.948571440 N3 N -0.066261750 0.841513780 0.435125570 H1 H 0.835594910 0.935333920 1.085645460 H2 H 1.585361620 0.841395070 1.584726150 H3 H 0.855218220 1.032460400 1.105252210 H4 H 0.844097810 1.123144520 1.094085840 H5 H 0.135916240 1.036503530 0.385933910 H6 H 1.238769480 0.886699000 1.359124440 H7 H 0.144784420 0.937091250 0.394818320 H8 H 0.460542570 0.886695070 0.840301690 H9 H 0.528175710 0.887410470 0.645570000 H10 H -0.267721470 0.887422420 0.114968580 H11 H 0.081208920 0.841385380 0.581950750 H12 H -0.766794020 0.800169040 -0.152691410 H13 H 0.341179070 1.209384590 0.591102890 H14 H 1.417610850 0.800176670 1.303588920 H15 H 0.699242690 1.201941120 0.949172310 H16 H 1.749904060 0.802540560 1.644600770 H17 H -0.382228400 0.802525280 0.223169180 O1 O 0.872138910 0.840658890 0.864569000 O2 O -0.673516630 0.840650720 -0.165875030 O3 O 0.110387360 1.130201590 0.360367820 #END data_TH1_01228 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 26.04 _cell_length_b 17.1674 _cell_length_c 13.9692 _cell_angle_alpha 90.0 _cell_angle_beta 90.0772 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.402452550 1.165837110 0.829988280 C2 C 0.251533010 1.186559960 1.133853000 C3 C 0.302225310 1.122512260 0.589690760 C4 C 0.364828180 1.241107720 0.974455010 C5 C 0.327522510 1.244062330 1.047429650 C6 C 0.308675050 1.210567750 0.422481890 C7 C 0.332778700 1.095298970 0.749563140 C8 C 0.266456880 1.104342680 0.509680120 C9 C 0.291053280 1.184081190 1.057172490 C10 C 0.338649790 1.182733910 0.581762430 C11 C 0.290498250 1.310653190 1.182162170 C12 C 0.292289880 1.120941740 0.992973660 C13 C 0.427155950 1.086440130 0.847878600 C14 C 0.372382980 1.199448470 0.658083470 C15 C 0.335469740 1.054231400 0.846456040 C16 C 0.328670860 1.117961890 0.921704860 C17 C 0.495559230 0.994656030 0.871911000 C18 C 0.365077070 1.178577650 0.912713620 C19 C 0.478989320 1.071665480 0.855216240 C20 C 0.369180930 1.155929300 0.740669380 C21 C 0.476758180 0.852272190 0.898581870 C22 C 0.299887180 1.079065780 0.674997360 C23 C 0.407027370 0.950646590 0.873131790 C24 C 0.390784930 1.025771740 0.856833800 C25 C 0.459740440 0.933709850 0.880970340 C26 C 0.564657930 0.903737630 0.895810330 C27 C 0.272796350 1.153501230 0.425456350 C28 C 0.254370890 1.254948500 1.195455510 C29 C 0.532248190 0.842514610 0.905212190 N1 N 0.340858540 1.225391450 0.497724800 N2 N 0.326203030 1.306133210 1.110699560 N3 N 0.547409810 0.977811460 0.879647980 H1 H 0.430529920 1.212623660 0.823082540 H2 H 0.366951550 1.268454430 0.492207150 H3 H 0.392801370 1.287699500 0.967549280 H4 H 0.352332650 1.348988720 1.103592430 H5 H 0.263688940 1.075713330 1.002372830 H6 H 0.400356230 1.246046080 0.651237150 H7 H 0.307432120 1.007518900 0.853346930 H8 H 0.506946600 1.118280920 0.848327740 H9 H 0.271424680 1.033098290 0.678845700 H10 H 0.380430000 0.902444150 0.880436300 H11 H 0.572971930 1.021510060 0.873141130 H12 H 0.547082660 0.784584990 0.917956960 H13 H 0.226637820 1.260199350 1.252659500 H14 H 0.247892770 1.143205340 0.364736440 H15 H 0.293209950 1.361853200 1.227200760 H16 H 0.313951280 1.247667600 0.360550880 H17 H 0.605985160 0.897623490 0.900521390 O1 O 0.234424310 1.052085730 0.515213600 O2 O 0.446128600 0.798328970 0.906661130 O3 O 0.219398710 1.134850140 1.143505840 #END data_TH1_01229 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 20.4692 _cell_length_b 15.6942 _cell_length_c 18.0111 _cell_angle_alpha 90.0 _cell_angle_beta 93.3672 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.177136570 1.069879960 0.232356080 C2 C 0.324077670 0.919594260 -0.000197860 C3 C 0.125206050 0.842349320 0.349661120 C4 C 0.282559010 1.065696160 0.159650850 C5 C 0.316751010 1.027514690 0.102630000 C6 C 0.147748560 0.828093330 0.503297550 C7 C 0.131940730 0.925415400 0.237476000 C8 C 0.106049930 0.762052750 0.386442960 C9 C 0.288492020 0.960348340 0.060079300 C10 C 0.154100500 0.909971860 0.391088170 C11 C 0.413128970 1.019821000 0.032722610 C12 C 0.225501690 0.931687270 0.075207780 C13 C 0.112918100 1.095430910 0.190785670 C14 C 0.172062280 0.985831990 0.355629480 C15 C 0.123817680 0.945828520 0.154516970 C16 C 0.192059020 0.968873910 0.130840300 C17 C 0.024192380 1.187625440 0.150365320 C18 C 0.220996320 1.036277610 0.173154850 C19 C 0.083801190 1.174473940 0.192077660 C20 C 0.160913980 0.992841530 0.279730550 C21 C -0.068052770 1.134191310 0.063795120 C22 C 0.114438860 0.851423300 0.272179090 C23 C 0.025742070 1.041014480 0.107800180 C24 C 0.083919430 1.028060840 0.148480450 C25 C -0.005199760 1.121077840 0.108002300 C26 C -0.064188550 1.281053490 0.110595950 C27 C 0.119792200 0.760718230 0.466755730 C28 C 0.388779760 0.955047960 -0.010210520 C29 C -0.095012670 1.219820430 0.068724310 N1 N 0.164637690 0.900854850 0.467330050 N2 N 0.378753280 1.055570790 0.087625790 N3 N -0.006374270 1.266345180 0.150463090 H1 H 0.199489010 1.121879160 0.264988080 H2 H 0.185318150 0.949322100 0.496863060 H3 H 0.304806580 1.117491100 0.192169490 H4 H 0.398880470 1.103635110 0.118143890 H5 H 0.205113160 0.879867750 0.041468510 H6 H 0.194328550 1.037643810 0.388110790 H7 H 0.101501460 0.893903340 0.121938110 H8 H 0.106076640 1.226253890 0.224591400 H9 H 0.092103310 0.798209880 0.241876110 H10 H 0.001864580 0.991103480 0.074631220 H11 H 0.014743360 1.313870900 0.180815280 H12 H -0.140717690 1.233436790 0.037809480 H13 H 0.417185750 0.928103680 -0.053215260 H14 H 0.106992680 0.704022370 0.496794740 H15 H 0.461081910 1.046992520 0.026099360 H16 H 0.158326280 0.828274220 0.562933370 H17 H -0.083464670 1.345021120 0.114937720 O1 O 0.080814340 0.702363180 0.351294910 O2 O -0.094465080 1.076970710 0.026525270 O3 O 0.300285610 0.860940400 -0.037896390 #END data_TH1_01230 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,1/2+y,1/2-z 4 1/2-x,-y,1/2+z _cell_length_a 14.5833 _cell_length_b 10.8968 _cell_length_c 17.7031 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.271958960 0.002656640 0.788497000 C2 C 0.622648170 0.180820060 0.897291330 C3 C 0.125761850 0.345577710 0.770608000 C4 C 0.448829630 0.008869060 0.775875770 C5 C 0.532740320 0.054096800 0.803993550 C6 C 0.032792990 0.410456030 0.638951800 C7 C 0.218879810 0.199812620 0.839025770 C8 C 0.076794650 0.465224020 0.768423920 C9 C 0.534577490 0.132558610 0.867131290 C10 C 0.125513160 0.266292050 0.707843830 C11 C 0.697168780 0.064335640 0.795782270 C12 C 0.451372010 0.165409100 0.901942220 C13 C 0.230306640 -0.056303620 0.858867190 C14 C 0.172168660 0.153043900 0.710547170 C15 C 0.273484440 0.147559390 0.905272080 C16 C 0.369410450 0.121359310 0.874575180 C17 C 0.158581180 -0.213675110 0.933204230 C18 C 0.368527220 0.042625160 0.811131500 C19 C 0.194636910 -0.173053120 0.863660980 C20 C 0.218083760 0.121037580 0.775601050 C21 C 0.121136170 -0.178074610 1.070471280 C22 C 0.173302260 0.310306360 0.836286150 C23 C 0.195896370 -0.017431070 0.990168040 C24 C 0.231111890 0.022374120 0.922338500 C25 C 0.158967000 -0.136247750 0.996840520 C26 C 0.086723890 -0.372554220 1.006598140 C27 C 0.030326110 0.490855240 0.697263940 C28 C 0.703728600 0.140037180 0.856222940 C29 C 0.084999010 -0.302772610 1.069895260 N1 N 0.078671080 0.301254230 0.643287100 N2 N 0.614730940 0.021951340 0.769842820 N3 N 0.122185030 -0.330551120 0.939938350 H1 H 0.271319450 -0.058081410 0.739543230 H2 H 0.078582750 0.244380260 0.598444670 H3 H 0.448161640 -0.051629650 0.727114090 H4 H 0.613254470 -0.034195420 0.724670830 H5 H 0.455110520 0.225964090 0.950425290 H6 H 0.171550650 0.092514940 0.661799200 H7 H 0.274122940 0.208213570 0.954148080 H8 H 0.194004820 -0.233526780 0.814887210 H9 H 0.172178730 0.373378430 0.883628990 H10 H 0.195171990 0.039932090 1.040191390 H11 H 0.121978500 -0.385797370 0.894331680 H12 H 0.056463960 -0.338629720 1.121787310 H13 H 0.769973790 0.172014660 0.875381700 H14 H -0.006569170 0.576543560 0.692085880 H15 H 0.756626900 0.033054960 0.764573950 H16 H -0.001305750 0.427901330 0.585665730 H17 H 0.060204790 -0.465373700 1.005084930 O1 O 0.076222790 0.535632930 0.822546250 O2 O 0.120819180 -0.111932740 1.126597270 O3 O 0.625683170 0.249358820 0.952260820 #END data_TH1_01231 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 23.3228 _cell_length_b 21.1446 _cell_length_c 11.4075 _cell_angle_alpha 90.0 _cell_angle_beta 110.278 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.062389100 0.257941990 0.024833060 C2 C -0.084567520 0.476194030 0.044699410 C3 C 0.122860380 0.200980540 0.411780840 C4 C -0.040178290 0.318582460 -0.062643280 C5 C -0.074462170 0.372332920 -0.054864600 C6 C 0.110746750 0.076507330 0.480268250 C7 C 0.108317130 0.279100930 0.249533830 C8 C 0.144717390 0.184693380 0.546949900 C9 C -0.048857630 0.419304430 0.035609720 C10 C 0.096587810 0.154856480 0.319848020 C11 C -0.168332850 0.431290930 -0.131008090 C12 C 0.011564560 0.411925640 0.118460820 C13 C 0.119506340 0.287909310 0.011927400 C14 C 0.076025690 0.170829810 0.191939240 C15 C 0.110774390 0.344077910 0.192916490 C16 C 0.045093010 0.359495460 0.111009770 C17 C 0.198046560 0.305284230 -0.075910150 C18 C 0.018835360 0.312676410 0.019709780 C19 C 0.144957830 0.273033600 -0.076945430 C20 C 0.082021960 0.232327470 0.158157350 C21 C 0.280689870 0.386317570 0.016505160 C22 C 0.128363030 0.263423770 0.374330320 C23 C 0.197633930 0.366145220 0.104085910 C24 C 0.145821130 0.334714860 0.103222650 C25 C 0.224706800 0.351993980 0.014485670 C26 C 0.276272110 0.321904570 -0.165357760 C27 C 0.136410810 0.118550320 0.573297750 C28 C -0.146461740 0.478152890 -0.046279910 C29 C 0.304174740 0.367279110 -0.081088450 N1 N 0.091231530 0.093445780 0.356988450 N2 N -0.133939320 0.379716580 -0.136252110 N3 N 0.224794170 0.291454100 -0.163961260 H1 H 0.042105060 0.221832840 -0.045623190 H2 H 0.072419440 0.060518680 0.291049780 H3 H -0.060365850 0.282602940 -0.132806420 H4 H -0.152169290 0.346047050 -0.200910400 H5 H 0.029945720 0.448915130 0.187039980 H6 H 0.055818170 0.134878130 0.121726760 H7 H 0.131025800 0.380130150 0.263272520 H8 H 0.124744280 0.237060720 -0.147107080 H9 H 0.148790530 0.297821420 0.447370390 H10 H 0.219265020 0.402334410 0.172415720 H11 H 0.205641300 0.258014510 -0.228554720 H12 H 0.344857900 0.390505680 -0.084636600 H13 H -0.174810390 0.518362490 -0.044493980 H14 H 0.151393100 0.103688060 0.669963030 H15 H -0.214180910 0.431926860 -0.199321590 H16 H 0.104202130 0.027187190 0.498022880 H17 H 0.293045380 0.307136010 -0.238513560 O1 O 0.167735890 0.224233630 0.628515640 O2 O 0.304631780 0.427179960 0.094572360 O3 O -0.063066400 0.517657760 0.122953620 #END data_TH1_01232 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,1/2+y,1/2-z 4 1/2-x,-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,1/2-y,1/2+z 8 1/2+x,+y,1/2-z _cell_length_a 24.8526 _cell_length_b 22.5844 _cell_length_c 11.0662 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.173697000 0.853233200 0.051739150 C2 C 0.223476740 0.934958300 0.535818050 C3 C 0.105641190 0.682359760 0.135342100 C4 C 0.167084070 0.935003110 0.215153820 C5 C 0.179973530 0.953300410 0.333484770 C6 C 0.006482800 0.647262570 0.041913570 C7 C 0.175476470 0.756310580 0.151608620 C8 C 0.084625180 0.622817860 0.167944440 C9 C 0.209641710 0.916139660 0.410853120 C10 C 0.076375520 0.720427990 0.059046240 C11 C 0.175465610 1.027170980 0.489681670 C12 C 0.226324140 0.860327590 0.368508110 C13 C 0.229091290 0.837759780 0.000918590 C14 C 0.096695270 0.776791780 0.028713260 C15 C 0.228573760 0.783712700 0.192955370 C16 C 0.213778950 0.842394670 0.253046800 C17 C 0.302119340 0.838564510 -0.141167520 C18 C 0.183965050 0.880142820 0.176268030 C19 C 0.250069450 0.857056050 -0.107313580 C20 C 0.145682930 0.794107530 0.074890950 C21 C 0.387187620 0.781165870 -0.100383400 C22 C 0.155582220 0.701313240 0.181112440 C23 C 0.309726700 0.781987600 0.044412400 C24 C 0.258931210 0.799987740 0.077598310 C25 C 0.332258900 0.800957940 -0.065638560 C26 C 0.374755340 0.839981880 -0.284727360 C27 C 0.032571800 0.608542950 0.114735310 C28 C 0.203848250 0.993611990 0.568589510 C29 C 0.405838090 0.803880490 -0.216325080 N1 N 0.027239390 0.701654160 0.014145360 N2 N 0.163600240 1.008194640 0.375417680 N3 N 0.324395860 0.857156820 -0.249421170 H1 H 0.150690740 0.882374910 -0.007455940 H2 H 0.006367420 0.728964760 -0.040432010 H3 H 0.144167450 0.964015940 0.156162920 H4 H 0.142373330 1.034710580 0.319906670 H5 H 0.249094520 0.832763090 0.430279350 H6 H 0.073793300 0.805834120 -0.030246000 H7 H 0.251541480 0.754613320 0.252064720 H8 H 0.227141420 0.886080040 -0.166259230 H9 H 0.177123400 0.670971900 0.239599190 H10 H 0.333953050 0.753054090 0.100523140 H11 H 0.302758260 0.884064010 -0.303325160 H12 H 0.445522990 0.791076270 -0.246754830 H13 H 0.212589640 1.009871400 0.658398120 H14 H 0.015089900 0.565828640 0.135019660 H15 H 0.160561620 1.070845560 0.512394150 H16 H -0.032210310 0.637441780 0.001564860 H17 H 0.387922940 0.857293200 -0.371088000 O1 O 0.109528530 0.588990370 0.234350330 O2 O 0.414097390 0.748370700 -0.035793700 O3 O 0.249293250 0.903191410 0.604659110 #END data_TH1_01233 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,1/2-z 3 -x,1/2+y,-z 4 1/2-x,-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,1/2+z 7 +x,1/2-y,+z 8 1/2+x,+y,1/2-z _cell_length_a 13.8345 _cell_length_b 31.0985 _cell_length_c 14.8682 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.963142540 0.409125890 0.250056980 C2 C 0.758576280 0.571901010 0.250033990 C3 C 0.820830730 0.346668650 0.027392790 C4 C 0.968563700 0.492371850 0.250048880 C5 C 0.916253750 0.531284280 0.250036020 C6 C 0.925837520 0.308937570 -0.111800140 C7 C 0.818774120 0.385508500 0.168060440 C8 C 0.767005080 0.325685420 -0.047226870 C9 C 0.814516900 0.531070660 0.250040590 C10 C 0.922542730 0.347598880 0.028250030 C11 C 0.915579400 0.608615660 0.249971090 C12 C 0.765514240 0.491417010 0.250049160 C13 C 0.920925240 0.386213110 0.332012910 C14 C 0.972836250 0.367580560 0.099359450 C15 C 0.775126870 0.407852070 0.250055820 C16 C 0.816448990 0.453406890 0.250057980 C17 C 0.922536160 0.347589180 0.471859770 C18 C 0.918603080 0.454073370 0.250059810 C19 C 0.972831220 0.367574590 0.400755150 C20 C 0.920926370 0.386214440 0.168105940 C21 C 0.766998350 0.325682120 0.547341650 C22 C 0.769808890 0.365989930 0.098602970 C23 C 0.769805720 0.365989990 0.401514200 C24 C 0.818772030 0.385508310 0.332058170 C25 C 0.820824340 0.346663180 0.472720420 C26 C 0.925830020 0.308914510 0.611894110 C27 C 0.828182810 0.306915110 -0.116705700 C28 C 0.817785240 0.610665000 0.249976300 C29 C 0.828175240 0.306896740 0.616802390 N1 N 0.972555960 0.328558980 -0.041922740 N2 N 0.964278730 0.570356940 0.250005980 N3 N 0.972549910 0.328539190 0.542020810 H1 H 1.041957920 0.409660010 0.250053270 H2 H 1.045331710 0.329261880 -0.041171580 H3 H 1.047070090 0.492889390 0.250042350 H4 H 1.037075890 0.570433820 0.249997570 H5 H 0.687187090 0.492345990 0.250042660 H6 H 1.051341950 0.368120520 0.099383990 H7 H 0.696430660 0.407318990 0.250052190 H8 H 1.051337010 0.368109740 0.400727960 H9 H 0.691556820 0.364725290 0.095963570 H10 H 0.691553420 0.364727960 0.404151670 H11 H 1.045325800 0.329239300 0.541267130 H12 H 0.793341110 0.291136500 0.672965350 H13 H 0.781360140 0.641437690 0.249944040 H14 H 0.793350550 0.291163810 -0.172880510 H15 H 0.960765380 0.637060470 0.249940700 H16 H 0.972467840 0.295181490 -0.162761450 H17 H 0.972459350 0.295148150 0.662843730 O1 O 0.678340840 0.324546890 -0.049207990 O2 O 0.678334880 0.324525210 0.549301640 O3 O 0.669856380 0.572389700 0.250008640 #END data_TH1_01234 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,+y,1/2-z 4 1/2-x,1/2-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,-y,1/2+z 8 1/2+x,1/2+y,1/2-z _cell_length_a 31.9832 _cell_length_b 14.8249 _cell_length_c 13.8395 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.846615450 0.499954090 0.127207290 C2 C 0.688343520 0.499965250 -0.077285650 C3 C 0.907341590 0.723274320 -0.015052190 C4 C 0.765672330 0.499956200 0.132625780 C5 C 0.727836410 0.499966250 0.080334600 C6 C 0.944026510 0.862877380 0.089916480 C7 C 0.869578430 0.582192210 -0.017108290 C8 C 0.927743250 0.798113840 -0.068858080 C9 C 0.728044290 0.499961620 -0.021365100 C10 C 0.906436950 0.722414580 0.086622660 C11 C 0.652644260 0.500025770 0.079659870 C12 C 0.766601080 0.499955860 -0.070349550 C13 C 0.868895780 0.417759960 0.085005650 C14 C 0.887009080 0.651095630 0.136897710 C15 C 0.847854330 0.499955230 -0.060739740 C16 C 0.803559630 0.499949790 -0.019433080 C17 C 0.906453490 0.277506640 0.086616410 C18 C 0.802911420 0.499947970 0.082683730 C19 C 0.887019720 0.348817930 0.136892890 C20 C 0.868891860 0.582146590 0.085006660 C21 C 0.927756000 0.201805360 -0.068864390 C22 C 0.888556020 0.651854330 -0.066055530 C23 C 0.888560820 0.348056660 -0.066058500 C24 C 0.869581260 0.417714570 -0.017110270 C25 C 0.907354060 0.276643480 -0.015058280 C26 C 0.944060550 0.137065310 0.089909480 C27 C 0.945993090 0.867797380 -0.007702570 C28 C 0.650651770 0.500020340 -0.018098620 C29 C 0.946022730 0.132142760 -0.007709640 N1 N 0.924948940 0.792794100 0.136617750 N2 N 0.689844560 0.499993570 0.128341730 N3 N 0.924977550 0.207141680 0.136612110 H1 H 0.846095980 0.499957830 0.205993900 H2 H 0.924265380 0.792040740 0.209366940 H3 H 0.765168990 0.499962750 0.211103520 H4 H 0.689769680 0.500002060 0.201112320 H5 H 0.765697930 0.499962270 -0.148648130 H6 H 0.886483930 0.651071040 0.215374760 H7 H 0.848372800 0.499958870 -0.139407220 H8 H 0.886499250 0.348845200 0.215370030 H9 H 0.889785760 0.654501490 -0.144279030 H10 H 0.889788100 0.345411500 -0.144282220 H11 H 0.924296680 0.207897560 0.209361430 H12 H 0.961347950 0.075816560 -0.042530880 H13 H 0.620730410 0.500050450 -0.054510680 H14 H 0.961307830 0.924137710 -0.042522030 H15 H 0.624986260 0.500054210 0.124829110 H16 H 0.957401170 0.913988860 0.136529860 H17 H 0.957446830 0.085967610 0.136521940 O1 O 0.928850400 0.800100780 -0.157489950 O2 O 0.928881080 0.199839670 -0.157495490 O3 O 0.687868490 0.499990580 -0.165973160 #END data_TH1_01235 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 10.5031 _cell_length_b 12.7158 _cell_length_c 25.9569 _cell_angle_alpha 90.0 _cell_angle_beta 94.8498 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.593274700 0.035564800 0.177290420 C2 C 0.150643010 0.305948930 0.139228070 C3 C 0.830920940 0.234984770 0.279734240 C4 C 0.348186440 0.060841100 0.175023190 C5 C 0.242953050 0.128979460 0.165395620 C6 C 0.942634480 0.160943390 0.374044900 C7 C 0.698242500 0.203209790 0.200664010 C8 C 0.911758600 0.308094300 0.313108580 C9 C 0.260885040 0.233373800 0.149498460 C10 C 0.810774230 0.130585690 0.295127120 C11 C 0.016257310 0.158343620 0.162428420 C12 C 0.385526940 0.269001680 0.143319830 C13 C 0.656528600 0.042303020 0.126517070 C14 C 0.733951830 0.061937010 0.263166970 C15 C 0.628993680 0.228169280 0.147949760 C16 C 0.488348220 0.202611200 0.152700850 C17 C 0.750545400 -0.021654950 0.051373560 C18 C 0.469016110 0.097953980 0.168642730 C19 C 0.693029680 -0.041496960 0.097556720 C20 C 0.678789050 0.098554100 0.216580130 C21 C 0.831005300 0.104048160 -0.013593460 C22 C 0.773256210 0.270099060 0.231906710 C23 C 0.732110170 0.166145300 0.065463770 C24 C 0.675966560 0.146928980 0.110550880 C25 C 0.770446330 0.082155940 0.035036610 C26 C 0.844399320 -0.087424320 -0.023608000 C27 C 0.965844520 0.262160710 0.361551620 C28 C 0.026881090 0.259527310 0.147062410 C29 C 0.866262520 0.010426760 -0.041493950 N1 N 0.867644310 0.096255360 0.342216400 N2 N 0.120184490 0.094147690 0.171455000 N3 N 0.788382540 -0.104151160 0.021353250 H1 H 0.578301630 -0.045172700 0.189592220 H2 H 0.853101020 0.021523520 0.353153020 H3 H 0.333314950 -0.019584280 0.187278840 H4 H 0.107576900 0.019422610 0.182835780 H5 H 0.396126970 0.349783360 0.131045160 H6 H 0.719010470 -0.018490010 0.275404620 H7 H 0.643944430 0.308787300 0.135670610 H8 H 0.678109420 -0.121908110 0.109822970 H9 H 0.790635170 0.350894550 0.221172680 H10 H 0.748764710 0.245131000 0.051830100 H11 H 0.774051830 -0.178367740 0.033116860 H12 H 0.910785080 0.021084910 -0.077208620 H13 H -0.057177200 0.308344370 0.140233460 H14 H 1.025600150 0.311373790 0.387563810 H15 H -0.074855920 0.122490020 0.168442410 H16 H 0.981972530 0.125451320 0.409851200 H17 H 0.869924430 -0.157894310 -0.043799090 O1 O 0.930449460 0.399402980 0.300380570 O2 O 0.849214590 0.193996700 -0.028486200 O3 O 0.164304890 0.397246420 0.125355750 #END data_TH1_01236 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 10.8321 _cell_length_b 23.54 _cell_length_c 10.514 _cell_angle_alpha 90.0 _cell_angle_beta 81.6725 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.417490360 0.067134520 0.934505560 C2 C 0.192634800 0.185395430 1.394214070 C3 C 0.572160130 0.209706350 0.707494360 C4 C 0.388831680 0.077544920 1.182259570 C5 C 0.332413230 0.107369080 1.291763300 C6 C 0.820522690 0.210777230 0.591780420 C7 C 0.402536230 0.161384590 0.838502870 C8 C 0.619201330 0.260268130 0.630557090 C9 C 0.252667250 0.153625150 1.279433350 C10 C 0.650667980 0.163233840 0.722046550 C11 C 0.301372540 0.119660610 1.521251570 C12 C 0.229890870 0.169785900 1.156081110 C13 C 0.304489500 0.050602220 0.870918700 C14 C 0.605060700 0.115503380 0.795206680 C15 C 0.270473170 0.152486280 0.909108330 C16 C 0.284877820 0.140728600 1.049097520 C17 C 0.169268360 -0.011045480 0.772289640 C18 C 0.364765150 0.094350200 1.062820610 C19 C 0.277989270 -0.002904490 0.829344400 C20 C 0.482359120 0.114995990 0.852347820 C21 C -0.026019060 0.026682740 0.697926740 C22 C 0.447209910 0.207933290 0.767057510 C23 C 0.118492880 0.088930100 0.801385120 C24 C 0.224566920 0.096955800 0.857087290 C25 C 0.088894740 0.034752700 0.757944700 C26 C 0.035184330 -0.073540440 0.673724640 C27 C 0.750023420 0.256825190 0.573993410 C28 C 0.223824480 0.164472450 1.516092980 C29 C -0.045966680 -0.031347270 0.657063730 N1 N 0.773589770 0.165101760 0.663320340 N2 N 0.354675570 0.091571750 1.413275910 N3 N 0.139906490 -0.064312260 0.729437030 H1 H 0.479123850 0.031357100 0.945151900 H2 H 0.829598480 0.131801950 0.673858940 H3 H 0.450232330 0.041906620 1.192820850 H4 H 0.411772920 0.058463800 1.421872430 H5 H 0.168072910 0.205571460 1.149833240 H6 H 0.666418270 0.079856670 0.805837940 H7 H 0.208940740 0.188212520 0.898477950 H8 H 0.339404920 -0.038531670 0.839955560 H9 H 0.389175560 0.244379830 0.754007700 H10 H 0.054730950 0.123304040 0.788941050 H11 H 0.197549450 -0.097021370 0.739796820 H12 H -0.128013000 -0.039999560 0.612636410 H13 H 0.183109780 0.185817730 1.603256310 H14 H 0.789882210 0.292307550 0.516861990 H15 H 0.325610670 0.103511600 1.610886910 H16 H 0.917852620 0.207453930 0.550528480 H17 H 0.021925400 -0.116902590 0.643991290 O1 O 0.552233080 0.301213150 0.616759190 O2 O -0.097256240 0.066076240 0.684521010 O3 O 0.122857010 0.225849050 1.385462140 #END data_TH1_01237 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,1/2+y,1/2-z 4 1/2-x,-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,1/2-y,1/2+z 8 1/2+x,+y,1/2-z _cell_length_a 11.6802 _cell_length_b 21.6755 _cell_length_c 22.0231 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.956012050 0.948599070 0.570466470 C2 C 0.774213210 1.058459610 0.790370480 C3 C 0.725345950 0.794364050 0.551534090 C4 C 0.881445360 1.045208800 0.627252080 C5 C 0.837406640 1.070219020 0.681543920 C6 C 0.612402120 0.770697160 0.442493230 C7 C 0.856247990 0.857316500 0.609583780 C8 C 0.647066320 0.740363560 0.548255530 C9 C 0.820590350 1.032602360 0.732868770 C10 C 0.742528240 0.832905930 0.500913400 C11 C 0.767114890 1.157858950 0.737172340 C12 C 0.848351560 0.969530440 0.729307970 C13 C 1.066702240 0.918443750 0.592474710 C14 C 0.816971300 0.883982320 0.504533400 C15 C 0.925720080 0.878080800 0.664687180 C16 C 0.891337540 0.945040070 0.676356390 C17 C 1.267468550 0.894582180 0.593102730 C18 C 0.907820640 0.983325630 0.625145610 C19 C 1.173623660 0.925886670 0.567169060 C20 C 0.872746690 0.895652280 0.558411220 C21 C 1.350633470 0.823039810 0.671822460 C22 C 0.783562060 0.807484180 0.605966170 C23 C 1.142002620 0.849606810 0.668920200 C24 C 1.050309730 0.880121510 0.643667430 C25 C 1.252315260 0.856284060 0.644083390 C26 C 1.468784200 0.871307260 0.592881890 C27 C 0.592098040 0.731841350 0.489438630 C28 C 0.748907370 1.124262920 0.788120670 C29 C 1.460088780 0.833821510 0.641870230 N1 N 0.685115970 0.819879350 0.447408460 N2 N 0.809983210 1.132268420 0.685179460 N3 N 1.376125430 0.901059570 0.568755130 H1 H 0.968705210 0.978159580 0.530968760 H2 H 0.697539260 0.847517960 0.411244260 H3 H 0.894098560 1.074636590 0.587898280 H4 H 0.822078770 1.159097700 0.648398890 H5 H 0.834401630 0.941810850 0.769602820 H6 H 0.829640800 0.913439640 0.465202440 H7 H 0.913037210 0.848564220 0.704123790 H8 H 1.186236330 0.955331380 0.527823880 H9 H 0.768497680 0.776932710 0.644107150 H10 H 1.133180070 0.819792050 0.708159800 H11 H 1.386770580 0.928485780 0.532276120 H12 H 1.535008520 0.810921430 0.659897240 H13 H 0.714881220 1.145854130 0.828550250 H14 H 0.534078410 0.693330080 0.484124540 H15 H 0.748850550 1.206785480 0.734644160 H16 H 0.572367500 0.765105150 0.398471120 H17 H 1.549352060 0.879875250 0.570032520 O1 O 0.630925170 0.706221900 0.591891830 O2 O 1.339172700 0.789425600 0.716264280 O3 O 0.758901950 1.026419020 0.835605030 #END data_TH1_01238 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,1/2+z 3 1/2-x,1/2+y,1/2+z 4 1/2+x,1/2-y,+z _cell_length_a 16.4634 _cell_length_b 22.1664 _cell_length_c 11.3968 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.565341790 0.198984730 0.722389620 C2 C 0.588608880 0.089276520 1.183136800 C3 C 0.463030480 0.371376230 0.817282510 C4 C 0.651613110 0.143388570 0.878653870 C5 C 0.654874370 0.117150600 0.991259560 C6 C 0.531474480 0.479169050 0.739224490 C7 C 0.464898200 0.262452390 0.822475000 C8 C 0.424545980 0.429154880 0.853406440 C9 C 0.585899940 0.116816680 1.064225420 C10 C 0.532483040 0.370722900 0.745278280 C11 C 0.731171110 0.065511750 1.140568990 C12 C 0.513429680 0.143080520 1.023268910 C13 C 0.493515020 0.165763970 0.667375460 C14 C 0.568466900 0.315667270 0.711547190 C15 C 0.437003130 0.198960720 0.855548300 C16 C 0.510135350 0.168711520 0.913393270 C17 C 0.421199800 0.109103740 0.521292090 C18 C 0.579839570 0.168740990 0.840994570 C19 C 0.492859470 0.137918530 0.559368900 C20 C 0.534629350 0.262429720 0.750131520 C21 C 0.275404470 0.078501190 0.553215740 C22 C 0.429857310 0.316230480 0.855305060 C23 C 0.353876980 0.137583910 0.702371880 C24 C 0.423761570 0.165732350 0.739676010 C25 C 0.351320650 0.108741090 0.592436990 C26 C 0.349924650 0.052374690 0.373802580 C27 C 0.464695730 0.482958680 0.808244780 C28 C 0.667106820 0.063683700 1.215044860 C29 C 0.280688940 0.050373340 0.437877080 N1 N 0.564993530 0.425064110 0.708000810 N2 N 0.726112690 0.091283090 1.031814190 N3 N 0.418501150 0.080687670 0.413142280 H1 H 0.619142010 0.198997180 0.666572430 H2 H 0.614689880 0.424490440 0.656483440 H3 H 0.705188760 0.143412330 0.823029060 H4 H 0.775392810 0.091575810 0.979460360 H5 H 0.461413830 0.142098700 1.081554200 H6 H 0.622056530 0.315657730 0.655950330 H7 H 0.383286320 0.198952460 0.911285230 H8 H 0.546457370 0.137942700 0.503788860 H9 H 0.376375860 0.318267620 0.910644850 H10 H 0.299074400 0.136507170 0.755052640 H11 H 0.468572270 0.081003380 0.362379200 H12 H 0.227419330 0.027619310 0.404322160 H13 H 0.673031980 0.042970260 1.300541810 H14 H 0.439613560 0.526451620 0.831423450 H15 H 0.789944660 0.046732920 1.162722840 H16 H 0.562122960 0.518633520 0.704853800 H17 H 0.355000280 0.031742490 0.287959430 O1 O 0.363987240 0.430671010 0.916166430 O2 O 0.213839490 0.077705280 0.613949990 O3 O 0.529136670 0.088551620 1.248080340 #END data_TH1_01239 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,1/2+z 3 1/2-x,1/2+y,1/2+z 4 1/2+x,1/2-y,+z _cell_length_a 14.0851 _cell_length_b 10.0221 _cell_length_c 17.979 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.319682950 0.813017900 0.547328690 C2 C 0.053289240 0.800751680 0.793192690 C3 C 0.123421400 0.808265240 0.363149200 C4 C 0.260823700 0.912777000 0.671957570 C5 C 0.194740090 0.906568320 0.730764330 C6 C 0.136138810 0.993695720 0.248020420 C7 C 0.183209250 0.721951230 0.479508490 C8 C 0.053376170 0.800702330 0.301410030 C9 C 0.123365570 0.808286810 0.731474010 C10 C 0.194793260 0.906549650 0.363869470 C11 C 0.136010500 0.993789470 0.846572380 C12 C 0.118764450 0.716031770 0.672578740 C13 C 0.359956200 0.671489390 0.547323390 C14 C 0.260851090 0.912776670 0.422692770 C15 C 0.188434200 0.630398500 0.547319590 C16 C 0.183199230 0.721943580 0.615135740 C17 C 0.480108360 0.501496860 0.547279860 C18 C 0.254530340 0.821135550 0.615102790 C19 C 0.454697960 0.637577350 0.547305690 C20 C 0.254537450 0.821146350 0.479552720 C21 C 0.435777110 0.257824570 0.547248820 C22 C 0.118799270 0.716021740 0.422048480 C23 C 0.313617640 0.439447310 0.547297100 C24 C 0.288684820 0.572211760 0.547318390 C25 C 0.409838300 0.401648900 0.547276240 C26 C 0.601602680 0.332897230 0.547220830 C27 C 0.065838390 0.901777010 0.243949290 C28 C 0.065705260 0.901876240 0.850631980 C29 C 0.537610560 0.232023300 0.547214590 N1 N 0.199161580 0.997193540 0.305830770 N2 N 0.199077300 0.997241120 0.788790370 N3 N 0.574741840 0.463998780 0.547251620 H1 H 0.374699070 0.889575190 0.547330960 H2 H 0.250289250 1.067433400 0.306459000 H3 H 0.315633230 0.989020280 0.671936980 H4 H 0.250202770 1.067484250 0.788166640 H5 H 0.062983660 0.641615660 0.674758770 H6 H 0.315663220 0.989016380 0.422718590 H7 H 0.133496370 0.553963930 0.547314630 H8 H 0.509480510 0.713858920 0.547302950 H9 H 0.063029240 0.641591010 0.419853440 H10 H 0.261239340 0.360201330 0.547287860 H11 H 0.624903860 0.535609580 0.547253430 H12 H 0.561102100 0.129281330 0.547182970 H13 H 0.016906370 0.901749200 0.897078380 H14 H 0.017073260 0.901616340 0.197481330 H15 H 0.146351630 1.069658710 0.888708400 H16 H 0.146506850 1.069538810 0.205873660 H17 H 0.677522890 0.315678470 0.547197090 O1 O -0.009386930 0.715780480 0.299781250 O2 O 0.375563140 0.169284190 0.547222080 O3 O -0.009480060 0.715838250 0.794810420 #END data_TH1_01240 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 16.138 _cell_length_b 19.3384 _cell_length_c 10.0204 _cell_angle_alpha 90.0 _cell_angle_beta 59.1203 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.174395030 0.700540890 0.537152830 C2 C 0.506713510 0.687851000 0.613721960 C3 C -0.050692280 0.646736230 1.002054200 C4 C 0.328640330 0.758277720 0.504173090 C5 C 0.408565350 0.753257820 0.524722400 C6 C -0.216648270 0.727177660 1.165061590 C7 C 0.103485600 0.626646420 0.768854350 C8 C -0.125345900 0.625090550 1.161892240 C9 C 0.422694900 0.693734790 0.591480800 C10 C -0.062984120 0.706442800 0.933705840 C11 C 0.552633620 0.803577580 0.497919160 C12 C 0.355851210 0.639136220 0.637612280 C13 C 0.185268870 0.635040350 0.444279520 C14 C 0.008273540 0.726477030 0.782047550 C15 C 0.198864690 0.589965630 0.660852200 C16 C 0.277800530 0.643946220 0.617651690 C17 C 0.194191080 0.566570290 0.237358000 C18 C 0.264458470 0.704007630 0.550449580 C19 C 0.183003790 0.631445430 0.308937600 C20 C 0.090242580 0.686718840 0.701570970 C21 C 0.219362860 0.437627500 0.228574930 C22 C 0.033858500 0.607170230 0.916885010 C23 C 0.209478390 0.511665850 0.441392720 C24 C 0.198566750 0.574939470 0.511420690 C25 C 0.207486750 0.506324970 0.303008090 C26 C 0.202887210 0.498990140 0.029056950 C27 C -0.209316770 0.670399620 1.237491440 C28 C 0.570414820 0.747839030 0.561291810 C29 C 0.215917240 0.439121010 0.086079910 N1 N -0.146265440 0.745277450 1.017808200 N2 N 0.474454230 0.806911640 0.479470930 N3 N 0.192252450 0.561153860 0.101174820 H1 H 0.164135250 0.746894990 0.485305120 H2 H -0.154910970 0.787979010 0.968674920 H3 H 0.318392180 0.804441490 0.452538190 H4 H 0.464199460 0.849454780 0.431737320 H5 H 0.368760000 0.594029400 0.688638590 H6 H -0.001914780 0.772645290 0.730356450 H7 H 0.209105120 0.543684070 0.712632960 H8 H 0.172776530 0.677626910 0.257329320 H9 H 0.041145020 0.561499370 0.972770840 H10 H 0.219829200 0.464332870 0.488994410 H11 H 0.182729230 0.604328120 0.054404650 H12 H 0.224102770 0.390750620 0.026325890 H13 H 0.632902570 0.746761050 0.574337320 H14 H -0.266245130 0.657454290 1.354075040 H15 H 0.599136000 0.848607600 0.458287660 H16 H -0.278468630 0.761444460 1.219355810 H17 H 0.200132930 0.501118900 -0.076619080 O1 O -0.115956370 0.573217440 1.223525450 O2 O 0.231002980 0.384500240 0.284027620 O3 O 0.520275160 0.636395490 0.671746150 #END data_TH1_01241 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,+y,1/2-z 4 1/2-x,1/2-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,-y,1/2+z 8 1/2+x,1/2+y,1/2-z _cell_length_a 28.5088 _cell_length_b 22.1218 _cell_length_c 13.2175 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.809922640 0.833851050 0.251835560 C2 C 0.624859130 0.869550230 0.079730850 C3 C 0.891216240 0.947500940 0.052854620 C4 C 0.722276550 0.860700390 0.277092470 C5 C 0.677820040 0.868973190 0.232441290 C6 C 0.952984710 1.034112660 0.128446550 C7 C 0.834662670 0.868324310 0.083750210 C8 C 0.918124800 0.985091790 -0.020154760 C9 C 0.671574500 0.860956360 0.127664980 C10 C 0.896608570 0.955183640 0.157920740 C11 C 0.596044210 0.893506180 0.250015840 C12 C 0.710371130 0.844538180 0.067850340 C13 C 0.822502420 0.770063290 0.216846280 C14 C 0.870917500 0.919278430 0.226462740 C15 C 0.799310760 0.818762740 0.057993380 C16 C 0.753786870 0.836446980 0.111298510 C17 C 0.848151770 0.667120580 0.233067100 C18 C 0.759579540 0.844635970 0.216612460 C19 C 0.837994480 0.723563830 0.277517970 C20 C 0.840408760 0.876497320 0.189078970 C21 C 0.853168200 0.599005150 0.080568070 C22 C 0.859768220 0.903407550 0.016964880 C23 C 0.826673340 0.706710900 0.068280180 C24 C 0.816745160 0.761831620 0.111532150 C25 C 0.842567300 0.658323710 0.128293200 C26 C 0.873941310 0.564171480 0.251040100 C27 C 0.949447240 1.029028990 0.026612900 C28 C 0.587657410 0.886515090 0.149833100 C29 C 0.869326660 0.552716640 0.150870140 N1 N 0.927581690 0.998613890 0.193014520 N2 N 0.639577680 0.885144550 0.291108530 N3 N 0.863803390 0.619421440 0.291934090 H1 H 0.814371410 0.840178790 0.333092720 H2 H 0.931385430 1.004033290 0.268222330 H3 H 0.726723500 0.867000550 0.358027170 H4 H 0.644127490 0.890860170 0.366061730 H5 H 0.704408020 0.838719570 -0.012560130 H6 H 0.875337320 0.925565480 0.307407280 H7 H 0.794869270 0.812449410 -0.023142100 H8 H 0.842425030 0.729882960 0.358452710 H9 H 0.856416220 0.898608280 -0.064332890 H10 H 0.822742050 0.698485900 -0.012123180 H11 H 0.867774510 0.625817140 0.366886450 H12 H 0.877633720 0.508524350 0.120801920 H13 H 0.552817150 0.893457760 0.119606210 H14 H 0.970018460 1.057786580 -0.022483320 H15 H 0.568855070 0.906082950 0.303248370 H16 H 0.976058670 1.066480670 0.164561750 H17 H 0.885891770 0.530359940 0.304417410 O1 O 0.913905350 0.979091840 -0.112029340 O2 O 0.848537640 0.590440280 -0.010642380 O3 O 0.618702460 0.862792390 -0.011485030 #END data_TH1_01242 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 9.7998 _cell_length_b 15.2712 _cell_length_c 19.2237 _cell_angle_alpha 90.0 _cell_angle_beta 59.9155 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.436707290 0.284975870 0.317263480 C2 C 0.410423090 0.425797980 0.603915560 C3 C 0.251810610 0.505191580 0.250053390 C4 C 0.576553860 0.316822080 0.398597790 C5 C 0.565527980 0.351736660 0.469141670 C6 C 0.408521360 0.572579650 0.094326330 C7 C 0.239530500 0.399390080 0.346429750 C8 C 0.181219620 0.581208540 0.231114610 C9 C 0.423461990 0.388784370 0.529267790 C10 C 0.394544940 0.467694590 0.191011180 C11 C 0.687512800 0.383454650 0.548061370 C12 C 0.292178950 0.390556020 0.518059010 C13 C 0.300038420 0.219806450 0.351486550 C14 C 0.460399070 0.395612820 0.209637520 C15 C 0.172768940 0.353093470 0.427483420 C16 C 0.302725070 0.356513530 0.449245680 C17 C 0.170180630 0.081910770 0.366682680 C18 C 0.446088730 0.319491910 0.389334600 C19 C 0.307962480 0.133505440 0.328992570 C20 C 0.382932180 0.362347210 0.286577120 C21 C -0.119476750 0.064147070 0.466575100 C22 C 0.175427270 0.469738510 0.328140160 C23 C 0.022236420 0.206314950 0.448100420 C24 C 0.156591280 0.256771240 0.411376840 C25 C 0.026584490 0.117915470 0.426409390 C26 C 0.042491790 -0.056782910 0.380903320 C27 C 0.271750610 0.611672440 0.148249540 C28 C 0.554535040 0.419981870 0.608147770 C29 C -0.099234600 -0.026222720 0.438717800 N1 N 0.469445760 0.502727980 0.114219250 N2 N 0.694536650 0.350104530 0.480331700 N3 N 0.174097340 -0.005100490 0.345454910 H1 H 0.547351490 0.256424980 0.271058210 H2 H 0.571562940 0.475793910 0.072066540 H3 H 0.686742690 0.288379670 0.352557840 H4 H 0.796072920 0.323568890 0.437229630 H5 H 0.184545110 0.419531970 0.565456740 H6 H 0.570606870 0.367152770 0.163633040 H7 H 0.062296130 0.381607680 0.473616160 H8 H 0.418188930 0.105088390 0.282962670 H9 H 0.065743530 0.500085580 0.372222600 H10 H -0.090112050 0.232074160 0.494275380 H11 H 0.276971280 -0.030727080 0.302703330 H12 H -0.201208010 -0.068750950 0.465612200 H13 H 0.552711990 0.445807910 0.660994930 H14 H 0.226604790 0.666840940 0.130664130 H15 H 0.795677510 0.378541710 0.550140400 H16 H 0.477390940 0.594287360 0.032515700 H17 H 0.059805860 -0.123705180 0.359441410 O1 O 0.056898740 0.614835270 0.281761410 O2 O -0.245818820 0.094338700 0.518763530 O3 O 0.287621550 0.458405260 0.657022650 #END data_TH1_01243 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 29.2678 _cell_length_b 11.2559 _cell_length_c 22.8484 _cell_angle_alpha 90.0 _cell_angle_beta 64.8818 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.052372450 0.878113780 0.145734630 C2 C 0.104740660 1.034996720 -0.116757410 C3 C 0.200643110 0.792721700 0.130715970 C4 C 0.046022430 1.037207660 0.067629650 C5 C 0.059570540 1.072274150 0.003140980 C6 C 0.234856810 0.880802260 0.219007700 C7 C 0.134695920 0.779609600 0.093888580 C8 C 0.252181580 0.759611170 0.122604590 C9 C 0.090211090 0.998960250 -0.048553430 C10 C 0.169575080 0.866838880 0.181713510 C11 C 0.055417210 1.216006330 -0.072328670 C12 C 0.107209760 0.889905550 -0.035030340 C13 C 0.028883120 0.756168820 0.147594130 C14 C 0.120762980 0.897648140 0.188947170 C15 C 0.109052220 0.740992240 0.051054140 C16 C 0.094026350 0.855538160 0.027880130 C17 C -0.033399120 0.601752110 0.187879710 C18 C 0.063231570 0.929991590 0.079347550 C19 C -0.017140870 0.717544590 0.193135700 C20 C 0.103879480 0.854109170 0.145317340 C21 C -0.019865180 0.404335900 0.130860760 C22 C 0.182325970 0.749628670 0.086905610 C23 C 0.043727780 0.568632150 0.091110270 C24 C 0.059658270 0.681616450 0.096165030 C25 C -0.003117420 0.526616450 0.136902010 C26 C -0.096270950 0.448334890 0.229075770 C27 C 0.266617570 0.809975450 0.171084860 C28 C 0.084742050 1.149736750 -0.124210070 C29 C -0.069000840 0.371652850 0.181284630 N1 N 0.187705240 0.909113780 0.224750390 N2 N 0.042909000 1.179557800 -0.010316760 N3 N -0.079479250 0.560156850 0.232875390 H1 H 0.028614450 0.935597320 0.185424110 H2 H 0.165410650 0.962132460 0.261205190 H3 H 0.022359680 1.094440510 0.107177570 H4 H 0.020991010 1.231878510 0.026746590 H5 H 0.130742460 0.835505820 -0.075892230 H6 H 0.097084960 0.954903750 0.228473370 H7 H 0.132777650 0.683600440 0.011424350 H8 H -0.040794990 0.774822220 0.232665900 H9 H 0.207165190 0.692766160 0.048176480 H10 H 0.066152450 0.508621340 0.052451770 H11 H -0.101085180 0.614069590 0.269312100 H12 H -0.083316970 0.283746210 0.179604080 H13 H 0.093978160 1.181023460 -0.172687700 H14 H 0.303701280 0.789210430 0.167836640 H15 H 0.040213360 1.301440940 -0.076910180 H16 H 0.244915470 0.919024700 0.255452490 H17 H -0.132841490 0.425644040 0.266945220 O1 O 0.279847300 0.695128220 0.078450230 O2 O 0.005998080 0.337464370 0.086779390 O3 O 0.131435960 0.972339100 -0.162493790 #END data_TH1_01244 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 26.5678 _cell_length_b 11.188 _cell_length_c 26.8213 _cell_angle_alpha 90.0 _cell_angle_beta 50.8732 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.395024920 0.625336940 0.299223920 C2 C 0.385249930 0.143560700 0.384773890 C3 C 0.199680930 0.740064500 0.453671810 C4 C 0.444916460 0.461659610 0.324543940 C5 C 0.440877260 0.343930120 0.345570790 C6 C 0.175064880 0.954938110 0.518148910 C7 C 0.276867440 0.599705520 0.371306750 C8 C 0.131127500 0.774007310 0.506441470 C9 C 0.390010420 0.267886870 0.362539070 C10 C 0.251285890 0.814274010 0.436351750 C11 C 0.484352750 0.187614410 0.370086930 C12 C 0.343091780 0.310959070 0.358249230 C13 C 0.393717800 0.604503190 0.243760440 C14 C 0.316107400 0.781205330 0.386227410 C15 C 0.300517850 0.486580170 0.330311890 C16 C 0.346954900 0.425838280 0.337739650 C17 C 0.428492990 0.623357800 0.136934050 C18 C 0.398289150 0.501279770 0.320839820 C19 C 0.436504850 0.651492100 0.182798420 C20 C 0.328240580 0.675047340 0.354390180 C21 C 0.368644080 0.518105010 0.105135710 C22 C 0.213630970 0.632128370 0.420239520 C23 C 0.334638220 0.501752060 0.215789200 C24 C 0.342381080 0.529119300 0.260616270 C25 C 0.377576780 0.548400520 0.153095920 C26 C 0.464153780 0.643499020 0.029683260 C27 C 0.123247330 0.887721740 0.537177850 C28 C 0.436735650 0.109974210 0.387107310 C29 C 0.416259340 0.572049230 0.042089810 N1 N 0.237406670 0.920438490 0.469341400 N2 N 0.486970310 0.301303090 0.349855830 N3 N 0.470669710 0.669142950 0.075201700 H1 H 0.434640270 0.683504740 0.286194860 H2 H 0.274406640 0.973401490 0.456867500 H3 H 0.484367200 0.519629780 0.311563290 H4 H 0.523322630 0.355870660 0.337693830 H5 H 0.304545260 0.250214240 0.371664320 H6 H 0.355582880 0.839116440 0.373232980 H7 H 0.260959580 0.428503010 0.343326270 H8 H 0.475957000 0.709435200 0.169837380 H9 H 0.172826590 0.576993720 0.434728100 H10 H 0.295943240 0.444340790 0.226717020 H11 H 0.507067000 0.722759380 0.063742590 H12 H 0.412385770 0.553452790 0.005051920 H13 H 0.435997960 0.020596170 0.402922880 H14 H 0.074502390 0.917459180 0.575965180 H15 H 0.523004790 0.164270620 0.371499920 H16 H 0.170168240 1.039643270 0.540402710 H17 H 0.499962810 0.684361400 -0.016851120 O1 O 0.085463870 0.710508790 0.522269270 O2 O 0.324544820 0.452947850 0.118297540 O3 O 0.341262270 0.075899450 0.399803550 #END data_TH1_01245 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 13.4379 _cell_length_b 11.6201 _cell_length_c 20.1027 _cell_angle_alpha 90.0 _cell_angle_beta 86.1855 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.394695240 0.828678700 0.288847810 C2 C 0.284910830 1.148111120 0.084511440 C3 C 0.108403170 0.784090390 0.396037720 C4 C 0.396227760 0.883514130 0.163909920 C5 C 0.368190330 0.963232200 0.115694370 C6 C 0.031078620 0.565858010 0.425066100 C7 C 0.241077770 0.902512630 0.346319330 C8 C 0.009246320 0.775159650 0.433176680 C9 C 0.314875180 1.063421590 0.134907580 C10 C 0.162517240 0.684984700 0.375809580 C11 C 0.366566200 1.019767570 0.000690610 C12 C 0.289819620 1.083087460 0.203042550 C13 C 0.451206930 0.905203330 0.335298290 C14 C 0.256485640 0.694471230 0.340624970 C15 C 0.296170290 1.013192980 0.325663120 C16 C 0.317118320 1.005375590 0.250169990 C17 C 0.586230510 0.963486300 0.400176230 C18 C 0.370651190 0.905106120 0.230205420 C19 C 0.544363050 0.883690770 0.357179260 C20 C 0.294650750 0.802300940 0.326298780 C21 C 0.577148620 1.148439320 0.465820380 C22 C 0.149376200 0.893087980 0.380658490 C23 C 0.438702040 1.083261520 0.397286640 C24 C 0.397720100 1.005473790 0.355322320 C25 C 0.533757320 1.063673400 0.420492360 C26 C 0.722316040 1.020190430 0.464827450 C27 C -0.024758650 0.657630830 0.445944520 C28 C 0.315282760 1.117704890 0.015802700 C29 C 0.675852410 1.118127940 0.486237610 N1 N 0.122002090 0.577836610 0.391014190 N2 N 0.392722050 0.944097050 0.048604740 N3 N 0.679756480 0.944433240 0.423099100 H1 H 0.435992470 0.751328540 0.273414560 H2 H 0.160852180 0.507039180 0.376492800 H3 H 0.437360630 0.806454980 0.148558580 H4 H 0.430867630 0.872349020 0.034969670 H5 H 0.248745650 1.161007510 0.216206420 H6 H 0.297647450 0.617448470 0.325242090 H7 H 0.254928490 1.090421740 0.341072300 H8 H 0.585475570 0.806631970 0.341800670 H9 H 0.105861040 0.967695010 0.396929590 H10 H 0.400226960 1.161183540 0.413843550 H11 H 0.717169340 0.872688880 0.408499230 H12 H 0.711485690 1.176349000 0.519252780 H13 H 0.295679670 1.175858800 -0.023246230 H14 H -0.096424630 0.645329860 0.472779530 H15 H 0.389775710 0.995748250 -0.050049770 H16 H 0.007057740 0.477927770 0.434087400 H17 H 0.795635660 0.996234350 0.479458410 O1 O -0.039099320 0.860540440 0.451229970 O2 O 0.532568030 1.236280320 0.484117230 O3 O 0.238378650 1.235951130 0.100259930 #END data_TH1_01246 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,+y,1/2-z 4 1/2-x,1/2-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,-y,1/2+z 8 1/2+x,1/2+y,1/2-z _cell_length_a 31.2963 _cell_length_b 12.3408 _cell_length_c 14.1718 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.117268540 0.736477550 0.421148850 C2 C -0.044785420 0.618059970 0.590737400 C3 C 0.202337650 0.539301280 0.588130140 C4 C 0.039288140 0.670095990 0.401124650 C5 C 0.000397540 0.641959460 0.444971810 C6 C 0.262915660 0.404731750 0.504103380 C7 C 0.145082830 0.669225120 0.571965680 C8 C 0.230622450 0.473589490 0.650049250 C9 C -0.003930150 0.647519710 0.543708650 C10 C 0.205864240 0.534157670 0.489221260 C11 C -0.072288110 0.580531000 0.431914740 C12 C 0.031148700 0.681602790 0.598281010 C13 C 0.124878860 0.850498820 0.459603320 C14 C 0.178879070 0.596842670 0.431187730 C15 C 0.110098140 0.747440100 0.603777010 C16 C 0.069130810 0.709091190 0.555608270 C17 C 0.140697470 1.040786270 0.453686530 C18 C 0.073050590 0.703156650 0.456385810 C19 C 0.134603110 0.941053950 0.407045300 C20 C 0.148959050 0.663309210 0.472734520 C21 C 0.143270630 1.152614160 0.602418440 C22 C 0.171449240 0.607988760 0.628496070 C23 C 0.126945010 0.953925950 0.604229350 C24 C 0.120988210 0.856517520 0.558827950 C25 C 0.136914510 1.047888410 0.552456860 C26 C 0.156611100 1.231239010 0.446131050 C27 C 0.261190750 0.405904300 0.599594190 C28 C -0.078566850 0.584086820 0.526425170 C29 C 0.153439920 1.243615650 0.540834800 N1 N 0.236290950 0.466484970 0.449700800 N2 N -0.034175730 0.608364870 0.391452680 N3 N 0.150515690 1.133388540 0.402923560 H1 H 0.120274850 0.731877180 0.344592210 H2 H 0.238758940 0.462932420 0.378913040 H3 H 0.042296680 0.665521950 0.324870930 H4 H -0.031006930 0.604440690 0.320816050 H5 H 0.026790810 0.685004140 0.674105330 H6 H 0.181861950 0.592286320 0.354928220 H7 H 0.107097240 0.752024940 0.680218440 H8 H 0.137598090 0.936442340 0.330790690 H9 H 0.169542780 0.610120690 0.704847580 H10 H 0.124260810 0.962082220 0.680157810 H11 H 0.153207400 1.128119610 0.332256720 H12 H 0.158447370 1.322111370 0.572924450 H13 H -0.109099040 0.561549050 0.556307090 H14 H 0.282694680 0.356098490 0.640681150 H15 H -0.097001110 0.555523280 0.383034980 H16 H 0.285404240 0.354983800 0.465388350 H17 H 0.164136440 1.297885760 0.399253500 O1 O 0.228037390 0.476924270 0.736426930 O2 O 0.140123850 1.160464380 0.688482870 O3 O -0.049189330 0.622339490 0.676723740 #END data_TH1_01247 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 18.8475 _cell_length_b 12.5722 _cell_length_c 28.6251 _cell_angle_alpha 90.0 _cell_angle_beta 63.9267 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.254661120 0.389157400 0.381047300 C2 C -0.042569830 0.612403640 0.444001890 C3 C 0.344028520 0.549674850 0.477443370 C4 C 0.102924560 0.382251350 0.413838860 C5 C 0.031860370 0.439368740 0.428874100 C6 C 0.397981150 0.436576970 0.539272710 C7 C 0.288469000 0.549461750 0.415803030 C8 C 0.374057930 0.610217500 0.509693880 C9 C 0.031998820 0.551313160 0.428235100 C10 C 0.342677110 0.437737200 0.477893010 C11 C -0.109115760 0.439237330 0.459336220 C12 C 0.104163310 0.605679490 0.412360400 C13 C 0.305207600 0.434681830 0.326990710 C14 C 0.314084220 0.381143150 0.447148510 C15 C 0.256518370 0.596047340 0.379525730 C16 C 0.173578820 0.550065100 0.397674980 C17 C 0.390776950 0.431321030 0.235336690 C18 C 0.172616560 0.437656370 0.398490950 C19 C 0.346762920 0.376784500 0.282352030 C20 C 0.287439560 0.437053980 0.416610650 C21 C 0.438508280 0.601615530 0.184600330 C22 C 0.316400010 0.604565110 0.445833760 C23 C 0.349231960 0.600182420 0.280211000 C24 C 0.306244810 0.547089350 0.326133920 C25 C 0.392306860 0.543233560 0.233949410 C26 C 0.476463280 0.426106320 0.143569330 C27 C 0.400894840 0.544121310 0.540628810 C28 C -0.113092640 0.546817990 0.459608770 C29 C 0.480432110 0.533508580 0.139561350 N1 N 0.369902660 0.383938510 0.509040650 N2 N -0.039249770 0.386085040 0.444526590 N3 N 0.433231460 0.375489840 0.189750040 H1 H 0.253881870 0.302430060 0.381687480 H2 H 0.368882620 0.303843810 0.509301720 H3 H 0.102174460 0.295864220 0.414472380 H4 H -0.039210900 0.305984850 0.444956740 H5 H 0.102275580 0.691853230 0.412304180 H6 H 0.313296640 0.294756070 0.447773870 H7 H 0.257295220 0.682643640 0.378890610 H8 H 0.345978480 0.290398140 0.283003770 H9 H 0.318225830 0.690719160 0.446354330 H10 H 0.351624990 0.686260280 0.277847370 H11 H 0.432053410 0.295416800 0.190832810 H12 H 0.515162760 0.571201880 0.102462230 H13 H -0.169281720 0.586549420 0.471537830 H14 H 0.423433110 0.583439100 0.564956140 H15 H -0.160859440 0.389197570 0.470791380 H16 H 0.417648770 0.386162600 0.561976950 H17 H 0.507195590 0.374217480 0.110547660 O1 O 0.375699500 0.707817210 0.509847610 O2 O 0.440610520 0.699157540 0.182591970 O3 O -0.043682670 0.710017860 0.443726290 #END data_TH1_01248 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,+y,1/2-z 4 1/2-x,1/2-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,-y,1/2+z 8 1/2+x,1/2+y,1/2-z _cell_length_a 23.1752 _cell_length_b 16.2234 _cell_length_c 16.1964 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.702471600 0.661336880 0.504290040 C2 C 0.590681390 0.650406350 0.824459620 C3 C 0.867312490 0.762757280 0.574894460 C4 C 0.645897270 0.578607850 0.614517310 C5 C 0.619158630 0.578381340 0.692715590 C6 C 0.970522160 0.688937180 0.526484720 C7 C 0.763093750 0.763737410 0.574173500 C8 C 0.922556560 0.801095130 0.601467300 C9 C 0.618747460 0.649904460 0.741898010 C10 C 0.866759600 0.690794960 0.526362530 C11 C 0.566604530 0.505518380 0.797910380 C12 C 0.645440930 0.721854590 0.711963970 C13 C 0.672497200 0.733841730 0.462074210 C14 C 0.814118690 0.654975360 0.501506450 C15 C 0.702314830 0.794346720 0.593993980 C16 C 0.671560740 0.722188600 0.635659320 C17 C 0.621428720 0.805483130 0.354865820 C18 C 0.671662680 0.649945270 0.586885500 C19 C 0.647436470 0.732896190 0.384989880 C20 C 0.763144690 0.691469260 0.525437200 C21 C 0.593733900 0.954800620 0.371623030 C22 C 0.814513340 0.798613790 0.598372910 C23 C 0.646988870 0.876919370 0.481277770 C24 C 0.672395280 0.806132940 0.510777460 C25 C 0.621028680 0.877885400 0.402739300 C26 C 0.570300250 0.876041320 0.246697730 C27 C 0.974078800 0.758044330 0.573127810 C28 C 0.564675640 0.572132200 0.848243240 C29 C 0.568426160 0.947680970 0.289553470 N1 N 0.918788170 0.655646900 0.503354980 N2 N 0.592866790 0.507661880 0.722345680 N3 N 0.595852850 0.806620950 0.277595340 H1 H 0.702539560 0.605578490 0.466688340 H2 H 0.918290980 0.604157510 0.468627320 H3 H 0.645976360 0.523081070 0.577044470 H4 H 0.593215500 0.456554680 0.687052500 H5 H 0.644386370 0.775880900 0.751315800 H6 H 0.814165370 0.599435830 0.464052340 H7 H 0.702250880 0.850018690 0.631541970 H8 H 0.647515020 0.677347780 0.347549220 H9 H 0.816407000 0.853986660 0.635732030 H10 H 0.645962380 0.933653990 0.516600670 H11 H 0.596189810 0.754745120 0.243445530 H12 H 0.547892880 1.001561110 0.263415160 H13 H 0.543569350 0.568482540 0.907688910 H14 H 1.015667610 0.782875060 0.590427220 H15 H 0.547524500 0.446865420 0.814512510 H16 H 1.008314410 0.656117150 0.504859190 H17 H 0.551737840 0.869575990 0.185662910 O1 O 0.923943710 0.863817730 0.643806260 O2 O 0.592953940 1.018558890 0.412413190 O3 O 0.589880070 0.712130730 0.868275700 #END data_TH1_01249 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,1/2+y,1/2-z 4 1/2-x,-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,1/2-y,1/2+z 8 1/2+x,+y,1/2-z _cell_length_a 13.1066 _cell_length_b 30.895 _cell_length_c 13.3896 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.727241930 0.364815740 0.996050780 C2 C 0.770044450 0.448911940 0.611089230 C3 C 0.980917450 0.422642930 1.152045500 C4 C 0.645972030 0.408503210 0.851399600 C5 C 0.659400340 0.428588890 0.757758750 C6 C 0.956454900 0.460680330 1.339301130 C7 C 0.907434780 0.385218070 1.010941630 C8 C 1.071727950 0.441956650 1.201504270 C9 C 0.754969620 0.427845620 0.709848430 C10 C 0.884471380 0.423407830 1.198238970 C11 C 0.589274110 0.469160630 0.620703870 C12 C 0.837198230 0.406746280 0.756717910 C13 C 0.764565070 0.318877360 0.974917240 C14 C 0.798883540 0.404988890 1.150657730 C15 C 0.904666820 0.362985140 0.909069260 C16 C 0.824234430 0.387126880 0.848112260 C17 C 0.758774780 0.241193660 0.972972830 C18 C 0.727857700 0.388107560 0.895416430 C19 C 0.713483190 0.281189930 0.997606900 C20 C 0.811011310 0.386201500 1.058152980 C21 C 0.903246420 0.197740760 0.899564720 C22 C 0.990885390 0.403209540 1.057495320 C23 C 0.905048290 0.278791270 0.903665050 C24 C 0.860962680 0.317857250 0.927657350 C25 C 0.854729990 0.239725370 0.925899560 C26 C 0.751400110 0.163416740 0.971821720 C27 C 1.051244260 0.461030630 1.299020890 C28 C 0.679075910 0.469628090 0.570662220 C29 C 0.843404160 0.159738560 0.926549350 N1 N 0.874897460 0.442556400 1.291285980 N2 N 0.578626090 0.449386340 0.711463690 N3 N 0.709441330 0.202695990 0.994771640 H1 H 0.652867250 0.365584920 1.032514980 H2 H 0.805816330 0.443066660 1.324201800 H3 H 0.571902960 0.409262920 0.887747890 H4 H 0.510313100 0.449880460 0.745882610 H5 H 0.909779040 0.406751510 0.717902990 H6 H 0.724785810 0.405747600 1.186950280 H7 H 0.978930930 0.362220260 0.872663520 H8 H 0.639404410 0.281967360 1.033934250 H9 H 1.066149620 0.403146430 1.023932740 H10 H 0.978814970 0.276562100 0.867417960 H11 H 0.640789060 0.203822880 1.028456690 H12 H 0.874568790 0.128190600 0.909368540 H13 H 0.685068020 0.485551880 0.498966340 H14 H 1.114233640 0.475629180 1.338874140 H15 H 0.520888470 0.484367880 0.591857910 H16 H 0.939772180 0.474687640 1.411641410 H17 H 0.705847840 0.135559590 0.992425850 O1 O 1.156451300 0.441624870 1.162442610 O2 O 0.986869030 0.195780570 0.858534500 O3 O 0.852776430 0.448629740 0.568130050 #END data_TH1_01250 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 21.4776 _cell_length_b 10.9851 _cell_length_c 23.7764 _cell_angle_alpha 90.0 _cell_angle_beta 85.4706 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.358345830 0.728630980 0.624538510 C2 C 0.263175080 0.556917120 0.845470590 C3 C 0.413995840 0.386553240 0.546889460 C4 C 0.269325380 0.724603120 0.704616930 C5 C 0.247821470 0.680951700 0.758449210 C6 C 0.376286930 0.320274040 0.441624480 C7 C 0.413205180 0.532699820 0.622842290 C8 C 0.434949370 0.267250230 0.522650630 C9 C 0.285351060 0.603513930 0.788668440 C10 C 0.375965480 0.464830210 0.517609010 C11 C 0.167203790 0.672800270 0.834530790 C12 C 0.344778130 0.570092680 0.764408340 C13 C 0.420538150 0.787003600 0.636361250 C14 C 0.356379470 0.577760960 0.540992540 C15 C 0.428619060 0.585597110 0.679520120 C16 C 0.365841860 0.612604360 0.711871880 C17 C 0.499160090 0.942639600 0.634973000 C18 C 0.327687580 0.690322400 0.681974020 C19 C 0.440079460 0.902391960 0.620732300 C20 C 0.375022470 0.610459610 0.592995250 C21 C 0.600055760 0.907657040 0.679962050 C22 C 0.432278680 0.422514460 0.599953100 C23 C 0.516392520 0.748778660 0.680099230 C24 C 0.458745230 0.709340700 0.666233700 C25 C 0.537663000 0.866212690 0.664712070 C26 C 0.577270040 1.099763910 0.633081200 C27 C 0.412847290 0.240832750 0.467548380 C28 C 0.200922020 0.598143730 0.865791990 C29 C 0.616550640 1.030892620 0.661606300 N1 N 0.358046390 0.429190910 0.465397670 N2 N 0.189354340 0.713662270 0.782425820 N3 N 0.520219400 1.058155660 0.619881530 H1 H 0.328886270 0.788585640 0.601489470 H2 H 0.330834600 0.485343480 0.444520350 H3 H 0.239995680 0.784321130 0.681643290 H4 H 0.162578270 0.769074270 0.760726710 H5 H 0.372526220 0.510355580 0.788744630 H6 H 0.327035210 0.637509680 0.518049310 H7 H 0.458031790 0.525725180 0.702532600 H8 H 0.410725830 0.962085510 0.597770670 H9 H 0.461561470 0.360213290 0.621417370 H10 H 0.547137950 0.692160800 0.702962300 H11 H 0.492592640 1.112687740 0.598603270 H12 H 0.661395770 1.066405190 0.671416400 H13 H 0.182097840 0.567362910 0.906879480 H14 H 0.426488320 0.155346520 0.447644030 H15 H 0.120888570 0.704388920 0.848925670 H16 H 0.359418910 0.302234540 0.400693750 H17 H 0.588711880 1.191493260 0.619104570 O1 O 0.468101070 0.197717810 0.547526920 O2 O 0.634320750 0.842371980 0.705862830 O3 O 0.295189070 0.489289660 0.872478020 #END data_TH1_01251 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,-y,1/2-z 3 -x,1/2+y,1/2-z 4 1/2-x,1/2-y,+z 5 -x,-y,-z 6 1/2-x,+y,1/2+z 7 +x,1/2-y,1/2+z 8 1/2+x,1/2+y,-z _cell_length_a 26.9611 _cell_length_b 11.0893 _cell_length_c 21.5704 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.147258020 0.855878470 0.947870970 C2 C 0.182796070 0.646947750 1.190310740 C3 C 0.291569270 1.008563540 0.911841290 C4 C 0.142685460 0.671199170 1.021147510 C5 C 0.151889010 0.623659940 1.080672960 C6 C 0.341633400 0.963967020 0.801121890 C7 C 0.219435280 0.978489860 0.976421720 C8 C 0.341201190 1.064183980 0.902546030 C9 C 0.172924820 0.696083110 1.127365010 C10 C 0.270074190 0.934924990 0.865986280 C11 C 0.148850610 0.456119270 1.151363330 C12 C 0.184695740 0.816888240 1.113854030 C13 C 0.115600720 0.966303210 0.962945190 C14 C 0.222984360 0.882659780 0.875292010 C15 C 0.186174770 0.991626740 1.033358490 C16 C 0.175741010 0.863438420 1.055782880 C17 C 0.046338650 1.101608020 0.955157250 C18 C 0.154596940 0.789738760 1.009312070 C19 C 0.070974870 0.995906040 0.935877050 C20 C 0.198267930 0.904722210 0.929996440 C21 C 0.041328440 1.287566110 1.022069450 C22 C 0.265398150 1.029430120 0.967257470 C23 C 0.112623660 1.143231310 1.028151810 C24 C 0.136722450 1.040103190 1.009390180 C25 C 0.066967090 1.175882670 1.001361380 C26 C -0.023363730 1.235903190 0.946585220 C27 C 0.364376970 1.035587750 0.843299080 C28 C 0.168977180 0.520838050 1.198298420 C29 C -0.005570020 1.311200690 0.990739530 N1 N 0.295918870 0.914550270 0.811499590 N2 N 0.140355120 0.504800400 1.094101320 N3 N 0.001405430 1.133976110 0.928871810 H1 H 0.130946400 0.798971500 0.912034230 H2 H 0.280467940 0.861831970 0.778751610 H3 H 0.126439800 0.614545690 0.985437520 H4 H 0.125308840 0.453141560 1.060620930 H5 H 0.200850850 0.870267670 1.150795540 H6 H 0.206722260 0.825969770 0.839608980 H7 H 0.202465410 1.048444420 1.069139780 H8 H 0.054739040 0.939206950 0.900179210 H9 H 0.282956730 1.086532690 1.001638290 H10 H 0.127520770 1.202310790 1.063595900 H11 H -0.013286450 1.080698450 0.895818700 H12 H -0.026041550 1.391175280 1.003736960 H13 H 0.175245030 0.479739010 1.243090020 H14 H 0.400562920 1.073338090 0.833721030 H15 H 0.138344950 0.362355320 1.156425730 H16 H 0.358268560 0.941723990 0.756865930 H17 H -0.058127350 1.251969520 0.922807050 O1 O 0.360574750 1.128624310 0.941972430 O2 O 0.058714880 1.353526440 1.062271030 O3 O 0.201127160 0.708627250 1.231637170 #END data_TH1_01252 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 19.0888 _cell_length_b 23.3786 _cell_length_c 11.0823 _cell_angle_alpha 90.0 _cell_angle_beta 143.0867 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.079466180 0.066944890 0.203708680 C2 C 0.189600010 -0.021287810 0.831019420 C3 C 0.424713900 0.113028720 0.558754930 C4 C 0.061968480 -0.014210730 0.337654290 C5 C 0.090590170 -0.034189660 0.493410100 C6 C 0.510197550 0.077069410 0.453563860 C7 C 0.268398000 0.114617270 0.489561830 C8 C 0.544537510 0.130530980 0.688065000 C9 C 0.158869030 -0.000670650 0.665806380 C10 C 0.355405830 0.079067060 0.386778650 C11 C 0.078228040 -0.107724840 0.627593100 C12 C 0.198339040 0.053189060 0.680827930 C13 C 0.023497860 0.124728030 0.154743110 C14 C 0.241892240 0.062729400 0.265225030 C15 C 0.205806320 0.129725590 0.520805060 C16 C 0.170493890 0.072756820 0.528963040 C17 C -0.121489590 0.198758910 -0.053065450 C18 C 0.101852790 0.038671080 0.356630590 C19 C -0.082118020 0.144049620 -0.033610230 C20 C 0.199704630 0.080506300 0.317257080 C21 C -0.094646710 0.290943630 0.098556680 C22 C 0.379167450 0.130524040 0.608018190 C23 C 0.053525690 0.212246750 0.307687530 C24 C 0.092094140 0.158862720 0.326961490 C25 C -0.054029150 0.233179970 0.117214520 C26 C -0.267799100 0.272337690 -0.264005130 C27 C 0.581317990 0.109651810 0.620785930 C28 C 0.143484320 -0.077654520 0.797184530 C29 C -0.207229740 0.307563290 -0.106505280 N1 N 0.400466730 0.061913600 0.338683420 N2 N 0.051895880 -0.087181000 0.479071050 N3 N -0.227292840 0.219475250 -0.240319730 H1 H 0.026509430 0.040626220 0.070787600 H2 H 0.350721900 0.037615340 0.215560560 H3 H 0.009224770 -0.040413160 0.205232200 H4 H 0.003057560 -0.111094260 0.355588470 H5 H 0.250735510 0.077949980 0.815445880 H6 H 0.189111870 0.036514200 0.132811880 H7 H 0.258690850 0.156002260 0.653532830 H8 H -0.134842050 0.117825000 -0.165980510 H9 H 0.434709510 0.156641750 0.741347150 H10 H 0.103394580 0.239785700 0.435789360 H11 H -0.275419530 0.194773630 -0.361955610 H12 H -0.241613950 0.349149920 -0.130136130 H13 H 0.162826990 -0.095078660 0.911987610 H14 H 0.667699450 0.120921960 0.708550040 H15 H 0.043209340 -0.149652560 0.599800670 H16 H 0.535994250 0.061168380 0.401251000 H17 H -0.351559110 0.283941100 -0.417378570 O1 O 0.606335670 0.160115550 0.838639910 O2 O -0.037082860 0.321608720 0.245191110 O3 O 0.249061840 0.007291000 0.982547730 #END data_TH1_01253 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 11.0061 _cell_length_b 21.66 _cell_length_c 22.2699 _cell_angle_alpha 90.0 _cell_angle_beta 148.5148 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.307102920 0.575564560 0.441406650 C2 C 0.894735740 0.679790930 0.874903100 C3 C 0.145096030 0.740790740 0.273384150 C4 C 0.694310160 0.573460240 0.664024970 C5 C 0.832111450 0.600094810 0.767626570 C6 C 0.202661770 0.746422430 0.173481610 C7 C 0.172159060 0.682708320 0.377111710 C8 C 0.085730730 0.799249720 0.216884590 C9 C 0.750978960 0.651316590 0.766204010 C10 C 0.228586460 0.689222890 0.276721890 C11 C 1.187370690 0.601039430 0.974380270 C12 C 0.529961890 0.675689980 0.659772750 C13 C 0.081066890 0.562037740 0.379733310 C14 C 0.284304800 0.634017360 0.330516590 C15 C 0.153131960 0.670222900 0.436427370 C16 C 0.395232190 0.649756270 0.558572150 C17 C -0.244436050 0.501876680 0.276378880 C18 C 0.478769730 0.598325080 0.561209040 C19 C -0.037072070 0.506731580 0.330285160 C20 C 0.255830060 0.631259930 0.379854010 C21 C -0.548213390 0.548149310 0.216450820 C22 C 0.117856140 0.736550820 0.324565160 C23 C -0.205107340 0.608624100 0.324348840 C24 C -0.002696400 0.613448310 0.376993960 C25 C -0.329738530 0.552718980 0.273051210 C26 C -0.569046560 0.440788670 0.172902700 C27 C 0.121659610 0.797649000 0.167260450 C28 C 1.119752940 0.650292670 0.979041120 C29 C -0.660490620 0.487870630 0.166687080 N1 N 0.255220040 0.693534620 0.226283980 N2 N 1.049708660 0.576218420 0.872496260 N3 N -0.367471140 0.446920980 0.225813720 H1 H 0.371652000 0.535885960 0.443494300 H2 H 0.314982870 0.656579480 0.228771840 H3 H 0.758542570 0.533938270 0.666065720 H4 H 1.107418520 0.539568620 0.873311060 H5 H 0.472538500 0.715138010 0.661601050 H6 H 0.348606660 0.594482800 0.332617240 H7 H 0.088689360 0.709844610 0.434343490 H8 H 0.027262930 0.467218780 0.332373020 H9 H 0.053208490 0.777056610 0.320530940 H10 H -0.275369290 0.646901440 0.320317810 H11 H -0.306116610 0.410601280 0.228295170 H12 H -0.820308700 0.481572880 0.124217610 H13 H 1.232645950 0.668876500 1.061012590 H14 H 0.081657580 0.838793920 0.124895150 H15 H 1.353844100 0.578513270 1.050810740 H16 H 0.230452670 0.744363410 0.137128910 H17 H -0.649960210 0.395690070 0.136449690 O1 O 0.012758930 0.844721040 0.213099900 O2 O -0.625471080 0.591955650 0.212614180 O3 O 0.827120040 0.724476430 0.875467220 #END data_TH1_01254 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 18.2694 _cell_length_b 20.7081 _cell_length_c 12.8723 _cell_angle_alpha 90.0 _cell_angle_beta 145.0013 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.264131820 0.322267630 0.875620930 C2 C -0.258848010 0.265054080 0.152388380 C3 C 0.197968130 0.438056750 1.072028690 C4 C 0.092075420 0.237884400 0.626221700 C5 C -0.035902640 0.225913320 0.449603400 C6 C 0.321989760 0.411984440 1.403149090 C7 C 0.161348090 0.411580390 0.849158080 C8 C 0.170588590 0.479984370 1.131294450 C9 C -0.123652080 0.277087460 0.338869030 C10 C 0.284466250 0.386256960 1.179916010 C11 C -0.200704780 0.150381690 0.211713280 C12 C -0.081938370 0.340537080 0.406842160 C13 C 0.303930600 0.372067970 0.840552380 C14 C 0.309721440 0.346816850 1.122387600 C15 C 0.103828950 0.417702090 0.673680570 C16 C 0.042930180 0.352311550 0.579190040 C17 C 0.434688960 0.419686970 0.859894080 C18 C 0.130081960 0.300484590 0.688987520 C19 C 0.411783420 0.369529450 0.904957000 C20 C 0.248429270 0.359718950 0.958801030 C21 C 0.371912750 0.524779930 0.702342740 C22 C 0.136820550 0.450025200 0.905528450 C23 C 0.239384460 0.472845100 0.686987940 C24 C 0.216876900 0.423935600 0.730839420 C25 C 0.348763690 0.471611940 0.750754610 C26 C 0.567077630 0.466526850 0.881098760 C27 C 0.239957580 0.462518310 1.305974760 C28 C -0.289840580 0.197360790 0.098353920 C29 C 0.488358410 0.517795430 0.776829710 N1 N 0.344493220 0.374595880 1.343700480 N2 N -0.077237630 0.163521820 0.382357450 N3 N 0.542255320 0.418606900 0.922465530 H1 H 0.331328400 0.282261450 0.960276100 H2 H 0.406350740 0.337506490 1.420680850 H3 H 0.159038370 0.198049060 0.710591450 H4 H -0.014289530 0.126978640 0.461829450 H5 H -0.151821680 0.378862580 0.318241130 H6 H 0.376646700 0.306962210 1.206665440 H7 H 0.036730990 0.457646990 0.589157980 H8 H 0.478701430 0.329675560 0.989286970 H9 H 0.070768490 0.490266760 0.825637620 H10 H 0.175113420 0.513481710 0.603281840 H11 H 0.603609360 0.381406820 1.000540300 H12 H 0.510637910 0.554937350 0.746514000 H13 H -0.386770360 0.185416230 -0.035891820 H14 H 0.224181770 0.491188120 1.356680370 H15 H -0.221935450 0.099838600 0.173958120 H16 H 0.374369890 0.398281590 1.533162540 H17 H 0.653986110 0.460511550 0.937618480 O1 O 0.095464450 0.525367700 1.039142200 O2 O 0.298162770 0.570477790 0.607404370 O3 O -0.336813190 0.309016260 0.053773020 #END data_TH1_01255 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,-y,1/2-z 3 -x,1/2+y,1/2-z 4 1/2-x,1/2-y,+z 5 -x,-y,-z 6 1/2-x,+y,1/2+z 7 +x,1/2-y,1/2+z 8 1/2+x,1/2+y,-z _cell_length_a 27.0332 _cell_length_b 17.2369 _cell_length_c 13.558 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.665493740 0.470098200 0.120193370 C2 C 0.818097410 0.309198580 -0.100133110 C3 C 0.536562460 0.395297480 -0.041375180 C4 C 0.742027500 0.379718980 0.119285330 C5 C 0.778552770 0.341500460 0.063153520 C6 C 0.454507780 0.332849970 0.054543000 C7 C 0.618709570 0.449985050 -0.032665020 C8 C 0.493390760 0.370738020 -0.101746620 C9 C 0.779755170 0.349218640 -0.040166370 C10 C 0.536304010 0.387397910 0.061948720 C11 C 0.849708380 0.257923310 0.056504240 C12 C 0.743938010 0.395688280 -0.086883700 C13 C 0.672005960 0.554200760 0.087112690 C14 C 0.577445280 0.410891250 0.118465490 C15 C 0.666903700 0.485305350 -0.070681040 C16 C 0.708260710 0.433029930 -0.032218610 C17 C 0.682542490 0.691780670 0.105435740 C18 C 0.707471460 0.424795980 0.071490800 C19 C 0.676802650 0.617693250 0.148010650 C20 C 0.617971040 0.441738550 0.071043750 C21 C 0.689402570 0.778690510 -0.043459770 C22 C 0.578520870 0.427026900 -0.087706320 C23 C 0.678383410 0.634862070 -0.058011150 C24 C 0.672775470 0.562508370 -0.016588270 C25 C 0.683371170 0.700854350 0.002280110 C26 C 0.693071010 0.829420270 0.125490480 C27 C 0.452370680 0.338853930 -0.044972570 C28 C 0.852939440 0.262906010 -0.042985220 C29 C 0.694173630 0.842152690 0.026936660 N1 N 0.494960400 0.356150380 0.107335420 N2 N 0.813841590 0.295715990 0.108920460 N3 N 0.687454240 0.756830570 0.164582530 H1 H 0.664901420 0.463720400 0.200206690 H2 H 0.494855260 0.350552390 0.181275140 H3 H 0.741423250 0.373379900 0.198985830 H4 H 0.812909610 0.290271880 0.182855690 H5 H 0.745866740 0.400441800 -0.166514850 H6 H 0.576871890 0.404549290 0.198166580 H7 H 0.667492900 0.491668230 -0.150574110 H8 H 0.676207810 0.611320990 0.227707140 H9 H 0.577561780 0.432339330 -0.167350340 H10 H 0.679166380 0.643792290 -0.137138240 H11 H 0.686850410 0.750203070 0.238375060 H12 H 0.698663600 0.900284210 -0.001724640 H13 H 0.881749130 0.232303350 -0.082357180 H14 H 0.419833820 0.319897890 -0.084646620 H15 H 0.875255320 0.223834360 0.100206320 H16 H 0.424406870 0.309321830 0.097970060 H17 H 0.696558220 0.875826970 0.178909010 O1 O 0.492907760 0.377131790 -0.191911720 O2 O 0.690201930 0.787808150 -0.133236280 O3 O 0.819757480 0.315179590 -0.190288350 #END data_TH1_01256 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 10.3852 _cell_length_b 20.2328 _cell_length_c 17.5663 _cell_angle_alpha 90.0 _cell_angle_beta 76.0489 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.186072380 0.736017220 0.829568260 C2 C 0.095186870 0.568860920 0.579443710 C3 C 0.253398790 0.586543780 0.990776570 C4 C 0.240765290 0.706204620 0.681866550 C5 C 0.215913670 0.664517730 0.622686030 C6 C 0.474616880 0.590725680 1.054365940 C7 C 0.125941670 0.634688630 0.906554990 C8 C 0.270290210 0.533369160 1.045996200 C9 C 0.122238350 0.613131770 0.641352670 C10 C 0.346567710 0.638031330 0.970752480 C11 C 0.261530980 0.633908010 0.486511630 C12 C 0.053499140 0.603849580 0.720054490 C13 C 0.046908320 0.761122840 0.868144650 C14 C 0.329542710 0.688204200 0.918335750 C15 C 0.012440260 0.641392260 0.865615780 C16 C 0.077629300 0.644486040 0.777892280 C17 C -0.122556380 0.841038180 0.919894290 C18 C 0.171951850 0.695908950 0.758351680 C19 C 0.010811990 0.826129850 0.883780900 C20 C 0.220239900 0.686115150 0.886940170 C21 C -0.358467400 0.805455750 0.977813680 C22 C 0.142717560 0.585762650 0.957727170 C23 C -0.177610510 0.724380410 0.922987520 C24 C -0.047486090 0.709736900 0.887747230 C25 C -0.217539270 0.790335200 0.939713880 C26 C -0.290702230 0.921910620 0.971409310 C27 C 0.388807420 0.539865300 1.076050040 C28 C 0.172831170 0.583632180 0.500480710 C29 C -0.386886960 0.875539410 0.991959610 N1 N 0.455392490 0.638666900 1.003368290 N2 N 0.283429770 0.673522650 0.545186510 N3 N -0.162138550 0.905898050 0.936433260 H1 H 0.258862760 0.775681620 0.814457530 H2 H 0.521932170 0.675555130 0.988959310 H3 H 0.313264650 0.745717910 0.666840910 H4 H 0.350418620 0.710318910 0.531964220 H5 H -0.017958040 0.563855390 0.732499780 H6 H 0.402021960 0.727722590 0.903267180 H7 H -0.060232170 0.601784390 0.880704090 H8 H 0.083343170 0.865626470 0.868726690 H9 H 0.072804050 0.545459340 0.974327370 H10 H -0.253102910 0.686490780 0.938977960 H11 H -0.094009060 0.942098780 0.922201770 H12 H -0.487716480 0.889780050 1.019559780 H13 H 0.157745900 0.553155890 0.452793600 H14 H 0.406780870 0.502694960 1.116517870 H15 H 0.320092010 0.645632240 0.428255030 H16 H 0.563169890 0.596375230 1.076073460 H17 H -0.309925920 0.974200540 0.981447190 O1 O 0.190182280 0.488049980 1.064170580 O2 O -0.442753260 0.761947680 0.995568310 O3 O 0.013931070 0.523772300 0.594535660 #END data_TH1_01257 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,+z 3 1/4-x,1/4+y,1/4+z 4 1/4+x,1/4-y,1/4+z 5 +x,1/2+y,1/2+z 6 -x,1/2-y,1/2+z 7 1/4-x,3/4+y,3/4+z 8 1/4+x,3/4-y,3/4+z 9 1/2+x,+y,1/2+z 10 1/2-x,-y,1/2+z 11 3/4-x,1/4+y,3/4+z 12 3/4+x,1/4-y,3/4+z 13 1/2+x,1/2+y,+z 14 1/2-x,1/2-y,+z 15 3/4-x,3/4+y,1/4+z 16 3/4+x,3/4-y,1/4+z _cell_length_a 22.12 _cell_length_b 42.3608 _cell_length_c 13.1362 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.421731400 0.570824850 0.638527270 C2 C 0.182483810 0.525307790 0.533342990 C3 C 0.404557720 0.574952390 0.965371590 C4 C 0.354582450 0.530661050 0.542031970 C5 C 0.295679530 0.520301180 0.518215690 C6 C 0.490033780 0.547146550 1.092935390 C7 C 0.369788620 0.586748690 0.795272600 C8 C 0.395769130 0.577301670 1.077343900 C9 C 0.244817980 0.536015300 0.557930970 C10 C 0.454798360 0.559086280 0.924076150 C11 C 0.230437080 0.483855110 0.430843860 C12 C 0.253515100 0.562271590 0.621904200 C13 C 0.419118570 0.605508800 0.606984010 C14 C 0.462683910 0.557007800 0.817775670 C15 C 0.328474160 0.600278740 0.712928930 C16 C 0.310970800 0.572415320 0.645234540 C17 C 0.451211870 0.653166580 0.524044260 C18 C 0.361661520 0.556424570 0.604838030 C19 C 0.460246390 0.620927290 0.545987010 C20 C 0.420444950 0.570748840 0.754792700 C21 C 0.390955080 0.703392260 0.541170790 C22 C 0.362167410 0.588754840 0.899042760 C23 C 0.359713470 0.652992590 0.625879820 C24 C 0.368460070 0.621527510 0.647381160 C25 C 0.400953870 0.669394970 0.563785650 C26 C 0.484190580 0.700629820 0.440339950 C27 C 0.442778160 0.562047570 1.137545790 C28 C 0.179654240 0.497895180 0.466462540 C29 C 0.436851530 0.717609810 0.476094980 N1 N 0.496438110 0.545525650 0.989541740 N2 N 0.286979720 0.494464870 0.455300020 N3 N 0.491724260 0.669370730 0.462968640 H1 H 0.460824360 0.558476940 0.607342040 H2 H 0.532353250 0.534184910 0.959827950 H3 H 0.393534340 0.518367800 0.510987970 H4 H 0.323437190 0.483255530 0.426972780 H5 H 0.213439170 0.573851150 0.651250070 H6 H 0.501616370 0.544710650 0.786678530 H7 H 0.289440160 0.612606310 0.744073360 H8 H 0.499183370 0.608621420 0.514941900 H9 H 0.323991580 0.600800930 0.933221360 H10 H 0.321492630 0.666156530 0.655296880 H11 H 0.527653990 0.657712160 0.434615010 H12 H 0.432148410 0.742311670 0.456835970 H13 H 0.135552560 0.488939250 0.445730220 H14 H 0.438977940 0.562921860 1.219581670 H15 H 0.229232990 0.463475600 0.381081870 H16 H 0.525386090 0.535682790 1.136397130 H17 H 0.518725960 0.710782950 0.391910850 O1 O 0.352258420 0.591025610 1.114826120 O2 O 0.347428280 0.717960520 0.575119480 O3 O 0.137563600 0.538686210 0.567237860 #END data_TH1_01258 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 12.5815 _cell_length_b 18.3615 _cell_length_c 29.6832 _cell_angle_alpha 90.0 _cell_angle_beta 125.1336 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.108781400 0.592386010 0.176579050 C2 C 0.332147730 0.881607040 0.244106300 C3 C 0.151176860 0.555248050 0.044172630 C4 C 0.271269840 0.680701230 0.254371080 C5 C 0.323180250 0.751685160 0.269173920 C6 C 0.265270410 0.428416230 0.038845250 C7 C 0.082875660 0.627840040 0.091108390 C8 C 0.162593630 0.546066950 -0.002658570 C9 C 0.278147300 0.806553060 0.228986960 C10 C 0.196706570 0.501356220 0.085077380 C11 C 0.471677680 0.836806600 0.339189050 C12 C 0.180384260 0.789627100 0.173683630 C13 C -0.036589630 0.606973580 0.146407490 C14 C 0.185360470 0.510631240 0.129299280 C15 C 0.023876940 0.692819540 0.101511390 C16 C 0.129610200 0.720376290 0.159159950 C17 C -0.251435500 0.592495880 0.124306070 C18 C 0.175690640 0.665780150 0.199923090 C19 C -0.119113650 0.572553970 0.155952230 C20 C 0.128987050 0.573297110 0.131910540 C21 C -0.438029980 0.668230590 0.049929160 C22 C 0.094026230 0.618692680 0.047975700 C23 C -0.211966410 0.680932440 0.074768910 C24 C -0.082790950 0.661536900 0.105614020 C25 C -0.298692350 0.646745210 0.083557200 C26 C -0.465830280 0.577089580 0.102836690 C27 C 0.223508940 0.478081540 -0.001815380 C28 C 0.432725410 0.892019870 0.302608830 C29 C -0.517496390 0.628776470 0.063048390 N1 N 0.252908070 0.438979450 0.081225330 N2 N 0.419418800 0.768499340 0.323562970 N3 N -0.337013950 0.558941580 0.132858480 H1 H 0.144377500 0.550283980 0.208046860 H2 H 0.285417510 0.400488620 0.110539110 H3 H 0.306701380 0.638747800 0.285702110 H4 H 0.451500940 0.729154620 0.352248980 H5 H 0.147826480 0.833066450 0.143736640 H6 H 0.220803440 0.468709130 0.160653140 H7 H -0.011657460 0.734856660 0.070090730 H8 H -0.083627600 0.530615940 0.187297200 H9 H 0.059942180 0.659145770 0.015831560 H10 H -0.251376040 0.722472730 0.043093840 H11 H -0.302989690 0.520138430 0.162036660 H12 H -0.619818100 0.641906230 0.039998550 H13 H 0.475967050 0.945473810 0.316256190 H14 H 0.234685270 0.468138460 -0.034793360 H15 H 0.546231510 0.843508220 0.382802470 H16 H 0.310743620 0.377610980 0.040165170 H17 H -0.523324470 0.547212840 0.113161560 O1 O 0.123520800 0.592432790 -0.038722930 O2 O -0.481118990 0.715385640 0.014197010 O3 O 0.294204390 0.930188600 0.209672030 #END data_TH1_01259 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 32.7578 _cell_length_b 41.5233 _cell_length_c 6.9239 _cell_angle_alpha 90.0 _cell_angle_beta 118.5801 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.221464680 0.857667240 0.184550620 C2 C 0.183013530 0.738013680 -0.303899500 C3 C 0.122970230 0.920028140 -0.322720940 C4 C 0.202214790 0.796785420 0.155539570 C5 C 0.193006290 0.768172400 0.031928080 C6 C 0.061822830 0.958600080 -0.251272920 C7 C 0.184991780 0.880823250 -0.186471730 C8 C 0.089951690 0.940947640 -0.505000770 C9 C 0.192676350 0.768040490 -0.172091650 C10 C 0.123569310 0.919569640 -0.118120390 C11 C 0.175073680 0.711604420 -0.006543960 C12 C 0.201674130 0.796909470 -0.251405920 C13 C 0.267985850 0.868025220 0.203447430 C14 C 0.155034190 0.899641980 0.053585020 C15 C 0.221053540 0.858067290 -0.192079560 C16 C 0.210666610 0.824858830 -0.130990480 C17 C 0.347534710 0.885561540 0.383236660 C18 C 0.210896540 0.824660130 0.073656690 C19 C 0.307199790 0.876535870 0.394213760 C20 C 0.185234600 0.880592320 0.018202170 C21 C 0.390129480 0.895359600 0.166965800 C22 C 0.154258720 0.900289220 -0.353866830 C23 C 0.307188070 0.877062490 -0.011524430 C24 C 0.267788580 0.868248340 -0.001126420 C25 C 0.347801960 0.885885210 0.180575990 C26 C 0.427196280 0.903125380 0.566638820 C27 C 0.059447880 0.960179470 -0.451785020 C28 C 0.174235120 0.709828200 -0.203736340 C29 C 0.429774920 0.903948830 0.377215890 N1 N 0.092735680 0.939020320 -0.087960490 N2 N 0.184128450 0.739727330 0.109534820 N3 N 0.387553080 0.894259060 0.572007060 H1 H 0.221634870 0.857499770 0.342427590 H2 H 0.093225250 0.938654400 0.058570710 H3 H 0.202386240 0.796629430 0.312801370 H4 H 0.184379530 0.739877670 0.255550400 H5 H 0.201162010 0.796008780 -0.409015760 H6 H 0.155216130 0.899467190 0.210869770 H7 H 0.220879840 0.858234900 -0.349726210 H8 H 0.307356740 0.876368560 0.551442550 H9 H 0.152925300 0.901195370 -0.513250870 H10 H 0.308518150 0.877562090 -0.164946260 H11 H 0.387283580 0.894010580 0.716839140 H12 H 0.461646460 0.911073050 0.378348940 H13 H 0.166960270 0.687216150 -0.291598670 H14 H 0.034601930 0.975911020 -0.577616120 H15 H 0.168644700 0.690926060 0.070457400 H16 H 0.039452820 0.972702750 -0.208719110 H17 H 0.456279950 0.909421220 0.724374840 O1 O 0.088882370 0.941681590 -0.684592430 O2 O 0.391054120 0.895804820 -0.008161290 O3 O 0.182554790 0.737407150 -0.482171920 #END data_TH1_01260 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,1/2+y,1/2-z 4 1/2-x,-y,1/2+z _cell_length_a 11.5394 _cell_length_b 11.6261 _cell_length_c 22.2624 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.140874480 0.989112230 0.593947530 C2 C -0.031798890 1.122978060 0.828392800 C3 C 0.475062760 0.853873490 0.644481440 C4 C -0.022775120 0.982850130 0.673495500 C5 C -0.061717250 1.017157590 0.730792450 C6 C 0.548647780 0.637568690 0.606230600 C7 C 0.328088550 1.001779930 0.645673380 C8 C 0.591356930 0.812719090 0.663614320 C9 C 0.008345700 1.086257710 0.767887740 C10 C 0.403188110 0.785673080 0.607866770 C11 C -0.209799940 1.015157990 0.806797860 C12 C 0.118078650 1.120769250 0.747016120 C13 C 0.170828480 1.104548490 0.565078230 C14 C 0.293077110 0.825571110 0.589986500 C15 C 0.272048890 1.116830370 0.661643380 C16 C 0.156230810 1.087363560 0.691108280 C17 C 0.170606440 1.251495910 0.489274290 C18 C 0.085008720 1.017972830 0.654301840 C19 C 0.135056550 1.142059100 0.509413630 C20 C 0.256769040 0.932435080 0.608894600 C21 C 0.279608510 1.437058030 0.504673990 C22 C 0.435534120 0.962700210 0.663078580 C23 C 0.276706030 1.280778170 0.582105830 C24 C 0.242098890 1.173989260 0.601834220 C25 C 0.241572090 1.321499970 0.525433800 C26 C 0.169231380 1.397498880 0.412753420 C27 C 0.621965820 0.698796590 0.641369950 C28 C -0.146784590 1.081511410 0.844663630 C29 C 0.237394600 1.469031830 0.445273960 N1 N 0.442322720 0.678611950 0.589637740 N2 N -0.169653320 0.983305410 0.751459260 N3 N 0.136176670 1.291794060 0.433521270 H1 H 0.085888670 0.935568900 0.565570970 H2 H 0.390751870 0.629957540 0.563439370 H3 H -0.077516060 0.929514210 0.645216760 H4 H -0.219637740 0.933858200 0.724842940 H5 H 0.169924490 1.173925100 0.776649380 H6 H 0.238277300 0.772267550 0.561721660 H7 H 0.326954960 1.170285020 0.689979220 H8 H 0.080293010 1.088701330 0.481157870 H9 H 0.492923760 1.013108140 0.691239640 H10 H 0.331323880 1.336727210 0.608858920 H11 H 0.085400160 1.241559460 0.407722370 H12 H 0.262075730 1.552149010 0.427597720 H13 H -0.180953160 1.105262740 0.888168670 H14 H 0.705532340 0.663950520 0.653731810 H15 H -0.295372560 0.983561760 0.818096540 H16 H 0.569873170 0.552814840 0.589281590 H17 H 0.137040630 1.419758900 0.368551960 O1 O 0.655287870 0.870885180 0.695540940 O2 O 0.341507730 1.499362570 0.535528800 O3 O 0.028018230 1.183185350 0.861410750 #END data_TH1_01261 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 17.2451 _cell_length_b 12.7008 _cell_length_c 28.1961 _cell_angle_alpha 90.0 _cell_angle_beta 69.0726 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.044045290 0.298978540 0.371348310 C2 C -0.303759080 0.180916570 0.446847210 C3 C 0.148756370 0.027884820 0.278349480 C4 C -0.108775430 0.346494870 0.385826750 C5 C -0.192695260 0.314927490 0.404618790 C6 C 0.255945790 0.049269070 0.177917730 C7 C 0.062811040 0.108666540 0.357154890 C8 C 0.182547890 -0.069005430 0.248518980 C9 C -0.215462720 0.215068660 0.426894630 C10 C 0.170108680 0.128469210 0.256649240 C11 C -0.335952700 0.353443120 0.419291990 C12 C -0.153236520 0.146921750 0.430181590 C13 C 0.068912880 0.282735610 0.417685140 C14 C 0.137705820 0.219813680 0.285293090 C15 C 0.003597400 0.113983600 0.412345040 C16 C -0.071299210 0.177596410 0.411858990 C17 C 0.127237110 0.327472030 0.480688600 C18 C -0.049275460 0.278096810 0.389580130 C19 C 0.108576920 0.355019190 0.437509330 C20 C 0.084757140 0.209204710 0.334905900 C21 C 0.125069800 0.197724280 0.548799500 C22 C 0.094499550 0.019600380 0.329141190 C23 C 0.065213360 0.155490660 0.482123560 C24 C 0.046955690 0.182237770 0.439980370 C25 C 0.105710920 0.227660640 0.503257200 C26 C 0.186020270 0.373916950 0.543408090 C27 C 0.237929870 -0.049707090 0.196477910 C28 C -0.362010440 0.258597660 0.441129430 C29 C 0.167046850 0.279345830 0.566925540 N1 N 0.223514860 0.136372790 0.206655650 N2 N -0.254066790 0.381811620 0.401426060 N3 N 0.167094650 0.398328200 0.501566900 H1 H 0.061001050 0.376525820 0.354160560 H2 H 0.238710230 0.208422480 0.191205570 H3 H -0.091859070 0.423729540 0.368702230 H4 H -0.237634590 0.453224140 0.385469820 H5 H -0.172787760 0.070590340 0.447532540 H6 H 0.154577530 0.297072950 0.268188620 H7 H -0.013332430 0.036550380 0.429503140 H8 H 0.125462540 0.432252940 0.420377810 H9 H 0.079279490 -0.058950730 0.344733000 H10 H 0.049478260 0.079308010 0.500380920 H11 H 0.182440720 0.469701490 0.485356270 H12 H 0.182852410 0.262396950 0.599963100 H13 H -0.427248420 0.238469840 0.454895320 H14 H 0.264580110 -0.117047070 0.172781930 H15 H -0.378302560 0.412155280 0.414721000 H16 H 0.296946130 0.065153270 0.139363320 H17 H 0.217186700 0.435514730 0.556320850 O1 O 0.164660300 -0.157406360 0.266750660 O2 O 0.106835360 0.111082850 0.569017960 O3 O -0.324859760 0.094163470 0.466385170 #END data_TH1_01262 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,-y,1/2-z 3 -x,1/2+y,1/2-z 4 1/2-x,1/2-y,+z 5 -x,-y,-z 6 1/2-x,+y,1/2+z 7 +x,1/2-y,1/2+z 8 1/2+x,1/2+y,-z _cell_length_a 21.1684 _cell_length_b 18.5512 _cell_length_c 13.3378 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.538850220 0.743719390 0.038470380 C2 C 0.716085050 0.917508580 -0.188489280 C3 C 0.572173940 0.536280780 -0.097777520 C4 C 0.630573380 0.836098530 0.036419760 C5 C 0.672912370 0.877531220 -0.021366540 C6 C 0.596361420 0.414225990 0.017915850 C7 C 0.549536010 0.663722310 -0.106934820 C8 C 0.583223290 0.466510470 -0.149788110 C9 C 0.671672840 0.874063070 -0.126764140 C10 C 0.573801730 0.541059520 0.007507170 C11 C 0.758089090 0.963130900 -0.029186980 C12 C 0.627521650 0.828585990 -0.173887010 C13 C 0.475108730 0.766218860 -0.005172750 C14 C 0.563246390 0.607499910 0.056036150 C15 C 0.535596000 0.736330550 -0.156229340 C16 C 0.586164570 0.788106670 -0.117608680 C17 C 0.367589470 0.807477270 -0.003374240 C18 C 0.587903910 0.792093560 -0.011820630 C19 C 0.423143080 0.788509130 0.048642510 C20 C 0.551298490 0.667779070 -0.001153380 C21 C 0.306848460 0.823600020 -0.164371150 C22 C 0.559846530 0.598829290 -0.154170620 C23 C 0.419045440 0.780755480 -0.161600040 C24 C 0.473305310 0.762217840 -0.110957530 C25 C 0.365167820 0.803734960 -0.108701250 C26 C 0.259943780 0.848845550 0.000168180 C27 C 0.595452660 0.405934970 -0.082964940 C28 C 0.759379940 0.962295160 -0.130707720 C29 C 0.254478460 0.846453860 -0.100953690 N1 N 0.585946810 0.479413690 0.062803800 N2 N 0.716424140 0.922320770 0.024797340 N3 N 0.314492600 0.830103720 0.048483470 H1 H 0.540216470 0.746814370 0.120087790 H2 H 0.587088550 0.482957010 0.138129040 H3 H 0.631919640 0.839163650 0.117718590 H4 H 0.717229810 0.924715130 0.100221050 H5 H 0.627776030 0.827121070 -0.255133060 H6 H 0.564602890 0.610608480 0.137331440 H7 H 0.534235470 0.733236110 -0.237723170 H8 H 0.424518350 0.791581340 0.129939600 H9 H 0.558910000 0.593355570 -0.235072240 H10 H 0.415658950 0.778453900 -0.242631520 H11 H 0.316330760 0.832740150 0.123846000 H12 H 0.210674970 0.861619880 -0.136973090 H13 H 0.792921380 0.995204760 -0.171284290 H14 H 0.603876580 0.353641720 -0.116229170 H15 H 0.789870230 0.996057490 0.015014190 H16 H 0.605361470 0.369863750 0.068749510 H17 H 0.221561610 0.865678870 0.048503330 O1 O 0.582017050 0.461240780 -0.241506310 O2 O 0.303790070 0.820677000 -0.256183470 O3 O 0.715760980 0.915214230 -0.280462970 #END data_TH1_01263 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,-y,1/2-z 3 -x,1/2+y,1/2-z 4 1/2-x,1/2-y,+z 5 -x,-y,-z 6 1/2-x,+y,1/2+z 7 +x,1/2-y,1/2+z 8 1/2+x,1/2+y,-z _cell_length_a 34.4887 _cell_length_b 10.8041 _cell_length_c 15.1659 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.611413500 0.644812530 0.774044600 C2 C 0.641530090 1.115212340 0.603038450 C3 C 0.726232120 0.486805410 0.766325040 C4 C 0.605810300 0.883858620 0.774867600 C5 C 0.613662970 0.996358540 0.731257580 C6 C 0.760911910 0.389114930 0.917056930 C7 C 0.671282890 0.586126310 0.697451080 C8 C 0.765884030 0.433788090 0.758819360 C9 C 0.633092100 0.997153560 0.649645460 C10 C 0.706442400 0.487993990 0.847485060 C11 C 0.609569540 1.218504670 0.727467730 C12 C 0.644619880 0.883928030 0.612010220 C13 C 0.589729440 0.572430450 0.702940500 C14 C 0.668847460 0.538489600 0.853835960 C15 C 0.647371570 0.643757570 0.623262370 C16 C 0.636981680 0.774039370 0.654480610 C17 C 0.538644600 0.449260740 0.640676220 C18 C 0.617445630 0.774538870 0.736405270 C19 C 0.554842960 0.512175360 0.713326180 C20 C 0.651728510 0.586735340 0.779352230 C21 C 0.540984340 0.381901910 0.481635480 C22 C 0.707973990 0.536798430 0.691376070 C23 C 0.593395560 0.510369290 0.550160990 C24 C 0.609249610 0.571816770 0.620996210 C25 C 0.557784240 0.447934410 0.558715310 C26 C 0.487170420 0.325905590 0.579676860 C27 C 0.781518480 0.385086000 0.841085470 C28 C 0.628121590 1.225745270 0.648922390 C29 C 0.504064570 0.321033880 0.499130080 N1 N 0.724485170 0.438732650 0.921129320 N2 N 0.602361830 1.107930610 0.768143110 N3 N 0.503605240 0.387726120 0.648899870 H1 H 0.596341630 0.645255520 0.837253840 H2 H 0.710271300 0.439678250 0.979134150 H3 H 0.590799360 0.884258500 0.837830970 H4 H 0.588465560 1.107143970 0.826545760 H5 H 0.659522110 0.887681860 0.549135390 H6 H 0.653823680 0.538951190 0.916783340 H7 H 0.662423420 0.643316560 0.560152110 H8 H 0.539839010 0.512627680 0.776297940 H9 H 0.723978260 0.534479860 0.629881900 H10 H 0.607403700 0.507597810 0.486206540 H11 H 0.489960720 0.388794990 0.707606480 H12 H 0.490334880 0.271345420 0.445670160 H13 H 0.633396570 1.314645800 0.618410300 H14 H 0.810280760 0.345224770 0.839996790 H15 H 0.599394060 1.299588030 0.762526460 H16 H 0.772043320 0.353401770 0.978807100 H17 H 0.459753810 0.281271080 0.593917370 O1 O 0.783619810 0.431918510 0.688659730 O2 O 0.557230210 0.379635650 0.409639960 O3 O 0.658447330 1.117847010 0.531853440 #END data_TH1_01264 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,1/2+y,1/2-z 4 1/2-x,-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,1/2-y,1/2+z 8 1/2+x,+y,1/2-z _cell_length_a 13.3932 _cell_length_b 11.7764 _cell_length_c 33.6556 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.157041300 0.140195450 0.376120920 C2 C 0.073146950 0.328520700 0.531801880 C3 C 0.134551100 0.443976070 0.305055950 C4 C 0.206750410 0.163350960 0.450045590 C5 C 0.183831670 0.210643890 0.487437660 C6 C 0.284460180 0.505349570 0.251765250 C7 C 0.071023750 0.313000240 0.354158970 C8 C 0.121823070 0.549840500 0.281511150 C9 C 0.098085160 0.278204260 0.492511690 C10 C 0.220157620 0.375775240 0.300710080 C11 C 0.225236610 0.236009490 0.556399610 C12 C 0.035333610 0.298029240 0.459700480 C13 C 0.060809000 0.076520440 0.366255560 C14 C 0.231437320 0.275551060 0.323186140 C15 C -0.001894280 0.264778380 0.384713450 C16 C 0.057586550 0.251944630 0.423183490 C17 C -0.041154110 -0.080941490 0.346033220 C18 C 0.143926040 0.184245830 0.418492210 C19 C 0.053897710 -0.034749180 0.353980010 C20 C 0.157357340 0.245270400 0.349507420 C21 C -0.228405090 -0.062293540 0.342266140 C22 C 0.060140100 0.410789440 0.332195800 C23 C -0.118287360 0.098929620 0.363149830 C24 C -0.025578250 0.144157880 0.370917450 C25 C -0.127770110 -0.014508070 0.350558420 C26 C -0.141838710 -0.239731550 0.325697730 C27 C 0.204060830 0.574670130 0.254513890 C28 C 0.144035270 0.301675340 0.563286930 C29 C -0.228016260 -0.180513270 0.329453420 N1 N 0.293261220 0.408654720 0.273979230 N2 N 0.245457960 0.191304260 0.519779340 N3 N -0.050716850 -0.192546130 0.333633750 H1 H 0.223668980 0.087975190 0.372518670 H2 H 0.354452450 0.359726610 0.270917070 H3 H 0.273110690 0.111333650 0.446444240 H4 H 0.306775150 0.142942750 0.516080410 H5 H -0.030083760 0.350405620 0.464580640 H6 H 0.297790890 0.223509450 0.319608000 H7 H -0.068416770 0.316927320 0.388309720 H8 H 0.120279220 -0.086739140 0.350392300 H9 H -0.004852720 0.465121690 0.334847630 H10 H -0.186387220 0.147830050 0.366343220 H11 H 0.011359390 -0.239925930 0.330415310 H12 H -0.298962920 -0.220242950 0.322946140 H13 H 0.130083700 0.335812450 0.592599280 H14 H 0.199291280 0.650599330 0.236534960 H15 H 0.278710490 0.215142290 0.579414440 H16 H 0.346265570 0.522396830 0.231882650 H17 H -0.140068670 -0.327609270 0.316220080 O1 O 0.047747350 0.610457450 0.284881390 O2 O -0.304811560 -0.005740540 0.346022700 O3 O -0.001245220 0.387683980 0.536825370 #END data_TH1_01265 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,+y,1/2-z 4 1/2-x,1/2-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,-y,1/2+z 8 1/2+x,1/2+y,1/2-z _cell_length_a 20.7013 _cell_length_b 18.2566 _cell_length_c 13.8617 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.223535300 0.750046970 0.410174870 C2 C -0.031419230 0.749993210 0.583581800 C3 C 0.309216310 0.568683740 0.563208160 C4 C 0.099201670 0.750041280 0.389406720 C5 C 0.038065690 0.750021840 0.434249620 C6 C 0.371484870 0.455342240 0.465698430 C7 C 0.250952060 0.683243860 0.558113770 C8 C 0.337670900 0.507903880 0.620603710 C9 C 0.032787920 0.750008160 0.535481920 C10 C 0.313419820 0.569399270 0.461868440 C11 C -0.077748310 0.749968830 0.420636820 C12 C 0.089459360 0.750006780 0.591546760 C13 C 0.255515340 0.816785090 0.456418290 C14 C 0.286270380 0.627319760 0.408170300 C15 C 0.215097730 0.750013870 0.597420440 C16 C 0.149168760 0.750022690 0.547905070 C17 C 0.313428010 0.930677420 0.461983770 C18 C 0.153791480 0.750041650 0.446174120 C19 C 0.286275010 0.872778030 0.408249090 C20 C 0.255515610 0.683298380 0.456377400 C21 C 0.337667480 0.992123680 0.620754420 C22 C 0.277481200 0.626668960 0.610405600 C23 C 0.277476860 0.873361490 0.610481820 C24 C 0.250950040 0.816804480 0.558155460 C25 C 0.309218160 0.931360940 0.563322950 C26 C 0.371509260 1.044722700 0.465884720 C27 C 0.369139870 0.451330420 0.563203320 C28 C -0.086197140 0.749956350 0.517529520 C29 C 0.369157100 1.048703340 0.563391180 N1 N 0.344678160 0.512258760 0.415622490 N2 N -0.017789710 0.750005580 0.379264510 N3 N 0.344699600 0.987825500 0.415773010 H1 H 0.227072090 0.750057400 0.331682290 H2 H 0.347629930 0.512882950 0.343106250 H3 H 0.102746280 0.750049380 0.311224530 H4 H -0.013899480 0.750011170 0.306842410 H5 H 0.083758940 0.749988090 0.669283500 H6 H 0.289781410 0.627353160 0.329984650 H7 H 0.211565940 0.749997460 0.675794290 H8 H 0.289793220 0.872769310 0.330064230 H9 H 0.275069140 0.624506040 0.688472190 H10 H 0.275060800 0.875496080 0.688549410 H11 H 0.347655590 0.987224140 0.343256780 H12 H 0.390835240 1.094436800 0.600963580 H13 H -0.134272680 0.749923820 0.548075960 H14 H 0.390806260 0.405575410 0.600745130 H15 H -0.117848390 0.749951800 0.370438550 H16 H 0.394646150 0.413847050 0.421845980 H17 H 0.394684470 1.086224320 0.422059730 O1 O 0.334497170 0.506275300 0.709003650 O2 O 0.334521240 0.993704730 0.709157940 O3 O -0.037032250 0.749957400 0.671737020 #END data_TH1_01266 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 11.5573 _cell_length_b 21.4966 _cell_length_c 16.2863 _cell_angle_alpha 90.0 _cell_angle_beta 90.8314 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.568508800 0.301167790 0.670755780 C2 C 0.444040090 0.064560690 0.816006530 C3 C 0.701915460 0.395759160 0.885694300 C4 C 0.579620860 0.180845010 0.668854300 C5 C 0.547558530 0.124261620 0.705940110 C6 C 0.917229240 0.454195460 0.885797060 C7 C 0.555093590 0.336323770 0.813561020 C8 C 0.742450400 0.427496590 0.961970360 C9 C 0.478405130 0.123939650 0.776367860 C10 C 0.770203690 0.395024870 0.814843730 C11 C 0.554061700 0.012453620 0.708157490 C12 C 0.441564680 0.180966720 0.809409040 C13 C 0.451035920 0.332129160 0.656117250 C14 C 0.730894760 0.364795120 0.742847880 C15 C 0.440641080 0.301843930 0.800895970 C16 C 0.472777250 0.236237120 0.773297470 C17 C 0.300670400 0.384732320 0.580159980 C18 C 0.542247770 0.235906780 0.702587510 C19 C 0.411885840 0.357801320 0.583400310 C20 C 0.624520150 0.335935360 0.742830130 C21 C 0.113138890 0.413687510 0.647423360 C22 C 0.593597910 0.365853790 0.883773580 C23 C 0.272986700 0.358816050 0.723523100 C24 C 0.381512750 0.332513830 0.726800830 C25 C 0.230564420 0.385420590 0.650101690 C26 C 0.151245470 0.437414930 0.502937270 C27 C 0.855885420 0.456628090 0.955956160 C28 C 0.487788350 0.008884310 0.775905500 C29 C 0.079514800 0.439612770 0.567904600 N1 N 0.876762960 0.424493070 0.816920120 N2 N 0.583705580 0.068068980 0.673574250 N3 N 0.258696200 0.410954700 0.507993350 H1 H 0.622114880 0.300884270 0.616203790 H2 H 0.925481220 0.423910520 0.766153910 H3 H 0.633018470 0.180583610 0.614517330 H4 H 0.633186530 0.068409320 0.623181150 H5 H 0.388431560 0.179138180 0.863660910 H6 H 0.784261030 0.364500580 0.688495460 H7 H 0.387123840 0.302126870 0.855369370 H8 H 0.465306500 0.357514910 0.529075100 H9 H 0.543107010 0.367258410 0.939317700 H10 H 0.216910730 0.360094290 0.776275740 H11 H 0.309007060 0.410411160 0.458023080 H12 H -0.005003830 0.460878030 0.561958800 H13 H 0.465814700 -0.035831740 0.801823490 H14 H 0.890270040 0.480490440 1.009440640 H15 H 0.587332760 -0.028390910 0.677521470 H16 H 1.001626920 0.475557020 0.880169120 H17 H 0.127776390 0.456423620 0.443394650 O1 O 0.684199010 0.428639040 1.024377600 O2 O 0.050715040 0.414764980 0.707744670 O3 O 0.383825890 0.063304740 0.877453730 #END data_TH1_01267 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,+y,1/2-z 4 1/2-x,1/2-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,-y,1/2+z 8 1/2+x,1/2+y,1/2-z _cell_length_a 22.9242 _cell_length_b 14.8953 _cell_length_c 21.5864 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.334358420 0.329296230 0.520146190 C2 C 0.446188660 0.674001100 0.481420720 C3 C 0.350964890 0.217544910 0.336628480 C4 C 0.410987060 0.447056980 0.554345820 C5 C 0.437122210 0.531269870 0.543413210 C6 C 0.396803470 0.046418760 0.317596540 C7 C 0.323667680 0.336162100 0.407200420 C8 C 0.355398890 0.183281120 0.272097560 C9 C 0.418954330 0.585074780 0.493405860 C10 C 0.369398440 0.165166950 0.387243570 C11 C 0.507323110 0.643676050 0.572357380 C12 C 0.374250620 0.553672630 0.454335830 C13 C 0.269812830 0.354219350 0.523876370 C14 C 0.364983220 0.198329910 0.448242550 C15 C 0.299988360 0.427452670 0.427392710 C16 C 0.348694500 0.471497180 0.464933790 C17 C 0.173115000 0.358260880 0.566564850 C18 C 0.367344880 0.418129460 0.515320100 C19 C 0.231625500 0.329522250 0.570076320 C20 C 0.342334270 0.282871570 0.457618410 C21 C 0.092330090 0.442097140 0.512445950 C22 C 0.328007580 0.303682930 0.347696570 C23 C 0.193985140 0.435542760 0.470146180 C24 C 0.251106950 0.407551560 0.473495010 C25 C 0.153925230 0.411392650 0.516645920 C26 C 0.076585360 0.361415300 0.610135820 C27 C 0.379885010 0.093293490 0.266922250 C28 C 0.491908370 0.698663870 0.525142640 C29 C 0.055329060 0.412568870 0.563430490 N1 N 0.391974340 0.080424790 0.376206480 N2 N 0.481134610 0.562340640 0.581774640 N3 N 0.133591640 0.334591470 0.612253820 H1 H 0.348768200 0.288147830 0.559026420 H2 H 0.405136650 0.043062010 0.412491810 H3 H 0.425328420 0.406047670 0.593067000 H4 H 0.494067740 0.523728540 0.617526230 H5 H 0.361261500 0.596677370 0.416245440 H6 H 0.379331110 0.157366970 0.486984440 H7 H 0.285603840 0.468536010 0.388568390 H8 H 0.245991920 0.288529800 0.608795520 H9 H 0.314202750 0.342322420 0.307747520 H10 H 0.177847900 0.476483190 0.432331180 H11 H 0.147417250 0.296569490 0.647929840 H12 H 0.010001100 0.432703390 0.563067410 H13 H 0.513459410 0.762622480 0.518913630 H14 H 0.384268930 0.064539030 0.221151200 H15 H 0.541173850 0.660853860 0.605298440 H16 H 0.415084550 -0.020503490 0.314667520 H17 H 0.049766800 0.338840780 0.648399680 O1 O 0.339578120 0.227928020 0.227352540 O2 O 0.074749010 0.488432560 0.469287510 O3 O 0.430971820 0.721887260 0.438055570 #END data_TH1_01268 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 +x,-y,1/2+z 3 1/2+x,1/2+y,+z 4 1/2+x,1/2-y,1/2+z _cell_length_a 8.6975 _cell_length_b 20.5316 _cell_length_c 16.842 _cell_angle_alpha 90.0 _cell_angle_beta 105.012 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.009742050 0.560713840 0.827555540 C2 C -0.499879100 0.602350330 0.986062920 C3 C -0.231511640 0.615307210 0.579194390 C4 C -0.088720010 0.612611690 0.945658050 C5 C -0.215572890 0.621621890 0.982399760 C6 C -0.098152100 0.704179850 0.491057410 C7 C -0.213834190 0.554866070 0.704281060 C8 C -0.321333430 0.631864860 0.493825330 C9 C -0.365226420 0.593192850 0.947861010 C10 C -0.082379960 0.643652250 0.615163970 C11 C -0.315483290 0.668278190 1.090159990 C12 C -0.386731640 0.555557530 0.875981870 C13 C 0.017826250 0.486526090 0.823012560 C14 C 0.001761120 0.627586600 0.696160310 C15 C -0.265707210 0.507648950 0.762493120 C16 C -0.263061220 0.546713360 0.840035640 C17 C 0.139551330 0.380706020 0.840711150 C18 C -0.113368690 0.575528770 0.875350670 C19 C 0.152543260 0.448936850 0.849401410 C20 C -0.064172990 0.583678960 0.739672770 C21 C -0.023889060 0.279445420 0.796139650 C22 C -0.295783520 0.570602330 0.625218660 C23 C -0.144248200 0.391058440 0.779239420 C24 C -0.131792440 0.457659830 0.787668250 C25 C -0.008726090 0.351345350 0.805621020 C26 C 0.263915260 0.275212220 0.859000610 C27 C -0.241933260 0.678701760 0.452869300 C28 C -0.462219830 0.642315050 1.060109610 C29 C 0.125037670 0.243920040 0.825809090 N1 N -0.019435250 0.687632010 0.569720750 N2 N -0.194776270 0.658646350 1.053127360 N3 N 0.272715740 0.341500490 0.866609760 H1 H 0.125206950 0.582960990 0.854827470 H2 H 0.087290890 0.707854030 0.595579460 H3 H 0.026309340 0.634764530 0.972801410 H4 H -0.087598070 0.678945630 1.077732600 H5 H -0.503353040 0.534337770 0.850912780 H6 H 0.116776320 0.649734410 0.723350540 H7 H -0.381001480 0.485439930 0.735259010 H8 H 0.267538850 0.471112440 0.876558670 H9 H -0.410806440 0.549636330 0.595771940 H10 H -0.256634900 0.366966250 0.752479410 H11 H 0.378692840 0.362612800 0.891699450 H12 H 0.121952680 0.191403110 0.820627200 H13 H -0.555264660 0.650828310 1.090818000 H14 H -0.301227120 0.692776150 0.390579950 H15 H -0.285280760 0.698080630 1.145086370 H16 H -0.037338140 0.739029660 0.461624740 H17 H 0.375724790 0.249650380 0.881372080 O1 O -0.451532630 0.607688970 0.461384920 O2 O -0.152091980 0.252922640 0.765677780 O3 O -0.631262600 0.577984620 0.956871240 #END data_TH1_01269 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,+y,1/2-z 4 1/2-x,1/2-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,-y,1/2+z 8 1/2+x,1/2+y,1/2-z _cell_length_a 26.4327 _cell_length_b 18.0173 _cell_length_c 13.8414 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.686278370 0.000034430 0.616245380 C2 C 0.881773610 0.000033180 0.426042220 C3 C 0.615733000 -0.183720420 0.468698360 C4 C 0.784036020 0.000037250 0.628875510 C5 C 0.830839220 0.000030860 0.580003370 C6 C 0.569259770 -0.298589210 0.570305490 C7 C 0.661430930 -0.067634110 0.470009710 C8 C 0.592153910 -0.245300740 0.413121330 C9 C 0.832642330 0.000034190 0.478374280 C10 C 0.614772820 -0.183012490 0.570364730 C11 C 0.921766570 -0.000013900 0.586032880 C12 C 0.787013430 0.000036550 0.425995290 C13 C 0.660190610 0.067663390 0.572093730 C14 C 0.637245920 -0.124329020 0.622327220 C15 C 0.688577180 0.000032560 0.428352670 C16 C 0.741298800 0.000039710 0.473572140 C17 C 0.614745140 0.183063550 0.570353570 C18 C 0.740019670 0.000041720 0.575657220 C19 C 0.637227830 0.124389010 0.622319130 C20 C 0.660198220 -0.067596070 0.572096350 C21 C 0.592128150 0.245349640 0.413109300 C22 C 0.639475420 -0.124954300 0.419414000 C23 C 0.639464350 0.125014380 0.419408260 C24 C 0.661424680 0.067700240 0.470006210 C25 C 0.615710210 0.183773260 0.468687720 C26 C 0.569206020 0.298618410 0.570289880 C27 C 0.568854090 -0.302638010 0.472596720 C28 C 0.926150500 -0.000009770 0.488537720 C29 C 0.568805490 0.302668190 0.472581370 N1 N 0.591381520 -0.240922490 0.618666130 N2 N 0.875804830 0.000010730 0.631355530 N3 N 0.591336760 0.240959940 0.618653430 H1 H 0.685314860 0.000031750 0.695009230 H2 H 0.590738380 -0.240302240 0.691412460 H3 H 0.783059280 0.000032250 0.707329320 H4 H 0.874425300 0.000004090 0.704068990 H5 H 0.789687140 0.000030980 0.347845870 H6 H 0.636295540 -0.124308390 0.700782290 H7 H 0.689539490 0.000029190 0.349707910 H8 H 0.636271800 0.124366950 0.700773880 H9 H 0.639568820 -0.127132840 0.341149450 H10 H 0.639560610 0.127190420 0.341143670 H11 H 0.590690390 0.240338350 0.691399680 H12 H 0.550978440 0.349013100 0.436423910 H13 H 0.963063540 -0.000033030 0.454825180 H14 H 0.551041660 -0.348996570 0.436442860 H15 H 0.954295000 -0.000035550 0.633628340 H16 H 0.552147910 -0.340644940 0.615686010 H17 H 0.552078330 0.340661730 0.615667660 O1 O 0.592605760 -0.246936080 0.324468470 O2 O 0.592558240 0.246966560 0.324455580 O3 O 0.884139530 0.000011960 0.337474810 #END data_TH1_01270 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 13.6524 _cell_length_b 17.7627 _cell_length_c 25.9948 _cell_angle_alpha 90.0 _cell_angle_beta 73.955 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.185255530 0.628495540 0.679128990 C2 C 0.437409910 0.877639880 0.574756970 C3 C 0.256399670 0.629409660 0.830818680 C4 C 0.201978010 0.754448060 0.627224160 C5 C 0.265730260 0.814055980 0.602231480 C6 C 0.103386490 0.629389900 0.927423510 C7 C 0.305085380 0.629119830 0.734142160 C8 C 0.286483800 0.629718160 0.881603770 C9 C 0.369440260 0.815082920 0.600999120 C10 C 0.153128420 0.629105740 0.831159690 C11 C 0.287074070 0.931159690 0.553967460 C12 C 0.408821960 0.755701270 0.625099150 C13 C 0.243283500 0.559928960 0.650691350 C14 C 0.125475670 0.628803170 0.782759240 C15 C 0.376680210 0.629066640 0.677405400 C16 C 0.346712530 0.697479280 0.649512030 C17 C 0.267309170 0.442667440 0.602857480 C18 C 0.242699680 0.697129690 0.650463890 C19 C 0.203052670 0.502134870 0.627646610 C20 C 0.201096220 0.628811640 0.735046880 C21 C 0.439520310 0.379850230 0.575605120 C22 C 0.331932340 0.629411610 0.781421030 C23 C 0.409899130 0.502115550 0.625524660 C24 C 0.347297330 0.560200740 0.649739190 C25 C 0.371023520 0.442255820 0.601629720 C26 C 0.289652990 0.325227940 0.554981360 C27 C 0.201185590 0.629687710 0.929902420 C28 C 0.387367870 0.935559690 0.551374540 C29 C 0.389979320 0.321408660 0.552406540 N1 N 0.078966700 0.629107180 0.879834220 N2 N 0.227184890 0.872580110 0.578492190 N3 N 0.229263450 0.383679350 0.579314120 H1 H 0.105010050 0.628258110 0.679853620 H2 H 0.005120730 0.628888320 0.879983980 H3 H 0.122042540 0.754190810 0.627956410 H4 H 0.152954230 0.871732450 0.579424090 H5 H 0.488957970 0.758151400 0.623472730 H6 H 0.045554880 0.628566820 0.783461520 H7 H 0.456802530 0.629307150 0.676685510 H8 H 0.123117190 0.501912990 0.628378500 H9 H 0.410727690 0.629646420 0.782520440 H10 H 0.490053570 0.500136740 0.623906640 H11 H 0.155029270 0.384088640 0.580240110 H12 H 0.435750330 0.274411080 0.532876140 H13 H 0.432737490 0.982642370 0.531687480 H14 H 0.218043490 0.629912750 0.968182220 H15 H 0.248583130 0.973632810 0.536826710 H16 H 0.039032320 0.629361710 0.962865950 H17 H 0.251527000 0.282356880 0.537980710 O1 O 0.376102120 0.630005610 0.882146120 O2 O 0.530147300 0.378453630 0.574130630 O3 O 0.528023370 0.879569540 0.573275910 #END data_TH1_01271 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,1/2+z 3 1/2-x,+y,1/2+z 4 1/2+x,-y,+z _cell_length_a 16.2065 _cell_length_b 19.7468 _cell_length_c 12.4369 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.481295840 0.756548510 0.893306370 C2 C 0.550718250 0.495152760 1.085682920 C3 C 0.717973860 0.852941480 0.935328510 C4 C 0.478561010 0.625681090 0.879975910 C5 C 0.496346910 0.563105660 0.929420160 C6 C 0.798515050 0.916095350 0.764548630 C7 C 0.600413360 0.790664630 1.002202490 C8 C 0.799421740 0.885170490 0.955643310 C9 C 0.531695820 0.560839370 1.032729840 C10 C 0.681904050 0.854072640 0.832396010 C11 C 0.495838670 0.441390650 0.922806240 C12 C 0.549124270 0.621989730 1.086209800 C13 C 0.427524870 0.790885520 0.978192410 C14 C 0.604635260 0.823356890 0.814053550 C15 C 0.546639800 0.753743730 1.084306640 C16 C 0.531810290 0.683110010 1.038074960 C17 C 0.310176140 0.850615530 1.048223030 C18 C 0.496306370 0.684674230 0.934302230 C19 C 0.352077450 0.821007120 0.960690460 C20 C 0.564873090 0.792166380 0.898449190 C21 C 0.301195340 0.880521730 1.244912460 C22 C 0.675831530 0.820672600 1.019956590 C23 C 0.422003040 0.818301490 1.167328370 C24 C 0.462989420 0.789381250 1.081990740 C25 C 0.344806320 0.849464260 1.151990720 C26 C 0.192086060 0.910466980 1.116641050 C27 C 0.836578700 0.916818530 0.861495090 C28 C 0.529793740 0.435663940 1.021900800 C29 C 0.221926010 0.911105960 1.218361650 N1 N 0.723524610 0.885864800 0.749270200 N2 N 0.479282150 0.502844780 0.876976930 N3 N 0.234201530 0.881325160 1.033371070 H1 H 0.453907450 0.757724090 0.813237810 H2 H 0.697600510 0.886614340 0.675684690 H3 H 0.451282500 0.626874870 0.800221220 H4 H 0.453993550 0.504586010 0.803058980 H5 H 0.576336500 0.618524200 1.165640260 H6 H 0.577330750 0.824515140 0.734312570 H7 H 0.573992930 0.752569630 1.164250550 H8 H 0.324816290 0.822173320 0.880924670 H9 H 0.705246560 0.820681770 1.098236020 H10 H 0.446996290 0.818265230 1.248175020 H11 H 0.209538420 0.882090880 0.959053570 H12 H 0.187129550 0.934577560 1.282531380 H13 H 0.542160290 0.386304730 1.055973580 H14 H 0.895916840 0.941155420 0.871008950 H15 H 0.479870190 0.397782460 0.874243820 H16 H 0.825158060 0.939335330 0.693707240 H17 H 0.133331520 0.932925430 1.095382050 O1 O 0.831901770 0.884709710 1.044802010 O2 O 0.330372800 0.880059040 1.335989470 O3 O 0.581561980 0.492114440 1.175696700 #END data_TH1_01272 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,+z 3 1/4-x,1/4+y,1/4+z 4 1/4+x,1/4-y,1/4+z 5 +x,1/2+y,1/2+z 6 -x,1/2-y,1/2+z 7 1/4-x,3/4+y,3/4+z 8 1/4+x,3/4-y,3/4+z 9 1/2+x,+y,1/2+z 10 1/2-x,-y,1/2+z 11 3/4-x,1/4+y,3/4+z 12 3/4+x,1/4-y,3/4+z 13 1/2+x,1/2+y,+z 14 1/2-x,1/2-y,+z 15 3/4-x,3/4+y,1/4+z 16 3/4+x,3/4-y,1/4+z _cell_length_a 13.8231 _cell_length_b 37.1461 _cell_length_c 21.5936 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.348485930 0.045632070 0.308359050 C2 C -0.033688210 0.108481910 0.332645050 C3 C 0.375622040 -0.004095070 0.488053050 C4 C 0.175706770 0.054525680 0.264564520 C5 C 0.083641220 0.070267810 0.272113260 C6 C 0.429804560 -0.076005750 0.500648600 C7 C 0.340822940 0.046675870 0.421814450 C8 C 0.383561800 -0.019470050 0.551431770 C9 C 0.063129570 0.091739260 0.324188980 C10 C 0.394918090 -0.025195130 0.435341880 C11 C -0.078057610 0.079717440 0.234367060 C12 C 0.135870040 0.097312430 0.368762300 C13 C 0.414893210 0.078385570 0.313166830 C14 C 0.387175990 -0.010333870 0.375462630 C15 C 0.312412260 0.085203420 0.405034550 C16 C 0.225766060 0.081968390 0.361472750 C17 C 0.542391760 0.118771060 0.283513780 C18 C 0.245419800 0.060465480 0.308958490 C19 C 0.487370610 0.087479310 0.272308130 C20 C 0.360408400 0.025192290 0.369266760 C21 C 0.581200380 0.173488060 0.347931260 C22 C 0.348420400 0.032125920 0.480221470 C23 C 0.449106540 0.130431270 0.376544330 C24 C 0.395335360 0.099898950 0.365683410 C25 C 0.523657930 0.140429120 0.335634790 C26 C 0.670405330 0.158855670 0.252961840 C27 C 0.412280280 -0.057208500 0.553211080 C28 C -0.102483900 0.100629020 0.283313150 C29 C 0.656133330 0.180838410 0.302163010 N1 N 0.421669020 -0.060832410 0.443194940 N2 N 0.011905850 0.064824180 0.228333090 N3 N 0.615810470 0.128675410 0.243338890 H1 H 0.363606190 0.029042590 0.267834450 H2 H 0.435443350 -0.075880450 0.405414110 H3 H 0.190797060 0.037998570 0.224206910 H4 H 0.026739830 0.049449590 0.191109840 H5 H 0.117790690 0.113971930 0.408319880 H6 H 0.402229640 -0.026848040 0.335083680 H7 H 0.297311940 0.101765470 0.445500280 H8 H 0.502417120 0.070947750 0.231949200 H9 H 0.334063620 0.047650500 0.521723030 H10 H 0.436498290 0.147668730 0.416238550 H11 H 0.629090460 0.113138620 0.206074430 H12 H 0.700547100 0.204524070 0.308502240 H13 H -0.174280150 0.112026720 0.286765500 H14 H 0.419334990 -0.069979480 0.597995300 H15 H -0.128177340 0.073591530 0.197275260 H16 H 0.451206960 -0.104056140 0.501050090 H17 H 0.725703930 0.163877720 0.218487390 O1 O 0.367015360 -0.001516660 0.597964870 O2 O 0.566002490 0.192718060 0.393124110 O3 O -0.052995140 0.127278040 0.377735190 #END data_TH1_01273 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,1/2+z 3 1/2-x,1/2+y,1/2+z 4 1/2+x,1/2-y,+z _cell_length_a 12.0386 _cell_length_b 18.9851 _cell_length_c 11.2403 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.853013350 0.452409290 0.374763940 C2 C 0.684558390 0.193305600 0.580036530 C3 C 0.623609430 0.476923250 0.082859020 C4 C 0.785068110 0.383518490 0.559847350 C5 C 0.744225800 0.319610020 0.606437190 C6 C 0.511201790 0.603256330 0.044436550 C7 C 0.753834350 0.408802600 0.198983030 C8 C 0.545759910 0.481637460 -0.019543910 C9 C 0.727579830 0.260974090 0.531914850 C10 C 0.640655420 0.534720600 0.159125410 C11 C 0.680097120 0.252326010 0.774200240 C12 C 0.752272340 0.266950510 0.409961370 C13 C 0.959756830 0.428409500 0.313464230 C14 C 0.714689290 0.529662440 0.255951670 C15 C 0.822966360 0.344809510 0.235127250 C16 C 0.792136430 0.329284130 0.364332910 C17 C 1.153690670 0.429627800 0.263507500 C18 C 0.808484360 0.387767950 0.440145900 C19 C 1.063253220 0.458259830 0.326871480 C20 C 0.770199850 0.467240860 0.274890800 C21 C 1.233371540 0.340774780 0.120381630 C22 C 0.681547720 0.413836640 0.104520200 C23 C 1.031859640 0.342070820 0.175811200 C24 C 0.943495190 0.369948200 0.237579570 C25 C 1.138627940 0.371419900 0.187654750 C26 C 1.348161670 0.431818600 0.214709560 C27 C 0.491048170 0.549708850 -0.032205820 C28 C 0.662232890 0.194011420 0.707472180 C29 C 1.339353740 0.375941980 0.140387140 N1 N 0.583517400 0.596734840 0.137586430 N2 N 0.719827150 0.313576130 0.726409710 N3 N 1.258855140 0.458404020 0.274975910 H1 H 0.865603940 0.497515560 0.433298360 H2 H 0.595842450 0.638024380 0.192269290 H3 H 0.797618060 0.428461120 0.618120100 H4 H 0.731794940 0.355599650 0.779567180 H5 H 0.738540920 0.220863010 0.354963570 H6 H 0.727256500 0.574577920 0.314280010 H7 H 0.810386120 0.299772990 0.176680110 H8 H 1.075764600 0.503191770 0.385177280 H9 H 0.666597610 0.370314310 0.044184170 H10 H 1.023009970 0.297295930 0.116722660 H11 H 1.269442200 0.500052580 0.329298610 H12 H 1.411575100 0.356132910 0.093954920 H13 H 0.630726010 0.146334210 0.747909030 H14 H 0.433345450 0.556507520 -0.105057050 H15 H 0.664016210 0.253846370 0.868980380 H16 H 0.471353010 0.654191540 0.036453950 H17 H 1.426179770 0.458617990 0.230689640 O1 O 0.529744600 0.431830230 -0.087030080 O2 O 1.221929360 0.290050190 0.053783610 O3 O 0.669450210 0.141594920 0.516510920 #END data_TH1_01274 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,1/2+z 3 1/2-x,+y,1/2+z 4 1/2+x,-y,+z _cell_length_a 12.5076 _cell_length_b 11.2544 _cell_length_c 22.1602 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.628697940 0.532446290 0.669119070 C2 C 0.481498840 0.355699210 0.437753210 C3 C 0.331012070 0.664769300 0.740867810 C4 C 0.619284970 0.361016120 0.591332480 C5 C 0.582049450 0.321269530 0.534769950 C6 C 0.260820710 0.601996370 0.855920500 C7 C 0.464125300 0.650142820 0.662253500 C8 C 0.227587590 0.713736450 0.762702910 C9 C 0.521192650 0.396626710 0.497493310 C10 C 0.392604320 0.588368810 0.777199530 C11 C 0.569830160 0.166199500 0.460422930 C12 C 0.497896630 0.512475300 0.517443730 C13 C 0.688621180 0.645732530 0.651854110 C14 C 0.490567140 0.542470750 0.756037000 C15 C 0.516355000 0.673474590 0.601074940 C16 C 0.534167890 0.551418050 0.572635980 C17 C 0.834882310 0.783847750 0.649072250 C18 C 0.595212010 0.474845550 0.609630440 C19 C 0.791057590 0.675281520 0.668984450 C20 C 0.525205830 0.573511570 0.699196860 C21 C 0.820370950 0.975715140 0.590965860 C22 C 0.368534160 0.694859020 0.682984340 C23 C 0.670535780 0.828324020 0.595488930 C24 C 0.627630360 0.722402210 0.614883110 C25 C 0.775002270 0.860996520 0.612240330 C26 C 0.982345390 0.920908210 0.646904870 C27 C 0.197786680 0.675821940 0.823299670 C28 C 0.510989990 0.234101800 0.422429700 C29 C 0.929095050 0.999048370 0.611444840 N1 N 0.355470100 0.558913040 0.834142090 N2 N 0.604827190 0.207300070 0.515022390 N3 N 0.937663240 0.816243030 0.665490040 H1 H 0.675787430 0.473325700 0.697643960 H2 H 0.399671570 0.504233520 0.860062160 H3 H 0.666189230 0.302155180 0.619760250 H4 H 0.648379300 0.153529250 0.541769750 H5 H 0.450866860 0.568289090 0.487699350 H6 H 0.537498540 0.483578920 0.784434060 H7 H 0.469329380 0.732502090 0.572595070 H8 H 0.837938220 0.616376480 0.697401080 H9 H 0.319257650 0.753869520 0.656130580 H10 H 0.626519810 0.889654420 0.567108390 H11 H 0.980364880 0.760905990 0.691847510 H12 H 0.966634860 1.081146730 0.597494730 H13 H 0.484479770 0.199019680 0.379526220 H14 H 0.123325130 0.708404900 0.841789810 H15 H 0.592523240 0.075696710 0.449815720 H16 H 0.240012630 0.572869110 0.901003460 H17 H 1.063143850 0.936704340 0.662560920 O1 O 0.172716110 0.780451540 0.731702290 O2 O 0.769432010 1.044203070 0.558844760 O3 O 0.428296690 0.420044140 0.404607590 #END data_TH1_01275 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,-z _cell_length_a 11.5479 _cell_length_b 17.439 _cell_length_c 19.7956 _cell_angle_alpha 90.0 _cell_angle_beta 123.9354 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.298898750 0.687768010 0.570782960 C2 C 0.241622560 0.959478160 0.385499580 C3 C 0.383541500 0.793786880 0.790928090 C4 C 0.155903100 0.765789810 0.437019320 C5 C 0.145725980 0.832633430 0.393936170 C6 C 0.233855120 0.753929850 0.857711880 C7 C 0.426113530 0.777132120 0.685427050 C8 C 0.418331900 0.832661690 0.866960840 C9 C 0.251208670 0.888759920 0.430335350 C10 C 0.277542340 0.738031000 0.753128800 C11 C 0.018748010 0.908296580 0.271718700 C12 C 0.367294250 0.877297880 0.510505730 C13 C 0.441249270 0.656454420 0.595984510 C14 C 0.245445790 0.701524650 0.681050150 C15 C 0.495280570 0.790641300 0.639446080 C16 C 0.377400240 0.812095560 0.552648540 C17 C 0.607266570 0.562700250 0.612131190 C18 C 0.270743760 0.756176260 0.515382170 C19 C 0.469465400 0.582402980 0.585253320 C20 C 0.319426310 0.721234980 0.648084980 C21 C 0.860241960 0.597674800 0.677966170 C22 C 0.457300970 0.812700770 0.755776270 C23 C 0.682435080 0.692984980 0.659487450 C24 C 0.548003080 0.712317340 0.633296280 C25 C 0.714535370 0.617781180 0.649377640 C26 C 0.771767950 0.467890640 0.627702120 C27 C 0.334455600 0.807976000 0.897089750 C28 C 0.116422380 0.964442050 0.303136050 C29 C 0.879654630 0.518062740 0.663952950 N1 N 0.205131730 0.719539470 0.787862730 N2 N 0.031593560 0.844079870 0.315039330 N3 N 0.639171560 0.488735380 0.602271420 H1 H 0.216572970 0.644645740 0.542000800 H2 H 0.129329280 0.679627540 0.760714120 H3 H 0.073921890 0.722823620 0.408373830 H4 H -0.043762340 0.803847000 0.289116090 H5 H 0.446693290 0.921577810 0.536800840 H6 H 0.163451360 0.658568390 0.652359530 H7 H 0.577476050 0.833701490 0.668186690 H8 H 0.387440360 0.539462440 0.556586700 H9 H 0.538285910 0.855844730 0.786355950 H10 H 0.767337830 0.734046060 0.688385660 H11 H 0.562255150 0.449415410 0.575605550 H12 H 0.983401560 0.499816100 0.683408320 H13 H 0.103250420 1.014575030 0.267320140 H14 H 0.354693730 0.834135530 0.952240410 H15 H -0.074911020 0.910971520 0.210660660 H16 H 0.170498230 0.734861320 0.879169480 H17 H 0.784171680 0.408535080 0.616780750 O1 O 0.510357080 0.881433890 0.900822320 O2 O 0.955225770 0.644871070 0.710603680 O3 O 0.332473270 1.009091940 0.416181890 #END data_TH1_01276 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,-z 5 -x,-y,-z 6 +x,-y,+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,+z _cell_length_a 34.867 _cell_length_b 42.1245 _cell_length_c 6.9208 _cell_angle_alpha 90.0 _cell_angle_beta 122.8902 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.275771210 0.354563760 0.636131310 C2 C 0.110371460 0.391975000 0.584562820 C3 C 0.303842510 0.266140650 1.004060830 C4 C 0.191601340 0.373316740 0.390955670 C5 C 0.152047380 0.382269470 0.385399520 C6 C 0.320799650 0.210489610 0.844676630 C7 C 0.286383750 0.322180920 0.956218130 C8 C 0.313279560 0.236517530 1.139706320 C9 C 0.151877870 0.382575060 0.588297340 C10 C 0.303420940 0.266286390 0.799546570 C11 C 0.073827140 0.399690540 0.168974490 C12 C 0.191796120 0.373804490 0.797389630 C13 C 0.311501370 0.377084970 0.818050080 C14 C 0.294438640 0.294516180 0.672311330 C15 C 0.276345450 0.354927030 1.013569530 C16 C 0.230431680 0.365058690 0.803137970 C17 C 0.372270670 0.415366270 0.980691930 C18 C 0.230145770 0.364855930 0.598137990 C19 C 0.341215670 0.395803630 0.795383880 C20 C 0.286064720 0.322001730 0.751128590 C21 C 0.405548820 0.436330960 1.382463380 C22 C 0.295159090 0.294606150 1.080182620 C23 C 0.342165180 0.396404260 1.203853160 C24 C 0.311833340 0.377294910 1.023175430 C25 C 0.372954560 0.415798810 1.185895290 C26 C 0.433126790 0.453693300 1.140206810 C27 C 0.321713010 0.208722990 1.042545980 C28 C 0.071384100 0.400493070 0.357661160 C29 C 0.435558330 0.455225850 1.342069620 N1 N 0.311976950 0.238236490 0.725061580 N2 N 0.112709670 0.390905160 0.179878360 N3 N 0.402614100 0.434475490 0.963526030 H1 H 0.275529690 0.354410080 0.477908680 H2 H 0.311658950 0.238395480 0.578681150 H3 H 0.191374980 0.373159460 0.233392960 H4 H 0.112906990 0.390667630 0.034907950 H5 H 0.190558230 0.374283010 0.950517720 H6 H 0.294194430 0.294374400 0.514699580 H7 H 0.276585220 0.355078050 1.171549270 H8 H 0.340968280 0.395643370 0.637764300 H9 H 0.295731370 0.293704840 1.238262990 H10 H 0.343553700 0.397276930 1.364080950 H11 H 0.402065410 0.434128130 0.816538830 H12 H 0.460080330 0.470666500 1.478638370 H13 H 0.040119430 0.407548510 0.343430360 H14 H 0.328793250 0.186412770 1.133223650 H15 H 0.045226860 0.405939060 -0.000977200 H16 H 0.326980400 0.190099400 0.769883910 H17 H 0.455132600 0.467549550 1.107050420 O1 O 0.313786940 0.235901960 1.318404060 O2 O 0.406686380 0.437035690 1.562820280 O3 O 0.109536470 0.392383870 0.759587930 #END data_TH1_01277 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,+y,1/2-z 4 1/2-x,1/2-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,-y,1/2+z 8 1/2+x,1/2+y,1/2-z _cell_length_a 13.1902 _cell_length_b 13.4264 _cell_length_c 34.5219 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.376805500 0.244029170 0.874506170 C2 C 0.283507950 0.473999600 0.736842060 C3 C 0.226458420 0.423651310 0.960729680 C4 C 0.307111360 0.250333670 0.804411800 C5 C 0.285481040 0.308757310 0.771493840 C6 C 0.092639480 0.339922840 1.014071080 C7 C 0.340320990 0.403107570 0.906519100 C8 C 0.177342450 0.490043600 0.989651960 C9 C 0.305986990 0.411633230 0.771386500 C10 C 0.206258040 0.320729700 0.960101740 C11 C 0.221820090 0.320401360 0.706372310 C12 C 0.348464150 0.455583440 0.804644010 C13 C 0.488869860 0.267102810 0.881162260 C14 C 0.253275220 0.258470140 0.932549370 C15 C 0.415416200 0.434027360 0.875049610 C16 C 0.369621460 0.398679390 0.836798770 C17 C 0.664988620 0.232045720 0.892328480 C18 C 0.348665550 0.295444260 0.836524900 C19 C 0.564943870 0.198217460 0.886502590 C20 C 0.319378100 0.299871170 0.906205330 C21 C 0.792168980 0.371180070 0.898807550 C22 C 0.294365010 0.463758840 0.933432760 C23 C 0.607595480 0.403202160 0.887149340 C24 C 0.509905860 0.370322200 0.881461210 C25 C 0.686961890 0.334624300 0.892690390 C26 C 0.841006840 0.195241670 0.903513540 C27 C 0.108743170 0.439395220 1.016248900 C28 C 0.239674140 0.419609520 0.704370090 C29 C 0.867254800 0.292752730 0.904187900 N1 N 0.139393830 0.281474800 0.987000330 N2 N 0.243655800 0.265718030 0.738726170 N3 N 0.743246890 0.164732450 0.897793250 H1 H 0.360615600 0.164383580 0.874278890 H2 H 0.125052010 0.207811280 0.986498540 H3 H 0.290993960 0.170998830 0.804198040 H4 H 0.229040190 0.192096100 0.738867740 H5 H 0.363340220 0.534944390 0.803641990 H6 H 0.237171590 0.179132980 0.932311980 H7 H 0.431573850 0.513554020 0.875277470 H8 H 0.548790690 0.118889870 0.886277150 H9 H 0.308311250 0.543259650 0.934680730 H10 H 0.626996230 0.481648570 0.887588830 H11 H 0.727351270 0.091369250 0.897523750 H12 H 0.945278150 0.314527680 0.908781860 H13 H 0.221558180 0.460817000 0.678355230 H14 H 0.070594230 0.483628820 1.038000000 H15 H 0.189320050 0.278729080 0.682547610 H16 H 0.041962630 0.300997000 1.033574630 H17 H 0.895721160 0.135940690 0.907454240 O1 O 0.193945640 0.579962580 0.990663820 O2 O 0.812862500 0.460307740 0.899232720 O3 O 0.300803650 0.563814240 0.736184470 #END data_TH1_01278 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 72.3249 _cell_length_b 12.9 _cell_length_c 17.2914 _cell_angle_alpha 90.0 _cell_angle_beta 163.2336 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.218852200 1.043266170 0.597672650 C2 C 0.261027070 0.841712610 0.471127250 C3 C 0.110205960 0.805059680 0.278633810 C4 C 0.297359980 0.985779640 0.804283510 C5 C 0.305679920 0.936178060 0.765636880 C6 C 0.143849970 0.735567580 0.560522540 C7 C 0.130696670 0.917890810 0.251997510 C8 C 0.070574630 0.722727900 0.156470610 C9 C 0.252842310 0.894187990 0.514279200 C10 C 0.163598050 0.847392520 0.530909160 C11 C 0.375660640 0.880352460 0.943533490 C12 C 0.191425360 0.902344880 0.301396600 C13 C 0.168151000 1.124684020 0.375295740 C14 C 0.200834420 0.925447300 0.644826080 C15 C 0.120406740 0.966287070 0.131116050 C16 C 0.183214770 0.950725330 0.338750050 C17 C 0.120176080 1.293784520 0.178539430 C18 C 0.236679500 0.992569780 0.592182710 C19 C 0.171333070 1.228732650 0.405420360 C20 C 0.184192040 0.959750130 0.505482490 C21 C 0.012386210 1.321019400 -0.315781610 C22 C 0.094407110 0.841716350 0.141118840 C23 C 0.064763900 1.146523150 -0.099472000 C24 C 0.114647290 1.082914810 0.121738920 C25 C 0.066619800 1.253177370 -0.075090080 C26 C 0.073007470 1.463807290 -0.014333860 C27 C 0.091960190 0.691625560 0.318931420 C28 C 0.326920950 0.838372890 0.707149970 C29 C 0.020161580 1.429737160 -0.263708760 N1 N 0.179029370 0.811160030 0.665766360 N2 N 0.366064730 0.928011380 0.974777190 N3 N 0.121866000 1.398772120 0.201916270 H1 H 0.260120660 1.075531160 0.793254890 H2 H 0.217252290 0.841561400 0.846248600 H3 H 0.338453760 1.017925700 0.999067610 H4 H 0.403803760 0.958106430 1.154462290 H5 H 0.151741030 0.869222180 0.110422570 H6 H 0.241945190 0.957608230 0.839635830 H7 H 0.079201610 0.934063310 -0.064164080 H8 H 0.212444590 1.260845020 0.600260270 H9 H 0.053024450 0.807549180 -0.052670920 H10 H 0.022867140 1.117663920 -0.297447310 H11 H 0.160233710 1.427661300 0.383587560 H12 H -0.017690910 1.483127690 -0.430791790 H13 H 0.336060170 0.801172430 0.688792240 H14 H 0.065109690 0.631969190 0.241096460 H15 H 0.424911760 0.878634160 1.121003570 H16 H 0.160455850 0.713474530 0.684045110 H17 H 0.079630930 1.544270340 0.028221070 O1 O 0.023854550 0.684819060 -0.063223100 O2 O -0.034735860 1.287089850 -0.538646250 O3 O 0.215566550 0.804581300 0.253520230 #END data_TH1_01279 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 33.3931 _cell_length_b 12.4109 _cell_length_c 31.4926 _cell_angle_alpha 90.0 _cell_angle_beta 155.1307 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.313278570 0.487753750 0.679217890 C2 C 0.166957640 0.366240480 0.373038770 C3 C 0.131618150 0.294412920 0.584429770 C4 C 0.345160320 0.419645170 0.633464330 C5 C 0.306876530 0.390773110 0.556838980 C6 C 0.206581550 0.161960390 0.719733360 C7 C 0.157003280 0.422046670 0.552068120 C8 C 0.064774610 0.229995580 0.546518450 C9 C 0.208148220 0.396470690 0.454501110 C10 C 0.230643180 0.289108080 0.686262530 C11 C 0.330949330 0.327748370 0.508587350 C12 C 0.147945430 0.431437020 0.429540900 C13 C 0.273723730 0.601435380 0.647066950 C14 C 0.293367820 0.350561150 0.721392050 C15 C 0.130540690 0.498988340 0.490632760 C16 C 0.185183760 0.459644160 0.504226200 C17 C 0.277802210 0.791037200 0.666093390 C18 C 0.284462240 0.453562320 0.606705410 C19 C 0.325408080 0.691579520 0.707687860 C20 C 0.256297210 0.415982210 0.654519210 C21 C 0.127986800 0.902721330 0.519481940 C22 C 0.095890550 0.362013440 0.517916450 C23 C 0.128095670 0.704741530 0.504141500 C24 C 0.174438870 0.607601650 0.544610060 C25 C 0.178961350 0.798282290 0.564180090 C26 C 0.283516450 0.980801200 0.686837590 C27 C 0.110711310 0.163354320 0.622843080 C28 C 0.236768340 0.331389610 0.408828310 C29 C 0.188691150 0.993295140 0.589498170 N1 N 0.265592980 0.222506870 0.751539720 N2 N 0.365943110 0.356308750 0.581172910 N3 N 0.327670820 0.883224430 0.724997090 H1 H 0.389881130 0.483039390 0.758272090 H2 H 0.336472780 0.218836730 0.824372670 H3 H 0.421457640 0.414957900 0.712217650 H4 H 0.436562680 0.352287940 0.654447070 H5 H 0.072283200 0.434921620 0.350078770 H6 H 0.369674930 0.345890790 0.800129470 H7 H 0.054053260 0.503687080 0.411698280 H8 H 0.401708250 0.686854550 0.786430680 H9 H 0.019319570 0.364301720 0.439999200 H10 H 0.052086400 0.712998210 0.425982510 H11 H 0.398389860 0.877853920 0.797900330 H12 H 0.155841350 1.071567030 0.561555830 H13 H 0.211283580 0.308263940 0.353210730 H14 H 0.065921430 0.114514620 0.600004520 H15 H 0.383863500 0.302094200 0.536600260 H16 H 0.241983440 0.112975630 0.777479170 H17 H 0.329750180 1.047131660 0.739955400 O1 O -0.021783350 0.233490740 0.458006590 O2 O 0.041842760 0.910690560 0.430802980 O3 O 0.081074110 0.370626100 0.283380840 #END data_TH1_01280 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,-z _cell_length_a 45.1654 _cell_length_b 12.0773 _cell_length_c 12.2272 _cell_angle_alpha 90.0 _cell_angle_beta 156.4003 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.151485950 0.581736510 0.907111680 C2 C 0.103216940 0.165281210 0.968812040 C3 C -0.066567330 0.634681520 0.035770170 C4 C 0.161996210 0.464719200 1.119505660 C5 C 0.149362030 0.362194400 1.128640570 C6 C -0.140703730 0.835021110 -0.186963270 C7 C 0.041710860 0.521936110 0.433605790 C8 C -0.141609030 0.647151860 -0.266443610 C9 C 0.116805260 0.273779720 0.960941350 C10 C -0.033300580 0.721694690 0.207056730 C11 C 0.157256490 0.248533150 1.316435210 C12 C 0.096956050 0.289034910 0.783495370 C13 C 0.196647620 0.546881030 0.960160130 C14 C 0.037889660 0.708959930 0.493375040 C15 C 0.091219180 0.419630360 0.595023860 C16 C 0.109242570 0.389042280 0.774297580 C17 C 0.297314560 0.550941830 1.172867820 C18 C 0.141985350 0.477156040 0.943803480 C19 C 0.262514870 0.592946270 1.149563430 C20 C 0.074489760 0.609973750 0.603300140 C21 C 0.301514940 0.418280050 1.028056630 C22 C -0.027774510 0.534516080 0.154199130 C23 C 0.197981420 0.417911810 0.813704990 C24 C 0.163936170 0.458805960 0.790664530 C25 C 0.265328660 0.463261340 1.005332140 C26 C 0.398654110 0.556472380 1.388625270 C27 C -0.175805280 0.754702050 -0.363066620 C28 C 0.126199880 0.160247090 1.160748540 C29 C 0.370867210 0.472368710 1.233900380 N1 N -0.071613100 0.820169670 0.089916850 N2 N 0.168821270 0.346944560 1.303012910 N3 N 0.363590640 0.595412490 1.361244770 H1 H 0.176746380 0.649692170 1.037928750 H2 H -0.047703850 0.882320680 0.212864990 H3 H 0.187153990 0.532430710 1.249768360 H4 H 0.192105230 0.410322200 1.422812090 H5 H 0.071998480 0.219369160 0.657035040 H6 H 0.063072740 0.776626100 0.623758980 H7 H 0.065991480 0.351779950 0.464389170 H8 H 0.287658910 0.660639440 1.279823190 H9 H -0.054901770 0.469137530 0.016767200 H10 H 0.174787190 0.350497980 0.687768130 H11 H 0.386378110 0.658146970 1.480909920 H12 H 0.399921520 0.443420050 1.260409410 H13 H 0.117772830 0.083487510 1.176046770 H14 H -0.230473720 0.768984810 -0.581119170 H15 H 0.174686250 0.246350910 1.460160540 H16 H -0.165222620 0.915423000 -0.254917600 H17 H 0.450087120 0.597659260 1.542528960 O1 O -0.171562400 0.572254970 -0.419244620 O2 O 0.274497130 0.341893640 0.883792680 O3 O 0.074875060 0.087203110 0.824155680 #END data_TH1_01281 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 12.6444 _cell_length_b 20.1678 _cell_length_c 25.7919 _cell_angle_alpha 90.0 _cell_angle_beta 61.4156 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.431501960 1.244354940 0.105616770 C2 C 0.063594420 1.174953490 0.342014880 C3 C 0.657276120 1.368887830 0.147765230 C4 C 0.305083500 1.154000240 0.181419550 C5 C 0.215228160 1.139107610 0.239329670 C6 C 0.905200680 1.348648390 0.095854410 C7 C 0.464007710 1.336713300 0.158245490 C8 C 0.729578080 1.413734850 0.164354620 C9 C 0.158475480 1.190055070 0.280820540 C10 C 0.712093410 1.317245380 0.106792230 C11 C 0.094641520 1.058016370 0.312097740 C12 C 0.192645020 1.256238670 0.263734600 C13 C 0.366713930 1.294011860 0.085848190 C14 C 0.642654040 1.275021870 0.091379510 C15 C 0.327995810 1.339433870 0.181472250 C16 C 0.280329230 1.270866630 0.207234520 C17 C 0.296746730 1.341527230 0.022378200 C18 C 0.336605700 1.219234660 0.165995910 C19 C 0.360459460 1.291518980 0.034028060 C20 C 0.520180910 1.285043100 0.117036310 C21 C 0.172876500 1.446268460 0.051223060 C22 C 0.531925350 1.377877320 0.173233590 C23 C 0.248303380 1.394450070 0.115598670 C24 C 0.310453460 1.345686290 0.127041580 C25 C 0.240314470 1.393259110 0.063028220 C26 C 0.227627160 1.388267230 -0.041864690 C27 C 0.858148950 1.399196580 0.134911330 C28 C 0.036580890 1.104615460 0.354093720 C29 C 0.171379250 1.439347390 -0.004670670 N1 N 0.835469350 1.308519220 0.081803520 N2 N 0.181433760 1.074022010 0.256275780 N3 N 0.288742110 1.340488610 -0.029322120 H1 H 0.474895040 1.204497880 0.073819400 H2 H 0.874504520 1.271536890 0.052495750 H3 H 0.348331620 1.114314530 0.149733800 H4 H 0.222165760 1.037646600 0.226517040 H5 H 0.147259940 1.294311230 0.296705150 H6 H 0.685837840 1.235314600 0.059709150 H7 H 0.284674870 1.379230010 0.213223140 H8 H 0.403699200 1.251813890 0.002363000 H9 H 0.492459250 1.418078120 0.204618350 H10 H 0.203892300 1.434936910 0.145981920 H11 H 0.329190700 1.303426820 -0.058346220 H12 H 0.123759980 1.476381190 -0.015853360 H13 H -0.031684610 1.090372680 0.397868850 H14 H 0.915700280 1.430074450 0.145111250 H15 H 0.075783500 1.005536460 0.320246330 H16 H 1.000473030 1.337096370 0.073548860 H17 H 0.227494280 1.382301710 -0.083570520 O1 O 0.683457640 1.459030010 0.199999230 O2 O 0.123094970 1.491798200 0.086100240 O3 O 0.013080820 1.218670050 0.378835290 #END data_TH1_01282 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 14.9322 _cell_length_b 10.6741 _cell_length_c 29.6305 _cell_angle_alpha 90.0 _cell_angle_beta 37.1189 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.292025040 0.763518480 0.713977160 C2 C 0.084858570 0.582182910 0.623811110 C3 C 0.725154240 0.898975380 0.501667410 C4 C 0.088000230 0.759145690 0.734418120 C5 C 0.041517520 0.713068210 0.710799020 C6 C 0.819896700 1.139285500 0.486529750 C7 C 0.534964730 0.739614090 0.580048280 C8 C 0.875897650 0.939449570 0.426797210 C9 C 0.132699190 0.631384170 0.649227320 C10 C 0.631672910 0.979623000 0.563810590 C11 C -0.142881670 0.704483010 0.726304870 C12 C 0.271254190 0.596183350 0.611418030 C13 C 0.326751720 0.642509000 0.725444070 C14 C 0.488946650 0.940251170 0.634550930 C15 C 0.462644350 0.612664310 0.600002900 C16 C 0.316806240 0.641066180 0.634389420 C17 C 0.319234370 0.495117870 0.789651130 C18 C 0.224164520 0.723030790 0.696310100 C19 C 0.276669850 0.611069950 0.787990470 C20 C 0.442199510 0.821525370 0.641998210 C21 C 0.457112350 0.290069740 0.729493730 C22 C 0.674235350 0.778199800 0.511047820 C23 C 0.460874950 0.447364220 0.665261290 C24 C 0.419451170 0.560497690 0.663539980 C25 C 0.411495390 0.412593700 0.728383520 C26 C 0.310206470 0.348878830 0.854961010 C27 C 0.915227080 1.066432240 0.424554110 C28 C -0.060629410 0.625727060 0.667584680 C29 C 0.398613050 0.265306570 0.797982640 N1 N 0.682086690 1.098426020 0.554406370 N2 N -0.094760740 0.747568280 0.747886300 N3 N 0.270824210 0.460652840 0.851690600 H1 H 0.220504760 0.826760490 0.761752560 H2 H 0.615013690 1.155975640 0.598948160 H3 H 0.016796990 0.822144380 0.782001820 H4 H -0.159819800 0.806030370 0.791925250 H5 H 0.338845480 0.533191040 0.564234390 H6 H 0.417668520 1.003213020 0.682154650 H7 H 0.534061080 0.549525910 0.552296040 H8 H 0.205439550 0.674088880 0.835566910 H9 H 0.748863370 0.718373570 0.462116810 H10 H 0.531780030 0.381774240 0.619017190 H11 H 0.204817730 0.519846420 0.895465770 H12 H 0.427812030 0.177646230 0.802258330 H13 H -0.101778350 0.593281470 0.651884250 H14 H 1.023530950 1.101465310 0.371640400 H15 H -0.251198060 0.737818780 0.759483350 H16 H 0.847149850 1.233835050 0.485949910 H17 H 0.265701550 0.332123770 0.906262430 O1 O 0.959040180 0.870529480 0.371930120 O2 O 0.537522140 0.216847830 0.676629770 O3 O 0.162779310 0.510911330 0.570241610 #END data_TH1_01283 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 3/4-y,1/4+x,1/4+z 3 -x,1/2-y,+z 4 1/4+y,1/4-x,1/4+z 5 1/2+x,1/2+y,1/2+z 6 1/4-y,3/4+x,3/4+z 7 1/2-x,-y,1/2+z 8 3/4+y,3/4-x,3/4+z 9 -x,-y,-z 10 1/4+y,3/4-x,3/4-z 11 +x,1/2+y,-z 12 3/4-y,3/4+x,3/4-z 13 1/2-x,1/2-y,1/2-z 14 3/4+y,1/4-x,1/4-z 15 1/2+x,+y,1/2-z 16 1/4-y,1/4+x,1/4-z _cell_length_a 16.8731 _cell_length_b 16.8731 _cell_length_c 35.3213 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C -0.109456280 0.249600560 0.356647970 C2 C -0.177759060 0.156588500 0.511309120 C3 C -0.167184000 0.498316630 0.362890260 C4 C -0.064726750 0.180096150 0.418433700 C5 C -0.083518970 0.158545720 0.455943420 C6 C -0.062205940 0.614053360 0.337267170 C7 C -0.197591850 0.360028550 0.372948460 C8 C -0.190996060 0.582932570 0.365907640 C9 C -0.157276390 0.178996560 0.471786030 C10 C -0.093387150 0.476627540 0.347471360 C11 C -0.046081810 0.095161340 0.514245530 C12 C -0.212190020 0.221353670 0.449656430 C13 C -0.179189600 0.214643420 0.334693420 C14 C -0.071426350 0.396203290 0.344742370 C15 C -0.246191870 0.288124780 0.385265960 C16 C -0.193949730 0.242439550 0.413042540 C17 C -0.244630670 0.139924240 0.286001740 C18 C -0.119670470 0.221528420 0.397474160 C19 C -0.174183780 0.167441190 0.302979450 C20 C -0.123309500 0.339052230 0.357404000 C21 C -0.393700940 0.131641950 0.283527110 C22 C -0.218927250 0.438553460 0.375588080 C23 C -0.322197050 0.208635680 0.333619450 C24 C -0.253503060 0.235550120 0.350226310 C25 C -0.319010980 0.160305870 0.301185780 C26 C -0.308942200 0.064769000 0.236981160 C27 C -0.132220760 0.638904350 0.351786910 C28 C -0.115876010 0.112965600 0.531170590 C29 C -0.382300470 0.082167170 0.250144710 N1 N -0.042589840 0.535573020 0.335000190 N2 N -0.029590550 0.116877360 0.477792640 N3 N -0.241680080 0.092360490 0.254079260 H1 H -0.052135780 0.233454440 0.344652120 H2 H 0.010183720 0.519919050 0.323976820 H3 H -0.007637130 0.164027390 0.406474370 H4 H 0.023150600 0.102310250 0.466400090 H5 H -0.268436460 0.236207530 0.462677780 H6 H -0.014336830 0.380092680 0.332795710 H7 H -0.303423070 0.304251860 0.397244880 H8 H -0.117078910 0.151373750 0.291036330 H9 H -0.275296920 0.457193990 0.387311860 H10 H -0.380364570 0.223268820 0.344614090 H11 H -0.188394760 0.077850990 0.243262260 H12 H -0.434389830 0.059436430 0.235984250 H13 H -0.127151590 0.094954720 0.560059520 H14 H -0.146006570 0.701433520 0.353197580 H15 H 0.000582320 0.062795450 0.528544590 H16 H -0.017817320 0.654747690 0.326642090 H17 H -0.299302480 0.028118620 0.212228480 O1 O -0.255066090 0.603045200 0.379273000 O2 O -0.459123000 0.148778130 0.296332470 O3 O -0.241738580 0.173890120 0.525636650 #END data_TH1_01284 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 20.9842 _cell_length_b 8.0386 _cell_length_c 33.7582 _cell_angle_alpha 90.0 _cell_angle_beta 114.1571 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.182152880 1.072693540 0.603730560 C2 C 0.095395900 0.467494180 0.502137280 C3 C 0.405004590 1.040060840 0.643292180 C4 C 0.102732610 0.926966090 0.532022650 C5 C 0.083081940 0.777220340 0.508346400 C6 C 0.481307530 1.305939720 0.632090590 C7 C 0.294085920 0.924941550 0.635330840 C8 C 0.481689750 1.020092180 0.657695710 C9 C 0.115683590 0.626188990 0.526790360 C10 C 0.371280550 1.189484310 0.624394930 C11 C 0.011153990 0.633363920 0.442748210 C12 C 0.168297950 0.626512130 0.569281180 C13 C 0.173101040 1.028709260 0.645151420 C14 C 0.298534820 1.207051790 0.610860750 C15 C 0.243228250 0.795205570 0.638561350 C16 C 0.187546620 0.772545140 0.592436880 C17 C 0.133754810 1.062399800 0.702208170 C18 C 0.154385970 0.923359010 0.573534340 C19 C 0.137155570 1.120706530 0.663727920 C20 C 0.260865660 1.075667250 0.616402780 C21 C 0.163325150 0.849746450 0.761979900 C22 C 0.365091760 0.908022210 0.648522830 C23 C 0.202894780 0.821234340 0.701650330 C24 C 0.206271970 0.877954020 0.664094620 C25 C 0.166554980 0.912476610 0.721403100 C26 C 0.093819510 1.098635280 0.759038820 C27 C 0.516926440 1.165732830 0.650477590 C28 C 0.040387350 0.484019820 0.458561770 C29 C 0.124179110 0.955607980 0.779143080 N1 N 0.410696500 1.319204680 0.619288190 N2 N 0.031332750 0.776521570 0.466520970 N3 N 0.098036360 1.151934430 0.721722770 H1 H 0.156552470 1.189016290 0.589128800 H2 H 0.386458050 1.426009950 0.605759500 H3 H 0.077247590 1.042860390 0.517489950 H4 H 0.008078510 0.884732920 0.453387160 H5 H 0.192382740 0.508215870 0.582550350 H6 H 0.273012470 1.322894740 0.596314560 H7 H 0.268793660 0.679060370 0.653139550 H8 H 0.111665360 1.236573310 0.649176720 H9 H 0.392609880 0.794644780 0.663180630 H10 H 0.227584950 0.706339950 0.717231450 H11 H 0.074606270 1.259176220 0.707932520 H12 H 0.119910950 0.916787870 0.808637420 H13 H 0.023284770 0.372960920 0.438947080 H14 H 0.572802140 1.159083390 0.660261320 H15 H -0.029771220 0.648074870 0.410462710 H16 H 0.506582300 1.415359000 0.626470920 H17 H 0.064534580 1.178874950 0.771302020 O1 O 0.512054120 0.890795750 0.674230790 O2 O 0.191596120 0.719356010 0.779221690 O3 O 0.123211970 0.334548280 0.517642730 #END data_TH1_01285 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,1/2+z 3 1/2-x,+y,1/2+z 4 1/2+x,-y,+z _cell_length_a 22.822 _cell_length_b 10.8214 _cell_length_c 10.3283 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.589986710 0.645733050 0.768042870 C2 C 0.629317520 0.710892760 1.318575120 C3 C 0.405413350 0.729747440 0.748984930 C4 C 0.650040130 0.744846630 0.953751910 C5 C 0.658202890 0.758394340 1.088327670 C6 C 0.361346490 0.899754400 0.571130300 C7 C 0.488210050 0.620975780 0.839709320 C8 C 0.341295980 0.754174670 0.747820710 C9 C 0.621131620 0.697314050 1.176449770 C10 C 0.443321460 0.790705220 0.662524310 C11 C 0.711894040 0.847113850 1.265815770 C12 C 0.575679820 0.622341710 1.128419660 C13 C 0.591559410 0.505390300 0.752447820 C14 C 0.504049590 0.766812500 0.664471750 C15 C 0.520859540 0.531851180 0.928886770 C16 C 0.567645940 0.609015210 0.997105790 C17 C 0.621303540 0.310495080 0.662773710 C18 C 0.605187240 0.670859570 0.909656250 C19 C 0.624973740 0.440550260 0.664643070 C20 C 0.525795730 0.682817180 0.752351670 C21 C 0.579852240 0.110563150 0.748175350 C22 C 0.428949990 0.644407810 0.837665360 C23 C 0.550487120 0.316513100 0.837849800 C24 C 0.554010590 0.443451390 0.839808980 C25 C 0.584087730 0.247682690 0.749244860 C26 C 0.651698280 0.116344710 0.571517790 C27 C 0.322524440 0.844346940 0.651556140 C28 C 0.677833050 0.790996180 1.355680540 C29 C 0.616817140 0.050319400 0.651960290 N1 N 0.420031350 0.874642850 0.575366640 N2 N 0.702885850 0.832136280 1.135880240 N3 N 0.654313260 0.242513990 0.575676610 H1 H 0.618962930 0.693476550 0.700618070 H2 H 0.447236230 0.918152460 0.513588830 H3 H 0.678891520 0.792389340 0.886558310 H4 H 0.729356880 0.875759980 1.072651240 H5 H 0.547897630 0.576586030 1.198766150 H6 H 0.532928820 0.814347000 0.597330060 H7 H 0.491924350 0.484188080 0.996210140 H8 H 0.653828910 0.488135260 0.597490290 H9 H 0.398607950 0.599020960 0.902926800 H10 H 0.522264070 0.265417070 0.903120590 H11 H 0.680912450 0.287649390 0.513891360 H12 H 0.615711500 -0.049452060 0.646281170 H13 H 0.686073320 0.804689100 1.457800660 H14 H 0.276352010 0.866189340 0.645828490 H15 H 0.748130340 0.906920000 1.291529120 H16 H 0.348223930 0.966958200 0.499017690 H17 H 0.679458320 0.073220350 0.499443610 O1 O 0.307527090 0.701994920 0.822439810 O2 O 0.547652120 0.054096580 0.822754110 O3 O 0.597448640 0.658436540 1.396966250 #END data_TH1_01286 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,1/2+y,1/2-z 4 1/2-x,-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,1/2-y,1/2+z 8 1/2+x,+y,1/2-z _cell_length_a 16.3723 _cell_length_b 15.844 _cell_length_c 23.3616 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.102304370 0.240448450 0.299019220 C2 C 0.122729500 0.573445580 0.401088490 C3 C -0.001689940 0.305483080 0.135189350 C4 C 0.188091230 0.354439320 0.350971920 C5 C 0.190643070 0.435790490 0.375375810 C6 C 0.067401560 0.248723200 0.033155130 C7 C 0.000435190 0.310589170 0.238511460 C8 C -0.040792130 0.330342810 0.080267520 C9 C 0.120774170 0.487548730 0.375475520 C10 C 0.068655490 0.254433780 0.136021490 C11 C 0.266439270 0.544624970 0.423617990 C12 C 0.048125950 0.457001850 0.350836010 C13 C 0.030557520 0.200535640 0.330878600 C14 C 0.105219260 0.231234970 0.188352950 C15 C -0.027681720 0.334871200 0.298649300 C16 C 0.045523140 0.377621450 0.326996270 C17 C -0.040975870 0.095407400 0.385371240 C18 C 0.116122630 0.326282600 0.327181940 C19 C 0.030734140 0.123190990 0.357765620 C20 C 0.071061490 0.259290960 0.238746300 C21 C -0.187719660 0.117212870 0.414476130 C22 C -0.035170740 0.333165690 0.187394690 C23 C -0.110023130 0.224585980 0.357663020 C24 C -0.040090780 0.251803410 0.330695470 C25 C -0.111741510 0.145846750 0.385507360 C26 C -0.111453330 -0.010720420 0.439933770 C27 C -0.000242410 0.297615540 0.029356340 C28 C 0.201500780 0.597539530 0.425121850 C29 C -0.181517750 0.034660690 0.441654320 N1 N 0.101466780 0.227290060 0.084577230 N2 N 0.262054400 0.466030410 0.399642760 N3 N -0.042851070 0.017945280 0.412803180 H1 H 0.156795170 0.200868530 0.299172000 H2 H 0.151802240 0.190766820 0.085273390 H3 H 0.242354840 0.314995250 0.351113480 H4 H 0.311975000 0.428890420 0.399521090 H5 H -0.004585570 0.498387780 0.351589770 H6 H 0.159496800 0.191811570 0.188525960 H7 H -0.082088100 0.374394220 0.298492760 H8 H 0.085019790 0.083779360 0.357906560 H9 H -0.089342970 0.372380160 0.185298860 H10 H -0.165496860 0.261912690 0.358534970 H11 H 0.007853580 -0.018042530 0.412651720 H12 H -0.234784200 0.010247890 0.463463850 H13 H 0.206908370 0.659352330 0.444397300 H14 H -0.025739780 0.313482850 -0.011974330 H15 H 0.325428760 0.561410980 0.441256310 H16 H 0.098358820 0.223835180 -0.004183960 H17 H -0.105689380 -0.072153270 0.459873030 O1 O -0.102131700 0.374826180 0.078644020 O2 O -0.250050670 0.160257350 0.415056470 O3 O 0.062472850 0.619538710 0.401580320 #END data_TH1_01287 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 15.8537 _cell_length_b 21.8262 _cell_length_c 11.2761 _cell_angle_alpha 90.0 _cell_angle_beta 57.6216 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.848937920 0.228941300 0.391199850 C2 C 1.186465580 0.230501680 0.459404710 C3 C 0.608801390 0.205575320 0.823017390 C4 C 1.010909060 0.281159120 0.343758700 C5 C 1.091922560 0.279942690 0.362621920 C6 C 0.442478030 0.282393050 0.947170380 C7 C 0.768200980 0.176994910 0.619333230 C8 C 0.528817570 0.194847250 0.972344810 C9 C 1.101353180 0.232272360 0.438833550 C10 C 0.601282890 0.253350480 0.745317530 C11 C 1.242904310 0.325802770 0.322898650 C12 C 1.028694120 0.185705020 0.496151270 C13 C 0.856876970 0.165942210 0.326955360 C14 C 0.677572690 0.263097930 0.603770390 C15 C 0.864644630 0.140322580 0.532514280 C16 C 0.949572680 0.186818780 0.477851710 C17 C 0.864221690 0.093141260 0.161989090 C18 C 0.940989490 0.234952060 0.401083470 C19 C 0.856218840 0.154249270 0.207447640 C20 C 0.759720860 0.225135100 0.542488380 C21 C 0.881252230 -0.019873830 0.190505200 C22 C 0.693665890 0.167548000 0.757473000 C23 C 0.873222030 0.058156510 0.359152810 C24 C 0.865413200 0.117769480 0.403681000 C25 C 0.872766730 0.044748320 0.237427610 C26 C 0.871415600 0.021028770 -0.004456220 C27 C 0.445072120 0.237323950 1.027727960 C28 C 1.256371210 0.281325140 0.394980330 C29 C 0.879836180 -0.027581620 0.063193960 N1 N 0.517680190 0.290699770 0.810105550 N2 N 1.163529370 0.325714160 0.306366670 N3 N 0.863784460 0.079806170 0.042245680 H1 H 0.842351500 0.266091510 0.331966890 H2 H 0.512455170 0.324855800 0.754310040 H3 H 1.004318530 0.318156050 0.284769210 H4 H 1.156629990 0.359780890 0.251880300 H5 H 1.038083280 0.149659830 0.554269720 H6 H 0.671044380 0.300096700 0.544728910 H7 H 0.871217200 0.103231350 0.591667210 H8 H 0.849650490 0.191263900 0.148476590 H9 H 0.697205030 0.131179550 0.820141030 H10 H 0.879894230 0.019883880 0.414880660 H11 H 0.857661940 0.114504030 -0.011569660 H12 H 0.885733730 -0.073547340 0.023614950 H13 H 1.319946810 0.282680800 0.406229380 H14 H 0.384396830 0.231932870 1.135864950 H15 H 1.294039520 0.363904960 0.274307950 H16 H 0.380904890 0.314377110 0.986471900 H17 H 0.870231930 0.016203230 -0.099159560 O1 O 0.534000640 0.153450780 1.041870500 O2 O 0.888735500 -0.062704150 0.254857440 O3 O 1.195989780 0.189344050 0.525551960 #END data_TH1_01288 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 +x,-y,1/2+z 3 1/2+x,1/2+y,+z 4 1/2+x,1/2-y,1/2+z _cell_length_a 19.0988 _cell_length_b 9.2977 _cell_length_c 21.017 _cell_angle_alpha 90.0 _cell_angle_beta 48.0336 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.289655190 0.315570670 0.722747690 C2 C -0.081369980 0.284825060 0.833694000 C3 C 0.401574070 -0.094016360 0.594915290 C4 C 0.160731940 0.432036330 0.730784430 C5 C 0.070155680 0.420588450 0.758808840 C6 C 0.576678000 -0.115317100 0.429313500 C7 C 0.281014140 0.053453440 0.716300070 C8 C 0.435773040 -0.238715590 0.554784250 C9 C 0.014255170 0.298096590 0.803816820 C10 C 0.455970640 0.029996490 0.550716470 C11 C -0.052740570 0.521879440 0.768754920 C12 C 0.050005170 0.186859170 0.820539130 C13 C 0.268912110 0.292059140 0.805911940 C14 C 0.422850550 0.166668380 0.589400530 C15 C 0.187744790 0.088030700 0.805806900 C16 C 0.138392970 0.197844120 0.793233290 C17 C 0.273477180 0.341037600 0.915281290 C18 C 0.193803810 0.321439850 0.748102710 C19 C 0.298860240 0.377994910 0.837092140 C20 C 0.336343480 0.177129690 0.671211140 C21 C 0.191163480 0.178186990 1.043409450 C22 C 0.313454940 -0.079852700 0.678443760 C23 C 0.188832570 0.132546720 0.927380810 C24 C 0.213543110 0.168446870 0.851076020 C25 C 0.218367260 0.218235140 0.960892350 C26 C 0.278975830 0.392102170 1.024053430 C27 C 0.527920610 -0.238737510 0.468252510 C28 C -0.110048120 0.407113380 0.812302180 C29 C 0.226173440 0.275569410 1.071058190 N1 N 0.542659540 0.015720360 0.468522280 N2 N 0.034794800 0.529868950 0.742428760 N3 N 0.302447710 0.425151690 0.948413400 H1 H 0.332377120 0.410951690 0.687926190 H2 H 0.581464890 0.104598470 0.437015580 H3 H 0.203310490 0.527022320 0.696095290 H4 H 0.074916570 0.617413250 0.710209820 H5 H 0.005238700 0.093990060 0.855319690 H6 H 0.465380430 0.261704920 0.554740020 H7 H 0.145090110 -0.007210960 0.840569760 H8 H 0.341419060 0.472988970 0.802388500 H9 H 0.273289470 -0.177375370 0.710752170 H10 H 0.146491880 0.038727420 0.964026210 H11 H 0.341876680 0.512971060 0.915669600 H12 H 0.208788060 0.252288590 1.130654790 H13 H -0.178936310 0.403982030 0.832258550 H14 H 0.556738940 -0.340776200 0.435529060 H15 H -0.072828230 0.613711040 0.752297920 H16 H 0.645219690 -0.113206470 0.365067660 H17 H 0.305606120 0.465658620 1.043558240 O1 O 0.389381380 -0.348117870 0.592258110 O2 O 0.143179960 0.071524890 1.084119500 O3 O -0.131175740 0.178876730 0.873003900 #END data_TH1_01289 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,+z 3 1/4-x,1/4+y,1/4+z 4 1/4+x,1/4-y,1/4+z 5 +x,1/2+y,1/2+z 6 -x,1/2-y,1/2+z 7 1/4-x,3/4+y,3/4+z 8 1/4+x,3/4-y,3/4+z 9 1/2+x,+y,1/2+z 10 1/2-x,-y,1/2+z 11 3/4-x,1/4+y,3/4+z 12 3/4+x,1/4-y,3/4+z 13 1/2+x,1/2+y,+z 14 1/2-x,1/2-y,+z 15 3/4-x,3/4+y,1/4+z 16 3/4+x,3/4-y,1/4+z _cell_length_a 52.6768 _cell_length_b 25.2676 _cell_length_c 11.3328 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.124859180 0.259344410 0.244408390 C2 C 0.123858720 0.247230520 -0.266599100 C3 C 0.187847020 0.155478750 0.318880880 C4 C 0.124467990 0.307215760 0.042340190 C5 C 0.124227150 0.302645840 -0.081654640 C6 C 0.227430160 0.186566810 0.466679310 C7 C 0.147956000 0.175576180 0.223820870 C8 C 0.208949110 0.117628820 0.340663540 C9 C 0.124114550 0.252542770 -0.135926040 C10 C 0.187712910 0.205958840 0.371384620 C11 C 0.123873650 0.344310260 -0.272442440 C12 C 0.124248300 0.206931570 -0.064675040 C13 C 0.101791070 0.226167440 0.279074430 C14 C 0.167602460 0.241529010 0.350123580 C15 C 0.124658020 0.166273640 0.146276150 C16 C 0.124484440 0.211315810 0.056357130 C17 C 0.062507470 0.205999110 0.376729790 C18 C 0.124593520 0.261869820 0.109738190 C19 C 0.082535850 0.241556420 0.353753380 C20 C 0.148052570 0.226150690 0.277104310 C21 C 0.041136670 0.117689070 0.347804900 C22 C 0.167599440 0.140910340 0.244676800 C23 C 0.082105040 0.140942090 0.248310900 C24 C 0.101668880 0.175593070 0.225788770 C25 C 0.062156690 0.155521580 0.324236360 C26 C 0.023173050 0.186630130 0.475418860 C27 C 0.228716610 0.137486600 0.419001850 C28 C 0.123754360 0.297373320 -0.330162630 C29 C 0.021689590 0.137553520 0.427847610 N1 N 0.207665230 0.220184610 0.444365050 N2 N 0.124101150 0.347461160 -0.152001840 N3 N 0.042851680 0.220235080 0.451419820 H1 H 0.124944680 0.298359350 0.285544640 H2 H 0.207530200 0.256323820 0.481841650 H3 H 0.124554030 0.346069890 0.083350800 H4 H 0.124183540 0.383270830 -0.112981280 H5 H 0.124159190 0.168951050 -0.109151230 H6 H 0.167679640 0.280394980 0.391079000 H7 H 0.124574710 0.127317810 0.105201450 H8 H 0.082627630 0.280419830 0.394720040 H9 H 0.168264060 0.101775140 0.205611110 H10 H 0.081280290 0.101808790 0.209301990 H11 H 0.043141390 0.256372660 0.488885340 H12 H 0.005875180 0.111885630 0.448568000 H13 H 0.123575590 0.296187810 -0.425558160 H14 H 0.244608630 0.111812120 0.438352830 H15 H 0.123795620 0.381959090 -0.318148350 H16 H 0.241931110 0.202001990 0.525057140 H17 H 0.008910450 0.202070450 0.535044740 O1 O 0.209415840 0.073446310 0.295687040 O2 O 0.040491130 0.073497400 0.302921370 O3 O 0.123765570 0.203904570 -0.315589020 #END data_TH1_01290 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 23.2685 _cell_length_b 10.1892 _cell_length_c 23.4045 _cell_angle_alpha 90.0 _cell_angle_beta 89.1063 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.272690280 0.839492400 0.224300130 C2 C 0.430473440 1.203405310 0.330018230 C3 C 0.385555960 0.669359960 0.096461260 C4 C 0.318949840 0.931292800 0.315959440 C5 C 0.357738450 1.021201430 0.340067690 C6 C 0.396173670 0.398276710 0.084228080 C7 C 0.342672720 0.854945330 0.145140070 C8 C 0.425268820 0.617541370 0.051467550 C9 C 0.389446950 1.108156440 0.305080930 C10 C 0.353864290 0.584107060 0.132258440 C11 C 0.402524960 1.111317120 0.423260800 C12 C 0.381934330 1.104219150 0.245561210 C13 C 0.234307240 0.930007560 0.189516540 C14 C 0.316324190 0.634328430 0.174778310 C15 C 0.330787590 0.999162360 0.158693700 C16 C 0.344097680 1.016530710 0.221956390 C17 C 0.146039570 1.021884310 0.155834880 C18 C 0.312516480 0.929749120 0.257574590 C19 C 0.175125210 0.931762640 0.190796980 C20 C 0.311094380 0.768254130 0.180802530 C21 C 0.146727040 1.204302090 0.083078150 C22 C 0.379290060 0.805752330 0.103661460 C23 C 0.237383990 1.104687570 0.119767880 C24 C 0.265844020 1.016790480 0.153859790 C25 C 0.176928830 1.108837290 0.120133660 C26 C 0.057128250 1.112444830 0.122683400 C27 C 0.427863200 0.474791450 0.048423390 C28 C 0.434303020 1.197515540 0.392062350 C29 C 0.084222950 1.198650000 0.087405610 N1 N 0.360121860 0.449928970 0.125072380 N2 N 0.365232360 1.025282320 0.398625470 N3 N 0.086547930 1.026184600 0.156100430 H1 H 0.248338170 0.772555420 0.251801980 H2 H 0.337403160 0.389109050 0.150733140 H3 H 0.294686180 0.864598690 0.343337710 H4 H 0.342502200 0.962969110 0.423577780 H5 H 0.406981240 1.172422840 0.219804030 H6 H 0.292059120 0.567691530 0.202182170 H7 H 0.355106460 1.065991140 0.131233280 H8 H 0.150881570 0.865069050 0.218192960 H9 H 0.404283340 0.868751660 0.075423390 H10 H 0.259906740 1.172897680 0.091813150 H11 H 0.064532550 0.963876260 0.181678200 H12 H 0.059733190 1.265670410 0.061489140 H13 H 0.463441590 1.264358890 0.412814970 H14 H 0.456005730 0.430958410 0.016543580 H15 H 0.404785430 1.105516750 0.469383080 H16 H 0.397533260 0.292079400 0.082608190 H17 H 0.010739250 1.106808800 0.126471250 O1 O 0.453284340 0.690260640 0.019843410 O2 O 0.172885420 1.280888740 0.051644000 O3 O 0.458527470 1.279987780 0.300234560 #END data_TH1_01291 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 -x,-y,-z 4 +x,-y,1/2+z _cell_length_a 16.9924 _cell_length_b 10.8672 _cell_length_c 52.0999 _cell_angle_alpha 90.0 _cell_angle_beta 17.5325 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.756107920 0.753898340 0.249695890 C2 C 0.972880600 0.944405890 0.080503920 C3 C 1.194869220 0.415320930 0.110106020 C4 C 0.910557610 0.933883010 0.172827060 C5 C 0.961048780 0.976865690 0.132075550 C6 C 1.548402680 0.351961480 0.038646000 C7 C 0.880117410 0.558920090 0.190795750 C8 C 1.339381580 0.297143640 0.062836870 C9 C 0.920336710 0.900091130 0.123350600 C10 C 1.234523670 0.493977590 0.118879550 C11 C 1.102419550 1.139752830 0.060119410 C12 C 0.828360670 0.779533230 0.155897190 C13 C 0.473166640 0.710546880 0.335417570 C14 C 1.096386730 0.605814770 0.163850750 C15 C 0.679287890 0.610152460 0.234380350 C16 C 0.778986270 0.737423850 0.195686410 C17 C 0.020411870 0.692827590 0.487712670 C18 C 0.820674560 0.815471340 0.204032550 C19 C 0.271500240 0.740917580 0.414441390 C20 C 0.921757640 0.637069120 0.199141380 C21 C -0.287869510 0.563683650 0.557173740 C22 C 1.015106640 0.449798690 0.146884320 C23 C 0.186084160 0.585595080 0.398729540 C24 C 0.431279750 0.632440190 0.327146250 C25 C -0.023936400 0.614950140 0.480363520 C26 C -0.432282050 0.676347690 0.640358480 C27 C 1.519437420 0.272225600 0.027877350 C28 C 1.067407400 1.070718690 0.049638610 C29 C -0.488097730 0.601021330 0.637744860 N1 N 1.411562080 0.459802850 0.082613890 N2 N 1.051633370 1.095452730 0.099965080 N3 N -0.186639980 0.721545210 0.568132340 H1 H 0.788322310 0.814154400 0.256112470 H2 H 1.439626320 0.516222960 0.088971310 H3 H 0.942626920 0.993870960 0.179229600 H4 H 1.080639740 1.150225420 0.106274470 H5 H 0.799044090 0.722730780 0.148155690 H6 H 1.128411800 0.665863510 0.170258230 H7 H 0.647142720 0.549984710 0.227967150 H8 H 0.303658120 0.800933050 0.420810320 H9 H 0.989012920 0.387236500 0.138998310 H10 H 0.145553130 0.525403930 0.395228360 H11 H -0.154462310 0.777284890 0.573241230 H12 H -0.684438390 0.566760880 0.696024770 H13 H 1.109355520 1.108408340 0.017826880 H14 H 1.630564960 0.187623080 -0.007250400 H15 H 1.172439030 1.233750290 0.037633110 H16 H 1.681187570 0.335027660 0.013147390 H17 H -0.578430900 0.705079290 0.699599830 O1 O 1.307591530 0.227331630 0.054467370 O2 O -0.330479040 0.495600200 0.552098080 O3 O 0.938692500 0.878867680 0.072243870 #END data_TH1_01292 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 1/2-x,1/2+y,-z 4 -x,-y,+z _cell_length_a 10.3859 _cell_length_b 27.7191 _cell_length_c 11.4058 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.509430070 0.788132080 0.301041670 C2 C 0.512141130 0.875920750 0.762572890 C3 C 0.107083720 0.803467490 0.214837280 C4 C 0.608006240 0.849868210 0.445930450 C5 C 0.605638410 0.870335970 0.559081530 C6 C 0.028358140 0.843700030 0.002636290 C7 C 0.279349640 0.779253530 0.344362160 C8 C -0.033227820 0.807629610 0.190934970 C9 C 0.515548750 0.854607820 0.642970230 C10 C 0.198757260 0.819395600 0.132611230 C11 C 0.692114320 0.926833210 0.698382320 C12 C 0.427598960 0.818094130 0.612405990 C13 C 0.522254850 0.734428120 0.328758930 C14 C 0.331568750 0.815265630 0.156191590 C15 C 0.341939760 0.758425990 0.454491490 C16 C 0.429765140 0.798077560 0.502011540 C17 C 0.609718680 0.654407550 0.315900170 C18 C 0.520739490 0.814198510 0.418592540 C19 C 0.610782840 0.703170430 0.280722640 C20 C 0.370407240 0.795386810 0.261033530 C21 C 0.517595040 0.586504140 0.436612150 C22 C 0.149763520 0.783311230 0.321195210 C23 C 0.430390090 0.670657090 0.446361790 C24 C 0.431281730 0.718261760 0.412127900 C25 C 0.519641570 0.637843660 0.398843500 C26 C 0.698785380 0.574537690 0.301633790 C27 C -0.064713220 0.829099360 0.077868880 C28 C 0.608057150 0.913363820 0.783066300 C29 C 0.614811180 0.556290640 0.380929970 N1 N 0.156464820 0.839217530 0.028022340 N2 N 0.692050240 0.906282950 0.589404150 N3 N 0.697426280 0.622031560 0.269279100 H1 H 0.579637560 0.800586420 0.236714640 H2 H 0.222227680 0.850590280 -0.030687160 H3 H 0.677919560 0.862264170 0.381828470 H4 H 0.756422950 0.917483460 0.529239670 H5 H 0.359461700 0.806788740 0.678949890 H6 H 0.401535490 0.827666350 0.092143220 H7 H 0.271831880 0.745993390 0.518718620 H8 H 0.680696330 0.715586860 0.216644220 H9 H 0.076781750 0.771391630 0.382652580 H10 H 0.362299770 0.656776880 0.510004460 H11 H 0.761791980 0.633961940 0.209942650 H12 H 0.618320060 0.518541980 0.404709000 H13 H 0.610529410 0.930314760 0.868445160 H14 H -0.165266910 0.833136310 0.055244080 H15 H 0.764043710 0.954570400 0.711984980 H16 H 0.006829640 0.859725120 -0.081730590 H17 H 0.771658870 0.552654090 0.259359190 O1 O -0.114653600 0.793963930 0.261515190 O2 O 0.439800420 0.571359430 0.508787230 O3 O 0.434311540 0.862709690 0.836927330 #END data_TH1_01293 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 17.78 _cell_length_b 25.0941 _cell_length_c 11.2418 _cell_angle_alpha 90.0 _cell_angle_beta 142.6677 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.353545160 0.069878680 0.703029100 C2 C 0.403726150 0.170744840 0.304484210 C3 C 0.198829430 -0.081234610 0.401481060 C4 C 0.490340590 0.120095900 0.722431330 C5 C 0.498898650 0.144247190 0.620244880 C6 C 0.300080410 -0.177320180 0.606591200 C7 C 0.202721090 0.015002300 0.405369060 C8 C 0.140703250 -0.131831360 0.287977370 C9 C 0.395811880 0.145386520 0.413841930 C10 C 0.302682700 -0.081495040 0.607931250 C11 C 0.620230320 0.190937890 0.626683030 C12 C 0.283766770 0.122045970 0.310432560 C13 C 0.242545550 0.098947030 0.617485530 C14 C 0.357041680 -0.033274750 0.714065310 C15 C 0.161651920 0.071448220 0.321495330 C16 C 0.275244800 0.098454800 0.409920270 C17 C 0.128267810 0.147917970 0.620967890 C18 C 0.379464800 0.097587160 0.617215540 C19 C 0.238541740 0.122592570 0.722921520 C20 C 0.306984280 0.014181100 0.612665830 C21 C -0.093046970 0.175655920 0.305455520 C22 C 0.149784730 -0.032100410 0.302024920 C23 C 0.030700410 0.124554310 0.310930070 C24 C 0.138247480 0.099815860 0.410189570 C25 C 0.023746040 0.149069370 0.414568990 C26 C 0.015535990 0.196934270 0.627864620 C27 C 0.200193290 -0.179863710 0.408142150 C28 C 0.524694920 0.193395530 0.428506660 C29 C -0.088201830 0.199468930 0.429704610 N1 N 0.350744780 -0.129910200 0.705400290 N2 N 0.609048310 0.167237830 0.721611690 N3 N 0.121146140 0.172072240 0.722565560 H1 H 0.433987870 0.069218640 0.862966340 H2 H 0.425057320 -0.130002720 0.853124900 H3 H 0.570446190 0.119428230 0.881740020 H4 H 0.682693560 0.166374040 0.869294160 H5 H 0.206129120 0.123578510 0.151633120 H6 H 0.437169720 -0.033912800 0.873375780 H7 H 0.081334100 0.072103610 0.161799720 H8 H 0.318682670 0.121924870 0.882230170 H9 H 0.069797620 -0.033255610 0.143078860 H10 H -0.051357260 0.126129700 0.152139080 H11 H 0.196046010 0.171199780 0.870245910 H12 H -0.170322240 0.219427100 0.359101770 H13 H 0.536463190 0.212421900 0.357721490 H14 H 0.162251340 -0.217997180 0.334239010 H15 H 0.710747890 0.207543390 0.721217600 H16 H 0.345508530 -0.212565830 0.698296420 H17 H 0.020883440 0.214387050 0.722565010 O1 O 0.050140640 -0.132440370 0.107941490 O2 O -0.185187150 0.177073970 0.125535280 O3 O 0.314905350 0.172130980 0.124557270 #END data_TH1_01294 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,1/2+y,1/2-z 4 1/2-x,-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,1/2-y,1/2+z 8 1/2+x,+y,1/2-z _cell_length_a 21.6715 _cell_length_b 13.2801 _cell_length_c 22.0404 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.692504260 0.178805920 0.552996050 C2 C 0.489937300 0.390098080 0.668570940 C3 C 0.606949480 -0.110583520 0.524232690 C4 C 0.621143520 0.335020220 0.558026830 C5 C 0.571717290 0.384036330 0.587327040 C6 C 0.609136160 -0.204180250 0.411049500 C7 C 0.634601300 0.030853630 0.587540300 C8 C 0.576527350 -0.210345400 0.517603020 C9 C 0.542104870 0.339123160 0.637306520 C10 C 0.636308300 -0.063924620 0.474691370 C11 C 0.503728540 0.526624060 0.594782700 C12 C 0.562501350 0.244400070 0.657724800 C13 C 0.736505560 0.159094800 0.605827150 C14 C 0.665019020 0.030679930 0.481499320 C15 C 0.638544790 0.094174390 0.645275750 C16 C 0.610732270 0.196447710 0.629182170 C17 C 0.832746730 0.158565130 0.659826240 C18 C 0.640072930 0.242383610 0.579042200 C19 C 0.798481810 0.181843960 0.607283300 C20 C 0.663926160 0.076883530 0.537423090 C21 C 0.839805190 0.087875630 0.765738470 C22 C 0.606605340 -0.061485160 0.580811800 C23 C 0.740734450 0.090451030 0.707227920 C24 C 0.707219590 0.113112080 0.655982790 C25 C 0.804144950 0.112775770 0.710084790 C26 C 0.929608370 0.158772160 0.713071800 C27 C 0.580130300 -0.253112820 0.456806420 C28 C 0.473288380 0.487618700 0.643034130 C29 C 0.904943990 0.114770770 0.762924820 N1 N 0.636569800 -0.112423990 0.419066900 N2 N 0.551534040 0.477247100 0.567326540 N3 N 0.895157500 0.180437470 0.662766360 H1 H 0.715121880 0.214281240 0.514311050 H2 H 0.657604580 -0.078901080 0.383680640 H3 H 0.643683900 0.370328290 0.519490970 H4 H 0.572787310 0.509241440 0.531554870 H5 H 0.538740170 0.211837210 0.696300910 H6 H 0.687553310 0.066044700 0.442978830 H7 H 0.615957930 0.058749460 0.683899210 H8 H 0.820997420 0.217173960 0.568740740 H9 H 0.583622490 -0.099389800 0.618049370 H10 H 0.720085860 0.055197940 0.746668030 H11 H 0.915528430 0.213200450 0.626751750 H12 H 0.933419290 0.098571640 0.802024770 H13 H 0.435639240 0.528533380 0.663767080 H14 H 0.558854800 -0.325642230 0.449024130 H15 H 0.492026280 0.598951040 0.575194410 H16 H 0.612283590 -0.234758760 0.365593690 H17 H 0.977891020 0.179291840 0.710146220 O1 O 0.550675480 -0.252243250 0.560243890 O2 O 0.815714770 0.047920960 0.810022010 O3 O 0.463509270 0.352164140 0.712205850 #END data_TH1_01295 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -y,+x,1/2+z 3 -x,-y,+z 4 +y,-x,1/2+z _cell_length_a 14.7326 _cell_length_b 14.7326 _cell_length_c 11.435 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.025093680 0.698319840 0.359525280 C2 C -0.133628780 0.602267910 0.806832870 C3 C 0.235203610 0.495066850 0.338014370 C4 C -0.117637970 0.660262530 0.482313490 C5 C -0.153674780 0.636951000 0.592524340 C6 C 0.255836640 0.386898510 0.139784040 C7 C 0.154947940 0.614513330 0.439217970 C8 C 0.309135410 0.426360000 0.336632150 C9 C -0.096403760 0.626827460 0.690174490 C10 C 0.176644480 0.505699030 0.241732130 C11 C -0.283064380 0.600967420 0.712071740 C12 C -0.002446810 0.640294050 0.676391390 C13 C 0.077707910 0.784902430 0.387960210 C14 C 0.106774280 0.571079950 0.243990220 C15 C 0.132410200 0.680009100 0.538634000 C16 C 0.032845540 0.663045060 0.568891340 C17 C 0.125491760 0.939827980 0.366281550 C18 C -0.025419630 0.673006840 0.471537560 C19 C 0.072019580 0.866033900 0.328612620 C20 C 0.096612560 0.624499370 0.341938910 C21 C 0.240558180 1.008217170 0.503578210 C22 C 0.223107330 0.550667870 0.436856650 C23 C 0.188166650 0.847102330 0.521912090 C24 C 0.136031470 0.775004570 0.485267440 C25 C 0.183845550 0.930875010 0.463052480 C26 C 0.172397700 1.095129700 0.342956730 C27 C 0.314426000 0.373218790 0.229342650 C28 C -0.231796630 0.590191700 0.809404920 C29 C 0.229847130 1.091051810 0.435278190 N1 N 0.188713130 0.450881400 0.144585140 N2 N -0.246107310 0.623634490 0.606349530 N3 N 0.121388820 1.022348470 0.308521870 H1 H -0.019892690 0.705991450 0.284442650 H2 H 0.146735080 0.458606360 0.075790490 H3 H -0.162423350 0.667908020 0.407502170 H4 H -0.286959160 0.630908500 0.536358310 H5 H 0.039812320 0.631983190 0.753250840 H6 H 0.061948090 0.578745370 0.169222770 H7 H 0.177329020 0.672341790 0.613601380 H8 H 0.027207350 0.873650940 0.253823160 H9 H 0.269309420 0.540804960 0.509531270 H10 H 0.233755750 0.842402240 0.596072600 H11 H 0.079588980 1.028602080 0.239300260 H12 H 0.269303340 1.149819030 0.460359420 H13 H -0.263057620 0.572231720 0.891795580 H14 H 0.366824920 0.322046140 0.222893290 H15 H -0.356073470 0.592292450 0.712287960 H16 H 0.258714500 0.348091830 0.059414360 H17 H 0.163537400 1.156059710 0.291187070 O1 O 0.360874670 0.416036170 0.419712910 O2 O 0.291873210 1.001758760 0.587736570 O3 O -0.084814760 0.593098020 0.893018630 #END data_TH1_01296 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,1/2+z 3 1/2-x,+y,1/2+z 4 1/2+x,-y,+z _cell_length_a 26.2101 _cell_length_b 10.6189 _cell_length_c 12.9869 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.069004320 0.907762040 0.323909200 C2 C 0.257971650 0.631921140 0.268204170 C3 C -0.029481230 0.694360220 0.122957610 C4 C 0.146440330 0.792237970 0.404059050 C5 C 0.192206710 0.725496750 0.387378590 C6 C -0.123666210 0.604138380 0.190016010 C7 C 0.048206330 0.808697270 0.158563110 C8 C -0.061464680 0.621494410 0.049511480 C9 C 0.209763850 0.702187850 0.286745670 C10 C -0.046109560 0.717695320 0.224226650 C11 C 0.265120980 0.616786080 0.456195130 C12 C 0.180981210 0.746448090 0.202737830 C13 C 0.078543960 1.028739580 0.263237090 C14 C -0.015469720 0.786921540 0.293217410 C15 C 0.100620450 0.865907370 0.137143630 C16 C 0.136303300 0.811599530 0.218871270 C17 C 0.082413530 1.251601790 0.232844910 C18 C 0.119101620 0.834377720 0.320323150 C19 C 0.071851630 1.149665340 0.299072790 C20 C 0.031054760 0.831472220 0.260049470 C21 C 0.110803130 1.337074190 0.061073280 C22 C 0.018249360 0.741117890 0.091332000 C23 C 0.106015200 1.105677590 0.097224120 C24 C 0.095723060 1.006072030 0.161752560 C25 C 0.099543560 1.230328330 0.131613270 C26 C 0.085995900 1.475151440 0.204072300 C27 C -0.109947420 0.578404870 0.091692410 C28 C 0.284120970 0.591218750 0.361488000 C29 C 0.102562580 1.461222510 0.105943840 N1 N -0.093098590 0.671557420 0.255129520 N2 N 0.220606720 0.681798750 0.469898760 N3 N 0.076075100 1.374373080 0.266470370 H1 H 0.055749890 0.925302090 0.402200580 H2 H -0.104921230 0.688367360 0.327624550 H3 H 0.133223400 0.809726190 0.482030430 H4 H 0.207970780 0.698577660 0.541837640 H5 H 0.195525130 0.726956710 0.126242860 H6 H -0.028656430 0.804415530 0.371208850 H7 H 0.113852950 0.848384680 0.058970690 H8 H 0.058645400 1.167103830 0.377059000 H9 H 0.029951800 0.721552270 0.012888920 H10 H 0.119249060 1.092459090 0.018885880 H11 H 0.063813800 1.389375880 0.338933750 H12 H 0.110075200 1.542838140 0.058485570 H13 H 0.319444800 0.539559180 0.353175980 H14 H -0.134975360 0.524807370 0.042057700 H15 H 0.284009180 0.587336840 0.526363150 H16 H -0.159523220 0.572924840 0.222700540 H17 H 0.079656960 1.566604210 0.238730010 O1 O -0.047635450 0.600127400 -0.039085030 O2 O 0.125756820 1.320476340 -0.027462280 O3 O 0.273909450 0.610612460 0.181052870 #END data_TH1_01297 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,1/2+y,1/2-z 4 1/2-x,-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,1/2-y,1/2+z 8 1/2+x,+y,1/2-z _cell_length_a 36.6952 _cell_length_b 10.6981 _cell_length_c 13.4522 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.127997850 0.814031260 0.867478340 C2 C 0.005825430 1.079140220 0.693276630 C3 C 0.215729920 0.967247190 0.692221860 C4 C 0.070253260 0.950105520 0.890814870 C5 C 0.040902150 1.013474590 0.845689340 C6 C 0.278009790 1.066047690 0.781120840 C7 C 0.156776350 0.869028830 0.708851830 C8 C 0.244903320 1.018479810 0.627211480 C9 C 0.036670070 1.012660510 0.741701040 C10 C 0.219266920 0.968241690 0.796401840 C11 C -0.012972580 1.139921050 0.861529410 C12 C 0.062176830 0.947627250 0.683158270 C13 C 0.123603610 0.682197610 0.825521720 C14 C 0.191432900 0.919391000 0.857329150 C15 C 0.120791120 0.811101290 0.675113220 C16 C 0.090841200 0.885731170 0.727071400 C17 C 0.118946150 0.458347990 0.829275770 C18 C 0.094774380 0.887279850 0.831583280 C19 C 0.123272880 0.572961890 0.879663780 C20 C 0.160672100 0.870591800 0.813373490 C21 C 0.110437100 0.335086980 0.671276470 C22 C 0.183971400 0.916743630 0.649503090 C23 C 0.115464490 0.568582450 0.671953240 C24 C 0.119686510 0.680532180 0.721006030 C25 C 0.115017700 0.455385860 0.725224190 C26 C 0.114354090 0.234207560 0.834752290 C27 C 0.276323760 1.067939680 0.680552500 C28 C -0.018611190 1.142822160 0.762053160 C29 C 0.110445270 0.224827340 0.734912340 N1 N 0.250551430 1.018008140 0.838227180 N2 N 0.015762800 1.077578640 0.903107420 N3 N 0.118499660 0.346800530 0.881501760 H1 H 0.131019730 0.815264550 0.948116720 H2 H 0.253025030 1.018622330 0.912787000 H3 H 0.073274010 0.951313530 0.971133810 H4 H 0.018845120 1.078042910 0.977498960 H5 H 0.058159250 0.948798900 0.603330760 H6 H 0.194431000 0.920599970 0.937654470 H7 H 0.117775300 0.809878680 0.594596270 H8 H 0.126286020 0.574222440 0.959984340 H9 H 0.182080330 0.917357010 0.569088120 H10 H 0.112378180 0.563134960 0.591929760 H11 H 0.121315550 0.349139790 0.955949580 H12 H 0.107220590 0.134361770 0.700116330 H13 H -0.041604820 1.192983340 0.731415180 H14 H 0.298499360 1.106607910 0.637433220 H15 H -0.030831890 1.186644640 0.913774620 H16 H 0.301123680 1.102352340 0.822043670 H17 H 0.114426790 0.153360620 0.883226100 O1 O 0.242327300 1.018495610 0.536234320 O2 O 0.106982580 0.330542910 0.580588320 O3 O 0.001671360 1.079567040 0.602735500 #END data_TH1_01298 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,1/2+z 3 1/2-x,1/2+y,1/2+z 4 1/2+x,1/2-y,+z _cell_length_a 10.3619 _cell_length_b 17.6306 _cell_length_c 14.8807 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.772885810 0.602165960 0.715412870 C2 C 1.321727970 0.537712290 0.715408830 C3 C 0.753802210 0.758634710 0.492938570 C4 C 0.958141580 0.503552770 0.715409100 C5 C 1.092300600 0.490177390 0.715400930 C6 C 0.576648700 0.739219920 0.353854960 C7 C 0.844202770 0.715358310 0.633490710 C8 C 0.752606780 0.814790390 0.418382830 C9 C 1.180043850 0.551119040 0.715410450 C10 C 0.667715700 0.696886810 0.493790180 C11 C 1.269346350 0.401977400 0.715340360 C12 C 1.132056230 0.625787470 0.715419220 C13 C 0.757207910 0.653603810 0.797300990 C14 C 0.669689220 0.643986000 0.564838740 C15 C 0.933034580 0.715796890 0.715420810 C16 C 1.001148840 0.638949470 0.715423460 C17 C 0.667664840 0.696893350 0.937028580 C18 C 0.914077130 0.577240010 0.715420350 C19 C 0.669656550 0.643990080 0.865982140 C20 C 0.757222700 0.653604750 0.633531220 C21 C 0.752558960 0.814786790 1.012453660 C22 C 0.842133920 0.766936000 0.564092690 C23 C 0.842113310 0.766932030 0.866750350 C24 C 0.844191400 0.715356650 0.797351150 C25 C 0.753760720 0.758636260 0.937893410 C26 C 0.576546420 0.739236970 1.076943410 C27 C 0.656724550 0.799798710 0.348958160 C28 C 1.358834110 0.457974050 0.715350440 C29 C 0.656632290 0.799810220 1.081852230 N1 N 0.580900670 0.688864850 0.423672680 N2 N 1.139810350 0.416757910 0.715370750 N3 N 0.580815450 0.688879940 1.007127420 H1 H 0.705752410 0.554532200 0.715405350 H2 H 0.519390220 0.644640970 0.424419690 H3 H 0.891238340 0.456122340 0.715398790 H4 H 1.076852860 0.373238550 0.715358790 H5 H 1.202104820 0.671453610 0.715416600 H6 H 0.602837720 0.596530310 0.564859450 H7 H 1.000066980 0.763358360 0.715420980 H8 H 0.602794030 0.596539830 0.865951180 H9 H 0.907112030 0.815070740 0.561459250 H10 H 0.907097170 0.815063800 0.869389360 H11 H 0.519298600 0.644659220 1.006370860 H12 H 0.650874660 0.838648700 1.137969010 H13 H 1.460643140 0.444447770 0.715321670 H14 H 0.650994400 0.838628000 0.292831200 H15 H 1.295066730 0.342428560 0.715309360 H16 H 0.504823030 0.727161940 0.302933280 H17 H 0.504690260 0.727189380 1.127847350 O1 O 0.826902470 0.868992610 0.416407630 O2 O 0.826811740 0.869009540 1.014416250 O3 O 1.399784900 0.590083290 0.715387860 #END data_TH1_01299 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,1/2+y,1/2-z 4 1/2-x,-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,1/2-y,1/2+z 8 1/2+x,+y,1/2-z _cell_length_a 19.9356 _cell_length_b 12.3841 _cell_length_c 20.3089 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.576349480 0.447828530 0.049308060 C2 C 0.835176410 0.537096180 -0.069146110 C3 C 0.590772400 0.647468650 0.222795600 C4 C 0.645583180 0.504656060 -0.052884710 C5 C 0.709411770 0.525658420 -0.079912060 C6 C 0.489639810 0.792860810 0.256316700 C7 C 0.633887000 0.511586850 0.148714140 C8 C 0.599079540 0.713713860 0.283317730 C9 C 0.767597600 0.515173500 -0.041183250 C10 C 0.533273740 0.657443370 0.183041740 C11 C 0.776999420 0.577934380 -0.172673230 C12 C 0.761252380 0.483382900 0.025048940 C13 C 0.585425680 0.333711420 0.076444770 C14 C 0.525918620 0.594203060 0.125762250 C15 C 0.683115780 0.427868680 0.121940590 C16 C 0.698996710 0.462855370 0.051511650 C17 C 0.559068750 0.146787830 0.094328980 C18 C 0.640965430 0.473681400 0.012078980 C19 C 0.543445020 0.247255710 0.065488850 C20 C 0.575893620 0.522389120 0.109225970 C21 C 0.633659730 0.029290880 0.164403910 C22 C 0.640978570 0.573373530 0.204603780 C23 C 0.658597310 0.224685890 0.144019290 C24 C 0.643425890 0.322805360 0.115913790 C25 C 0.616670880 0.134838490 0.133734100 C26 C 0.531713030 -0.040214890 0.111600330 C27 C 0.543625970 0.787220110 0.296659910 C28 C 0.834889770 0.569378810 -0.138157830 C29 C 0.586274070 -0.057149340 0.149975060 N1 N 0.483951120 0.730432010 0.201068990 N2 N 0.715811780 0.556981700 -0.145071320 N3 N 0.517898660 0.058228570 0.084299850 H1 H 0.531593370 0.456200550 0.018861490 H2 H 0.442850810 0.737435610 0.172552320 H3 H 0.600989760 0.512988700 -0.083193950 H4 H 0.674110970 0.564438700 -0.172691040 H5 H 0.806999280 0.476061180 0.053552850 H6 H 0.481346890 0.602515050 0.095420120 H7 H 0.727804000 0.419517920 0.152342320 H8 H 0.498866060 0.255624000 0.035162780 H9 H 0.684622920 0.567607500 0.236244810 H10 H 0.702550940 0.212847290 0.174601810 H11 H 0.476708320 0.066962540 0.056087480 H12 H 0.595830030 -0.135991050 0.170874160 H13 H 0.882529560 0.586515420 -0.161396220 H14 H 0.546655230 0.837698950 0.340016360 H15 H 0.775792180 0.601786080 -0.223973570 H16 H 0.447967310 0.846962540 0.265424310 H17 H 0.495959140 -0.103432000 0.100337370 O1 O 0.648845700 0.706217550 0.318612860 O2 O 0.683638700 0.017245540 0.198932580 O3 O 0.886502370 0.528442760 -0.036178660 #END data_TH1_01300 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 +z,+x,+y 3 +y,+z,+x 4 -x,-y,-z 5 -z,-x,-y 6 -y,-z,-x _cell_length_a 18.9427 _cell_length_b 18.9427 _cell_length_c 18.9427 _cell_angle_alpha 114.1154 _cell_angle_beta 114.1154 _cell_angle_gamma 114.1154 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.882875710 0.163112010 0.254546420 C2 C 0.559681140 0.077311740 0.267721710 C3 C 0.930898680 0.383437960 0.216950120 C4 C 0.816966340 0.152548840 0.348931760 C5 C 0.736631660 0.131014470 0.349372320 C6 C 1.134981430 0.579711690 0.349369520 C7 C 0.818032320 0.216491490 0.166783550 C8 C 0.941497180 0.455424350 0.199408280 C9 C 0.644929640 0.100234070 0.268102170 C10 C 1.021490990 0.413121590 0.298421010 C11 C 0.670279750 0.119538200 0.432540180 C12 C 0.634399130 0.091204040 0.186164280 C13 C 0.818810280 0.060106660 0.143374930 C14 C 1.010500150 0.344220860 0.314325430 C15 C 0.714158050 0.106367990 0.103409550 C16 C 0.712726520 0.112194210 0.185607130 C17 C 0.775602630 -0.093426400 0.012851550 C18 C 0.804416610 0.143027190 0.267695460 C19 C 0.843438560 0.000063620 0.120305080 C20 C 0.909662980 0.247268270 0.248884970 C21 C 0.611927530 -0.223500890 -0.183327290 C22 C 0.828913200 0.283840170 0.151374810 C23 C 0.661008080 -0.062047950 -0.043613080 C24 C 0.727127480 0.029225790 0.061215530 C25 C 0.684054660 -0.125072230 -0.069720460 C26 C 0.733854150 -0.246656470 -0.116506910 C27 C 1.051226380 0.556039560 0.272554640 C28 C 0.580213220 0.089618940 0.356858310 C29 C 0.644655280 -0.281535500 -0.199633990 N1 N 1.121751200 0.511188090 0.362829570 N2 N 0.746785310 0.139858210 0.429916720 N3 N 0.798085560 -0.155602130 -0.013083960 H1 H 0.953603680 0.186903670 0.317905210 H2 H 1.186462610 0.532264160 0.421074320 H3 H 0.887430880 0.176252550 0.412028300 H4 H 0.812469580 0.161899940 0.487990180 H5 H 0.562873240 0.067357240 0.124783830 H6 H 1.080927800 0.367885610 0.377425680 H7 H 0.643540920 0.082620680 0.040151530 H8 H 0.913899040 0.023788160 0.183433500 H9 H 0.760780420 0.263344400 0.089375770 H10 H 0.589947950 -0.088569700 -0.109006240 H11 H 0.863633600 -0.132807260 0.046126550 H12 H 0.595470630 -0.353902270 -0.280583330 H13 H 0.521159090 0.074111020 0.361157830 H14 H 1.064304090 0.611947890 0.263928790 H15 H 0.686909780 0.129082000 0.499325410 H16 H 1.217043160 0.654041480 0.404433450 H17 H 0.759435010 -0.288695160 -0.127055460 O1 O 0.863488790 0.431005530 0.128828350 O2 O 0.531750920 -0.252417010 -0.256463400 O3 O 0.479154280 0.050404080 0.197598970 #END data_TH1_01301 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,+y,1/2-z 4 1/2-x,1/2-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,-y,1/2+z 8 1/2+x,1/2+y,1/2-z _cell_length_a 11.5121 _cell_length_b 20.5998 _cell_length_c 24.1569 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.960714450 0.139831030 0.341657120 C2 C 1.436353830 0.167258770 0.417221920 C3 C 0.869004980 0.341676730 0.322892010 C4 C 1.177819720 0.108956480 0.331825100 C5 C 1.292335130 0.116907490 0.351387460 C6 C 0.769033640 0.388258140 0.225589980 C7 C 0.947171570 0.251896910 0.375316230 C8 C 0.839590910 0.411840500 0.319310390 C9 C 1.315945370 0.158490240 0.396229000 C10 C 0.847132290 0.299384100 0.278334260 C11 C 1.495381810 0.090588060 0.344747270 C12 C 1.223556780 0.192135430 0.421364970 C13 C 0.896525020 0.119943400 0.394342250 C14 C 0.875362370 0.232933990 0.282189280 C15 C 1.002043050 0.216986370 0.424601740 C16 C 1.111736010 0.184437030 0.402326240 C17 C 0.770738910 0.055793650 0.451753600 C18 C 1.089213620 0.142524560 0.357262890 C19 C 0.823461200 0.067434680 0.400013400 C20 C 0.924745600 0.209947620 0.330267250 C21 C 0.737226070 0.085352910 0.551741900 C22 C 0.919556460 0.316738430 0.371480410 C23 C 0.867409780 0.150404070 0.489895630 C24 C 0.918938570 0.161842850 0.439427040 C25 C 0.792326890 0.097141420 0.496982440 C26 C 0.644387540 -0.009128260 0.508501330 C27 C 0.787773890 0.431494430 0.266875330 C28 C 1.523991960 0.129782450 0.387649830 C29 C 0.661450620 0.028717430 0.553622690 N1 N 0.797380020 0.324067370 0.230570610 N2 N 1.383435470 0.083873090 0.326725770 N3 N 0.696800910 0.003419610 0.458849790 H1 H 0.943390750 0.107490090 0.306885430 H2 H 0.781804110 0.293718150 0.198739720 H3 H 1.160526430 0.076748860 0.297189910 H4 H 1.366342900 0.054147800 0.294644450 H5 H 1.244604620 0.223778930 0.455786810 H6 H 0.858122710 0.200701880 0.247564540 H7 H 1.019342420 0.249282360 0.459317960 H8 H 0.806217810 0.035232600 0.365368820 H9 H 0.935284860 0.350552480 0.405035990 H10 H 0.882236650 0.181319670 0.525513890 H11 H 0.681476690 -0.026102370 0.426430800 H12 H 0.618711820 0.017517690 0.592332870 H13 H 1.613382400 0.134065670 0.400934000 H14 H 0.764397550 0.481978140 0.261668900 H15 H 1.559275060 0.062372110 0.322286090 H16 H 0.730639610 0.401952740 0.186354540 H17 H 0.588422340 -0.051391410 0.509106160 O1 O 0.858010590 0.449498130 0.357699160 O2 O 0.754918900 0.120852420 0.591672630 O3 O 1.458718990 0.203304790 0.456254300 #END data_TH1_01302 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,+y,1/2-z 4 1/2-x,1/2-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,-y,1/2+z 8 1/2+x,1/2+y,1/2-z _cell_length_a 45.1625 _cell_length_b 10.6359 _cell_length_c 13.8012 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.149449900 0.217353050 0.973330630 C2 C 0.051388920 -0.011571750 1.179450700 C3 C 0.222635880 0.050590000 1.127691600 C4 C 0.100077610 0.093635490 0.968586260 C5 C 0.076612630 0.039106460 1.021271720 C6 C 0.268979230 -0.067317960 1.030020440 C7 C 0.176116750 0.162411380 1.122229430 C8 C 0.247149840 -0.004847790 1.185561340 C9 C 0.076019040 0.045573040 1.123115330 C10 C 0.222660270 0.044099830 1.025830720 C11 C 0.030717380 -0.075545240 1.022584070 C12 C 0.099208060 0.107314360 1.171844950 C13 C 0.149088770 0.352478140 1.010837990 C14 C 0.199300990 0.097011540 0.971684320 C15 C 0.148876280 0.230594980 1.161536930 C16 C 0.122128400 0.160584250 1.120543800 C17 C 0.148712310 0.577900890 1.001115350 C18 C 0.122455070 0.153428970 1.018285850 C19 C 0.149059180 0.459683850 0.954892850 C20 C 0.176412730 0.155250270 1.019971230 C21 C 0.148031910 0.710589370 1.152433400 C22 C 0.198935150 0.110720800 1.174957850 C23 C 0.148437110 0.475207640 1.158080140 C24 C 0.148776990 0.359746810 1.113092120 C25 C 0.148399020 0.586451920 1.102880350 C26 C 0.148346630 0.803522810 0.989697100 C27 C 0.270306740 -0.064325250 1.128036370 C28 C 0.028808360 -0.072669980 1.120499280 C29 C 0.148035300 0.818317350 1.087166210 N1 N 0.246013910 -0.015138780 0.979518650 N2 N 0.053765130 -0.021740520 0.973517240 N3 N 0.148677050 0.687537960 0.946982020 H1 H 0.149690990 0.211796840 0.894435570 H2 H 0.245986240 -0.019672080 0.906629000 H3 H 0.100326820 0.088119150 0.890000530 H4 H 0.054235820 -0.026261230 0.900643340 H5 H 0.098103680 0.110660300 1.250263830 H6 H 0.199531710 0.091499370 0.893097750 H7 H 0.148636640 0.236133620 1.240313110 H8 H 0.149301370 0.454116540 0.876309030 H9 H 0.199572290 0.114145320 1.253430320 H10 H 0.148193010 0.484977850 1.236258760 H11 H 0.148901910 0.681198060 0.874176060 H12 H 0.147780780 0.911359450 1.118778540 H13 H 0.010290450 -0.116117670 1.157217290 H14 H 0.288774640 -0.106470180 1.165907360 H15 H 0.014158190 -0.120469440 0.977584560 H16 H 0.285969920 -0.111066750 0.986067550 H17 H 0.148353960 0.882416600 0.940065720 O1 O 0.247528750 -0.000189220 1.274421440 O2 O 0.147764720 0.720017370 1.241072960 O3 O 0.050475520 -0.006968220 1.268270850 #END data_TH1_01303 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 25.6299 _cell_length_b 11.4203 _cell_length_c 35.6127 _cell_angle_alpha 90.0 _cell_angle_beta 34.9043 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.195444300 0.850163980 0.646151750 C2 C 0.497753540 0.984368730 0.563476290 C3 C 0.130761090 1.185748780 0.635520790 C4 C 0.361535770 0.816040040 0.570275480 C5 C 0.433451550 0.851310050 0.551547960 C6 C 0.113183450 1.213943550 0.568483800 C7 C 0.160797440 1.059833610 0.670864330 C8 C 0.108339770 1.303956730 0.633877590 C9 C 0.422405350 0.946383160 0.582802110 C10 C 0.142941760 1.089748560 0.604060160 C11 C 0.587165430 0.824989540 0.482777770 C12 C 0.338441570 1.005981520 0.633120270 C13 C 0.118109010 0.831009390 0.719869510 C14 C 0.164175200 0.978040240 0.605944270 C15 C 0.173285620 1.026179430 0.704690240 C16 C 0.268177720 0.971683860 0.651461220 C17 C -0.005223520 0.729385440 0.822750810 C18 C 0.280165790 0.876057800 0.619679060 C19 C 0.063510430 0.733203970 0.754525910 C20 C 0.172849190 0.964160030 0.639069090 C21 C -0.090226130 0.820958030 0.926978590 C22 C 0.140071820 1.168797860 0.668976110 C23 C 0.038913140 0.922726600 0.818298880 C24 C 0.106029110 0.926609770 0.751708770 C25 C -0.017969490 0.823988470 0.855054460 C26 C -0.128543900 0.626055370 0.925255930 C27 C 0.100606510 1.309825170 0.597683800 C28 C 0.581030160 0.915590250 0.510810970 C29 C -0.144388900 0.713963010 0.959289570 N1 N 0.133738760 1.106700310 0.571173310 N2 N 0.516165230 0.792844970 0.502035700 N3 N -0.061311600 0.632338080 0.859051160 H1 H 0.204734800 0.776382420 0.621610470 H2 H 0.142482320 1.037886400 0.548697630 H3 H 0.370761990 0.742555060 0.545841920 H4 H 0.523919920 0.724846710 0.479737170 H5 H 0.332114610 1.078804580 0.656203050 H6 H 0.173435540 0.904522870 0.581506260 H7 H 0.164012080 1.099855320 0.729190600 H8 H 0.072778520 0.659730190 0.730066630 H9 H 0.130270250 1.244455660 0.692693770 H10 H 0.027354520 0.994096950 0.844615540 H11 H -0.052071030 0.564747490 0.835836110 H12 H -0.198117960 0.706369710 1.011661580 H13 H 0.638425810 0.938884980 0.494481000 H14 H 0.084411040 1.393486180 0.594669740 H15 H 0.648450890 0.772886900 0.443607290 H16 H 0.107717710 1.216602560 0.541389460 H17 H -0.168063760 0.545930080 0.948408630 O1 O 0.097482220 1.388758670 0.660986280 O2 O -0.102436290 0.902564060 0.956046220 O3 O 0.489472540 1.067065620 0.590115330 #END data_TH1_01304 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 15.0277 _cell_length_b 16.4117 _cell_length_c 24.9614 _cell_angle_alpha 90.0 _cell_angle_beta 106.3041 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.273647750 1.191411530 0.367738530 C2 C 0.133299580 0.912306420 0.461188330 C3 C 0.092514510 1.184929480 0.199668970 C4 C 0.212201930 1.129935490 0.446072490 C5 C 0.178323960 1.060699150 0.467464310 C6 C -0.003489300 1.323090400 0.149651100 C7 C 0.198773990 1.121596810 0.279753220 C8 C 0.031276150 1.178268610 0.141594340 C9 C 0.168939440 0.985734020 0.439032050 C10 C 0.102192680 1.259121030 0.229030230 C11 C 0.120652690 0.999386640 0.538629540 C12 C 0.193856810 0.980735500 0.388835970 C13 C 0.365596650 1.160043380 0.360979900 C14 C 0.160467190 1.264741350 0.284082010 C15 C 0.256949510 1.053565160 0.314379690 C16 C 0.226930380 1.048247390 0.367894000 C17 C 0.529054570 1.160534670 0.370325360 C18 C 0.236023220 1.123163010 0.396862060 C19 C 0.450483620 1.197759280 0.380080630 C20 C 0.207879300 1.196470320 0.308771090 C21 C 0.603390570 1.046127580 0.330981230 C22 C 0.141869090 1.116226000 0.226023750 C23 C 0.433339490 1.048903710 0.322511210 C24 C 0.356577740 1.085148080 0.331991720 C25 C 0.521026290 1.085958130 0.341515240 C26 C 0.692888610 1.162267070 0.380150770 C27 C -0.015869370 1.253653980 0.119118300 C28 C 0.109954860 0.925552980 0.513380360 C29 C 0.689948240 1.090645850 0.352748350 N1 N 0.053532310 1.326627760 0.202985650 N2 N 0.153726550 1.065437430 0.516845980 N3 N 0.615435380 1.196861520 0.388973070 H1 H 0.280643420 1.249196990 0.390105110 H2 H 0.060561930 1.379652440 0.224072220 H3 H 0.219178260 1.187506420 0.468337130 H4 H 0.160493150 1.119139170 0.537118730 H5 H 0.185808370 0.922162000 0.367952000 H6 H 0.167456640 1.322287230 0.306377020 H7 H 0.249957170 0.995868530 0.292044800 H8 H 0.457426900 1.255320500 0.402354770 H9 H 0.132926590 1.060018580 0.202297340 H10 H 0.429472600 0.991521340 0.300468020 H11 H 0.621019100 1.250222940 0.409577730 H12 H 0.752448720 1.064836200 0.346424340 H13 H 0.083606110 0.874454570 0.531662160 H14 H -0.061470280 1.252804990 0.077019360 H15 H 0.103697120 1.010388290 0.577414160 H16 H -0.037913220 1.379673010 0.133663880 H17 H 0.756534170 1.196208030 0.396616140 O1 O 0.021896070 1.114126390 0.115304160 O2 O 0.597816490 0.981124490 0.305929670 O3 O 0.124585310 0.846408470 0.437007540 #END data_TH1_01305 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,1/2+z 3 1/2-x,1/2+y,1/2+z 4 1/2+x,1/2-y,+z _cell_length_a 19.5978 _cell_length_b 12.8833 _cell_length_c 10.9405 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.506327340 0.922532690 0.698831350 C2 C 0.727968190 0.987453000 1.041647540 C3 C 0.341167800 0.868948820 0.951739010 C4 C 0.607663810 1.035028220 0.773258100 C5 C 0.661017070 1.048096980 0.858340370 C6 C 0.218348530 0.976941490 0.933244730 C7 C 0.454793070 0.835725960 0.875693380 C8 C 0.286424810 0.846503150 1.042067860 C9 C 0.671867090 0.974502560 0.951412450 C10 C 0.331601350 0.942955200 0.858668770 C11 C 0.755750340 1.148518450 0.932761710 C12 C 0.628667350 0.887462120 0.958517310 C13 C 0.521242490 0.814213780 0.648702190 C14 C 0.383860640 0.963605460 0.773492310 C15 C 0.525297950 0.785384920 0.870003500 C16 C 0.576567230 0.874581700 0.875559760 C17 C 0.539230950 0.683072530 0.496088530 C18 C 0.566229150 0.949063750 0.782531800 C19 C 0.524928380 0.787037310 0.527150470 C20 C 0.444523940 0.910232560 0.782669070 C21 C 0.564721670 0.498197490 0.556110200 C22 C 0.403729040 0.815669270 0.958743430 C23 C 0.545513350 0.638222540 0.711166980 C24 C 0.531555600 0.739654810 0.741654320 C25 C 0.549606650 0.608065440 0.587758540 C26 C 0.557061230 0.552968020 0.341730190 C27 C 0.224239630 0.906805660 1.024862140 C28 C 0.768941060 1.080716580 1.024376470 C29 C 0.567551650 0.477089340 0.425330960 N1 N 0.269980370 0.995267240 0.852009530 N2 N 0.703602120 1.133687620 0.851595340 N3 N 0.543283710 0.653164640 0.374719680 H1 H 0.498373110 0.980027100 0.627080270 H2 H 0.263245690 1.048187370 0.785339990 H3 H 0.599721720 1.092279990 0.701776800 H4 H 0.695743020 1.186251550 0.784929980 H5 H 0.638354980 0.832233950 1.031224460 H6 H 0.375960610 1.020867780 0.702007640 H7 H 0.533236980 0.727982050 0.941652310 H8 H 0.516998270 0.844323730 0.455703410 H9 H 0.409490070 0.759176230 1.031441660 H10 H 0.553747550 0.578641580 0.779554920 H11 H 0.535841230 0.706962750 0.309277290 H12 H 0.578345770 0.398529940 0.396335160 H13 H 0.810583760 1.094626230 1.087147470 H14 H 0.182462430 0.894066380 1.087690530 H15 H 0.785631750 1.218200730 0.918484310 H16 H 0.172559150 1.022453840 0.919024140 H17 H 0.558960920 0.538767130 0.244205490 O1 O 0.293785370 0.782285820 1.123894910 O2 O 0.573904330 0.431648060 0.634697830 O3 O 0.738242730 0.924172400 1.123478960 #END data_TH1_01306 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 15.4937 _cell_length_b 18.5089 _cell_length_c 19.4672 _cell_angle_alpha 90.0 _cell_angle_beta 80.4544 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.217089390 0.316671390 0.430139930 C2 C 0.373868670 0.215046560 0.155927220 C3 C -0.034571270 0.385267090 0.386959530 C4 C 0.297736000 0.215669570 0.352627910 C5 C 0.335194430 0.192891300 0.285132760 C6 C -0.189801600 0.340166930 0.469261570 C7 C 0.123429160 0.383638330 0.362416600 C8 C -0.118984930 0.411050150 0.369043210 C9 C 0.334562530 0.238476450 0.227348260 C10 C -0.032507800 0.339110570 0.444123230 C11 C 0.410037970 0.101592210 0.209867110 C12 C 0.295955380 0.307272900 0.237810690 C13 C 0.264859850 0.387931910 0.436554030 C14 C 0.047916680 0.315003120 0.460640670 C15 C 0.215061940 0.401953450 0.324200950 C16 C 0.259361680 0.329594090 0.303647880 C17 C 0.347143080 0.476151790 0.489021480 C18 C 0.260439450 0.283288710 0.361232380 C19 C 0.305858270 0.408110690 0.491144380 C20 C 0.124582510 0.337300550 0.419966250 C21 C 0.389869180 0.594713590 0.429211960 C22 C 0.044872660 0.407115790 0.346375070 C23 C 0.304117170 0.500683510 0.377027340 C24 C 0.263785260 0.434296840 0.379011910 C25 C 0.346553950 0.522833860 0.432027650 C26 C 0.429544710 0.563739820 0.542516340 C27 C -0.196370610 0.384558620 0.415058440 C28 C 0.411615090 0.142740920 0.152139010 C29 C 0.431379350 0.611157380 0.489301780 N1 N -0.110795570 0.317698520 0.483965320 N2 N 0.373216350 0.125211890 0.274673410 N3 N 0.388949250 0.498099230 0.543075200 H1 H 0.217935800 0.280920050 0.474548560 H2 H -0.109165080 0.284671530 0.524844210 H3 H 0.298562670 0.180074670 0.396876160 H4 H 0.373590510 0.092682120 0.316093780 H5 H 0.296519410 0.341070880 0.192262700 H6 H 0.048791630 0.279391570 0.504869990 H7 H 0.214210740 0.437648200 0.279858510 H8 H 0.306684320 0.372488800 0.535373140 H9 H 0.041058940 0.442664830 0.302727370 H10 H 0.304822150 0.537859530 0.333911010 H11 H 0.389289150 0.464610660 0.583804590 H12 H 0.464034070 0.662690600 0.490388870 H13 H 0.441239850 0.122518350 0.101577700 H14 H -0.259850730 0.401380380 0.404769550 H15 H 0.437753650 0.047763670 0.208079660 H16 H -0.246543830 0.319939060 0.504003540 H17 H 0.460012280 0.575003870 0.587580940 O1 O -0.122157020 0.451292520 0.319404910 O2 O 0.390052260 0.636194750 0.379990740 O3 O 0.373946290 0.253990810 0.104879610 #END data_TH1_01307 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 40.8136 _cell_length_b 20.2854 _cell_length_c 11.0447 _cell_angle_alpha 90.0 _cell_angle_beta 72.3604 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.196722310 1.071850740 0.237101920 C2 C 0.056928720 1.055368830 0.573791000 C3 C 0.250808250 1.102797830 0.512757720 C4 C 0.138690820 1.009430090 0.311043620 C5 C 0.104856370 1.007158950 0.394580000 C6 C 0.307422660 1.026027090 0.513143400 C7 C 0.205824690 1.128812880 0.420131860 C8 C 0.268220230 1.116216200 0.610562700 C9 C 0.092560400 1.057232910 0.485204110 C10 C 0.262489640 1.052545660 0.422030030 C11 C 0.050256500 0.951953530 0.468419920 C12 C 0.114523880 1.109745270 0.491422060 C13 C 0.197606730 1.139826190 0.176662610 C14 C 0.245784600 1.040259600 0.329705170 C15 C 0.174619610 1.165017780 0.403757700 C16 C 0.147554370 1.112041930 0.409971070 C17 C 0.207791780 1.219340020 0.008225440 C18 C 0.159581290 1.061440550 0.319397020 C19 C 0.208621480 1.153582250 0.048560640 C20 C 0.217818160 1.078200500 0.329556070 C21 C 0.194902290 1.339762100 0.055949220 C22 C 0.222161970 1.140735830 0.510168120 C23 C 0.184807930 1.254623030 0.227613980 C24 C 0.185601120 1.190472350 0.267155690 C25 C 0.195895580 1.270234950 0.097354500 C26 C 0.218195370 1.298135000 -0.161937180 C27 C 0.297506960 1.073550480 0.602991500 C28 C 0.036847190 0.998468750 0.557664790 C29 C 0.207066160 1.349344770 -0.081238980 N1 N 0.290686210 1.015290620 0.424818670 N2 N 0.083185600 0.955535300 0.388705150 N3 N 0.218690210 1.234853330 -0.119900000 H1 H 0.205988080 1.032793820 0.167244560 H2 H 0.299001040 0.979359800 0.359809050 H3 H 0.147930840 0.970535630 0.241449060 H4 H 0.092038100 0.919757790 0.323792570 H5 H 0.104287470 1.147508510 0.562237560 H6 H 0.255004900 1.001361070 0.260103450 H7 H 0.165368580 1.204012710 0.473516490 H8 H 0.217851550 1.114667660 -0.020997450 H9 H 0.213806120 1.179047020 0.581296780 H10 H 0.175799480 1.294916390 0.293823020 H11 H 0.227192580 1.198358670 -0.183508680 H12 H 0.206991290 1.398865740 -0.117441830 H13 H 0.010697650 0.994239210 0.619334810 H14 H 0.311279000 1.080828440 0.671584630 H15 H 0.035732020 0.909351900 0.455023110 H16 H 0.329110750 0.993861900 0.506031750 H17 H 0.227323410 1.304293180 -0.264120700 O1 O 0.258420520 1.159793270 0.690492610 O2 O 0.184629630 1.384833710 0.132184770 O3 O 0.045733680 1.098540410 0.653486040 #END data_TH1_01308 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 21.7606 _cell_length_b 10.7092 _cell_length_c 27.2504 _cell_angle_alpha 90.0 _cell_angle_beta 55.2363 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.453693840 1.022345350 0.345944110 C2 C 0.375722250 0.966004800 0.586840230 C3 C 0.510951310 1.413624270 0.317878820 C4 C 0.469511800 0.903269190 0.420810930 C5 C 0.449152320 0.892601490 0.479894080 C6 C 0.645127310 1.497312660 0.216356540 C7 C 0.428135970 1.242715980 0.375427870 C8 C 0.527026680 1.549853900 0.311119000 C9 C 0.397622190 0.976340900 0.524381730 C10 C 0.562042980 1.328188700 0.274193310 C11 C 0.460992000 0.786718080 0.551941380 C12 C 0.366589010 1.071134060 0.509109000 C13 C 0.377532560 1.019130840 0.355228940 C14 C 0.546215370 1.199207770 0.281060990 C15 C 0.358331170 1.178319330 0.427342760 C16 C 0.386396610 1.081690620 0.451466600 C17 C 0.284925020 0.952583100 0.339163430 C18 C 0.438205020 0.996979920 0.407216870 C19 C 0.357936700 0.944014830 0.325203560 C20 C 0.479922360 1.157915500 0.331221960 C21 C 0.155609050 1.046416010 0.398206310 C22 C 0.443676680 1.368570840 0.368648500 C23 C 0.254453180 1.112084790 0.413017850 C24 C 0.325689160 1.103853710 0.399449620 C25 C 0.232760970 1.036558100 0.383104400 C26 C 0.193044230 0.884566090 0.322339090 C27 C 0.598446640 1.584352250 0.256653490 C28 C 0.411812330 0.864106690 0.596797330 C29 C 0.140233770 0.963289460 0.364077880 N1 N 0.628203230 1.372803530 0.224279690 N2 N 0.479612850 0.799428500 0.495053950 N3 N 0.263420550 0.878384450 0.309795140 H1 H 0.493672140 0.956965090 0.311821640 H2 H 0.664679530 1.311505620 0.193077170 H3 H 0.509332850 0.838167580 0.386808380 H4 H 0.516476180 0.739618280 0.463149840 H5 H 0.327093900 1.134107710 0.544373230 H6 H 0.586020180 1.134049570 0.247084100 H7 H 0.318417960 1.243606630 0.461412770 H8 H 0.397773120 0.878906950 0.291214600 H9 H 0.405519910 1.436733090 0.401458520 H10 H 0.213000370 1.175775460 0.446603290 H11 H 0.300836520 0.818364490 0.278369540 H12 H 0.085044620 0.966009360 0.372979220 H13 H 0.398227130 0.851635050 0.641347260 H14 H 0.613434730 1.682179780 0.249108000 H15 H 0.488347320 0.710509460 0.558485900 H16 H 0.698403880 1.521158870 0.175645890 H17 H 0.182657200 0.822134660 0.296546410 O1 O 0.483208420 1.625825620 0.348715720 O2 O 0.109326380 1.119075300 0.436362880 O3 O 0.330909550 1.038125320 0.626257840 #END data_TH1_01309 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 18.5548 _cell_length_b 17.0177 _cell_length_c 19.6657 _cell_angle_alpha 90.0 _cell_angle_beta 56.3068 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.215735530 0.813412320 0.240024120 C2 C 0.402151120 1.106419680 0.177988360 C3 C -0.030081240 0.877626130 0.456960720 C4 C 0.309300680 0.924728040 0.139377550 C5 C 0.353913560 0.995969640 0.126683220 C6 C -0.185397540 0.851632350 0.469553960 C7 C 0.126000830 0.868420920 0.378229760 C8 C -0.112419940 0.901222110 0.533563930 C9 C 0.355316890 1.031301290 0.190650930 C10 C -0.029989580 0.842893330 0.391959140 C11 C 0.440877190 1.101401610 0.036778120 C12 C 0.311499810 0.994529230 0.267665820 C13 C 0.256095030 0.760477930 0.273049360 C14 C 0.048475630 0.820737870 0.319602750 C15 C 0.217332270 0.877516080 0.359269530 C16 C 0.267921060 0.924998070 0.280168310 C17 C 0.324308840 0.645007700 0.282721620 C18 C 0.267025640 0.890133340 0.215408620 C19 C 0.289192450 0.686292170 0.245384640 C20 C 0.125184690 0.833591020 0.313414390 C21 C 0.362455810 0.636009170 0.387140630 C22 C 0.049354650 0.890004210 0.448806330 C23 C 0.291288690 0.754890060 0.374206760 C24 C 0.256984930 0.795269240 0.337841660 C25 C 0.325594000 0.678979900 0.347295070 C26 C 0.392588160 0.528795520 0.291352940 C27 C -0.190016830 0.885264850 0.534287440 C28 C 0.444763490 1.138429900 0.095632590 C29 C 0.395812420 0.558056900 0.353664020 N1 N -0.108264060 0.830788320 0.400161030 N2 N 0.397075590 1.032303510 0.050964690 N3 N 0.358107020 0.570292060 0.256373310 H1 H 0.215062970 0.786542330 0.190037820 H2 H -0.108046440 0.805926020 0.353574330 H3 H 0.308612220 0.897944970 0.089604830 H4 H 0.395981870 1.006921150 0.005283030 H5 H 0.313802450 1.023222540 0.315639570 H6 H 0.047837200 0.793971670 0.269796630 H7 H 0.217998210 0.904349010 0.409181790 H8 H 0.288507310 0.659542480 0.195596800 H9 H 0.047085180 0.916862430 0.499944210 H10 H 0.293236780 0.779398150 0.424042130 H11 H 0.357119580 0.546097140 0.210160410 H12 H 0.423499420 0.523769460 0.380061340 H13 H 0.479946880 1.193048260 0.082503490 H14 H -0.252043520 0.901097820 0.588339910 H15 H 0.472127430 1.124276370 -0.024746070 H16 H -0.242328630 0.839328270 0.468970290 H17 H 0.417041370 0.471019830 0.265683080 O1 O -0.113853930 0.931604120 0.590913660 O2 O 0.364148870 0.664607980 0.443540730 O3 O 0.404110870 1.138161730 0.232990270 #END data_TH1_01310 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,+y,1/2-z 4 1/2-x,1/2-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,-y,1/2+z 8 1/2+x,1/2+y,1/2-z _cell_length_a 37.8941 _cell_length_b 16.7754 _cell_length_c 13.4655 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.885011130 0.749945110 0.968412630 C2 C 0.954357370 0.486426210 1.167495970 C3 C 0.936892450 0.947327420 1.112801130 C4 C 0.919052990 0.616371190 0.957251980 C5 C 0.935677180 0.553341550 1.008341890 C6 C 0.967356410 1.070716720 1.003829800 C7 C 0.905051740 0.822623380 1.116040560 C8 C 0.954336800 1.013492080 1.167489880 C9 C 0.936902560 0.552576950 1.112807260 C10 C 0.935668270 0.946559470 1.008336030 C11 C 0.967393660 0.429221320 1.003835340 C12 C 0.921285110 0.615697510 1.165782360 C13 C 0.848329810 0.749953250 1.015474010 C14 C 0.919051550 0.883519640 0.957247670 C15 C 0.886918810 0.749947530 1.161529580 C16 C 0.905049780 0.677265490 1.116043590 C17 C 0.784980540 0.750006980 1.020132330 C18 C 0.904002380 0.677304780 1.011119580 C19 C 0.816672090 0.749977690 0.965262780 C20 C 0.904005700 0.822579970 1.011116950 C21 C 0.752374510 0.750037940 1.183297630 C22 C 0.921279930 0.884202200 1.165777960 C23 C 0.818388140 0.749979020 1.173831080 C24 C 0.849345490 0.749954620 1.120400940 C25 C 0.785622920 0.750006920 1.124642610 C26 C 0.721525050 0.750077380 1.023071180 C27 C 0.969455760 1.075075980 1.104095200 C28 C 0.969495110 0.424866510 1.104100760 C29 C 0.720292790 0.750080510 1.123597140 N1 N 0.951056740 1.008762350 0.956403360 N2 N 0.951076500 0.491152540 0.956409020 N3 N 0.752696750 0.750042710 0.971929160 H1 H 0.884212930 0.749945770 0.887458700 H2 H 0.950149310 1.008091910 0.881658900 H3 H 0.918252940 0.616396320 0.876616310 H4 H 0.950170290 0.491823870 0.881664460 H5 H 0.922679970 0.613357960 1.246136460 H6 H 0.918250150 0.883495030 0.876612020 H7 H 0.887718380 0.749949780 1.242360900 H8 H 0.815886290 0.749983700 0.884626000 H9 H 0.922669330 0.886551590 1.246132420 H10 H 0.817986190 0.749985990 1.254325810 H11 H 0.752299330 0.750043570 0.897144740 H12 H 0.695208030 0.750115840 1.161912260 H13 H 0.982585480 0.375084980 1.139428610 H14 H 0.982533130 1.124875020 1.139422440 H15 H 0.978475120 0.384062740 0.955531460 H16 H 0.978427890 1.115887830 0.955525720 H17 H 0.697975570 0.750107190 0.977477080 O1 O 0.955688790 1.015234220 1.258543300 O2 O 0.752380260 0.750063240 1.274456220 O3 O 0.955712500 0.484688900 1.258549130 #END data_TH1_01311 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,+z 3 1/4-x,1/4+y,1/4+z 4 1/4+x,1/4-y,1/4+z 5 +x,1/2+y,1/2+z 6 -x,1/2-y,1/2+z 7 1/4-x,3/4+y,3/4+z 8 1/4+x,3/4-y,3/4+z 9 1/2+x,+y,1/2+z 10 1/2-x,-y,1/2+z 11 3/4-x,1/4+y,3/4+z 12 3/4+x,1/4-y,3/4+z 13 1/2+x,1/2+y,+z 14 1/2-x,1/2-y,+z 15 3/4-x,3/4+y,1/4+z 16 3/4+x,3/4-y,1/4+z _cell_length_a 16.9141 _cell_length_b 39.2257 _cell_length_c 16.5124 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.399318970 0.637398940 0.259102210 C2 C 0.426216280 0.764715730 0.435518710 C3 C 0.314245480 0.675289600 0.029854460 C4 C 0.483306330 0.678254530 0.347307130 C5 C 0.487563930 0.709442690 0.389537690 C6 C 0.386134160 0.656882860 -0.115622660 C7 C 0.308698820 0.671311260 0.175714600 C8 C 0.281769850 0.689313170 -0.046914500 C9 C 0.422422580 0.731759570 0.391182230 C10 C 0.379808030 0.653192830 0.029611560 C11 C 0.561956500 0.748664050 0.471537860 C12 C 0.352786680 0.722529760 0.350022120 C13 C 0.325853930 0.621118770 0.296524060 C14 C 0.410103670 0.640042100 0.102772210 C15 C 0.278086470 0.678199440 0.261201720 C16 C 0.348525370 0.692101200 0.308771000 C17 C 0.247960260 0.577343860 0.359529890 C18 C 0.414369180 0.669920010 0.307604000 C19 C 0.320524370 0.588509500 0.326924760 C20 C 0.374566640 0.649142950 0.174621950 C21 C 0.105065460 0.587657500 0.395284100 C22 C 0.279208010 0.684120700 0.104249470 C23 C 0.189185330 0.632331630 0.329535560 C24 C 0.259959610 0.643272370 0.297685420 C25 C 0.181891360 0.599149020 0.361054920 C26 C 0.171035900 0.533140310 0.422590410 C27 C 0.323307740 0.678225730 -0.119623800 C28 C 0.501520350 0.771254790 0.475511110 C29 C 0.105297460 0.552807660 0.425893160 N1 N 0.414165640 0.644548820 -0.043694880 N2 N 0.556020210 0.718598210 0.430083450 N3 N 0.240603310 0.544701270 0.390584030 H1 H 0.450140500 0.620296330 0.258219100 H2 H 0.461071330 0.628733700 -0.043726620 H3 H 0.533915450 0.661212130 0.346410040 H4 H 0.602559730 0.702592020 0.428822300 H5 H 0.303695060 0.740265540 0.352440760 H6 H 0.460724810 0.623005870 0.101922000 H7 H 0.227344180 0.695277550 0.262078270 H8 H 0.371156280 0.571479680 0.326030990 H9 H 0.228824850 0.701182040 0.102381470 H10 H 0.137236350 0.648492140 0.331594950 H11 H 0.287953590 0.529142010 0.389430130 H12 H 0.051128750 0.542922850 0.451584020 H13 H 0.508048510 0.794833280 0.508800680 H14 H 0.302533980 0.687551800 -0.177473140 H15 H 0.618320430 0.753077070 0.500861050 H16 H 0.417734380 0.648368840 -0.168973480 H17 H 0.172339160 0.507197240 0.445023540 O1 O 0.224667500 0.708620780 -0.047967980 O2 O 0.046774580 0.606281850 0.397142230 O3 O 0.370071210 0.784523160 0.437647050 #END data_TH1_01312 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,1/2+z 3 1/2-x,1/2+y,1/2+z 4 1/2+x,1/2-y,+z _cell_length_a 19.2394 _cell_length_b 13.8007 _cell_length_c 11.4106 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.506351390 0.601941770 0.309592110 C2 C 0.728213140 0.513300180 0.636535610 C3 C 0.549532460 0.904143150 0.246083380 C4 C 0.609433770 0.492074890 0.370019790 C5 C 0.662796200 0.472887170 0.451478820 C6 C 0.559862750 0.977623050 0.019196290 C7 C 0.530159100 0.767949440 0.374954590 C8 C 0.564516720 1.009081810 0.230710920 C9 C 0.672124680 0.532820720 0.550035690 C10 C 0.540682070 0.842768930 0.148705690 C11 C 0.759121000 0.374210780 0.513115040 C12 C 0.627398470 0.612374900 0.566299420 C13 C 0.442261920 0.605016540 0.388539460 C14 C 0.526479030 0.743371780 0.164314040 C15 C 0.522501730 0.713835100 0.491030700 C16 C 0.575290540 0.631215140 0.486884170 C17 C 0.326544180 0.566465300 0.452159600 C18 C 0.566483150 0.570452500 0.388284190 C19 C 0.380991070 0.555646130 0.370486600 C20 C 0.521379900 0.707110130 0.276417400 C21 C 0.277520350 0.638739420 0.637434740 C22 C 0.544015730 0.864945080 0.359552800 C23 C 0.397803580 0.676266600 0.566765060 C24 C 0.450998810 0.665798450 0.487140560 C25 C 0.334570590 0.626763950 0.550715590 C26 C 0.210514060 0.526875390 0.514234850 C27 C 0.568925380 1.040539450 0.109005690 C28 C 0.770893250 0.428931440 0.609632290 C29 C 0.214845460 0.583672860 0.610761260 N1 N 0.546143310 0.881551660 0.037146690 N2 N 0.706902010 0.394664350 0.435690600 N3 N 0.264254950 0.517848190 0.436588720 H1 H 0.499583420 0.555039010 0.233531050 H2 H 0.539790710 0.837504240 -0.032404120 H3 H 0.602675680 0.445376320 0.294243560 H4 H 0.700135010 0.351879860 0.365105410 H5 H 0.635945940 0.657122530 0.643034360 H6 H 0.519733920 0.696625560 0.088577420 H7 H 0.529263270 0.760671220 0.566971920 H8 H 0.374264940 0.508938220 0.294710720 H9 H 0.551097310 0.914100160 0.432682720 H10 H 0.402341340 0.722131550 0.643506930 H11 H 0.258625230 0.474741620 0.366006160 H12 H 0.171410120 0.589316890 0.670544780 H13 H 0.812637700 0.410872660 0.669240370 H14 H 0.579725410 1.116144970 0.091948790 H15 H 0.790269670 0.311274340 0.491694460 H16 H 0.562945000 0.999651010 -0.071768540 H17 H 0.164392100 0.485437810 0.492975960 O1 O 0.572419620 1.063771330 0.314494290 O2 O 0.283497990 0.690997170 0.723898800 O3 O 0.737202150 0.564718570 0.722994960 #END data_TH1_01313 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 9.2078 _cell_length_b 10.8225 _cell_length_c 38.5804 _cell_angle_alpha 90.0 _cell_angle_beta 125.0519 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.667320660 0.206689650 0.124123720 C2 C 0.190157670 0.380332940 0.166108080 C3 C 0.285371160 0.082283890 -0.003831560 C4 C 0.570611480 0.380291930 0.153033120 C5 C 0.451972490 0.419180620 0.162836300 C6 C 0.304642270 0.156664670 -0.070261390 C7 C 0.404324230 0.088751910 0.070577580 C8 C 0.149225290 0.035759140 -0.047144690 C9 C 0.316044710 0.340342040 0.155889830 C10 C 0.421413540 0.162126780 0.003734090 C11 C 0.354420290 0.576077000 0.189280840 C12 C 0.299972060 0.221872450 0.138984080 C13 C 0.738583140 0.086161930 0.149086960 C14 C 0.549834060 0.205662810 0.044937140 C15 C 0.417204290 0.059207160 0.110980620 C16 C 0.415638310 0.183762420 0.129395640 C17 C 0.958189160 -0.061782240 0.196822920 C18 C 0.551566880 0.263840960 0.136528370 C19 C 0.914526680 0.053536170 0.176125020 C20 C 0.540253880 0.168887280 0.077742750 C21 C 0.868654390 -0.264323970 0.211655050 C22 C 0.279102520 0.046348310 0.030342160 C23 C 0.645623850 -0.106529480 0.162191910 C24 C 0.602760590 0.005982310 0.141961620 C25 C 0.824220400 -0.142483410 0.190006490 C26 C 1.180338450 -0.208627380 0.244736810 C27 C 0.170497020 0.079768700 -0.079689540 C28 C 0.220945600 0.504881980 0.183377100 C29 C 1.058062100 -0.290466780 0.239582000 N1 N 0.427235820 0.197334170 -0.029959750 N2 N 0.467435860 0.535725190 0.179467420 N3 N 1.133830090 -0.097419690 0.224209580 H1 H 0.772163130 0.268516080 0.129631470 H2 H 0.524695380 0.254468820 -0.024473690 H3 H 0.675057630 0.441847920 0.158513090 H4 H 0.564786760 0.591985600 0.184409630 H5 H 0.193943720 0.163405070 0.134006600 H6 H 0.654288840 0.267248220 0.050438260 H7 H 0.312511170 -0.002521610 0.105478080 H8 H 1.018924980 0.115137990 0.181601990 H9 H 0.172728240 -0.015196820 0.023471490 H10 H 0.545631090 -0.170732630 0.157619020 H11 H 1.229472460 -0.039531150 0.229039670 H12 H 1.099066970 -0.377730670 0.256269870 H13 H 0.133713790 0.539455940 0.191454030 H14 H 0.075563410 0.049219860 -0.111896400 H15 H 0.379354510 0.668804340 0.202075460 H16 H 0.322583340 0.190322850 -0.094009640 H17 H 1.321604310 -0.226424040 0.265344360 O1 O 0.029550790 -0.033885510 -0.054389220 O2 O 0.753772640 -0.335994450 0.206119720 O3 O 0.070743110 0.312970040 0.160269080 #END data_TH1_01314 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,+z 3 1/4-x,1/4+y,1/4+z 4 1/4+x,1/4-y,1/4+z 5 +x,1/2+y,1/2+z 6 -x,1/2-y,1/2+z 7 1/4-x,3/4+y,3/4+z 8 1/4+x,3/4-y,3/4+z 9 1/2+x,+y,1/2+z 10 1/2-x,-y,1/2+z 11 3/4-x,1/4+y,3/4+z 12 3/4+x,1/4-y,3/4+z 13 1/2+x,1/2+y,+z 14 1/2-x,1/2-y,+z 15 3/4-x,3/4+y,1/4+z 16 3/4+x,3/4-y,1/4+z _cell_length_a 19.9837 _cell_length_b 40.2902 _cell_length_c 13.4931 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.672076240 0.607554110 0.422489190 C2 C 0.825193520 0.485500630 0.444563080 C3 C 0.473390470 0.567084340 0.390547930 C4 C 0.760452030 0.571592070 0.512931250 C5 C 0.796740040 0.541594090 0.515761830 C6 C 0.368318080 0.587835540 0.511473770 C7 C 0.589844840 0.570816410 0.343933730 C8 C 0.406189990 0.552070700 0.375376910 C9 C 0.787209530 0.517229140 0.442354240 C10 C 0.484138650 0.591254940 0.464158680 C11 C 0.878283510 0.506805340 0.595705300 C12 C 0.740868050 0.523198990 0.365878200 C13 C 0.688093190 0.620252300 0.318481960 C14 C 0.548071150 0.605328330 0.477881590 C15 C 0.653530100 0.562918280 0.285919710 C16 C 0.705404650 0.552461790 0.362998850 C17 C 0.722661890 0.659415980 0.194478170 C18 C 0.715454880 0.576725320 0.437173450 C19 C 0.710128320 0.651637650 0.294656480 C20 C 0.599960030 0.595068540 0.418121470 C21 C 0.725892240 0.643422840 0.013936690 C22 C 0.527411050 0.557108900 0.330643530 C23 C 0.690289690 0.603648800 0.146504750 C24 C 0.678027900 0.596013370 0.244239530 C25 C 0.712841900 0.635507460 0.119827650 C26 C 0.757431780 0.699035800 0.071518270 C27 C 0.354611160 0.564507380 0.442107070 C28 C 0.871503080 0.482375460 0.527485880 C29 C 0.749006820 0.677213380 -0.003809320 N1 N 0.430880680 0.601021320 0.522999420 N2 N 0.842367160 0.535645940 0.590943670 N3 N 0.744852410 0.690748530 0.168001340 H1 H 0.679848580 0.626264570 0.479741230 H2 H 0.438684580 0.618320050 0.575623530 H3 H 0.768177100 0.590235220 0.569945520 H4 H 0.849103690 0.553113350 0.643394150 H5 H 0.734679490 0.503949410 0.310504510 H6 H 0.555836530 0.623966050 0.534899780 H7 H 0.645765800 0.544234890 0.228758930 H8 H 0.717860820 0.670269580 0.351701190 H9 H 0.517497780 0.538454800 0.274643990 H10 H 0.683216590 0.585804230 0.087300020 H11 H 0.751844210 0.707817330 0.221537440 H12 H 0.759381130 0.684522020 -0.079390960 H13 H 0.900640610 0.459837480 0.533293140 H14 H 0.304589750 0.554552370 0.434825010 H15 H 0.912430720 0.504931990 0.657797100 H16 H 0.330659060 0.597375020 0.561695380 H17 H 0.774560500 0.724237730 0.059777900 O1 O 0.395811240 0.530957830 0.311618490 O2 O 0.717613350 0.622923910 -0.052236030 O3 O 0.817579220 0.463946460 0.381267290 #END data_TH1_01315 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 11.026 _cell_length_b 17.8139 _cell_length_c 14.8217 _cell_angle_alpha 90.0 _cell_angle_beta 117.0487 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.450935460 0.358310450 0.314713250 C2 C 0.095121120 0.615634920 0.151013070 C3 C 0.678422000 0.372785300 0.143294780 C4 C 0.350204830 0.481413300 0.345356780 C5 C 0.262638070 0.543194600 0.302682130 C6 C 0.962186810 0.368805900 0.238120250 C7 C 0.467588720 0.369824700 0.155828240 C8 C 0.750195060 0.378031910 0.079458130 C9 C 0.187788750 0.550730290 0.196884680 C10 C 0.751368320 0.365942640 0.249300070 C11 C 0.164913770 0.658016760 0.325212570 C12 C 0.201493360 0.495672900 0.134044100 C13 C 0.355116790 0.292178970 0.265703010 C14 C 0.682251430 0.360998610 0.309090020 C15 C 0.313726520 0.370936670 0.118929070 C16 C 0.286914060 0.435338350 0.175560520 C17 C 0.245394520 0.174351200 0.258758120 C18 C 0.361494330 0.428439640 0.281927790 C19 C 0.338483380 0.230829210 0.315515580 C20 C 0.542068180 0.362965830 0.262206370 C21 C 0.072029540 0.121256820 0.092139790 C22 C 0.535219400 0.374639930 0.097593160 C23 C 0.189716510 0.243824850 0.104054790 C24 C 0.280531670 0.299000410 0.159326150 C25 C 0.170483580 0.180458230 0.152790940 C26 C 0.136764810 0.056237230 0.253551050 C27 C 0.898227780 0.375463000 0.135917080 C28 C 0.090127310 0.668605470 0.224192560 C29 C 0.061606170 0.058663100 0.151558670 N1 N 0.892288960 0.364135350 0.294060140 N2 N 0.248967140 0.597474670 0.364331620 N3 N 0.226263530 0.111924250 0.306510790 H1 H 0.508457510 0.353019600 0.396785120 H2 H 0.944278530 0.359235260 0.369921930 H3 H 0.407522800 0.476122930 0.427102480 H4 H 0.302626560 0.591972050 0.440011390 H5 H 0.142502500 0.503101360 0.052918970 H6 H 0.739505260 0.355728140 0.390842390 H7 H 0.256299540 0.376223020 0.036981210 H8 H 0.395802320 0.225573940 0.397265500 H9 H 0.482047160 0.379944800 0.015830840 H10 H 0.130522010 0.246854740 0.022405650 H11 H 0.279973130 0.107669860 0.382339790 H12 H -0.008341570 0.013713320 0.111819970 H13 H 0.024552210 0.717091230 0.195580930 H14 H 0.956402620 0.379040580 0.093785420 H15 H 0.162519460 0.696746860 0.380718610 H16 H 1.072049000 0.366803090 0.281361950 H17 H 0.130399610 0.010207950 0.298963710 O1 O 0.688425950 0.384043470 -0.013073440 O2 O 0.005788900 0.125539060 -0.000312370 O3 O 0.029032760 0.623220590 0.058954280 #END data_TH1_01316 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,-z 5 -x,-y,-z 6 +x,-y,+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,+z _cell_length_a 54.9772 _cell_length_b 42.6905 _cell_length_c 6.9211 _cell_angle_alpha 90.0 _cell_angle_beta 31.6283 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.222910140 1.145051330 0.935572900 C2 C 0.391886590 1.109670610 0.191511710 C3 C 0.192986680 1.232106990 1.428840040 C4 C 0.308718450 1.127283950 0.339232460 C5 C 0.349133310 1.118818250 0.168034600 C6 C 0.174561420 1.286825610 1.347531140 C7 C 0.211762730 1.176967440 1.301926010 C8 C 0.182938520 1.261274150 1.606543780 C9 C 0.349474990 1.118559000 0.369076450 C10 C 0.193253650 1.231926110 1.223676980 C11 C 0.428885270 1.102315310 -0.374794790 C12 C 0.308856760 1.126882390 0.744187210 C13 C 0.187117070 1.122533960 1.262501170 C14 C 0.202819760 1.204131120 1.056395870 C15 C 0.222636620 1.144763240 1.313285110 C16 C 0.269380520 1.135152540 0.911729620 C17 C 0.126122110 1.084229470 1.672581440 C18 C 0.269502530 1.135314140 0.706689640 C19 C 0.157210110 1.103783480 1.361385730 C20 C 0.211918820 1.177106070 1.096656270 C21 C 0.092972340 1.063314840 2.208136500 C22 C 0.202416860 1.204117440 1.465014960 C23 C 0.156584130 1.103263930 1.771492010 C24 C 0.186948420 1.122364870 1.467856650 C25 C 0.125599560 1.083837480 1.879452530 C26 C 0.065037150 1.045878430 2.079907750 C27 C 0.173758330 1.288599820 1.548325510 C28 C 0.431538430 1.101584090 -0.197406650 C29 C 0.062753980 1.044384160 2.290598430 N1 N 0.183962220 1.259507130 1.188550150 N2 N 0.389161100 1.110623230 -0.201092620 N3 N 0.095586660 1.065088880 1.779507700 H1 H 0.223025580 1.145173470 0.777232330 H2 H 0.184170870 1.259323850 1.041631170 H3 H 0.308818920 1.127409640 0.181611710 H4 H 0.388839060 1.110826670 -0.344417520 H5 H 0.310248820 1.126452510 0.891265880 H6 H 0.202938640 1.204241680 0.898650180 H7 H 0.222522700 1.144643690 1.471377190 H8 H 0.157331890 1.103912290 1.203621280 H9 H 0.201944970 1.205033070 1.624716340 H10 H 0.155316510 1.102422100 1.936514340 H11 H 0.096020130 1.065407240 1.631085600 H12 H 0.038197940 1.028948290 2.526626350 H13 H 0.463475270 1.094911360 -0.342509270 H14 H 0.166209050 1.310564620 1.670628940 H15 H 0.457970160 1.096382670 -0.663579120 H16 H 0.167830130 1.306871190 1.301300590 H17 H 0.042875350 1.031995240 2.136860080 O1 O 0.182554640 1.261912640 1.786445120 O2 O 0.091973190 1.062645060 2.392153050 O3 O 0.392884960 1.109310090 0.362052180 #END data_TH1_01317 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,1/2+y,1/2-z 4 1/2-x,-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,1/2-y,1/2+z 8 1/2+x,+y,1/2-z _cell_length_a 19.3528 _cell_length_b 14.7148 _cell_length_c 20.3202 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.648941870 0.870694820 0.893263690 C2 C 0.649839730 0.597150780 0.687795770 C3 C 0.618768090 1.111268790 0.775394790 C4 C 0.602208720 0.718387620 0.847444590 C5 C 0.603880470 0.653383080 0.796488780 C6 C 0.516015110 1.237389850 0.805401360 C7 C 0.677600640 0.970783230 0.800695770 C8 C 0.611314880 1.192677740 0.732621790 C9 C 0.647630340 0.665244000 0.741827410 C10 C 0.575128600 1.097676300 0.829924330 C11 C 0.562884650 0.512569740 0.750829870 C12 C 0.689802970 0.743027470 0.738656110 C13 C 0.725103450 0.876462180 0.912576750 C14 C 0.582667850 1.020236090 0.870155110 C15 C 0.730257720 0.894221180 0.792757550 C16 C 0.688237460 0.806544820 0.788341640 C17 C 0.823223370 0.877134000 0.984916610 C18 C 0.644070680 0.793808400 0.842964830 C19 C 0.751227390 0.870395010 0.975458730 C20 C 0.633438020 0.957953410 0.855310110 C21 C 0.943829330 0.897067810 0.940352810 C22 C 0.670168540 1.046408340 0.761486360 C23 C 0.839571630 0.895802520 0.867316930 C24 C 0.769316640 0.889244930 0.857992940 C25 C 0.867821260 0.889864650 0.930984890 C26 C 0.920753430 0.877615300 1.058258000 C27 C 0.556233090 1.254527950 0.752281790 C28 C 0.603736860 0.519861890 0.696967140 C29 C 0.966457280 0.889865460 1.008564440 N1 N 0.524590820 1.161621960 0.843487340 N2 N 0.562425060 0.576779270 0.799466240 N3 N 0.851171810 0.871324660 1.047516180 H1 H 0.614852190 0.860834520 0.935393910 H2 H 0.493423570 1.151759900 0.882529970 H3 H 0.568258820 0.708593770 0.889417130 H4 H 0.531157770 0.568433270 0.838621520 H5 H 0.722897130 0.750171580 0.695928690 H6 H 0.548723660 1.010386030 0.912125000 H7 H 0.764291630 0.904069790 0.750688340 H8 H 0.717256810 0.860579400 1.017413410 H9 H 0.702928150 1.058850490 0.719163730 H10 H 0.875281000 0.905616320 0.826836310 H11 H 0.819164410 0.862215890 1.086034760 H12 H 1.021212520 0.894590110 1.018654470 H13 H 0.602926750 0.467908620 0.659324330 H14 H 0.548158380 1.315089940 0.723118590 H15 H 0.528315570 0.455653530 0.758500320 H16 H 0.474853720 1.282536440 0.820761380 H17 H 0.936591190 0.872111070 1.109229550 O1 O 0.648840980 1.205737100 0.684848080 O2 O 0.983568950 0.908201070 0.893967250 O3 O 0.687615480 0.606278700 0.639722760 #END data_TH1_01318 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 +z,+x,+y 3 +y,+z,+x 4 -x,-y,-z 5 -z,-x,-y 6 -y,-z,-x _cell_length_a 20.4163 _cell_length_b 20.4163 _cell_length_c 20.4163 _cell_angle_alpha 114.2053 _cell_angle_beta 114.2053 _cell_angle_gamma 114.2053 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.495352010 0.994270330 0.596268330 C2 C 0.326219380 1.133621860 0.700196990 C3 C 0.386771010 0.759955700 0.591988190 C4 C 0.392284020 1.039447910 0.559366580 C5 C 0.352358110 1.073560960 0.586994890 C6 C 0.288066800 0.568217870 0.430058960 C7 C 0.469976310 0.929445110 0.670193140 C8 C 0.351371390 0.682856930 0.595594110 C9 C 0.367948220 1.097570660 0.670341160 C10 C 0.371104610 0.737254520 0.508944430 C11 C 0.257419850 1.116822650 0.557350840 C12 C 0.424040130 1.087062890 0.725911860 C13 C 0.605942420 1.077321610 0.693159550 C14 C 0.405007350 0.810955510 0.506332230 C15 C 0.525234190 1.038140870 0.750633620 C16 C 0.463061200 1.053775410 0.699054530 C17 C 0.782975470 1.201838070 0.798033410 C18 C 0.446857970 1.029926290 0.615194390 C19 C 0.684838460 1.126601630 0.702744230 C20 C 0.453765430 0.905664190 0.586347570 C21 C 0.903388200 1.305541500 0.983053530 C22 C 0.436838430 0.857417750 0.672614200 C23 C 0.718068910 1.174654020 0.870009920 C24 C 0.622236310 1.101198440 0.777064600 C25 C 0.800231580 1.226340710 0.882194840 C26 C 0.959991420 1.326123490 0.901671930 C27 C 0.300705030 0.585107490 0.507570060 C28 C 0.269637300 1.141161390 0.636588490 C29 C 0.981735290 1.353293650 0.985576490 N1 N 0.321806670 0.641275180 0.429710180 N2 N 0.297107120 1.083953760 0.532436860 N3 N 0.863979150 1.252822970 0.810251660 H1 H 0.482821450 0.975875660 0.531556250 H2 H 0.310679350 0.625197430 0.370366950 H3 H 0.379817780 1.021114310 0.494912010 H4 H 0.286040260 1.066725980 0.472825250 H5 H 0.434690670 1.106147860 0.789647230 H6 H 0.392542490 0.792667100 0.441889730 H7 H 0.537738700 1.056500170 0.815242980 H8 H 0.672331470 1.108256360 0.638269810 H9 H 0.447727440 0.872502940 0.735427730 H10 H 0.733853920 1.195267120 0.936261300 H11 H 0.851458090 1.235167640 0.749928790 H12 H 1.058481980 1.411574410 1.056828380 H13 H 0.237298190 1.166943490 0.654378130 H14 H 0.273143370 0.525742720 0.505611660 H15 H 0.215649430 1.121955330 0.509260060 H16 H 0.250625110 0.496110280 0.364052110 H17 H 1.017179060 1.360740550 0.902080520 O1 O 0.364284970 0.701170890 0.667308610 O2 O 0.919983230 1.327972500 1.057342790 O3 O 0.338958540 1.154905650 0.772597020 #END data_TH1_01319 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,1/2+y,1/2-z 4 1/2-x,-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,1/2-y,1/2+z 8 1/2+x,+y,1/2-z _cell_length_a 12.8496 _cell_length_b 21.5566 _cell_length_c 20.0061 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.759715360 0.770344250 0.992721100 C2 C 0.533992010 0.571225120 0.862405080 C3 C 0.509292800 0.900869380 1.021772540 C4 C 0.712081830 0.653749520 0.986413210 C5 C 0.656015270 0.606606660 0.953395400 C6 C 0.471459700 0.954616720 1.146148730 C7 C 0.611211730 0.831606070 0.953061580 C8 C 0.421623380 0.945507020 1.028150700 C9 C 0.593464210 0.620551120 0.897630470 C10 C 0.572167680 0.885835990 1.077056390 C11 C 0.608195810 0.499068240 0.944430270 C12 C 0.587556120 0.682316850 0.875178810 C13 C 0.821703690 0.798881170 0.935275280 C14 C 0.655105610 0.843452450 1.070431480 C15 C 0.644646820 0.797339030 0.889766590 C16 C 0.642219250 0.728388710 0.907343720 C17 C 0.972567970 0.837036510 0.877583790 C18 C 0.704755930 0.713757250 0.963284050 C19 C 0.927143400 0.810296520 0.934906170 C20 C 0.673762520 0.816915130 1.008976870 C21 C 0.958273800 0.880087500 0.760798350 C22 C 0.530299740 0.872985050 0.959620390 C23 C 0.803702860 0.839653690 0.823413960 C24 C 0.759233520 0.813560680 0.879318530 C25 C 0.911241190 0.851874970 0.821527100 C26 C 1.124669510 0.875016100 0.820736490 C27 C 0.408099470 0.971071560 1.095031790 C28 C 0.546689150 0.509333960 0.890574610 C29 C 1.070164260 0.890384540 0.765206200 N1 N 0.551303380 0.913349820 1.138157620 N2 N 0.661657290 0.545783120 0.975385410 N3 N 1.078374290 0.849122300 0.875585020 H1 H 0.807947720 0.759028440 1.035881090 H2 H 0.596392390 0.902526200 1.177647540 H3 H 0.760131440 0.642498530 1.029406860 H4 H 0.706457200 0.535911570 1.015298430 H5 H 0.538719580 0.691531850 0.832127970 H6 H 0.703169090 0.832166940 1.113408290 H7 H 0.596480630 0.808638210 0.846675160 H8 H 0.975163180 0.799023370 0.977906830 H9 H 0.480476060 0.885532940 0.918039260 H10 H 0.758640300 0.851617330 0.779459650 H11 H 1.122106840 0.838468150 0.915751990 H12 H 1.109042190 0.910813710 0.722609030 H13 H 0.505376150 0.471391910 0.867183680 H14 H 0.345577970 1.003849480 1.102947590 H15 H 0.618595040 0.453418270 0.966048980 H16 H 0.462616120 0.973115940 1.196167180 H17 H 1.207815580 0.882315690 0.824931080 O1 O 0.365901120 0.959203720 0.980550060 O2 O 0.906120470 0.893375990 0.711428070 O3 O 0.479004480 0.582449180 0.813713040 #END data_TH1_01320 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,1/2+y,1/2-z 4 1/2-x,-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,1/2-y,1/2+z 8 1/2+x,+y,1/2-z _cell_length_a 37.0333 _cell_length_b 14.3066 _cell_length_c 12.6833 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.613395830 0.497898710 0.916251080 C2 C 0.756809550 0.551645380 0.742884980 C3 C 0.563416650 0.350107420 0.658193310 C4 C 0.682730820 0.483196260 0.937155600 C5 C 0.717138830 0.497344120 0.892315490 C6 C 0.526202490 0.183146250 0.690252250 C7 C 0.597825800 0.478829020 0.729540630 C8 C 0.546847210 0.302939180 0.565595310 C9 C 0.720667210 0.536390100 0.790979810 C10 C 0.560499320 0.311782230 0.760043060 C11 C 0.781754900 0.485821190 0.906022040 C12 C 0.689331320 0.561197080 0.734804230 C13 C 0.596898350 0.595524610 0.908492000 C14 C 0.576313670 0.357117250 0.847286620 C15 C 0.619182120 0.570182040 0.728808550 C16 C 0.655727040 0.547435940 0.778441300 C17 C 0.566459890 0.733798910 0.968671810 C18 C 0.652561800 0.508167420 0.880279790 C19 C 0.580363910 0.643842400 0.989031940 C20 C 0.594694180 0.439596780 0.831405150 C21 C 0.554844170 0.868564360 0.845223550 C22 C 0.582372120 0.434486020 0.644482870 C23 C 0.586447720 0.722651310 0.786943940 C24 C 0.600032180 0.634843390 0.806669380 C25 C 0.569403850 0.773757670 0.867630970 C26 C 0.535920250 0.871613960 1.030606020 C27 C 0.528005210 0.216230040 0.590334780 C28 C 0.787029820 0.523013070 0.809033990 C29 C 0.537858940 0.914033130 0.935304970 N1 N 0.541829580 0.228734630 0.773289580 N2 N 0.748024770 0.472979650 0.947399270 N3 N 0.549669790 0.784254330 1.047918320 H1 H 0.610970300 0.467593820 0.994824280 H2 H 0.539775240 0.201438070 0.846235660 H3 H 0.680302660 0.453009690 1.015416720 H4 H 0.745436530 0.445047170 1.019892770 H5 H 0.692961000 0.591083320 0.656984960 H6 H 0.573904680 0.326957080 0.925565820 H7 H 0.621604080 0.600434110 0.650350750 H8 H 0.577950210 0.613633720 1.067286030 H9 H 0.584131380 0.462171220 0.565091340 H10 H 0.588280170 0.755356150 0.710034490 H11 H 0.547592860 0.755526570 1.120156270 H12 H 0.526719720 0.983206860 0.924099000 H13 H 0.814059930 0.532285300 0.778484470 H14 H 0.515361970 0.178533070 0.526297990 H15 H 0.803867170 0.464155630 0.956298710 H16 H 0.512327880 0.118871110 0.710150420 H17 H 0.523408230 0.904290200 1.098431710 O1 O 0.549100020 0.335223860 0.476169640 O2 O 0.557134620 0.904600740 0.757648770 O3 O 0.760449880 0.585565330 0.654626920 #END data_TH1_01321 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,-z _cell_length_a 27.4368 _cell_length_b 12.6671 _cell_length_c 13.7804 _cell_angle_alpha 90.0 _cell_angle_beta 43.4871 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.235271140 0.494697620 0.164889800 C2 C 0.187732300 0.446247700 0.646945690 C3 C 0.070488930 0.291393700 0.292955760 C4 C 0.215854660 0.580436040 0.361468810 C5 C 0.204332980 0.565431950 0.478260940 C6 C -0.024205640 0.360379060 0.288104860 C7 C 0.170646480 0.326874840 0.252317360 C8 C 0.015006420 0.217051100 0.338532410 C9 C 0.199863290 0.463048310 0.523926010 C10 C 0.075458690 0.394444080 0.248191720 C11 C 0.185997470 0.639343610 0.663520020 C12 C 0.207051830 0.375585960 0.451353400 C13 C 0.302551830 0.430246250 0.050947010 C14 C 0.128290150 0.464271120 0.205178490 C15 C 0.227210950 0.304638770 0.247188990 C16 C 0.218296220 0.390079200 0.337346700 C17 C 0.420520280 0.394693670 -0.175779250 C18 C 0.222682530 0.493318710 0.292568880 C19 C 0.362730460 0.464440720 -0.082872590 C20 C 0.175057350 0.430150560 0.207592960 C21 C 0.477489030 0.217397050 -0.229692110 C22 C 0.119049730 0.258829540 0.294256150 C23 C 0.354667530 0.259007710 0.004770300 C24 C 0.298211240 0.326970710 0.095587820 C25 C 0.416885780 0.291648560 -0.132646930 C26 C 0.538721380 0.360782470 -0.403569930 C27 C -0.031886140 0.260347630 0.332284770 C28 C 0.181169400 0.543102440 0.712805310 C29 C 0.538673410 0.260761370 -0.368757710 N1 N 0.027593570 0.426267290 0.247030460 N2 N 0.197221430 0.651351980 0.549908740 N3 N 0.481815500 0.426591670 -0.311079650 H1 H 0.238646640 0.574369630 0.130394660 H2 H 0.031247840 0.500036750 0.214958950 H3 H 0.219218150 0.659781740 0.327076960 H4 H 0.200433620 0.724538660 0.517056670 H5 H 0.203344710 0.297815490 0.489134800 H6 H 0.131672460 0.543637750 0.170810890 H7 H 0.223834790 0.225087460 0.281639530 H8 H 0.366073680 0.543802780 -0.117202290 H9 H 0.113815800 0.179017080 0.329274970 H10 H 0.353537570 0.179200710 0.034752450 H11 H 0.484299930 0.500357670 -0.341719770 H12 H 0.584531020 0.210608620 -0.444300940 H13 H 0.172260410 0.536200910 0.802944310 H14 H -0.073411930 0.210138110 0.364121460 H15 H 0.181268260 0.712161390 0.711046800 H16 H -0.058524980 0.393912640 0.282752140 H17 H 0.583675340 0.394366160 -0.506341440 O1 O 0.009791790 0.126903390 0.377949880 O2 O 0.475344330 0.127234750 -0.194085370 O3 O 0.183652350 0.357614800 0.688409830 #END data_TH1_01322 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 17.4088 _cell_length_b 16.9823 _cell_length_c 19.0244 _cell_angle_alpha 90.0 _cell_angle_beta 88.4338 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.195388580 0.651694270 0.235307380 C2 C 0.452382200 0.568336860 0.408126750 C3 C 0.158126060 0.428927670 0.132741200 C4 C 0.256982010 0.649188440 0.357676630 C5 C 0.320577750 0.628013300 0.397938950 C6 C 0.012751580 0.360323510 0.130437100 C7 C 0.239549450 0.536162940 0.168238630 C8 C 0.149490580 0.352040030 0.096398500 C9 C 0.384981590 0.590934000 0.366206030 C10 C 0.094602820 0.466633740 0.165381820 C11 C 0.381398880 0.623558550 0.509858490 C12 C 0.385105110 0.575205970 0.293578130 C13 C 0.233281000 0.701664550 0.177291310 C14 C 0.103455510 0.539540580 0.199685050 C15 C 0.313720490 0.583209300 0.175389950 C16 C 0.323085720 0.595828030 0.254199860 C17 C 0.251566730 0.813759960 0.101728790 C18 C 0.258773130 0.633040110 0.286717330 C19 C 0.210100190 0.775383570 0.156438860 C20 C 0.175284320 0.573406400 0.200806470 C21 C 0.359875010 0.817292280 0.011099290 C22 C 0.230800080 0.465008190 0.134780120 C23 C 0.337984570 0.702037430 0.091325850 C24 C 0.297579750 0.664491690 0.144711810 C25 C 0.315701040 0.777397990 0.068847930 C26 C 0.268811040 0.926618420 0.026585570 C27 C 0.071414030 0.320987650 0.098046820 C28 C 0.445068610 0.587795620 0.482624150 C29 C 0.330949730 0.894961690 -0.007205750 N1 N 0.023155850 0.430982140 0.163290510 N2 N 0.320613220 0.643399310 0.469425610 N3 N 0.229767410 0.887921400 0.079491780 H1 H 0.145782950 0.680399590 0.260425320 H2 H -0.022217650 0.458066950 0.186679460 H3 H 0.207558550 0.677779800 0.382675500 H4 H 0.274468280 0.669931220 0.492022510 H5 H 0.435540330 0.546592000 0.270733710 H6 H 0.054060990 0.568154770 0.224711740 H7 H 0.363248690 0.554541630 0.150311390 H8 H 0.160683550 0.803957580 0.181466050 H9 H 0.278542220 0.434479270 0.109156170 H10 H 0.387596070 0.675637490 0.064948650 H11 H 0.183859160 0.913828870 0.103092600 H12 H 0.360617730 0.927056160 -0.048871270 H13 H 0.492216590 0.572834750 0.515994100 H14 H 0.061338090 0.265177150 0.072509940 H15 H 0.374932900 0.638480600 0.565059620 H16 H -0.045622510 0.338187470 0.132205730 H17 H 0.246489820 0.984228670 0.013719640 O1 O 0.204172440 0.318223070 0.067647040 O2 O 0.415936540 0.786560540 -0.018243940 O3 O 0.509062690 0.535942510 0.381436760 #END data_TH1_01323 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,+z 3 1/4-x,1/4+y,1/4+z 4 1/4+x,1/4-y,1/4+z 5 +x,1/2+y,1/2+z 6 -x,1/2-y,1/2+z 7 1/4-x,3/4+y,3/4+z 8 1/4+x,3/4-y,3/4+z 9 1/2+x,+y,1/2+z 10 1/2-x,-y,1/2+z 11 3/4-x,1/4+y,3/4+z 12 3/4+x,1/4-y,3/4+z 13 1/2+x,1/2+y,+z 14 1/2-x,1/2-y,+z 15 3/4-x,3/4+y,1/4+z 16 3/4+x,3/4-y,1/4+z _cell_length_a 13.1123 _cell_length_b 40.5965 _cell_length_c 21.6903 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.462573070 0.567416460 0.854758180 C2 C 0.388527900 0.522332050 0.605027190 C3 C 0.326986830 0.664080440 0.844569640 C4 C 0.393266810 0.522564790 0.780900670 C5 C 0.376531840 0.512463040 0.719533350 C6 C 0.185736810 0.685400230 0.931932890 C7 C 0.439422170 0.621551550 0.806562790 C8 C 0.283344210 0.697717100 0.838201210 C9 C 0.405779960 0.532724360 0.669934350 C10 C 0.298041510 0.643309280 0.893489850 C11 C 0.313722830 0.471938200 0.648128960 C12 C 0.452062170 0.563282280 0.682395350 C13 C 0.576864500 0.574712870 0.854394920 C14 C 0.339928620 0.611460620 0.899082470 C15 C 0.517330920 0.605324410 0.763904360 C16 C 0.468451630 0.573182510 0.742260290 C17 C 0.750458070 0.572327360 0.889387380 C18 C 0.438722260 0.552599370 0.791647200 C19 C 0.647307490 0.563234150 0.896294370 C20 C 0.409705750 0.600941040 0.855912150 C21 C 0.889708010 0.602574790 0.832694800 C22 C 0.398463330 0.652629220 0.801179340 C23 C 0.707382330 0.604156680 0.798372550 C24 C 0.606672830 0.595308460 0.805043210 C25 C 0.781151860 0.592821390 0.840447470 C26 C 0.923803260 0.569605230 0.925248460 C27 C 0.210283110 0.706590070 0.886039890 C28 C 0.340003350 0.490228430 0.598379850 C29 C 0.958354220 0.589222160 0.879260220 N1 N 0.227682190 0.654646280 0.936118250 N2 N 0.330979930 0.482407730 0.707128020 N3 N 0.823223540 0.561212760 0.930725720 H1 H 0.439614410 0.551526230 0.892843640 H2 H 0.207081740 0.639742670 0.971085480 H3 H 0.370407080 0.506744900 0.818850150 H4 H 0.310108200 0.467950650 0.742688130 H5 H 0.473680170 0.578308020 0.643204210 H6 H 0.317082510 0.595624130 0.937010740 H7 H 0.540247190 0.621191670 0.725876350 H8 H 0.624412500 0.547408430 0.934227560 H9 H 0.419160040 0.669215050 0.764065490 H10 H 0.733458490 0.619896750 0.761207320 H11 H 0.801090640 0.546551410 0.965709510 H12 H 1.038410540 0.595422220 0.876175650 H13 H 0.325334220 0.481264410 0.552268770 H14 H 0.175766140 0.730761830 0.883988350 H15 H 0.277631150 0.448034450 0.644102100 H16 H 0.131636330 0.691554180 0.967871280 H17 H 0.973643320 0.559456540 0.960252040 O1 O 0.307584730 0.716193470 0.795869110 O2 O 0.917982510 0.620430010 0.790343470 O3 O 0.413454570 0.539650720 0.561154180 #END data_TH1_01324 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 -x,-y,-z 4 +x,-y,1/2+z _cell_length_a 14.8571 _cell_length_b 10.6595 _cell_length_c 19.8312 _cell_angle_alpha 90.0 _cell_angle_beta 61.9477 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.245478970 0.193481850 0.500597030 C2 C 0.229901000 0.013876040 0.781940860 C3 C 0.402906420 0.544244440 0.475741160 C4 C 0.278233870 0.015362590 0.575198160 C5 C 0.273256630 -0.024898820 0.644598540 C6 C 0.573590730 0.608714090 0.339305260 C7 C 0.269189030 0.396032480 0.548766640 C8 C 0.453374330 0.666710750 0.471224310 C9 C 0.235520290 0.055300190 0.708455530 C10 C 0.439995730 0.462147270 0.412787900 C11 C 0.301631030 -0.185858300 0.717480260 C12 C 0.202732670 0.176534330 0.702148330 C13 C 0.135574210 0.234408370 0.526289040 C14 C 0.391526460 0.346256190 0.417708410 C15 C 0.175425470 0.343535070 0.617782250 C16 C 0.207538380 0.215991130 0.634458450 C17 C -0.024531250 0.245518520 0.524201650 C18 C 0.245589660 0.134516010 0.570764780 C19 C 0.075919250 0.199074250 0.493405660 C20 C 0.307208470 0.314455100 0.485122080 C21 C -0.169225160 0.376342140 0.620559550 C22 C 0.316591100 0.509108180 0.543858720 C23 C -0.000600160 0.361172000 0.619941130 C24 C 0.097459800 0.315939840 0.589958060 C25 C -0.063417810 0.326767740 0.587590260 C26 C -0.184228910 0.255323770 0.521054170 C27 C 0.541838840 0.691889090 0.397663570 C28 C 0.266188850 -0.113476980 0.780975780 C29 C -0.226255550 0.333696060 0.581881800 N1 N 0.524955370 0.496979860 0.345829640 N2 N 0.305490330 -0.144142560 0.650971410 N3 N -0.086524150 0.211834270 0.492480390 H1 H 0.274849550 0.130581960 0.451472560 H2 H 0.551362560 0.438093430 0.300855640 H3 H 0.307486900 -0.047259110 0.526251990 H4 H 0.332469650 -0.201367250 0.605206460 H5 H 0.174093750 0.236000560 0.752334040 H6 H 0.420755020 0.283573060 0.368791480 H7 H 0.146107060 0.406342960 0.666830820 H8 H 0.105200230 0.136426330 0.444471180 H9 H 0.289926950 0.574383160 0.591280050 H10 H -0.032789050 0.423864550 0.668690390 H11 H -0.058542150 0.153688510 0.447125720 H12 H -0.303777780 0.366492310 0.603150160 H13 H 0.264105130 -0.149180340 0.832741380 H14 H 0.581953830 0.779529780 0.390723920 H15 H 0.328889880 -0.280678170 0.715680340 H16 H 0.639132440 0.625779850 0.284254080 H17 H -0.225406250 0.222639570 0.491590330 O1 O 0.422213910 0.739563330 0.525484910 O2 O -0.204518960 0.447307700 0.675792310 O3 O 0.197272880 0.082418330 0.838252710 #END data_TH1_01325 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 1/2-x,1/2+y,-z 4 -x,-y,+z _cell_length_a 12.2192 _cell_length_b 18.4404 _cell_length_c 10.8706 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.290746180 0.182126840 0.429289380 C2 C 0.133541690 -0.102129250 0.573790580 C3 C 0.053968300 0.234072810 0.148444050 C4 C 0.231006870 0.093734290 0.601827790 C5 C 0.192778180 0.024018670 0.633316790 C6 C -0.058598850 0.365550530 0.149394900 C7 C 0.186742350 0.154311980 0.242191110 C8 C -0.026494180 0.248362220 0.048722730 C9 C 0.173844200 -0.028430740 0.541692080 C10 C 0.073364150 0.285502800 0.241596260 C11 C 0.136145610 -0.061035880 0.788470750 C12 C 0.193593350 -0.010364520 0.417894850 C13 C 0.393637630 0.164309840 0.355406300 C14 C 0.149864370 0.271383560 0.335700940 C15 C 0.256385510 0.086162810 0.258189730 C16 C 0.230900830 0.057651480 0.386990150 C17 C 0.582685750 0.171526140 0.296306470 C18 C 0.249590010 0.109819140 0.479901860 C19 C 0.495905230 0.193945000 0.372872680 C20 C 0.205452520 0.206424250 0.335186020 C21 C 0.656141050 0.095590150 0.122072030 C22 C 0.112050140 0.168187210 0.150413760 C23 C 0.459826940 0.090353570 0.187786320 C24 C 0.375030630 0.112172500 0.262424010 C25 C 0.565259200 0.119650200 0.203374900 C26 C 0.772302040 0.179621340 0.238636110 C27 C -0.081084100 0.318458330 0.057180000 C28 C 0.116301010 -0.113923040 0.704938490 C29 C 0.761080790 0.130002340 0.147641520 N1 N 0.016078770 0.350291300 0.239417220 N2 N 0.173244850 0.006088210 0.755064740 N3 N 0.686527430 0.200267700 0.311422940 H1 H 0.305145120 0.222355510 0.501013400 H2 H 0.030087610 0.387013580 0.306160550 H3 H 0.245356680 0.133821840 0.673241100 H4 H 0.186842480 0.043702600 0.820472540 H5 H 0.178206660 -0.051940660 0.349554270 H6 H 0.164233340 0.311438210 0.407162600 H7 H 0.241999770 0.045996610 0.186573720 H8 H 0.510218340 0.234018240 0.444318390 H9 H 0.095255430 0.129729730 0.077397080 H10 H 0.449088740 0.050537250 0.115425800 H11 H 0.698810620 0.237379780 0.377975090 H12 H 0.830525170 0.114799820 0.091601240 H13 H 0.086971360 -0.166490370 0.734268290 H14 H -0.140622740 0.332111780 -0.012701630 H15 H 0.123834540 -0.068792790 0.886266440 H16 H -0.098317980 0.417862150 0.157196980 H17 H 0.849595870 0.205758080 0.258991100 O1 O -0.044579390 0.204205720 -0.033291990 O2 O 0.642594220 0.050441540 0.040507260 O3 O 0.116504040 -0.148599820 0.495244970 #END data_TH1_01326 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 35.622 _cell_length_b 10.8736 _cell_length_c 22.0744 _cell_angle_alpha 90.0 _cell_angle_beta 55.6734 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.104854400 0.715640910 0.033792640 C2 C 0.278932390 0.884707140 -0.215554630 C3 C 0.145068370 0.365868120 0.072250120 C4 C 0.165923320 0.886752220 -0.027921610 C5 C 0.208405070 0.924543960 -0.089564740 C6 C 0.121911860 0.299055990 0.211266710 C7 C 0.142563940 0.514858310 -0.006559710 C8 C 0.160063990 0.243828070 0.081510730 C9 C 0.234091010 0.845858720 -0.150241550 C10 C 0.119729250 0.446416630 0.132063240 C11 C 0.266598980 1.079075700 -0.150289910 C12 C 0.216793680 0.728645440 -0.148606820 C13 C 0.079654860 0.679561070 -0.001116970 C14 C 0.105682300 0.561917430 0.122651450 C15 C 0.151666330 0.568458130 -0.077652470 C16 C 0.175339090 0.691603330 -0.088488840 C17 C 0.018299260 0.675598810 -0.017010630 C18 C 0.149885380 0.771521030 -0.027918060 C19 C 0.036769690 0.717628330 0.021367420 C20 C 0.117130310 0.594876250 0.053964520 C21 C 0.024124480 0.551021170 -0.118298760 C22 C 0.156243130 0.402161580 0.002729920 C23 C 0.086988100 0.558669070 -0.099067040 C24 C 0.105068820 0.599591540 -0.061673150 C25 C 0.043248740 0.595946500 -0.077404250 C26 C -0.043564830 0.672926220 -0.031921250 C27 C 0.146326480 0.217346340 0.156092730 C28 C 0.292980580 1.007961890 -0.210374920 C29 C -0.021390470 0.596296600 -0.090396930 N1 N 0.108784610 0.410447620 0.200412070 N2 N 0.225519870 1.039828930 -0.091323570 N3 N -0.024738210 0.712118390 0.004186430 H1 H 0.085232090 0.777337400 0.080511280 H2 H 0.090650760 0.468226760 0.243133410 H3 H 0.146367720 0.948176340 0.018626120 H4 H 0.207084650 1.095976640 -0.047845650 H5 H 0.237391780 0.670253390 -0.196171730 H6 H 0.086136590 0.623402010 0.169170830 H7 H 0.171260820 0.506851600 -0.124298160 H8 H 0.017232200 0.779076630 0.067907970 H9 H 0.175778650 0.338067710 -0.042193560 H10 H 0.105319150 0.497306750 -0.145766000 H11 H -0.042530130 0.769114520 0.047415740 H12 H -0.037203360 0.566913360 -0.117804620 H13 H 0.325325280 1.041638870 -0.256160210 H14 H 0.156204080 0.129939150 0.166430920 H15 H 0.276462980 1.170863060 -0.145453240 H16 H 0.111397780 0.281007430 0.267013240 H17 H -0.077386710 0.707512210 -0.010415030 O1 O 0.182188900 0.172317850 0.030040830 O2 O 0.045334340 0.481510990 -0.171078300 O3 O 0.301844890 0.817427940 -0.268984830 #END data_TH1_01327 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,1/2+y,1/2-z 4 1/2-x,-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,1/2-y,1/2+z 8 1/2+x,+y,1/2-z _cell_length_a 26.1963 _cell_length_b 20.1686 _cell_length_c 10.3583 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.418441970 0.556144300 0.380791510 C2 C 0.414266330 0.576447200 -0.177596750 C3 C 0.267474880 0.628548840 0.469083180 C4 C 0.432410570 0.501408040 0.157386890 C5 C 0.430909820 0.508276160 0.021975790 C6 C 0.201692950 0.558209360 0.630284640 C7 C 0.349293510 0.637611540 0.363032890 C8 C 0.215976620 0.656475590 0.495349120 C9 C 0.415991310 0.568616170 -0.034917030 C10 C 0.282968650 0.567975340 0.524017180 C11 C 0.443019370 0.460795170 -0.188782330 C12 C 0.402547320 0.622161520 0.045276180 C13 C 0.452898620 0.613887730 0.419725890 C14 C 0.331895690 0.541963120 0.498461190 C15 C 0.390727330 0.668198080 0.278041600 C16 C 0.403987510 0.615547810 0.177455640 C17 C 0.522546380 0.668541270 0.526479960 C18 C 0.419042230 0.554682030 0.233352200 C19 C 0.494668740 0.610289200 0.500132470 C20 C 0.364377790 0.576732340 0.418821320 C21 C 0.537083640 0.791256500 0.498624770 C22 C 0.301526320 0.662925510 0.388088480 C23 C 0.465119080 0.731590310 0.389752700 C24 C 0.437863400 0.674787380 0.363934330 C25 C 0.507981090 0.729501460 0.471544020 C26 C 0.592533620 0.722272770 0.634323890 C27 C 0.184433590 0.616140190 0.580591790 C28 C 0.429036420 0.517401390 -0.249604110 C29 C 0.580575140 0.782425310 0.584672210 N1 N 0.249374440 0.534256560 0.603682340 N2 N 0.444107170 0.455664130 -0.057189280 N3 N 0.564740710 0.666638830 0.606944780 H1 H 0.430057570 0.509170800 0.423863460 H2 H 0.260540680 0.490923860 0.642887300 H3 H 0.443976830 0.454627010 0.200329360 H4 H 0.454767210 0.412534080 -0.016273320 H5 H 0.391229280 0.667938190 -0.001500310 H6 H 0.343482170 0.495175650 0.541342470 H7 H 0.379125360 0.715098760 0.235034130 H8 H 0.506226530 0.563492930 0.543026560 H9 H 0.288450020 0.709418710 0.347307580 H10 H 0.454893030 0.779278150 0.348993590 H11 H 0.575093810 0.622966680 0.646149150 H12 H 0.603314600 0.825525630 0.608177430 H13 H 0.428560920 0.519902860 -0.353897650 H14 H 0.146504480 0.633769500 0.603455870 H15 H 0.454118480 0.416441400 -0.240638610 H16 H 0.178815800 0.527576830 0.693769970 H17 H 0.624693720 0.714748020 0.698397160 O1 O 0.201752190 0.709201740 0.448346680 O2 O 0.524984870 0.844886930 0.451694420 O3 O 0.401347620 0.628642410 -0.229046670 #END data_TH1_01328 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,+y,1/2-z 4 1/2-x,1/2-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,-y,1/2+z 8 1/2+x,1/2+y,1/2-z _cell_length_a 14.2021 _cell_length_b 10.3691 _cell_length_c 35.4024 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.566659660 0.317533350 0.122296260 C2 C 0.485659820 0.865718070 0.122675200 C3 C 0.758598530 0.297714480 0.216557930 C4 C 0.443912210 0.502249700 0.122042610 C5 C 0.427066520 0.636257800 0.122150100 C6 C 0.733362760 0.119734770 0.274693550 C7 C 0.706184780 0.388753300 0.157382710 C8 C 0.827529350 0.296284300 0.248172110 C9 C 0.502557930 0.724190320 0.122561040 C10 C 0.682112310 0.211439580 0.215783150 C11 C 0.317259690 0.812812650 0.121961710 C12 C 0.595333980 0.676545400 0.122868000 C13 C 0.631396790 0.302592650 0.088114350 C14 C 0.617183830 0.213638750 0.185660270 C15 C 0.707426000 0.478037420 0.123062220 C16 C 0.611908880 0.545785710 0.122765220 C17 C 0.686757430 0.214168520 0.029487700 C18 C 0.535463210 0.458521110 0.122348620 C19 C 0.620339350 0.215494720 0.059088090 C20 C 0.629684660 0.301580370 0.156947650 C21 C 0.833739820 0.299962160 -0.001519040 C22 C 0.769488260 0.386463760 0.186805150 C23 C 0.772649610 0.388341260 0.059596510 C24 C 0.707896970 0.389769580 0.088511290 C25 C 0.763255420 0.300463520 0.029541050 C26 C 0.740948670 0.124167430 -0.029224350 C27 C 0.808366260 0.199973080 0.277155090 C28 C 0.386609500 0.902468000 0.122350020 C29 C 0.816047860 0.204477220 -0.030884180 N1 N 0.671577430 0.124213550 0.245103560 N2 N 0.335841510 0.683430210 0.121857770 N3 N 0.677700110 0.127787560 -0.000125550 H1 H 0.507650780 0.250250980 0.121976930 H2 H 0.616799130 0.062568930 0.244491220 H3 H 0.385155290 0.435198150 0.121725760 H4 H 0.281932420 0.620337750 0.121566080 H5 H 0.651895010 0.746732700 0.123185490 H6 H 0.558395760 0.146638980 0.185330300 H7 H 0.766345270 0.545218520 0.123384150 H8 H 0.561557520 0.148483630 0.058779870 H9 H 0.829095300 0.451577880 0.188234250 H10 H 0.832308120 0.453494170 0.058809560 H11 H 0.622910000 0.066127140 -0.000105930 H12 H 0.864857280 0.199236070 -0.054284360 H13 H 0.369634660 1.004148440 0.122424280 H14 H 0.855989980 0.194055410 0.300931530 H15 H 0.243292230 0.838268500 0.121711040 H16 H 0.717991540 0.047591120 0.295944830 H17 H 0.726655660 0.052631960 -0.050770910 O1 O 0.894658290 0.370738540 0.249366580 O2 O 0.900935520 0.374398320 -0.001979590 O3 O 0.550529240 0.943935580 0.123043980 #END data_TH1_01329 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,+y,1/2-z 4 1/2-x,1/2-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,-y,1/2+z 8 1/2+x,1/2+y,1/2-z _cell_length_a 21.8562 _cell_length_b 16.5648 _cell_length_c 17.5906 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.311974160 0.617509740 0.175657650 C2 C 0.425846080 0.910508560 0.287686910 C3 C 0.401324850 0.598029650 -0.042239100 C4 C 0.369785730 0.692439560 0.283078210 C5 C 0.397025000 0.764800450 0.308305060 C6 C 0.457347580 0.455036360 -0.088439430 C7 C 0.344801760 0.672361140 0.052747620 C8 C 0.431255360 0.595627870 -0.118121300 C9 C 0.397264310 0.833862870 0.261693780 C10 C 0.401071800 0.529883070 0.005552030 C11 C 0.450785090 0.838279390 0.405473130 C12 C 0.369901490 0.829774950 0.189380750 C13 C 0.247564060 0.645730400 0.154896250 C14 C 0.372543080 0.532839070 0.077390810 C15 C 0.311811490 0.744308410 0.088405780 C16 C 0.343296700 0.759201460 0.164663720 C17 C 0.137703250 0.644191890 0.153615790 C18 C 0.343366580 0.690284370 0.212038170 C19 C 0.193606620 0.610503300 0.177988270 C20 C 0.344873130 0.603493810 0.100185530 C21 C 0.078270180 0.748843330 0.080341220 C22 C 0.372666370 0.669363910 -0.017350790 C23 C 0.192834360 0.747423130 0.083761010 C24 C 0.247439620 0.714622850 0.107489610 C25 C 0.136939370 0.712785030 0.106403510 C26 C 0.027689430 0.641508000 0.153100550 C27 C 0.459229750 0.518345950 -0.137110770 C28 C 0.452580880 0.906795050 0.363511100 C29 C 0.023748590 0.707350990 0.107711010 N1 N 0.429313730 0.459768540 -0.019094670 N2 N 0.424000710 0.768999710 0.379433080 N3 N 0.082624930 0.610230020 0.175800680 H1 H 0.312044930 0.564355310 0.212232040 H2 H 0.429076770 0.411079860 0.015193300 H3 H 0.369847840 0.639479100 0.319490020 H4 H 0.423779740 0.719509470 0.412687990 H5 H 0.370851260 0.883976210 0.154869970 H6 H 0.372602320 0.479908260 0.113840930 H7 H 0.311745340 0.797380800 0.051884510 H8 H 0.193693240 0.557554580 0.214415110 H9 H 0.373655130 0.720763790 -0.055471890 H10 H 0.190692170 0.800185420 0.047404540 H11 H 0.083279420 0.561150810 0.209582880 H12 H -0.020408490 0.730653890 0.090720720 H13 H 0.474116350 0.960648770 0.385705060 H14 H 0.481771430 0.512707770 -0.191587820 H15 H 0.470389170 0.834373770 0.461908530 H16 H 0.477867500 0.397165890 -0.101552610 H17 H -0.012300170 0.609889860 0.173992330 O1 O 0.431980860 0.654405130 -0.160606660 O2 O 0.076643170 0.808618280 0.039148580 O3 O 0.426541070 0.971364530 0.247880590 #END data_TH1_01330 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 14.4756 _cell_length_b 18.6866 _cell_length_c 22.797 _cell_angle_alpha 90.0 _cell_angle_beta 72.6459 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.354541820 1.338341800 0.301881120 C2 C 0.056825950 1.218221380 0.508151550 C3 C 0.362317300 1.554083940 0.367576000 C4 C 0.298583670 1.238004640 0.383134170 C5 C 0.224433980 1.210496670 0.433198010 C6 C 0.535971190 1.618820970 0.367222850 C7 C 0.277375940 1.451031880 0.345715950 C8 C 0.359593300 1.628614460 0.390890810 C9 C 0.135554010 1.246715930 0.455391360 C10 C 0.450317080 1.516671740 0.345725470 C11 C 0.167476650 1.119330860 0.509960570 C12 C 0.121583210 1.310920610 0.426908740 C13 C 0.302366240 1.346648760 0.253076460 C14 C 0.452048280 1.446017920 0.323713380 C15 C 0.190931210 1.406320400 0.342029320 C16 C 0.193872970 1.337849590 0.378043150 C17 C 0.277443390 1.334225120 0.154046210 C18 C 0.282785340 1.300944760 0.356203660 C19 C 0.334594130 1.322060210 0.193484090 C20 C 0.366240910 1.414063100 0.323897060 C21 C 0.127886070 1.384069720 0.133992930 C22 C 0.275825720 1.519989080 0.367180380 C23 C 0.157778190 1.395400190 0.236301840 C24 C 0.213464240 1.383579220 0.274857480 C25 C 0.188771220 1.370925680 0.175158640 C26 C 0.253957310 1.321189380 0.054514030 C27 C 0.453896220 1.657755220 0.388847250 C28 C 0.080396600 1.151480380 0.533526430 C29 C 0.168054400 1.356081590 0.071902820 N1 N 0.535316540 1.550363830 0.346173650 N2 N 0.237981230 1.147333380 0.461329840 N3 N 0.307762470 1.310208480 0.093850050 H1 H 0.423128250 1.309847040 0.285053130 H2 H 0.598200170 1.523494300 0.330516850 H3 H 0.366912860 1.209639870 0.366359020 H4 H 0.301636120 1.121508870 0.445376520 H5 H 0.052361090 1.337517110 0.445082630 H6 H 0.520348420 1.417614130 0.306947160 H7 H 0.122451190 1.434774810 0.358835260 H8 H 0.402918010 1.293683310 0.176735450 H9 H 0.209295020 1.550235530 0.384302850 H10 H 0.089188970 1.423473220 0.251146970 H11 H 0.371234710 1.283961160 0.078840640 H12 H 0.127175780 1.363930470 0.039700090 H13 H 0.026091710 1.127988210 0.572038820 H14 H 0.456790840 1.711798350 0.405190880 H15 H 0.186289660 1.069737030 0.528192400 H16 H 0.606670290 1.639560050 0.365348260 H17 H 0.284948260 1.300024120 0.008596680 O1 O 0.283602010 1.662122250 0.410146950 O2 O 0.050373000 1.415977950 0.151527870 O3 O -0.021162840 1.249020510 0.528186460 #END data_TH1_01331 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,1/2+y,1/2-z 4 1/2-x,-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,1/2-y,1/2+z 8 1/2+x,+y,1/2-z _cell_length_a 13.4879 _cell_length_b 18.1296 _cell_length_c 22.959 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.992768070 0.698590970 0.192306830 C2 C 0.918613650 0.432829390 0.325981370 C3 C 0.707422290 0.725072060 0.110056670 C4 C 0.998401280 0.629848580 0.291138500 C5 C 0.979318200 0.564238680 0.322151880 C6 C 0.605873000 0.858898180 0.113882470 C7 C 0.851264850 0.652739190 0.135833040 C8 C 0.609366680 0.730247440 0.080733140 C9 C 0.939046820 0.502317340 0.293731750 C10 C 0.748590170 0.786128460 0.139190960 C11 C 0.982232690 0.496909810 0.412388290 C12 C 0.917995290 0.506723900 0.233800060 C13 C 1.058426130 0.670827150 0.142720520 C14 C 0.841636630 0.780598540 0.166841250 C15 C 0.918297520 0.584920120 0.138758300 C16 C 0.936567870 0.570714350 0.203461420 C17 C 1.199632770 0.668000820 0.079054520 C18 C 0.977029920 0.632496720 0.232525690 C19 C 1.148082140 0.700339820 0.125984120 C20 C 0.891772220 0.714474660 0.164937020 C21 C 1.213898700 0.571914270 0.000144400 C22 C 0.760443240 0.658239200 0.108868110 C23 C 1.068430660 0.577572800 0.067813160 C24 C 1.018010700 0.609065960 0.113605300 C25 C 1.160211830 0.606483400 0.049692380 C26 C 1.341694010 0.666195840 0.015769750 C27 C 0.562148930 0.802341980 0.085143270 C28 C 0.943617490 0.435436380 0.387705550 C29 C 1.307948450 0.607022130 -0.014294090 N1 N 0.696236650 0.851825800 0.140288610 N2 N 0.999936560 0.559743900 0.381136500 N3 N 1.289965150 0.696336720 0.061120810 H1 H 1.023981540 0.746242320 0.214754870 H2 H 0.725834270 0.895443160 0.161159390 H3 H 1.029488910 0.677326400 0.313481990 H4 H 1.028744060 0.604118470 0.401384220 H5 H 0.887026110 0.458106900 0.213199200 H6 H 0.872756490 0.828048270 0.189206550 H7 H 0.887123800 0.537342570 0.116345450 H8 H 1.179149250 0.747807550 0.148350850 H9 H 0.726734610 0.612267880 0.086080150 H10 H 1.040087390 0.530193870 0.044313000 H11 H 1.318032650 0.740357320 0.082192310 H12 H 1.350603790 0.584443010 -0.049977670 H13 H 0.930460020 0.386573930 0.413603060 H14 H 0.490584590 0.809671510 0.064695980 H15 H 1.001280730 0.499881050 0.458160990 H16 H 0.571935900 0.912841060 0.117617410 H17 H 1.411375280 0.693008400 0.005680230 O1 O 0.572211590 0.677635590 0.055120370 O2 O 1.180750290 0.518269290 -0.026023770 O3 O 0.883493410 0.378254300 0.301990660 #END data_TH1_01332 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 34.7097 _cell_length_b 11.5403 _cell_length_c 23.2415 _cell_angle_alpha 90.0 _cell_angle_beta 133.3711 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.097923920 0.314308610 0.437413160 C2 C 0.144835570 0.786370830 0.416753150 C3 C 0.037005980 0.376344900 0.545607090 C4 C 0.088829660 0.479517380 0.353314190 C5 C 0.101065040 0.594729510 0.350650480 C6 C -0.059516890 0.283451700 0.482353350 C7 C 0.103197750 0.399590590 0.539305910 C8 C 0.018440110 0.401276340 0.586014870 C9 C 0.131677300 0.664754050 0.418843390 C10 C 0.006760040 0.307442780 0.476921050 C11 C 0.094305770 0.752178380 0.276330410 C12 C 0.149969560 0.618205390 0.489924660 C13 C 0.152903780 0.263826970 0.505178420 C14 C 0.024754550 0.284347460 0.439096400 C15 C 0.154571230 0.441937820 0.564285390 C16 C 0.138064840 0.505778720 0.492634210 C17 C 0.224531860 0.127641020 0.571137010 C18 C 0.107289680 0.436381770 0.423726050 C19 C 0.172712390 0.162188840 0.503108060 C20 C 0.072441030 0.330257280 0.470370120 C21 C 0.310317390 0.160306950 0.712281430 C22 C 0.085573290 0.422036410 0.576146030 C23 C 0.234274000 0.299274560 0.640472440 C24 C 0.183705230 0.333126460 0.574133030 C25 C 0.255620690 0.195855370 0.640183650 C26 C 0.295750470 -0.009889470 0.636059860 C27 C -0.032380370 0.348967750 0.548524310 C28 C 0.123530040 0.824065080 0.339701150 C29 C 0.327704240 0.051658780 0.704310340 N1 N -0.041019930 0.262600440 0.447004400 N2 N 0.083108300 0.640784750 0.280779640 N3 N 0.245642810 0.025903210 0.571030190 H1 H 0.074175510 0.260808960 0.384227830 H2 H -0.062596840 0.213320300 0.397852170 H3 H 0.065174290 0.426199200 0.300350770 H4 H 0.061208160 0.590527030 0.232056980 H5 H 0.173435020 0.674340640 0.541367180 H6 H 0.001112620 0.231062680 0.386118370 H7 H 0.178280100 0.495360020 0.617388540 H8 H 0.149045470 0.108915210 0.450123610 H9 H 0.107920260 0.474734440 0.629099870 H10 H 0.259211240 0.349839430 0.694544460 H11 H 0.223327360 -0.022772810 0.521561010 H12 H 0.367161290 0.021034370 0.754750140 H13 H 0.131708990 0.911762860 0.334287080 H14 H -0.048071550 0.363888520 0.575098890 H15 H 0.078154930 0.778629180 0.218630690 H16 H -0.097322240 0.243890530 0.453669030 H17 H 0.307974650 -0.090773380 0.629027300 O1 O 0.044229740 0.461174670 0.645944500 O2 O 0.338043120 0.218570210 0.773065210 O3 O 0.171456200 0.848817750 0.475562220 #END data_TH1_01333 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,+z 3 1/4-x,1/4+y,1/4+z 4 1/4+x,1/4-y,1/4+z 5 +x,1/2+y,1/2+z 6 -x,1/2-y,1/2+z 7 1/4-x,3/4+y,3/4+z 8 1/4+x,3/4-y,3/4+z 9 1/2+x,+y,1/2+z 10 1/2-x,-y,1/2+z 11 3/4-x,1/4+y,3/4+z 12 3/4+x,1/4-y,3/4+z 13 1/2+x,1/2+y,+z 14 1/2-x,1/2-y,+z 15 3/4-x,3/4+y,1/4+z 16 3/4+x,3/4-y,1/4+z _cell_length_a 52.4827 _cell_length_b 25.294 _cell_length_c 11.3117 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.625528580 0.309936320 0.347087810 C2 C 0.623976690 0.322096700 0.859012340 C3 C 0.688806150 0.413742800 0.273864880 C4 C 0.624930420 0.262138010 0.549549940 C5 C 0.624555430 0.266717520 0.673766370 C6 C 0.728699350 0.382705690 0.126721590 C7 C 0.648670950 0.393641070 0.368195240 C8 C 0.710001280 0.451570100 0.252504900 C9 C 0.624373990 0.316774860 0.728106110 C10 C 0.688738170 0.363308800 0.221290630 C11 C 0.624005840 0.225118400 0.864924380 C12 C 0.624574680 0.362330490 0.656699070 C13 C 0.602405490 0.343053810 0.311807130 C14 C 0.668538400 0.327759730 0.242149480 C15 C 0.625202440 0.402921850 0.445342180 C16 C 0.624941740 0.357936800 0.535450590 C17 C 0.563077100 0.363153980 0.213055000 C18 C 0.625118790 0.307429090 0.482003030 C19 C 0.583162220 0.327654490 0.236555870 C20 C 0.648835340 0.343112870 0.314845210 C21 C 0.541578160 0.451356330 0.241489530 C22 C 0.668401740 0.428286390 0.347732050 C23 C 0.582596220 0.428176400 0.342124290 C24 C 0.602215390 0.393581840 0.365158800 C25 C 0.562658430 0.413584990 0.265607770 C26 C 0.523698990 0.382455470 0.113266580 C27 C 0.729929360 0.431741720 0.174487950 C28 C 0.623814660 0.272013310 0.922721000 C29 C 0.522149000 0.431485390 0.160862800 N1 N 0.708844840 0.349107390 0.148642400 N2 N 0.624363340 0.221956840 0.744267630 N3 N 0.543431570 0.348906130 0.137782740 H1 H 0.625666480 0.270957120 0.305900380 H2 H 0.708756890 0.313001180 0.111114620 H3 H 0.625068680 0.223319470 0.508488300 H4 H 0.624495180 0.186179830 0.705197830 H5 H 0.624429810 0.400276730 0.701233160 H6 H 0.668667720 0.288929370 0.201142950 H7 H 0.625066810 0.441842000 0.486468040 H8 H 0.583306230 0.288826700 0.195538400 H9 H 0.669018900 0.467386150 0.386862270 H10 H 0.581718580 0.467272910 0.381163340 H11 H 0.543769920 0.312801920 0.100275850 H12 H 0.506293040 0.457109830 0.139724950 H13 H 0.623533210 0.273208620 1.018288560 H14 H 0.745895200 0.457401760 0.155451490 H15 H 0.623886670 0.187513930 0.910735530 H16 H 0.743319250 0.367292880 0.068578310 H17 H 0.509450690 0.367011200 0.053211180 O1 O 0.710412460 0.495712470 0.297549340 O2 O 0.540873070 0.495506830 0.286415240 O3 O 0.623821830 0.365383360 0.908065280 #END data_TH1_01334 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,+z 3 1/4-x,1/4+y,1/4+z 4 1/4+x,1/4-y,1/4+z 5 +x,1/2+y,1/2+z 6 -x,1/2-y,1/2+z 7 1/4-x,3/4+y,3/4+z 8 1/4+x,3/4-y,3/4+z 9 1/2+x,+y,1/2+z 10 1/2-x,-y,1/2+z 11 3/4-x,1/4+y,3/4+z 12 3/4+x,1/4-y,3/4+z 13 1/2+x,1/2+y,+z 14 1/2-x,1/2-y,+z 15 3/4-x,3/4+y,1/4+z 16 3/4+x,3/4-y,1/4+z _cell_length_a 35.8122 _cell_length_b 10.4046 _cell_length_c 33.9179 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.579180680 0.592857550 0.754485300 C2 C 0.548943740 0.342253740 0.605129420 C3 C 0.478880820 0.819284660 0.766159900 C4 C 0.575227910 0.383477450 0.713402240 C5 C 0.567640280 0.326082580 0.676605620 C6 C 0.436397590 0.814427820 0.835007680 C7 C 0.532659950 0.745637670 0.729601000 C8 C 0.444629400 0.899821950 0.768131570 C9 C 0.557012680 0.401699690 0.644078080 C10 C 0.489810650 0.742044500 0.798213290 C11 C 0.563348190 0.135785010 0.636616110 C12 C 0.554042170 0.535698880 0.648755670 C13 C 0.608694100 0.692581240 0.743453900 C14 C 0.522346980 0.666069620 0.796020980 C15 C 0.559584120 0.734769700 0.694825790 C16 C 0.561435400 0.591882020 0.684647430 C17 C 0.666732320 0.807219190 0.748013050 C18 C 0.572084630 0.514840630 0.717075130 C19 C 0.642550370 0.710349280 0.761913630 C20 C 0.543324240 0.668506720 0.762002860 C21 C 0.681756600 0.987149890 0.700844050 C22 C 0.500896250 0.819732200 0.731794220 C23 C 0.621703930 0.864218150 0.697512850 C24 C 0.598065830 0.769723440 0.711040870 C25 C 0.656487420 0.884701070 0.715763130 C26 C 0.725024100 0.920767740 0.753116960 C27 C 0.424336830 0.890773540 0.805275860 C28 C 0.553010450 0.202909230 0.604189200 C29 C 0.716877060 0.998543130 0.722272090 N1 N 0.468088200 0.741799560 0.831993260 N2 N 0.570531500 0.194235220 0.671915680 N3 N 0.700978860 0.827607340 0.765916860 H1 H 0.587393790 0.533367640 0.779494720 H2 H 0.475961500 0.686461770 0.854892920 H3 H 0.583408490 0.324256070 0.738321380 H4 H 0.578138070 0.140314560 0.695230220 H5 H 0.545796680 0.591217330 0.623151390 H6 H 0.530538650 0.606798010 0.820924860 H7 H 0.551380480 0.794168030 0.669854900 H8 H 0.650721690 0.651081840 0.786825860 H9 H 0.491727550 0.880220510 0.707640420 H10 H 0.614639610 0.925475110 0.672760440 H11 H 0.708252170 0.772055360 0.788988310 H12 H 0.736487810 1.071383470 0.712848780 H13 H 0.547518160 0.153869050 0.576677810 H14 H 0.399144380 0.947093220 0.808561770 H15 H 0.566518940 0.032253170 0.636482610 H16 H 0.421696610 0.806465180 0.862810190 H17 H 0.750968020 0.927797210 0.769391240 O1 O 0.434627370 0.967780790 0.740498210 O2 O 0.673327430 1.055732250 0.672774370 O3 O 0.539627610 0.406526290 0.576419810 #END data_TH1_01335 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,1/2+z 3 1/2-x,+y,1/2+z 4 1/2+x,-y,+z _cell_length_a 11.2423 _cell_length_b 18.558 _cell_length_c 12.4007 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.221221420 0.320885870 0.671834110 C2 C 0.390637850 0.044912390 0.828536800 C3 C 0.090559880 0.411691770 0.969346660 C4 C 0.390356780 0.226498850 0.684278800 C5 C 0.428305960 0.159080680 0.723842810 C6 C 0.156897560 0.549342590 1.036255600 C7 C 0.102938950 0.315971340 0.837847960 C8 C 0.042069960 0.439577680 1.072813020 C9 C 0.351610310 0.116103030 0.786382220 C10 C 0.168271320 0.453521790 0.906099840 C11 C 0.581169230 0.068993970 0.738973240 C12 C 0.236241320 0.141339760 0.809005500 C13 C 0.107378340 0.300588000 0.611825330 C14 C 0.213701800 0.426539570 0.808113200 C15 C 0.077744590 0.242485110 0.787253650 C16 C 0.199052190 0.207126990 0.770462430 C17 C -0.030727170 0.296692900 0.464212100 C18 C 0.276955760 0.249753630 0.707745760 C19 C 0.078499760 0.319986510 0.507887910 C20 C 0.180899780 0.358535930 0.775096420 C21 C -0.224626200 0.229370100 0.480553040 C22 C 0.058681610 0.342395930 0.933459690 C23 C -0.077186830 0.235300830 0.631724760 C24 C 0.029378330 0.257989600 0.674487290 C25 C -0.109200620 0.254250690 0.525748380 C26 C -0.167755730 0.293505490 0.315367230 C27 C 0.081877840 0.511936280 1.100832240 C28 C 0.511916220 0.025062700 0.799515360 C29 C -0.247168050 0.252624040 0.370169020 N1 N 0.199486080 0.521695500 0.941627190 N2 N 0.541799590 0.134111020 0.701732240 N3 N -0.062476600 0.315263810 0.359947450 H1 H 0.281368460 0.353752470 0.623454950 H2 H 0.255101420 0.551533170 0.896243390 H3 H 0.450240560 0.259254430 0.636089350 H4 H 0.596530350 0.164953450 0.656973300 H5 H 0.179366040 0.106984760 0.857371720 H6 H 0.273615580 0.459257830 0.759897490 H7 H 0.017692250 0.209670520 0.835567020 H8 H 0.138427290 0.352728680 0.459722770 H9 H -0.001306130 0.311551640 0.983986800 H10 H -0.139536420 0.202587790 0.676996100 H11 H -0.006191720 0.345636810 0.316062030 H12 H -0.329724340 0.236274100 0.332666470 H13 H 0.545642410 -0.026145130 0.827784850 H14 H 0.049728030 0.535293580 1.175232500 H15 H 0.671460790 0.055162870 0.716595960 H16 H 0.187436460 0.603149520 1.055728060 H17 H -0.182948530 0.311293510 0.233322510 O1 O -0.025768800 0.403930460 1.129113440 O2 O -0.294268540 0.192351180 0.532923690 O3 O 0.325106740 0.006660000 0.883231550 #END data_TH1_01336 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 21.7776 _cell_length_b 11.4151 _cell_length_c 29.8676 _cell_angle_alpha 90.0 _cell_angle_beta 57.8348 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.007068120 0.636434010 0.345616350 C2 C -0.245215220 0.674240310 0.328450490 C3 C 0.092994600 0.306287680 0.266149160 C4 C -0.069367840 0.758300850 0.319393580 C5 C -0.131302880 0.764160490 0.315826120 C6 C 0.238160520 0.282479030 0.185320270 C7 C -0.004651320 0.428304610 0.331120200 C8 C 0.118908890 0.189859580 0.240506390 C9 C -0.179721640 0.669069050 0.332023160 C10 C 0.140354840 0.402786940 0.250206300 C11 C -0.205012670 0.872019800 0.292340580 C12 C -0.165497970 0.567768510 0.351876310 C13 C -0.026189930 0.605394870 0.403846260 C14 C 0.115195390 0.512785960 0.274805740 C15 C -0.081573970 0.459461150 0.375811990 C16 C -0.105075020 0.561891750 0.355384720 C17 C -0.048193470 0.621718440 0.491387100 C18 C -0.056889510 0.658010620 0.338987050 C19 C -0.012908250 0.661531920 0.438667810 C20 C 0.043477280 0.524498660 0.314734560 C21 C -0.133809950 0.483308210 0.563756850 C22 C 0.020001100 0.321008480 0.307067210 C23 C -0.108751580 0.470512650 0.471751100 C24 C -0.074358660 0.509246280 0.420281050 C25 C -0.096287830 0.526073160 0.508262600 C26 C -0.069424240 0.639631430 0.578778510 C27 C 0.195496870 0.186229310 0.198751660 C28 C -0.253695860 0.783777930 0.307223550 C29 C -0.116263710 0.548232020 0.597543960 N1 N 0.212158270 0.388033260 0.209926450 N2 N -0.145433090 0.863724170 0.296293300 N3 N -0.036028490 0.676215260 0.527405350 H1 H 0.044228180 0.710618410 0.332956130 H2 H 0.245950910 0.457199640 0.198582750 H3 H -0.032338510 0.832172690 0.306785880 H4 H -0.110713050 0.931657090 0.284723960 H5 H -0.203809360 0.496087130 0.364007870 H6 H 0.152189900 0.586703940 0.262208210 H7 H -0.118674940 0.385385620 0.388449010 H8 H 0.024112850 0.735417730 0.426043600 H9 H -0.015072780 0.245019250 0.318423680 H10 H -0.146070950 0.397131370 0.485975670 H11 H -0.001593500 0.744635100 0.515244340 H12 H -0.141820530 0.521378870 0.638401620 H13 H -0.300303820 0.793006220 0.303606700 H14 H 0.217681150 0.103944180 0.178531780 H15 H -0.210409860 0.954023910 0.276495190 H16 H 0.295165290 0.281470260 0.154411830 H17 H -0.055726990 0.688907230 0.603279140 O1 O 0.078459560 0.104670600 0.253833100 O2 O -0.175916610 0.400039370 0.579231680 O3 O -0.288067250 0.592248280 0.342353600 #END data_TH1_01337 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 10.6147 _cell_length_b 17.4359 _cell_length_c 37.4938 _cell_angle_alpha 90.0 _cell_angle_beta 125.1863 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.280951680 1.099956670 0.636428020 C2 C 0.162388180 1.346610920 0.717165970 C3 C 0.524594330 1.225293210 0.594551920 C4 C 0.294043150 1.152288600 0.703139550 C5 C 0.263428330 1.213540580 0.721654700 C6 C 0.807020230 1.174420110 0.614217060 C7 C 0.308984200 1.207381130 0.599276540 C8 C 0.602128390 1.271375330 0.579060040 C9 C 0.195227870 1.281636260 0.697982620 C10 C 0.591519940 1.157417820 0.618626490 C11 C 0.271852640 1.266003130 0.782317570 C12 C 0.157880410 1.287843550 0.655480130 C13 C 0.122679830 1.086417240 0.593894230 C14 C 0.516961470 1.114164580 0.633147200 C15 C 0.154828420 1.225213610 0.591991140 C16 C 0.187682440 1.228121940 0.637357510 C17 C -0.097987400 1.014231760 0.538702930 C18 C 0.256203910 1.160048770 0.661480940 C19 C 0.048498620 1.016882430 0.578846170 C20 C 0.377441040 1.139321640 0.623422680 C21 C -0.322013300 1.079468710 0.471946900 C22 C 0.381917630 1.249521540 0.585129260 C23 C -0.088898880 1.151753050 0.530560400 C24 C 0.054081420 1.154448860 0.569732410 C25 C -0.167582520 1.081555400 0.514322260 C26 C -0.317824110 0.940822810 0.483826750 C27 C 0.748981580 1.240146450 0.590950260 C28 C 0.206549800 1.332975390 0.761335620 C29 C -0.391115900 1.003384730 0.458795690 N1 N 0.731940300 1.133720340 0.627850490 N2 N 0.300088110 1.207605390 0.763478350 N3 N -0.175688420 0.945231610 0.522638580 H1 H 0.333828570 1.047450930 0.655056630 H2 H 0.779616180 1.085135560 0.645080560 H3 H 0.346715480 1.099979870 0.721684250 H4 H 0.348887890 1.158830530 0.780357940 H5 H 0.105512560 1.341008750 0.638116600 H6 H 0.569587620 1.061861370 0.651703770 H7 H 0.102042900 1.277642500 0.573392190 H8 H 0.101204690 0.964592620 0.597408310 H9 H 0.333443470 1.302011440 0.566532510 H10 H -0.145574720 1.202541630 0.511015040 H11 H -0.125673800 0.897130560 0.540137580 H12 H -0.503539020 0.998026790 0.428238240 H13 H 0.185685150 1.378106450 0.777123560 H14 H 0.811167110 1.271052520 0.580637440 H15 H 0.305404690 1.254827310 0.815128550 H16 H 0.915913140 1.150343130 0.623353440 H17 H -0.367333020 0.883845800 0.474596010 O1 O 0.545668670 1.330721560 0.558038430 O2 O -0.384600220 1.137530000 0.450201050 O3 O 0.103035970 1.406457180 0.697058700 #END data_TH1_01338 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 47.4417 _cell_length_b 10.6086 _cell_length_c 13.8208 _cell_angle_alpha 90.0 _cell_angle_beta 95.467 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.156457470 0.726540080 0.727057480 C2 C 0.064907730 0.503639020 0.918355980 C3 C 0.227959170 0.555477760 0.893578440 C4 C 0.108844000 0.605471440 0.714649570 C5 C 0.086984150 0.552395690 0.763794630 C6 C 0.270509060 0.434163220 0.803240960 C7 C 0.183803520 0.670356230 0.880560760 C8 C 0.251995120 0.498621580 0.955532720 C9 C 0.087838500 0.559254670 0.865734900 C10 C 0.226560810 0.548629300 0.791530570 C11 C 0.042803680 0.440226360 0.757993890 C12 C 0.110852570 0.619916390 0.918150070 C13 C 0.157054430 0.862146400 0.764384330 C14 C 0.203671040 0.602896160 0.733493850 C15 C 0.158540270 0.740478870 0.915523570 C16 C 0.132207280 0.671767290 0.870307450 C17 C 0.157271690 1.088116520 0.754254270 C18 C 0.131090100 0.664232580 0.767910670 C19 C 0.156594520 0.969431730 0.708168240 C20 C 0.182656980 0.662817520 0.778158850 C21 C 0.159121590 1.221680150 0.905568530 C22 C 0.206161020 0.617341340 0.937089090 C23 C 0.158844310 0.985711070 0.911633750 C24 C 0.158186150 0.869793880 0.866779480 C25 C 0.158399280 1.097047960 0.856157230 C26 C 0.157476550 1.314279990 0.742426680 C27 C 0.273134770 0.437411350 0.901655920 C28 C 0.042336230 0.443551160 0.855794540 C29 C 0.158566600 1.329455890 0.840016490 N1 N 0.248043380 0.487684200 0.748919590 N2 N 0.064312510 0.492613210 0.712409420 N3 N 0.156838960 1.197845630 0.699849090 H1 H 0.155584960 0.720691690 0.648053610 H2 H 0.247000000 0.482897520 0.675888810 H3 H 0.107983620 0.599663550 0.635956890 H4 H 0.063745400 0.487809220 0.639473490 H5 H 0.110886990 0.623599410 0.996543040 H6 H 0.202793000 0.597093570 0.654797380 H7 H 0.159412470 0.746309160 0.994408570 H8 H 0.155727310 0.963573210 0.629476420 H9 H 0.207859850 0.620998500 1.015812000 H10 H 0.159717360 0.995781650 0.989913150 H11 H 0.156032240 1.191232970 0.626944870 H12 H 0.159051640 1.422849050 0.871515000 H13 H 0.025016880 0.401233090 0.889709600 H14 H 0.291162580 0.394177750 0.942593350 H15 H 0.026226450 0.396036910 0.710343710 H16 H 0.285995290 0.389136940 0.761961530 H17 H 0.157049530 1.393202310 0.692583870 O1 O 0.253594070 0.503566120 1.044620910 O2 O 0.160115420 1.231444070 0.994326270 O3 O 0.065271590 0.508606030 1.007199150 #END data_TH1_01339 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,+y,1/2-z 4 1/2-x,1/2-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,-y,1/2+z 8 1/2+x,1/2+y,1/2-z _cell_length_a 34.3552 _cell_length_b 11.3364 _cell_length_c 12.4953 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.345927820 0.034651590 0.044405390 C2 C 0.286006360 0.213551350 -0.358000070 C3 C 0.380532440 0.361760820 0.192940710 C4 C 0.290278990 0.042635870 -0.095231350 C5 C 0.276727300 0.087996030 -0.193473290 C6 C 0.357230560 0.419240750 0.400166440 C7 C 0.379971320 0.224806300 0.044870880 C8 C 0.393557290 0.476029410 0.239120150 C9 C 0.299985630 0.165163910 -0.254279290 C10 C 0.356960560 0.283832700 0.252010500 C11 C 0.226319910 0.099805170 -0.326589610 C12 C 0.337042610 0.196582150 -0.215677520 C13 C 0.384691100 -0.020627480 0.011651120 C14 C 0.344785130 0.175696330 0.207426930 C15 C 0.389483540 0.177144550 -0.066453190 C16 C 0.350316280 0.152400750 -0.119809070 C17 C 0.433790370 -0.170774090 -0.000770720 C18 C 0.326668200 0.074975440 -0.059533240 C19 C 0.396984280 -0.133170430 0.035681860 C20 C 0.356305430 0.147343390 0.105052970 C21 C 0.496525200 -0.133278610 -0.099697010 C22 C 0.391828280 0.330309020 0.088516730 C23 C 0.444285520 0.019888630 -0.084101240 C24 C 0.408372180 0.056743330 -0.048585220 C25 C 0.457656940 -0.094605980 -0.060826600 C26 C 0.482572870 -0.322397320 -0.012200390 C27 C 0.379893380 0.498080060 0.347718020 C28 C 0.247203230 0.174309120 -0.388910020 C29 C 0.506932150 -0.253614460 -0.070249380 N1 N 0.345889640 0.315027600 0.354753870 N2 N 0.240268550 0.057257320 -0.231653320 N3 N 0.447028200 -0.283394870 0.022020140 H1 H 0.327668620 -0.025076540 0.090879010 H2 H 0.329023250 0.259133610 0.396876200 H3 H 0.272100360 -0.016857320 -0.048913450 H4 H 0.223674960 0.002034570 -0.188010640 H5 H 0.354232710 0.256162740 -0.264363340 H6 H 0.326597370 0.116175100 0.253688240 H7 H 0.407713700 0.236789910 -0.112852750 H8 H 0.378790690 -0.192639420 0.081980930 H9 H 0.409979270 0.392212250 0.045142020 H10 H 0.463348680 0.076384670 -0.130487630 H11 H 0.429902990 -0.337747220 0.065004900 H12 H 0.534875630 -0.287024950 -0.096144330 H13 H 0.235359360 0.206452720 -0.463617220 H14 H 0.388376540 0.579792990 0.385825280 H15 H 0.197453350 0.069677730 -0.348232530 H16 H 0.346801390 0.434082310 0.480857780 H17 H 0.489799040 -0.411994630 0.010433380 O1 O 0.414105840 0.545177660 0.188893450 O2 O 0.517768080 -0.068172420 -0.152137560 O3 O 0.305842560 0.280973890 -0.412168040 #END data_TH1_01340 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,1/2+y,1/2-z 4 1/2-x,-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,1/2-y,1/2+z 8 1/2+x,+y,1/2-z _cell_length_a 18.7573 _cell_length_b 20.3134 _cell_length_c 13.2091 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.757742750 0.023502580 0.121670090 C2 C 0.564551180 0.207571590 -0.071665030 C3 C 0.952954250 0.073446460 -0.032966950 C4 C 0.661503610 0.114317740 0.137875050 C5 C 0.615244710 0.158427150 0.088094000 C6 C 1.077986680 0.100251530 0.073385320 C7 C 0.828201420 0.043993520 -0.031527290 C8 C 1.018291670 0.090311460 -0.091210650 C9 C 0.613118530 0.161259910 -0.018329680 C10 C 0.953761710 0.070956720 0.073513300 C11 C 0.525742770 0.242991550 0.097176270 C12 C 0.657876950 0.119398410 -0.074595310 C13 C 0.736824780 -0.042189910 0.073847390 C14 C 0.891491300 0.054899450 0.127969400 C15 C 0.754836530 0.027781950 -0.075118280 C16 C 0.703061520 0.076318630 -0.026138220 C17 C 0.702299010 -0.155989110 0.069326640 C18 C 0.704669530 0.073964920 0.080779070 C19 C 0.720642720 -0.099290580 0.125124390 C20 C 0.829738960 0.041660650 0.075392640 C21 C 0.681245930 -0.213852680 -0.096818620 C22 C 0.889030190 0.059671770 -0.084551200 C23 C 0.717315530 -0.095287000 -0.087407780 C24 C 0.735234460 -0.039902200 -0.033074290 C25 C 0.700512810 -0.154373570 -0.037169080 C26 C 0.667764920 -0.269990440 0.066557720 C27 C 1.080833110 0.103496260 -0.028951930 C28 C 0.521088380 0.248178110 -0.004837740 C29 C 0.665042640 -0.271761000 -0.035871420 N1 N 1.016748450 0.084538620 0.124068580 N2 N 0.571148260 0.199694170 0.143263860 N3 N 0.685744900 -0.214208190 0.118559320 H1 H 0.758963250 0.021710990 0.204163010 H2 H 1.017204890 0.082727480 0.200259490 H3 H 0.662737700 0.112518770 0.220042760 H4 H 0.572760510 0.197586810 0.219405090 H5 H 0.654979850 0.122779440 -0.156392380 H6 H 0.892681830 0.053109110 0.210138920 H7 H 0.753621760 0.029574840 -0.157486360 H8 H 0.721868110 -0.101059690 0.207293910 H9 H 0.890166840 0.062000150 -0.166522560 H10 H 0.715457790 -0.095655210 -0.169428750 H11 H 0.687057640 -0.215252570 0.194764200 H12 H 0.650638070 -0.316664800 -0.074824640 H13 H 0.484633680 0.282922890 -0.039036360 H14 H 1.130100350 0.116070290 -0.066843900 H15 H 0.493883740 0.272729840 0.148032060 H16 H 1.123887140 0.109881930 0.120890490 H17 H 0.655905910 -0.312505360 0.113100640 O1 O 1.018666530 0.092754940 -0.184061320 O2 O 0.679407950 -0.213445430 -0.189707940 O3 O 0.561932290 0.210794550 -0.164386390 #END data_TH1_01341 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 11.1221 _cell_length_b 36.2152 _cell_length_c 13.3855 _cell_angle_alpha 90.0 _cell_angle_beta 127.6764 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.754590160 0.890103180 0.637961150 C2 C 1.285370600 0.951551030 0.711986940 C3 C 0.707069690 0.788892840 0.446787550 C4 C 1.023663220 0.918597560 0.788055620 C5 C 1.150628220 0.933375100 0.802278930 C6 C 0.677421920 0.720906230 0.527402690 C7 C 0.737078700 0.855070550 0.472690520 C8 C 0.691107350 0.755120460 0.376373660 C9 C 1.152129750 0.936014500 0.698138000 C10 C 0.707300070 0.786823900 0.551905880 C11 C 1.400746080 0.959975600 0.935901010 C12 C 1.024957060 0.923680220 0.579292770 C13 C 0.625695280 0.914083590 0.532127940 C14 C 0.722486370 0.819029250 0.617962210 C15 C 0.754529070 0.894674900 0.443978770 C16 C 0.900942210 0.909248270 0.565234870 C17 C 0.405695850 0.953203240 0.427480260 C18 C 0.900891740 0.906755960 0.670586020 C19 C 0.517573500 0.932070330 0.533425900 C20 C 0.737126150 0.852608240 0.578096050 C21 C 0.286899600 0.978121380 0.209625430 C22 C 0.722238260 0.823608730 0.408330000 C23 C 0.516314620 0.937220250 0.323381050 C24 C 0.625589820 0.916580350 0.426697940 C25 C 0.404311270 0.955917970 0.321887690 C26 C 0.185368550 0.992330910 0.324408450 C27 C 0.676324250 0.720972880 0.425661210 C28 C 1.409479590 0.963288780 0.839711120 C29 C 0.177614450 0.996080020 0.219922930 N1 N 0.692357870 0.752620810 0.589532380 N2 N 1.275957880 0.945527480 0.919124040 N3 N 0.295319820 0.971630970 0.425735780 H1 H 0.754619060 0.888185200 0.719279160 H2 H 0.692549730 0.751204980 0.664771560 H3 H 1.023647080 0.916681060 0.869030470 H4 H 1.274641310 0.943610790 0.993510920 H5 H 1.029655650 0.926084760 0.501016370 H6 H 0.722521610 0.817132130 0.698966580 H7 H 0.754505950 0.896587320 0.362786180 H8 H 0.517628390 0.930152140 0.614436520 H9 H 0.721631810 0.824269030 0.327059150 H10 H 0.512129320 0.939860610 0.240634720 H11 H 0.296525630 0.969649770 0.501392260 H12 H 0.089223280 1.012650550 0.141274440 H13 H 1.509794260 0.974835140 0.856006680 H14 H 0.664330920 0.695412480 0.378533150 H15 H 1.491770960 0.968546870 1.031394460 H16 H 0.666578240 0.695816800 0.565366970 H17 H 0.105210980 1.005461210 0.333774860 O1 O 0.690685830 0.756348510 0.284517080 O2 O 0.283739440 0.980821260 0.116632510 O3 O 1.288882510 0.954073960 0.622350940 #END data_TH1_01342 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 37.2166 _cell_length_b 12.8459 _cell_length_c 13.3794 _cell_angle_alpha 90.0 _cell_angle_beta 124.8085 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.363299960 0.733631810 0.355585760 C2 C 0.193627370 0.853726700 0.242459660 C3 C 0.419167040 0.593187100 0.707909110 C4 C 0.278862190 0.732799220 0.204766650 C5 C 0.238228390 0.763428960 0.180605480 C6 C 0.456874810 0.395689260 0.761982520 C7 C 0.382548340 0.733923300 0.564104220 C8 C 0.437812390 0.549589790 0.831254440 C9 C 0.236286100 0.820985080 0.266926350 C10 C 0.420398550 0.536513060 0.619876680 C11 C 0.159667490 0.765829610 0.045357640 C12 C 0.275522320 0.847648500 0.377981700 C13 C 0.387351080 0.837607360 0.386461410 C14 C 0.402623770 0.578624880 0.503204000 C15 C 0.360603160 0.839965750 0.516661340 C16 C 0.315210350 0.817817120 0.401721700 C17 C 0.429473190 0.973373710 0.376095060 C18 C 0.316701650 0.760043440 0.314249230 C19 C 0.408788590 0.875435470 0.337574190 C20 C 0.384000420 0.676194730 0.476540020 C21 C 0.449965290 1.135111640 0.504496030 C22 C 0.399914690 0.692699280 0.677933260 C23 C 0.406104380 0.991001450 0.511458360 C24 C 0.385899680 0.895425860 0.473974560 C25 C 0.428272500 1.031739530 0.463175790 C26 C 0.471686380 1.108371200 0.364293070 C27 C 0.456756070 0.446051790 0.850731050 C28 C 0.155510420 0.821216750 0.124371850 C29 C 0.471763410 1.168398350 0.447639800 N1 N 0.439364910 0.438600700 0.649640140 N2 N 0.199561110 0.737281870 0.071408550 N3 N 0.451317460 1.013658470 0.328749520 H1 H 0.364430230 0.689052930 0.288065610 H2 H 0.440210980 0.398186650 0.586510950 H3 H 0.280002680 0.688391950 0.137538190 H4 H 0.201027960 0.696090840 0.009778490 H5 H 0.272916140 0.891980530 0.442524690 H6 H 0.403742100 0.534249170 0.435919710 H7 H 0.359474210 0.884470000 0.584083020 H8 H 0.409910750 0.831008660 0.270326680 H9 H 0.399484350 0.734336910 0.747713500 H10 H 0.405779220 1.037835830 0.578334070 H11 H 0.452135610 0.971762330 0.266452160 H12 H 0.488179350 1.242989210 0.473888320 H13 H 0.123480920 0.842621310 0.101101370 H14 H 0.470867420 0.410014040 0.938702200 H15 H 0.131734630 0.741002050 -0.042770040 H16 H 0.470795190 0.318752120 0.774763020 H17 H 0.487699670 1.131794010 0.321083030 O1 O 0.437046430 0.597769750 0.909247650 O2 O 0.449298540 1.187171770 0.580354870 O3 O 0.191247440 0.903907960 0.316566350 #END data_TH1_01343 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 35.0453 _cell_length_b 12.1117 _cell_length_c 13.2302 _cell_angle_alpha 90.0 _cell_angle_beta 69.8275 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.128920790 0.662921600 0.899853230 C2 C 0.082770890 0.922320530 1.292142710 C3 C 0.045943350 0.389441890 1.008340220 C4 C 0.107331750 0.851084490 0.995518980 C5 C 0.096233860 0.911374990 1.092549590 C6 C -0.002724580 0.319239040 0.892738220 C7 C 0.096844190 0.514454060 1.026769920 C8 C 0.018037330 0.294582300 1.050483600 C9 C 0.094432020 0.859587340 1.189327350 C10 C 0.047932110 0.443055460 0.912266870 C11 C 0.076049430 1.083272770 1.186877400 C12 C 0.103869420 0.746545450 1.188032690 C13 C 0.169690050 0.613623050 0.894551020 C14 C 0.074510870 0.532916090 0.873042360 C15 C 0.125815700 0.565254210 1.077641490 C16 C 0.114705390 0.687570150 1.093407600 C17 C 0.240480080 0.567703260 0.815830160 C18 C 0.116399660 0.740578810 0.996779040 C19 C 0.205330930 0.617604910 0.807522960 C20 C 0.098547100 0.567561930 0.930181420 C21 C 0.276106180 0.461669950 0.921239590 C22 C 0.070886110 0.426759260 1.064929350 C23 C 0.202362430 0.511888400 0.999086070 C24 C 0.168026210 0.560542730 0.991122100 C25 C 0.239235850 0.514581990 0.911535030 C26 C 0.311395460 0.522571960 0.735401850 C27 C -0.006111840 0.264101150 0.984498720 C28 C 0.073730460 1.038514640 1.282635540 C29 C 0.312266610 0.470202570 0.825034780 N1 N 0.023347920 0.406147710 0.856755060 N2 N 0.086920600 1.022623550 1.094077680 N3 N 0.276809390 0.570212920 0.729800070 H1 H 0.130220550 0.703862490 0.825326200 H2 H 0.024820990 0.444630510 0.788029050 H3 H 0.108628980 0.891831830 0.921267190 H4 H 0.088227450 1.059509200 1.024738070 H5 H 0.102193010 0.709107010 1.263868490 H6 H 0.075815730 0.573721710 0.798811640 H7 H 0.124514630 0.524373690 1.152057710 H8 H 0.206614600 0.658385360 0.733297580 H9 H 0.068639680 0.383732410 1.138608770 H10 H 0.202405710 0.470350290 1.071621790 H11 H 0.277630020 0.608266630 0.661397660 H12 H 0.340112430 0.433311360 0.826961090 H13 H 0.065034770 1.088680160 1.354659690 H14 H -0.027027710 0.195659190 1.010853870 H15 H 0.069452570 1.169415720 1.178240060 H16 H -0.020408400 0.297793990 0.842677120 H17 H 0.337948000 0.529744740 0.663176000 O1 O 0.015853490 0.246769760 1.134103890 O2 O 0.275637750 0.414924490 1.003980180 O3 O 0.081011040 0.878654230 1.377361970 #END data_TH1_01344 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,+y,1/2-z 4 1/2-x,1/2-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,-y,1/2+z 8 1/2+x,1/2+y,1/2-z _cell_length_a 20.7575 _cell_length_b 10.3314 _cell_length_c 27.9767 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.125818460 0.341028060 0.108799270 C2 C 0.069075240 0.890672140 0.108176820 C3 C 0.257896160 0.324458960 0.227690070 C4 C 0.041388310 0.525595180 0.108322440 C5 C 0.029539090 0.659979940 0.108182410 C6 C 0.241499470 0.146930530 0.301728260 C7 C 0.221369780 0.414193950 0.152715380 C8 C 0.305298470 0.324167850 0.267542020 C9 C 0.080978520 0.748740650 0.108325930 C10 C 0.205769360 0.237347380 0.227084500 C11 C -0.046017140 0.836443150 0.107778080 C12 C 0.144571300 0.701544570 0.108616590 C13 C 0.169888760 0.325719100 0.065434780 C14 C 0.161114720 0.238469230 0.189108760 C15 C 0.221744230 0.503063890 0.109074600 C16 C 0.156227430 0.570418310 0.108755600 C17 C 0.207537810 0.236066570 -0.008668380 C18 C 0.104133470 0.482321490 0.108605500 C19 C 0.162315920 0.237600910 0.028934410 C20 C 0.169238220 0.326188360 0.152541870 C21 C 0.307658140 0.322471420 -0.048436790 C22 C 0.264907590 0.412955400 0.189808680 C23 C 0.266107910 0.412094880 0.028828860 C24 C 0.222020070 0.413727860 0.065560060 C25 C 0.259667170 0.323182730 -0.008975810 C26 C 0.244389960 0.144821760 -0.082873300 C27 C 0.292639150 0.228010480 0.304485710 C28 C 0.001216000 0.926891760 0.107902790 C29 C 0.295563900 0.225884480 -0.085331360 N1 N 0.198993800 0.150372670 0.264414410 N2 N -0.032991270 0.706712400 0.107907840 N3 N 0.201327250 0.148668450 -0.045917750 H1 H 0.085606640 0.273103620 0.108686070 H2 H 0.161660570 0.088128110 0.263907680 H3 H 0.001348330 0.457904120 0.108211270 H4 H -0.069723870 0.643027470 0.107808310 H5 H 0.183101310 0.772368200 0.108726200 H6 H 0.121053230 0.170829650 0.188980980 H7 H 0.261894980 0.570886150 0.109191530 H8 H 0.122258880 0.169950490 0.028834120 H9 H 0.305542250 0.478731820 0.191329890 H10 H 0.306761010 0.477862380 0.027545700 H11 H 0.163990750 0.086421670 -0.045624730 H12 H 0.328794560 0.220439090 -0.115039540 H13 H -0.010643520 1.028830020 0.107796760 H14 H 0.325415520 0.222903980 0.334478510 H15 H -0.096687390 0.861495600 0.107568190 H16 H 0.231317690 0.074885420 0.328823150 H17 H 0.234622070 0.072463660 -0.109938130 O1 O 0.351055050 0.399363040 0.268727480 O2 O 0.353447970 0.397612900 -0.049345690 O3 O 0.113270570 0.969611280 0.108313720 #END data_TH1_01345 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 21.1159 _cell_length_b 13.3324 _cell_length_c 18.6533 _cell_angle_alpha 90.0 _cell_angle_beta 101.7234 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.291331050 0.692649760 0.764120740 C2 C 0.058820650 0.902415620 0.622505030 C3 C 0.323733640 0.833470630 0.976664560 C4 C 0.173634960 0.685801050 0.689768690 C5 C 0.118012500 0.739480280 0.655979240 C6 C 0.344270470 0.720308560 1.104967150 C7 C 0.303123160 0.839893650 0.844549810 C8 C 0.334599010 0.887025240 1.048046730 C9 C 0.117194540 0.844998910 0.657946260 C10 C 0.323748120 0.727997030 0.973461350 C11 C 0.008601670 0.739038600 0.587049520 C12 C 0.172747840 0.896405760 0.694172090 C13 C 0.343291000 0.739605120 0.728492730 C14 C 0.313403290 0.677999170 0.905467500 C15 C 0.291060500 0.887666980 0.768546750 C16 C 0.227077800 0.844139380 0.727183440 C17 C 0.432095330 0.743336800 0.665987390 C18 C 0.227261330 0.738181570 0.724800690 C19 C 0.387015290 0.688421840 0.696564140 C20 C 0.303261540 0.733938700 0.842101650 C21 C 0.479802680 0.907582780 0.635931810 C22 C 0.313230960 0.888564160 0.910962250 C23 C 0.387204550 0.899037210 0.701003000 C24 C 0.343173160 0.845564210 0.730877000 C25 C 0.432494390 0.848869540 0.667996090 C26 C 0.521035780 0.745330270 0.603367940 C27 C 0.344857050 0.821450350 1.111879790 C28 C 0.004626300 0.840434800 0.586928360 C29 C 0.524012350 0.846811280 0.603474060 N1 N 0.334095000 0.673981280 1.038211210 N2 N 0.063265010 0.689095220 0.620303680 N3 N 0.476727290 0.694171130 0.633475550 H1 H 0.291443260 0.610899200 0.762268180 H2 H 0.334086230 0.598518270 1.035790490 H3 H 0.173766520 0.604371100 0.687938250 H4 H 0.063956510 0.613592990 0.618967540 H5 H 0.170568930 0.977628060 0.694717980 H6 H 0.313510710 0.596570700 0.903595570 H7 H 0.290946350 0.969293670 0.770401390 H8 H 0.387116870 0.606991550 0.694732340 H9 H 0.313512850 0.969649890 0.915288700 H10 H 0.388771390 0.980305520 0.701669520 H11 H 0.476354990 0.618656000 0.632100390 H12 H 0.559637260 0.885112430 0.579214250 H13 H -0.039311920 0.877758430 0.560135890 H14 H 0.353035440 0.855866630 1.165477550 H15 H -0.031143780 0.691754490 0.560904860 H16 H 0.351797560 0.670387560 1.151746360 H17 H 0.553464980 0.698932870 0.579518000 O1 O 0.334748530 0.978930720 1.051986530 O2 O 0.480940650 0.999623960 0.637156260 O3 O 0.057145410 0.994422460 0.623638550 #END data_TH1_01346 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,+y,1/2-z 4 1/2-x,1/2-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,-y,1/2+z 8 1/2+x,1/2+y,1/2-z _cell_length_a 25.5277 _cell_length_b 10.7792 _cell_length_c 22.8971 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.065287340 0.390319150 0.175122270 C2 C 0.126893390 0.558418760 -0.055470520 C3 C 0.215043930 0.266460880 0.240073210 C4 C 0.065170030 0.562581400 0.096270930 C5 C 0.080880070 0.600098580 0.039938090 C6 C 0.252942600 0.343797080 0.348286720 C7 C 0.146851710 0.271344030 0.166981140 C8 C 0.266992420 0.220037160 0.259712260 C9 C 0.110110020 0.519881300 0.004014290 C10 C 0.185407980 0.347664470 0.275080380 C11 C 0.082440390 0.755672900 -0.035324700 C12 C 0.123503280 0.401419290 0.025088120 C13 C 0.036558790 0.269084160 0.162162010 C14 C 0.136190390 0.391090880 0.256024050 C15 C 0.119295580 0.240303750 0.109588350 C16 C 0.108205980 0.364646780 0.080058000 C17 C -0.033618870 0.120925760 0.165742480 C18 C 0.078860790 0.446101960 0.115688950 C19 C -0.012619860 0.237041680 0.181737320 C20 C 0.117486180 0.352855070 0.202562390 C21 C -0.026568900 -0.083838710 0.113158400 C22 C 0.194879960 0.229049690 0.185652610 C23 C 0.045321000 0.074239610 0.110987090 C24 C 0.065879820 0.187528280 0.126556940 C25 C -0.004831090 0.038852870 0.130307830 C26 C -0.104373590 -0.026111100 0.169923670 C27 C 0.283392580 0.265639910 0.316778140 C28 C 0.110576070 0.683114330 -0.072044370 C29 C -0.078769000 -0.109274380 0.135991500 N1 N 0.205354430 0.384322360 0.328614060 N2 N 0.067768330 0.716632280 0.019086110 N3 N -0.082961380 0.085843820 0.184695370 H1 H 0.042649410 0.453207400 0.202594730 H2 H 0.184082290 0.442429090 0.353591790 H3 H 0.042621980 0.625195310 0.123650410 H4 H 0.046854260 0.773880540 0.044866150 H5 H 0.146031220 0.341871950 -0.003628160 H6 H 0.113627590 0.453733620 0.283373910 H7 H 0.141902920 0.177514800 0.082159020 H8 H -0.035157230 0.299701240 0.209104610 H9 H 0.218648440 0.166479670 0.159740570 H10 H 0.066484180 0.008977850 0.083771750 H11 H -0.103490610 0.144714080 0.210046790 H12 H -0.096760750 -0.197102150 0.125070350 H13 H 0.121590440 0.716670970 -0.114832710 H14 H 0.320866280 0.235243640 0.333539030 H15 H 0.069961260 0.848531300 -0.046871970 H16 H 0.264466880 0.378647500 0.390756390 H17 H -0.143166870 -0.043365410 0.187283030 O1 O 0.293430180 0.149219800 0.229817910 O2 O -0.002077570 -0.156706720 0.082310710 O3 O 0.152409590 0.489842300 -0.087445690 #END data_TH1_01347 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,1/2+y,1/2-z 4 1/2-x,-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,1/2-y,1/2+z 8 1/2+x,+y,1/2-z _cell_length_a 20.0843 _cell_length_b 20.2078 _cell_length_c 12.7648 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.126464550 0.814762920 0.935249050 C2 C -0.149371260 0.775131870 1.054089920 C3 C 0.182471220 0.963363410 1.161304220 C4 C 0.030949580 0.734666240 0.985275530 C5 C -0.036399780 0.727045040 1.014026210 C6 C 0.296237910 0.949580010 1.284470540 C7 C 0.109745030 0.920057020 1.027100570 C8 C 0.198762660 1.016546240 1.237627470 C9 C -0.078265440 0.782556910 1.023827140 C10 C 0.223324120 0.907149280 1.150972910 C11 C -0.127481650 0.655747330 1.061120500 C12 C -0.051984850 0.845948810 1.004525540 C13 C 0.120594560 0.854040310 0.833412310 C14 C 0.207402030 0.857025390 1.078328930 C15 C 0.050128500 0.918167360 0.952838770 C16 C 0.013736330 0.853481710 0.976461570 C17 C 0.140510170 0.880580030 0.652736440 C18 C 0.055241680 0.797322890 0.966887690 C19 C 0.151135940 0.838973560 0.739819360 C20 C 0.151195130 0.863860030 1.017501780 C21 C 0.087756890 0.980925460 0.569848610 C22 C 0.125364710 0.968930530 1.098040680 C23 C 0.068809330 0.950781280 0.757832460 C24 C 0.079125770 0.910231330 0.842909960 C25 C 0.099331650 0.936687200 0.661140870 C26 C 0.161147060 0.906240540 0.471654830 C27 C 0.259103080 1.004843020 1.298289190 C28 C -0.170372820 0.707018280 1.071909720 C29 C 0.122174440 0.960911180 0.474454130 N1 N 0.279488990 0.901807600 1.213340650 N2 N -0.062398790 0.664724450 1.033094630 N3 N 0.170486570 0.866838400 0.557484940 H1 H 0.158464940 0.771416340 0.927880320 H2 H 0.308650010 0.861543110 1.205816440 H3 H 0.062842050 0.691503180 0.977930050 H4 H -0.032351910 0.625073990 1.026041280 H5 H -0.085499430 0.887674600 1.012746450 H6 H 0.239262100 0.813840080 1.070962260 H7 H 0.018177590 0.961448620 0.960204740 H8 H 0.183011330 0.795795740 0.732507860 H9 H 0.094948870 1.012806250 1.107879370 H10 H 0.037405140 0.994338480 0.761746160 H11 H 0.199931890 0.826666580 0.551649130 H12 H 0.115776740 0.991091150 0.405208210 H13 H -0.221583750 0.698305350 1.094188420 H14 H 0.273669320 1.041745160 1.355218370 H15 H -0.142174930 0.604819850 1.074013330 H16 H 0.341210460 0.940029550 1.328800040 H17 H 0.187104330 0.890593480 0.401519010 O1 O 0.163765550 1.065926740 1.247820280 O2 O 0.052045880 1.030086400 0.575603820 O3 O -0.186667490 0.822917360 1.063079620 #END data_TH1_01348 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 17.7483 _cell_length_b 13.3787 _cell_length_c 43.6749 _cell_angle_alpha 90.0 _cell_angle_beta 55.9224 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.025546190 0.991225130 0.890226760 C2 C 0.133816830 1.183752010 0.978826990 C3 C 0.186174680 1.161134530 0.789435710 C4 C 0.085601670 0.976275250 0.932112090 C5 C 0.111346330 1.025812020 0.953396230 C6 C 0.295793430 1.067289380 0.721050050 C7 C 0.080336900 1.148643310 0.855662770 C8 C 0.239705840 1.224402570 0.755822990 C9 C 0.106854660 1.130689500 0.956458730 C10 C 0.190361330 1.056139330 0.787021170 C11 C 0.166946200 1.017813780 0.992464520 C12 C 0.076265710 1.185652950 0.937954390 C13 C -0.070588710 1.031345650 0.907081450 C14 C 0.139295380 0.996879870 0.819076540 C15 C 0.016622820 1.185144440 0.895439140 C16 C 0.051114680 1.137432320 0.917167600 C17 C -0.231152400 1.023847160 0.933787040 C18 C 0.055943450 1.032073410 0.914323030 C19 C -0.147087520 0.974940560 0.918792000 C20 C 0.085152450 1.043278700 0.852852620 C21 C -0.325240440 1.181118270 0.952537610 C22 C 0.130222560 1.206361400 0.824346560 C23 C -0.157595930 1.184309160 0.924566430 C24 C -0.075489720 1.136704530 0.909922230 C25 C -0.236968320 1.128716630 0.936772090 C26 C -0.391859000 1.014606240 0.960476610 C27 C 0.294841380 1.168520630 0.721447010 C28 C 0.164247940 1.118373190 0.996547710 C29 C -0.402132530 1.115122450 0.964122900 N1 N 0.245486920 1.011844780 0.752627140 N2 N 0.141496540 0.971923120 0.971630400 N3 N -0.309375590 0.969335250 0.945818060 H1 H 0.029290920 0.909935270 0.888040400 H2 H 0.248378400 0.936705630 0.750963950 H3 H 0.089324000 0.895305900 0.929926080 H4 H 0.144660820 0.896887630 0.969398970 H5 H 0.073602810 1.266275810 0.940861310 H6 H 0.143004270 0.915906460 0.816912140 H7 H 0.012890880 1.266311900 0.897619860 H8 H -0.143332930 0.893971350 0.916608070 H9 H 0.128488330 1.287345330 0.825271790 H10 H -0.164342250 1.264908800 0.927238880 H11 H -0.305056250 0.894305840 0.943655570 H12 H -0.468305610 1.148707130 0.975827460 H13 H 0.184838830 1.152455400 1.013218350 H14 H 0.335415240 1.210281890 0.695988490 H15 H 0.189339100 0.968046270 1.005417690 H16 H 0.336317410 1.024488250 0.695787040 H17 H -0.448175580 0.964386960 0.968926210 O1 O 0.236993180 1.316055550 0.757354050 O2 O -0.331710990 1.272485550 0.955363290 O3 O 0.130412730 1.275136900 0.981828950 #END data_TH1_01349 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,+y,1/2-z 4 1/2-x,1/2-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,-y,1/2+z 8 1/2+x,1/2+y,1/2-z _cell_length_a 18.071 _cell_length_b 13.4564 _cell_length_c 36.424 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.501106230 0.150340450 0.486219700 C2 C 0.266734860 0.378711090 0.554867440 C3 C 0.691001500 0.284481580 0.538129420 C4 C 0.376839940 0.154159240 0.521615780 C5 C 0.320951300 0.212250470 0.538020090 C6 C 0.799992080 0.169343100 0.571648050 C7 C 0.575635480 0.294082470 0.504831020 C8 C 0.754963170 0.335726720 0.555487080 C9 C 0.325338830 0.316676040 0.537659800 C10 C 0.685194390 0.180181380 0.538489100 C11 C 0.205766050 0.221659250 0.570906590 C12 C 0.386387860 0.362515140 0.520675210 C13 C 0.503398980 0.192912810 0.447356430 C14 C 0.624303150 0.132372040 0.521939210 C15 C 0.510528510 0.343225730 0.485183650 C16 C 0.440988540 0.305937430 0.504652170 C17 C 0.503658220 0.189997390 0.381436710 C18 C 0.435906850 0.201134700 0.505203770 C19 C 0.500963640 0.139041840 0.415235500 C20 C 0.570477200 0.189287040 0.505383920 C21 C 0.511636370 0.348882020 0.344994450 C22 C 0.635107370 0.340616840 0.520996410 C23 C 0.511138520 0.347318950 0.413758730 C24 C 0.508518470 0.297711380 0.446771880 C25 C 0.508755970 0.294335880 0.380470640 C26 C 0.503849030 0.185352560 0.315433460 C27 C 0.808921290 0.269265180 0.572268060 C28 C 0.206623290 0.322292140 0.571518190 C29 C 0.508754850 0.285492280 0.312581150 N1 N 0.740285020 0.125136300 0.555371790 N2 N 0.260815980 0.167349120 0.554762780 N3 N 0.501331120 0.138054080 0.348633630 H1 H 0.497157980 0.069483680 0.486655540 H2 H 0.736017970 0.050515920 0.555596210 H3 H 0.372929900 0.073617760 0.522044760 H4 H 0.257791830 0.092619390 0.554990140 H5 H 0.388140470 0.443035400 0.520866070 H6 H 0.620347030 0.051834480 0.522366720 H7 H 0.514473460 0.423960100 0.484751170 H8 H 0.497035830 0.058502490 0.415679290 H9 H 0.641203420 0.420754490 0.521187300 H10 H 0.515071090 0.427573810 0.412082600 H11 H 0.497684110 0.063399960 0.349389630 H12 H 0.510649420 0.320720540 0.285908430 H13 H 0.162236780 0.363156900 0.584511880 H14 H 0.856777640 0.302008200 0.585369340 H15 H 0.161582040 0.178474470 0.583125180 H16 H 0.839481730 0.118791640 0.583966100 H17 H 0.501646150 0.137054710 0.291668290 O1 O 0.761018550 0.426582930 0.555471100 O2 O 0.516106180 0.439822540 0.343575400 O3 O 0.269567170 0.469851120 0.554850480 #END data_TH1_01350 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,-z _cell_length_a 18.6618 _cell_length_b 12.7102 _cell_length_c 14.5362 _cell_angle_alpha 90.0 _cell_angle_beta 115.7143 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.244519180 0.606043960 0.271849280 C2 C 0.055762150 0.800956150 -0.120455870 C3 C 0.150328820 0.767880550 0.456396630 C4 C 0.152572510 0.586240850 0.078737530 C5 C 0.107301780 0.636535250 -0.015276770 C6 C 0.098075720 0.658211330 0.581967790 C7 C 0.206685800 0.765598730 0.334959170 C8 C 0.118566070 0.828784630 0.517945140 C9 C 0.103303140 0.747039990 -0.021734360 C10 C 0.154142260 0.657295130 0.460996860 C11 C 0.021609370 0.624338780 -0.195045680 C12 C 0.145170790 0.806877710 0.067079570 C13 C 0.326067150 0.656867650 0.304144010 C14 C 0.184385170 0.600344430 0.402308940 C15 C 0.238095930 0.810410000 0.261960530 C16 C 0.189382360 0.757925640 0.158903560 C17 C 0.467761670 0.663541890 0.363183080 C18 C 0.192901500 0.646892250 0.164335680 C19 C 0.397462610 0.604589090 0.335851210 C20 C 0.210192050 0.654561370 0.340289840 C21 C 0.538898370 0.837153240 0.386823270 C22 C 0.177153320 0.821052950 0.392297140 C23 C 0.391295550 0.825315900 0.325491250 C24 C 0.322623760 0.767907170 0.298790610 C25 C 0.465158000 0.774150560 0.358194150 C26 C 0.609715010 0.668399850 0.422413780 C27 C 0.092778620 0.764516890 0.581076280 C28 C 0.015269990 0.730184130 -0.206493640 C29 C 0.611350590 0.774842700 0.419346960 N1 N 0.127697610 0.605185470 0.524144640 N2 N 0.066021480 0.577855930 -0.102802410 N3 N 0.540536890 0.613406700 0.395404420 H1 H 0.247208670 0.520374490 0.275995240 H2 H 0.130482250 0.526056410 0.527319030 H3 H 0.155265490 0.500909610 0.082901510 H4 H 0.068963170 0.498797600 -0.098004010 H5 H 0.140874530 0.891772330 0.059568630 H6 H 0.187075260 0.515010640 0.406413930 H7 H 0.235405070 0.895949790 0.257821930 H8 H 0.400121460 0.519255270 0.339978760 H9 H 0.173427570 0.906195720 0.390470530 H10 H 0.391297380 0.910532670 0.322494760 H11 H 0.542260810 0.534256780 0.398917200 H12 H 0.667052820 0.816091110 0.441210470 H13 H -0.020340670 0.764590770 -0.280499230 H14 H 0.069054100 0.804182100 0.627694690 H15 H -0.008022680 0.570518830 -0.258063540 H16 H 0.079221580 0.609161750 0.628366470 H17 H 0.662917930 0.620786120 0.446360340 O1 O 0.114732300 0.925221420 0.514968660 O2 O 0.537871130 0.933647700 0.383020360 O3 O 0.051507090 0.897208830 -0.127649570 #END data_TH1_01351 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,-y,1/2-z 3 -x,1/2+y,1/2-z 4 1/2-x,1/2-y,+z 5 -x,-y,-z 6 1/2-x,+y,1/2+z 7 +x,1/2-y,1/2+z 8 1/2+x,1/2+y,-z _cell_length_a 26.1263 _cell_length_b 17.2844 _cell_length_c 13.5638 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.664932970 0.466429460 0.242427930 C2 C 0.484141310 0.361820570 0.451657220 C3 C 0.781558200 0.348080900 0.409584480 C4 C 0.574512920 0.405122290 0.237706140 C5 C 0.531232020 0.380350950 0.291183760 C6 C 0.856633490 0.259368760 0.317150900 C7 C 0.706846350 0.429827140 0.397347860 C8 C 0.820585130 0.308893490 0.471829590 C9 C 0.529576540 0.387732720 0.394475980 C10 C 0.782235230 0.340850570 0.306234230 C11 C 0.447143590 0.323760090 0.292601220 C12 C 0.571785580 0.420234870 0.443855810 C13 C 0.670166080 0.550293870 0.276518230 C14 C 0.745041360 0.378276120 0.247932500 C15 C 0.662831630 0.480707140 0.433310780 C16 C 0.614060700 0.444440380 0.391783370 C17 C 0.679946390 0.687822630 0.259916380 C18 C 0.615229990 0.436702620 0.288071090 C19 C 0.675543980 0.614014190 0.216463980 C20 C 0.707962660 0.422094780 0.293633270 C21 C 0.683477260 0.773931640 0.409747920 C22 C 0.743180310 0.393260470 0.454132790 C23 C 0.673326900 0.630179360 0.422504190 C24 C 0.669027600 0.558096440 0.380224340 C25 C 0.678868620 0.696393490 0.363087110 C26 C 0.689769880 0.825415690 0.241585760 C27 C 0.858152960 0.263943980 0.416794240 C28 C 0.443100310 0.329206540 0.391911560 C29 C 0.689021110 0.837663260 0.340204390 N1 N 0.820049210 0.296348110 0.262604270 N2 N 0.489641590 0.348326590 0.242793350 N3 N 0.685409470 0.753088070 0.201631300 H1 H 0.665814680 0.460440930 0.162411080 H2 H 0.820461280 0.291255210 0.188642300 H3 H 0.575407560 0.399165640 0.158003150 H4 H 0.490909970 0.343096180 0.168883080 H5 H 0.569324300 0.425110110 0.523391770 H6 H 0.745904460 0.372327390 0.168227180 H7 H 0.661952720 0.486680700 0.513207390 H8 H 0.676424220 0.608028520 0.136763920 H9 H 0.743712960 0.397676300 0.533846850 H10 H 0.672639830 0.638720520 0.501667460 H11 H 0.686171610 0.746820210 0.127826290 H12 H 0.692561400 0.895595940 0.369559090 H13 H 0.408969730 0.309248760 0.429186700 H14 H 0.887589390 0.234006240 0.457878120 H15 H 0.417057410 0.299714000 0.246993540 H16 H 0.884208770 0.226265970 0.274999090 H17 H 0.693854990 0.872029030 0.188792690 O1 O 0.820635760 0.314471020 0.562047700 O2 O 0.682639050 0.782605060 0.499553540 O3 O 0.481970430 0.367741010 0.541742860 #END data_TH1_01352 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,+z 3 1/4-x,1/4+y,1/4+z 4 1/4+x,1/4-y,1/4+z 5 +x,1/2+y,1/2+z 6 -x,1/2-y,1/2+z 7 1/4-x,3/4+y,3/4+z 8 1/4+x,3/4-y,3/4+z 9 1/2+x,+y,1/2+z 10 1/2-x,-y,1/2+z 11 3/4-x,1/4+y,3/4+z 12 3/4+x,1/4-y,3/4+z 13 1/2+x,1/2+y,+z 14 1/2-x,1/2-y,+z 15 3/4-x,3/4+y,1/4+z 16 3/4+x,3/4-y,1/4+z _cell_length_a 49.4336 _cell_length_b 21.0935 _cell_length_c 10.7112 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.671581840 0.676184710 0.484638310 C2 C 0.633130060 0.499968750 0.860460070 C3 C 0.744434580 0.579941460 0.369615680 C4 C 0.632684290 0.607692580 0.574334350 C5 C 0.624088260 0.564893450 0.667345000 C6 C 0.755477000 0.556800890 0.118512340 C7 C 0.714764220 0.623185880 0.527246030 C8 C 0.769945080 0.546526590 0.336723430 C9 C 0.641966430 0.545080440 0.761879260 C10 C 0.726158540 0.599617080 0.276603410 C11 C 0.588957400 0.500114340 0.755942220 C12 C 0.668607800 0.568585960 0.762400100 C13 C 0.682226330 0.731369230 0.562851990 C14 C 0.702029480 0.631275600 0.308863550 C15 C 0.705023360 0.640298370 0.658334990 C16 C 0.677033170 0.610358740 0.671694380 C17 C 0.687301650 0.839612430 0.628244010 C18 C 0.658875050 0.629878840 0.577291970 C19 C 0.675629300 0.794331740 0.547775120 C20 C 0.696584610 0.642696260 0.432924870 C21 C 0.717860540 0.868183800 0.808035160 C22 C 0.738305280 0.592295150 0.495585130 C23 C 0.711769250 0.756166500 0.735703210 C24 C 0.700397640 0.711906800 0.657247290 C25 C 0.705425230 0.820862690 0.722622700 C26 C 0.692089550 0.948330200 0.692159090 C27 C 0.773896500 0.536645100 0.203292740 C28 C 0.605114780 0.479185790 0.849379890 C29 C 0.709647170 0.933479690 0.784724270 N1 N 0.732244950 0.587391320 0.152716150 N2 N 0.597884530 0.541669610 0.667056620 N3 N 0.681098630 0.903314430 0.615586160 H1 H 0.657563620 0.691225730 0.411822210 H2 H 0.719139240 0.601512740 0.086316830 H3 H 0.618727860 0.622685200 0.501785010 H4 H 0.585126990 0.555907380 0.599322670 H5 H 0.681874580 0.552412930 0.836418630 H6 H 0.688060240 0.646266150 0.236364960 H7 H 0.719020940 0.625275930 0.731035430 H8 H 0.661666750 0.809298340 0.475229990 H9 H 0.752789650 0.576545300 0.564949800 H10 H 0.725790180 0.743269160 0.809254000 H11 H 0.668125980 0.916624130 0.547990640 H12 H 0.718000080 0.970185380 0.843755470 H13 H 0.597454970 0.446298840 0.918312650 H14 H 0.792086370 0.512570070 0.173283210 H15 H 0.568094980 0.485212100 0.746201350 H16 H 0.758062820 0.549888790 0.019019360 H17 H 0.685752310 0.996559340 0.673439260 O1 O 0.786134080 0.528981240 0.416452990 O2 O 0.733712520 0.852786050 0.890867150 O3 O 0.648415640 0.482110950 0.943643930 #END data_TH1_01353 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,+y,1/2-z 4 1/2-x,1/2-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,-y,1/2+z 8 1/2+x,1/2+y,1/2-z _cell_length_a 16.9116 _cell_length_b 12.6402 _cell_length_c 23.7667 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.796954400 0.621136580 0.271805160 C2 C 0.669412740 0.849161680 0.463117580 C3 C 1.017533330 0.514014470 0.342963920 C4 C 0.680600530 0.655441730 0.340269060 C5 C 0.651696130 0.712495080 0.386915870 C6 C 1.063507410 0.302558490 0.336769150 C7 C 0.921753840 0.650194880 0.322040230 C8 C 1.094375730 0.482679660 0.368404200 C9 C 0.699254960 0.788503300 0.413893360 C10 C 0.968738840 0.439070360 0.316263480 C11 C 0.546280000 0.748586770 0.452061910 C12 C 0.776245330 0.806890270 0.393671110 C13 C 0.822486840 0.710172260 0.232319770 C14 C 0.895995650 0.469672560 0.292274810 C15 C 0.886050990 0.761191100 0.320926610 C16 C 0.804556010 0.751278140 0.348150700 C17 C 0.831188540 0.807225900 0.145680400 C18 C 0.756182040 0.675171850 0.321439690 C19 C 0.802541160 0.719804150 0.176378540 C20 C 0.873313260 0.574144400 0.295346050 C21 C 0.910003320 0.976120120 0.139779880 C22 C 0.992734300 0.620183490 0.345428020 C23 C 0.898800720 0.871574230 0.228953580 C24 C 0.870898200 0.786299320 0.258980260 C25 C 0.879444430 0.883597520 0.171723770 C26 C 0.839119570 0.903152830 0.058477060 C27 C 1.113165860 0.370604470 0.363025920 C28 C 0.588912250 0.822689210 0.479887020 C29 C 0.885728300 0.979345600 0.080964190 N1 N 0.993300000 0.334646460 0.313906020 N2 N 0.575961150 0.694553870 0.406919460 N3 N 0.812244700 0.819261060 0.089353190 H1 H 0.759606610 0.562422890 0.251215360 H2 H 0.958293380 0.281154890 0.294779990 H3 H 0.643419830 0.596949210 0.319748910 H4 H 0.542036220 0.640127400 0.387554060 H5 H 0.811368680 0.865904600 0.415363170 H6 H 0.858774990 0.411216650 0.271761740 H7 H 0.923344280 0.819810030 0.341488280 H8 H 0.765343060 0.661303030 0.155881300 H9 H 1.031639000 0.675945580 0.366270280 H10 H 0.936065550 0.931717010 0.247769030 H11 H 0.777708510 0.764519230 0.070803420 H12 H 0.906047990 1.044749160 0.055432310 H13 H 0.563764580 0.864092510 0.515465270 H14 H 1.168309260 0.342780780 0.380697130 H15 H 0.486397600 0.727870690 0.463898470 H16 H 1.076457150 0.219044090 0.332364790 H17 H 0.820480480 0.904211100 0.014877580 O1 O 1.137741470 0.546834860 0.391878750 O2 O 0.952171680 1.043537010 0.161723380 O3 O 0.709972640 0.915731570 0.487221470 #END data_TH1_01354 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 +z,+x,+y 3 +y,+z,+x 4 -x,-y,-z 5 -z,-x,-y 6 -y,-z,-x _cell_length_a 18.8862 _cell_length_b 18.8862 _cell_length_c 18.8862 _cell_angle_alpha 108.6509 _cell_angle_beta 108.6509 _cell_angle_gamma 108.6509 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.389274630 0.893720520 0.383702280 C2 C 0.184316640 0.903092150 0.086883720 C3 C 0.384515030 0.654580120 0.263599140 C4 C 0.370585290 0.974546390 0.297028370 C5 C 0.318924930 0.974429900 0.224052240 C6 C 0.533003150 0.640325470 0.301895220 C7 C 0.315711010 0.741544160 0.285716920 C8 C 0.378133300 0.570152210 0.219776480 C9 C 0.239349780 0.903939010 0.164076320 C10 C 0.463527170 0.726038560 0.323186500 C11 C 0.297116880 1.045546210 0.140130390 C12 C 0.211915990 0.833365900 0.177893150 C13 C 0.329628860 0.873875390 0.421483330 C14 C 0.468829880 0.805790440 0.364371410 C15 C 0.242461130 0.762631670 0.273807920 C16 C 0.262252970 0.833366220 0.249079350 C17 C 0.285367920 0.891338570 0.529026340 C18 C 0.342027350 0.904567140 0.308816210 C19 C 0.347784960 0.918098150 0.504221360 C20 C 0.395455550 0.812796600 0.345430340 C21 C 0.139346080 0.791713630 0.495653650 C22 C 0.310656970 0.663754490 0.245584600 C23 C 0.189003190 0.776633830 0.386132320 C24 C 0.249846800 0.802657140 0.361810220 C25 C 0.205664840 0.820524340 0.470231610 C26 C 0.242362960 0.909987450 0.637707110 C27 C 0.459093530 0.569150420 0.244009830 C28 C 0.220004040 0.979875180 0.080044840 C29 C 0.164510690 0.842473870 0.584370190 N1 N 0.536101610 0.716814450 0.340781710 N2 N 0.345762160 1.043781490 0.210274140 N3 N 0.301586520 0.934401620 0.611747120 H1 H 0.450819880 0.948670980 0.429767450 H2 H 0.592569820 0.768029440 0.383440590 H3 H 0.431894390 1.029266960 0.342927270 H4 H 0.402724640 1.094148540 0.253269170 H5 H 0.150353880 0.780103750 0.130532510 H6 H 0.530119780 0.860542870 0.410260100 H7 H 0.181011830 0.707761780 0.227808750 H8 H 0.409097040 0.972826910 0.550091310 H9 H 0.250815400 0.607531830 0.199415130 H10 H 0.127041510 0.722379890 0.342408370 H11 H 0.358659950 0.985053330 0.653710870 H12 H 0.119031890 0.824741270 0.606830390 H13 H 0.183027620 0.983189880 0.025248750 H14 H 0.458729360 0.509564110 0.214337200 H15 H 0.324660260 1.103095020 0.136146600 H16 H 0.593758460 0.640815860 0.320697640 H17 H 0.262192190 0.948445290 0.703806330 O1 O 0.309842740 0.507097360 0.167614300 O2 O 0.069478410 0.730110980 0.445340420 O3 O 0.114748740 0.842234470 0.033839220 #END data_TH1_01355 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 +x,-y,1/2+z 3 1/2+x,1/2+y,+z 4 1/2+x,1/2-y,1/2+z _cell_length_a 12.9382 _cell_length_b 23.8001 _cell_length_c 22.679 _cell_angle_alpha 90.0 _cell_angle_beta 153.1807 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.181417390 1.054753210 0.945165320 C2 C -0.053120520 0.984264280 0.588529510 C3 C -0.493127190 1.092816580 0.668370340 C4 C 0.212779600 0.981006080 0.877547150 C5 C 0.152011940 0.965320350 0.788731520 C6 C -0.647722690 1.049024790 0.696488390 C7 C -0.193607030 1.100808810 0.747864830 C8 C -0.727630810 1.107719140 0.569258990 C9 C 0.012075020 1.000360560 0.682814630 C10 C -0.351234520 1.057416170 0.774340200 C11 C 0.173175540 0.898752570 0.719914590 C12 C -0.066680870 1.051394200 0.666612920 C13 C 0.286435410 1.112790330 0.988780490 C14 C -0.129141600 1.043569760 0.867758840 C15 C -0.077466760 1.120265890 0.750190460 C16 C -0.007553110 1.066770710 0.753196770 C17 C 0.567035980 1.186182170 1.139600950 C18 C 0.133100910 1.031198330 0.859155520 C19 C 0.494745770 1.131055150 1.115921840 C20 C -0.052853860 1.065215680 0.853822870 C21 C 0.503129490 1.280294650 1.058810270 C22 C -0.410320930 1.114279710 0.656784150 C23 C 0.216707910 1.202199120 0.906191600 C24 C 0.145869060 1.148409180 0.882895140 C25 C 0.428700860 1.222077460 1.035042030 C26 C 0.850324050 1.259095670 1.292375710 C27 C -0.792730730 1.082803370 0.592378150 C28 C 0.039311400 0.930488040 0.616118690 C29 C 0.725632130 1.295718650 1.196341770 N1 N -0.433199230 1.036356710 0.785481010 N2 N 0.229212170 0.915117150 0.804407230 N3 N 0.775563300 1.205862380 1.266299130 H1 H 0.289931870 1.027289230 1.026894380 H2 H -0.331377940 1.011035210 0.861383900 H3 H 0.320858660 0.953661470 0.958966220 H4 H 0.329310660 0.890108460 0.880258000 H5 H -0.174124720 1.077424490 0.584096950 H6 H -0.020992760 1.016215040 0.949183040 H7 H -0.185832310 1.147686020 0.668578720 H8 H 0.602786290 1.103689530 1.197307760 H9 H -0.523742150 1.141414400 0.574109240 H10 H 0.114210370 1.230863220 0.827859040 H11 H 0.874268930 1.180106480 1.340965570 H12 H 0.789465390 1.337563450 1.220124930 H13 H -0.001994640 0.916383770 0.551018400 H14 H -0.961434070 1.092034380 0.523658810 H15 H 0.243417030 0.858699650 0.741982680 H16 H -0.693052070 1.030137430 0.715268880 H17 H 1.015948350 1.269796630 1.395075570 O1 O -0.853969520 1.138503140 0.476155530 O2 O 0.384944700 1.312238130 0.968968820 O3 O -0.175019590 1.014229810 0.495546220 #END data_TH1_01356 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,1/2+y,1/2-z 4 1/2-x,-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,1/2-y,1/2+z 8 1/2+x,+y,1/2-z _cell_length_a 28.05 _cell_length_b 21.0053 _cell_length_c 10.7015 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.445422760 0.213746210 0.765687950 C2 C 0.610390290 0.193312210 1.089891480 C3 C 0.333189520 0.199356910 1.039831600 C4 C 0.526883240 0.258200350 0.838946980 C5 C 0.566408000 0.251618400 0.919322220 C6 C 0.259191070 0.287803730 1.049309110 C7 C 0.405917340 0.162252090 0.943402350 C8 C 0.295688370 0.191447880 1.136812550 C9 C 0.568887930 0.200746430 1.004676260 C10 C 0.331624720 0.250235450 0.954344500 C11 C 0.642217540 0.290087530 0.992233350 C12 C 0.531312500 0.156407080 1.008813590 C13 C 0.444234990 0.148822970 0.701434210 C14 C 0.367374010 0.257266170 0.862753220 C15 C 0.449141720 0.119294830 0.922614750 C16 C 0.492707630 0.162756950 0.930442120 C17 C 0.440726540 0.075025930 0.530299510 C18 C 0.490662190 0.214061670 0.845154380 C19 C 0.441500170 0.138225990 0.574651190 C20 C 0.403921380 0.213558410 0.858111290 C21 C 0.441926620 -0.043378900 0.568473930 C22 C 0.370993280 0.155463960 1.032730330 C23 C 0.445498090 0.035829170 0.743183720 C24 C 0.446254420 0.097480890 0.786640390 C25 C 0.442718030 0.023471130 0.614148310 C26 C 0.437169990 0.001969120 0.357522870 C27 C 0.258582240 0.240000770 1.134232980 C28 C 0.646811810 0.242317400 1.076386270 C29 C 0.438979590 -0.049707450 0.433070250 N1 N 0.294378620 0.293356520 0.961565300 N2 N 0.603434440 0.295187050 0.915484530 N3 N 0.437987320 0.062718100 0.403366990 H1 H 0.443862880 0.253341560 0.699909050 H2 H 0.293329450 0.329724820 0.900301760 H3 H 0.525314580 0.297634330 0.773415100 H4 H 0.601584200 0.331552090 0.854343900 H5 H 0.534291230 0.117793070 1.075559250 H6 H 0.365834980 0.296698760 0.797213200 H7 H 0.450697650 0.079762370 0.988301440 H8 H 0.439943720 0.177676650 0.509156040 H9 H 0.371172020 0.116827210 1.099879240 H10 H 0.446977310 -0.004890440 0.805291140 H11 H 0.436565300 0.099679400 0.343539160 H12 H 0.438264260 -0.097173100 0.393948170 H13 H 0.677932710 0.239587150 1.135813050 H14 H 0.230244790 0.236907740 1.202500050 H15 H 0.668900460 0.326910140 0.980849640 H16 H 0.231939360 0.324299120 1.045949660 H17 H 0.434974460 -0.001790330 0.256739160 O1 O 0.296427780 0.147419100 1.212206430 O2 O 0.443617350 -0.088973030 0.640082720 O3 O 0.613207370 0.149299260 1.164983620 #END data_TH1_01357 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 41.8737 _cell_length_b 12.5639 _cell_length_c 13.7386 _cell_angle_alpha 90.0 _cell_angle_beta 134.9942 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.092866260 0.784197580 0.872681890 C2 C 0.030683990 1.205550080 0.630257360 C3 C 0.196581560 0.868725970 1.302687260 C4 C 0.026705500 0.916506410 0.706402430 C5 C 0.012904630 1.019811390 0.649767170 C6 C 0.199833910 0.777100200 1.494350500 C7 C 0.160252470 0.883825600 1.067596860 C8 C 0.233294720 0.901603840 1.449252560 C9 C 0.044836790 1.096360380 0.689287340 C10 C 0.164059960 0.793063080 1.260787330 C11 C -0.046769610 1.147056540 0.497561550 C12 C 0.090846380 1.068422350 0.786330440 C13 C 0.119777220 0.749377400 0.841311840 C14 C 0.129397320 0.762464130 1.121529630 C15 C 0.152559990 0.924227630 0.947462330 C16 C 0.104378050 0.967636800 0.841718970 C17 C 0.142333700 0.635067890 0.758540570 C18 C 0.071964580 0.891512210 0.801137890 C19 C 0.114635850 0.655121030 0.780293990 C20 C 0.127806890 0.807751510 1.026889240 C21 C 0.204166920 0.689857760 0.776073100 C22 C 0.194060770 0.913591050 1.203560120 C23 C 0.179219790 0.805716750 0.860595920 C24 C 0.152217790 0.825421780 0.881914870 C25 C 0.174767800 0.710125780 0.798487040 C26 C 0.164394810 0.519336330 0.675010280 C27 C 0.232132840 0.849348340 1.541429030 C28 C -0.017821090 1.224333100 0.531101840 C29 C 0.196209280 0.588097190 0.710968040 N1 N 0.166626950 0.749051980 1.358572540 N2 N -0.032348680 1.047544070 0.554270170 N3 N 0.138032320 0.541062280 0.697455260 H1 H 0.067842980 0.725499280 0.841338750 H2 H 0.143321840 0.694926650 1.328363190 H3 H 0.001791680 0.858015510 0.675213900 H4 H -0.055138450 0.992647280 0.526147450 H5 H 0.114584620 1.129152620 0.814611500 H6 H 0.104464860 0.703999420 1.090262020 H7 H 0.177545600 0.982840170 0.978765930 H8 H 0.089709610 0.596666810 0.749094370 H9 H 0.219603400 0.971607860 1.239120340 H10 H 0.204501890 0.861858710 0.890176450 H11 H 0.114803050 0.487468170 0.668955190 H12 H 0.216539500 0.568601900 0.691855130 H13 H -0.030277290 1.302300490 0.484438880 H14 H 0.257959850 0.869873510 1.649490010 H15 H -0.082905880 1.159520870 0.424119920 H16 H 0.198423900 0.737462190 1.561261710 H17 H 0.157999680 0.443388340 0.626555460 O1 O 0.261958580 0.967463140 1.487820780 O2 O 0.232651680 0.754282820 0.810215050 O3 O 0.058009230 1.273421240 0.663422850 #END data_TH1_01358 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 3/4-y,1/4+x,1/4+z 3 -x,1/2-y,+z 4 1/4+y,1/4-x,1/4+z 5 1/2+x,1/2+y,1/2+z 6 1/4-y,3/4+x,3/4+z 7 1/2-x,-y,1/2+z 8 3/4+y,3/4-x,3/4+z 9 -x,-y,-z 10 1/4+y,3/4-x,3/4-z 11 +x,1/2+y,-z 12 3/4-y,3/4+x,3/4-z 13 1/2-x,1/2-y,1/2-z 14 3/4+y,1/4-x,1/4-z 15 1/2+x,+y,1/2-z 16 1/4-y,1/4+x,1/4-z _cell_length_a 17.9311 _cell_length_b 17.9311 _cell_length_c 36.454 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.126603210 0.392443800 -0.105903710 C2 C -0.077471220 0.392331500 0.017520020 C3 C 0.101506720 0.164684460 -0.141961650 C4 C 0.015341230 0.453061440 -0.071795430 C5 C -0.033234410 0.451152500 -0.041393420 C6 C 0.071912370 0.130165230 -0.215084670 C7 C 0.123947740 0.257437990 -0.095198740 C8 C 0.093550630 0.084938940 -0.152450580 C9 C -0.026570980 0.394911510 -0.014659370 C10 C 0.094343770 0.221818340 -0.168201630 C11 C -0.136263630 0.504287420 -0.008214990 C12 C 0.029339810 0.340443890 -0.018666300 C13 C 0.202929040 0.392337820 -0.087286100 C14 C 0.102007530 0.297251060 -0.157948610 C15 C 0.140083820 0.287893990 -0.056874930 C16 C 0.076797260 0.342217330 -0.048321340 C17 C 0.327921730 0.433093280 -0.074733950 C18 C 0.069507650 0.399004960 -0.074970720 C19 C 0.260703430 0.440794810 -0.094444740 C20 C 0.116628660 0.314272700 -0.121821580 C21 C 0.406601270 0.368117840 -0.027172610 C22 C 0.116453450 0.183845080 -0.105256200 C23 C 0.275939120 0.328115860 -0.041430900 C24 C 0.210294440 0.335546570 -0.060643400 C25 C 0.335983530 0.376780640 -0.048130260 C26 C 0.452975290 0.474830840 -0.062607710 C27 C 0.078144840 0.072584110 -0.191233750 C28 C -0.132862160 0.451787310 0.018445750 C29 C 0.464368580 0.421927130 -0.036686950 N1 N 0.079631580 0.202790510 -0.204302450 N2 N -0.088321110 0.504668610 -0.037381280 N3 N 0.387109990 0.480897840 -0.081270410 H1 H 0.120949800 0.436268740 -0.126457210 H2 H 0.074529260 0.243761720 -0.223032380 H3 H 0.009727800 0.496703200 -0.092275120 H4 H -0.092990560 0.544856450 -0.056544180 H5 H 0.033007800 0.297896200 0.002380930 H6 H 0.096380630 0.340922740 -0.178412010 H7 H 0.145724510 0.244131990 -0.036353970 H8 H 0.255055690 0.484438590 -0.114921100 H9 H 0.121653280 0.138566100 -0.085720020 H10 H 0.283913800 0.285351880 -0.020781710 H11 H 0.381219070 0.521150460 -0.100318660 H12 H 0.517121280 0.418559040 -0.022397110 H13 H -0.171598100 0.452992390 0.041180400 H14 H 0.071738660 0.015718270 -0.200610520 H15 H -0.177011890 0.548880190 -0.007991630 H16 H 0.060486980 0.122080360 -0.243989860 H17 H 0.495220680 0.515277110 -0.070044030 O1 O 0.099581640 0.034319770 -0.129976560 O2 O 0.414731730 0.319363490 -0.003876230 O3 O -0.072575130 0.343739710 0.041115500 #END data_TH1_01359 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,-z _cell_length_a 11.0724 _cell_length_b 15.5677 _cell_length_c 9.2063 _cell_angle_alpha 63.7601 _cell_angle_beta 86.7484 _cell_angle_gamma 88.8151 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.332137760 0.212558760 0.486177840 C2 C 0.178756610 -0.143341490 1.031979310 C3 C 0.436474840 0.371960270 0.741604220 C4 C 0.343800650 0.027547680 0.636456750 C5 C 0.304351440 -0.057439210 0.770930400 C6 C 0.660648090 0.463407850 0.676620770 C7 C 0.295201810 0.275134700 0.686759140 C8 C 0.466413120 0.425662730 0.834286940 C9 C 0.221019000 -0.054193940 0.889651820 C10 C 0.518973200 0.367059170 0.623461700 C11 C 0.310568000 -0.229145510 0.917271740 C12 C 0.177446450 0.035198970 0.872418400 C13 C 0.212292460 0.258397830 0.416572380 C14 C 0.489623090 0.315942300 0.536282790 C15 C 0.178068100 0.220509050 0.703937040 C16 C 0.215851850 0.118219850 0.741256400 C17 C 0.068142540 0.333557970 0.212452640 C18 C 0.299558710 0.113957040 0.622892520 C19 C 0.183320960 0.293179710 0.257038340 C20 C 0.378866200 0.270781030 0.568431190 C21 C -0.137831050 0.380739610 0.283428780 C22 C 0.324000950 0.325062110 0.771723490 C23 C 0.016160680 0.302171520 0.491084120 C24 C 0.128535140 0.262742140 0.534819520 C25 C -0.016101140 0.338319870 0.329011300 C26 C -0.074824190 0.408770810 0.006093100 C27 C 0.585491610 0.470929870 0.791708260 C28 C 0.230659600 -0.231033030 1.035633450 C29 C -0.159953770 0.415540800 0.112097110 N1 N 0.629591280 0.413281560 0.594091660 N2 N 0.347094850 -0.145513660 0.788235410 N3 N 0.036144020 0.369197950 0.053045610 H1 H 0.396727410 0.209226070 0.394898230 H2 H 0.688482740 0.409681490 0.509502280 H3 H 0.408138690 0.024260410 0.545510370 H4 H 0.406721490 -0.147666690 0.703146890 H5 H 0.113393790 0.035270070 0.965888480 H6 H 0.553930940 0.312602930 0.445350630 H7 H 0.113583600 0.223836760 0.795085850 H8 H 0.247681050 0.289854900 0.166144940 H9 H 0.262495350 0.330201490 0.863417900 H10 H -0.050707550 0.306906330 0.577894740 H11 H 0.096564650 0.365717810 -0.030154990 H12 H -0.246920810 0.447244210 0.071200120 H13 H 0.203532220 -0.298375200 1.136210750 H14 H 0.612691660 0.511102610 0.854905320 H15 H 0.350065810 -0.293541350 0.917906080 H16 H 0.749430100 0.496536850 0.643353750 H17 H -0.089612260 0.434221400 -0.121611200 O1 O 0.395723260 0.430755950 0.937800680 O2 O -0.212527060 0.385575790 0.383255700 O3 O 0.106174650 -0.142008120 1.136807700 #END data_TH1_01360 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,-z _cell_length_a 8.5211 _cell_length_b 15.0431 _cell_length_c 10.9928 _cell_angle_alpha 88.2056 _cell_angle_beta 112.5903 _cell_angle_gamma 76.4699 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.642780850 0.205767850 0.737890850 C2 C 0.687244450 0.570027730 0.879176980 C3 C 0.100631620 0.271572440 0.455462760 C4 C 0.803790760 0.334944130 0.767716070 C5 C 0.810130860 0.423794080 0.802794970 C6 C 0.007876990 0.214118930 0.204610420 C7 C 0.326438460 0.276750040 0.669113740 C8 C -0.088858890 0.296725340 0.363160250 C9 C 0.681906580 0.476255170 0.841953530 C10 C 0.231110580 0.219908350 0.417801440 C11 C 0.952462180 0.546779590 0.832622500 C12 C 0.546888110 0.438813220 0.845654780 C13 C 0.638436930 0.157866980 0.860720510 C14 C 0.410403720 0.196434810 0.506142000 C15 C 0.404175820 0.301329210 0.809907520 C16 C 0.540487050 0.352109280 0.811446610 C17 C 0.724443120 0.038657550 1.042092420 C18 C 0.670081610 0.300147050 0.772309830 C19 C 0.745582320 0.073291310 0.930295920 C20 C 0.456152330 0.224833470 0.630054250 C21 C 0.572373510 0.053809850 1.199898120 C22 C 0.151509440 0.299593540 0.582763340 C23 C 0.488387040 0.175839490 1.009051690 C24 C 0.508824850 0.209748760 0.899908530 C25 C 0.595882750 0.089626390 1.082172890 C26 C 0.812678440 -0.081582410 1.223059680 C27 C -0.124029540 0.263599520 0.234590980 C28 C 0.833384620 0.600782070 0.871129410 C29 C 0.691694950 -0.036103840 1.266853080 N1 N 0.180640420 0.192432980 0.292457680 N2 N 0.942820750 0.460831030 0.799217730 N3 N 0.830026610 -0.046168120 1.114236420 H1 H 0.742798650 0.165710860 0.707695880 H2 H 0.274221540 0.155469780 0.265718920 H3 H 0.903386500 0.295022360 0.737629970 H4 H 1.034424370 0.423174480 0.771161680 H5 H 0.450182680 0.480940740 0.876208230 H6 H 0.510074640 0.156536260 0.476108460 H7 H 0.304301520 0.341329000 0.840046580 H8 H 0.845186950 0.033406220 0.900187730 H9 H 0.047906660 0.339279790 0.608741230 H10 H 0.390657480 0.213374100 1.042456810 H11 H 0.921929120 -0.082521020 1.085378780 H12 H 0.681192120 -0.065958360 1.353280250 H13 H 0.844584350 0.668490090 0.896933300 H14 H -0.259449470 0.279654300 0.162927870 H15 H 1.061897120 0.568439660 0.826063520 H16 H -0.015690010 0.188927890 0.109634030 H17 H 0.902431020 -0.148425430 1.271499030 O1 O -0.204578970 0.341746510 0.394128290 O2 O 0.461003430 0.097191330 1.236405100 O3 O 0.576643860 0.616858700 0.913542910 #END data_TH1_01361 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 +x,-y,1/2+z 3 1/2+x,1/2+y,+z 4 1/2+x,1/2-y,1/2+z _cell_length_a 10.8616 _cell_length_b 24.954 _cell_length_c 15.9438 _cell_angle_alpha 90.0 _cell_angle_beta 83.8592 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.293401530 0.446975860 0.464662840 C2 C 0.433041140 0.651753290 0.598161240 C3 C 0.132373010 0.371752000 0.694222750 C4 C 0.289335420 0.550647630 0.457812030 C5 C 0.325045760 0.599633690 0.492055910 C6 C -0.101353180 0.324503640 0.705257500 C7 C 0.297188350 0.419386820 0.612002650 C8 C 0.082616680 0.346536300 0.775342750 C9 C 0.394840750 0.600342750 0.561515090 C10 C 0.063594240 0.371931280 0.624250070 C11 C 0.325118950 0.695994690 0.489623710 C12 C 0.428626210 0.551404360 0.596465920 C13 C 0.417749260 0.418377580 0.446488410 C14 C 0.111696040 0.395952370 0.547629380 C15 C 0.422379150 0.447191040 0.593066390 C16 C 0.393850880 0.503555790 0.563129020 C17 C 0.579408810 0.369462640 0.365179430 C18 C 0.323775280 0.503406950 0.493364090 C19 C 0.462149260 0.394275900 0.371612920 C20 C 0.227164610 0.419286910 0.542212010 C21 C 0.773959630 0.343239650 0.428109530 C22 C 0.250094310 0.395920890 0.686734230 C23 C 0.602308440 0.394243530 0.509831190 C24 C 0.487879170 0.418478410 0.516226690 C25 C 0.650184940 0.369279100 0.434148550 C26 C 0.740132110 0.320467290 0.282613990 C27 C -0.040060400 0.322946960 0.774866010 C28 C 0.392200920 0.699485600 0.556305160 C29 C 0.812836040 0.318862120 0.346490920 N1 N -0.052230060 0.348116900 0.631810620 N2 N 0.291908370 0.647857650 0.457807090 N3 N 0.626758220 0.344858540 0.290782720 H1 H 0.239329750 0.446885850 0.410839060 H2 H -0.101281750 0.348290910 0.581662710 H3 H 0.235472410 0.550539930 0.404201450 H4 H 0.241961330 0.647255660 0.408111890 H5 H 0.482345270 0.553312750 0.649906930 H6 H 0.057869520 0.395872440 0.494000290 H7 H 0.476360620 0.447281240 0.646813060 H8 H 0.408262560 0.394190280 0.318014170 H9 H 0.300709340 0.395109920 0.741744760 H10 H 0.659059320 0.393406580 0.561759990 H11 H 0.575956690 0.345037400 0.241513680 H12 H 0.902099160 0.299247920 0.338068630 H13 H 0.417025140 0.738177440 0.580024560 H14 H -0.081420040 0.303965970 0.832049240 H15 H 0.293971760 0.731003670 0.457715950 H16 H -0.192540120 0.307198880 0.703707430 H17 H 0.767443490 0.302585390 0.221547300 O1 O 0.141139090 0.345978610 0.837072230 O2 O 0.837064120 0.342637230 0.487537520 O3 O 0.493869200 0.653212800 0.658724840 #END data_TH1_01362 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 18.45 _cell_length_b 10.7152 _cell_length_c 29.1508 _cell_angle_alpha 90.0 _cell_angle_beta 96.1098 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.078975710 0.989309790 0.860088520 C2 C 0.084647620 1.262006940 1.032283290 C3 C 0.217294190 0.678529750 0.905071810 C4 C 0.008772310 1.098639410 0.921135970 C5 C 0.012391470 1.164753700 0.963138560 C6 C 0.173848140 0.432878170 0.886555640 C7 C 0.191499930 0.899228160 0.898767860 C8 C 0.267764690 0.575990610 0.921613270 C9 C 0.080150720 1.192337540 0.987953880 C10 C 0.149002120 0.652938630 0.880579530 C11 C -0.049032020 1.267810690 1.021265170 C12 C 0.144430810 1.152977920 0.970269390 C13 C 0.127634230 1.068498290 0.832361500 C14 C 0.101581800 0.750908800 0.865050900 C15 C 0.204901780 1.039104580 0.905292470 C16 C 0.141003230 1.088436680 0.929281560 C17 C 0.161356230 1.184083170 0.767323040 C18 C 0.072604650 1.061349130 0.904701500 C19 C 0.109975290 1.111778040 0.788103180 C20 C 0.123072240 0.872245910 0.874206670 C21 C 0.284313720 1.287894060 0.769822750 C22 C 0.237713250 0.803488700 0.913895670 C23 C 0.246142820 1.166180100 0.836565140 C24 C 0.196064190 1.095590960 0.856900620 C25 C 0.229692610 1.211736780 0.791379870 C26 C 0.194005990 1.299364050 0.701785500 C27 C 0.240206000 0.451056800 0.910266950 C28 C 0.014297450 1.297328160 1.046808030 C29 C 0.260633180 1.329299540 0.722994940 N1 N 0.129056870 0.529872640 0.871949250 N2 N -0.050774880 1.203581920 0.980633210 N3 N 0.145323040 1.229032160 0.722858700 H1 H 0.026187800 0.968431160 0.841140390 H2 H 0.080167320 0.511776650 0.854417630 H3 H -0.043797140 1.077819990 0.902251990 H4 H -0.099198930 1.183737180 0.962821150 H5 H 0.195723520 1.175658390 0.990196570 H6 H 0.048995750 0.730156590 0.846175950 H7 H 0.257609480 1.059943150 0.924214000 H8 H 0.057391550 1.090957480 0.769237820 H9 H 0.290637850 0.820075790 0.932832910 H10 H 0.299212290 1.189088970 0.854157220 H11 H 0.096393760 1.209130580 0.705709120 H12 H 0.297946680 1.385104910 0.705399550 H13 H 0.013875370 1.348232480 1.078816700 H14 H 0.274385670 0.372366040 0.921356930 H15 H -0.101809390 1.293267320 1.031493430 H16 H 0.152457430 0.340775740 0.877810480 H17 H 0.175459500 1.329271160 0.667015650 O1 O 0.327523970 0.596385360 0.943033130 O2 O 0.344196850 1.312983010 0.790222520 O3 O 0.143196410 1.286924960 1.054436810 #END data_TH1_01363 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 +z,+x,+y 3 +y,+z,+x 4 -x,-y,-z 5 -z,-x,-y 6 -y,-z,-x _cell_length_a 19.0192 _cell_length_b 19.0192 _cell_length_c 19.0192 _cell_angle_alpha 113.6111 _cell_angle_beta 113.6111 _cell_angle_gamma 113.6111 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.783195150 0.273355890 0.409343200 C2 C 0.668108810 -0.110020010 0.120465000 C3 C 0.783431520 0.241241640 0.621454280 C4 C 0.818937590 0.178331290 0.307629680 C5 C 0.788501210 0.083555160 0.237152800 C6 C 0.950826000 0.397696050 0.833543110 C7 C 0.703991560 0.177830280 0.449759480 C8 C 0.778217830 0.224910210 0.690037220 C9 C 0.700954630 -0.009605480 0.194861730 C10 C 0.870659530 0.333427510 0.662090380 C11 C 0.816832570 -0.009955270 0.140327360 C12 C 0.644018040 -0.006965680 0.223891770 C13 C 0.684646260 0.253455780 0.349042190 C14 C 0.874762770 0.348089730 0.596333450 C15 C 0.621082100 0.102246570 0.332293290 C16 C 0.673611620 0.085464170 0.292669790 C17 C 0.579979130 0.286555920 0.276360350 C18 C 0.761681770 0.178463230 0.334564110 C19 C 0.677269500 0.316243170 0.334261170 C20 C 0.792046220 0.270775620 0.491565750 C21 C 0.388625370 0.162078630 0.173033420 C22 C 0.700120720 0.163656810 0.514057050 C23 C 0.501638270 0.131644520 0.250660180 C24 C 0.596531720 0.160498590 0.307155170 C25 C 0.491627220 0.194183590 0.234225250 C26 C 0.476617070 0.321242510 0.204282830 C27 C 0.869330940 0.310975540 0.799488650 C28 C 0.733519920 -0.102214220 0.096858060 C29 C 0.388693280 0.233479250 0.161688890 N1 N 0.952528500 0.409638580 0.767812160 N2 N 0.844394480 0.080717870 0.208458250 N3 N 0.569892370 0.347950200 0.260068170 H1 H 0.851155070 0.345084480 0.441645710 H2 H 1.014864490 0.475538920 0.796721200 H3 H 0.886627520 0.249796380 0.339826080 H4 H 0.907012880 0.147470190 0.238818720 H5 H 0.577030720 -0.080002520 0.189974710 H6 H 0.942440120 0.419523970 0.628474550 H7 H 0.553229840 0.030626940 0.300045720 H8 H 0.744979040 0.387688720 0.366453300 H9 H 0.634104250 0.093602340 0.485201030 H10 H 0.432164950 0.061029080 0.217212310 H11 H 0.633213470 0.414013060 0.290289270 H12 H 0.316062450 0.214491750 0.117969510 H13 H 0.713713910 -0.172624250 0.043210200 H14 H 0.870313310 0.303850010 0.853441830 H15 H 0.866317880 -0.002632140 0.123721600 H16 H 1.019171040 0.462423300 0.914544300 H17 H 0.478181240 0.375212030 0.196680110 O1 O 0.702865700 0.145074050 0.656096130 O2 O 0.310684660 0.081848780 0.135688630 O3 O 0.592034800 -0.192068730 0.082767330 #END data_TH1_01364 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 11.0719 _cell_length_b 32.3513 _cell_length_c 10.8126 _cell_angle_alpha 90.0 _cell_angle_beta 42.9358 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.018937980 0.599132950 0.739760260 C2 C 0.342348870 0.645138890 0.964046880 C3 C 0.443477250 0.526912050 0.264048110 C4 C 0.000110940 0.603430570 0.992693670 C5 C 0.083134230 0.615020980 1.042027290 C6 C 0.383981750 0.447946840 0.214205820 C7 C 0.329304610 0.588571080 0.447234170 C8 C 0.596024740 0.503777960 0.096766390 C9 C 0.253477190 0.632790410 0.913600240 C10 C 0.272399230 0.509552700 0.394997260 C11 C 0.075250860 0.619987260 1.269787920 C12 C 0.340155580 0.638858300 0.734808110 C13 C 0.026428420 0.639354560 0.660311710 C14 C 0.128703810 0.531772380 0.553110740 C15 C 0.333852520 0.631912450 0.499815670 C16 C 0.259332060 0.627563460 0.686412810 C17 C -0.084144450 0.695145280 0.618658960 C18 C 0.088232340 0.609752330 0.816706170 C19 C -0.113536910 0.657867160 0.705071250 C20 C 0.158168270 0.570781050 0.577663860 C21 C 0.118145930 0.752527280 0.396570660 C22 C 0.469394220 0.566839570 0.292991510 C23 C 0.225931570 0.693568440 0.445736440 C24 C 0.197493310 0.657182810 0.529929900 C25 C 0.085552020 0.713223570 0.488588800 C26 C -0.197679560 0.750717090 0.579064760 C27 C 0.551649230 0.462834530 0.083082500 C28 C 0.238727440 0.637210560 1.153004570 C29 C -0.037900480 0.769710880 0.452904040 N1 N 0.247303990 0.470253210 0.366141930 N2 N -0.001822060 0.609078340 1.217862700 N3 N -0.222034100 0.714556220 0.660540450 H1 H -0.113069520 0.585390160 0.840342290 H2 H 0.124781160 0.457892470 0.460016940 H3 H -0.131375070 0.589739570 1.092837140 H4 H -0.123696840 0.596356590 1.309530630 H5 H 0.471182430 0.652603730 0.639160050 H6 H -0.002808630 0.518095920 0.653335290 H7 H 0.465666280 0.645631400 0.399382700 H8 H -0.245007380 0.644168730 0.805255640 H9 H 0.602668710 0.579332040 0.189624350 H10 H 0.354964800 0.708268800 0.345037680 H11 H -0.343347320 0.701565690 0.753648510 H12 H -0.022877510 0.798302110 0.390870830 H13 H 0.296126990 0.645503380 1.198216070 H14 H 0.656960640 0.444427490 -0.035570440 H15 H -0.003706490 0.613870600 1.410634260 H16 H 0.348489230 0.417609190 0.206411060 H17 H -0.315081170 0.763015220 0.622628930 O1 O 0.746186780 0.518373570 -0.018975340 O2 O 0.265141120 0.768770410 0.282762930 O3 O 0.490841350 0.660665070 0.854032580 #END data_TH1_01365 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 -x,-y,-z 4 +x,-y,1/2+z _cell_length_a 15.8097 _cell_length_b 11.8011 _cell_length_c 15.1734 _cell_angle_alpha 90.0 _cell_angle_beta 99.2383 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.733208170 0.696241640 0.529378330 C2 C 0.393991460 0.824457410 0.592807880 C3 C 0.838003290 0.566183500 0.789767310 C4 C 0.568526460 0.687713490 0.481662740 C5 C 0.487161820 0.720651100 0.499311770 C6 C 0.916420760 0.354180150 0.810566360 C7 C 0.765670040 0.710313030 0.692576290 C8 C 0.872735920 0.526731920 0.881524820 C9 C 0.479450300 0.789180520 0.573526220 C10 C 0.844321270 0.498517370 0.714714670 C11 C 0.333722010 0.716515180 0.459177670 C12 C 0.554183520 0.824508350 0.630064950 C13 C 0.778115340 0.810501550 0.526577070 C14 C 0.811171200 0.536787410 0.628009660 C15 C 0.720700080 0.822929530 0.666998530 C16 C 0.633648340 0.792439900 0.612945420 C17 C 0.859693220 0.955845950 0.467902380 C18 C 0.640495200 0.723609600 0.538185370 C19 C 0.821613900 0.847504260 0.460321440 C20 C 0.772440000 0.641526680 0.617772560 C21 C 0.893319830 1.139685800 0.550716570 C22 C 0.798064930 0.672824420 0.777151140 C23 C 0.808548230 0.985102050 0.608615170 C24 C 0.771346190 0.879382030 0.601330430 C25 C 0.853426320 1.025282730 0.541996840 C26 C 0.941512810 1.100253240 0.407924180 C27 C 0.912453490 0.415004420 0.885490470 C28 C 0.321837310 0.782257790 0.529330030 C29 C 0.937875880 1.171194520 0.477385500 N1 N 0.883656790 0.393608710 0.727340350 N2 N 0.413502060 0.685993520 0.443802610 N3 N 0.903905710 0.995609660 0.402451950 H1 H 0.738451110 0.643130240 0.471690800 H2 H 0.888108100 0.345332900 0.673543290 H3 H 0.573777470 0.634808250 0.424210540 H4 H 0.419170500 0.636956870 0.390741750 H5 H 0.546077280 0.877194850 0.686633260 H6 H 0.816378770 0.483913340 0.570528900 H7 H 0.715464360 0.875953030 0.724602810 H8 H 0.826829200 0.794577080 0.402871910 H9 H 0.794224520 0.722874360 0.836283100 H10 H 0.804885270 1.040591980 0.664809890 H11 H 0.908310500 0.945782560 0.349493540 H12 H 0.968293940 1.253473730 0.479796590 H13 H 0.257887100 0.804954250 0.539699360 H14 H 0.938966010 0.381471260 0.950399670 H15 H 0.280915130 0.684390720 0.411324820 H16 H 0.945670420 0.271045930 0.812188710 H17 H 0.974309890 1.122181720 0.352849930 O1 O 0.867835590 0.584464950 0.947808390 O2 O 0.888592400 1.201482310 0.614816430 O3 O 0.385926830 0.884148960 0.657188190 #END data_TH1_01366 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,1/2+y,1/2-z 4 1/2-x,-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,1/2-y,1/2+z 8 1/2+x,+y,1/2-z _cell_length_a 16.1253 _cell_length_b 21.7852 _cell_length_c 15.7004 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.601022640 0.263859090 0.055259660 C2 C 0.896084260 0.375966620 -0.087598060 C3 C 0.707825230 0.098378750 0.158880820 C4 C 0.696564520 0.358853890 0.040836670 C5 C 0.768818430 0.384486310 0.004875520 C6 C 0.678562620 0.062786050 0.326749180 C7 C 0.685885780 0.170756560 0.044540860 C8 C 0.746640890 0.040764720 0.190348770 C9 C 0.819743050 0.349429550 -0.049298460 C10 C 0.657337380 0.134410300 0.212248180 C11 C 0.860472820 0.470765400 -0.011522830 C12 C 0.797581870 0.288293370 -0.067168830 C13 C 0.555116740 0.241034320 -0.023741840 C14 C 0.620833720 0.188955610 0.181730610 C15 C 0.694101380 0.198086570 -0.044666990 C16 C 0.727086850 0.263199020 -0.032125210 C17 C 0.440294220 0.227822790 -0.119398700 C18 C 0.676483770 0.298906630 0.022172120 C19 C 0.473372060 0.252422080 -0.043596120 C20 C 0.635308840 0.206516880 0.098796340 C21 C 0.455749120 0.165976720 -0.254157260 C22 C 0.721459690 0.117531910 0.074434910 C23 C 0.573262770 0.181324960 -0.152025110 C24 C 0.605651090 0.205294060 -0.078065930 C25 C 0.489946500 0.192157820 -0.174051150 C26 C 0.324473470 0.215169940 -0.214288340 C27 C 0.727700790 0.026068420 0.278797700 C28 C 0.912084970 0.439590070 -0.064067010 C29 C 0.368815810 0.180524380 -0.269577710 N1 N 0.644034890 0.115445230 0.295322480 N2 N 0.790796110 0.444633320 0.022361790 N3 N 0.358321570 0.238401360 -0.141236450 H1 H 0.562006640 0.291429920 0.097151610 H2 H 0.607887060 0.141296880 0.333396480 H3 H 0.657685750 0.386299840 0.082569500 H4 H 0.754270160 0.469631880 0.061145300 H5 H 0.838084340 0.262524500 -0.109097340 H6 H 0.581966570 0.216432940 0.223435190 H7 H 0.733062240 0.170556150 -0.086490150 H8 H 0.434524500 0.279883180 -0.001851820 H9 H 0.760623140 0.088779870 0.034971130 H10 H 0.609847700 0.153687080 -0.195434570 H11 H 0.322906600 0.263933010 -0.102036770 H12 H 0.340257960 0.162797130 -0.326849750 H13 H 0.966749150 0.461547590 -0.089855380 H14 H 0.754113510 -0.015306880 0.305509200 H15 H 0.871333520 0.518049540 0.006661790 H16 H 0.663799860 0.052621100 0.392558940 H17 H 0.259839400 0.226455930 -0.224666200 O1 O 0.790868990 0.008728910 0.144818030 O2 O 0.498026970 0.134750620 -0.302630140 O3 O 0.941304310 0.346144300 -0.134959100 #END data_TH1_01367 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 1/2-x,1/2+y,-z 4 -x,-y,+z _cell_length_a 26.8816 _cell_length_b 9.9172 _cell_length_c 11.5404 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.584387820 0.696010630 0.577008130 C2 C 0.785757080 0.754248500 0.750273240 C3 C 0.502927650 0.729645040 0.897769110 C4 C 0.670252040 0.813645670 0.565061530 C5 C 0.718919460 0.824855310 0.609601180 C6 C 0.423194100 0.907320900 0.920925370 C7 C 0.568054360 0.634134630 0.779215510 C8 C 0.476528260 0.735948080 1.010872680 C9 C 0.734526030 0.743333810 0.702582380 C10 C 0.488220560 0.811223040 0.804032560 C11 C 0.799561570 0.929633230 0.603769290 C12 C 0.700848090 0.650232560 0.750687950 C13 C 0.581277490 0.545632330 0.549248730 C14 C 0.513518630 0.804398370 0.697164670 C15 C 0.612312390 0.544167760 0.748924720 C16 C 0.653333790 0.639157240 0.707332460 C17 C 0.565005160 0.348477450 0.434540720 C18 C 0.638135120 0.721621540 0.613926580 C19 C 0.565688060 0.490001840 0.446126350 C20 C 0.552904620 0.716605610 0.685771660 C21 C 0.579452150 0.115746680 0.515641390 C22 C 0.543317980 0.640926970 0.883454700 C23 C 0.595755770 0.324959290 0.631151840 C24 C 0.596444260 0.463067470 0.642617790 C25 C 0.580014020 0.265113390 0.526845870 C26 C 0.548450590 0.152401580 0.318142950 C27 C 0.435431480 0.831718460 1.014418210 C28 C 0.816911940 0.854338780 0.692956850 C29 C 0.562391750 0.066568710 0.403461160 N1 N 0.448459820 0.898436680 0.818380870 N2 N 0.752140620 0.916407640 0.562455710 N3 N 0.549527130 0.289296240 0.332000280 H1 H 0.572681360 0.759667110 0.504944900 H2 H 0.437999510 0.956713460 0.751193710 H3 H 0.658575910 0.877035800 0.493284380 H4 H 0.740893420 0.974641790 0.495934290 H5 H 0.714000780 0.588967830 0.822190540 H6 H 0.501871330 0.867786080 0.625360420 H7 H 0.624000110 0.480615520 0.820885070 H8 H 0.554026790 0.553437030 0.374365490 H9 H 0.553718330 0.579483000 0.957266140 H10 H 0.607072350 0.258014430 0.700567960 H11 H 0.538803390 0.349139020 0.266066650 H12 H 0.561117810 -0.041275740 0.389837540 H13 H 0.854626240 0.867172750 0.723681520 H14 H 0.414719660 0.841066630 1.094362330 H15 H 0.822154390 1.004454690 0.560112020 H16 H 0.392789010 0.978985600 0.921918800 H17 H 0.535676850 0.117748690 0.234252820 O1 O 0.488793830 0.665676100 1.093639840 O2 O 0.592380710 0.041339360 0.595126710 O3 O 0.800064800 0.684106690 0.831325400 #END data_TH1_01368 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,-y,1/2-z 3 -x,1/2+y,1/2-z 4 1/2-x,1/2-y,+z 5 -x,-y,-z 6 1/2-x,+y,1/2+z 7 +x,1/2-y,1/2+z 8 1/2+x,1/2+y,-z _cell_length_a 15.2376 _cell_length_b 30.167 _cell_length_c 12.8722 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.050784190 0.357774210 0.272515570 C2 C 0.047972800 0.182604580 0.458119020 C3 C 0.165366890 0.432529150 0.523952060 C4 C 0.089269720 0.274322490 0.259979710 C5 C 0.087367850 0.232257810 0.307679980 C6 C 0.307950330 0.488751110 0.491604170 C7 C 0.059341560 0.380798350 0.454962820 C8 C 0.201517480 0.457292050 0.614208270 C9 C 0.050356280 0.226801810 0.407043320 C10 C 0.201934360 0.437185960 0.424136370 C11 C 0.121097010 0.154422110 0.301638570 C12 C 0.015176850 0.263965730 0.458342270 C13 C -0.045846140 0.371168460 0.276340540 C14 C 0.167115140 0.413546760 0.339103820 C15 C -0.017992550 0.348576470 0.456225960 C16 C 0.016979020 0.305046280 0.411908300 C17 C -0.183802500 0.397652330 0.210907110 C18 C 0.054335020 0.310069340 0.312095030 C19 C -0.094960710 0.386686340 0.194232870 C20 C 0.096676240 0.385777720 0.355126940 C21 C -0.315479230 0.404295620 0.328414980 C22 C 0.093409430 0.403898370 0.537863900 C23 C -0.169980890 0.376896870 0.392262130 C24 C -0.083259570 0.366179800 0.376133640 C25 C -0.221861810 0.392838150 0.309896490 C26 C -0.321333500 0.424264380 0.143744560 C27 C 0.275896070 0.485780210 0.589498910 C28 C 0.086507980 0.146909020 0.396954560 C29 C -0.361919130 0.420413940 0.236921610 N1 N 0.272747200 0.465384950 0.410686270 N2 N 0.121956390 0.195625870 0.257396610 N3 N -0.235017800 0.413352270 0.130001030 H1 H 0.079618820 0.361630120 0.195506940 H2 H 0.298808070 0.468667110 0.339197870 H3 H 0.117987410 0.278178100 0.183275610 H4 H 0.148410940 0.199606780 0.186306910 H5 H -0.012830060 0.258665920 0.534751700 H6 H 0.195815410 0.417377020 0.262383520 H7 H -0.046777100 0.344726810 0.533121650 H8 H -0.066217550 0.390526020 0.117537750 H9 H 0.066757040 0.401044470 0.615656540 H10 H -0.201220590 0.373569950 0.467518240 H11 H -0.207649610 0.416771390 0.059236070 H12 H -0.430305810 0.429322600 0.245312550 H13 H 0.086816500 0.113920940 0.429860960 H14 H 0.305194590 0.504693690 0.651886350 H15 H 0.149994400 0.128324740 0.255052770 H16 H 0.363148350 0.509732950 0.471762940 H17 H -0.354754580 0.436172240 0.074918140 O1 O 0.170570090 0.453672230 0.701841080 O2 O -0.349861290 0.400343040 0.414154210 O3 O 0.016018310 0.177170180 0.544724410 #END data_TH1_01369 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,+y,1/2-z 4 1/2-x,1/2-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,-y,1/2+z 8 1/2+x,1/2+y,1/2-z _cell_length_a 47.9063 _cell_length_b 10.4566 _cell_length_c 13.3969 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.655269520 0.507064330 0.150735520 C2 C 0.562194250 0.235790870 0.329036020 C3 C 0.723791670 0.305206750 0.287928230 C4 C 0.608617930 0.385015660 0.129086900 C5 C 0.586339440 0.319640510 0.175203710 C6 C 0.767563550 0.206486850 0.174540850 C7 C 0.680055980 0.419700780 0.295673980 C8 C 0.746731450 0.236707410 0.340204310 C9 C 0.585580940 0.304539320 0.279566410 C10 C 0.724013600 0.320301110 0.183533050 C11 C 0.542962100 0.205327450 0.160943230 C12 C 0.607401940 0.355645410 0.337478420 C13 C 0.654982490 0.634766790 0.206111170 C14 C 0.702152430 0.385447860 0.134744410 C15 C 0.654362400 0.480442050 0.343772900 C16 C 0.629163000 0.419475450 0.292596990 C17 C 0.654862320 0.863139200 0.224991020 C18 C 0.629670060 0.433979360 0.187719520 C19 C 0.655169570 0.754259930 0.162912090 C20 C 0.680534080 0.434199600 0.190794870 C21 C 0.654042820 0.964257350 0.395766270 C22 C 0.701411280 0.356093300 0.343165430 C23 C 0.654188780 0.726751220 0.371471660 C24 C 0.654489600 0.620377210 0.310999550 C25 C 0.654370210 0.850140740 0.329545720 C26 C 0.654755890 1.092071010 0.242172490 C27 C 0.768620450 0.188665780 0.274608530 C28 C 0.540968020 0.187484870 0.260825790 C29 C 0.654280240 1.086251760 0.343156300 N1 N 0.746065720 0.270115840 0.129372620 N2 N 0.564839280 0.269217410 0.118404490 N3 N 0.655042710 0.984688910 0.183944320 H1 H 0.655650360 0.518218940 0.069814630 H2 H 0.746182090 0.281029490 0.054682680 H3 H 0.609005840 0.396144470 0.048485800 H4 H 0.565425440 0.280128820 0.043742620 H5 H 0.606206120 0.342392980 0.417614950 H6 H 0.702522920 0.396581470 0.054142590 H7 H 0.653983140 0.469294990 0.424570690 H8 H 0.655550820 0.765337350 0.082306270 H9 H 0.701857160 0.342868000 0.423402930 H10 H 0.653810560 0.719979090 0.452201930 H11 H 0.655395260 0.993765310 0.109114160 H12 H 0.654065440 1.172955460 0.387168880 H13 H 0.523395870 0.136507180 0.292225640 H14 H 0.785913590 0.137894070 0.308121030 H15 H 0.527399570 0.170158950 0.109109140 H16 H 0.783627370 0.171498680 0.124623100 H17 H 0.654938030 1.181801580 0.201779950 O1 O 0.746914140 0.222523150 0.431155580 O2 O 0.653621410 0.954922850 0.487088530 O3 O 0.561158720 0.221589780 0.419912570 #END data_TH1_01370 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,-y,1/2-z 3 -x,1/2+y,1/2-z 4 1/2-x,1/2-y,+z 5 -x,-y,-z 6 1/2-x,+y,1/2+z 7 +x,1/2-y,1/2+z 8 1/2+x,1/2+y,-z _cell_length_a 26.1532 _cell_length_b 18.4156 _cell_length_c 13.4453 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.025226560 0.842197980 0.145504070 C2 C -0.070225970 0.595982970 0.340061130 C3 C 0.172877860 0.837950270 0.288404040 C4 C -0.024287910 0.720805600 0.131956800 C5 C -0.047081260 0.661803260 0.181966790 C6 C 0.263170180 0.841353230 0.178338010 C7 C 0.080548640 0.837754350 0.292661560 C8 C 0.222429040 0.836351140 0.342599480 C9 C -0.046312460 0.657933910 0.286504770 C10 C 0.171258930 0.841118660 0.183858890 C11 C -0.093013360 0.548777820 0.175246060 C12 C -0.022435010 0.713851530 0.340647100 C13 C -0.001235200 0.906928000 0.194489040 C14 C 0.124053640 0.842622550 0.133241700 C15 C 0.027174610 0.836327510 0.338780210 C16 C -0.000167350 0.771477540 0.291963270 C17 C -0.047136510 1.019717470 0.202368040 C18 C -0.001211130 0.774705020 0.186953500 C19 C -0.024328150 0.963964580 0.145817640 C20 C 0.079459890 0.840941730 0.187651750 C21 C -0.070291370 1.075712400 0.367404170 C22 C 0.126656920 0.836293560 0.341938650 C23 C -0.022474610 0.958236950 0.354575340 C24 C -0.000191820 0.903775460 0.299503520 C25 C -0.046365880 1.017234480 0.306984260 C26 C -0.093110600 1.132725740 0.208530780 C27 C 0.267405760 0.838317540 0.278650820 C28 C -0.093615010 0.541764930 0.275516760 C29 C -0.093709430 1.133633970 0.309252520 N1 N 0.216808240 0.842740470 0.131376740 N2 N -0.070596600 0.606685560 0.128883640 N3 N -0.070671400 1.077848520 0.155739190 H1 H 0.024411930 0.844656980 0.064483330 H2 H 0.215559860 0.845008440 0.056576010 H3 H -0.025089360 0.723274980 0.051254970 H4 H -0.071099020 0.609563170 0.054089220 H5 H -0.022488150 0.709271090 0.421025630 H6 H 0.123223590 0.845071650 0.052539720 H7 H 0.027991500 0.833868940 0.419678120 H8 H -0.025129870 0.966399880 0.065113870 H9 H 0.129203510 0.833860900 0.422340460 H10 H -0.022527520 0.957924770 0.435197200 H11 H -0.071177230 1.079514780 0.080875820 H12 H -0.111771070 1.177835040 0.348891370 H13 H -0.111660820 0.495299110 0.309987010 H14 H 0.304645770 0.837281590 0.313601660 H15 H -0.110193000 0.509069210 0.126097970 H16 H 0.296141700 0.842850940 0.129626110 H17 H -0.110306520 1.175264910 0.164071250 O1 O 0.224642500 0.833571130 0.433713380 O2 O -0.070007290 1.074545840 0.458683420 O3 O -0.069942320 0.591610840 0.431157820 #END data_TH1_01371 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 3/4-y,1/4+x,1/4+z 3 -x,1/2-y,+z 4 1/4+y,1/4-x,1/4+z 5 1/2+x,1/2+y,1/2+z 6 1/4-y,3/4+x,3/4+z 7 1/2-x,-y,1/2+z 8 3/4+y,3/4-x,3/4+z 9 -x,-y,-z 10 1/4+y,3/4-x,3/4-z 11 +x,1/2+y,-z 12 3/4-y,3/4+x,3/4-z 13 1/2-x,1/2-y,1/2-z 14 3/4+y,1/4-x,1/4-z 15 1/2+x,+y,1/2-z 16 1/4-y,1/4+x,1/4-z _cell_length_a 22.0209 _cell_length_b 22.0209 _cell_length_c 24.5448 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.485928330 0.469628540 -0.324437810 C2 C 0.435460740 0.610438340 -0.129966630 C3 C 0.672253530 0.420253930 -0.293094640 C4 C 0.416862150 0.490824200 -0.241174420 C5 C 0.406139470 0.526055910 -0.194181080 C6 C 0.711428380 0.300183630 -0.300716590 C7 C 0.591188120 0.493740150 -0.299987790 C8 C 0.737148480 0.406525220 -0.281741270 C9 C 0.446300730 0.572981070 -0.179428740 C10 C 0.631215560 0.373920950 -0.307404080 C11 C 0.344245700 0.548357690 -0.115974320 C12 C 0.497445330 0.584324490 -0.212261970 C13 C 0.491441990 0.518419340 -0.368404530 C14 C 0.569778120 0.387461580 -0.318090820 C15 C 0.560858990 0.556094500 -0.298059080 C16 C 0.507984480 0.549983030 -0.258140510 C17 C 0.471519110 0.567796670 -0.453786290 C18 C 0.467292770 0.502996930 -0.272499070 C19 C 0.461277490 0.519184360 -0.417544580 C20 C 0.550449690 0.446785210 -0.314320650 C21 C 0.523099280 0.666377950 -0.477927330 C22 C 0.651136310 0.480439910 -0.289573950 C23 C 0.542084450 0.612825890 -0.389521940 C24 C 0.532147220 0.565414710 -0.354100340 C25 C 0.511935150 0.614881570 -0.440039440 C26 C 0.450908010 0.616464270 -0.539528770 C27 C 0.753207230 0.342562610 -0.286771240 C28 C 0.381037270 0.594106660 -0.099517270 C29 C 0.489149960 0.663133660 -0.528816850 N1 N 0.652129520 0.314734280 -0.310834560 N2 N 0.355854080 0.514989200 -0.161783560 N3 N 0.441918480 0.569938460 -0.503531550 H1 H 0.454519140 0.433380580 -0.335494140 H2 H 0.622686900 0.281653490 -0.321080860 H3 H 0.385588740 0.454712990 -0.252201090 H4 H 0.327179890 0.481388310 -0.172414510 H5 H 0.527489830 0.620759130 -0.199796740 H6 H 0.538475790 0.351370640 -0.329105000 H7 H 0.592223160 0.592284520 -0.287016800 H8 H 0.429997580 0.483069390 -0.428546570 H9 H 0.683863060 0.515064570 -0.278466030 H10 H 0.572909450 0.649757610 -0.380152520 H11 H 0.413019830 0.536199140 -0.513284170 H12 H 0.495295930 0.699278770 -0.558136930 H13 H 0.370622670 0.619676330 -0.063074020 H14 H 0.799788730 0.329613230 -0.279015630 H15 H 0.303622260 0.535575840 -0.093890530 H16 H 0.722506950 0.252459910 -0.304652920 H17 H 0.425305600 0.613277290 -0.577101860 O1 O 0.773629690 0.446282020 -0.269191190 O2 O 0.558176120 0.707851580 -0.466696310 O3 O 0.469951280 0.651538910 -0.116410570 #END data_TH1_01372 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 16.235 _cell_length_b 20.7972 _cell_length_c 18.2507 _cell_angle_alpha 90.0 _cell_angle_beta 118.8009 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.342753420 0.724280650 0.793689450 C2 C 0.164333830 0.473728170 0.706499200 C3 C 0.183040290 0.811036880 0.900156410 C4 C 0.358147090 0.600195440 0.799912350 C5 C 0.312192460 0.540173770 0.777501360 C6 C 0.271336460 0.870452530 1.056345120 C7 C 0.194742790 0.753764640 0.790400640 C8 C 0.123566180 0.839963220 0.933000880 C9 C 0.213572940 0.536746880 0.730506210 C10 C 0.281777930 0.813397790 0.946494830 C11 C 0.320954840 0.424694150 0.780690210 C12 C 0.161254350 0.594144940 0.706101370 C13 C 0.304272120 0.757395350 0.708769530 C14 C 0.337483330 0.785816940 0.914732940 C15 C 0.160391070 0.719259920 0.706807970 C16 C 0.205985920 0.652768810 0.727920710 C17 C 0.310040380 0.815905620 0.597897280 C18 C 0.305065370 0.655534960 0.775123720 C19 C 0.356684820 0.787519880 0.677889840 C20 C 0.293828030 0.756472060 0.837570250 C21 C 0.161449420 0.843310060 0.465778250 C22 C 0.140486350 0.780712250 0.821498480 C23 C 0.159786940 0.782414750 0.583465590 C24 C 0.205191850 0.754686700 0.661528220 C25 C 0.211412890 0.813548060 0.550209190 C26 C 0.317445360 0.874554680 0.487652640 C27 C 0.176139710 0.869848920 1.015012850 C28 C 0.226431900 0.418033880 0.735616210 C29 C 0.222874530 0.873999230 0.438608710 N1 N 0.323454820 0.843271020 1.023884310 N2 N 0.363491420 0.483607010 0.801445650 N3 N 0.360659610 0.846582770 0.565010490 H1 H 0.419198690 0.726385100 0.830113100 H2 H 0.394115730 0.844905350 1.056933220 H3 H 0.434290740 0.602313250 0.836194790 H4 H 0.434048420 0.486172490 0.835073390 H5 H 0.085459780 0.589874030 0.669976460 H6 H 0.413631010 0.787901430 0.950991650 H7 H 0.084060930 0.717158280 0.670445170 H8 H 0.432828720 0.789611240 0.714189030 H9 H 0.064329530 0.779704340 0.787379360 H10 H 0.083966520 0.781432600 0.545199850 H11 H 0.431224420 0.848212820 0.599241860 H12 H 0.190775840 0.896562120 0.377685800 H13 H 0.194878600 0.370749470 0.720193040 H14 H 0.136884970 0.891767100 1.042367620 H15 H 0.368207880 0.383890060 0.802849690 H16 H 0.311602890 0.892420560 1.117311460 H17 H 0.364204070 0.897110860 0.468535170 O1 O 0.037376190 0.838387390 0.893561770 O2 O 0.075509090 0.841783840 0.423241700 O3 O 0.078412760 0.469731870 0.665570100 #END data_TH1_01373 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,+y,1/2-z 4 1/2-x,1/2-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,-y,1/2+z 8 1/2+x,1/2+y,1/2-z _cell_length_a 19.1154 _cell_length_b 10.498 _cell_length_c 27.528 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.182193970 0.554862500 0.146101280 C2 C 0.112601630 0.847442200 0.318146040 C3 C 0.186255140 0.856350660 0.039658810 C4 C 0.209131520 0.614752960 0.235432530 C5 C 0.190562370 0.687482170 0.276518080 C6 C 0.299392810 0.887652900 -0.023104440 C7 C 0.131255450 0.740402780 0.105118360 C8 C 0.184115570 0.962347540 0.003856460 C9 C 0.132687240 0.770277330 0.275047170 C10 C 0.243923500 0.773224870 0.042043900 C11 C 0.212367660 0.747834380 0.359422940 C12 C 0.093475260 0.779599080 0.231928630 C13 C 0.113791450 0.485580890 0.134903020 C14 C 0.245389990 0.673018670 0.076134330 C15 C 0.074989880 0.707203900 0.142438680 C16 C 0.111523360 0.708692560 0.191793180 C17 C 0.039058410 0.307667160 0.117202210 C18 C 0.169762400 0.625900230 0.193755900 C19 C 0.106201160 0.356712090 0.127198750 C20 C 0.189484560 0.657596640 0.107130750 C21 C -0.090460410 0.338368020 0.104601300 C22 C 0.129913580 0.838149840 0.071820670 C23 C -0.009972340 0.520255910 0.123148410 C24 C 0.055520190 0.568293480 0.132907210 C25 C -0.019401960 0.388993190 0.115112750 C26 C -0.034819410 0.128145060 0.099499290 C27 C 0.245586550 0.970874970 -0.027297160 C28 C 0.157381090 0.829161670 0.360426910 C29 C -0.093156380 0.201071460 0.096974530 N1 N 0.299293480 0.791376820 0.010347220 N2 N 0.229062230 0.678531430 0.318998020 N3 N 0.029619770 0.178534600 0.109274000 H1 H 0.227135450 0.491006150 0.147636050 H2 H 0.340502710 0.731783850 0.012117130 H3 H 0.253893970 0.551138720 0.236945270 H4 H 0.270455020 0.619234590 0.319968180 H5 H 0.049235160 0.844198170 0.231967000 H6 H 0.290144130 0.609389720 0.077676360 H7 H 0.030119810 0.770971570 0.140905250 H8 H 0.150977850 0.293133630 0.128726880 H9 H 0.086303460 0.903756410 0.069061560 H10 H -0.056018690 0.580326750 0.121286240 H11 H 0.071523220 0.120518650 0.110785930 H12 H -0.143402770 0.158362890 0.089165730 H13 H 0.145515080 0.882669870 0.392974760 H14 H 0.247221270 1.046067010 -0.054131780 H15 H 0.246209120 0.732989770 0.390471670 H16 H 0.345482650 0.892483160 -0.045921120 H17 H -0.035795450 0.026015590 0.093940180 O1 O 0.134320890 1.035851630 0.001216930 O2 O -0.142079900 0.407721230 0.102609880 O3 O 0.062338430 0.920196090 0.317582140 #END data_TH1_01374 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,-z _cell_length_a 21.245 _cell_length_b 11.494 _cell_length_c 18.1938 _cell_angle_alpha 90.0 _cell_angle_beta 38.7887 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.152117470 0.690325020 0.195717460 C2 C 0.176058990 1.059530220 0.390483750 C3 C 0.161472330 0.894436770 -0.011653000 C4 C 0.236448250 0.776659530 0.235079800 C5 C 0.239944990 0.868098080 0.283496970 C6 C 0.295667230 0.842827520 -0.246819320 C7 C 0.094717270 0.850456670 0.169389460 C8 C 0.160538070 0.968494060 -0.077815680 C9 C 0.173084440 0.962609080 0.339096110 C10 C 0.228380300 0.800193170 -0.065892800 C11 C 0.314585250 0.953652790 0.323123790 C12 C 0.102499650 0.964712870 0.345767380 C13 C 0.042163100 0.652912050 0.300492220 C14 C 0.228601420 0.730535190 -0.002302330 C15 C 0.027709340 0.864028020 0.298009910 C16 C 0.098980460 0.875548060 0.298557500 C17 C -0.096750650 0.521001730 0.439193240 C18 C 0.166549090 0.781141560 0.242967520 C19 C 0.007702370 0.540849170 0.340862000 C20 C 0.162290950 0.756067720 0.113870270 C21 C -0.275223010 0.594303500 0.599153130 C22 C 0.094605000 0.918346290 0.107188140 C23 C -0.127397710 0.727711370 0.452080100 C24 C -0.025476630 0.747246030 0.356115850 C25 C -0.164913440 0.614168660 0.495391080 C26 C -0.234748510 0.387350390 0.577160480 C27 C 0.233324440 0.934641440 -0.199965810 C28 C 0.252502910 1.046975550 0.377715940 C29 C -0.304279260 0.472993170 0.635190290 N1 N 0.294099590 0.776878940 -0.182857430 N2 N 0.309341290 0.866280580 0.277041060 N3 N -0.133890100 0.409356510 0.482005190 H1 H 0.204272050 0.617512240 0.152832170 H2 H 0.341908010 0.709401120 -0.221490590 H3 H 0.288386380 0.704118100 0.192352060 H4 H 0.357112990 0.798573670 0.237212940 H5 H 0.052092040 1.038683410 0.389117880 H6 H 0.280538090 0.657999450 -0.044982930 H7 H -0.024360770 0.936735570 0.340822120 H8 H 0.059672330 0.468340630 0.298120020 H9 H 0.044047750 0.991496020 0.146384050 H10 H -0.181819950 0.797543160 0.497285620 H11 H -0.084981420 0.342822550 0.441657150 H12 H -0.383553230 0.452788340 0.710193040 H13 H 0.258522380 1.114697700 0.413273840 H14 H 0.236391610 0.985144730 -0.252865640 H15 H 0.371809740 0.942813420 0.312816440 H16 H 0.350217280 0.816373040 -0.337370480 H17 H -0.254898610 0.296747650 0.602638900 O1 O 0.102799490 1.051064850 -0.032105300 O2 O -0.335867310 0.674373060 0.649341030 O3 O 0.118429490 1.142708150 0.439279030 #END data_TH1_01375 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 14.2388 _cell_length_b 19.202 _cell_length_c 22.8955 _cell_angle_alpha 90.0 _cell_angle_beta 112.551 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.242788890 0.400569420 0.720476640 C2 C 0.429243030 0.431225640 0.536840930 C3 C -0.067685060 0.362362640 0.594715710 C4 C 0.384962370 0.366089520 0.681642380 C5 C 0.428081150 0.374966950 0.636034890 C6 C -0.177042420 0.249555830 0.612532830 C7 C 0.088294660 0.428656530 0.628442960 C8 C -0.174429380 0.352374900 0.549526420 C9 C 0.384442290 0.421426990 0.585220430 C10 C -0.022291540 0.316130330 0.645491780 C11 C 0.557686540 0.345507050 0.597079460 C12 C 0.296972900 0.459013990 0.580485710 C13 C 0.239694230 0.475400200 0.742323380 C14 C 0.078981590 0.326109660 0.688061920 C15 C 0.160658460 0.486762750 0.627003550 C16 C 0.254782550 0.450414230 0.624953000 C17 C 0.266542790 0.569334950 0.816229440 C18 C 0.299364010 0.403593550 0.675752760 C19 C 0.275221120 0.498141030 0.804063280 C20 C 0.132970050 0.381846440 0.679238910 C21 C 0.212711410 0.691739460 0.778361670 C22 C -0.010559550 0.418836550 0.586942360 C23 C 0.186677760 0.591729780 0.703524930 C24 C 0.195079430 0.522262100 0.691561300 C25 C 0.222275050 0.616546080 0.766112530 C26 C 0.294144150 0.662629080 0.891075350 C27 C -0.225181030 0.292047940 0.562774540 C28 C 0.519527760 0.389300240 0.547109350 C29 C 0.252403610 0.710720840 0.845091820 N1 N -0.078697860 0.260600120 0.653019150 N2 N 0.514144410 0.338036720 0.640561940 N3 N 0.301497130 0.593906330 0.877773640 H1 H 0.277215100 0.364435070 0.759658480 H2 H -0.046066020 0.227584820 0.689384250 H3 H 0.419227460 0.330100810 0.720676760 H4 H 0.545238910 0.304818810 0.676957830 H5 H 0.265206080 0.494357460 0.540814130 H6 H 0.113304260 0.290130370 0.727096720 H7 H 0.126279910 0.522838180 0.587878000 H8 H 0.309502090 0.462134020 0.843080620 H9 H -0.047694610 0.453486370 0.547389770 H10 H 0.152983000 0.629390560 0.666001880 H11 H 0.333144480 0.560033140 0.913561030 H12 H 0.247673080 0.764714520 0.857137360 H13 H 0.555715270 0.394055060 0.513507520 H14 H -0.303043740 0.281918610 0.531580100 H15 H 0.624684510 0.313956650 0.605489290 H16 H -0.213500550 0.204501550 0.623124080 H17 H 0.324026960 0.675746630 0.940894620 O1 O -0.215353670 0.392098190 0.504952590 O2 O 0.174322790 0.733718930 0.735314260 O3 O 0.392302660 0.471465000 0.492179910 #END data_TH1_01376 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,-y,1/2-z 3 -x,1/2+y,1/2-z 4 1/2-x,1/2-y,+z 5 -x,-y,-z 6 1/2-x,+y,1/2+z 7 +x,1/2-y,1/2+z 8 1/2+x,1/2+y,-z _cell_length_a 26.0651 _cell_length_b 11.7903 _cell_length_c 20.681 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.333395450 0.997449750 0.364353370 C2 C 0.164987310 1.012792070 0.181293210 C3 C 0.320206900 1.332011120 0.447138330 C4 C 0.251058690 0.905960500 0.317515920 C5 C 0.210680000 0.912708430 0.272309190 C6 C 0.317340020 1.364691600 0.580582160 C7 C 0.325984350 1.204309110 0.356105240 C8 C 0.315627900 1.449721570 0.472304490 C9 C 0.207390220 1.004765910 0.229178820 C10 C 0.323057150 1.238684380 0.489423160 C11 C 0.133978480 0.832910540 0.226399130 C12 C 0.245013970 1.090246960 0.231751290 C13 C 0.380494210 1.007452910 0.320762580 C14 C 0.327400630 1.127429050 0.465024210 C15 C 0.328184130 1.168497930 0.285169500 C16 C 0.284449570 1.083804330 0.275842570 C17 C 0.462928230 0.957545900 0.277413600 C18 C 0.287306790 0.990895030 0.318879900 C19 C 0.422430700 0.936418860 0.320980840 C20 C 0.328816180 1.111332760 0.399097630 C21 C 0.503087050 1.072900710 0.188143980 C22 C 0.321748360 1.312836610 0.380006020 C23 C 0.417250320 1.120857940 0.235235560 C24 C 0.377689830 1.100371420 0.277725740 C25 C 0.460615410 1.049779310 0.234305310 C26 C 0.545529620 0.906053690 0.234720490 C27 C 0.314435820 1.458057820 0.542601920 C28 C 0.128581440 0.919054380 0.183608750 C29 C 0.545714880 0.993195210 0.192047180 N1 N 0.321529120 1.257819150 0.555464730 N2 N 0.173591770 0.828727910 0.269674320 N3 N 0.505654800 0.887748810 0.276392210 H1 H 0.335578550 0.925749600 0.397548850 H2 H 0.323574950 1.190916960 0.585631990 H3 H 0.253246690 0.834558290 0.350591150 H4 H 0.176019420 0.762939070 0.300583270 H5 H 0.241394090 1.159990820 0.197904500 H6 H 0.329576200 1.055984470 0.498071080 H7 H 0.326001790 1.240094090 0.252027590 H8 H 0.424594720 0.865011970 0.354055300 H9 H 0.319475480 1.386463410 0.348744530 H10 H 0.416638540 1.191137800 0.201450490 H11 H 0.507228940 0.821803170 0.307280380 H12 H 0.577845550 1.005440020 0.159699840 H13 H 0.096812430 0.919943070 0.149970360 H14 H 0.311139760 1.541490000 0.563939220 H15 H 0.107327670 0.762549170 0.228831800 H16 H 0.316514710 1.369207370 0.632884380 H17 H 0.576845030 0.845991110 0.238322510 O1 O 0.313079070 1.532199060 0.436227130 O2 O 0.501799020 1.152898810 0.150194250 O3 O 0.161440130 1.092387450 0.143296800 #END data_TH1_01377 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,+z 3 1/4-x,1/4+y,1/4+z 4 1/4+x,1/4-y,1/4+z 5 +x,1/2+y,1/2+z 6 -x,1/2-y,1/2+z 7 1/4-x,3/4+y,3/4+z 8 1/4+x,3/4-y,3/4+z 9 1/2+x,+y,1/2+z 10 1/2-x,-y,1/2+z 11 3/4-x,1/4+y,3/4+z 12 3/4+x,1/4-y,3/4+z 13 1/2+x,1/2+y,+z 14 1/2-x,1/2-y,+z 15 3/4-x,3/4+y,1/4+z 16 3/4+x,3/4-y,1/4+z _cell_length_a 43.0916 _cell_length_b 20.7705 _cell_length_c 11.4348 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.745532880 0.957927350 0.714087180 C2 C 0.647206970 0.962611420 0.367880260 C3 C 0.815350600 0.853235290 0.521905280 C4 C 0.705188830 1.023023380 0.594907460 C5 C 0.681377280 1.022202540 0.510345690 C6 C 0.875877130 0.899291470 0.501857510 C7 C 0.763237290 0.866514420 0.595855580 C8 C 0.838219560 0.814616550 0.454351790 C9 C 0.672288850 0.964073110 0.457156930 C10 C 0.823883850 0.911795640 0.574839040 C11 C 0.643397120 1.079425700 0.396576550 C12 C 0.687311190 0.906614170 0.489518120 C13 C 0.733804590 0.908369300 0.802354900 C14 C 0.802007410 0.948017060 0.638709900 C15 C 0.729170380 0.849846970 0.617070730 C16 C 0.710556810 0.907323930 0.572030210 C17 C 0.720213840 0.866123350 0.991011710 C18 C 0.719459290 0.966027780 0.624780600 C19 C 0.731571960 0.916986700 0.921463220 C20 C 0.772110050 0.925242090 0.648588120 C21 C 0.699266450 0.753410560 1.012133390 C22 C 0.784620500 0.831224770 0.533554200 C23 C 0.713828060 0.800043960 0.817721390 C24 C 0.724909990 0.849632570 0.749705320 C25 C 0.711277050 0.807389430 0.939683440 C26 C 0.706756200 0.824779230 1.180803880 C27 C 0.869192370 0.842646130 0.448860750 C28 C 0.633554680 1.025228330 0.342144870 C29 C 0.697775580 0.767127180 1.137006820 N1 N 0.854142330 0.933334260 0.563220460 N2 N 0.666556630 1.078673850 0.478301820 N3 N 0.717680490 0.873210020 1.111059000 H1 H 0.752392880 1.003234730 0.754751940 H2 H 0.860197440 0.975248270 0.601169550 H3 H 0.712029710 1.068142650 0.635431380 H4 H 0.673098260 1.120211950 0.516467240 H5 H 0.679779950 0.862675830 0.446955910 H6 H 0.808829970 0.993149430 0.679229720 H7 H 0.722322340 0.804609020 0.576460250 H8 H 0.738408970 0.962120870 0.961941600 H9 H 0.778787450 0.785966280 0.491776940 H10 H 0.706760490 0.754244130 0.780890550 H11 H 0.724088660 0.915276920 1.147600550 H12 H 0.689233710 0.729758610 1.194476160 H13 H 0.615175810 1.027397760 0.277850540 H14 H 0.886900270 0.816848340 0.400930990 H15 H 0.633533470 1.126363160 0.378617710 H16 H 0.898748200 0.920860740 0.498737410 H17 H 0.705815050 0.835850460 1.273303640 O1 O 0.831230060 0.763451370 0.407531230 O2 O 0.691364960 0.701826470 0.969037400 O3 O 0.638957130 0.912425280 0.320479960 #END data_TH1_01378 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 20.5376 _cell_length_b 8.4162 _cell_length_c 45.2489 _cell_angle_alpha 90.0 _cell_angle_beta 134.2123 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.213422100 1.107390160 0.644129970 C2 C 0.108359570 1.294144580 0.492335630 C3 C -0.048498310 1.118277930 0.603942570 C4 C 0.217049440 1.054144720 0.588916660 C5 C 0.190151540 1.103388300 0.551933430 C6 C -0.111117670 0.862140930 0.617445660 C7 C 0.069031010 1.236059520 0.611015170 C8 C -0.139471190 1.130247690 0.589260830 C9 C 0.137125950 1.241044480 0.531354410 C10 C 0.005245580 0.981095980 0.624238600 C11 C 0.190496550 1.061589830 0.499465980 C12 C 0.111206840 1.329165900 0.548199840 C13 C 0.260074860 1.256579790 0.670703560 C14 C 0.091417530 0.971049260 0.638035730 C15 C 0.115411120 1.362262280 0.606691100 C16 C 0.137393340 1.281279880 0.584291540 C17 C 0.378073580 1.411327530 0.730730320 C18 C 0.190646160 1.142816130 0.604650730 C19 C 0.344722670 1.263356020 0.710387420 C20 C 0.122319940 1.097618870 0.631357780 C21 C 0.360230010 1.706877310 0.731985150 C22 C -0.015055740 1.245657260 0.597571870 C23 C 0.239524160 1.539427970 0.670283640 C24 C 0.206861690 1.395109160 0.650381780 C25 C 0.325773630 1.550172960 0.710843830 C26 C 0.497106540 1.564009970 0.791179240 C27 C -0.166159840 0.990514250 0.597743230 C28 C 0.139548500 1.192668660 0.478159380 C29 C 0.450312430 1.701898360 0.773829390 N1 N -0.027848070 0.855931080 0.630462510 N2 N 0.215537380 1.016888150 0.535276730 N3 N 0.462923550 1.422264670 0.770647640 H1 H 0.254504370 1.000544680 0.659823090 H2 H 0.010722280 0.757889330 0.644992320 H3 H 0.257968130 0.947723380 0.604557370 H4 H 0.253474420 0.918426070 0.550052080 H5 H 0.070384680 1.434534590 0.531613950 H6 H 0.132362180 0.864646600 0.653668600 H7 H 0.074384820 1.468938970 0.591019800 H8 H 0.385623860 1.156905720 0.726011130 H9 H -0.058072890 1.349580780 0.581853230 H10 H 0.200941850 1.648467920 0.655829880 H11 H 0.500229220 1.322764860 0.784818160 H12 H 0.479205220 1.812148170 0.790876820 H13 H 0.120834750 1.224908290 0.449913890 H14 H -0.231680190 0.991810290 0.587818840 H15 H 0.214299140 0.984788370 0.489420590 H16 H -0.129777000 0.757266750 0.624017580 H17 H 0.564097590 1.557977060 0.822221160 O1 O -0.187360900 1.248815850 0.571493860 O2 O 0.315652810 1.829276690 0.715176820 O3 O 0.062100380 1.413787320 0.473925990 #END data_TH1_01379 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 +x,-y,1/2+z 3 1/2+x,1/2+y,+z 4 1/2+x,1/2-y,1/2+z _cell_length_a 17.61 _cell_length_b 15.341 _cell_length_c 10.66 _cell_angle_alpha 90.0 _cell_angle_beta 73.5865 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.409839100 1.082325370 0.102776070 C2 C 0.336705200 1.432333060 0.306712470 C3 C 0.521610790 1.141775150 -0.303053350 C4 C 0.416112360 1.199536570 0.274420980 C5 C 0.397282540 1.285123530 0.321081760 C6 C 0.668539030 1.071920530 -0.435382550 C7 C 0.414466400 1.154962720 -0.104201240 C8 C 0.556630640 1.165066510 -0.442915710 C9 C 0.356886150 1.341938920 0.258389990 C10 C 0.561369540 1.085738890 -0.238182910 C11 C 0.400887670 1.397231290 0.476987060 C12 C 0.335468720 1.312169750 0.148222540 C13 C 0.328881550 1.047253880 0.101436250 C14 C 0.527599400 1.064083880 -0.105541210 C15 C 0.335148140 1.186056710 -0.014867860 C16 C 0.353800400 1.228659660 0.102541250 C17 C 0.219995150 0.946739260 0.145181730 C18 C 0.394379860 1.172262170 0.166409660 C19 C 0.295663880 0.969646450 0.154923870 C20 C 0.455013490 1.098609580 -0.040216440 C21 C 0.099089090 0.978778640 0.070927420 C22 C 0.447515450 1.176023310 -0.233665820 C23 C 0.214414720 1.081118740 0.028122400 C24 C 0.288264290 1.103580760 0.037531570 C25 C 0.178914700 1.002243280 0.081804610 C26 C 0.111630000 0.845147610 0.190016600 C27 C 0.633452050 1.125369240 -0.503477290 C28 C 0.362167630 1.455101600 0.421284790 C29 C 0.068991160 0.895528330 0.130412880 N1 N 0.634280110 1.052138490 -0.306722150 N2 N 0.418299700 1.314609120 0.429457480 N3 N 0.184914270 0.869155390 0.197905430 H1 H 0.441152480 1.038843140 0.152088540 H2 H 0.662623630 1.012054820 -0.260112270 H3 H 0.447304440 1.156204750 0.323508420 H4 H 0.447205280 1.273847100 0.474158110 H5 H 0.304429310 1.357494560 0.102158600 H6 H 0.558768420 1.020775110 -0.056382040 H7 H 0.303887760 1.229475830 -0.064111650 H8 H 0.326872490 0.926346910 0.204028690 H9 H 0.418423510 1.218962100 -0.286395060 H10 H 0.181262100 1.122408100 -0.020041190 H11 H 0.214415720 0.829539080 0.243209200 H12 H 0.011166270 0.874724700 0.125763530 H13 H 0.349255510 1.520017030 0.461190830 H14 H 0.662075700 1.139774490 -0.605195000 H15 H 0.420252830 1.412958670 0.562134090 H16 H 0.725584240 1.041833130 -0.478704180 H17 H 0.090250720 0.783115770 0.234749810 O1 O 0.522905470 1.213827650 -0.501193370 O2 O 0.062330530 1.026278010 0.016019140 O3 O 0.301533360 1.482863270 0.253381470 #END data_TH1_01380 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 36.7078 _cell_length_b 15.9291 _cell_length_c 12.616 _cell_angle_alpha 90.0 _cell_angle_beta 119.7076 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.143321210 0.778763220 0.005802150 C2 C 0.073001260 0.446792840 -0.031970510 C3 C 0.266153580 0.741363080 0.318292570 C4 C 0.105289400 0.648712520 -0.126123900 C5 C 0.088546020 0.568120140 -0.131664740 C6 C 0.338696670 0.785922890 0.313150330 C7 C 0.190563650 0.732772350 0.215922160 C8 C 0.307456560 0.726698360 0.429371530 C9 C 0.090552970 0.531734730 -0.027231310 C10 C 0.263465640 0.776932400 0.212517830 C11 C 0.053347270 0.445226130 -0.248355400 C12 C 0.109539400 0.576928100 0.083112670 C13 C 0.120803940 0.831166950 0.057274920 C14 C 0.224131010 0.790569170 0.107709560 C15 C 0.147434690 0.712911120 0.200138920 C16 C 0.125899120 0.655591680 0.088692260 C17 C 0.080781600 0.946422290 0.069019690 C18 C 0.123675330 0.691412030 -0.016857760 C19 C 0.100012230 0.905722200 0.010214250 C20 C 0.188303930 0.768546150 0.110300030 C21 C 0.062601340 0.953850410 0.237024670 C22 C 0.228981980 0.719511830 0.318133600 C23 C 0.104236270 0.835234920 0.220136910 C24 C 0.123025780 0.795425680 0.162866970 C25 C 0.082760150 0.911502630 0.174232070 C26 C 0.040673560 1.062437250 0.079058660 C27 C 0.343473270 0.752003540 0.417741050 C28 C 0.054248700 0.406675840 -0.151392380 C29 C 0.041406470 1.032259720 0.180467280 N1 N 0.300100760 0.798369720 0.212946130 N2 N 0.069851530 0.523486930 -0.240119260 N3 N 0.059628650 1.021488990 0.024061060 H1 H 0.141598530 0.806366330 -0.075661850 H2 H 0.298103750 0.823813320 0.137162220 H3 H 0.103581240 0.676229300 -0.207245630 H4 H 0.068452210 0.549640780 -0.314728930 H5 H 0.110590430 0.547177270 0.161859140 H6 H 0.222399860 0.818062020 0.026544470 H7 H 0.149157700 0.685346590 0.281481750 H8 H 0.098304560 0.933202930 -0.070926930 H9 H 0.232115450 0.692260690 0.400985310 H10 H 0.105195430 0.809995560 0.301277680 H11 H 0.058252650 1.046362180 -0.051231900 H12 H 0.026113360 1.066132790 0.221870580 H13 H 0.040923940 0.344717660 -0.160824960 H14 H 0.374439290 0.742945560 0.495473150 H15 H 0.039549140 0.416420730 -0.337769730 H16 H 0.365075910 0.805099910 0.302803350 H17 H 0.025088260 1.120564320 0.035757370 O1 O 0.310457110 0.695740090 0.522473960 O2 O 0.063987210 0.924427200 0.328879150 O3 O 0.074455950 0.413981350 0.058085720 #END data_TH1_01381 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,1/2+z 3 1/2-x,1/2+y,1/2+z 4 1/2+x,1/2-y,+z _cell_length_a 14.7094 _cell_length_b 14.9114 _cell_length_c 13.6111 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.392459580 0.029994120 0.271641870 C2 C 0.094143690 -0.135452890 0.483211700 C3 C 0.618339700 -0.109277270 0.404232240 C4 C 0.236866080 -0.051239280 0.268105200 C5 C 0.165648980 -0.090901450 0.322141610 C6 C 0.751754630 -0.191672000 0.290187320 C7 C 0.479323780 -0.023510390 0.413834310 C8 C 0.694303790 -0.156087080 0.454893410 C9 C 0.168845230 -0.093809640 0.425442980 C10 C 0.613398300 -0.106312000 0.301013490 C11 C 0.021294580 -0.166588980 0.324651960 C12 C 0.244236280 -0.056534560 0.474264230 C13 C 0.397636390 0.123233110 0.317811120 C14 C 0.541062210 -0.061720760 0.253750680 C15 C 0.400012440 0.025470660 0.462527590 C16 C 0.313808190 -0.017800360 0.421645400 C17 C 0.403558750 0.284129240 0.321818820 C18 C 0.309751790 -0.015316520 0.317931370 C19 C 0.398492670 0.203550780 0.267886740 C20 C 0.475173100 -0.021026770 0.310125140 C21 C 0.413038440 0.367210490 0.482776840 C22 C 0.549977060 -0.067059780 0.459836730 C23 C 0.406679230 0.199539770 0.474042130 C24 C 0.401742050 0.120828210 0.421525560 C25 C 0.407679580 0.282671810 0.425118050 C26 C 0.409440880 0.445291620 0.324125200 C27 C 0.760539090 -0.197007910 0.389070570 C28 C 0.020156320 -0.171588230 0.424003360 C29 C 0.413573950 0.448588520 0.423468760 N1 N 0.680772510 -0.147922490 0.246488440 N2 N 0.091379890 -0.127657350 0.274298360 N3 N 0.404564280 0.366039910 0.273872650 H1 H 0.389295180 0.031886520 0.191623180 H2 H 0.677102020 -0.145716040 0.172641940 H3 H 0.233742480 -0.049342620 0.188399740 H4 H 0.089237140 -0.125506660 0.200379700 H5 H 0.244659980 -0.059851500 0.553821290 H6 H 0.537882060 -0.059818710 0.174047900 H7 H 0.403175100 0.023574440 0.542424960 H8 H 0.395345960 0.205412010 0.188181340 H9 H 0.555740450 -0.070546900 0.539142230 H10 H 0.409941440 0.200694410 0.553595310 H11 H 0.401610890 0.366924660 0.199955370 H12 H 0.417393200 0.512359660 0.461100780 H13 H -0.036289040 -0.202821640 0.461716490 H14 H 0.817485090 -0.232116700 0.421433880 H15 H -0.033050460 -0.193041040 0.279440180 H16 H 0.800266940 -0.221643980 0.240123050 H17 H 0.409761530 0.505024020 0.278839850 O1 O 0.699806820 -0.159437530 0.544805530 O2 O 0.416711350 0.367346680 0.572872530 O3 O 0.095684460 -0.138674740 0.573310500 #END data_TH1_01382 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 9.4593 _cell_length_b 30.079 _cell_length_c 14.0188 _cell_angle_alpha 90.0 _cell_angle_beta 134.8499 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.674938770 0.892965220 0.828697800 C2 C 0.318312350 0.894622470 1.035850010 C3 C 0.424362900 1.013851330 0.595239020 C4 C 0.716970940 0.887591190 1.031985110 C5 C 0.624770710 0.888183550 1.078493480 C6 C 0.663796240 1.078376570 0.624022930 C7 C 0.394884730 0.942717350 0.659899920 C8 C 0.327860400 1.054712830 0.511450520 C9 C 0.417205210 0.893944810 0.987981660 C10 C 0.631900880 1.007625810 0.687277440 C11 C 0.652186940 0.883542230 1.262296390 C12 C 0.302511350 0.899126190 0.850080420 C13 C 0.557163850 0.856614110 0.721494290 C14 C 0.721818770 0.968743930 0.766205210 C15 C 0.291021190 0.903670600 0.659332430 C16 C 0.392243810 0.898558570 0.804507690 C17 C 0.506574760 0.790394060 0.604849050 C18 C 0.600826940 0.892743000 0.896467250 C19 C 0.636669240 0.821153120 0.710202950 C20 C 0.603466430 0.936878110 0.751943790 C21 C 0.159894110 0.763557200 0.400997000 C22 C 0.307381480 0.980687000 0.582944640 C23 C 0.221809850 0.832353570 0.526676930 C24 C 0.348554970 0.862408900 0.629435400 C25 C 0.298553440 0.795778080 0.512501750 C26 C 0.459346080 0.723990180 0.489536800 C27 C 0.465269940 1.086421740 0.533721460 C28 C 0.453504080 0.888942430 1.180668090 C29 C 0.258049230 0.727229300 0.397423560 N1 N 0.746636980 1.040322010 0.699157770 N2 N 0.737260580 0.883103320 1.214148500 N3 N 0.581667230 0.754370320 0.590639110 H1 H 0.835876630 0.888479620 0.899696160 H2 H 0.895107050 1.035797840 0.765075400 H3 H 0.877273270 0.883125440 1.102671120 H4 H 0.885755920 0.878988050 1.278733460 H5 H 0.143116440 0.903500070 0.783004450 H6 H 0.882119270 0.964261640 0.836938260 H7 H 0.130328810 0.908153010 0.588443350 H8 H 0.796982760 0.816696450 0.780934270 H9 H 0.148067230 0.986479570 0.511193720 H10 H 0.061005530 0.835561970 0.453951870 H11 H 0.730561630 0.750583230 0.656829710 H12 H 0.165278920 0.702655770 0.318596980 H13 H 0.390676690 0.889142330 1.221824350 H14 H 0.404239480 1.116858600 0.475784280 H15 H 0.754932580 0.879270120 1.370099100 H16 H 0.768172350 1.101534350 0.641940700 H17 H 0.534928980 0.697243540 0.488499500 O1 O 0.147172270 1.060763900 0.430666860 O2 O -0.021912550 0.767679410 0.319438170 O3 O 0.137563740 0.899619830 0.958533770 #END data_TH1_01383 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,-z _cell_length_a 25.0429 _cell_length_b 16.0741 _cell_length_c 14.0405 _cell_angle_alpha 90.0 _cell_angle_beta 32.57 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.183173230 0.246847520 0.411219860 C2 C -0.129392840 0.392168830 1.110958680 C3 C 0.426450390 0.261393850 0.244435400 C4 C 0.005459890 0.237711890 0.747620470 C5 C -0.068705140 0.275032680 0.915563840 C6 C 0.544258120 0.123296580 0.107672660 C7 C 0.288998150 0.321987650 0.365230070 C8 C 0.509084860 0.270923860 0.189525760 C9 C -0.051740470 0.352207390 0.934534370 C10 C 0.407628790 0.184570810 0.228147650 C11 C -0.232842680 0.270851950 1.229192010 C12 C 0.040444630 0.391767500 0.783342420 C13 C 0.206491140 0.316007280 0.304982470 C14 C 0.329074610 0.176248460 0.280610660 C15 C 0.216396060 0.389519730 0.442717640 C16 C 0.112917690 0.355433520 0.619326030 C17 C 0.233319950 0.378133220 0.111261940 C18 C 0.094920770 0.277917850 0.602108250 C19 C 0.210645150 0.307758320 0.201199170 C20 C 0.270900570 0.244490050 0.348161080 C21 C 0.275438410 0.530352710 0.032903160 C22 C 0.365703770 0.329995440 0.313950260 C23 C 0.246665590 0.462164800 0.234163720 C24 C 0.224550810 0.393545130 0.322032360 C25 C 0.251457440 0.455705440 0.127114280 C26 C 0.259909750 0.439067660 -0.083041880 C27 C 0.566332280 0.195341970 0.119808040 C28 C -0.221325320 0.344900220 1.256566980 C29 C 0.278117280 0.515394800 -0.073472440 N1 N 0.467533710 0.117169840 0.159696800 N2 N -0.159488940 0.236239750 1.064596890 N3 N 0.238097600 0.371963260 0.005805870 H1 H 0.169247730 0.187038100 0.398017770 H2 H 0.453933290 0.062260210 0.148157770 H3 H -0.008379140 0.178136590 0.734412180 H4 H -0.171464500 0.181020220 1.050716020 H5 H 0.051186900 0.451113950 0.802382980 H6 H 0.315175880 0.116685870 0.267485190 H7 H 0.230302900 0.449235500 0.455902640 H8 H 0.196776910 0.248173380 0.188067850 H9 H 0.382128370 0.388268450 0.324777380 H10 H 0.261010960 0.522740240 0.243611520 H11 H 0.225094460 0.316397090 -0.005348140 H12 H 0.295179070 0.567269550 -0.145361110 H13 H -0.280769960 0.370655970 1.388421790 H14 H 0.627521490 0.198199280 0.077545180 H15 H -0.300589160 0.234853000 1.335696420 H16 H 0.585938120 0.066525020 0.056240220 H17 H 0.261562600 0.426763480 -0.161359300 O1 O 0.526672870 0.337373340 0.202720910 O2 O 0.291516540 0.598522310 0.044985590 O3 O -0.116021040 0.459415730 1.130245840 #END data_TH1_01384 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 +z,+x,+y 3 +y,+z,+x 4 -x,-y,-z 5 -z,-x,-y 6 -y,-z,-x _cell_length_a 18.1346 _cell_length_b 18.1346 _cell_length_c 18.1346 _cell_angle_alpha 112.9487 _cell_angle_beta 112.9487 _cell_angle_gamma 112.9487 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.623301900 0.349465960 0.917446680 C2 C 0.773950450 0.767567070 1.194556860 C3 C 0.912729300 0.404159940 1.064797330 C4 C 0.609225480 0.473166560 1.033439390 C5 C 0.648065630 0.575907860 1.100487480 C6 C 0.932890840 0.281509500 1.113416440 C7 C 0.806103820 0.443973690 0.992336160 C8 C 1.014807940 0.427432020 1.115537750 C9 C 0.732329600 0.658901010 1.123964360 C10 C 0.827767090 0.322157550 1.041553560 C11 C 0.639760110 0.695505230 1.209625920 C12 C 0.777469450 0.637994640 1.079558900 C13 C 0.600393630 0.336155280 0.820672000 C14 C 0.731320190 0.300777050 0.993413470 C15 C 0.779135050 0.501490530 0.959603910 C16 C 0.739667030 0.537769190 1.014106850 C17 C 0.500264340 0.253852770 0.638989960 C18 C 0.655000640 0.455130430 0.991164500 C19 C 0.508809870 0.254371070 0.719906180 C20 C 0.721402190 0.361390440 0.969410190 C21 C 0.575854350 0.335896600 0.575996390 C22 C 0.900177840 0.464724840 1.039318990 C23 C 0.676546410 0.418093330 0.764444530 C24 C 0.685028930 0.418727090 0.843517450 C25 C 0.583957640 0.335597050 0.660680750 C26 C 0.398608930 0.170064950 0.456672930 C27 C 1.017608120 0.359130980 1.137847000 C28 C 0.720498090 0.778752560 1.235367970 C29 C 0.476080340 0.246182840 0.472204590 N1 N 0.840355390 0.262692090 1.066722580 N2 N 0.603818130 0.596723920 1.144322620 N3 N 0.409247370 0.172766490 0.536799420 H1 H 0.557980390 0.285738750 0.899778550 H2 H 0.779458190 0.204054950 1.050019000 H3 H 0.544163800 0.409667330 1.015822680 H4 H 0.543536130 0.537222550 1.127421540 H5 H 0.842225630 0.703575700 1.099182960 H6 H 0.666233590 0.237308100 0.975800320 H7 H 0.844363190 0.565122880 0.977252310 H8 H 0.443761930 0.190902620 0.702333180 H9 H 0.967068460 0.527273150 1.058224990 H10 H 0.739541100 0.479833440 0.778565770 H11 H 0.349461390 0.114356590 0.521457430 H12 H 0.465276690 0.241806070 0.407184150 H13 H 0.747137240 0.855957700 1.287255530 H14 H 1.089738910 0.372061210 1.174779050 H15 H 0.599088470 0.702287200 1.239155600 H16 H 0.933487950 0.229990300 1.129385210 H17 H 0.323968970 0.102841200 0.380148880 O1 O 1.089819770 0.498600660 1.136457940 O2 O 0.647958030 0.406429580 0.593314190 O3 O 0.847376930 0.840984950 1.216007250 #END data_TH1_01385 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,-z _cell_length_a 13.9104 _cell_length_b 18.0043 _cell_length_c 13.8711 _cell_angle_alpha 90.0 _cell_angle_beta 128.0098 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.308171250 0.774338280 0.710430220 C2 C 0.093478040 1.037813070 0.748366540 C3 C 0.586164470 0.876082360 0.705950980 C4 C 0.237687550 0.845445260 0.819356130 C5 C 0.185155450 0.910403440 0.825659370 C6 C 0.828110560 0.828680940 0.862611050 C7 C 0.378220940 0.864437680 0.633186050 C8 C 0.677180030 0.913679540 0.699393600 C9 C 0.148983890 0.969046950 0.742614770 C10 C 0.620641190 0.817801480 0.789140710 C11 C 0.117709950 0.979780050 0.922249190 C12 C 0.165966000 0.962019400 0.652957310 C13 C 0.211987370 0.750661180 0.577489120 C14 C 0.533562400 0.782538390 0.794557810 C15 C 0.242100780 0.881934210 0.555863560 C16 C 0.217226590 0.898662580 0.646671440 C17 C 0.073765930 0.668089740 0.411158050 C18 C 0.253145310 0.840179490 0.730618590 C19 C 0.162005690 0.680822660 0.537750520 C20 C 0.414050840 0.805976100 0.717144010 C21 C -0.055802600 0.713028890 0.192798670 C22 C 0.463334880 0.898788100 0.628023550 C23 C 0.089905230 0.796565250 0.369934080 C24 C 0.176044250 0.809093700 0.493454480 C25 C 0.037167790 0.725794540 0.326510080 C26 C -0.064041120 0.584436500 0.245972760 C27 C 0.801024640 0.885007610 0.784800360 C28 C 0.080977420 1.038161360 0.845252750 C29 C -0.103229630 0.637455460 0.159806300 N1 N 0.741586650 0.795579830 0.865716890 N2 N 0.168355990 0.917485500 0.913810300 N3 N 0.021717060 0.598499750 0.368154530 H1 H 0.335872790 0.729236050 0.775227670 H2 H 0.766052700 0.753866170 0.925169270 H3 H 0.265296550 0.800507900 0.883883780 H4 H 0.194310760 0.875457500 0.973141330 H5 H 0.137178480 1.008147530 0.590402580 H6 H 0.561113390 0.737610940 0.859086570 H7 H 0.214449970 0.926970920 0.491170620 H8 H 0.189624640 0.635908330 0.602317400 H9 H 0.439728670 0.943805080 0.565019280 H10 H 0.059791340 0.839803850 0.302436910 H11 H 0.048040760 0.557291350 0.428885660 H12 H -0.171201200 0.624591780 0.063827720 H13 H 0.041227330 1.086680610 0.854277550 H14 H 0.871535780 0.910061900 0.784548730 H15 H 0.109143610 0.979026060 0.994748240 H16 H 0.919566080 0.806644450 0.926699750 H17 H -0.098212660 0.527999100 0.223217420 O1 O 0.648932180 0.964608270 0.627515490 O2 O -0.088892760 0.762610770 0.117540220 O3 O 0.061383430 1.089565120 0.676819640 #END data_TH1_01386 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,+z 3 1/4-x,1/4+y,1/4+z 4 1/4+x,1/4-y,1/4+z 5 +x,1/2+y,1/2+z 6 -x,1/2-y,1/2+z 7 1/4-x,3/4+y,3/4+z 8 1/4+x,3/4-y,3/4+z 9 1/2+x,+y,1/2+z 10 1/2-x,-y,1/2+z 11 3/4-x,1/4+y,3/4+z 12 3/4+x,1/4-y,3/4+z 13 1/2+x,1/2+y,+z 14 1/2-x,1/2-y,+z 15 3/4-x,3/4+y,1/4+z 16 3/4+x,3/4-y,1/4+z _cell_length_a 35.8414 _cell_length_b 31.709 _cell_length_c 11.4263 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.268770610 0.344521950 0.604315670 C2 C 0.219131230 0.504113000 0.411379230 C3 C 0.306409180 0.283349480 0.288444800 C4 C 0.269995890 0.426166420 0.609484520 C5 C 0.257307670 0.464316860 0.560140800 C6 C 0.376847640 0.246443720 0.274022310 C7 C 0.260390990 0.321367060 0.401217250 C8 C 0.317539280 0.262796310 0.176801410 C9 C 0.232701600 0.464082470 0.464142460 C10 C 0.330729840 0.284286220 0.385122820 C11 C 0.257083430 0.540159190 0.559507170 C12 C 0.220889770 0.425180310 0.417880570 C13 C 0.232087480 0.321996910 0.631279700 C14 C 0.319881460 0.303858110 0.490570580 C15 C 0.223301190 0.343226660 0.426896640 C16 C 0.233245740 0.387914480 0.465923950 C17 C 0.187303940 0.284043520 0.746788040 C18 C 0.257950190 0.388593110 0.562321580 C19 C 0.222435430 0.303693800 0.736291310 C20 C 0.285080820 0.322084380 0.497648730 C21 C 0.125306560 0.262480530 0.661541960 C22 C 0.271026030 0.302248830 0.298370060 C23 C 0.173090440 0.302089660 0.545328120 C24 C 0.207368070 0.321280660 0.534921280 C25 C 0.162427890 0.283110010 0.651510770 C26 C 0.142866870 0.246040680 0.864037260 C27 C 0.354818260 0.244438890 0.177871510 C28 C 0.233428260 0.542145150 0.467231410 C29 C 0.117664530 0.244035290 0.775887540 N1 N 0.365533360 0.265662040 0.375091810 N2 N 0.268890600 0.502648990 0.605462220 N3 N 0.176735990 0.265335660 0.851170540 H1 H 0.287832580 0.345065060 0.678685560 H2 H 0.382890400 0.266368810 0.444378080 H3 H 0.288984040 0.426693210 0.683560550 H4 H 0.286499080 0.502742200 0.674148980 H5 H 0.201947640 0.426072250 0.343964100 H6 H 0.338859390 0.304406860 0.564671290 H7 H 0.204270430 0.342684600 0.352633220 H8 H 0.241430110 0.304237880 0.810349930 H9 H 0.252955640 0.300990790 0.222376290 H10 H 0.153313920 0.300831420 0.473636330 H11 H 0.194579610 0.266040480 0.919230060 H12 H 0.091098560 0.228540460 0.788794880 H13 H 0.224596670 0.572316450 0.432855430 H14 H 0.364572870 0.229011880 0.099192550 H15 H 0.267991150 0.568067390 0.602141690 H16 H 0.404616110 0.232990690 0.276465830 H17 H 0.137686070 0.232523980 0.949567010 O1 O 0.296737760 0.261659050 0.091519200 O2 O 0.103231040 0.261323170 0.579473600 O3 O 0.197682210 0.504570580 0.327640190 #END data_TH1_01387 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 +x,-y,1/2+z 3 1/2+x,1/2+y,+z 4 1/2+x,1/2-y,1/2+z _cell_length_a 16.0541 _cell_length_b 14.7537 _cell_length_c 15.4974 _cell_angle_alpha 90.0 _cell_angle_beta 55.7531 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.030630910 0.967977420 0.674832430 C2 C 0.256507350 1.142534910 0.269263600 C3 C -0.027357940 0.709243140 0.588867270 C4 C 0.189349680 1.056160980 0.533226430 C5 C 0.242013040 1.097917440 0.434231440 C6 C 0.015016570 0.546969590 0.648843910 C7 C -0.027990800 0.872955530 0.589254010 C8 C -0.049298150 0.622540850 0.556481460 C9 C 0.201665110 1.098703900 0.373763810 C10 C 0.013881660 0.709967180 0.648497090 C11 C 0.387242720 1.179842260 0.299243280 C12 C 0.107832560 1.057162710 0.413458530 C13 C -0.071506880 1.015490270 0.729767590 C14 C 0.034369940 0.792585450 0.678786470 C15 C -0.045582960 0.968490650 0.564609480 C16 C 0.056328620 1.016372880 0.510059130 C17 C -0.215984380 1.096336360 0.866727180 C18 C 0.097688910 1.016067900 0.569991460 C19 C -0.121803880 1.055091630 0.827054150 C20 C 0.013420340 0.872730420 0.649138070 C21 C -0.357367720 1.140400320 0.848958830 C22 C -0.047942360 0.792253850 0.559765800 C23 C -0.204889320 1.056086420 0.708769590 C24 C -0.112963290 1.015795620 0.669925620 C25 C -0.258106050 1.097113050 0.807935160 C26 C -0.359993720 1.177275260 1.004873740 C27 C -0.024587010 0.541521460 0.591549460 C28 C 0.352699050 1.182989030 0.237196370 C29 C -0.404673290 1.180379840 0.952398640 N1 N 0.034061850 0.628168320 0.677016120 N2 N 0.334380010 1.138833760 0.394952400 N3 N -0.268533410 1.136756070 0.964296020 H1 H 0.062581880 0.967758750 0.721035120 H2 H 0.063567920 0.628845950 0.719684600 H3 H 0.221149610 1.055925360 0.579271810 H4 H 0.363110480 1.138186000 0.438349280 H5 H 0.078830670 1.058918580 0.364997070 H6 H 0.066195670 0.792400640 0.724807710 H7 H -0.077481380 0.968702850 0.518472630 H8 H -0.089960350 1.054856680 0.873058360 H9 H -0.079676810 0.789390430 0.513870870 H10 H -0.239353030 1.057821860 0.665465750 H11 H -0.238252840 1.136120030 1.006229190 H12 H -0.477094340 1.212936100 0.986616160 H13 H 0.396298230 1.215942550 0.161854230 H14 H -0.038785540 0.476242150 0.570492220 H15 H 0.458504170 1.209520440 0.276758210 H16 H 0.033853530 0.487538340 0.675596620 H17 H -0.393979050 1.206596460 1.081775000 O1 O -0.085224500 0.620487700 0.504464170 O2 O -0.395370300 1.141760330 0.798912650 O3 O 0.222606640 1.143910690 0.215343810 #END data_TH1_01388 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 10.5616 _cell_length_b 13.8254 _cell_length_c 50.6955 _cell_angle_alpha 90.0 _cell_angle_beta 43.9603 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.073022820 0.565049340 0.367512940 C2 C 0.676824830 0.298335440 0.263873640 C3 C -0.131516640 0.468667630 0.473518460 C4 C 0.415281720 0.536641650 0.306186310 C5 C 0.558591410 0.469538830 0.281669990 C6 C -0.195018140 0.598249560 0.524153670 C7 C -0.032793240 0.439554120 0.413957080 C8 C -0.202142290 0.430369410 0.509545540 C9 C 0.526774700 0.369779040 0.289520240 C10 C -0.097140360 0.568043080 0.464953960 C11 C 0.874820700 0.437549920 0.225145250 C12 C 0.349622360 0.337752930 0.322242760 C13 C -0.068270950 0.526282630 0.369240630 C14 C -0.030200350 0.603564050 0.430707870 C15 C 0.010631050 0.381044340 0.382666070 C16 C 0.209588040 0.403140830 0.346203670 C17 C -0.285033190 0.532220750 0.366271530 C18 C 0.243381860 0.503126100 0.337989040 C19 C -0.157855490 0.579224970 0.363661020 C20 C 0.001142950 0.539518070 0.405704010 C21 C -0.453934060 0.382354970 0.377274580 C22 C -0.098133960 0.405015740 0.447396280 C23 C -0.226405570 0.380553650 0.380007710 C24 C -0.102241230 0.426309940 0.377472750 C25 C -0.320119590 0.432705040 0.374450740 C26 C -0.501570640 0.539815950 0.363170580 C27 C -0.230915130 0.503625410 0.534111200 C28 C 0.853461840 0.340742610 0.231041130 C29 C -0.541604210 0.444397400 0.370941400 N1 N -0.130117830 0.630507360 0.490715720 N2 N 0.733078340 0.500842580 0.249451360 N3 N -0.377477600 0.583358190 0.360820510 H1 H 0.099179510 0.642183750 0.361161650 H2 H -0.105426980 0.701585050 0.484529790 H3 H 0.441277790 0.613479760 0.299871140 H4 H 0.755535910 0.572256250 0.243890910 H5 H 0.329604830 0.260505690 0.327488710 H6 H -0.004125900 0.680389900 0.424369460 H7 H -0.015482050 0.304027060 0.389009210 H8 H -0.131778750 0.656057030 0.357337610 H9 H -0.125989080 0.328943560 0.454827570 H10 H -0.256484620 0.304054110 0.386263150 H11 H -0.352160910 0.654558670 0.354971410 H12 H -0.640465080 0.412061320 0.372614660 H13 H 0.968306360 0.292528940 0.211284260 H14 H -0.282168300 0.480358400 0.560769610 H15 H 1.004959750 0.470373540 0.200918750 H16 H -0.215540610 0.653701710 0.542030670 H17 H -0.565290680 0.587042360 0.358383020 O1 O -0.232926820 0.343974350 0.517525630 O2 O -0.486462430 0.295649880 0.384391290 O3 O 0.651853090 0.211068550 0.270232050 #END data_TH1_01389 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,-y,1/2-z 3 -x,1/2+y,1/2-z 4 1/2-x,1/2-y,+z 5 -x,-y,-z 6 1/2-x,+y,1/2+z 7 +x,1/2-y,1/2+z 8 1/2+x,1/2+y,-z _cell_length_a 14.8811 _cell_length_b 50.4066 _cell_length_c 13.8476 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.749896420 0.418573850 0.120786030 C2 C 0.452842860 0.469094980 -0.078398440 C3 C 0.972410440 0.456402810 -0.023798700 C4 C 0.599322750 0.444244820 0.128844410 C5 C 0.528272180 0.456329230 0.077824560 C6 C 1.111507610 0.480163830 0.079625960 C7 C 0.831829720 0.432452290 -0.024342790 C8 C 1.046999600 0.469073170 -0.078381300 C9 C 0.527411680 0.456415150 -0.023812630 C10 C 0.971543310 0.456317820 0.077838090 C11 C 0.388355460 0.480199550 0.079605920 C12 C 0.598566150 0.444255540 -0.074022930 C13 C 0.749902740 0.390634200 0.078047020 C14 C 0.900476860 0.444240530 0.128853550 C15 C 0.749901730 0.418463940 -0.067073380 C16 C 0.667969040 0.432452560 -0.024348210 C17 C 0.749957420 0.342994270 0.078705660 C18 C 0.668011920 0.432504060 0.077720180 C19 C 0.749926680 0.367246860 0.129442440 C20 C 0.831779380 0.432504810 0.077725080 C21 C 0.749991310 0.317189020 -0.077216130 C22 C 0.901249120 0.444248430 -0.074013380 C23 C 0.749930950 0.366869460 -0.073419450 C24 C 0.749905690 0.390558830 -0.024021620 C25 C 0.749958730 0.342641720 -0.022927440 C26 C 0.750030870 0.295288270 0.081044260 C27 C 1.116423220 0.480939970 -0.018000460 C28 C 0.383447780 0.480977380 -0.018020860 C29 C 0.750035530 0.293558890 -0.016562730 N1 N 1.041664850 0.468295500 0.127056200 N2 N 0.458167870 0.468316580 0.127039720 N3 N 0.749994070 0.319120420 0.128200600 H1 H 0.749896060 0.418621040 0.199535890 H2 H 1.040908050 0.468211000 0.199779600 H3 H 0.599350000 0.444288070 0.207285090 H4 H 0.458923650 0.468232980 0.199763140 H5 H 0.595929920 0.444661520 -0.152238660 H6 H 0.900448030 0.444282780 0.207294300 H7 H 0.749905350 0.418418770 -0.145704180 H8 H 0.749932380 0.367300820 0.207883040 H9 H 0.903898710 0.444650240 -0.152228940 H10 H 0.749939780 0.365924100 -0.151624750 H11 H 0.749994070 0.319419460 0.200921090 H12 H 0.750073480 0.274403180 -0.051750070 H13 H 0.327331170 0.490532160 -0.053430940 H14 H 1.172562900 0.490483780 -0.053407090 H15 H 0.337449030 0.488913110 0.125647640 H16 H 1.162429030 0.488868790 0.125670300 H17 H 0.750061690 0.277956810 0.127288200 O1 O 1.048964760 0.469361390 -0.166992840 O2 O 0.750020970 0.316464800 -0.165819700 O3 O 0.450885680 0.469385590 -0.167010040 #END data_TH1_01390 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 34.1424 _cell_length_b 11.666 _cell_length_c 14.379 _cell_angle_alpha 90.0 _cell_angle_beta 69.7157 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.132840290 0.224526750 0.372693980 C2 C 0.138151740 -0.223560430 0.542594050 C3 C 0.202154940 0.420166560 0.518068520 C4 C 0.148595220 0.007297560 0.347498600 C5 C 0.149464430 -0.100188390 0.391584230 C6 C 0.268709620 0.560062540 0.411060390 C7 C 0.147355650 0.288216080 0.520045670 C8 C 0.224647390 0.485201890 0.573046980 C9 C 0.137367430 -0.110661140 0.495263100 C10 C 0.214001620 0.428577120 0.414301150 C11 C 0.163448420 -0.302590460 0.373991780 C12 C 0.124359610 -0.012219520 0.554548290 C13 C 0.087786440 0.262365180 0.426390020 C14 C 0.192446120 0.366530540 0.362931060 C15 C 0.110328990 0.207474660 0.564505700 C16 C 0.123492970 0.092757210 0.511649930 C17 C 0.019721730 0.333677260 0.442885050 C18 C 0.135718810 0.102088850 0.407439460 C19 C 0.060449230 0.302052390 0.382351850 C20 C 0.159569300 0.297434970 0.415830580 C21 C -0.035743230 0.357982810 0.611353460 C22 C 0.168429160 0.348841420 0.570059740 C23 C 0.035769860 0.284023350 0.589574840 C24 C 0.075533120 0.253123810 0.530611680 C25 C 0.007123480 0.324888070 0.546761890 C26 C -0.048234850 0.405264490 0.457689910 C27 C 0.258918450 0.555816040 0.510692400 C28 C 0.152229090 -0.318557030 0.473119910 C29 C -0.062323120 0.398905720 0.557953020 N1 N 0.247204610 0.498834680 0.363337620 N2 N 0.162260340 -0.197211200 0.333430820 N3 N -0.008535750 0.373932370 0.400962900 H1 H 0.142278800 0.231675470 0.292287000 H2 H 0.255627450 0.504725380 0.289091280 H3 H 0.157995330 0.014456750 0.267410090 H4 H 0.170904730 -0.189517610 0.259261690 H5 H 0.115248980 -0.023141400 0.634111560 H6 H 0.201836610 0.373624370 0.282839960 H7 H 0.100908010 0.200337730 0.644790560 H8 H 0.069861520 0.309169840 0.302258460 H9 H 0.160082350 0.344230820 0.649895320 H10 H 0.025112520 0.278276750 0.669749940 H11 H 0.000545620 0.380152400 0.326620150 H12 H -0.093907930 0.424348720 0.600776910 H13 H 0.153511860 -0.403018320 0.502947760 H14 H 0.276533420 0.605274170 0.546276090 H15 H 0.173979120 -0.372112510 0.321241720 H16 H 0.294057130 0.612016940 0.363531460 H17 H -0.067520860 0.435438550 0.416728940 O1 O 0.214801300 0.478991560 0.663500890 O2 O -0.047318570 0.350977320 0.702064790 O3 O 0.127737870 -0.234453020 0.632846070 #END data_TH1_01391 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 +z,+x,+y 3 +y,+z,+x 4 -x,-y,-z 5 -z,-x,-y 6 -y,-z,-x _cell_length_a 19.482 _cell_length_b 19.482 _cell_length_c 19.482 _cell_angle_alpha 114.3075 _cell_angle_beta 114.3075 _cell_angle_gamma 114.3075 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.252386390 0.778148200 0.004658300 C2 C 0.413834060 1.119967470 0.396367830 C3 C -0.064063820 0.535329200 -0.146904770 C4 C 0.347182640 0.972263560 0.140849900 C5 C 0.385391620 1.053377610 0.236472120 C6 C -0.238849480 0.420606630 -0.352509760 C7 C 0.124937370 0.671166040 0.001411900 C8 C -0.170854040 0.452757610 -0.194209510 C9 C 0.373851650 1.035037830 0.295415150 C10 C -0.050825630 0.555609740 -0.204130690 C11 C 0.472758980 1.232680770 0.366282220 C12 C 0.323543650 0.934431250 0.257600310 C13 C 0.306409560 0.744417750 0.038740800 C14 C 0.050813540 0.634088040 -0.158492540 C15 C 0.230055170 0.742212280 0.112111320 C16 C 0.286198800 0.855168430 0.164287790 C17 C 0.407311350 0.700879150 0.054764190 C18 C 0.298304210 0.874634350 0.105863420 C19 C 0.362079890 0.732787760 0.017406200 C20 C 0.137132300 0.690737480 -0.056919890 C21 C 0.443196500 0.647484550 0.152801390 C22 C 0.025675950 0.594536420 -0.043261060 C23 C 0.338514550 0.693746860 0.133531260 C24 C 0.294309520 0.724878480 0.097128000 C25 C 0.395852150 0.681171100 0.112999710 C26 C 0.508536310 0.657579400 0.069831110 C27 C -0.257053900 0.397177400 -0.301839820 C28 C 0.464218510 1.220283830 0.426715860 C29 C 0.500472700 0.637375330 0.126236670 N1 N -0.139287630 0.497218300 -0.306110040 N2 N 0.434911380 1.152457510 0.273871690 N3 N 0.463771140 0.688427150 0.034671720 H1 H 0.261743330 0.793211320 -0.040387800 H2 H -0.129631050 0.511860910 -0.346912760 H3 H 0.356483620 0.987233090 0.095954520 H4 H 0.443077440 1.165402450 0.231565200 H5 H 0.315886050 0.922845440 0.304805140 H6 H 0.060171850 0.649119640 -0.203331880 H7 H 0.220705050 0.727170070 0.157085400 H8 H 0.371379400 0.747791310 -0.027471400 H9 H 0.012825160 0.577011280 -0.001308830 H10 H 0.331116520 0.677956050 0.178567760 H11 H 0.471870410 0.702570430 -0.007014040 H12 H 0.536771770 0.613089190 0.152935690 H13 H 0.494961170 1.285290080 0.499441990 H14 H -0.336764050 0.336118930 -0.340691480 H15 H 0.509936320 1.306601280 0.387544990 H16 H -0.301866980 0.380174790 -0.432459570 H17 H 0.550758080 0.650501890 0.049343730 O1 O -0.184039060 0.433914310 -0.145593180 O2 O 0.434061040 0.629889540 0.203686660 O3 O 0.404504110 1.105530830 0.448882050 #END data_TH1_01392 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 22.6437 _cell_length_b 11.0353 _cell_length_c 32.2699 _cell_angle_alpha 90.0 _cell_angle_beta 134.911 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.347923070 0.417562320 0.167853670 C2 C 0.362224600 0.900198190 0.245699290 C3 C 0.281550550 0.507063570 0.009093250 C4 C 0.428601600 0.578736030 0.250201510 C5 C 0.429751770 0.696768620 0.267492580 C6 C 0.370598010 0.414638800 -0.013908190 C7 C 0.261596820 0.520875930 0.073247050 C8 C 0.255169540 0.541727710 -0.046532430 C9 C 0.361722100 0.775532000 0.227961450 C10 C 0.349892890 0.429345350 0.049474130 C11 C 0.500913210 0.850962370 0.341771130 C12 C 0.292340160 0.734888430 0.170792880 C13 C 0.266791220 0.367057670 0.145470390 C14 C 0.374352710 0.397061610 0.102082570 C15 C 0.221390230 0.561379640 0.093948500 C16 C 0.291109960 0.619720820 0.153839350 C17 C 0.177892500 0.224492390 0.136201830 C18 C 0.359834540 0.541529450 0.193969590 C19 C 0.257493030 0.257882810 0.161007150 C20 C 0.330339760 0.442744230 0.113423170 C21 C 0.024648420 0.267181680 0.069718560 C22 C 0.237810830 0.552283050 0.021921550 C23 C 0.120370410 0.412415020 0.081149010 C24 C 0.198013490 0.445150480 0.105312750 C25 C 0.108888170 0.301425630 0.096160990 C26 C 0.089996170 0.080429740 0.127571530 C27 C 0.305519210 0.488898280 -0.054565300 C28 C 0.437606790 0.931152490 0.305945790 C29 C 0.021116850 0.150167000 0.088837860 N1 N 0.392818390 0.384990920 0.036730060 N2 N 0.497952370 0.737028820 0.323718920 N3 N 0.166401750 0.115317750 0.150887890 H1 H 0.400966840 0.357276900 0.198833710 H2 H 0.441699010 0.329393430 0.065685820 H3 H 0.481425130 0.518659480 0.281045590 H4 H 0.546562230 0.680521610 0.351930920 H5 H 0.240980230 0.797705360 0.141410070 H6 H 0.427184480 0.337015790 0.132954050 H7 H 0.168429700 0.621577730 0.063014080 H8 H 0.310340470 0.197851280 0.191863930 H9 H 0.185491100 0.611899100 -0.010061830 H10 H 0.066007110 0.469599820 0.050199860 H11 H 0.215863300 0.060409440 0.179546770 H12 H -0.038471430 0.120035880 0.071160660 H13 H 0.441820270 1.020657880 0.321526110 H14 H 0.289493670 0.510655910 -0.094198700 H15 H 0.557382890 0.872317550 0.386654140 H16 H 0.408711070 0.374544280 -0.019109570 H17 H 0.088588290 -0.006742260 0.142286650 O1 O 0.195769320 0.609394940 -0.082290310 O2 O -0.036296270 0.332991990 0.034713860 O3 O 0.303535350 0.970238530 0.211871060 #END data_TH1_01393 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,1/2+y,1/2-z 4 1/2-x,-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,1/2-y,1/2+z 8 1/2+x,+y,1/2-z _cell_length_a 13.6519 _cell_length_b 28.2527 _cell_length_c 16.0166 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.647851120 0.398374320 0.983277280 C2 C 0.784326880 0.310791350 1.289397720 C3 C 0.836488740 0.328532580 0.805764810 C4 C 0.608408300 0.354039150 1.120758250 C5 C 0.644416680 0.333084410 1.194525680 C6 C 0.761316860 0.284974710 0.663354510 C7 C 0.808862050 0.372604030 0.932823270 C8 C 0.905815980 0.305129670 0.747252630 C9 C 0.745499620 0.332780080 1.211808950 C10 C 0.735052860 0.328851840 0.790058040 C11 C 0.613450620 0.291849220 1.323203300 C12 C 0.810369770 0.353709260 1.154370020 C13 C 0.691109980 0.448146660 0.988686630 C14 C 0.669985610 0.351157400 0.845967040 C15 C 0.835018950 0.398275820 1.013751810 C16 C 0.775357760 0.374175700 1.082339610 C17 C 0.691618870 0.533128380 0.985937310 C18 C 0.673674680 0.374243420 1.065739880 C19 C 0.640476160 0.489945890 0.979051730 C20 C 0.707160390 0.372670820 0.916308730 C21 C 0.847595530 0.578915620 1.009804680 C22 C 0.872259400 0.350817890 0.878183560 C23 C 0.842597230 0.490301030 1.011947220 C24 C 0.792803260 0.448121050 1.005243280 C25 C 0.792884620 0.533597910 1.002409690 C26 C 0.690459490 0.618230410 0.982894640 C27 C 0.859568390 0.283390000 0.674754040 C28 C 0.709693580 0.290355740 1.343566290 C29 C 0.787748050 0.621162230 0.998635700 N1 N 0.700066740 0.306890150 0.718740120 N2 N 0.580756920 0.312450870 1.251158530 N3 N 0.642892910 0.575792350 0.976572730 H1 H 0.569391510 0.398413600 0.970500850 H2 H 0.627459780 0.307162140 0.707624690 H3 H 0.530262480 0.354084700 1.108006580 H4 H 0.508459260 0.312706740 1.238662990 H5 H 0.887747060 0.352887760 1.169490200 H6 H 0.591828270 0.351205300 0.833266480 H7 H 0.913360550 0.398233100 1.026506070 H8 H 0.562325750 0.489972520 0.966320320 H9 H 0.950717570 0.349953080 0.888480430 H10 H 0.920537750 0.491864700 1.024578680 H11 H 0.570434330 0.575372890 0.964788110 H12 H 0.823276900 0.655277130 1.003268730 H13 H 0.733265250 0.273794590 1.401036390 H14 H 0.906093410 0.265771370 0.629794190 H15 H 0.556957840 0.276866340 1.362655770 H16 H 0.725645560 0.269030200 0.609892760 H17 H 0.644812820 0.649218860 0.974418990 O1 O 0.994494420 0.304457780 0.759854860 O2 O 0.935894770 0.580068300 1.024116570 O3 O 0.872203210 0.310152840 1.305579050 #END data_TH1_01394 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,1/2+y,1/2-z 4 1/2-x,-y,1/2+z _cell_length_a 11.6387 _cell_length_b 17.5325 _cell_length_c 13.1733 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.004648780 0.585122010 0.157951300 C2 C 0.181786990 0.679681990 0.549717370 C3 C -0.099613430 0.803574510 0.038706680 C4 C 0.169279680 0.583429100 0.290203870 C5 C 0.209336940 0.607589030 0.385963250 C6 C -0.031738160 0.851922610 -0.153747980 C7 C -0.096817200 0.707389340 0.169949740 C8 C -0.138782570 0.879572150 0.002456090 C9 C 0.140467000 0.653857370 0.448583590 C10 C -0.029808980 0.756726870 -0.022322240 C11 C 0.358457630 0.608653430 0.512326340 C12 C 0.030809460 0.675774100 0.414318290 C13 C -0.109389660 0.547319700 0.185613840 C14 C 0.006816730 0.684759040 0.012818480 C15 C -0.124321960 0.670627180 0.272240790 C16 C -0.008426210 0.652250770 0.320878050 C17 C -0.253509570 0.449321270 0.188005650 C18 C 0.061597000 0.605792390 0.258740240 C19 C -0.145168310 0.475902920 0.155720010 C20 C -0.026740980 0.660901910 0.107898070 C21 C -0.438587510 0.467556680 0.284372310 C22 C -0.132486550 0.777612530 0.135524650 C23 C -0.285222810 0.567705410 0.279153480 C24 C -0.179510120 0.593744700 0.247711010 C25 C -0.324171920 0.494978430 0.249855890 C26 C -0.396689760 0.350427010 0.189362070 C27 C -0.098883490 0.899720160 -0.098928980 C28 C 0.296616290 0.653148920 0.576193270 C29 C -0.468774410 0.391423940 0.248842030 N1 N 0.002406520 0.782431280 -0.117565690 N2 N 0.317223960 0.586126510 0.419877000 N3 N -0.292072510 0.377778170 0.159285350 H1 H 0.058715150 0.549281520 0.110039850 H2 H 0.052354850 0.748816280 -0.161106250 H3 H 0.223107500 0.547730920 0.242455310 H4 H 0.366359090 0.553022350 0.374943210 H5 H -0.020093960 0.711413100 0.464306190 H6 H 0.060671770 0.649039870 -0.034878400 H7 H -0.178302440 0.706418570 0.320076700 H8 H -0.091296400 0.440219510 0.107990730 H9 H -0.186253850 0.815021690 0.180644170 H10 H -0.341645920 0.601457980 0.326779440 H11 H -0.241370720 0.345205880 0.115026620 H12 H -0.551008210 0.368203190 0.271357050 H13 H 0.331631140 0.670022290 0.648852090 H14 H -0.124455690 0.954345410 -0.129666050 H15 H 0.443882670 0.588384470 0.530683750 H16 H -0.001267970 0.865901430 -0.229180930 H17 H -0.417625750 0.293784900 0.162234550 O1 O -0.199643860 0.921262110 0.054537380 O2 O -0.501471010 0.506515070 0.338291860 O3 O 0.123048810 0.720056970 0.605411250 #END data_TH1_01395 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,+y,1/2-z 4 1/2-x,1/2-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,-y,1/2+z 8 1/2+x,1/2+y,1/2-z _cell_length_a 11.5808 _cell_length_b 19.8144 _cell_length_c 33.596 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.058504920 0.808529400 0.429445730 C2 C 0.138454300 0.526865350 0.467437190 C3 C 0.383438520 0.856859240 0.373505600 C4 C -0.010133640 0.684217170 0.426684640 C5 C 0.012374360 0.616271860 0.436451020 C6 C 0.392505570 0.919883760 0.299391560 C7 C 0.270162010 0.810763150 0.427404160 C8 C 0.498475830 0.872034470 0.355996920 C9 C 0.113793640 0.598347660 0.456974540 C10 C 0.280973780 0.873778450 0.353305190 C11 C -0.045668900 0.499762590 0.435015580 C12 C 0.192688920 0.649238110 0.467653280 C13 C 0.067935560 0.842855750 0.470031250 C14 C 0.172354400 0.859159490 0.370192220 C15 C 0.246607430 0.776726540 0.467388290 C16 C 0.170866590 0.715578440 0.458144640 C17 C 0.010364080 0.913924860 0.524422590 C18 C 0.068684040 0.732896490 0.437530390 C19 C -0.011502140 0.886434600 0.486452270 C20 C 0.167924690 0.828025430 0.406806320 C21 C 0.135769190 0.925828330 0.585344340 C22 C 0.376099690 0.825072790 0.410877200 C23 C 0.191312170 0.852476260 0.527721360 C24 C 0.170117620 0.825599800 0.490664270 C25 C 0.111777450 0.897154740 0.545285530 C26 C -0.048958270 0.985389130 0.578547850 C27 C 0.494231560 0.904969760 0.317233990 C28 C 0.050106470 0.479139860 0.454698970 C29 C 0.046777320 0.971355900 0.600175750 N1 N 0.288469840 0.905054400 0.316531550 N2 N -0.065093320 0.566078510 0.425972800 N3 N -0.067743200 0.957911970 0.541780730 H1 H -0.020344410 0.821860450 0.413538750 H2 H 0.215043070 0.917116510 0.302130400 H3 H -0.088661130 0.697517490 0.410839230 H4 H -0.137602380 0.579017930 0.411286850 H5 H 0.269946940 0.633791760 0.483428600 H6 H 0.093791640 0.872428760 0.354358470 H7 H 0.325341840 0.763414640 0.483268380 H8 H -0.090029810 0.899706440 0.470598650 H9 H 0.456555810 0.812703090 0.425665650 H10 H 0.268547370 0.840579970 0.544545270 H11 H -0.140249950 0.969842190 0.526799140 H12 H 0.059160100 0.993908440 0.629180010 H13 H 0.063000290 0.426291870 0.461417100 H14 H 0.575137240 0.917346100 0.302905060 H15 H -0.112235950 0.465054800 0.425322300 H16 H 0.387634260 0.944338980 0.270605020 H17 H -0.115991440 1.019079430 0.589072360 O1 O 0.588797910 0.857667140 0.373136610 O2 O 0.223700210 0.911845350 0.604004450 O3 O 0.226402320 0.510216050 0.485309970 #END data_TH1_01396 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,-z _cell_length_a 22.4214 _cell_length_b 11.1459 _cell_length_c 23.8537 _cell_angle_alpha 90.0 _cell_angle_beta 152.1271 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.435048300 0.481419550 0.621446300 C2 C 0.154865270 0.720937760 0.211366690 C3 C 0.650860690 0.780560810 0.865369180 C4 C 0.219352910 0.527614030 0.393866260 C5 C 0.154613960 0.587242530 0.296388680 C6 C 0.654794930 0.833861640 0.982799250 C7 C 0.576605300 0.654969550 0.727876510 C8 C 0.727353820 0.885031020 0.948251310 C9 C 0.222101410 0.657647980 0.313479510 C10 C 0.581706670 0.709681600 0.846134470 C11 C -0.042008580 0.634175480 0.085917810 C12 C 0.355391610 0.667823690 0.429417890 C13 C 0.534825080 0.409364350 0.672019740 C14 C 0.509506790 0.610810590 0.767352930 C15 C 0.562007470 0.611015810 0.655427240 C16 C 0.418735490 0.609694340 0.524662300 C17 C 0.655412990 0.235631880 0.745074590 C18 C 0.349820550 0.539264470 0.506269020 C19 C 0.559582900 0.288734220 0.698689630 C20 C 0.507598310 0.584517970 0.709366150 C21 C 0.826116060 0.249668280 0.812774370 C22 C 0.647025430 0.751432150 0.804804880 C23 C 0.697336630 0.427738610 0.735779470 C24 C 0.603844880 0.479720300 0.690506490 C25 C 0.724841450 0.304677740 0.763906310 C26 C 0.775054000 0.060501790 0.817951810 C27 C 0.723390130 0.905598580 1.005272490 C28 C 0.017118250 0.703204290 0.096206000 C29 C 0.845267230 0.121754340 0.838175960 N1 N 0.585660900 0.738569790 0.905859790 N2 N 0.023443990 0.577419030 0.182196060 N3 N 0.682700050 0.114550690 0.772848800 H1 H 0.381826500 0.427097920 0.607202220 H2 H 0.536108430 0.687730280 0.891964170 H3 H 0.166376200 0.473499670 0.379718120 H4 H -0.024653500 0.527000790 0.170174900 H5 H 0.404562210 0.722695550 0.439600640 H6 H 0.456478580 0.556676970 0.753136770 H7 H 0.615146970 0.665263290 0.669650810 H8 H 0.506558260 0.234652950 0.684498310 H9 H 0.701299100 0.807749410 0.821549250 H10 H 0.752480200 0.478418650 0.751314320 H11 H 0.632904690 0.065317510 0.759303700 H12 H 0.917675960 0.076434130 0.873950380 H13 H -0.037334390 0.746956340 0.018321840 H14 H 0.777117170 0.980328350 1.066621220 H15 H -0.144228730 0.619944440 0.001128630 H16 H 0.650701650 0.847735790 1.024306440 H17 H 0.787913500 -0.034533220 0.836264230 O1 O 0.788266650 0.947939680 0.966191990 O2 O 0.887729760 0.308353860 0.829866890 O3 O 0.211993050 0.782771300 0.224439340 #END data_TH1_01397 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 10.7471 _cell_length_b 17.5788 _cell_length_c 15.5676 _cell_angle_alpha 90.0 _cell_angle_beta 83.237 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.361042290 0.973340700 0.279102130 C2 C 0.561835020 0.693347410 0.121809950 C3 C 0.190682880 0.886231080 0.524188500 C4 C 0.549337600 0.898938530 0.200898100 C5 C 0.594690390 0.829872580 0.163233280 C6 C 0.237991840 0.951808160 0.680113410 C7 C 0.225398270 0.884350370 0.368063730 C8 C 0.128703800 0.853253220 0.606246740 C9 C 0.515068090 0.766473640 0.161358510 C10 C 0.271566750 0.949163550 0.524656160 C11 C 0.765185210 0.757172320 0.090518070 C12 C 0.389259520 0.772896640 0.197661120 C13 C 0.248653900 0.989158720 0.230152760 C14 C 0.329820230 0.979978390 0.446451320 C15 C 0.211955210 0.856994730 0.276472640 C16 C 0.344833500 0.840258700 0.234452420 C17 C 0.115222430 1.061748370 0.147681420 C18 C 0.425779550 0.903496920 0.235904170 C19 C 0.223598250 1.056469430 0.190327940 C20 C 0.306414730 0.947561640 0.369441230 C21 C -0.080820850 1.004142490 0.100979770 C22 C 0.168620110 0.854352380 0.444456070 C23 C 0.061878890 0.931223550 0.187039130 C24 C 0.167607220 0.925968810 0.228697070 C25 C 0.033742690 0.999248030 0.145749900 C26 C -0.017078040 1.135485110 0.065132770 C27 C 0.159275800 0.891405290 0.684196270 C28 C 0.693633860 0.694123650 0.086593960 C29 C -0.099241920 1.077568390 0.060871340 N1 N 0.293101470 0.980412080 0.603221700 N2 N 0.718461210 0.823375850 0.127475600 N3 N 0.087284880 1.128620750 0.106999480 H1 H 0.423540750 1.022111250 0.280207830 H2 H 0.351008510 1.025440860 0.603404120 H3 H 0.611560010 0.947530700 0.202015500 H4 H 0.775268280 0.868810250 0.128892930 H5 H 0.330379700 0.723061520 0.195197470 H6 H 0.392080720 1.028557060 0.447521230 H7 H 0.149554340 0.808295840 0.275374610 H8 H 0.285866440 1.105039520 0.191446310 H9 H 0.105875900 0.805945840 0.446295270 H10 H -0.002719150 0.884153610 0.184391550 H11 H 0.145716110 1.173270340 0.108463360 H12 H -0.180981710 1.084772450 0.027262020 H13 H 0.733352660 0.642589200 0.056927340 H14 H 0.117142430 0.870092960 0.746044290 H15 H 0.863246990 0.758831920 0.064702020 H16 H 0.261808770 0.980879950 0.737312750 H17 H -0.029195630 1.190428970 0.035736890 O1 O 0.057906110 0.798386860 0.607195850 O2 O -0.153047340 0.950293950 0.098597000 O3 O 0.493903010 0.637422020 0.119564930 #END data_TH1_01398 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 14.1695 _cell_length_b 13.2994 _cell_length_c 34.8291 _cell_angle_alpha 90.0 _cell_angle_beta 59.8274 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.383128960 0.596055180 0.395485910 C2 C 0.715853500 0.343231920 0.258807940 C3 C 0.351778870 0.451024630 0.512132890 C4 C 0.568597020 0.580353050 0.322371040 C5 C 0.647667160 0.516396390 0.289798740 C6 C 0.362079220 0.560264140 0.578235270 C7 C 0.357420220 0.447871800 0.441668890 C8 C 0.340303080 0.396103060 0.551449000 C9 C 0.633036510 0.411426860 0.292956720 C10 C 0.367504440 0.555839700 0.508124070 C11 C 0.819196150 0.495911380 0.222060330 C12 C 0.538229150 0.370986390 0.329139310 C13 C 0.279659340 0.563525250 0.395544120 C14 C 0.378269200 0.607148970 0.470699350 C15 C 0.354145680 0.402289640 0.402094940 C16 C 0.460972090 0.433292300 0.360962030 C17 C 0.114399650 0.583925130 0.393076840 C18 C 0.476661960 0.538577080 0.357393300 C19 C 0.206306950 0.626229930 0.392533860 C20 C 0.373172480 0.553147350 0.438054320 C21 C 0.001089470 0.433745520 0.397243060 C22 C 0.346925400 0.397919890 0.478220470 C23 C 0.174112190 0.417097160 0.399656560 C24 C 0.263857690 0.458254160 0.399134200 C25 C 0.097703420 0.479217930 0.396636400 C26 C -0.050845440 0.606087210 0.390556250 C27 C 0.346804260 0.459660570 0.584132810 C28 C 0.810134800 0.394433040 0.223119660 C29 C -0.071708880 0.506103760 0.393904340 N1 N 0.372250060 0.607896960 0.541550290 N2 N 0.741061620 0.555974890 0.254159470 N3 N 0.039061580 0.644871560 0.390114500 H1 H 0.395281310 0.677280580 0.392716410 H2 H 0.383506030 0.682892180 0.538613490 H3 H 0.580671200 0.661263540 0.319625820 H4 H 0.751364840 0.631104260 0.251967710 H5 H 0.529396910 0.289890020 0.330614910 H6 H 0.390375300 0.688054980 0.467926440 H7 H 0.342016390 0.321186540 0.404861970 H8 H 0.218431930 0.707133980 0.389778580 H9 H 0.334738410 0.317295520 0.482299290 H10 H 0.158920480 0.336806050 0.402364480 H11 H 0.051169880 0.719772340 0.387570450 H12 H -0.143565890 0.477732410 0.394167940 H13 H 0.873365180 0.348955820 0.197222220 H14 H 0.339056760 0.424175540 0.613524790 H15 H 0.888614350 0.535278180 0.195818570 H16 H 0.367117890 0.608693820 0.602146710 H17 H -0.103970590 0.660971570 0.388044820 O1 O 0.326571750 0.304739500 0.555550730 O2 O -0.014930970 0.342637000 0.400338690 O3 O 0.704609180 0.251518450 0.260977910 #END data_TH1_01399 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,+y,1/2-z 4 1/2-x,1/2-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,-y,1/2+z 8 1/2+x,1/2+y,1/2-z _cell_length_a 18.1022 _cell_length_b 25.3591 _cell_length_c 13.565 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.137642590 0.300020410 0.593077720 C2 C -0.108002530 0.402370130 0.396318060 C3 C 0.319482710 0.375152710 0.443016640 C4 C 0.014386250 0.351507760 0.604621790 C5 C -0.044407190 0.376005300 0.554112080 C6 C 0.435391920 0.421426460 0.547029450 C7 C 0.203538070 0.328019740 0.444030510 C8 C 0.380366820 0.400346350 0.386471470 C9 C -0.046285740 0.376660490 0.450390060 C10 C 0.319941270 0.374505100 0.546766940 C11 C -0.159005530 0.423907890 0.559014920 C12 C 0.011423900 0.352492780 0.397572070 C13 C 0.136702610 0.244690000 0.548562930 C14 C 0.261921130 0.350495430 0.599631640 C15 C 0.135477690 0.300692020 0.401329810 C16 C 0.068852060 0.328566450 0.446745180 C17 C 0.135984370 0.149997520 0.547713630 C18 C 0.070065780 0.328185090 0.550925270 C19 C 0.136936890 0.197961690 0.600274290 C20 C 0.204675160 0.327640710 0.548211650 C21 C 0.133795730 0.099445620 0.387743110 C22 C 0.260215390 0.351469730 0.392556880 C23 C 0.134593730 0.198172740 0.393205110 C24 C 0.135526180 0.245023800 0.444381070 C25 C 0.134807120 0.149778330 0.443967490 C26 C 0.135299880 0.055165670 0.548576590 C27 C 0.438318500 0.423415290 0.447327310 C28 C -0.164153220 0.425932810 0.459475530 C29 C 0.134149570 0.052190840 0.448895820 N1 N 0.378339620 0.397845040 0.596221160 N2 N -0.101267930 0.399831840 0.605891410 N3 N 0.136199290 0.102311180 0.597469440 H1 H 0.138551650 0.299741080 0.673457660 H2 H 0.378555260 0.397335040 0.670458340 H3 H 0.015314390 0.351222000 0.684685540 H4 H -0.099809010 0.399318610 0.680103530 H5 H 0.008361180 0.353679080 0.317795580 H6 H 0.262803140 0.350207820 0.679696370 H7 H 0.134572700 0.300974790 0.321071420 H8 H 0.137847470 0.197697300 0.680338660 H9 H 0.261497290 0.352630150 0.312692670 H10 H 0.133683370 0.196664260 0.313352220 H11 H 0.137043160 0.102561030 0.671703340 H12 H 0.133464850 0.014283490 0.412368720 H13 H -0.210532470 0.445278740 0.424569740 H14 H 0.484208640 0.442365250 0.410561160 H15 H -0.200176090 0.441178510 0.607131990 H16 H 0.477919090 0.438340570 0.593458540 H17 H 0.135578350 0.020498450 0.595223110 O1 O 0.380964380 0.401332490 0.296004050 O2 O 0.132786110 0.098425890 0.297283610 O3 O -0.110628930 0.403374120 0.305915730 #END data_TH1_01400 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 24.8673 _cell_length_b 11.3514 _cell_length_c 20.2775 _cell_angle_alpha 90.0 _cell_angle_beta 71.8638 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.410808790 0.416785250 0.381869760 C2 C 0.179972840 0.542090280 0.537113500 C3 C 0.490718450 0.756561130 0.371516390 C4 C 0.320681090 0.377336900 0.485505000 C5 C 0.264635180 0.410503300 0.521869650 C6 C 0.588455850 0.785929990 0.409392190 C7 C 0.417575760 0.628683400 0.357037540 C8 C 0.515998880 0.876220020 0.366630890 C9 C 0.239049700 0.506304620 0.499191410 C10 C 0.515326570 0.659790350 0.394692220 C11 C 0.179474020 0.379276610 0.616908870 C12 C 0.270199620 0.568765280 0.439596640 C13 C 0.407844420 0.399667350 0.308356460 C14 C 0.490997440 0.546707300 0.399109790 C15 C 0.364493620 0.594202240 0.338881560 C16 C 0.324905540 0.536523600 0.404041140 C17 C 0.420956500 0.300971350 0.199724140 C18 C 0.350097760 0.440137660 0.427365760 C19 C 0.426880070 0.302920080 0.266645910 C20 C 0.442714850 0.532247610 0.380391110 C21 C 0.389504900 0.395290240 0.105328260 C22 C 0.441381470 0.738989410 0.352756500 C23 C 0.376935490 0.493972070 0.219634420 C24 C 0.382684530 0.496030190 0.284964180 C25 C 0.395978300 0.396350630 0.175798560 C26 C 0.434511580 0.200561280 0.091317740 C27 C 0.566939300 0.882608930 0.387545300 C28 C 0.152401510 0.470434110 0.597883610 C29 C 0.410901940 0.289300080 0.065163670 N1 N 0.563877580 0.677355710 0.413120230 N2 N 0.233880340 0.349219580 0.580543520 N3 N 0.439662370 0.205026500 0.156466850 H1 H 0.430224660 0.342416140 0.399892260 H2 H 0.581414540 0.607988600 0.429688100 H3 H 0.340037380 0.303267590 0.503440240 H4 H 0.252272480 0.280705070 0.596679580 H5 H 0.249301560 0.642079530 0.423486610 H6 H 0.510322300 0.472604280 0.417058820 H7 H 0.345108410 0.668464740 0.320889830 H8 H 0.446221220 0.228860800 0.284611780 H9 H 0.423473870 0.815268000 0.335120750 H10 H 0.357902300 0.565981420 0.199682800 H11 H 0.457522620 0.136877640 0.173692650 H12 H 0.407436640 0.283147660 0.013413760 H13 H 0.109338410 0.492030460 0.627740050 H14 H 0.587364790 0.967319400 0.385176240 H15 H 0.159681050 0.325050150 0.661879470 H16 H 0.626253000 0.788957680 0.425133940 H17 H 0.450637970 0.121159920 0.062259470 O1 O 0.495170180 0.961710140 0.346567140 O2 O 0.367858120 0.477599340 0.083510060 O3 O 0.156925260 0.625379240 0.518180350 #END data_TH1_01401 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 +z,+x,+y 3 +y,+z,+x 4 -x,-y,-z 5 -z,-x,-y 6 -y,-z,-x _cell_length_a 19.0445 _cell_length_b 19.0445 _cell_length_c 19.0445 _cell_angle_alpha 114.7617 _cell_angle_beta 114.7617 _cell_angle_gamma 114.7617 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.798179520 0.224890500 0.005134260 C2 C 1.180328260 0.402569790 0.403894040 C3 C 0.755225730 0.424814460 0.152260390 C4 C 0.996512160 0.308669110 0.127829930 C5 C 1.087781200 0.351372260 0.225675750 C6 C 0.736605770 0.538628520 0.103036250 C7 C 0.778470700 0.303810440 0.126263010 C8 C 0.740544660 0.492155340 0.206013970 C9 C 1.084591870 0.357701990 0.300452920 C10 C 0.759696700 0.418227850 0.078061480 C11 C 1.271900340 0.429631560 0.343904850 C12 C 0.988892960 0.320778230 0.276273570 C13 C 0.702220160 0.111013230 -0.049041220 C14 C 0.773626420 0.354104590 0.027552840 C15 C 0.790197390 0.235710920 0.141994930 C16 C 0.899737870 0.279080000 0.180818690 C17 C 0.541545110 -0.087566760 -0.195133430 C18 C 0.904013190 0.273173710 0.106418790 C19 C 0.625412090 0.010460120 -0.158058890 C20 C 0.782818430 0.297894370 0.051897620 C21 C 0.448180010 -0.185749670 -0.160134930 C22 C 0.764866230 0.366432650 0.175478560 C23 C 0.615921120 0.021066230 -0.011058620 C24 C 0.697830490 0.116827050 0.025270720 C25 C 0.536239490 -0.082934560 -0.121986120 C26 C 0.380701360 -0.286520150 -0.342660710 C27 C 0.731631940 0.548465940 0.175070760 C28 C 1.274201980 0.437993380 0.419215040 C29 C 0.370913100 -0.287867310 -0.276662610 N1 N 0.750189420 0.475776100 0.055377230 N2 N 1.182081750 0.387796350 0.249705840 N3 N 0.463009970 -0.190031470 -0.304254160 H1 H 0.801527980 0.220359570 -0.052234380 H2 H 0.753409530 0.470943930 0.002259250 H3 H 0.999814390 0.304144500 0.070665890 H4 H 1.184185500 0.383196250 0.196087060 H5 H 0.989045600 0.326767810 0.335514770 H6 H 0.776966740 0.349567280 -0.029595690 H7 H 0.786858150 0.240243620 0.199281700 H8 H 0.628766420 0.005976920 -0.215182940 H9 H 0.761093070 0.373202710 0.232947240 H10 H 0.609559490 0.021822480 0.043164560 H11 H 0.466963370 -0.193150730 -0.356449800 H12 H 0.304859150 -0.365584420 -0.309519120 H13 H 1.346520230 0.471470780 0.492958200 H14 H 0.720837140 0.598840550 0.211406600 H15 H 1.340824270 0.455499630 0.353856370 H16 H 0.730142270 0.579829710 0.079060020 H17 H 0.324102500 -0.361523860 -0.429410930 O1 O 0.736473900 0.498972710 0.270955750 O2 O 0.442127630 -0.183444400 -0.097648700 O3 O 1.179168330 0.408805140 0.470148960 #END data_TH1_01402 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,+y,1/2-z 4 1/2-x,1/2-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,-y,1/2+z 8 1/2+x,1/2+y,1/2-z _cell_length_a 34.8244 _cell_length_b 22.576 _cell_length_c 10.3323 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.703215820 0.387429380 0.414162280 C2 C 0.829198160 0.555282220 0.429692030 C3 C 0.704435600 0.343337940 0.007938570 C4 C 0.767120230 0.421995980 0.517775850 C5 C 0.797254950 0.463707210 0.518519360 C6 C 0.705281890 0.225972190 -0.075806630 C7 C 0.703629040 0.413770860 0.183884980 C8 C 0.704833350 0.331396890 -0.133590940 C9 C 0.797574640 0.511022150 0.429820400 C10 C 0.704478620 0.296673530 0.098273540 C11 C 0.856658720 0.498457550 0.609753020 C12 C 0.767354340 0.516189760 0.340111610 C13 C 0.667967710 0.427285430 0.426900590 C14 C 0.704093250 0.308512440 0.232258620 C15 C 0.703133640 0.474474890 0.249187980 C16 C 0.737919970 0.475519960 0.339240810 C17 C 0.607834390 0.461185740 0.513229730 C18 C 0.737944690 0.428214780 0.428846590 C19 C 0.638432060 0.420285260 0.514186870 C20 C 0.703674540 0.366500300 0.273576860 C21 C 0.575308850 0.551895350 0.422586680 C22 C 0.704003850 0.402131970 0.053150270 C23 C 0.638017130 0.514468640 0.336505000 C24 C 0.667903300 0.474590590 0.337294100 C25 C 0.607420380 0.508489040 0.424506950 C26 C 0.547613220 0.494348710 0.601137100 C27 C 0.705262670 0.268757900 -0.167698930 C28 C 0.858697320 0.544943890 0.527171120 C29 C 0.545459740 0.540776030 0.518430650 N1 N 0.704905270 0.238859630 0.053489730 N2 N 0.827038420 0.458728320 0.606667780 N3 N 0.577682680 0.455410130 0.599709250 H1 H 0.703251280 0.350938780 0.483315040 H2 H 0.704934690 0.205538580 0.118298360 H3 H 0.767145050 0.385640930 0.586637670 H4 H 0.826752450 0.424836660 0.670040680 H5 H 0.768442350 0.553101060 0.273112110 H6 H 0.704128530 0.272179230 0.301175500 H7 H 0.703100000 0.510907700 0.180133180 H8 H 0.638474910 0.383930680 0.583049750 H9 H 0.703980490 0.437054340 -0.018853220 H10 H 0.636846240 0.551349230 0.269440650 H11 H 0.578037770 0.421529710 0.663106990 H12 H 0.521288030 0.570813520 0.521958140 H13 H 0.882509680 0.575618520 0.532035500 H14 H 0.705569690 0.257137840 -0.269245250 H15 H 0.878294150 0.490065540 0.682805510 H16 H 0.705597290 0.179213860 -0.099282300 H17 H 0.525720260 0.485380100 0.672980670 O1 O 0.704813020 0.371471550 -0.213881100 O2 O 0.574415880 0.593423030 0.345962050 O3 O 0.830001660 0.596833220 0.353116380 #END data_TH1_01403 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,1/2+z 3 1/2-x,1/2+y,1/2+z 4 1/2+x,1/2-y,+z _cell_length_a 29.2216 _cell_length_b 10.7987 _cell_length_c 10.8212 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.143067290 0.180526490 0.095120330 C2 C 0.083984580 -0.015179660 0.568019960 C3 C 0.208656540 0.517050440 0.216653940 C4 C 0.139733800 -0.002568830 0.249447470 C5 C 0.124780510 -0.046780450 0.365211180 C6 C 0.296973510 0.578280600 0.140856080 C7 C 0.144787900 0.375149270 0.211840210 C8 C 0.229141310 0.634566700 0.262161150 C9 C 0.099935000 0.030420120 0.445717420 C10 C 0.233080960 0.437960460 0.137040110 C11 C 0.120313740 -0.212535040 0.513148010 C12 C 0.090179810 0.152650590 0.409122180 C13 C 0.098384800 0.226725240 0.038155380 C14 C 0.213316320 0.326757840 0.094441510 C15 C 0.097204710 0.325092040 0.242230930 C16 C 0.104748330 0.195960960 0.296174010 C17 C 0.040106900 0.248982890 -0.116721450 C18 C 0.129667660 0.117469100 0.216195250 C19 C 0.082206420 0.198362510 -0.077966620 C20 C 0.169685550 0.296555370 0.131913140 C21 C -0.029501160 0.381258310 -0.077937730 C22 C 0.164132520 0.483650230 0.253319930 C23 C 0.032363460 0.354594800 0.080054950 C24 C 0.073447360 0.305278770 0.118033500 C25 C 0.014934990 0.327331720 -0.038082340 C26 C -0.017838550 0.270000300 -0.273140750 C27 C 0.275362530 0.658383570 0.217477300 C28 C 0.096304470 -0.143175030 0.594830390 C29 C -0.043718890 0.345911950 -0.202124130 N1 N 0.276891540 0.471074440 0.101119080 N2 N 0.134338720 -0.167014950 0.401489120 N3 N 0.022872090 0.222327850 -0.232934180 H1 H 0.162294510 0.119926720 0.033454830 H2 H 0.294305380 0.414345970 0.044147030 H3 H 0.158887680 -0.062898680 0.187997730 H4 H 0.152123270 -0.222089750 0.343741570 H5 H 0.070994380 0.209740230 0.473193310 H6 H 0.232455270 0.266367080 0.033017290 H7 H 0.078009740 0.385602800 0.303807840 H8 H 0.101368150 0.138004040 -0.139370480 H9 H 0.146233600 0.546522080 0.314657190 H10 H 0.012168870 0.415212960 0.138378950 H11 H 0.040940730 0.166246430 -0.289050880 H12 H -0.075777990 0.382150020 -0.236577480 H13 H 0.085696280 -0.181857340 0.682460070 H14 H 0.292171010 0.742463400 0.247297570 H15 H 0.129773620 -0.307774050 0.531431610 H16 H 0.331304630 0.594399080 0.106705430 H17 H -0.027838990 0.242721640 -0.365604070 O1 O 0.208405160 0.704741150 0.331643420 O2 O -0.051950500 0.449792570 -0.010745410 O3 O 0.062292930 0.050704350 0.639528640 #END data_TH1_01404 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,-z _cell_length_a 31.5451 _cell_length_b 11.3837 _cell_length_c 11.5222 _cell_angle_alpha 90.0 _cell_angle_beta 51.504 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.392214180 1.271129930 0.572115670 C2 C 0.604423530 1.313125650 -0.001331370 C3 C 0.412218600 0.941523420 0.717715460 C4 C 0.478254280 1.395257200 0.386805750 C5 C 0.529682390 1.402114790 0.246381490 C6 C 0.386460600 0.918295660 0.996036330 C7 C 0.417726750 1.063084020 0.536920800 C8 C 0.420121080 0.825268230 0.760611150 C9 C 0.550247330 1.306908460 0.147051070 C10 C 0.392191000 1.038147720 0.814830050 C11 C 0.610790820 1.512068430 0.068671790 C12 C 0.518747410 1.204481370 0.189775040 C13 C 0.356130250 1.238547540 0.530826930 C14 C 0.384849510 1.147980490 0.773004150 C15 C 0.429301590 1.093921050 0.390566440 C16 C 0.468545930 1.197629690 0.326786310 C17 C 0.280003690 1.252329570 0.531547480 C18 C 0.448368190 1.293876080 0.425484930 C19 C 0.308628370 1.293499480 0.580535410 C20 C 0.397579650 1.159406210 0.635499370 C21 C 0.269766550 1.112351190 0.380908360 C22 C 0.424863870 0.955950430 0.577934420 C23 C 0.348265440 1.102211570 0.384485790 C24 C 0.376255790 1.142269900 0.432186860 C25 C 0.299601260 1.156540990 0.433326310 C26 C 0.203432670 1.267699420 0.533915700 C27 C 0.405539440 0.821939030 0.907989000 C28 C 0.632918900 1.423777200 -0.031972940 C29 C 0.220034750 1.176088150 0.439590230 N1 N 0.379784060 1.023683270 0.952314670 N2 N 0.560779320 1.502788470 0.204042490 N3 N 0.232098930 1.305612890 0.579435640 H1 H 0.376668500 1.345413300 0.648222740 H2 H 0.365458360 1.092938630 1.021627500 H3 H 0.462755090 1.469227280 0.462649410 H4 H 0.545985980 1.570801590 0.275294990 H5 H 0.535727540 1.132741290 0.110803010 H6 H 0.369366080 1.221996980 0.848775980 H7 H 0.444825870 1.019746780 0.314578600 H8 H 0.293152970 1.367484220 0.656351340 H9 H 0.440198080 0.879871320 0.505740870 H10 H 0.362268030 1.028684000 0.308916130 H11 H 0.218150820 1.374137760 0.649716030 H12 H 0.196452170 1.148169530 0.405637800 H13 H 0.672584780 1.433800210 -0.138159660 H14 H 0.410373410 0.739791400 0.945759190 H15 H 0.631342240 1.594891680 0.047885470 H16 H 0.375418180 0.917509920 1.105833070 H17 H 0.166608810 1.316106870 0.578652570 O1 O 0.437548550 0.739974600 0.677492800 O2 O 0.286178000 1.028935010 0.295315990 O3 O 0.623071240 1.231052040 -0.089479650 #END data_TH1_01405 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,+z 3 1/4-x,1/4+y,1/4+z 4 1/4+x,1/4-y,1/4+z 5 +x,1/2+y,1/2+z 6 -x,1/2-y,1/2+z 7 1/4-x,3/4+y,3/4+z 8 1/4+x,3/4-y,3/4+z 9 1/2+x,+y,1/2+z 10 1/2-x,-y,1/2+z 11 3/4-x,1/4+y,3/4+z 12 3/4+x,1/4-y,3/4+z 13 1/2+x,1/2+y,+z 14 1/2-x,1/2-y,+z 15 3/4-x,3/4+y,1/4+z 16 3/4+x,3/4-y,1/4+z _cell_length_a 40.1329 _cell_length_b 17.4237 _cell_length_c 16.9875 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.470872590 0.302322380 0.605372980 C2 C 0.426152890 0.600402320 0.714539800 C3 C 0.539231640 0.373044490 0.423321430 C4 C 0.460628230 0.396429840 0.720878390 C5 C 0.449549250 0.469496180 0.745127070 C6 C 0.604051610 0.315956190 0.416482140 C7 C 0.485573740 0.376397700 0.487625800 C8 C 0.561443220 0.399935630 0.358914630 C9 C 0.437901050 0.523178890 0.689666060 C10 C 0.550487190 0.319946460 0.479816980 C11 C 0.439397190 0.559962090 0.849323870 C12 C 0.437452430 0.502958420 0.609472220 C13 C 0.440849640 0.272966510 0.559011080 C14 C 0.529207600 0.294833650 0.540632080 C15 C 0.449464110 0.400510040 0.501688260 C16 C 0.448257170 0.431673510 0.585697510 C17 C 0.398009020 0.184383440 0.520481610 C18 C 0.459891920 0.378295240 0.641997750 C19 C 0.425611300 0.202730930 0.568260810 C20 C 0.497188130 0.323053020 0.543982380 C21 C 0.357076250 0.218251230 0.413431530 C22 C 0.506377480 0.400841060 0.428308770 C23 C 0.402259680 0.308281310 0.456085660 C24 C 0.429203820 0.326285280 0.502663830 C25 C 0.386162450 0.236961380 0.464149410 C26 C 0.355303700 0.094791810 0.482813390 C27 C 0.594795740 0.366868020 0.360338690 C28 C 0.427905730 0.614190770 0.799061080 C29 C 0.342673970 0.142710310 0.427576240 N1 N 0.582832280 0.292695350 0.474758280 N2 N 0.449968910 0.489564660 0.824003100 N3 N 0.382119590 0.114238080 0.528278890 H1 H 0.479848380 0.261163960 0.648836970 H2 H 0.590833490 0.254704650 0.515244410 H3 H 0.469571670 0.355416770 0.764152130 H4 H 0.458315400 0.451065410 0.863584670 H5 H 0.428345160 0.545565600 0.568250470 H6 H 0.538137370 0.253837570 0.583938620 H7 H 0.440504400 0.441608730 0.458289630 H8 H 0.434559480 0.161745020 0.611556160 H9 H 0.498470220 0.441657490 0.383920060 H10 H 0.392538280 0.347488420 0.412184250 H11 H 0.390638420 0.076703870 0.568623310 H12 H 0.321429980 0.125654600 0.392524710 H13 H 0.419719040 0.669359580 0.820915760 H14 H 0.612163820 0.384149120 0.314998300 H15 H 0.440878850 0.569154580 0.912289160 H16 H 0.628715190 0.290783420 0.418495500 H17 H 0.344939420 0.038466360 0.494158080 O1 O 0.552098420 0.446217530 0.309110210 O2 O 0.346379290 0.263307000 0.363964090 O3 O 0.415916980 0.648011740 0.667084910 #END data_TH1_01406 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 8.9043 _cell_length_b 35.1017 _cell_length_c 10.7627 _cell_angle_alpha 90.0 _cell_angle_beta 128.9225 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.124444200 0.631713880 0.431740210 C2 C -0.149225830 0.488454700 0.086939400 C3 C -0.138828490 0.627190710 0.657822120 C4 C 0.199078910 0.567632450 0.361358910 C5 C 0.127014060 0.533099740 0.275661430 C6 C 0.075874590 0.639532920 0.984738460 C7 C -0.152321820 0.622852390 0.427003280 C8 C -0.239059290 0.625203660 0.727728290 C9 C -0.071554730 0.524776000 0.177883640 C10 C 0.060002050 0.635115790 0.753739190 C11 C 0.185226030 0.473084130 0.204860990 C12 C -0.197634830 0.551427750 0.166703280 C13 C 0.001543230 0.661067110 0.299127530 C14 C 0.153556360 0.636937110 0.686171640 C15 C -0.243196320 0.617010790 0.251852820 C16 C -0.127556370 0.585145470 0.250262510 C17 C -0.064178850 0.716933460 0.143330370 C18 C 0.072172800 0.593154160 0.348021920 C19 C 0.069185200 0.692524860 0.271448840 C20 C 0.047421870 0.630838380 0.524664980 C21 C -0.405486990 0.734856250 -0.090407250 C22 C -0.243391730 0.621087560 0.493156120 C23 C -0.328178820 0.676950270 0.076344220 C24 C -0.198226900 0.653096890 0.201338980 C25 C -0.263486620 0.709321940 0.045045800 C26 C -0.126710460 0.773014170 -0.011058090 C27 C -0.114751020 0.632046530 0.899290890 C28 C -0.003912650 0.463335300 0.108823400 C29 C -0.320079360 0.767334020 -0.110013940 N1 N 0.162524500 0.641107980 0.915750900 N2 N 0.250746460 0.506812840 0.286457600 N3 N -0.000940770 0.748813940 0.112251060 H1 H 0.278558840 0.637876470 0.507153930 H2 H 0.304779520 0.646774910 0.984156840 H3 H 0.352579000 0.573781600 0.436494000 H4 H 0.392774060 0.512826780 0.356497940 H5 H -0.349668620 0.544169830 0.090444810 H6 H 0.307063670 0.643074550 0.761242990 H7 H -0.397075710 0.610855980 0.176563010 H8 H 0.222703480 0.698656480 0.346595800 H9 H -0.396230220 0.615050830 0.422585330 H10 H -0.482492660 0.671884660 -0.001490190 H11 H 0.141733550 0.754205530 0.182730350 H12 H -0.415858750 0.787001970 -0.206522480 H13 H -0.051257860 0.436434580 0.045841990 H14 H -0.179078030 0.630990340 0.957353890 H15 H 0.295243560 0.454798970 0.222577200 H16 H 0.170488860 0.644689750 1.112258220 H17 H -0.060629550 0.796973350 -0.023760400 O1 O -0.412290370 0.618321670 0.646110940 O2 O -0.579833770 0.728715370 -0.177430130 O3 O -0.321860640 0.480667310 0.001099320 #END data_TH1_01407 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,+y,1/2-z 4 1/2-x,1/2-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,-y,1/2+z 8 1/2+x,1/2+y,1/2-z _cell_length_a 37.724 _cell_length_b 20.7837 _cell_length_c 10.3827 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.812578170 0.120473260 0.083979900 C2 C 0.930902330 -0.057669740 0.080399130 C3 C 0.811561330 0.171577600 0.486656290 C4 C 0.872377050 0.084280200 -0.014851720 C5 C 0.900686720 0.039996800 -0.012697670 C6 C 0.810611530 0.299708540 0.565917740 C7 C 0.812356150 0.093688810 0.314025600 C8 C 0.811222640 0.185667270 0.627068040 C9 C 0.901191850 -0.010675620 0.077217610 C10 C 0.811405170 0.221543030 0.395153330 C11 C 0.956285030 0.003549530 -0.099420610 C12 C 0.873007090 -0.016602670 0.165209230 C13 C 0.780574380 0.075905800 0.071016890 C14 C 0.811724020 0.207623830 0.262244660 C15 C 0.812881730 0.027242460 0.251150770 C16 C 0.845355660 0.026574480 0.163251560 C17 C 0.725827190 0.036389540 -0.016557600 C18 C 0.845172080 0.077240820 0.072450850 C19 C 0.753581390 0.081826960 -0.017478660 C20 C 0.812192520 0.144317570 0.223141430 C21 C 0.696529740 -0.062496770 0.075240570 C22 C 0.812042900 0.107364960 0.443706920 C23 C 0.753612260 -0.019066370 0.162568530 C24 C 0.780721340 0.025238150 0.161816410 C25 C 0.725655000 -0.014294790 0.073345990 C26 C 0.670996440 -0.002341410 -0.105732210 C27 C 0.810737250 0.253967960 0.658835790 C28 C 0.958390970 -0.046213120 -0.015538240 C29 C 0.669232490 -0.052180340 -0.021927910 N1 N 0.810932250 0.284687850 0.437710970 N2 N 0.928464390 0.045716420 -0.099151100 N3 N 0.698277030 0.040966530 -0.104237110 H1 H 0.812451820 0.159556920 0.013906320 H2 H 0.810820760 0.320363570 0.372069820 H3 H 0.872241330 0.123218580 -0.084631630 H4 H 0.928049320 0.082012410 -0.163398790 H5 H 0.874183830 -0.056122140 0.233208760 H6 H 0.811598430 0.246538430 0.192411250 H7 H 0.813009480 -0.011779150 0.321124940 H8 H 0.753462320 0.120765440 -0.087258730 H9 H 0.812150390 0.070006980 0.516562530 H10 H 0.752703720 -0.058628150 0.230523770 H11 H 0.698453810 0.077271720 -0.168478530 H12 H 0.647297080 -0.085640290 -0.025541510 H13 H 0.980751010 -0.078757520 -0.018171000 H14 H 0.810477880 0.267392530 0.759474570 H15 H 0.976442470 0.012819050 -0.171362680 H16 H 0.810252430 0.350677470 0.587656330 H17 H 0.650971640 0.006096050 -0.178567780 O1 O 0.811361290 0.142779580 0.708348230 O2 O 0.695894940 -0.107020430 0.152883000 O3 O 0.931833630 -0.102161940 0.158074540 #END data_TH1_01408 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,+z 3 1/4-x,1/4+y,1/4+z 4 1/4+x,1/4-y,1/4+z 5 +x,1/2+y,1/2+z 6 -x,1/2-y,1/2+z 7 1/4-x,3/4+y,3/4+z 8 1/4+x,3/4-y,3/4+z 9 1/2+x,+y,1/2+z 10 1/2-x,-y,1/2+z 11 3/4-x,1/4+y,3/4+z 12 3/4+x,1/4-y,3/4+z 13 1/2+x,1/2+y,+z 14 1/2-x,1/2-y,+z 15 3/4-x,3/4+y,1/4+z 16 3/4+x,3/4-y,1/4+z _cell_length_a 12.3893 _cell_length_b 45.5944 _cell_length_c 21.5121 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.839906200 0.655048600 0.643770370 C2 C 0.579830230 0.586101040 0.813739810 C3 C 1.066242650 0.692855430 0.773384740 C4 C 0.753347940 0.605206950 0.672926000 C5 C 0.689744110 0.589175460 0.715349520 C6 C 1.288213220 0.690012710 0.753084990 C7 C 0.885092960 0.681520900 0.739541600 C8 C 1.139559570 0.706369060 0.820021330 C9 C 0.647020050 0.602782680 0.768675260 C10 C 1.107340800 0.678897950 0.720042080 C11 C 0.606981810 0.543627070 0.745451790 C12 C 0.668650820 0.632675790 0.779155090 C13 C 0.765658800 0.680753890 0.628081030 C14 C 1.037066090 0.666161090 0.676118820 C15 C 0.761897400 0.680713490 0.741984980 C16 C 0.730714970 0.648356730 0.737801780 C17 C 0.669550390 0.714578030 0.562827290 C18 C 0.773125480 0.634427510 0.684428810 C19 C 0.739623250 0.690402430 0.569305060 C20 C 0.927417470 0.667572150 0.686169300 C21 C 0.552781190 0.754184950 0.609309540 C22 C 0.953803770 0.693941320 0.782360110 C23 C 0.654859590 0.718300730 0.675010590 C24 C 0.723243110 0.694709400 0.681422130 C25 C 0.626752420 0.728671160 0.615562660 C26 C 0.574021560 0.748224200 0.496604090 C27 C 1.253988930 0.703751550 0.805312540 C28 C 0.563506080 0.555376570 0.797577330 C29 C 0.530106980 0.762749470 0.545355470 N1 N 1.218029740 0.677863100 0.711336700 N2 N 0.668341940 0.559753010 0.705167240 N3 N 0.641755030 0.724834210 0.504383690 H1 H 0.872611180 0.644289560 0.602600760 H2 H 1.247259980 0.667865460 0.673135110 H3 H 0.785942930 0.594498420 0.631913220 H4 H 0.698999040 0.550060860 0.666982960 H5 H 0.634600340 0.642505960 0.820634400 H6 H 1.069606220 0.655441910 0.635104030 H7 H 0.729248880 0.691455520 0.783095020 H8 H 0.772219580 0.679681930 0.528306690 H9 H 0.924724830 0.704844240 0.823889910 H10 H 0.620570030 0.729626490 0.714671400 H11 H 0.672473440 0.714717190 0.466714260 H12 H 0.476796910 0.781181610 0.537680480 H13 H 0.515315260 0.542041860 0.828539740 H14 H 1.311536130 0.713144380 0.837452310 H15 H 0.595725450 0.520852170 0.732674810 H16 H 1.372874510 0.687853100 0.741378090 H17 H 0.558117610 0.754266090 0.448776690 O1 O 1.105300940 0.718630170 0.866832450 O2 O 0.514653040 0.766773730 0.654716470 O3 O 0.541881100 0.597566600 0.860512490 #END data_TH1_01409 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,-y,1/2-z 3 -x,1/2+y,1/2-z 4 1/2-x,1/2-y,+z 5 -x,-y,-z 6 1/2-x,+y,1/2+z 7 +x,1/2-y,1/2+z 8 1/2+x,1/2+y,-z _cell_length_a 41.7252 _cell_length_b 20.2459 _cell_length_c 11.0582 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.549244500 0.821755630 0.823411800 C2 C 0.679660140 0.802816890 0.645384730 C3 C 0.499289650 0.853311840 0.486791760 C4 C 0.603090850 0.758271650 0.815428920 C5 C 0.634664590 0.755407210 0.770290830 C6 C 0.446268190 0.777245350 0.422582230 C7 C 0.541184080 0.878788630 0.630126500 C8 C 0.483230700 0.866924230 0.369360700 C9 C 0.646406500 0.805305380 0.693534570 C10 C 0.488119110 0.803225980 0.564347520 C11 C 0.685345460 0.699204000 0.758503480 C12 C 0.626178810 0.858242760 0.662303650 C13 C 0.548638600 0.889932440 0.882561050 C14 C 0.503529950 0.790753440 0.675501640 C15 C 0.570367810 0.914609120 0.681678880 C16 C 0.595355730 0.861118690 0.706268620 C17 C 0.539313730 0.969913000 1.039013880 C18 C 0.583862210 0.810688020 0.783281010 C19 C 0.538312880 0.904003160 0.997997200 C20 C 0.529721640 0.828346440 0.707178490 C21 C 0.551852790 1.090326150 1.005554460 C22 C 0.526111880 0.890894030 0.521675480 C23 C 0.561073470 1.004707860 0.845793190 C24 C 0.560112360 0.940408380 0.805605260 C25 C 0.550685300 1.020641150 0.963295810 C26 C 0.529780760 1.049178280 1.196944970 C27 C 0.455782850 0.824624620 0.343915490 C28 C 0.698107980 0.745521170 0.684395900 C29 C 0.540431190 1.100241480 1.128778470 N1 N 0.461718540 0.766321080 0.529771790 N2 N 0.654623750 0.703364300 0.800845050 N3 N 0.529103460 0.985742620 1.154599550 H1 H 0.540389270 0.782830170 0.882821120 H2 H 0.453766260 0.730508760 0.585405580 H3 H 0.594260550 0.719508310 0.874604420 H4 H 0.646171590 0.667713570 0.855773000 H5 H 0.635933350 0.895856580 0.603039830 H6 H 0.494717970 0.751985740 0.734706600 H7 H 0.579208940 0.953472790 0.622351510 H8 H 0.529491790 0.865219480 1.057147590 H9 H 0.534118150 0.929084810 0.459969050 H10 H 0.569690510 1.044879510 0.789732560 H11 H 0.520975640 0.949366860 1.208623660 H12 H 0.540667120 1.149890810 1.164864980 H13 H 0.722497330 0.740831120 0.652406920 H14 H 0.443058690 0.832058040 0.259798810 H15 H 0.698680720 0.656315100 0.788454890 H16 H 0.425938030 0.745351650 0.405243740 H17 H 0.521206280 1.055583370 1.288653640 O1 O 0.492611450 0.910360850 0.300481160 O2 O 0.561676290 1.135256590 0.940895190 O3 O 0.690338060 0.845826480 0.578320020 #END data_TH1_01410 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 27.4706 _cell_length_b 15.8696 _cell_length_c 22.2692 _cell_angle_alpha 90.0 _cell_angle_beta 37.6533 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.161596330 0.753646610 0.885245900 C2 C -0.105970060 0.949570660 1.058965930 C3 C 0.044380290 0.515683010 1.030794790 C4 C 0.101705030 0.852173790 0.862750830 C5 C 0.035357000 0.899057040 0.907726640 C6 C 0.105735200 0.365529340 0.925253980 C7 C 0.054599040 0.666683990 1.032017960 C8 C 0.000849610 0.435967410 1.085788380 C9 C -0.035617990 0.900355460 1.010708170 C10 C 0.115043150 0.515876930 0.927735350 C11 C -0.024288920 0.990627990 0.892604670 C12 C -0.039547300 0.854132570 1.068392010 C13 C 0.173704820 0.788297000 0.936767230 C14 C 0.155837810 0.591840660 0.876343600 C15 C 0.031100000 0.754997650 1.075740950 C16 C 0.025147690 0.808336140 1.024623070 C17 C 0.245503290 0.846863760 0.950066340 C18 C 0.096069900 0.807572630 0.921127160 C19 C 0.244473700 0.816719260 0.891516080 C20 C 0.125502610 0.665999810 0.928518050 C21 C 0.175698900 0.879599330 1.115714440 C22 C 0.014864760 0.592481260 1.082054230 C23 C 0.103943000 0.818497790 1.097299880 C24 C 0.102826390 0.789050250 1.040272460 C25 C 0.175342520 0.847956660 1.053211180 C26 C 0.318572520 0.905484680 0.961682440 C27 C 0.037554370 0.360959170 1.024227690 C28 C -0.094237840 0.994547670 0.991134620 C29 C 0.253274120 0.908242640 1.061149110 N1 N 0.143943270 0.440201420 0.877491130 N2 N 0.039040790 0.944590530 0.851149640 N3 N 0.315681040 0.875886000 0.906885220 H1 H 0.216298500 0.753077270 0.805390930 H2 H 0.194515090 0.440487170 0.803750560 H3 H 0.156203000 0.851587420 0.783211740 H4 H 0.089883090 0.943567620 0.777477110 H5 H -0.095030290 0.856420080 1.147453530 H6 H 0.210327280 0.591304040 0.796802200 H7 H -0.023521790 0.755560940 1.155474760 H8 H 0.298951690 0.816138340 0.811972960 H9 H -0.039662000 0.590204470 1.161355520 H10 H 0.050965920 0.820161430 1.176866380 H11 H 0.365812560 0.875045620 0.833069360 H12 H 0.257488670 0.932008470 1.102440770 H13 H -0.143257500 1.031532140 1.021700300 H14 H 0.008726970 0.300915030 1.059862820 H15 H -0.014460530 1.023614350 0.841071740 H16 H 0.133877640 0.310499260 0.878319660 H17 H 0.376692220 0.926483010 0.919879370 O1 O -0.060860750 0.434489600 1.175632080 O2 O 0.115162140 0.881040400 1.205759430 O3 O -0.168388930 0.951480650 1.148631850 #END data_TH1_01411 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 44.8877 _cell_length_b 11.0326 _cell_length_c 16.4421 _cell_angle_alpha 90.0 _cell_angle_beta 60.1865 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.144871520 0.917416870 0.664057570 C2 C 0.069120740 1.078498880 1.050659940 C3 C 0.237043940 0.786517830 0.654934120 C4 C 0.088727090 0.915689210 0.824666870 C5 C 0.071158170 0.956793310 0.918237640 C6 C 0.263113570 0.556462510 0.586386780 C7 C 0.193768780 0.939488310 0.690502020 C8 C 0.268937880 0.747337700 0.653842640 C9 C 0.087390020 1.034557030 0.952124410 C10 C 0.220231000 0.709714610 0.622203390 C11 C 0.019913160 0.959491910 1.069377930 C12 C 0.121475220 1.070867540 0.891270450 C13 C 0.156392690 1.036568080 0.609747560 C14 C 0.190005170 0.747815650 0.623552540 C15 C 0.175453970 1.061092920 0.724969860 C16 C 0.138662870 1.030836590 0.799925250 C17 C 0.164089180 1.183602020 0.493165150 C18 C 0.122063450 0.952773960 0.766779570 C19 C 0.151861190 1.069782950 0.535883240 C20 C 0.177137920 0.861474910 0.657421250 C21 C 0.193684440 1.382485990 0.480911380 C22 C 0.223267850 0.902150140 0.689128160 C23 C 0.184927740 1.225735160 0.601029240 C24 C 0.173011460 1.114679220 0.642804480 C25 C 0.180681840 1.262240360 0.525404440 C26 C 0.171529480 1.329548370 0.375861690 C27 C 0.280522640 0.625808040 0.616795650 C28 C 0.034018410 1.034308550 1.106350690 C29 C 0.187693260 1.409377640 0.403425430 N1 N 0.233848400 0.595969650 0.588596750 N2 N 0.037616180 0.921190260 0.978293820 N3 N 0.159950650 1.219766890 0.418723310 H1 H 0.132051930 0.857183980 0.638524900 H2 H 0.221776390 0.541164610 0.565210370 H3 H 0.075967730 0.855689030 0.799206830 H4 H 0.026052700 0.865539220 0.953899600 H5 H 0.133247160 1.130758940 0.919496390 H6 H 0.177227100 0.687849800 0.598127440 H7 H 0.188254950 1.121226900 0.750466540 H8 H 0.139092840 1.009761650 0.510463790 H9 H 0.236818070 0.959107680 0.713814200 H10 H 0.197808350 1.288329920 0.624185700 H11 H 0.148070940 1.163354130 0.395769110 H12 H 0.196561030 1.495540550 0.368084170 H13 H 0.019345660 1.063012850 1.178688030 H14 H 0.303603180 0.591965830 0.614144000 H15 H -0.006121240 0.925749000 1.109653740 H16 H 0.271325110 0.465979750 0.558643430 H17 H 0.166848730 1.347931630 0.318458380 O1 O 0.283967810 0.812960920 0.682094180 O2 O 0.208227610 1.452318140 0.507980560 O3 O 0.082831200 1.146301270 1.081536570 #END data_TH1_01412 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 14.5546 _cell_length_b 17.9829 _cell_length_c 24.1958 _cell_angle_alpha 90.0 _cell_angle_beta 56.2293 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.275064360 0.287024160 0.264802960 C2 C -0.161781860 0.164190630 0.448298350 C3 C 0.456162400 0.084967950 0.172082630 C4 C 0.065569770 0.287577670 0.312860540 C5 C -0.039290660 0.256247400 0.358140170 C6 C 0.590588580 0.070321900 0.034204590 C7 C 0.331682560 0.159675830 0.268550140 C8 C 0.516208970 0.013723670 0.143530590 C9 C -0.051618720 0.197667410 0.400345520 C10 C 0.466517760 0.143983840 0.130762720 C11 C -0.234612320 0.253441610 0.405129890 C12 C 0.042301030 0.170673400 0.396771270 C13 C 0.312337140 0.308330850 0.310547370 C14 C 0.409205880 0.211301160 0.158379020 C15 C 0.254502610 0.178786710 0.342264670 C16 C 0.144710080 0.201181710 0.352607190 C17 C 0.384056480 0.387086950 0.358245470 C18 C 0.155946310 0.259991540 0.310505220 C19 C 0.353178750 0.376469050 0.312935120 C20 C 0.342810830 0.218507310 0.226495180 C21 C 0.405662210 0.339554790 0.448429900 C22 C 0.387685960 0.094014490 0.241508180 C23 C 0.331362000 0.260013780 0.396844340 C24 C 0.301189010 0.249548500 0.352649960 C25 C 0.373371050 0.329012460 0.400448820 C26 C 0.456081950 0.466916530 0.405308770 C27 C 0.584256770 0.011457640 0.071100100 C28 C -0.252155450 0.197062820 0.447062870 C29 C 0.447913510 0.413430270 0.447239740 N1 N 0.533963310 0.134916310 0.062458910 N2 N -0.131863150 0.282684500 0.361759050 N3 N 0.425433880 0.454925640 0.361899420 H1 H 0.283684200 0.332394530 0.232329250 H2 H 0.541252810 0.177217010 0.032987380 H3 H 0.074192900 0.332769090 0.280503940 H4 H -0.122849120 0.324600570 0.331510720 H5 H 0.030050760 0.125533520 0.429920950 H6 H 0.417766580 0.256508500 0.126052190 H7 H 0.245896580 0.133480900 0.374685640 H8 H 0.361761180 0.421648240 0.280578820 H9 H 0.381473270 0.047542530 0.271950540 H10 H 0.324161490 0.216433440 0.429994390 H11 H 0.433010270 0.496401840 0.331654460 H12 H 0.472856980 0.424633490 0.481008590 H13 H -0.334451850 0.175120520 0.480802960 H14 H 0.630066080 -0.038901570 0.047266050 H15 H -0.300710300 0.278570930 0.403505950 H16 H 0.640693380 0.069671700 -0.019646080 H17 H 0.487263220 0.522115220 0.403712870 O1 O 0.508238670 -0.038387650 0.178719170 O2 O 0.397005600 0.289604260 0.485628070 O3 O -0.174231320 0.113068940 0.485496590 #END data_TH1_01413 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,-y,1/2-z 3 -x,1/2+y,1/2-z 4 1/2-x,1/2-y,+z 5 -x,-y,-z 6 1/2-x,+y,1/2+z 7 +x,1/2-y,1/2+z 8 1/2+x,1/2+y,-z _cell_length_a 28.781 _cell_length_b 10.4052 _cell_length_c 21.7418 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.925710470 0.323070160 0.316755350 C2 C 0.890892970 0.868526490 0.346464810 C3 C 1.069669070 0.308225780 0.371537900 C4 C 0.874997010 0.505910040 0.361768720 C5 C 0.867694640 0.639280870 0.367951800 C6 C 1.100882780 0.132478510 0.459037340 C7 C 1.006587740 0.396537770 0.311683960 C8 C 1.119777940 0.308490650 0.388207010 C9 C 0.898242530 0.727662880 0.340266110 C10 C 1.038456070 0.221474090 0.399103920 C11 C 0.822308580 0.814118290 0.408251940 C12 C 0.936279650 0.681114700 0.306241400 C13 C 0.928082670 0.307733780 0.246947340 C14 C 0.991012000 0.222062640 0.382940370 C15 C 0.982685980 0.484424610 0.265136260 C16 C 0.943462280 0.550978240 0.300159860 C17 C 0.909827220 0.218301890 0.148036450 C18 C 0.912520670 0.463252180 0.328191850 C19 C 0.903619280 0.219909270 0.212361190 C20 C 0.975610760 0.308901920 0.339711380 C21 C 0.947370820 0.304259000 0.051707830 C22 C 1.052882440 0.395820750 0.327514790 C23 C 0.965046140 0.393668600 0.156081560 C24 C 0.959032950 0.395372380 0.218868900 C25 C 0.940539530 0.305050720 0.119500460 C26 C 0.891044090 0.127284320 0.049448990 C27 C 1.132700550 0.213254040 0.434290770 C28 C 0.850342700 0.904155520 0.382817980 C29 C 0.920013330 0.208000670 0.019150710 N1 N 1.055077530 0.135386720 0.442413740 N2 N 0.830298750 0.685374040 0.401419810 N3 N 0.885760920 0.131192910 0.111919310 H1 H 0.901827700 0.255431380 0.338396310 H2 H 1.032682420 0.073398280 0.462078970 H3 H 0.851217230 0.438503820 0.383318860 H4 H 0.808486690 0.621961710 0.421193310 H5 H 0.959156520 0.751623860 0.285503780 H6 H 0.967210220 0.154707320 0.404484460 H7 H 1.006534610 0.551961680 0.243532300 H8 H 0.879835280 0.152543400 0.233932080 H9 H 1.077794030 0.461340250 0.307140280 H10 H 0.988426070 0.459156630 0.132721930 H11 H 0.863803790 0.069208770 0.132434780 H12 H 0.923438790 0.202515470 -0.030317930 H13 H 0.843096230 1.005310680 0.389059650 H14 H 1.168695540 0.208586540 0.448404760 H15 H 0.792029590 0.838743870 0.435392150 H16 H 1.109828830 0.061115130 0.493321220 H17 H 0.870444680 0.055173610 0.026050810 O1 O 1.147537900 0.383384230 0.364704130 O2 O 0.973998570 0.379082460 0.025965090 O3 O 0.917142770 0.947121330 0.322691070 #END data_TH1_01414 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,+z 3 1/4-x,1/4+y,1/4+z 4 1/4+x,1/4-y,1/4+z 5 +x,1/2+y,1/2+z 6 -x,1/2-y,1/2+z 7 1/4-x,3/4+y,3/4+z 8 1/4+x,3/4-y,3/4+z 9 1/2+x,+y,1/2+z 10 1/2-x,-y,1/2+z 11 3/4-x,1/4+y,3/4+z 12 3/4+x,1/4-y,3/4+z 13 1/2+x,1/2+y,+z 14 1/2-x,1/2-y,+z 15 3/4-x,3/4+y,1/4+z 16 3/4+x,3/4-y,1/4+z _cell_length_a 35.1929 _cell_length_b 22.6802 _cell_length_c 12.3085 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.207788950 0.381513710 0.508385780 C2 C 0.162614550 0.304187620 0.938526970 C3 C 0.323475760 0.318686680 0.504004710 C4 C 0.159799790 0.326373810 0.631369160 C5 C 0.149772670 0.308367300 0.737199330 C6 C 0.351191130 0.251063260 0.332298860 C7 C 0.271534760 0.371814590 0.586888040 C8 C 0.363661570 0.298535580 0.507862960 C9 C 0.172899390 0.322928620 0.826551900 C10 C 0.299764710 0.304139980 0.415905380 C11 C 0.106496970 0.257922470 0.856469650 C12 C 0.206255590 0.355775980 0.808889200 C13 C 0.212387350 0.448023630 0.522937130 C14 C 0.261703600 0.323494320 0.413088020 C15 C 0.251024380 0.408992650 0.672163940 C16 C 0.216087690 0.373385850 0.705655480 C17 C 0.203312100 0.550766200 0.483573350 C18 C 0.192610830 0.358473190 0.616631150 C19 C 0.196171910 0.491055880 0.459064160 C20 C 0.248026650 0.356900690 0.497932550 C21 C 0.234380570 0.629081170 0.598571140 C22 C 0.308676120 0.352887900 0.589497320 C23 C 0.242811070 0.521287800 0.635712320 C24 C 0.235875290 0.462987370 0.611909050 C25 C 0.226647200 0.566265150 0.571941090 C26 C 0.193844010 0.653407610 0.442676790 C27 C 0.375478480 0.263497630 0.414527810 C28 C 0.127460660 0.270447440 0.945819990 C29 C 0.215994800 0.671294790 0.526410200 N1 N 0.314408810 0.270474690 0.331891960 N2 N 0.116968610 0.276026030 0.754828860 N3 N 0.187447230 0.595124140 0.420953280 H1 H 0.189665690 0.369992220 0.439730220 H2 H 0.297392430 0.260118630 0.268934470 H3 H 0.141756320 0.314905380 0.562960090 H4 H 0.100464250 0.265653520 0.690775810 H5 H 0.223448740 0.366267070 0.879358360 H6 H 0.243640940 0.312028630 0.344718710 H7 H 0.269121710 0.420492490 0.740714930 H8 H 0.178123180 0.479564560 0.390679520 H9 H 0.327657110 0.363337240 0.656131920 H10 H 0.260643230 0.534669060 0.703156170 H11 H 0.170759620 0.583933300 0.357761810 H12 H 0.220513910 0.717747780 0.541495940 H13 H 0.118418050 0.255494760 1.025152290 H14 H 0.404419130 0.247491830 0.412487360 H15 H 0.080305420 0.232924310 0.860290370 H16 H 0.359454600 0.225106980 0.262307750 H17 H 0.179953730 0.684114210 0.388218310 O1 O 0.384783290 0.310744250 0.583969710 O2 O 0.254655480 0.643492740 0.675250260 O3 O 0.182409460 0.316428750 1.017478540 #END data_TH1_01415 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 19.5536 _cell_length_b 13.8144 _cell_length_c 11.5367 _cell_angle_alpha 90.0 _cell_angle_beta 58.9217 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.749422100 0.153597500 0.639193460 C2 C 0.432582160 0.082766770 0.732080440 C3 C 0.887603140 0.130910620 0.203899090 C4 C 0.601518470 0.206089430 0.749873650 C5 C 0.525339690 0.186414230 0.770113920 C6 C 0.996555600 0.273872280 0.044836010 C7 C 0.789597320 0.070743220 0.425304080 C8 C 0.933216350 0.118332110 0.054433300 C9 C 0.512652180 0.104264200 0.711438280 C10 C 0.898834180 0.212958800 0.264542700 C11 C 0.387222610 0.230605810 0.869581830 C12 C 0.577141560 0.041831570 0.632073270 C13 C 0.768349130 0.059148350 0.685787270 C14 C 0.855264020 0.224130940 0.406384550 C15 C 0.727545980 0.001276860 0.529609680 C16 C 0.651533770 0.060921880 0.612204640 C17 C 0.809260090 -0.042364170 0.808186100 C18 C 0.663465180 0.143666400 0.671712880 C19 C 0.794404770 0.050660230 0.775745210 C20 C 0.801449230 0.153483900 0.484915740 C21 C 0.813143480 -0.223869070 0.783090300 C22 C 0.832177750 0.059958940 0.286847780 C23 C 0.771001880 -0.114379020 0.658074650 C24 C 0.756476750 -0.023644690 0.626287720 C25 C 0.797674590 -0.125398480 0.749653390 C26 C 0.850439950 -0.142657070 0.931715250 C27 C 0.988613030 0.196793850 -0.019851230 C28 C 0.371001830 0.152942150 0.816094810 C29 C 0.840507000 -0.225381040 0.879061250 N1 N 0.953418200 0.282662880 0.182650010 N2 N 0.461766210 0.247735160 0.848140560 N3 N 0.835520660 -0.053432260 0.898264800 H1 H 0.758593090 0.217452170 0.685125530 H2 H 0.961359660 0.341311280 0.226258090 H3 H 0.610679920 0.269687020 0.795603500 H4 H 0.470981320 0.306476140 0.890021060 H5 H 0.565423580 -0.020777930 0.588299700 H6 H 0.864379120 0.287723040 0.452181010 H7 H 0.718389920 -0.062476890 0.483738370 H8 H 0.803538890 0.114279410 0.821472130 H9 H 0.824916960 -0.002342620 0.237055800 H10 H 0.762670700 -0.179716260 0.614752910 H11 H 0.843771050 0.006080720 0.940025130 H12 H 0.852823520 -0.294898700 0.907526580 H13 H 0.311397560 0.141380240 0.834911550 H14 H 1.023601370 0.191936950 -0.129047270 H15 H 0.342256210 0.283495080 0.932243950 H16 H 1.037393100 0.332846170 -0.008626200 H17 H 0.870713930 -0.142343020 1.003134730 O1 O 0.924260090 0.047329910 -0.000366390 O2 O 0.803424200 -0.297149500 0.733097260 O3 O 0.420319030 0.011534650 0.681748500 #END data_TH1_01416 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,+z 3 1/4-x,1/4+y,1/4+z 4 1/4+x,1/4-y,1/4+z 5 +x,1/2+y,1/2+z 6 -x,1/2-y,1/2+z 7 1/4-x,3/4+y,3/4+z 8 1/4+x,3/4-y,3/4+z 9 1/2+x,+y,1/2+z 10 1/2-x,-y,1/2+z 11 3/4-x,1/4+y,3/4+z 12 3/4+x,1/4-y,3/4+z 13 1/2+x,1/2+y,+z 14 1/2-x,1/2-y,+z 15 3/4-x,3/4+y,1/4+z 16 3/4+x,3/4-y,1/4+z _cell_length_a 40.684 _cell_length_b 29.2145 _cell_length_c 11.5975 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.406818810 0.381252970 0.610329490 C2 C 0.529629890 0.280483340 0.605958210 C3 C 0.362968570 0.329268800 0.298008220 C4 C 0.448520210 0.329185620 0.716475780 C5 C 0.478531210 0.305109470 0.712071920 C6 C 0.299024990 0.295011210 0.295401980 C7 C 0.407993210 0.362941550 0.403994010 C8 C 0.349423000 0.311910280 0.187237670 C9 C 0.497936640 0.305738190 0.611612680 C10 C 0.344087100 0.328547210 0.399684360 C11 C 0.518354980 0.256745500 0.805027500 C12 C 0.486977240 0.330767180 0.515332410 C13 C 0.417535660 0.429538830 0.576527820 C14 C 0.357179860 0.345103040 0.504241580 C15 C 0.442228140 0.382960450 0.423606250 C16 C 0.457692610 0.354284280 0.519472760 C17 C 0.421938980 0.511278960 0.591961800 C18 C 0.438440800 0.353373070 0.620894150 C19 C 0.410074120 0.469253600 0.634878180 C20 C 0.388769670 0.362023670 0.505480260 C21 C 0.453772170 0.556818900 0.444960220 C22 C 0.395173380 0.346770240 0.302021970 C23 C 0.448336370 0.471541250 0.433324660 C24 C 0.436775890 0.430493370 0.475081320 C25 C 0.441124070 0.512705510 0.491035610 C26 C 0.426026330 0.593119880 0.609073140 C27 C 0.315856920 0.294728340 0.194644380 C28 C 0.538166190 0.255940790 0.711192210 C29 C 0.444583060 0.596876470 0.512575260 N1 N 0.312402280 0.311302120 0.395467660 N2 N 0.489376060 0.280439590 0.806676400 N3 N 0.414878120 0.551844530 0.648565190 H1 H 0.391974700 0.380535400 0.688601450 H2 H 0.298935790 0.310819240 0.468322680 H3 H 0.433726360 0.328478750 0.794422120 H4 H 0.475450720 0.280035070 0.878465130 H5 H 0.502477140 0.330563580 0.439308700 H6 H 0.342403100 0.344394950 0.582227820 H7 H 0.457048650 0.383673780 0.345449760 H8 H 0.395285800 0.468527200 0.712836290 H9 H 0.409070470 0.346853030 0.222274450 H10 H 0.463160970 0.473795990 0.355867500 H11 H 0.401146060 0.550743570 0.720764660 H12 H 0.453029420 0.630031100 0.483526400 H13 H 0.560947520 0.236867860 0.712568010 H14 H 0.304591690 0.281604760 0.116912080 H15 H 0.524287460 0.238732800 0.883965350 H16 H 0.274073740 0.282392850 0.302579830 H17 H 0.418955840 0.622485710 0.660413870 O1 O 0.365497540 0.312235880 0.097673070 O2 O 0.470528820 0.558779350 0.357082490 O3 O 0.546893870 0.280597620 0.519157140 #END data_TH1_01417 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 33.4205 _cell_length_b 11.1746 _cell_length_c 28.6412 _cell_angle_alpha 90.0 _cell_angle_beta 138.2564 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.364545490 0.663940630 0.980520000 C2 C 0.390616810 0.814258620 1.195964550 C3 C 0.544307200 0.536266770 1.110570520 C4 C 0.326188040 0.658259170 1.032470490 C5 C 0.334023810 0.696742110 1.085779990 C6 C 0.565002170 0.310898280 1.090089540 C7 C 0.474206220 0.685933340 1.076668390 C8 C 0.607453120 0.498083550 1.157364650 C9 C 0.381903130 0.773082020 1.139473600 C10 C 0.495798240 0.460843760 1.056990900 C11 C 0.301096140 0.695687910 1.137085910 C12 C 0.421977790 0.810621500 1.139289590 C13 C 0.362564170 0.782793560 0.952485750 C14 C 0.436098800 0.497981390 1.012917760 C15 C 0.453411160 0.805028060 1.079174220 C16 C 0.414401360 0.773148680 1.087303720 C17 C 0.324384080 0.930333770 0.865987960 C18 C 0.366128740 0.696493750 1.033684760 C19 C 0.319637230 0.816960980 0.883147940 C20 C 0.425900640 0.609325250 1.023057610 C21 C 0.377702210 1.127337570 0.901369390 C22 C 0.532444130 0.649538490 1.119632320 C23 C 0.415393450 0.970120510 0.989212990 C24 C 0.410834660 0.859498390 1.006058720 C25 C 0.372227320 1.007574660 0.918830620 C26 C 0.285362850 1.076810710 0.778485480 C27 C 0.613639560 0.379013790 1.142546000 C28 C 0.346149630 0.769026750 1.190182970 C29 C 0.330205960 1.155312450 0.826719620 N1 N 0.507613150 0.349421280 1.048201430 N2 N 0.294666650 0.659924650 1.086108010 N3 N 0.281974750 0.967430390 0.796769630 H1 H 0.327294940 0.604792920 0.939166460 H2 H 0.472835280 0.295600610 1.009830020 H3 H 0.289090840 0.599340650 0.991270760 H4 H 0.260441590 0.605296140 1.047640090 H5 H 0.458373510 0.869363880 1.181352600 H6 H 0.398980280 0.439095810 0.971719770 H7 H 0.490608130 0.864078560 1.120468540 H8 H 0.282540720 0.758020690 0.841969010 H9 H 0.570765720 0.705480370 1.161344760 H10 H 0.451674920 1.031647170 1.028655260 H11 H 0.247779540 0.912017060 0.759044230 H12 H 0.331646360 1.241190580 0.810593610 H13 H 0.350033160 0.795728070 1.229735170 H14 H 0.658485240 0.346000070 1.174792880 H15 H 0.267645000 0.661205100 1.131918180 H16 H 0.568709160 0.222244020 1.078297850 H17 H 0.249693910 1.096012670 0.722808890 O1 O 0.650357040 0.562531700 1.204386510 O2 O 0.419090730 1.195956470 0.946681870 O3 O 0.432091050 0.880786980 1.243245270 #END data_TH1_01418 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 +z,+x,+y 3 +y,+z,+x 4 -x,-y,-z 5 -z,-x,-y 6 -y,-z,-x _cell_length_a 17.1876 _cell_length_b 17.1876 _cell_length_c 17.1876 _cell_angle_alpha 110.2524 _cell_angle_beta 110.2524 _cell_angle_gamma 110.2524 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.881945880 0.310291560 0.593183320 C2 C 0.974158610 0.324024100 0.957551810 C3 C 1.040732810 0.618972390 0.703865670 C4 C 0.944943130 0.252288330 0.708253580 C5 C 0.966504160 0.257590520 0.797568510 C6 C 1.168899960 0.696454510 0.649292580 C7 C 0.926718910 0.478711220 0.692626060 C8 C 1.093023570 0.726077170 0.744855930 C9 C 0.951693410 0.317844380 0.863156430 C10 C 1.055200980 0.557551320 0.638898650 C11 C 1.024261640 0.207129960 0.908189390 C12 C 0.914997430 0.372900030 0.838407380 C13 C 0.775581010 0.282794130 0.548331940 C14 C 1.005215290 0.456085410 0.600463790 C15 C 0.853927600 0.422230890 0.713146120 C16 C 0.893916800 0.367819720 0.751270390 C17 C 0.605040360 0.192041780 0.424771710 C18 C 0.909119550 0.307015890 0.686054220 C19 C 0.699369200 0.207752200 0.454983690 C20 C 0.941906550 0.417846530 0.627446200 C21 C 0.489682470 0.236178440 0.457874830 C22 C 0.975565580 0.577726180 0.730062890 C23 C 0.668186370 0.328139150 0.583858690 C24 C 0.760301980 0.343583860 0.613470250 C25 C 0.588832160 0.252044480 0.488915470 C26 C 0.434513830 0.100173930 0.299958650 C27 C 1.158307730 0.759532880 0.712029940 C28 C 1.011708930 0.263563660 0.974446740 C29 C 0.413966510 0.155162960 0.357965890 N1 N 1.119380550 0.598353490 0.613254760 N2 N 1.002646980 0.203512780 0.822133580 N3 N 0.526808920 0.117219840 0.331378100 H1 H 0.893695390 0.263370440 0.542897610 H2 H 1.129620700 0.554268120 0.566756970 H3 H 0.956638610 0.205563030 0.658145760 H4 H 1.013193170 0.160452770 0.775096820 H5 H 0.904421920 0.418577810 0.890465850 H6 H 1.016895920 0.409320170 0.550373360 H7 H 0.842203470 0.469086960 0.763359650 H8 H 0.711098740 0.161032670 0.404911330 H9 H 0.966033340 0.626973220 0.780218910 H10 H 0.653301370 0.373036640 0.631471580 H11 H 0.538574030 0.074376160 0.285602590 H12 H 0.340182930 0.139846280 0.330970280 H13 H 1.029493780 0.264854330 1.041888050 H14 H 1.198525700 0.836771850 0.739267970 H15 H 1.052054070 0.161727140 0.919454840 H16 H 1.217046260 0.719947370 0.624093390 H17 H 0.379238310 0.039702860 0.225556060 O1 O 1.081418600 0.780851420 0.801617740 O2 O 0.474064660 0.287717000 0.512707720 O3 O 0.961777010 0.376148420 1.015723530 #END data_TH1_01419 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,1/2+y,1/2-z 4 1/2-x,-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,1/2-y,1/2+z 8 1/2+x,+y,1/2-z _cell_length_a 23.0463 _cell_length_b 24.2604 _cell_length_c 11.0568 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.455386930 0.055071530 0.907987980 C2 C 0.219129410 0.098950310 1.060781070 C3 C 0.509691640 0.220068260 0.816660880 C4 C 0.374318680 0.044305540 1.068475270 C5 C 0.316610230 0.055826930 1.102456140 C6 C 0.612413030 0.264537640 0.907193730 C7 C 0.442773730 0.143649080 0.804376670 C8 C 0.525726410 0.277218930 0.781366370 C9 C 0.280063790 0.086547050 1.025917050 C10 C 0.545346270 0.188831150 0.894014960 C11 C 0.239249820 0.047578640 1.247301740 C12 C 0.301907030 0.105680220 0.914728450 C13 C 0.447001290 0.027922750 0.784557880 C14 C 0.529718870 0.134672300 0.926873600 C15 C 0.388725580 0.111945510 0.764893170 C16 C 0.358219430 0.094476860 0.881416370 C17 C 0.458830070 -0.040678570 0.629946430 C18 C 0.394463700 0.063577850 0.959114870 C19 C 0.470937540 -0.021260240 0.747461840 C20 C 0.478969470 0.112723700 0.882121920 C21 C 0.409760150 -0.030393790 0.427456040 C22 C 0.458096950 0.196501600 0.772399040 C23 C 0.399014670 0.039783740 0.592097950 C24 C 0.410786380 0.058801330 0.706760010 C25 C 0.422836230 -0.010330770 0.551577890 C26 C 0.471280970 -0.109879140 0.476387470 C27 C 0.580103310 0.296764830 0.833233180 C28 C 0.201870750 0.076860420 1.177965060 C29 C 0.437052430 -0.082729890 0.396594300 N1 N 0.596093560 0.212134530 0.937433260 N2 N 0.294997410 0.037063630 1.211834130 N3 N 0.482216320 -0.089979480 0.589816650 H1 H 0.483331770 0.031232360 0.967975480 H2 H 0.621540640 0.189708740 0.992768830 H3 H 0.402168970 0.020562870 1.128202050 H4 H 0.321224770 0.015093060 1.266461500 H5 H 0.272681310 0.129216820 0.857861670 H6 H 0.557540500 0.110911310 0.986623500 H7 H 0.360824190 0.135752430 0.705001180 H8 H 0.498774080 -0.044993970 0.807233590 H9 H 0.431599770 0.221618450 0.713033620 H10 H 0.371485590 0.062170240 0.529596380 H11 H 0.507959740 -0.111626440 0.646042800 H12 H 0.429231290 -0.099546720 0.307482100 H13 H 0.158023940 0.084491760 1.208549710 H14 H 0.594184790 0.338067260 0.811004840 H15 H 0.227211400 0.030838360 1.334584820 H16 H 0.652920940 0.278342530 0.946574080 H17 H 0.491921640 -0.148799050 0.455088340 O1 O 0.495213050 0.305123220 0.714054110 O2 O 0.378496700 -0.004526750 0.357764010 O3 O 0.186591500 0.125680970 0.995320730 #END data_TH1_01420 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 31.6833 _cell_length_b 15.9361 _cell_length_c 12.5682 _cell_angle_alpha 90.0 _cell_angle_beta 93.5333 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.357215690 0.774788900 0.856496810 C2 C 0.192080990 0.712756640 0.646176550 C3 C 0.415809060 0.909641300 0.607071300 C4 C 0.275642860 0.782133870 0.859678350 C5 C 0.236077210 0.766101150 0.805967580 C6 C 0.456225270 1.062900000 0.646319010 C7 C 0.376992120 0.791755060 0.672114320 C8 C 0.435335920 0.952651920 0.517311830 C9 C 0.233624320 0.729959120 0.703590400 C10 C 0.417553980 0.945087860 0.709821580 C11 C 0.160150890 0.770945500 0.803148520 C12 C 0.271266100 0.709973680 0.655361020 C13 C 0.378230630 0.688579650 0.854353750 C14 C 0.398933700 0.903744490 0.794352550 C15 C 0.353545520 0.707947330 0.667317080 C16 C 0.309910050 0.725580200 0.707661250 C17 C 0.415552320 0.567656830 0.924802450 C18 C 0.311929300 0.761894370 0.810449090 C19 C 0.397573130 0.647311520 0.940413480 C20 C 0.378972390 0.828033990 0.774920360 C21 C 0.432643640 0.446783840 0.805451740 C22 C 0.395185050 0.832194680 0.589708060 C23 C 0.393811730 0.574473330 0.736505160 C24 C 0.376248810 0.652223220 0.751590660 C25 C 0.413795470 0.530749000 0.822884780 C26 C 0.452967010 0.447168770 0.997037060 C27 C 0.455677040 1.032267430 0.545719710 C28 C 0.155579840 0.736350030 0.704677760 C29 C 0.452369670 0.408186750 0.901193670 N1 N 0.437870680 1.021312000 0.726664870 N2 N 0.198980250 0.785719930 0.853218490 N3 N 0.435242770 0.524482940 1.009656720 H1 H 0.358754100 0.802812190 0.935798120 H2 H 0.439081920 1.046559500 0.800249290 H3 H 0.277189470 0.810048750 0.938667800 H4 H 0.200810000 0.811580560 0.926473420 H5 H 0.268304330 0.682227570 0.576506190 H6 H 0.400458150 0.931634180 0.873355740 H7 H 0.352009240 0.679972670 0.588132120 H8 H 0.399102520 0.675244930 1.019391820 H9 H 0.394390450 0.806572690 0.509712640 H10 H 0.392990640 0.544361820 0.659066770 H11 H 0.436463580 0.551010630 1.082512070 H12 H 0.466673760 0.347009110 0.893785670 H13 H 0.124420050 0.725444850 0.667165660 H14 H 0.470481680 1.066669250 0.483870950 H15 H 0.133411990 0.788865430 0.847832010 H16 H 0.471179720 1.121921240 0.668924220 H17 H 0.467469530 0.419482040 1.069030810 O1 O 0.434142070 0.922780960 0.427153460 O2 O 0.431449970 0.413558820 0.717204620 O3 O 0.189279510 0.681307740 0.556865640 #END data_TH1_01421 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,+y,1/2-z 4 1/2-x,1/2-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,-y,1/2+z 8 1/2+x,1/2+y,1/2-z _cell_length_a 31.6345 _cell_length_b 12.9985 _cell_length_c 13.0572 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.368737340 0.745793160 0.434638670 C2 C 0.206248270 0.621136220 0.270628960 C3 C 0.421128800 0.896272910 0.168937370 C4 C 0.287195600 0.740653740 0.451629860 C5 C 0.248303080 0.709046110 0.409295060 C6 C 0.455339150 1.093538280 0.180829830 C7 C 0.387334040 0.752281120 0.252408930 C8 C 0.438650910 0.943439690 0.074264940 C9 C 0.247072390 0.654869150 0.316011120 C10 C 0.421682960 0.949514970 0.262790590 C11 C 0.172472220 0.701286860 0.419812180 C12 C 0.285257250 0.632585490 0.265369630 C13 C 0.393118330 0.644446350 0.439092010 C14 C 0.404985150 0.904035680 0.352090670 C15 C 0.367324520 0.645765300 0.262112050 C16 C 0.323245490 0.663377470 0.306571920 C17 C 0.435299440 0.510697130 0.514268860 C18 C 0.324038280 0.717726640 0.400307380 C19 C 0.414235810 0.605895320 0.522948680 C20 C 0.388089440 0.806582300 0.346173140 C21 C 0.456891520 0.355293900 0.411323640 C22 C 0.403647270 0.796789160 0.165329840 C23 C 0.412938510 0.497150060 0.337049580 C24 C 0.392364580 0.590054770 0.345378520 C25 C 0.434793830 0.455755450 0.421390270 C26 C 0.477559880 0.377663840 0.591087310 C27 C 0.455789110 1.046567440 0.088242840 C28 C 0.169078660 0.648991020 0.330469560 C29 C 0.478306270 0.320984760 0.504064460 N1 N 0.438906170 1.047408090 0.266102370 N2 N 0.210673360 0.730886290 0.458944290 N3 N 0.456837080 0.469774410 0.597135940 H1 H 0.369329320 0.787728560 0.506958740 H2 H 0.439270330 1.085363300 0.333338630 H3 H 0.287799370 0.782428920 0.523662720 H4 H 0.211628300 0.769664690 0.525679110 H5 H 0.283237380 0.590779030 0.193702650 H6 H 0.405567900 0.945777610 0.424143740 H7 H 0.366732980 0.603900550 0.189897210 H8 H 0.414821660 0.647688940 0.594971810 H9 H 0.403698420 0.757838890 0.091922170 H10 H 0.413148950 0.452979570 0.266633570 H11 H 0.457157810 0.509218540 0.663518810 H12 H 0.494987920 0.248394620 0.501696570 H13 H 0.138391020 0.626649770 0.301508440 H14 H 0.469016240 1.085101080 0.022192820 H15 H 0.145222350 0.722640930 0.465323480 H16 H 0.467923240 1.170115580 0.192695180 H17 H 0.493280000 0.353432130 0.660724340 O1 O 0.438451200 0.898279730 -0.008295500 O2 O 0.456830760 0.306237630 0.330995500 O3 O 0.204512360 0.573854920 0.189361350 #END data_TH1_01422 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 -x,-y,-z 4 +x,-y,1/2+z _cell_length_a 11.0549 _cell_length_b 8.9935 _cell_length_c 30.4725 _cell_angle_alpha 90.0 _cell_angle_beta 101.9265 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.274353050 0.430153050 0.128039650 C2 C 0.422243600 -0.153517590 0.077557370 C3 C 0.227784650 0.336370660 0.262393370 C4 C 0.428217010 0.266251760 0.095976270 C5 C 0.461154470 0.122552560 0.084104880 C6 C 0.338941510 0.512313110 0.334873700 C7 C 0.190711240 0.284397640 0.182969590 C8 C 0.207723210 0.297546810 0.307786310 C9 C 0.388436130 -0.001449950 0.089957320 C10 C 0.301129650 0.459059190 0.255872400 C11 C 0.600069820 -0.036700630 0.054670030 C12 C 0.282137920 0.019844590 0.107862450 C13 C 0.141527590 0.442992200 0.101468100 C14 C 0.319510300 0.494863040 0.212677080 C15 C 0.138388520 0.202787850 0.139195100 C16 C 0.249851700 0.160012420 0.119469480 C17 C -0.031906810 0.554015190 0.051767360 C18 C 0.323677910 0.283598940 0.113417640 C19 C 0.093240590 0.559375760 0.074004580 C20 C 0.264574450 0.407910430 0.176882700 C21 C -0.238625390 0.424798640 0.034221240 C22 C 0.172869350 0.249623390 0.225152760 C23 C -0.054525860 0.314450340 0.085780550 C24 C 0.067597620 0.319495310 0.107512840 C25 C -0.106533680 0.431685870 0.057496270 C26 C -0.204376910 0.667240800 0.001904220 C27 C 0.269551970 0.395958290 0.343443800 C28 C 0.534231750 -0.160516120 0.059435100 C29 C -0.281125210 0.552976700 0.005957100 N1 N 0.355056110 0.544218400 0.292585560 N2 N 0.565726810 0.101247750 0.066486760 N3 N -0.083345630 0.669230840 0.023915400 H1 H 0.331352200 0.525462410 0.123365220 H2 H 0.407498850 0.631956090 0.287842120 H3 H 0.484968720 0.361216540 0.091326990 H4 H 0.617626910 0.190131470 0.062330430 H5 H 0.228129930 -0.077866970 0.111955690 H6 H 0.376278600 0.589787710 0.208005000 H7 H 0.081481480 0.107620550 0.143865760 H8 H 0.150039140 0.654299300 0.069358120 H9 H 0.116938480 0.155933830 0.231290070 H10 H -0.114413480 0.221884560 0.089488930 H11 H -0.029778160 0.756652350 0.019865410 H12 H -0.376450580 0.554674190 -0.011894620 H13 H 0.563809840 -0.268115280 0.049776680 H14 H 0.258575080 0.373596540 0.377276270 H15 H 0.683473330 -0.039706780 0.041267850 H16 H 0.385562100 0.586622230 0.360923600 H17 H -0.234279260 0.763381390 -0.018932110 O1 O 0.144122860 0.191004010 0.314163460 O2 O -0.305216850 0.319137940 0.038792010 O3 O 0.360067650 -0.263043250 0.082416990 #END data_TH1_01423 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 +z,+x,+y 3 +y,+z,+x 4 -x,-y,-z 5 -z,-x,-y 6 -y,-z,-x _cell_length_a 18.7095 _cell_length_b 18.7095 _cell_length_c 18.7095 _cell_angle_alpha 108.0027 _cell_angle_beta 108.0027 _cell_angle_gamma 108.0027 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.651991390 0.136011180 0.643340620 C2 C 0.594593060 0.275692610 0.931391220 C3 C 0.876880660 0.115790270 0.764630330 C4 C 0.551030800 0.129991690 0.712266060 C5 C 0.539528360 0.165777630 0.783555910 C6 C 0.889708450 -0.033419930 0.703424230 C7 C 0.795371370 0.193312950 0.752975360 C8 C 0.956298790 0.113332800 0.809600810 C9 C 0.605979430 0.237398270 0.855840260 C10 C 0.809377960 0.044640570 0.692701830 C11 C 0.449472020 0.164173860 0.851671230 C12 C 0.684276740 0.272943430 0.856074190 C13 C 0.684498550 0.211253880 0.625951750 C14 C 0.734363510 0.047686780 0.650546620 C15 C 0.775828300 0.268388290 0.776160960 C16 C 0.695619010 0.238099450 0.786554250 C17 C 0.691488240 0.287791460 0.544229920 C18 C 0.628364670 0.166176660 0.714366490 C19 C 0.654266960 0.212887840 0.549673320 C20 C 0.728060470 0.121414350 0.680808800 C21 C 0.798278900 0.439225330 0.610611440 C22 C 0.868540370 0.190224960 0.794036380 C23 C 0.788032730 0.356255240 0.692659830 C24 C 0.751784640 0.283202880 0.698089620 C25 C 0.758529290 0.359882520 0.615587050 C26 C 0.697392370 0.363248500 0.461202110 C27 C 0.956925370 0.032683790 0.772862440 C28 C 0.510708660 0.232959820 0.923125350 C29 C 0.761995470 0.434731200 0.527359970 N1 N 0.817769520 -0.028522990 0.663913070 N2 N 0.462552970 0.130924250 0.783517620 N3 N 0.662592460 0.291545880 0.468464800 H1 H 0.600080450 0.080516940 0.587664420 H2 H 0.769390480 -0.079356640 0.612434160 H3 H 0.499341050 0.074713850 0.656796400 H4 H 0.415094620 0.079675730 0.731730310 H5 H 0.734160230 0.328049750 0.912685270 H6 H 0.682639720 -0.007574140 0.595086670 H7 H 0.827662430 0.323794580 0.831755650 H8 H 0.602562470 0.157598640 0.494226410 H9 H 0.921642310 0.243893280 0.849557190 H10 H 0.839729250 0.412815930 0.746417010 H11 H 0.614616590 0.239887390 0.417486980 H12 H 0.788181960 0.490450610 0.519597820 H13 H 0.498401950 0.257768820 0.975989210 H14 H 1.012958030 0.026828450 0.802704170 H15 H 0.386783470 0.131599410 0.844363170 H16 H 0.889010750 -0.093811900 0.675235380 H17 H 0.669620810 0.358715690 0.398897260 O1 O 1.015853570 0.174687700 0.872428710 O2 O 0.856807210 0.502740330 0.672103730 O3 O 0.651759670 0.338115670 0.995026920 #END data_TH1_01424 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 +z,+x,+y 3 +y,+z,+x 4 -x,-y,-z 5 -z,-x,-y 6 -y,-z,-x _cell_length_a 21.8499 _cell_length_b 21.8499 _cell_length_c 21.8499 _cell_angle_alpha 117.0455 _cell_angle_beta 117.0455 _cell_angle_gamma 117.0455 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.930212980 0.403631420 0.350625330 C2 C 1.242739350 0.532889420 0.369409720 C3 C 0.603525430 0.003173070 0.006730230 C4 C 1.142155860 0.526164110 0.473337590 C5 C 1.215250480 0.555309190 0.474322540 C6 C 0.494461370 -0.145815300 -0.007029810 C7 C 0.764807780 0.208119230 0.128594040 C8 C 0.491008670 -0.134249950 -0.114895010 C9 C 1.166537270 0.502840110 0.369454530 C10 C 0.654424870 0.057580110 0.113005800 C11 C 1.409404480 0.666146750 0.582418560 C12 C 1.043599260 0.420674990 0.263290830 C13 C 0.890208610 0.436485910 0.315378000 C14 C 0.761138700 0.188004920 0.227861310 C15 C 0.837972710 0.305390560 0.155581370 C16 C 0.972121050 0.392118570 0.262160120 C17 C 0.858014850 0.530993580 0.331599540 C18 C 1.022173850 0.445459950 0.368097440 C19 C 0.899462330 0.509650350 0.376377740 C20 C 0.814978960 0.261563020 0.234606470 C21 C 0.763904970 0.500279440 0.178101170 C22 C 0.660646030 0.080804790 0.016569610 C23 C 0.799681360 0.404077260 0.165843310 C24 C 0.840081470 0.383140120 0.209410890 C25 C 0.807914640 0.478426090 0.226176670 C26 C 0.826576460 0.626491270 0.349571850 C27 C 0.440877940 -0.204033720 -0.112667170 C28 C 1.368250390 0.618955600 0.484787790 C29 C 0.777509370 0.578753110 0.248777360 N1 N 0.598010510 -0.019056820 0.103036910 N2 N 1.336254360 0.636114260 0.578653220 N3 N 0.865988780 0.604109970 0.390774520 H1 H 0.968878120 0.444809270 0.432385060 H2 H 0.634586590 0.020072600 0.179198370 H3 H 1.180631710 0.567156700 0.554755020 H4 H 1.370917350 0.673543400 0.653581420 H5 H 1.008840590 0.381841450 0.184086750 H6 H 0.799684850 0.229062520 0.309324870 H7 H 0.799363250 0.264267480 0.073941970 H8 H 0.937972690 0.550645900 0.457809150 H9 H 0.619197050 0.036044010 -0.066941670 H10 H 0.760660940 0.364951730 0.084935950 H11 H 0.901867160 0.641629430 0.466190600 H12 H 0.747152370 0.598156570 0.218472930 H13 H 1.428385450 0.644514860 0.490636020 H14 H 0.358981090 -0.304506000 -0.198318000 H15 H 1.502332700 0.730205970 0.668875440 H16 H 0.458552920 -0.196082380 -0.003572840 H17 H 0.837418980 0.684970650 0.403235820 O1 O 0.445248270 -0.183465720 -0.208606530 O2 O 0.719907670 0.455243650 0.086306780 O3 O 1.201943070 0.488073350 0.278894650 #END data_TH1_01425 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,-z _cell_length_a 11.5138 _cell_length_b 16.8829 _cell_length_c 10.4485 _cell_angle_alpha 90.0 _cell_angle_beta 136.7293 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.577648900 0.153520070 0.103487810 C2 C 0.227776560 0.066565240 0.290201960 C3 C 0.183284190 0.287433090 -0.399765430 C4 C 0.573036350 0.147290170 0.347429920 C5 C 0.483994040 0.125324830 0.387464360 C6 C 0.243817860 0.438429460 -0.448952750 C7 C 0.286843550 0.170933670 -0.207653900 C8 C 0.041415540 0.330183660 -0.576840660 C9 C 0.322869210 0.089984460 0.249609970 C10 C 0.344948190 0.322008760 -0.259389970 C11 C 0.470617320 0.117598680 0.606336460 C12 C 0.251535260 0.076815380 0.070788430 C13 C 0.580224010 0.075831800 0.030622450 C14 C 0.478561140 0.280923120 -0.092034950 C15 C 0.280012380 0.088302380 -0.153779720 C16 C 0.338252860 0.098217960 0.031461260 C17 C 0.701211280 -0.031183130 0.006991600 C18 C 0.499972010 0.133654080 0.171169680 C19 C 0.720611120 0.040958520 0.088950020 C20 C 0.448588570 0.206330530 -0.067809610 C21 C 0.518915410 -0.143198410 -0.219780010 C22 C 0.156588080 0.211120550 -0.370908420 C23 C 0.399857160 -0.030050620 -0.188993610 C24 C 0.418550150 0.040362230 -0.109165430 C25 C 0.540926550 -0.067126910 -0.132339890 C26 C 0.825023130 -0.137757480 -0.014400510 C27 C 0.085502870 0.408593560 -0.589390700 C28 C 0.315380000 0.083407300 0.480234060 C29 C 0.674588960 -0.175407390 -0.148931320 N1 N 0.370835150 0.397117370 -0.288184800 N2 N 0.553854080 0.138227880 0.563302540 N3 N 0.839805580 -0.067803510 0.062448860 H1 H 0.702413500 0.180862390 0.211331130 H2 H 0.486611800 0.421743210 -0.187556200 H3 H 0.697311850 0.174528940 0.454807600 H4 H 0.669153840 0.163526970 0.661724310 H5 H 0.127303980 0.049508150 -0.032243420 H6 H 0.602856930 0.308134750 0.015424160 H7 H 0.155430520 0.061007230 -0.261463730 H8 H 0.844866260 0.068211830 0.196364540 H9 H 0.030708860 0.186149640 -0.481655750 H10 H 0.278215150 -0.059223180 -0.296564690 H11 H 0.954374320 -0.041979250 0.162165950 H12 H 0.667011330 -0.230691750 -0.206994980 H13 H 0.252775510 0.067772030 0.518548650 H14 H -0.012293940 0.442749390 -0.714892980 H15 H 0.537664210 0.130552070 0.748133880 H16 H 0.278937590 0.496551290 -0.455753860 H17 H 0.941989640 -0.160773840 0.039972350 O1 O -0.100448990 0.301057700 -0.700880910 O2 O 0.380220190 -0.175460100 -0.341504570 O3 O 0.087136710 0.035704080 0.171886730 #END data_TH1_01426 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,+z 3 1/4-x,1/4+y,1/4+z 4 1/4+x,1/4-y,1/4+z 5 +x,1/2+y,1/2+z 6 -x,1/2-y,1/2+z 7 1/4-x,3/4+y,3/4+z 8 1/4+x,3/4-y,3/4+z 9 1/2+x,+y,1/2+z 10 1/2-x,-y,1/2+z 11 3/4-x,1/4+y,3/4+z 12 3/4+x,1/4-y,3/4+z 13 1/2+x,1/2+y,+z 14 1/2-x,1/2-y,+z 15 3/4-x,3/4+y,1/4+z 16 3/4+x,3/4-y,1/4+z _cell_length_a 15.2092 _cell_length_b 29.078 _cell_length_c 30.8644 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.225128550 0.588082240 0.539042650 C2 C -0.065825730 0.555366580 0.421567470 C3 C 0.354207450 0.699354550 0.471966590 C4 C 0.057699400 0.578038320 0.527014320 C5 C -0.011278920 0.570014030 0.497442860 C6 C 0.399432110 0.780541340 0.514507790 C7 C 0.289466840 0.623545130 0.474292290 C8 C 0.398608000 0.736278010 0.446818570 C9 C 0.006373570 0.563853820 0.453055500 C10 C 0.335202960 0.704989890 0.516280060 C11 C -0.165850700 0.560365500 0.483771580 C12 C 0.093987090 0.565813930 0.438515470 C13 C 0.285447800 0.547097840 0.530361310 C14 C 0.293089330 0.669744390 0.539810870 C15 C 0.259508830 0.576812230 0.457163550 C16 C 0.161393020 0.573644170 0.467330100 C17 C 0.374957710 0.481581470 0.547625590 C18 C 0.142764620 0.579770070 0.511821790 C19 C 0.320098220 0.517956940 0.561107190 C20 C 0.270763760 0.629644020 0.518779430 C21 C 0.451871380 0.436843420 0.488830110 C22 C 0.330577240 0.657981700 0.451378140 C23 C 0.357709470 0.505430380 0.472781310 C24 C 0.304156910 0.540953060 0.485879950 C25 C 0.394107580 0.475080450 0.503432850 C26 C 0.464300980 0.416079310 0.565646790 C27 C 0.419571760 0.777327600 0.471868780 C28 C -0.153392100 0.554162550 0.440714580 C29 C 0.485310270 0.407922570 0.523700410 N1 N 0.358534060 0.745743880 0.536452740 N2 N -0.097566700 0.568077720 0.511654940 N3 N 0.410878630 0.451662310 0.577716630 H1 H 0.210715850 0.592808680 0.573365700 H2 H 0.344873910 0.749701980 0.568162660 H3 H 0.043371900 0.582749460 0.561205120 H4 H -0.110046320 0.572497690 0.543428790 H5 H 0.105389700 0.560939920 0.404151860 H6 H 0.278719910 0.674437060 0.573999700 H7 H 0.273898640 0.572096600 0.422891820 H8 H 0.305733750 0.522676250 0.595293220 H9 H 0.346119040 0.654711700 0.417240610 H10 H 0.373718740 0.499502500 0.439016110 H11 H 0.397089240 0.456378610 0.609320770 H12 H 0.527762490 0.379485100 0.515183580 H13 H -0.208780230 0.548128360 0.419485610 H14 H 0.451943680 0.805464310 0.455413100 H15 H -0.230399750 0.559581680 0.498581730 H16 H 0.414487910 0.810755800 0.533647120 H17 H 0.488505680 0.394970950 0.591988790 O1 O 0.415719400 0.732027810 0.408159160 O2 O 0.469372410 0.430610750 0.450452690 O3 O -0.051784530 0.549925170 0.382740570 #END data_TH1_01427 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 14.3158 _cell_length_b 18.933 _cell_length_c 24.4529 _cell_angle_alpha 90.0 _cell_angle_beta 63.1198 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.227208440 0.804168920 0.078262950 C2 C 0.114388060 0.674130810 0.314622980 C3 C 0.510732090 0.911298150 0.051404230 C4 C 0.174379470 0.692250820 0.146540300 C5 C 0.147266400 0.662569400 0.204670970 C6 C 0.695723310 0.896484170 -0.056990790 C7 C 0.327937490 0.882386820 0.111806670 C8 C 0.605508870 0.949800120 0.045290790 C9 C 0.142891830 0.704839760 0.253122790 C10 C 0.513681040 0.868225090 0.003735850 C11 C 0.098002440 0.560951020 0.270816210 C12 C 0.165995430 0.777310230 0.242790300 C13 C 0.147929550 0.864256500 0.094291500 C14 C 0.423327640 0.831966110 0.010027460 C15 C 0.219695230 0.883443720 0.167054570 C16 C 0.192476780 0.806369750 0.186084440 C17 C 0.015610370 0.935767830 0.086839220 C18 C 0.196573910 0.763331520 0.137819910 C19 C 0.084929880 0.877855190 0.066490040 C20 C 0.331960370 0.839304000 0.063584790 C21 C -0.062059530 1.040313790 0.156681220 C22 C 0.416199650 0.917738880 0.105583840 C23 C 0.076096520 0.963849930 0.162334610 C24 C 0.143804030 0.907352040 0.142531800 C25 C 0.010729920 0.979096780 0.134832980 C26 C -0.116812400 1.006680000 0.078574370 C27 C 0.698195840 0.938705540 -0.012950160 C28 C 0.092358870 0.598612740 0.319309980 C29 C -0.125361660 1.050389100 0.124457600 N1 N 0.606824600 0.861987820 -0.049527720 N2 N 0.124514040 0.591264640 0.214972170 N3 N -0.048803730 0.950905570 0.059857790 H1 H 0.230362600 0.770936420 0.041041190 H2 H 0.608756090 0.831140500 -0.083577260 H3 H 0.177533640 0.659167270 0.109451610 H4 H 0.127698470 0.561117670 0.180237140 H5 H 0.161941490 0.808411990 0.281022350 H6 H 0.426432630 0.798858050 -0.027036000 H7 H 0.216553940 0.916624550 0.204218870 H8 H 0.088096020 0.844745530 0.029412770 H9 H 0.416503880 0.951299030 0.141419210 H10 H 0.070474310 0.998210000 0.199160920 H11 H -0.045180860 0.919832800 0.025523880 H12 H -0.179914250 1.094079550 0.138213850 H13 H 0.071161050 0.573096880 0.362913980 H14 H 0.769768350 0.965283160 -0.020233230 H15 H 0.081901130 0.504820470 0.273426570 H16 H 0.763777820 0.887605880 -0.100539730 H17 H -0.163175050 1.013328750 0.054109750 O1 O 0.604532450 0.987591600 0.086334130 O2 O -0.067449160 1.078729070 0.198446900 O3 O 0.110175760 0.710099020 0.357444640 #END data_TH1_01428 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -y,+x,1/2+z 3 -x,-y,+z 4 +y,-x,1/2+z _cell_length_a 14.3808 _cell_length_b 14.3808 _cell_length_c 11.8998 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.850079030 0.307886720 0.718758630 C2 C 1.247444050 0.350182280 0.653167030 C3 C 0.813171810 0.479682940 1.012563930 C4 C 0.987931060 0.346475480 0.586695970 C5 C 1.084947120 0.356068680 0.574068520 C6 C 0.677099910 0.617570950 1.020565600 C7 C 0.890070090 0.356695920 0.910228380 C8 C 0.804358250 0.536286380 1.116596210 C9 C 1.145020630 0.340285360 0.665476840 C10 C 0.754387880 0.494927910 0.919808180 C11 C 1.216392970 0.391092760 0.456519490 C12 C 1.106931320 0.314743850 0.769941850 C13 C 0.842070950 0.209259820 0.765453740 C14 C 0.763356420 0.440826500 0.821587210 C15 C 0.959608020 0.278329230 0.889032930 C16 C 1.012261000 0.305351820 0.782422920 C17 C 0.785458900 0.052533330 0.778472020 C18 C 0.952707550 0.321398400 0.689946970 C19 C 0.784467950 0.140256590 0.725560700 C20 C 0.830587650 0.372716580 0.817679890 C21 C 0.846017830 -0.056648760 0.927147190 C22 C 0.881213060 0.409564680 1.006026040 C23 C 0.902439920 0.107486420 0.909505720 C24 C 0.901562250 0.193149030 0.857972460 C25 C 0.844370270 0.035577130 0.870673770 C26 C 0.727774250 -0.104143720 0.790001400 C27 C 0.731339060 0.606493330 1.112648030 C28 C 1.277959340 0.376942600 0.540939650 C29 C 0.782709050 -0.125006050 0.878949540 N1 N 0.687495290 0.563983730 0.926488500 N2 N 1.122631110 0.381217450 0.471373480 N3 N 0.728382040 -0.018363040 0.740449750 H1 H 0.804164860 0.320281350 0.647381480 H2 H 0.645507810 0.574771140 0.860020070 H3 H 0.942172150 0.358817760 0.515621700 H4 H 1.079516800 0.392481790 0.406084570 H5 H 1.155034180 0.303098050 0.838649340 H6 H 0.717638080 0.453147880 0.750469400 H7 H 1.005452640 0.265960760 0.960304130 H8 H 0.738737800 0.152627370 0.654466610 H9 H 0.925369410 0.399561480 1.078857440 H10 H 0.946970580 0.092222020 0.980651840 H11 H 0.686284300 -0.006076180 0.674464980 H12 H 0.780628920 -0.193529820 0.916323450 H13 H 1.351743850 0.385312970 0.526535650 H14 H 0.721401490 0.650002570 1.185803220 H15 H 1.237752890 0.410985450 0.372607150 H16 H 0.622517260 0.669342500 1.016078410 H17 H 0.680315650 -0.154007500 0.753056730 O1 O 0.854959600 0.524078940 1.198346990 O2 O 0.896863740 -0.072794670 1.007669530 O3 O 1.300973090 0.336753680 0.731857790 #END data_TH1_01429 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 11.178 _cell_length_b 20.5964 _cell_length_c 13.9292 _cell_angle_alpha 90.0 _cell_angle_beta 62.2584 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.702972150 0.285946570 0.333542500 C2 C 0.793971300 0.476738680 0.598856660 C3 C 0.668131870 0.412954360 0.101544740 C4 C 0.845607780 0.326107990 0.424421630 C5 C 0.864392630 0.373498470 0.489226840 C6 C 0.817924430 0.391827400 -0.121003660 C7 C 0.608807100 0.380378240 0.284867310 C8 C 0.651012440 0.458690620 0.026236400 C9 C 0.775185690 0.426465980 0.530421950 C10 C 0.757757530 0.360040830 0.062013060 C11 C 0.991956860 0.413807630 0.575917720 C12 C 0.666698120 0.431552610 0.506040310 C13 C 0.557147050 0.264851150 0.406124200 C14 C 0.773174290 0.316970400 0.134169860 C15 C 0.536664690 0.383383390 0.408680940 C16 C 0.648210430 0.385347100 0.442800210 C17 C 0.373420090 0.190674000 0.500513400 C18 C 0.738526380 0.332393310 0.401947960 C19 C 0.512049660 0.201900420 0.432095060 C20 C 0.699148940 0.327429110 0.244103090 C21 C 0.135904240 0.231692790 0.613966820 C22 C 0.593886360 0.422364110 0.214320450 C23 C 0.331460400 0.306717660 0.513749760 C24 C 0.466727610 0.317766720 0.446979790 C25 C 0.282313300 0.242933760 0.541747890 C26 C 0.190916380 0.115521020 0.594345840 C27 C 0.733540070 0.443605710 -0.088347410 C28 C 0.909941110 0.465886420 0.618038600 C29 C 0.098037640 0.163554970 0.636708350 N1 N 0.830689540 0.350906540 -0.049011770 N2 N 0.971082560 0.368630100 0.513335680 N3 N 0.324759420 0.127956340 0.528197150 H1 H 0.772691400 0.245103140 0.302040780 H2 H 0.894759860 0.313013140 -0.077119080 H3 H 0.915032160 0.285418280 0.393024440 H4 H 1.034792630 0.330692260 0.483768730 H5 H 0.599837670 0.472900740 0.538969310 H6 H 0.842608290 0.276280770 0.102828690 H7 H 0.467057600 0.424167990 0.440128030 H8 H 0.581520610 0.161228000 0.400697360 H9 H 0.525738790 0.463545520 0.242163110 H10 H 0.258745420 0.345885890 0.546811620 H11 H 0.390128930 0.090635960 0.498599120 H12 H -0.007146190 0.152148420 0.688785880 H13 H 0.929132140 0.500793410 0.667253200 H14 H 0.725695060 0.475092100 -0.147306620 H15 H 1.078563040 0.404932560 0.589297060 H16 H 0.880010960 0.379851840 -0.205751420 H17 H 0.164695780 0.064632200 0.610326020 O1 O 0.573410290 0.505118210 0.059110850 O2 O 0.054857990 0.276605830 0.650716190 O3 O 0.717321630 0.523288890 0.635506790 #END data_TH1_01430 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,-z _cell_length_a 10.9438 _cell_length_b 12.6235 _cell_length_c 17.3624 _cell_angle_alpha 90.0 _cell_angle_beta 144.5604 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.323581770 0.903587520 0.407246690 C2 C 0.054599720 1.240066940 0.064032030 C3 C -0.182814470 0.680897900 0.111666760 C4 C 0.409992310 1.033327230 0.340465290 C5 C 0.338750540 1.115069960 0.255043840 C6 C -0.103390510 0.469126120 0.117435020 C7 C -0.050633500 0.855991780 0.208057410 C8 C -0.365051010 0.608547050 0.006595420 C9 C 0.131489950 1.153884760 0.154697240 C10 C 0.025664420 0.643918580 0.212177040 C11 C 0.407357840 1.237743130 0.187310370 C12 C -0.004149510 1.109950930 0.140640140 C13 C 0.275865120 0.949263400 0.462332010 C14 C 0.197279610 0.713227880 0.311329890 C15 C -0.060250880 0.973919730 0.222552940 C16 C 0.065107430 1.030163110 0.223916980 C17 C 0.344773910 0.999612420 0.628697070 C18 C 0.273631950 0.991910070 0.324289530 C19 C 0.414087220 0.954893260 0.594319330 C20 C 0.157954370 0.817836930 0.308434930 C21 C 0.062663310 1.085296790 0.564849350 C22 C -0.217937370 0.788229360 0.111366960 C23 C -0.000030280 1.031118840 0.395775950 C24 C 0.067341580 0.987493180 0.362037760 C25 C 0.137535050 1.037975870 0.529796280 C26 C 0.417197000 1.049383790 0.796945210 C27 C -0.307512800 0.499568320 0.018079450 C28 C 0.210171660 1.278624980 0.088899720 C29 C 0.220138860 1.087702640 0.706800000 N1 N 0.059735570 0.538252680 0.212210390 N2 N 0.471858520 1.158442720 0.268618060 N3 N 0.479792740 1.006456460 0.760503190 H1 H 0.484479900 0.874101390 0.484665490 H2 H 0.209036810 0.511963260 0.284223350 H3 H 0.570244530 1.003931510 0.417590460 H4 H 0.620090020 1.130544610 0.340481440 H5 H -0.162736400 1.141558020 0.062426490 H6 H 0.357573040 0.683892800 0.388464110 H7 H -0.220910800 1.003355750 0.145244120 H8 H 0.574339280 0.925509090 0.671409240 H9 H -0.380251950 0.814222460 0.032656120 H10 H -0.158546760 1.061347390 0.322017240 H11 H 0.628009160 0.978955910 0.831105780 H12 H 0.175371080 1.121182560 0.738766010 H13 H 0.163876340 1.341348990 0.026210350 H14 H -0.433084180 0.442984070 -0.055437650 H15 H 0.525063260 1.265377310 0.207287600 H16 H -0.057599420 0.388534320 0.127585260 H17 H 0.536291240 1.050492990 0.902790540 O1 O -0.547970260 0.639274400 -0.081895870 O2 O -0.117435810 1.119154900 0.480075160 O3 O -0.125552320 1.274960880 -0.024087880 #END data_TH1_01431 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,1/2+z 3 1/2-x,1/2+y,1/2+z 4 1/2+x,1/2-y,+z _cell_length_a 14.3206 _cell_length_b 17.3346 _cell_length_c 10.3575 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.695416000 0.348944460 0.653424520 C2 C 0.907764760 0.418277690 0.190978080 C3 C 0.718490210 0.567134440 0.851161540 C4 C 0.706696840 0.349933680 0.403864780 C5 C 0.760470390 0.367581190 0.293718050 C6 C 0.561621090 0.642818600 0.947831650 C7 C 0.785125050 0.458077270 0.738999500 C8 C 0.731637550 0.642174220 0.918312170 C9 C 0.850407240 0.399436180 0.306428630 C10 C 0.629064910 0.534630550 0.836334000 C11 C 0.775976580 0.370333960 0.062565400 C12 C 0.886089820 0.413500790 0.430812960 C13 C 0.761719980 0.296786640 0.729119400 C14 C 0.617417740 0.463433550 0.772504150 C15 C 0.861450860 0.407793640 0.679542640 C16 C 0.833705130 0.396316250 0.538424690 C17 C 0.809815000 0.184733550 0.848127240 C18 C 0.743489360 0.364340100 0.524310650 C19 C 0.740222910 0.225708010 0.780514910 C20 C 0.694936330 0.426068540 0.724768860 C21 C 0.973896270 0.173208200 0.934089360 C22 C 0.796360010 0.527570170 0.801330760 C23 C 0.919782220 0.288648860 0.809363440 C24 C 0.851946760 0.328724150 0.743349160 C25 C 0.899940910 0.215882520 0.862987680 C26 C 0.856488190 0.072003820 0.967092120 C27 C 0.645597700 0.677209650 0.965336310 C28 C 0.862863860 0.401026410 0.068041640 C29 C 0.944464360 0.098654330 0.984843000 N1 N 0.552564150 0.573701530 0.885470630 N2 N 0.725531520 0.353821020 0.171186430 N3 N 0.790490020 0.113115250 0.901015280 H1 H 0.625813190 0.324278460 0.642475420 H2 H 0.488642980 0.550337260 0.874753470 H3 H 0.637362960 0.325366130 0.393001830 H4 H 0.661161020 0.331028990 0.162318480 H5 H 0.955539260 0.438069060 0.437329020 H6 H 0.548101450 0.438842450 0.761575090 H7 H 0.930945480 0.432428140 0.690474320 H8 H 0.670884540 0.201157520 0.769598810 H9 H 0.864246610 0.554120970 0.814327320 H10 H 0.989819540 0.311037680 0.822492130 H11 H 0.725955040 0.090937780 0.890266570 H12 H 0.995110970 0.064758630 1.037590760 H13 H 0.901008750 0.413451730 -0.019651510 H14 H 0.650473030 0.731920450 1.015078220 H15 H 0.741495660 0.357121040 -0.027850720 H16 H 0.496960340 0.667966230 0.982079790 H17 H 0.833349330 0.016768810 1.004073530 O1 O 0.809025240 0.671471100 0.932184580 O2 O 1.052885520 0.199395700 0.948121130 O3 O 0.986312830 0.446101800 0.200043360 #END data_TH1_01432 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,-z _cell_length_a 19.5505 _cell_length_b 17.8629 _cell_length_c 11.2044 _cell_angle_alpha 90.0 _cell_angle_beta 131.2999 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.312564060 0.734295450 0.655067430 C2 C 0.364177610 0.760884320 1.225912590 C3 C 0.036108130 0.652894100 0.329057580 C4 C 0.361575480 0.814313120 0.893246780 C5 C 0.373206930 0.818614890 1.031368540 C6 C -0.096097590 0.720299200 0.034286900 C7 C 0.191506230 0.648241370 0.578158870 C8 C -0.057828950 0.621863960 0.222649760 C9 C 0.352182590 0.757007710 1.080462270 C10 C 0.058357450 0.714906650 0.282880780 C11 C 0.417508260 0.889516580 1.255360040 C12 C 0.319301960 0.690870920 0.989692020 C13 C 0.368465660 0.664841110 0.688485360 C14 C 0.147661730 0.743860090 0.384729820 C15 C 0.273194880 0.619634060 0.743243090 C16 C 0.307903360 0.686572030 0.854848750 C17 C 0.479260930 0.591218290 0.710895040 C18 C 0.329280110 0.748846760 0.806867520 C19 C 0.433630660 0.659824430 0.675531720 C20 C 0.212946750 0.710539200 0.530334810 C21 C 0.506312470 0.456095100 0.796342760 C22 C 0.104308830 0.620056070 0.478594640 C23 C 0.391719600 0.535604580 0.770875460 C24 C 0.347111720 0.602518450 0.736400730 C25 C 0.458644060 0.528730800 0.758741580 C26 C 0.590550700 0.518512250 0.732516520 C27 C -0.121982910 0.660857390 0.071415260 C28 C 0.398596950 0.832375230 1.309074910 C29 C 0.573979740 0.456338700 0.779127870 N1 N -0.008904260 0.747106040 0.135651560 N2 N 0.405531970 0.883631930 1.120914900 N3 N 0.545146500 0.584284550 0.699044500 H1 H 0.329063550 0.782362320 0.618100890 H2 H 0.007167520 0.791472500 0.102852600 H3 H 0.377999280 0.862178980 0.856380550 H4 H 0.420527190 0.927645950 1.085561440 H5 H 0.303735060 0.644450400 1.030643000 H6 H 0.164127760 0.791737550 0.347958730 H7 H 0.256713500 0.571642130 0.780147320 H8 H 0.450044850 0.707711930 0.638696800 H9 H 0.084996850 0.572392660 0.510622150 H10 H 0.377415920 0.486472260 0.808002290 H11 H 0.559788880 0.629068060 0.664785370 H12 H 0.611041400 0.405125620 0.804743670 H13 H 0.408789990 0.838766690 1.415867970 H14 H -0.191505210 0.640972700 -0.011338770 H15 H 0.443133610 0.943022410 1.315546110 H16 H -0.142785390 0.749971700 -0.077465920 H17 H 0.640552990 0.519762580 0.719068360 O1 O -0.078583350 0.567848420 0.260764520 O2 O 0.489287080 0.400964320 0.838206750 O3 O 0.346203880 0.707790050 1.270649330 #END data_TH1_01433 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 22.6977 _cell_length_b 11.0775 _cell_length_c 53.0322 _cell_angle_alpha 90.0 _cell_angle_beta 25.3492 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.242960900 0.611805640 0.168522510 C2 C 0.152127420 1.097136120 0.241134970 C3 C 0.574062890 0.501229870 0.089469080 C4 C 0.074594530 0.774544400 0.250307380 C5 C 0.056656550 0.893208900 0.266284660 C6 C 0.563586760 0.284080470 0.120011510 C7 C 0.467977380 0.641275360 0.101505850 C8 C 0.691920340 0.468832570 0.060437520 C9 C 0.169785150 0.971802500 0.224798430 C10 C 0.459364400 0.424463780 0.131481680 C11 C -0.093407790 1.048795770 0.339951610 C12 C 0.301412770 0.930340120 0.167004220 C13 C 0.315421950 0.633923380 0.115353090 C14 C 0.348187360 0.456084840 0.158727920 C15 C 0.453745880 0.755284100 0.091014810 C16 C 0.319115350 0.814551650 0.151332250 C17 C 0.356548230 0.615410360 0.054963610 C18 C 0.204639770 0.736544990 0.193419610 C19 C 0.278331810 0.585818730 0.106740650 C20 C 0.353416780 0.563368050 0.143622650 C21 C 0.554094980 0.724775430 -0.042109260 C22 C 0.576396590 0.610262510 0.074956420 C23 C 0.506175870 0.740659460 0.022714290 C24 C 0.429960380 0.711872780 0.073221320 C25 C 0.470840040 0.692924310 0.012658850 C26 C 0.395865510 0.595569110 -0.004823860 C27 C 0.676859050 0.353762050 0.079299230 C28 C 0.010938940 1.128865750 0.302228490 C29 C 0.506853560 0.669484730 -0.047224200 N1 N 0.457358820 0.317225420 0.145675170 N2 N -0.072749760 0.934256210 0.323130430 N3 N 0.322028070 0.568560950 0.044945300 H1 H 0.154601430 0.551658530 0.201014270 H2 H 0.375186390 0.262432820 0.175747430 H3 H -0.013389630 0.714602830 0.282658390 H4 H -0.153548830 0.877864480 0.352743890 H5 H 0.386380090 0.993037930 0.136111060 H6 H 0.260153050 0.396202130 0.191094720 H7 H 0.541972990 0.815337560 0.058573690 H8 H 0.190318740 0.525904050 0.139111830 H9 H 0.666169540 0.667369210 0.042450680 H10 H 0.594720620 0.800043120 -0.010699090 H11 H 0.240209790 0.513114830 0.075274480 H12 H 0.563164210 0.689109500 -0.086111580 H13 H -0.008717450 1.218859390 0.316872950 H14 H 0.759193550 0.325045180 0.059795220 H15 H -0.198940260 1.070733430 0.385485180 H16 H 0.550569760 0.198336510 0.134570450 H17 H 0.359243540 0.553674990 -0.007850970 O1 O 0.792830230 0.534562780 0.023713930 O2 O 0.654126200 0.792164720 -0.079529800 O3 O 0.249471850 1.167014920 0.205607130 #END data_TH1_01434 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 16.044 _cell_length_b 16.5463 _cell_length_c 26.5961 _cell_angle_alpha 90.0 _cell_angle_beta 67.7405 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.310688830 0.603870630 0.172692410 C2 C 0.282743130 0.595468340 -0.038357360 C3 C 0.145811780 0.812601710 0.241543770 C4 C 0.276858610 0.523141320 0.099160640 C5 C 0.270775960 0.523500910 0.047644510 C6 C 0.007778150 0.807144060 0.344042260 C7 C 0.266547620 0.745181870 0.169853440 C8 C 0.091667870 0.886861010 0.262747030 C9 C 0.288932020 0.594361660 0.016028700 C10 C 0.128208660 0.740893890 0.272283970 C11 C 0.240308080 0.452487070 -0.022433540 C12 C 0.313295100 0.665058030 0.036540710 C13 C 0.406293280 0.635187410 0.159255350 C14 C 0.179988860 0.670835880 0.251778530 C15 C 0.344580020 0.735640440 0.115061380 C16 C 0.319261920 0.664820330 0.086812490 C17 C 0.556163260 0.637032180 0.158924850 C18 C 0.300859170 0.593249560 0.118147870 C19 C 0.470748070 0.600270380 0.174759780 C20 C 0.248171750 0.673565700 0.201141420 C21 C 0.665249670 0.747645130 0.110804110 C22 C 0.215942350 0.813502270 0.189933480 C23 C 0.508160870 0.742575010 0.112522540 C24 C 0.424756410 0.706781960 0.127942850 C25 C 0.575421940 0.708333720 0.127741890 C26 C 0.705935260 0.637711050 0.159118500 C27 C 0.021186460 0.877991570 0.316592150 C28 C 0.256871320 0.518516920 -0.054861860 C29 C 0.728809130 0.706256270 0.129156170 N1 N 0.059146930 0.740190820 0.323059530 N2 N 0.246795140 0.454025800 0.027357350 N3 N 0.622485220 0.603477660 0.173846970 H1 H 0.296477680 0.548634160 0.196852040 H2 H 0.046669940 0.688816530 0.344985450 H3 H 0.262706180 0.468135430 0.123239370 H4 H 0.233828710 0.403393290 0.050049810 H5 H 0.326832170 0.718605080 0.011214130 H6 H 0.165857650 0.615802480 0.275828860 H7 H 0.358762510 0.790794910 0.090939950 H8 H 0.456568840 0.545253460 0.198827690 H9 H 0.227792020 0.869641820 0.167285580 H10 H 0.525100130 0.797476670 0.088523710 H11 H 0.608557610 0.552458210 0.196160030 H12 H 0.795396650 0.731871540 0.118155180 H13 H 0.251161990 0.515373450 -0.094050840 H14 H -0.020601930 0.929902200 0.334291950 H15 H 0.221026220 0.394810040 -0.034003900 H16 H -0.044235250 0.799406970 0.384075680 H17 H 0.752239420 0.606120760 0.173117230 O1 O 0.105951880 0.949961910 0.236561620 O2 O 0.683342770 0.809839640 0.083628390 O3 O 0.298281440 0.656645460 -0.066530470 #END data_TH1_01435 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 12.4269 _cell_length_b 14.3764 _cell_length_c 31.5609 _cell_angle_alpha 90.0 _cell_angle_beta 78.9134 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.171989790 0.461254070 0.622013450 C2 C 0.147570860 0.588635720 0.449764420 C3 C -0.066436560 0.643810280 0.697334090 C4 C 0.148950210 0.422903690 0.544073670 C5 C 0.143430630 0.456560310 0.502583100 C6 C -0.234444550 0.574973480 0.761076900 C7 C 0.093177340 0.615219690 0.641848200 C8 C -0.145735910 0.710778860 0.722059230 C9 C 0.153253200 0.552331140 0.493397990 C10 C -0.075409500 0.547684630 0.705727100 C11 C 0.122506440 0.426311560 0.429661700 C12 C 0.168686590 0.614258020 0.526240930 C13 C 0.281233540 0.501367590 0.628815010 C14 C 0.000259300 0.484812750 0.682086440 C15 C 0.190368560 0.638596320 0.605868430 C16 C 0.174089220 0.581534810 0.566754940 C17 C 0.460450420 0.500357990 0.646769130 C18 C 0.164111910 0.485189990 0.575550960 C19 C 0.364331170 0.452658540 0.642028820 C20 C 0.083242280 0.518856190 0.650601060 C21 C 0.572472380 0.647341310 0.643029120 C22 C 0.019251370 0.676481000 0.664955430 C23 C 0.385152090 0.644160940 0.624690830 C24 C 0.291278000 0.597721870 0.620048920 C25 C 0.471497300 0.596298470 0.638143820 C26 C 0.639746040 0.497765820 0.664901420 C27 C -0.230455650 0.668151430 0.754625500 C28 C 0.131339660 0.517470180 0.418707910 C29 C 0.655588280 0.589894740 0.657141110 N1 N -0.159823610 0.515739420 0.737609680 N2 N 0.128222210 0.395787340 0.470200260 N3 N 0.545554660 0.453441590 0.660007500 H1 H 0.164280370 0.386913320 0.628781810 H2 H -0.166087460 0.446931150 0.743561470 H3 H 0.141271530 0.348860490 0.550829520 H4 H 0.121208050 0.327290030 0.476844880 H5 H 0.175941220 0.687556230 0.518140330 H6 H -0.007387860 0.410757930 0.688816980 H7 H 0.198057380 0.712825330 0.599111060 H8 H 0.356622810 0.378611080 0.648770750 H9 H 0.023911540 0.750865790 0.659278740 H10 H 0.396185760 0.717981800 0.618310230 H11 H 0.537473800 0.384794870 0.666161970 H12 H 0.731033220 0.622959460 0.661312600 H13 H 0.126473850 0.539440200 0.386355300 H14 H -0.290711280 0.713198160 0.773721180 H15 H 0.110443700 0.372454050 0.407031420 H16 H -0.296756530 0.542049350 0.785114880 H17 H 0.700539870 0.453972000 0.675402560 O1 O -0.139315860 0.794835920 0.715215610 O2 O 0.583657960 0.730984440 0.635679050 O3 O 0.155918730 0.671886430 0.441122410 #END data_TH1_01436 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 19.4897 _cell_length_b 28.2529 _cell_length_c 11.4089 _cell_angle_alpha 90.0 _cell_angle_beta 58.8143 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.420889840 1.316539010 0.051039880 C2 C 0.129432340 1.408738100 0.151251130 C3 C 0.347710930 1.275051650 0.463590410 C4 C 0.310034710 1.325814690 -0.008250870 C5 C 0.239173600 1.349025530 0.019135310 C6 C 0.367522400 1.182524500 0.525791580 C7 C 0.362853880 1.332833600 0.295738940 C8 C 0.321128760 1.263252690 0.608040620 C9 C 0.204148010 1.384018430 0.121465070 C10 C 0.382176810 1.240481060 0.359934960 C11 C 0.134184420 1.359586610 -0.030147670 C12 C 0.240840990 1.395580560 0.196332910 C13 C 0.477146390 1.358226560 0.023912220 C14 C 0.407180930 1.252067270 0.223293890 C15 C 0.357346280 1.381086720 0.240729830 C16 C 0.310000830 1.372962380 0.169748560 C17 C 0.598065850 1.404072770 -0.096665670 C18 C 0.344561090 1.337888850 0.066700120 C19 C 0.553858440 1.363214430 -0.086927860 C20 C 0.397381310 1.297782090 0.192621890 C21 C 0.610471650 1.482514660 -0.003947920 C22 C 0.338487630 1.321461340 0.429045730 C23 C 0.485895120 1.433167560 0.117258250 C24 C 0.442661250 1.393312030 0.126936080 C25 C 0.564430300 1.439277380 0.005218620 C26 C 0.719729500 1.449402020 -0.219094220 C27 C 0.333974000 1.214059370 0.630245010 C28 C 0.097463280 1.393525560 0.066756980 C29 C 0.690950520 1.484556600 -0.124745290 N1 N 0.391173800 1.194838770 0.394242950 N2 N 0.202917580 1.337714250 -0.054352500 N3 N 0.675368710 1.410180120 -0.206799160 H1 H 0.447524820 1.289479340 -0.028473110 H2 H 0.415850930 1.170159040 0.319910670 H3 H 0.336583510 1.298858120 -0.087439870 H4 H 0.228080280 1.312663230 -0.127519460 H5 H 0.212389190 1.422664260 0.274419490 H6 H 0.433714230 1.225125410 0.144059130 H7 H 0.330747690 1.408102790 0.320130000 H8 H 0.580373100 1.336252820 -0.166106370 H9 H 0.311751250 1.347254600 0.511186050 H10 H 0.461723070 1.460907210 0.193965570 H11 H 0.699317370 1.384945020 -0.279580820 H12 H 0.727532070 1.515148570 -0.137367550 H13 H 0.043130010 1.410171660 0.083472330 H14 H 0.315876070 1.203224900 0.733245880 H15 H 0.111335100 1.347829620 -0.093907930 H16 H 0.377538650 1.145838710 0.540304950 H17 H 0.779353250 1.450297060 -0.309471530 O1 O 0.290927460 1.292889650 0.699880970 O2 O 0.582213380 1.513602270 0.083846940 O3 O 0.097959870 1.439333310 0.240081600 #END data_TH1_01437 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 26.5577 _cell_length_b 10.8717 _cell_length_c 19.8408 _cell_angle_alpha 90.0 _cell_angle_beta 84.3005 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.407525980 1.087713100 0.321470570 C2 C 0.344823550 1.566839100 0.232134300 C3 C 0.268147560 0.967117020 0.431885430 C4 C 0.401326680 1.243896370 0.224074890 C5 C 0.385532700 1.361181760 0.204318550 C6 C 0.226495310 0.737640160 0.408266270 C7 C 0.334638450 1.116367180 0.406047630 C8 C 0.220001660 0.931554270 0.471829940 C9 C 0.361639890 1.442919620 0.252368980 C10 C 0.292401880 0.887226690 0.383137120 C11 C 0.378402830 1.510849490 0.116518960 C12 C 0.353683700 1.406007310 0.320576390 C13 C 0.440709420 1.119949400 0.377580380 C14 C 0.338049120 0.921896140 0.345558070 C15 C 0.363444760 1.237068960 0.411270920 C16 C 0.369071440 1.291570640 0.339950370 C17 C 0.514602010 1.116402020 0.438176650 C18 C 0.393024880 1.210372680 0.291188710 C19 C 0.489015330 1.077603220 0.382952420 C20 C 0.358609790 1.035269360 0.357247300 C21 C 0.517815320 1.238734150 0.545587200 C22 C 0.290089340 1.082371930 0.442679750 C23 C 0.441814550 1.238872160 0.480254320 C24 C 0.416783210 1.201097070 0.426391140 C25 C 0.491207830 1.197187890 0.487133170 C26 C 0.588988630 1.111494690 0.498063180 C27 C 0.201264920 0.810056200 0.455850330 C28 C 0.355234060 1.593768940 0.160138440 C29 C 0.568673480 1.188990090 0.546859250 N1 N 0.270717410 0.773864870 0.372624840 N2 N 0.393300460 1.397751780 0.137229850 N3 N 0.563210710 1.075523060 0.445082660 H1 H 0.426002520 1.025101810 0.283825960 H2 H 0.288137240 0.716845870 0.337719600 H3 H 0.419730670 1.181501160 0.186594020 H4 H 0.410401040 1.339115580 0.102933600 H5 H 0.335185520 1.471041120 0.356323340 H6 H 0.356466490 0.859560770 0.308055850 H7 H 0.344992440 1.299582230 0.448857430 H8 H 0.507407250 1.015231800 0.345449190 H9 H 0.270486830 1.141753770 0.480564140 H10 H 0.424854910 1.300985490 0.518790370 H11 H 0.579877070 1.017721080 0.409993880 H12 H 0.590031130 1.215734930 0.588150990 H13 H 0.343894630 1.682518110 0.142189490 H14 H 0.166353040 0.778778000 0.483196640 H15 H 0.386456700 1.529212690 0.062873230 H16 H 0.213164400 0.647126790 0.395706430 H17 H 0.626704850 1.073614090 0.498156570 O1 O 0.198270100 0.999926750 0.514545010 O2 O 0.498059630 1.309106710 0.588811700 O3 O 0.323912520 1.639405540 0.273264120 #END data_TH1_01438 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 14.0749 _cell_length_b 17.6902 _cell_length_c 20.6882 _cell_angle_alpha 90.0 _cell_angle_beta 92.6294 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.172561130 0.612292760 0.650316690 C2 C 0.169387250 0.664766740 0.926922750 C3 C -0.006827240 0.414776370 0.635190960 C4 C 0.147423740 0.704114820 0.745529450 C5 C 0.147385630 0.714645410 0.813085790 C6 C -0.160800880 0.407252010 0.545749780 C7 C 0.126333060 0.484590640 0.682673910 C8 C -0.065618190 0.344906070 0.632638560 C9 C 0.169195250 0.654337160 0.855594320 C10 C -0.027956240 0.476014680 0.593539060 C11 C 0.125195940 0.796559180 0.903933270 C12 C 0.191095160 0.583185310 0.829750240 C13 C 0.272023430 0.580260810 0.641886080 C14 C 0.028286980 0.541992180 0.596374780 C15 C 0.213109870 0.499901700 0.727845390 C16 C 0.191163230 0.572802290 0.763828580 C17 C 0.425865740 0.569601140 0.597101370 C18 C 0.169140580 0.633840430 0.721675100 C19 C 0.336620980 0.605576660 0.598796030 C20 C 0.104344120 0.545678890 0.640567770 C21 C 0.542634540 0.470351210 0.637423610 C22 C 0.071362570 0.420239170 0.679835600 C23 C 0.381244850 0.484150940 0.682275340 C24 C 0.294105090 0.519192340 0.683994690 C25 C 0.448750920 0.508729900 0.638771980 C26 C 0.579554770 0.559920880 0.551551420 C27 C -0.144366000 0.346392810 0.584384740 C28 C 0.145511960 0.740988560 0.947434940 C29 C 0.606028000 0.501137350 0.590270900 N1 N -0.104950210 0.470474690 0.549656220 N2 N 0.125840020 0.784596860 0.838660190 N3 N 0.492437630 0.593660820 0.554336130 H1 H 0.155558930 0.659405870 0.617817110 H2 H -0.119937980 0.514359990 0.519898750 H3 H 0.130489490 0.751027200 0.713140290 H4 H 0.110250910 0.827668090 0.808154470 H5 H 0.207561260 0.537915940 0.863758020 H6 H 0.011378190 0.588934570 0.564012410 H7 H 0.230078790 0.452858530 0.760296040 H8 H 0.319660640 0.652503090 0.566427590 H9 H 0.085750800 0.372123330 0.711221620 H10 H 0.401030670 0.437151170 0.713706980 H11 H 0.475911190 0.637225710 0.524563220 H12 H 0.675466290 0.475637840 0.586906140 H13 H 0.144402880 0.752230590 0.998782280 H14 H -0.189853460 0.297200900 0.580125370 H15 H 0.107317000 0.853519720 0.918254330 H16 H -0.218939800 0.409392830 0.509631380 H17 H 0.625675070 0.583553170 0.516241740 O1 O -0.048367520 0.290914350 0.668553670 O2 O 0.563922110 0.417171940 0.673348580 O3 O 0.188182030 0.612887130 0.964782650 #END data_TH1_01439 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 8.9399 _cell_length_b 34.1758 _cell_length_c 10.8227 _cell_angle_alpha 90.0 _cell_angle_beta 63.1364 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.855078580 0.867063050 0.511218060 C2 C 0.238096960 0.790876020 0.591296270 C3 C 0.657685420 0.978294330 0.704665300 C4 C 0.657834070 0.806963520 0.595957620 C5 C 0.506671710 0.789406240 0.613755280 C6 C 0.739595500 1.009640570 0.904087740 C7 C 0.685040000 0.926125470 0.545245980 C8 C 0.585068970 1.016785730 0.767000710 C9 C 0.397834980 0.809097750 0.573049900 C10 C 0.765508940 0.957945980 0.744863880 C11 C 0.317252230 0.734683740 0.690282110 C12 C 0.441895850 0.846640950 0.514204770 C13 C 0.938014070 0.876857000 0.356840750 C14 C 0.833669610 0.921467630 0.685048530 C15 C 0.656077760 0.904079470 0.435133660 C16 C 0.589375310 0.863822940 0.496760490 C17 C 1.157545900 0.879087120 0.123195630 C18 C 0.697561490 0.843728860 0.538072140 C19 C 1.100023820 0.867889310 0.262677340 C20 C 0.793166540 0.905995990 0.586534840 C21 C 1.110493260 0.911084200 -0.066208570 C22 C 0.618637330 0.961726440 0.603734340 C23 C 0.886318080 0.907874030 0.179246070 C24 C 0.829963920 0.896969740 0.315425440 C25 C 1.051230380 0.899127040 0.080593920 C26 C 1.379176270 0.880996650 -0.110092800 C27 C 0.635220120 1.030704280 0.870093560 C28 C 0.207134170 0.752012390 0.653389460 C29 C 1.283461920 0.900312280 -0.157835040 N1 N 0.803703250 0.974323550 0.844218780 N2 N 0.462958190 0.752466830 0.671665110 N3 N 1.319779140 0.870522540 0.025882820 H1 H 0.938494860 0.851546570 0.543118340 H2 H 0.880882570 0.959713170 0.872825110 H3 H 0.740956160 0.791518650 0.627722410 H4 H 0.541016380 0.738431500 0.700723450 H5 H 0.355426380 0.861027470 0.483964330 H6 H 0.916763710 0.906001480 0.716791780 H7 H 0.572780570 0.919573630 0.403292110 H8 H 1.183084030 0.852435730 0.294488360 H9 H 0.535272840 0.978122900 0.575037570 H10 H 0.807610180 0.923330540 0.143157020 H11 H 1.395635620 0.856181650 0.056595260 H12 H 1.334093060 0.908199280 -0.266034440 H13 H 0.092885640 0.737182360 0.669462100 H14 H 0.586557990 1.058556510 0.919329200 H15 H 0.296411530 0.705829740 0.736520970 H16 H 0.778241590 1.019503760 0.980415230 H17 H 1.507905640 0.872749100 -0.176589590 O1 O 0.490786060 1.034975590 0.733362910 O2 O 1.019738790 0.928586280 -0.105387170 O3 O 0.141513220 0.807574410 0.556509630 #END data_TH1_01440 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 -x,-y,-z 4 +x,-y,1/2+z _cell_length_a 12.2041 _cell_length_b 10.9761 _cell_length_c 23.5313 _cell_angle_alpha 90.0 _cell_angle_beta 93.0654 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.876280320 0.663715560 0.832088600 C2 C 0.460811870 0.498245470 0.912693740 C3 C 1.035818510 0.779060860 0.991063840 C4 C 0.728264190 0.495237300 0.835843450 C5 C 0.626952140 0.458273110 0.856276450 C6 C 1.246797240 0.700760300 1.024489190 C7 C 0.882278800 0.777490160 0.921900990 C8 C 1.085785170 0.822493410 1.046424860 C9 C 0.567737910 0.536225910 0.890898860 C10 C 1.093215500 0.700162810 0.956054050 C11 C 0.486140580 0.306086670 0.861738330 C12 C 0.611047710 0.651856550 0.904912920 C13 C 0.845510840 0.783966790 0.802697270 C14 C 1.045039740 0.659564040 0.903636860 C15 C 0.768451150 0.809507300 0.896018700 C16 C 0.709917630 0.688085260 0.885010880 C17 C 0.835291610 0.932099910 0.727500850 C18 C 0.768550020 0.608923800 0.850273560 C19 C 0.869800610 0.817145130 0.748354300 C20 C 0.940813060 0.698275040 0.887144450 C21 C 0.740074320 1.133337120 0.740095770 C22 C 0.929431030 0.817026020 0.973045960 C23 C 0.753300790 0.975386070 0.816982370 C24 C 0.786921180 0.863227840 0.837407460 C25 C 0.776888180 1.011887560 0.761625780 C26 C 0.826041470 1.079148750 0.651631430 C27 C 1.196114780 0.776606330 1.060129900 C28 C 0.425125580 0.376567780 0.895170160 C29 C 0.769644160 1.160116100 0.682216230 N1 N 1.197897860 0.662953110 0.973899770 N2 N 0.584137330 0.344523280 0.842567270 N3 N 0.858395270 0.968274270 0.673043500 H1 H 0.921484050 0.602597810 0.805291540 H2 H 1.238817980 0.606499290 0.948781500 H3 H 0.773318660 0.434386270 0.809151920 H4 H 0.626648660 0.288891950 0.817790950 H5 H 0.563478550 0.709708490 0.931647380 H6 H 1.090035050 0.598685530 0.876931080 H7 H 0.723319620 0.870528340 0.922779040 H8 H 0.914834760 0.756248980 0.721674830 H9 H 0.887420950 0.877774920 1.000963890 H10 H 0.708217600 1.038888640 0.842181820 H11 H 0.900195540 0.911039160 0.648700310 H12 H 0.745206310 1.247136300 0.664080900 H13 H 0.347914420 0.343557760 0.909657500 H14 H 1.236980800 0.804878880 1.099872740 H15 H 0.460965820 0.215481460 0.848281460 H16 H 1.328730490 0.665740790 1.033943900 H17 H 0.848736510 1.097427870 0.608579650 O1 O 1.037063640 0.891272100 1.077557210 O2 O 0.689095050 1.204211850 0.769196110 O3 O 0.407965090 0.564876560 0.942946800 #END data_TH1_01441 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 +x,-y,1/2+z 3 1/2+x,1/2+y,+z 4 1/2+x,1/2-y,1/2+z _cell_length_a 19.1981 _cell_length_b 15.5237 _cell_length_c 10.8407 _cell_angle_alpha 90.0 _cell_angle_beta 118.2193 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.403637370 0.754406280 0.852647690 C2 C 0.119821960 0.926500800 0.786232140 C3 C 0.435682510 0.883667670 0.530792910 C4 C 0.329912710 0.837110790 0.963583310 C5 C 0.259855570 0.878421440 0.943217930 C6 C 0.580398120 0.956429800 0.586649510 C7 C 0.356320550 0.805824830 0.612258640 C8 C 0.442488830 0.927229430 0.414789850 C9 C 0.194017250 0.883109030 0.808985370 C10 C 0.500582480 0.878980770 0.666105260 C11 C 0.187679670 0.955572710 1.038737680 C12 C 0.199003670 0.845947080 0.695016720 C13 C 0.373034050 0.665645950 0.789311530 C14 C 0.493460600 0.837502030 0.775316400 C15 C 0.282782870 0.762201160 0.603479530 C16 C 0.267332140 0.805605270 0.714695280 C17 C 0.368178020 0.511110090 0.778808800 C18 C 0.333019140 0.801343570 0.850043580 C19 C 0.403501930 0.587565320 0.851889040 C20 C 0.421956700 0.801566330 0.747664790 C21 C 0.265019980 0.434183250 0.565860820 C22 C 0.363381770 0.846331180 0.505793840 C23 C 0.272966330 0.595143660 0.582761550 C24 C 0.307369120 0.669830390 0.653928580 C25 C 0.302761490 0.514376630 0.643938470 C26 C 0.364405500 0.356287050 0.770506540 C27 C 0.520353500 0.963189710 0.454289190 C28 C 0.122300430 0.962324880 0.912518690 C29 C 0.301427220 0.354913560 0.640645750 N1 N 0.571657800 0.915786000 0.690390670 N2 N 0.254780060 0.915069310 1.055169290 N3 N 0.397376040 0.431534070 0.838742090 H1 H 0.454300210 0.751142320 0.957097050 H2 H 0.618018490 0.912355420 0.787289300 H3 H 0.380391220 0.833847520 1.067604410 H4 H 0.301962290 0.911643700 1.151122500 H5 H 0.147303150 0.850654030 0.593031980 H6 H 0.543908590 0.834235390 0.879372420 H7 H 0.232198620 0.765466500 0.499186520 H8 H 0.453969860 0.584336770 0.955926060 H9 H 0.314551360 0.851031770 0.400503720 H10 H 0.222558300 0.595471040 0.478815290 H11 H 0.444188590 0.429348560 0.935255040 H12 H 0.276677840 0.294313930 0.589396080 H13 H 0.070112640 0.994774180 0.902916160 H14 H 0.529127750 0.995754470 0.374507320 H15 H 0.190623370 0.981766510 1.133698700 H16 H 0.638640440 0.982732710 0.617950430 H17 H 0.392238210 0.298070600 0.827689600 O1 O 0.386586610 0.932011740 0.296113490 O2 O 0.207958960 0.435679070 0.448164010 O3 O 0.061789930 0.931285590 0.670008440 #END data_TH1_01442 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,+z 3 1/4-x,1/4+y,1/4+z 4 1/4+x,1/4-y,1/4+z 5 +x,1/2+y,1/2+z 6 -x,1/2-y,1/2+z 7 1/4-x,3/4+y,3/4+z 8 1/4+x,3/4-y,3/4+z 9 1/2+x,+y,1/2+z 10 1/2-x,-y,1/2+z 11 3/4-x,1/4+y,3/4+z 12 3/4+x,1/4-y,3/4+z 13 1/2+x,1/2+y,+z 14 1/2-x,1/2-y,+z 15 3/4-x,3/4+y,1/4+z 16 3/4+x,3/4-y,1/4+z _cell_length_a 44.625 _cell_length_b 22.8873 _cell_length_c 10.1845 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.485252070 0.779174270 0.325924450 C2 C 0.414556670 0.641936560 0.690880330 C3 C 0.527850980 0.897781580 0.597079810 C4 C 0.469207040 0.677781200 0.414279860 C5 C 0.451686030 0.645940000 0.504575120 C6 C 0.589661570 0.915341770 0.594804830 C7 C 0.484258750 0.849672620 0.507225560 C8 C 0.541016520 0.939331940 0.693369890 C9 C 0.433135330 0.675048790 0.595201240 C10 C 0.546034410 0.867807370 0.506449980 C11 C 0.435751790 0.553371160 0.591808460 C12 C 0.432293370 0.736511450 0.594571040 C13 C 0.461678670 0.817406500 0.259229330 C14 C 0.533308370 0.828512560 0.415566640 C15 C 0.451151590 0.834023580 0.492432000 C16 C 0.449379390 0.767660360 0.506518060 C17 C 0.434816880 0.861189580 0.080171160 C18 C 0.467912050 0.737889930 0.416020080 C19 C 0.457745140 0.824015760 0.125947030 C20 C 0.502772050 0.819854740 0.416731450 C21 C 0.391950480 0.930449920 0.122038910 C22 C 0.496718590 0.888010510 0.595853520 C23 C 0.420774500 0.883483270 0.304782730 C24 C 0.443142200 0.847221940 0.349638380 C25 C 0.416201910 0.891132990 0.169154800 C26 C 0.408226050 0.904553440 -0.100627170 C27 C 0.573458150 0.945536010 0.684478190 C28 C 0.417458320 0.578647310 0.681445690 C29 C 0.389561210 0.934595350 -0.020378820 N1 N 0.576664790 0.877511460 0.507895240 N2 N 0.452473610 0.585451850 0.505448790 N3 N 0.430266040 0.868807830 -0.053245040 H1 H 0.499547870 0.756181570 0.256129370 H2 H 0.589632990 0.856017830 0.442958250 H3 H 0.483450470 0.654896050 0.344744890 H4 H 0.465764290 0.564714450 0.440521750 H5 H 0.417789890 0.757610820 0.665577740 H6 H 0.547539300 0.805600260 0.346027560 H7 H 0.436879190 0.856981350 0.562128870 H8 H 0.471990040 0.801109960 0.056452190 H9 H 0.483337910 0.911759240 0.666867510 H10 H 0.406070270 0.907150060 0.370729170 H11 H 0.443612130 0.847340030 -0.116739260 H12 H 0.372339850 0.962539600 -0.060876520 H13 H 0.404511210 0.552065300 0.748459470 H14 H 0.584399750 0.975148300 0.751936520 H15 H 0.438195780 0.506436540 0.583320860 H16 H 0.613775720 0.919379990 0.586725950 H17 H 0.406791810 0.907080830 -0.206645020 O1 O 0.525542080 0.965872480 0.773192450 O2 O 0.375491860 0.956953350 0.198053120 O3 O 0.398248690 0.666511750 0.770694850 #END data_TH1_01443 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 1/2-x,1/2+y,-z 4 -x,-y,+z _cell_length_a 21.0349 _cell_length_b 10.999 _cell_length_c 10.9338 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.195632270 0.430064790 0.431403270 C2 C -0.018314060 0.176518170 0.647903000 C3 C 0.096797570 0.726761730 0.256973010 C4 C 0.143115050 0.332536350 0.621862860 C5 C 0.090205920 0.270937900 0.671151900 C6 C 0.134435660 0.967332320 0.291430980 C7 C 0.112096460 0.513196050 0.299146510 C8 C 0.060539140 0.824462070 0.193955300 C9 C 0.037744940 0.241468300 0.596949380 C10 C 0.149027860 0.754349380 0.332497550 C11 C 0.038450200 0.178738740 0.843959240 C12 C 0.038760390 0.274359820 0.472585790 C13 C 0.213599290 0.347881670 0.324205400 C14 C 0.183073130 0.660970110 0.391793720 C15 C 0.099262560 0.376661350 0.292305940 C16 C 0.090357630 0.334486950 0.424323300 C17 C 0.282024030 0.228596860 0.195716920 C18 C 0.142735340 0.363531600 0.499840940 C19 C 0.273432200 0.303764390 0.298863680 C20 C 0.164460080 0.542141440 0.374737740 C21 C 0.238788050 0.119786920 0.010651950 C22 C 0.078925520 0.604454010 0.241341320 C23 C 0.169735870 0.245445430 0.147958960 C24 C 0.161261620 0.318827090 0.248588020 C25 C 0.230306030 0.198968210 0.119672390 C26 C 0.351408880 0.109641890 0.068276460 C27 C 0.083815350 0.947028420 0.217647160 C28 C -0.013475740 0.147725580 0.777684150 C29 C 0.303727570 0.077701100 -0.008522260 N1 N 0.166502440 0.874797910 0.347709030 N2 N 0.089064610 0.238478000 0.793511810 N3 N 0.341577310 0.182735230 0.167644660 H1 H 0.236028710 0.452456120 0.489713880 H2 H 0.203890150 0.894329340 0.401788590 H3 H 0.183361890 0.354860470 0.679913300 H4 H 0.126651670 0.259661340 0.846438290 H5 H -0.002358920 0.250381080 0.417910470 H6 H 0.223314030 0.683230560 0.449884290 H7 H 0.058924860 0.354312290 0.234086280 H8 H 0.313660830 0.326091870 0.356959520 H9 H 0.038513390 0.586229660 0.182616820 H10 H 0.130903890 0.220963800 0.087613430 H11 H 0.378515800 0.204053560 0.222181950 H12 H 0.313026520 0.019727660 -0.086391980 H13 H -0.052768250 0.100482340 0.820251230 H14 H 0.059430760 1.022186570 0.174429810 H15 H 0.042903160 0.158104630 0.940448240 H16 H 0.152409450 1.057731960 0.310108070 H17 H 0.399941620 0.079269560 0.055513150 O1 O 0.014856830 0.802265870 0.127765360 O2 O 0.194299880 0.092941880 -0.056793540 O3 O -0.064520110 0.150050210 0.584715940 #END data_TH1_01444 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 12.1547 _cell_length_b 27.4824 _cell_length_c 10.7389 _cell_angle_alpha 90.0 _cell_angle_beta 53.2032 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.620207440 0.362430350 0.591202640 C2 C 1.065729750 0.236677690 0.447365660 C3 C 0.853008070 0.486894350 0.309327800 C4 C 0.739485390 0.278241460 0.502784450 C5 C 0.849357970 0.248796090 0.468847360 C6 C 0.809129730 0.528351660 0.105538220 C7 C 0.795743160 0.425492460 0.500473570 C8 C 0.936997920 0.529765330 0.215749090 C9 C 0.949409220 0.267385380 0.482821910 C10 C 0.753334650 0.467452630 0.296021870 C11 C 0.965843130 0.171629570 0.387387960 C12 C 0.938386880 0.315872230 0.531217290 C13 C 0.559137360 0.379588100 0.756072210 C14 C 0.674260880 0.426793470 0.385348780 C15 C 0.803800060 0.397664700 0.617938380 C16 C 0.831225230 0.344664730 0.564383190 C17 C 0.382975430 0.395088920 1.026953150 C18 C 0.731434940 0.325546340 0.549885890 C19 C 0.422634250 0.377627880 0.881954860 C20 C 0.695977310 0.406327870 0.486006890 C21 C 0.440619250 0.432766430 1.195403140 C22 C 0.872820550 0.465179270 0.413201360 C23 C 0.619935880 0.415760040 0.912297900 C24 C 0.658830110 0.398736940 0.770687340 C25 C 0.481220810 0.414246110 1.043085120 C26 C 0.204920600 0.410305900 1.297969110 C27 C 0.906544880 0.548812770 0.112776160 C28 C 1.065391590 0.187244600 0.398447720 C29 C 0.294149680 0.429161220 1.321372010 N1 N 0.734072390 0.488899410 0.193697540 N2 N 0.860493060 0.201070080 0.421160570 N3 N 0.246538730 0.393650320 1.155862450 H1 H 0.543249870 0.347660800 0.579988060 H2 H 0.662696090 0.474928920 0.184364760 H3 H 0.662810210 0.263544760 0.491624450 H4 H 0.788792600 0.187845410 0.411232700 H5 H 1.017061530 0.329092780 0.540808210 H6 H 0.597594030 0.412069420 0.374216420 H7 H 0.880647720 0.412412880 0.629123670 H8 H 0.346003290 0.362917040 0.870742320 H9 H 0.950335360 0.481008500 0.420754260 H10 H 0.693049390 0.430725780 0.928542590 H11 H 0.176414420 0.379928110 1.144053140 H12 H 0.258036180 0.442043890 1.435213230 H13 H 1.147422920 0.163069480 0.370905620 H14 H 0.964228990 0.580014030 0.041512740 H15 H 0.963869540 0.135039820 0.351277050 H16 H 0.785076170 0.541993540 0.029760070 H17 H 0.095771450 0.407331530 1.390116970 O1 O 1.024424700 0.547241850 0.225660220 O2 O 0.524727520 0.449618190 1.211827130 O3 O 1.154014620 0.252218630 0.458793020 #END data_TH1_01445 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,+y,1/2-z 4 1/2-x,1/2-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,-y,1/2+z 8 1/2+x,1/2+y,1/2-z _cell_length_a 13.8467 _cell_length_b 20.8027 _cell_length_c 18.3304 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.351526760 0.722439790 0.354636450 C2 C 0.159033790 0.474940420 0.362518560 C3 C 0.217657210 0.812935320 0.540674170 C4 C 0.362820950 0.598168330 0.354332670 C5 C 0.313406940 0.538930690 0.356357030 C6 C 0.327503250 0.871606370 0.649333590 C7 C 0.210475320 0.754762030 0.426766130 C8 C 0.166673810 0.843212280 0.603261020 C9 C 0.211933240 0.537119790 0.360358590 C10 C 0.319108520 0.813674350 0.535974680 C11 C 0.318207200 0.423369120 0.356346130 C12 C 0.160259830 0.595343770 0.362326860 C13 C 0.303214800 0.755735770 0.289939030 C14 C 0.366695190 0.784822330 0.476371410 C15 C 0.163935780 0.720406620 0.362040350 C16 C 0.208366440 0.653204390 0.360358850 C17 C 0.294257880 0.813385140 0.176641680 C18 C 0.310287910 0.654347350 0.356335170 C19 C 0.349810750 0.784624910 0.232234720 C20 C 0.312395280 0.755845960 0.422707100 C21 C 0.133369350 0.842810210 0.121648200 C22 C 0.164153540 0.782948750 0.484978460 C23 C 0.147186470 0.782741300 0.239614090 C24 C 0.201288870 0.754650050 0.293924590 C25 C 0.192710840 0.812638620 0.179949620 C26 C 0.286965210 0.871145450 0.063126270 C27 C 0.230247580 0.872587050 0.657153860 C28 C 0.220825410 0.418259500 0.360189320 C29 C 0.189160210 0.872112400 0.062997120 N1 N 0.371568140 0.843218670 0.590869440 N2 N 0.364065480 0.481554380 0.354445310 N3 N 0.338858230 0.842848520 0.117863060 H1 H 0.430164360 0.723291880 0.351536180 H2 H 0.444152310 0.843691590 0.587395260 H3 H 0.441149390 0.599038740 0.351246850 H4 H 0.436669240 0.482963670 0.351586270 H5 H 0.082213160 0.592315760 0.365414490 H6 H 0.445022790 0.785659200 0.473260430 H7 H 0.085417520 0.719555460 0.365141890 H8 H 0.428141000 0.785468990 0.229165640 H9 H 0.086174060 0.783201800 0.490198390 H10 H 0.068911450 0.782986840 0.240559640 H11 H 0.411526610 0.843326660 0.115607830 H12 H 0.150161540 0.894893370 0.018893560 H13 H 0.186678180 0.371516760 0.361613540 H14 H 0.197542640 0.895431600 0.704046200 H15 H 0.365282880 0.381813360 0.354558820 H16 H 0.375887020 0.893171710 0.688793690 H17 H 0.329639980 0.892656370 0.020036400 O1 O 0.078282730 0.843058460 0.608357470 O2 O 0.044757020 0.842681160 0.123552280 O3 O 0.070592770 0.472352710 0.366031090 #END data_TH1_01446 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 53.2782 _cell_length_b 17.2855 _cell_length_c 13.4744 _cell_angle_alpha 90.0 _cell_angle_beta 29.3225 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.415168540 0.788421850 0.671230160 C2 C 0.436254500 0.473510220 0.741302080 C3 C 0.529735770 0.900820740 0.456516570 C4 C 0.427547690 0.642770560 0.590369230 C5 C 0.432543120 0.567012820 0.610719800 C6 C 0.604364380 0.995921930 0.115393540 C7 C 0.455931920 0.818028650 0.690249420 C8 C 0.568032980 0.937721860 0.391113950 C9 C 0.431032020 0.553149880 0.718819230 C10 C 0.530865210 0.913332890 0.349430360 C11 C 0.443992280 0.430916570 0.541551370 C12 C 0.424458740 0.616032850 0.806577260 C13 C 0.364846640 0.814542350 0.891994140 C14 C 0.494352930 0.878053130 0.412830020 C15 C 0.412251550 0.764349330 0.871778980 C16 C 0.419578900 0.690011550 0.786863550 C17 C 0.280118170 0.868587650 1.190161810 C18 C 0.421159320 0.703135760 0.677925220 C19 C 0.323991370 0.847651330 0.984036750 C20 C 0.457493460 0.831078810 0.581360210 C21 C 0.231959070 0.877733200 1.517932330 C22 C 0.491598150 0.852513110 0.628153970 C23 C 0.320380870 0.821948020 1.202225480 C24 C 0.363233960 0.801480900 1.001055330 C25 C 0.278018330 0.855894750 1.300499740 C26 C 0.195300660 0.922938810 1.486945720 C27 C 0.605420780 0.986307080 0.211489800 C28 C 0.442872310 0.413625310 0.643429130 C29 C 0.190810590 0.912325450 1.601636710 N1 N 0.568443360 0.960899810 0.180574910 N2 N 0.439028530 0.505017020 0.524482090 N3 N 0.238372690 0.902012350 1.287271310 H1 H 0.416393730 0.798513150 0.587152820 H2 H 0.569179120 0.969772820 0.104181320 H3 H 0.428767510 0.652848050 0.506629260 H4 H 0.440101470 0.515070710 0.447191040 H5 H 0.423462520 0.603437660 0.888797580 H6 H 0.495558510 0.888087960 0.329129410 H7 H 0.411032400 0.754273630 0.955715060 H8 H 0.325225470 0.857699840 0.900242350 H9 H 0.491767220 0.844052170 0.707283730 H10 H 0.317567650 0.812950010 1.291353680 H11 H 0.239958620 0.911042130 1.208028180 H12 H 0.156231520 0.929502070 1.759236040 H13 H 0.446907040 0.354408630 0.654238960 H14 H 0.634340740 1.014803440 0.156179970 H15 H 0.448866870 0.387215460 0.467911310 H16 H 0.631814820 1.031783900 -0.018231730 H17 H 0.165145530 0.948535610 1.546469300 O1 O 0.567697430 0.927515520 0.482420230 O2 O 0.229393170 0.867161630 1.616723420 O3 O 0.435053030 0.460236840 0.834905990 #END data_TH1_01447 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 13.3616 _cell_length_b 18.9857 _cell_length_c 24.2172 _cell_angle_alpha 90.0 _cell_angle_beta 63.7913 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.192621790 0.349904420 0.824385760 C2 C -0.207319770 0.305014840 1.051900690 C3 C 0.311521920 0.135964900 0.783784420 C4 C -0.019706010 0.368818370 0.889167280 C5 C -0.115075020 0.356786010 0.945151170 C6 C 0.368773090 0.076294820 0.668553740 C7 C 0.244490520 0.236005370 0.852036370 C8 C 0.351935780 0.061924600 0.773010490 C9 C -0.107326300 0.318036110 0.992662460 C10 C 0.302144740 0.175419950 0.737084130 C11 C -0.311925680 0.372145500 1.007991730 C12 C -0.002897350 0.291367320 0.983562090 C13 C 0.272420440 0.383361000 0.846544510 C14 C 0.263739640 0.245593830 0.747808280 C15 C 0.209177740 0.278107980 0.911476060 C16 C 0.090270860 0.303056470 0.928951480 C17 C 0.402165190 0.468568730 0.850220050 C18 C 0.081341040 0.342061060 0.881612490 C19 C 0.331693650 0.444763800 0.824675440 C20 C 0.235470250 0.275046090 0.804741320 C21 C 0.485967980 0.454833590 0.924653010 C22 C 0.281994890 0.167522330 0.841485530 C23 C 0.350274990 0.367695750 0.918743230 C24 C 0.281458350 0.344380110 0.893864090 C25 C 0.411918820 0.430249840 0.897361830 C26 C 0.531962230 0.554530420 0.853113590 C27 C 0.379731210 0.035487050 0.711436590 C28 C -0.310217420 0.335354410 1.055485450 C29 C 0.545120570 0.520208910 0.898503250 N1 N 0.331260680 0.144221290 0.680347890 N2 N -0.217960390 0.382951000 0.954234410 N3 N 0.462939800 0.530105840 0.829266920 H1 H 0.185680310 0.379998420 0.787876910 H2 H 0.324487280 0.172550320 0.646998780 H3 H -0.026584030 0.398789620 0.852789120 H4 H -0.223312660 0.410659450 0.920175250 H5 H 0.000282240 0.261748580 1.021022790 H6 H 0.256811590 0.275589860 0.711456510 H7 H 0.216106490 0.248054660 0.947928040 H8 H 0.324766150 0.474724720 0.788306530 H9 H 0.290160560 0.135748070 0.876465450 H10 H 0.359623520 0.339409070 0.955071200 H11 H 0.455834310 0.557439910 0.795531680 H12 H 0.600372130 0.540878130 0.916407780 H13 H -0.385991980 0.327704990 1.097436380 H14 H 0.409637560 -0.018078040 0.700696220 H15 H -0.387551850 0.395078000 1.009810320 H16 H 0.389006600 0.057574530 0.622576070 H17 H 0.575193980 0.603154090 0.833120010 O1 O 0.360666080 0.026649170 0.813140330 O2 O 0.495633380 0.422159150 0.965772810 O3 O -0.202287550 0.271340170 1.093871440 #END data_TH1_01448 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,-y,1/2-z 3 -x,1/2+y,1/2-z 4 1/2-x,1/2-y,+z 5 -x,-y,-z 6 1/2-x,+y,1/2+z 7 +x,1/2-y,1/2+z 8 1/2+x,1/2+y,-z _cell_length_a 31.3284 _cell_length_b 16.015 _cell_length_c 12.7085 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.605349090 0.523371880 0.658199790 C2 C 0.683119650 0.199728040 0.729991440 C3 C 0.664842150 0.664225900 0.907612240 C4 C 0.646335890 0.395515760 0.584969020 C5 C 0.664892860 0.316983570 0.605537280 C6 C 0.704819910 0.816620270 0.868654090 C7 C 0.625938520 0.544728750 0.842432230 C8 C 0.684686080 0.709411510 0.997367140 C9 C 0.663662520 0.282493980 0.707359640 C10 C 0.666069320 0.697233340 0.805012880 C11 C 0.702928180 0.196280890 0.543229470 C12 C 0.643624180 0.327507590 0.788621890 C13 C 0.559841820 0.510674790 0.698308930 C14 C 0.647140750 0.653853580 0.720491210 C15 C 0.602647180 0.461006830 0.847092020 C16 C 0.625497270 0.404164770 0.768693610 C17 C 0.483235880 0.513477980 0.692778080 C18 C 0.626952210 0.438088840 0.666083810 C19 C 0.522921010 0.529006040 0.644237130 C20 C 0.627394840 0.578572630 0.739781100 C21 C 0.439639880 0.463110470 0.846929270 C22 C 0.644428620 0.587157160 0.924831440 C23 C 0.519587270 0.461673030 0.848187100 C24 C 0.558348650 0.476791220 0.800937140 C25 C 0.481302790 0.479752380 0.794939140 C26 C 0.406546320 0.516858600 0.685559630 C27 C 0.704769080 0.788380470 0.969113820 C28 C 0.702853570 0.159614300 0.639268830 C29 C 0.402453130 0.484545990 0.783532340 N1 N 0.686182500 0.773088680 0.788309700 N2 N 0.684643630 0.272549540 0.525730600 N3 N 0.445507150 0.531215020 0.640573080 H1 H 0.606483530 0.549516590 0.579017910 H2 H 0.687022100 0.796590530 0.714833750 H3 H 0.647459920 0.421581710 0.506110090 H4 H 0.685488750 0.297348860 0.452935460 H5 H 0.643218610 0.299254390 0.866126650 H6 H 0.648262990 0.679871490 0.641606840 H7 H 0.601517600 0.434904340 0.926155840 H8 H 0.524062210 0.555052880 0.565369670 H9 H 0.644030600 0.563438500 1.004714420 H10 H 0.517015740 0.435764240 0.926732930 H11 H 0.446965580 0.555344670 0.567480040 H12 H 0.371173850 0.473915560 0.816964370 H13 H 0.717592450 0.099210380 0.650601850 H14 H 0.719792910 0.824273410 1.030962230 H15 H 0.717423090 0.167435800 0.474917420 H16 H 0.719575470 0.875126000 0.846165260 H17 H 0.379295400 0.533162710 0.637293010 O1 O 0.683963790 0.681659980 1.087384040 O2 O 0.437284280 0.433755210 0.935963130 O3 O 0.682390630 0.168611710 0.818243450 #END data_TH1_01449 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,-z 5 -x,-y,-z 6 +x,-y,+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,+z _cell_length_a 20.2115 _cell_length_b 40.8778 _cell_length_c 13.4161 _cell_angle_alpha 90.0 _cell_angle_beta 52.0658 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.001989210 0.191117770 0.653735000 C2 C 0.133582710 0.086132600 0.776993370 C3 C 0.143963500 0.272164590 0.640354050 C4 C 0.067925650 0.133360290 0.605252330 C5 C 0.099432300 0.108389880 0.638164720 C6 C 0.231359100 0.314754690 0.434729150 C7 C 0.054918300 0.224788100 0.742326880 C8 C 0.191576400 0.299588040 0.642113360 C9 C 0.100516060 0.112295880 0.741386310 C10 C 0.142713820 0.267637820 0.537522510 C11 C 0.160803460 0.054955410 0.598865020 C12 C 0.069677190 0.141522720 0.811530390 C13 C -0.085488550 0.196519500 0.778232260 C14 C 0.097341590 0.241551360 0.536866980 C15 C 0.003303350 0.198945490 0.844940230 C16 C 0.038906320 0.165920650 0.779542410 C17 C -0.235292120 0.202688120 0.915784410 C18 C 0.038170990 0.161685170 0.675669600 C19 C -0.159481330 0.197423070 0.793864550 C20 C 0.054177060 0.220519020 0.638472800 C21 C -0.315055930 0.212529410 1.149089320 C22 C 0.099233650 0.250263390 0.742805660 C23 C -0.158875890 0.205908930 1.001090480 C24 C -0.084823720 0.200774540 0.882164130 C25 C -0.235502920 0.206960410 1.020078390 C26 C -0.385316470 0.208802190 1.051817000 C27 C 0.235142300 0.320479520 0.530560850 C28 C 0.163631990 0.057150980 0.696922940 C29 C -0.389891900 0.213086770 1.156014250 N1 N 0.186795220 0.289229830 0.436832390 N2 N 0.129840910 0.079604020 0.569293150 N3 N -0.310796700 0.203738350 0.934756620 H1 H 0.001442040 0.187836950 0.573578920 H2 H 0.185813240 0.285944920 0.363353800 H3 H 0.067371520 0.130102760 0.525415570 H4 H 0.129009590 0.076862390 0.495468440 H5 H 0.071386980 0.143775380 0.890427540 H6 H 0.096778780 0.238273810 0.457045820 H7 H 0.003856150 0.202222270 0.924968730 H8 H -0.160003870 0.194156400 0.714001680 H9 H 0.101446900 0.254415530 0.820514350 H10 H -0.161156960 0.209286590 1.083297450 H11 H -0.310498630 0.200675720 0.859996220 H12 H -0.449812330 0.217047040 1.247343140 H13 H 0.188505800 0.037224530 0.717922670 H14 H 0.270951550 0.340882900 0.526096820 H15 H 0.182821810 0.033622870 0.538357780 H16 H 0.263301240 0.330005240 0.351120300 H17 H -0.440220430 0.209137330 1.055110280 O1 O 0.193457370 0.303941310 0.730870670 O2 O -0.316547740 0.216318260 1.241215760 O3 O 0.135087900 0.089076440 0.866634510 #END data_TH1_01450 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,+y,1/2-z 4 1/2-x,1/2-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,-y,1/2+z 8 1/2+x,1/2+y,1/2-z _cell_length_a 24.6346 _cell_length_b 11.4676 _cell_length_c 21.5236 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.600833690 0.800025760 0.173094460 C2 C 0.494094280 1.244543390 0.133272030 C3 C 0.579054790 0.765523390 0.371111000 C4 C 0.530394960 0.923439280 0.112629740 C5 C 0.505365900 1.032919310 0.104354800 C6 C 0.536399500 0.562797100 0.423293710 C7 C 0.606577840 0.873215590 0.279958030 C8 C 0.572683680 0.759672750 0.439742640 C9 C 0.520202430 1.128671170 0.141574490 C10 C 0.563988130 0.671181990 0.333001000 C11 C 0.440730040 1.152938540 0.050293210 C12 C 0.560444590 1.113724810 0.187289300 C13 C 0.660884360 0.831189200 0.166933710 C14 C 0.570215700 0.677679570 0.267972490 C15 C 0.628983910 0.975620380 0.242500690 C16 C 0.584915050 1.006935430 0.195433170 C17 C 0.752346810 0.815542710 0.129251520 C18 C 0.569642210 0.911490850 0.157740310 C19 C 0.698189230 0.775762080 0.129541550 C20 C 0.591290800 0.777847880 0.242218060 C21 C 0.825131710 0.953171910 0.166650370 C22 C 0.600472830 0.866716240 0.343418340 C23 C 0.729084500 0.965299540 0.204286370 C24 C 0.676209120 0.926589090 0.204631550 C25 C 0.768139280 0.910449560 0.166569420 C26 C 0.843688890 0.798289500 0.090905640 C27 C 0.550076700 0.650302880 0.462552210 C28 C 0.453105380 1.248461250 0.084485840 C29 C 0.861528980 0.888996430 0.125653170 N1 N 0.542920430 0.571713750 0.360386970 N2 N 0.465741590 1.047884920 0.059414350 N3 N 0.790870950 0.761729000 0.092186300 H1 H 0.589031350 0.726416070 0.144001500 H2 H 0.532167400 0.504314170 0.333029460 H3 H 0.518649820 0.850094870 0.083662310 H4 H 0.455186810 0.979251300 0.032837790 H5 H 0.570948060 1.189129200 0.215181000 H6 H 0.558465070 0.604380550 0.238975300 H7 H 0.640765100 1.049116740 0.271552880 H8 H 0.686420640 0.702438720 0.100571450 H9 H 0.611683050 0.937805800 0.374033390 H10 H 0.742533040 1.038110670 0.232475880 H11 H 0.779481330 0.693835220 0.065521900 H12 H 0.903580020 0.915836980 0.123623540 H13 H 0.432590540 1.330365150 0.076151010 H14 H 0.544423180 0.640595970 0.512114580 H15 H 0.410407200 1.154175250 0.013855100 H16 H 0.519554850 0.480934380 0.439375490 H17 H 0.870122750 0.749578010 0.060185280 O1 O 0.585567830 0.841004480 0.473760780 O2 O 0.839704460 1.035757160 0.198870920 O3 O 0.506455290 1.329076690 0.165268750 #END data_TH1_01451 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 25.8029 _cell_length_b 10.3056 _cell_length_c 53.0037 _cell_angle_alpha 90.0 _cell_angle_beta 23.8091 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.168788130 0.491729450 0.784525370 C2 C 0.105049520 0.839218380 0.898062310 C3 C 0.135610540 0.766183630 0.738196960 C4 C 0.250629230 0.577600880 0.791088020 C5 C 0.231854460 0.663521200 0.819820910 C6 C 0.317799140 0.777294590 0.618592640 C7 C 0.060365420 0.668876550 0.810439790 C8 C 0.118064840 0.863221500 0.725536500 C9 C 0.125849510 0.748191830 0.867417370 C10 C 0.241579860 0.681446800 0.691101210 C11 C 0.301986420 0.748114850 0.828562640 C12 C 0.038584470 0.746024100 0.886020430 C13 C 0.040603770 0.419821080 0.840833920 C14 C 0.257246880 0.589792710 0.703632610 C15 C -0.027912410 0.647260930 0.872385690 C16 C 0.056758060 0.662235280 0.858027960 C17 C -0.101097430 0.236167580 0.902497500 C18 C 0.163606510 0.577701720 0.810288800 C19 C 0.024426310 0.287263880 0.847259030 C20 C 0.167214340 0.584343540 0.762726610 C21 C -0.341213270 0.266424160 1.008870280 C22 C 0.045227700 0.758266750 0.798124530 C23 C -0.188756090 0.454221720 0.942472960 C24 C -0.066315210 0.504265030 0.888590930 C25 C -0.208389670 0.319184520 0.950412280 C26 C -0.241239640 0.050866250 0.963457170 C27 C 0.218176720 0.861522890 0.661740800 C28 C 0.202152690 0.831951450 0.874561520 C29 C -0.348438430 0.125249040 1.011282490 N1 N 0.330369970 0.689469630 0.632170860 N2 N 0.317587500 0.665895560 0.801601680 N3 N -0.120715360 0.103318670 0.910439370 H1 H 0.251247550 0.426535680 0.747692700 H2 H 0.406119590 0.628741950 0.598543190 H3 H 0.332754300 0.512649780 0.754396820 H4 H 0.393373100 0.605232700 0.767533580 H5 H -0.042020110 0.812409300 0.922779730 H6 H 0.339367750 0.524835380 0.666958990 H7 H -0.110241270 0.712363740 0.909159200 H8 H 0.106582830 0.222353160 0.810560200 H9 H -0.035272900 0.824850240 0.833354110 H10 H -0.273330590 0.515511560 0.980217530 H11 H -0.043805750 0.044098330 0.876094250 H12 H -0.442473940 0.080834790 1.052626400 H13 H 0.192462580 0.895796070 0.894960140 H14 H 0.210925420 0.929876020 0.649552260 H15 H 0.375039270 0.741319320 0.810509750 H16 H 0.393067750 0.774594310 0.570978370 H17 H -0.244701460 -0.054137670 0.964406080 O1 O 0.026342570 0.937970900 0.765966960 O2 O -0.435995820 0.337197090 1.051176420 O3 O 0.013248090 0.913817940 0.939628770 #END data_TH1_01452 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 29.6794 _cell_length_b 16.5554 _cell_length_c 12.6351 _cell_angle_alpha 90.0 _cell_angle_beta 61.5995 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.300480810 1.025300570 0.747528270 C2 C 0.353358020 1.329519410 0.888082700 C3 C 0.450551830 0.947733610 0.479445420 C4 C 0.295078620 1.120069770 0.916267530 C5 C 0.308727230 1.194675440 0.946868430 C6 C 0.487117400 0.793586500 0.485177260 C7 C 0.382885870 1.046835090 0.566645380 C8 C 0.502654750 0.925067580 0.384102680 C9 C 0.338729660 1.250652360 0.856899310 C10 C 0.420116560 0.892932780 0.570880790 C11 C 0.305419560 1.285845890 1.098587560 C12 C 0.354986720 1.231166190 0.735662720 C13 C 0.275233850 1.052222370 0.672525000 C14 C 0.370760150 0.915068300 0.660829700 C15 C 0.355971810 1.127713210 0.579527750 C16 C 0.341704190 1.158378760 0.705628300 C17 C 0.210417840 1.058014060 0.610300880 C18 C 0.311555000 1.102705500 0.796857260 C19 C 0.228287560 1.027228240 0.687613060 C20 C 0.352714780 0.991225440 0.657954290 C21 C 0.221595270 1.146335670 0.436958230 C22 C 0.431048560 1.025124160 0.478924720 C23 C 0.287858730 1.137854180 0.505856360 C24 C 0.305362270 1.107867650 0.581225520 C25 C 0.240040790 1.113459070 0.519026730 C26 C 0.145019340 1.062885840 0.549474810 C27 C 0.518320140 0.843355670 0.394801790 C28 C 0.334155770 1.342301800 1.016546150 C29 C 0.171582740 1.116312780 0.459981170 N1 N 0.439413910 0.816816180 0.571160180 N2 N 0.292795140 1.214011610 1.066098190 N3 N 0.163377560 1.034110460 0.623039090 H1 H 0.277221180 0.982368210 0.817953270 H2 H 0.417570380 0.777700860 0.636668680 H3 H 0.271912180 1.077287660 0.986387690 H4 H 0.271332990 1.173866550 1.130324920 H5 H 0.378040300 1.275543270 0.668548370 H6 H 0.347578220 0.872324460 0.730996140 H7 H 0.379199720 1.170578200 0.509209030 H8 H 0.205130270 0.984459470 0.757765520 H9 H 0.455424960 1.065903600 0.407321610 H10 H 0.309740620 1.180600600 0.434727410 H11 H 0.142245480 0.994431750 0.688408410 H12 H 0.156024600 1.137955660 0.403271380 H13 H 0.343502580 1.398561570 1.045094420 H14 H 0.555864800 0.823201590 0.328122350 H15 H 0.290810770 1.294269040 1.194384870 H16 H 0.498088900 0.732694620 0.494594720 H17 H 0.107816750 1.039908520 0.567932920 O1 O 0.529783990 0.971994510 0.303641700 O2 O 0.246862100 1.194707270 0.356812160 O3 O 0.379504710 1.379116030 0.810951770 #END data_TH1_01453 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 +z,+x,+y 3 +y,+z,+x 4 -x,-y,-z 5 -z,-x,-y 6 -y,-z,-x _cell_length_a 20.6925 _cell_length_b 20.6925 _cell_length_c 20.6925 _cell_angle_alpha 115.0499 _cell_angle_beta 115.0499 _cell_angle_gamma 115.0499 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.428787760 0.081163210 0.910866170 C2 C 0.613708730 0.210554070 0.787850520 C3 C 0.206265660 0.089080830 0.794566050 C4 C 0.482356780 0.048239500 0.818143990 C5 C 0.527825240 0.082234840 0.789652010 C6 C -0.004244910 -0.081095040 0.667872350 C7 C 0.380700950 0.167105010 0.893630740 C8 C 0.133944400 0.097275820 0.757310670 C9 C 0.565599800 0.173931000 0.817454750 C10 C 0.169884060 -0.002287460 0.766848920 C11 C 0.579655910 0.056756490 0.705007240 C12 C 0.557386120 0.231421800 0.874203940 C13 C 0.515287160 0.178900350 1.029614740 C14 C 0.239166230 -0.009191430 0.802638530 C15 C 0.498000160 0.250913030 0.963201140 C16 C 0.513028530 0.198358460 0.902075430 C17 C 0.635757750 0.279189900 1.211770060 C18 C 0.475407670 0.106138100 0.873669680 C19 C 0.555689050 0.182049200 1.104924710 C20 C 0.343152980 0.074900720 0.865226040 C21 C 0.758358940 0.474533780 1.353625680 C22 C 0.312967950 0.173704930 0.858630420 C23 C 0.631085730 0.365903450 1.162429430 C24 C 0.552931560 0.271162690 1.058109470 C25 C 0.673946250 0.371646620 1.241205450 C26 C 0.755764190 0.378099890 1.393713060 C27 C 0.025643740 0.004418580 0.691627230 C28 C 0.617473250 0.144140220 0.729262000 C29 C 0.795962480 0.469838850 1.427305400 N1 N 0.064835050 -0.085439780 0.703789860 N2 N 0.535992690 0.025806580 0.733783020 N3 N 0.678079990 0.285081640 1.289466670 H1 H 0.399769870 0.010002080 0.888923200 H2 H 0.038973330 -0.150739660 0.684055310 H3 H 0.453440030 -0.022639570 0.796300100 H4 H 0.508907200 -0.039783710 0.713967040 H5 H 0.587188490 0.301644010 0.894400690 H6 H 0.210297340 -0.080057720 0.780801410 H7 H 0.526966610 0.321961830 0.985103310 H8 H 0.526762590 0.111151620 1.083040940 H9 H 0.338512230 0.242927750 0.878570630 H10 H 0.662173580 0.438473740 1.187659170 H11 H 0.650636000 0.218827740 1.268225910 H12 H 0.857399820 0.542152490 1.510345260 H13 H 0.651565500 0.166559220 0.705368730 H14 H -0.030890450 0.005449780 0.661990100 H15 H 0.581782890 0.006464070 0.661556180 H16 H -0.084328550 -0.150790780 0.619205990 H17 H 0.782700650 0.373070500 1.447267590 O1 O 0.164144320 0.176250750 0.780593890 O2 O 0.792685230 0.556014810 1.380881470 O3 O 0.647070120 0.290272010 0.811326740 #END data_TH1_01454 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 19.7419 _cell_length_b 8.6956 _cell_length_c 34.4926 _cell_angle_alpha 90.0 _cell_angle_beta 73.5025 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.081763690 0.162124620 0.091830050 C2 C 0.130624960 0.321239330 0.244953340 C3 C 0.129296190 0.597634210 0.030191560 C4 C 0.142323360 0.101340570 0.147550670 C5 C 0.152907080 0.143786370 0.184853620 C6 C 0.222643080 0.618455330 -0.047264000 C7 C 0.069102300 0.441701350 0.087588830 C8 C 0.143205400 0.751540910 0.010758570 C9 C 0.119864080 0.275348450 0.205594280 C10 C 0.162304560 0.464823370 0.010131870 C11 C 0.207353480 0.094752350 0.237775160 C12 C 0.076007310 0.364265970 0.188582750 C13 C 0.001263800 0.153691440 0.102598580 C14 C 0.148716140 0.319458000 0.028846140 C15 C 0.020083300 0.405836140 0.129557760 C16 C 0.065618880 0.323017520 0.152177300 C17 C -0.111954810 0.043851960 0.106177680 C18 C 0.099112690 0.190617750 0.131661570 C19 C -0.037619890 0.033443490 0.094101770 C20 C 0.102596390 0.309237030 0.067109870 C21 C -0.224375900 0.187305500 0.139494610 C22 C 0.082425980 0.583483810 0.069275750 C23 C -0.104842140 0.296024770 0.134863260 C24 C -0.032285910 0.286070160 0.123098180 C25 C -0.146022170 0.175029570 0.126612180 C26 C -0.224781100 -0.068306750 0.109417220 C27 C 0.192677620 0.750572380 -0.029659470 C28 C 0.177183140 0.219758280 0.259251570 C29 C -0.260810440 0.054494000 0.129149860 N1 N 0.208406100 0.479110410 -0.028328530 N2 N 0.196050670 0.056527630 0.201664530 N3 N -0.152618010 -0.075032110 0.098095590 H1 H 0.107622550 0.059965660 0.076013940 H2 H 0.231965020 0.383928290 -0.042626090 H3 H 0.168072350 -0.000405840 0.131786060 H4 H 0.219643890 -0.037556800 0.186770700 H5 H 0.051346090 0.464858540 0.205295340 H6 H 0.174461530 0.217668540 0.013103700 H7 H -0.005731750 0.507847430 0.145348540 H8 H -0.011845880 -0.068293920 0.078344830 H9 H 0.057867240 0.687895400 0.083905180 H10 H -0.132661390 0.395427200 0.150637070 H11 H -0.128130690 -0.168784510 0.083470260 H12 H -0.317925350 0.056378920 0.137701320 H13 H 0.187164450 0.246961110 0.287732000 H14 H 0.205019560 0.859057790 -0.045425870 H15 H 0.242072340 0.018028560 0.247912760 H16 H 0.259506340 0.615466800 -0.077262750 H17 H -0.250929250 -0.168000970 0.101477570 O1 O 0.114962750 0.868697220 0.027754120 O2 O -0.255067760 0.300732590 0.157330790 O3 O 0.102304640 0.435560090 0.263494770 #END data_TH1_01455 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,+y,1/2-z 4 1/2-x,1/2-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,-y,1/2+z 8 1/2+x,1/2+y,1/2-z _cell_length_a 42.662 _cell_length_b 10.5332 _cell_length_c 15.6941 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.826172190 0.620130730 0.256072230 C2 C 0.860421470 0.134132520 0.109467040 C3 C 0.783833230 0.797180880 0.036556540 C4 C 0.825176550 0.374565520 0.264000230 C5 C 0.833935050 0.258292060 0.226382850 C6 C 0.724732620 0.909242510 0.045526550 C7 C 0.826052440 0.684659650 0.105923760 C8 C 0.770676470 0.856502790 -0.041631590 C9 C 0.851052170 0.256165260 0.149727990 C10 C 0.766976360 0.797205170 0.113649270 C11 C 0.833953710 0.030018430 0.229417270 C12 C 0.859337300 0.371880550 0.110981390 C13 C 0.857715200 0.687884450 0.263478800 C14 C 0.779682450 0.740689410 0.187405150 C15 C 0.857803640 0.618794760 0.114364210 C16 C 0.850808070 0.485453350 0.147602430 C17 C 0.899148430 0.804095060 0.331625290 C18 C 0.833622220 0.486254860 0.224595720 C19 C 0.869482410 0.745368720 0.335501240 C20 C 0.808879880 0.685345340 0.182938930 C21 C 0.947825890 0.865708730 0.250522910 C22 C 0.813614630 0.739870010 0.034001740 C23 C 0.903865820 0.744554960 0.182844180 C24 C 0.874914980 0.687196770 0.186507550 C25 C 0.916517110 0.804084890 0.255377020 C26 C 0.940354450 0.920503990 0.401129480 C27 C 0.739701810 0.912489440 -0.030549220 C28 C 0.850405530 0.021319060 0.155837690 C29 C 0.958247630 0.923888870 0.329876200 N1 N 0.737673450 0.853674230 0.115966990 N2 N 0.825808570 0.144264830 0.264355490 N3 N 0.911657100 0.862764520 0.402900310 H1 H 0.812911170 0.620690300 0.315473600 H2 H 0.725653230 0.853583590 0.171196880 H3 H 0.811966700 0.375165610 0.323166650 H4 H 0.813559050 0.146010810 0.319199340 H5 H 0.872511710 0.367015520 0.052010460 H6 H 0.766481930 0.741223800 0.246587360 H7 H 0.871042420 0.618235230 0.055049070 H8 H 0.856266470 0.745916470 0.394657860 H9 H 0.825994100 0.741441060 -0.026307770 H10 H 0.917817540 0.746199920 0.125127580 H11 H 0.899188530 0.862658850 0.457390740 H12 H 0.980856700 0.970331960 0.330501560 H13 H 0.856493820 -0.070498550 0.129801990 H14 H 0.728840180 0.957168670 -0.085122690 H15 H 0.826315120 -0.052716170 0.264759630 H16 H 0.701717640 0.950321110 0.054979990 H17 H 0.947703410 0.963189180 0.460658790 O1 O 0.785003620 0.857429610 -0.109456180 O2 O 0.963327150 0.866750780 0.184634620 O3 O 0.875339100 0.130285110 0.042636760 #END data_TH1_01456 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 17.1554 _cell_length_b 15.0404 _cell_length_c 22.3761 _cell_angle_alpha 90.0 _cell_angle_beta 125.6233 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.139469400 0.310663000 0.163856260 C2 C 0.254749170 0.021544860 0.371052720 C3 C -0.132395510 0.378042060 0.122514250 C4 C 0.268181120 0.238712400 0.289330150 C5 C 0.293576840 0.167250090 0.338260240 C6 C -0.177412570 0.552778990 0.133026530 C7 C -0.019869130 0.272596890 0.131402610 C8 C -0.227470570 0.396438500 0.107493600 C9 C 0.228766160 0.097258800 0.319899980 C10 C -0.066182860 0.446943630 0.141642710 C11 C 0.409501310 0.096500270 0.453826720 C12 C 0.138031200 0.099506580 0.251898790 C13 C 0.110491040 0.262341810 0.093645510 C14 C 0.023763990 0.428735810 0.155757810 C15 C 0.018368770 0.182119020 0.128613970 C16 C 0.113120040 0.169201710 0.204075860 C17 C 0.108442410 0.230264340 -0.012392360 C18 C 0.178879280 0.239065920 0.223185220 C19 C 0.142407810 0.281519430 0.051104670 C20 C 0.045965480 0.342402630 0.150555510 C21 C 0.006594960 0.106016650 -0.098944180 C22 C -0.107626670 0.290493020 0.117642160 C23 C 0.011624050 0.142532140 0.012472210 C24 C 0.044693260 0.192490060 0.074462640 C25 C 0.042912540 0.160519940 -0.032110920 C26 C 0.107458020 0.199302410 -0.118272840 C27 C -0.244290810 0.489646910 0.114389410 C28 C 0.350595700 0.027170880 0.439549990 C29 C 0.044450400 0.131372400 -0.140310280 N1 N -0.090759180 0.533034300 0.146396610 N2 N 0.382809270 0.164866620 0.405226530 N3 N 0.139099020 0.247817730 -0.056376760 H1 H 0.190232810 0.364550050 0.178631340 H2 H -0.043273100 0.582232680 0.160091150 H3 H 0.318722620 0.292402730 0.304026620 H4 H 0.429067770 0.215020030 0.418252250 H5 H 0.089775070 0.044630950 0.239402170 H6 H 0.074351010 0.482390120 0.170476910 H7 H -0.032320440 0.128316830 0.113864120 H8 H 0.192967310 0.335203420 0.065834570 H9 H -0.160172960 0.238949880 0.102792010 H10 H -0.038841000 0.088408970 -0.004206190 H11 H 0.185988560 0.297753810 -0.042163910 H12 H 0.020761860 0.094239490 -0.189558700 H13 H 0.373803540 -0.025922430 0.479128870 H14 H -0.312190790 0.507379160 0.104157860 H15 H 0.480939880 0.101822250 0.504393810 H16 H -0.188618280 0.622347520 0.138413410 H17 H 0.136357390 0.219100660 -0.148284540 O1 O -0.286168200 0.337276300 0.090757290 O2 O -0.050578280 0.044946650 -0.117076160 O3 O 0.199235070 -0.040090620 0.356061330 #END data_TH1_01457 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,+z 3 1/4-x,1/4+y,1/4+z 4 1/4+x,1/4-y,1/4+z 5 +x,1/2+y,1/2+z 6 -x,1/2-y,1/2+z 7 1/4-x,3/4+y,3/4+z 8 1/4+x,3/4-y,3/4+z 9 1/2+x,+y,1/2+z 10 1/2-x,-y,1/2+z 11 3/4-x,1/4+y,3/4+z 12 3/4+x,1/4-y,3/4+z 13 1/2+x,1/2+y,+z 14 1/2-x,1/2-y,+z 15 3/4-x,3/4+y,1/4+z 16 3/4+x,3/4-y,1/4+z _cell_length_a 18.9473 _cell_length_b 70.4865 _cell_length_c 13.4682 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.497847820 0.677346840 0.255431440 C2 C 0.264457110 0.641921690 0.047484350 C3 C 0.500188640 0.731786340 0.109127170 C4 C 0.379009380 0.659236490 0.262114620 C5 C 0.323196870 0.650769000 0.208903880 C6 C 0.500694700 0.765545190 0.216928100 C7 C 0.499156710 0.697522490 0.107084870 C8 C 0.501018950 0.750041220 0.053796110 C9 C 0.323022800 0.650807860 0.104398790 C10 C 0.499672890 0.731433420 0.213613550 C11 C 0.212752620 0.633955520 0.209246860 C12 C 0.379413120 0.659430650 0.053533200 C13 C 0.562078480 0.667289980 0.211497730 C14 C 0.498897530 0.714040370 0.265314270 C15 C 0.498777520 0.677611660 0.062288180 C16 C 0.433929220 0.667702450 0.105343450 C17 C 0.671351250 0.650031150 0.212188050 C18 C 0.433461130 0.667563920 0.210283160 C19 C 0.615537740 0.658734210 0.264345190 C20 C 0.498649180 0.697367370 0.212023060 C21 C 0.731104990 0.640935950 0.051887790 C22 C 0.499916350 0.714511730 0.056749460 C23 C 0.617134400 0.658926150 0.055777500 C24 C 0.562619490 0.667428220 0.106558250 C25 C 0.672525730 0.650067910 0.107696400 C26 C 0.780776980 0.632749080 0.214605770 C27 C 0.501222530 0.766878910 0.116607610 C28 C 0.209366310 0.633502150 0.108821930 C29 C 0.785095800 0.632280880 0.114253880 N1 N 0.499940110 0.748456370 0.264955690 N2 N 0.267623190 0.642276490 0.258757510 N3 N 0.725938120 0.641304420 0.263081800 H1 H 0.497456290 0.677236560 0.336396290 H2 H 0.499571130 0.748170450 0.339716600 H3 H 0.378638970 0.659130300 0.342761880 H4 H 0.267854250 0.642266160 0.333534460 H5 H 0.377713970 0.659224490 -0.026910550 H6 H 0.498507120 0.713923610 0.345961020 H7 H 0.499165310 0.677723070 -0.018554250 H8 H 0.615134170 0.658628000 0.344992140 H9 H 0.500330810 0.715266010 -0.023638120 H10 H 0.619587120 0.658711520 -0.024627130 H11 H 0.724990790 0.641295240 0.337847650 H12 H 0.829167560 0.625401440 0.078082290 H13 H 0.165243540 0.626810290 0.071818890 H14 H 0.501809990 0.780611990 0.080797280 H15 H 0.172340130 0.627775240 0.256042020 H16 H 0.500835830 0.777892910 0.264804690 H17 H 0.820369450 0.626397910 0.262155310 O1 O 0.501458890 0.750646560 -0.037287070 O2 O 0.733096260 0.640822080 -0.039207440 O3 O 0.263330210 0.641814090 -0.043640450 #END data_TH1_01458 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 +x,-y,1/2+z _cell_length_a 11.806 _cell_length_b 13.9865 _cell_length_c 11.0977 _cell_angle_alpha 90.0 _cell_angle_beta 111.8796 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.858361950 0.094202010 0.454167650 C2 C 1.078569930 0.442171200 0.358406360 C3 C 0.710883710 0.199825810 0.730637420 C4 C 0.885404860 0.215298190 0.290365330 C5 C 0.940688940 0.300247080 0.271028600 C6 C 0.468332490 0.167580560 0.698562060 C7 C 0.875340480 0.179697280 0.653114650 C8 C 0.666211170 0.238314080 0.829788890 C9 C 1.019735250 0.352495430 0.377598210 C10 C 0.633034280 0.148172860 0.622696350 C11 C 0.970190970 0.415722320 0.124825530 C12 C 1.042960020 0.318795440 0.504064480 C13 C 0.968973160 0.035891270 0.538322640 C14 C 0.676377700 0.111990400 0.529280200 C15 C 1.004103850 0.189457150 0.652784880 C16 C 0.989080130 0.235902300 0.523122240 C17 C 1.100616770 -0.100958760 0.604168050 C18 C 0.909886180 0.184108760 0.415256630 C19 C 0.994061530 -0.057272500 0.516691190 C20 C 0.796208810 0.127938880 0.545174210 C21 C 1.292912310 -0.095582780 0.804934880 C22 C 0.832879200 0.214954950 0.744195790 C23 C 1.152161310 0.044849000 0.731530010 C24 C 1.048201680 0.087600880 0.646258150 C25 C 1.180278370 -0.050264330 0.712029050 C26 C 1.231130080 -0.238859200 0.668345830 C27 C 0.538349190 0.217784970 0.804513560 C28 C 1.047021660 0.469300960 0.222981830 C29 C 1.311492760 -0.194159000 0.773878040 N1 N 0.513022360 0.133401060 0.609612550 N2 N 0.917983660 0.333599630 0.146687180 N3 N 1.128517660 -0.194553950 0.585233510 H1 H 0.797263170 0.054274020 0.370908050 H2 H 0.457479710 0.096421120 0.532303170 H3 H 0.824537200 0.175506760 0.207459770 H4 H 0.861388630 0.296103470 0.070576520 H5 H 1.104217900 0.360654390 0.584035530 H6 H 0.615551720 0.072215240 0.446331490 H7 H 1.065102610 0.229329230 0.735918450 H8 H 0.933179180 -0.097025800 0.433753670 H9 H 0.890479560 0.254988960 0.828365930 H10 H 1.215324840 0.081923660 0.815474710 H11 H 1.071387700 -0.230693050 0.507992260 H12 H 1.391861820 -0.231155040 0.837819370 H13 H 1.086874160 0.533938630 0.202533250 H14 H 0.500312010 0.243887430 0.873134420 H15 H 0.945701360 0.434724840 0.023636810 H16 H 0.373185680 0.151631840 0.678167000 H17 H 1.243398070 -0.312053440 0.643708960 O1 O 0.732650390 0.283546200 0.924557190 O2 O 1.363498090 -0.052591620 0.899572450 O3 O 1.147725060 0.488755510 0.450059620 #END data_TH1_01459 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,-z _cell_length_a 25.1904 _cell_length_b 11.7865 _cell_length_c 19.82 _cell_angle_alpha 90.0 _cell_angle_beta 148.7423 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.084680250 0.291591280 0.445646810 C2 C 0.423906640 0.092276620 0.667501450 C3 C 0.231657480 0.355166040 0.796505450 C4 C 0.199061740 0.287405420 0.463246950 C5 C 0.281991160 0.236737490 0.519258690 C6 C 0.221205500 0.567072180 0.847220220 C7 C 0.187327440 0.233378540 0.654794010 C8 C 0.284133400 0.371028220 0.919415050 C9 C 0.336329470 0.146382430 0.607819790 C10 C 0.177728570 0.444712250 0.707215130 C11 C 0.391353790 0.227823680 0.540645440 C12 C 0.306773450 0.107136580 0.639867840 C13 C 0.016718920 0.189125630 0.386607390 C14 C 0.128238000 0.428709430 0.590954710 C15 C 0.183868950 0.124712890 0.609087800 C16 C 0.225856810 0.156488580 0.585300300 C17 C -0.138137280 0.079654030 0.221835450 C18 C 0.171927900 0.247160010 0.496490130 C19 C -0.086365250 0.180682340 0.261180490 C20 C 0.133424030 0.324008120 0.565948250 C21 C -0.139207920 -0.118257200 0.268863210 C22 C 0.235580870 0.249151770 0.768213970 C23 C 0.019906050 -0.000121480 0.436781500 C24 C 0.070559840 0.098420380 0.475355000 C25 C -0.085425670 -0.011306170 0.309247090 C26 C -0.294102400 -0.028471380 0.055378750 C27 C 0.274298840 0.484579730 0.937112990 C28 C 0.446762380 0.140725590 0.626377910 C29 C -0.247989970 -0.119040360 0.134534880 N1 N 0.174004690 0.548946400 0.735325530 N2 N 0.311268980 0.275195380 0.487930040 N3 N -0.241795120 0.068406830 0.096394170 H1 H 0.043103930 0.361549450 0.377137670 H2 H 0.135372590 0.612900010 0.671296830 H3 H 0.157630020 0.357093220 0.395005570 H4 H 0.272284180 0.339860820 0.424545970 H5 H 0.350156190 0.037462190 0.708355040 H6 H 0.086816140 0.498368630 0.522685990 H7 H 0.225387930 0.054866500 0.677501450 H8 H -0.127757110 0.250384710 0.192967000 H9 H 0.277707300 0.181948110 0.838928600 H10 H 0.058279080 -0.071668040 0.501723260 H11 H -0.279359770 0.133599220 0.034011120 H12 H -0.291474420 -0.194495990 0.099202950 H13 H 0.509705600 0.105065180 0.666391730 H14 H 0.310811880 0.501569320 1.024698040 H15 H 0.407182830 0.264910010 0.508941500 H16 H 0.213064280 0.651920060 0.858673270 H17 H -0.374819430 -0.027487380 -0.044677600 O1 O 0.331561120 0.294019910 0.998513300 O2 O -0.094612610 -0.198506030 0.343643650 O3 O 0.472264360 0.013433350 0.744944410 #END data_TH1_01460 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,-z _cell_length_a 45.2449 _cell_length_b 11.3929 _cell_length_c 10.2602 _cell_angle_alpha 90.0 _cell_angle_beta 142.7158 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.395426740 0.841085400 0.215165830 C2 C 0.262180430 0.667841900 0.142373790 C3 C 0.428580120 0.516789390 0.133348000 C4 C 0.312095790 0.856361130 0.040601560 C5 C 0.280711030 0.811724010 0.027439850 C6 C 0.421232090 0.497322140 -0.162541980 C7 C 0.420940260 0.634779740 0.301060510 C8 C 0.440589130 0.402314200 0.113690520 C9 C 0.294965320 0.715666880 0.154858700 C10 C 0.413805890 0.613616260 0.006007220 C11 C 0.204076320 0.820477120 -0.127693860 C12 C 0.341067270 0.664575650 0.295957790 C13 C 0.441814830 0.865547970 0.455865880 C14 C 0.402514160 0.721760540 0.026017330 C15 C 0.422639430 0.663450970 0.452398440 C16 C 0.371745840 0.708021520 0.309010300 C17 C 0.510335200 0.976869180 0.773710340 C18 C 0.356986100 0.804533050 0.180169000 C19 C 0.468097230 0.968560040 0.547606840 C20 C 0.406151150 0.731330090 0.172217570 C21 C 0.569957130 0.889183910 1.142618110 C22 C 0.431948670 0.529298600 0.281317840 C23 C 0.497855240 0.777341610 0.805515520 C24 C 0.456622700 0.769071140 0.584864810 C25 C 0.525479000 0.881449720 0.904015250 C26 C 0.578714450 1.089926330 1.089880990 C27 C 0.435649030 0.400876710 -0.045069500 C28 C 0.215541710 0.728418550 -0.009755920 C29 C 0.595261990 1.001517710 1.224327140 N1 N 0.410523130 0.601038850 -0.139475600 N2 N 0.235315690 0.861803840 -0.111305100 N3 N 0.537595650 1.079206670 0.871097630 H1 H 0.384018240 0.915545580 0.115711370 H2 H 0.399945010 0.670436650 -0.230425720 H3 H 0.300745760 0.930525320 -0.058438680 H4 H 0.225190370 0.930523420 -0.202334630 H5 H 0.350954760 0.590746620 0.391836320 H6 H 0.391148760 0.795952240 -0.073013510 H7 H 0.434028880 0.589097400 0.551689360 H8 H 0.456725310 1.042708890 0.448496060 H9 H 0.443429040 0.453116570 0.376967660 H10 H 0.510481160 0.705480780 0.910292080 H11 H 0.526692860 1.147372000 0.777548830 H12 H 0.627923750 1.012701840 1.396760710 H13 H 0.190035090 0.697766150 -0.026371640 H14 H 0.443859670 0.320073270 -0.067058960 H15 H 0.169615700 0.866579020 -0.241475340 H16 H 0.417354570 0.497928360 -0.281206380 H17 H 0.597020610 1.173982550 1.147597430 O1 O 0.453524680 0.316858030 0.223221050 O2 O 0.583768290 0.806953470 1.259004850 O3 O 0.273934960 0.584133420 0.252078550 #END data_TH1_01461 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 +x,-y,1/2+z 3 1/2+x,1/2+y,+z 4 1/2+x,1/2-y,1/2+z _cell_length_a 16.0785 _cell_length_b 21.7454 _cell_length_c 10.3315 _cell_angle_alpha 90.0 _cell_angle_beta 119.8375 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.083563760 0.380011410 0.744780830 C2 C 0.082924430 0.329848580 0.192968410 C3 C -0.152729970 0.507610930 0.583261700 C4 C 0.082823670 0.300768080 0.557067640 C5 C 0.082675890 0.290435600 0.422221640 C6 C -0.301189350 0.491705990 0.645818630 C7 C -0.003098090 0.472353550 0.607761120 C8 C -0.231893480 0.553407750 0.523987170 C9 C 0.083068140 0.340177830 0.335358680 C10 C -0.152209530 0.457218200 0.669158140 C11 C 0.081948830 0.219603580 0.242894570 C12 C 0.083601630 0.400531470 0.384917900 C13 C 0.171286790 0.421353620 0.829068150 C14 C -0.076766090 0.414076080 0.724818920 C15 C 0.084285940 0.472746910 0.586276370 C16 C 0.083742620 0.410703360 0.516494650 C17 C 0.320691310 0.455595690 1.035040280 C18 C 0.083351730 0.360341180 0.602674690 C19 C 0.244530460 0.412973440 0.973403340 C20 C -0.003442760 0.421955820 0.693884410 C21 C 0.401933710 0.551223170 1.014357060 C22 C -0.076789500 0.514416550 0.553533220 C23 C 0.246122600 0.513301870 0.803355180 C24 C 0.171728200 0.471750460 0.743016240 C25 C 0.322002160 0.505978120 0.950551040 C26 C 0.470289740 0.489064190 1.242729440 C27 C -0.306031470 0.541142820 0.562591170 C28 C 0.082307500 0.265343340 0.154188560 C29 C 0.475909420 0.538460570 1.167585000 N1 N -0.227042650 0.450641010 0.698225960 N2 N 0.082128190 0.231092790 0.373147750 N3 N 0.395458150 0.448510430 1.179871610 H1 H 0.083256540 0.341136970 0.811221460 H2 H -0.226523720 0.414549760 0.759712970 H3 H 0.082514780 0.262059380 0.623278930 H4 H 0.081842680 0.195569990 0.435473280 H5 H 0.083883620 0.437821840 0.315507200 H6 H -0.077042060 0.375346970 0.791003450 H7 H 0.084584860 0.511562380 0.519929620 H8 H 0.244199380 0.374248890 1.039556360 H9 H -0.079295810 0.553698630 0.487084460 H10 H 0.249241550 0.552562210 0.741252280 H11 H 0.394372920 0.412427240 1.240124110 H12 H 0.536047360 0.569720410 1.220411660 H13 H 0.082148350 0.254765280 0.051775730 H14 H -0.365648900 0.572807480 0.522748670 H15 H 0.081502280 0.171423170 0.215941020 H16 H -0.355574830 0.481843300 0.675616490 H17 H 0.524544340 0.478835890 1.356600840 O1 O -0.233659660 0.597642070 0.448849130 O2 O 0.404369010 0.595459510 0.942512550 O3 O 0.083229480 0.372605430 0.115635470 #END data_TH1_01462 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 33.6764 _cell_length_b 12.1541 _cell_length_c 13.2213 _cell_angle_alpha 90.0 _cell_angle_beta 88.3998 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.373550240 0.664546520 0.525597160 C2 C 0.230164110 0.464559520 0.694938540 C3 C 0.454926590 0.392823380 0.553459500 C4 C 0.298875120 0.618805430 0.509607620 C5 C 0.264640170 0.569239140 0.553262610 C6 C 0.502250410 0.321847280 0.389857510 C7 C 0.405194320 0.517599350 0.621679040 C8 C 0.482319540 0.298642340 0.568522550 C9 C 0.266074320 0.517102220 0.648147170 C10 C 0.452758900 0.445439470 0.458941470 C11 C 0.195346530 0.523753720 0.543704010 C12 C 0.302212050 0.515047720 0.699045980 C13 C 0.385893480 0.742713230 0.609567430 C14 C 0.426679750 0.534684710 0.445521340 C15 C 0.376989510 0.568696650 0.701059950 C16 C 0.335655530 0.563377370 0.656552640 C17 C 0.405631030 0.913654680 0.684122680 C18 C 0.333809730 0.615471450 0.561222860 C19 C 0.394659760 0.852797120 0.598513580 C20 C 0.403308540 0.569715570 0.526367960 C21 C 0.419145500 0.926184900 0.870328890 C22 C 0.430666640 0.430510160 0.634638450 C23 C 0.398480180 0.750219580 0.788397440 C24 C 0.387768610 0.690691640 0.704925350 C25 C 0.407612390 0.862849370 0.779511990 C26 C 0.425373600 1.085688160 0.757210670 C27 C 0.505777590 0.267679300 0.478681250 C28 C 0.194704250 0.472324090 0.634615780 C29 C 0.427853790 1.041875540 0.851015300 N1 N 0.476668760 0.408165490 0.379192550 N2 N 0.229037390 0.571107350 0.503340720 N3 N 0.414638470 1.024503750 0.675607240 H1 H 0.372108850 0.704721890 0.452041750 H2 H 0.475069670 0.445936400 0.311629180 H3 H 0.297452670 0.658828760 0.436341050 H4 H 0.228079820 0.608452430 0.435454050 H5 H 0.302337250 0.474259680 0.771948900 H6 H 0.425233900 0.574727380 0.372268230 H7 H 0.378429300 0.528574160 0.774500390 H8 H 0.393223710 0.892788040 0.525234760 H9 H 0.433036750 0.388260270 0.706422960 H10 H 0.400287250 0.713537580 0.862860320 H11 H 0.413201790 1.060688080 0.607280270 H12 H 0.436436950 1.092443120 0.914070320 H13 H 0.167572550 0.435642020 0.664519530 H14 H 0.526289410 0.199674470 0.484711340 H15 H 0.169303760 0.530357200 0.497824440 H16 H 0.519424590 0.300032770 0.322320430 H17 H 0.431728250 1.171442200 0.741405270 O1 O 0.484633900 0.251664600 0.650332410 O2 O 0.421057570 0.883377930 0.954140930 O3 O 0.230812930 0.418669040 0.777579360 #END data_TH1_01463 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 10.9214 _cell_length_b 12.9048 _cell_length_c 21.8001 _cell_angle_alpha 90.0 _cell_angle_beta 88.205 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.801257220 0.246310580 0.066928650 C2 C 0.636245310 -0.064176440 0.243196030 C3 C 0.916002020 0.485622030 0.190776260 C4 C 0.806774160 0.056604610 0.105515690 C5 C 0.764550850 -0.016660140 0.149252790 C6 C 1.146236190 0.577757010 0.177963160 C7 C 0.768364640 0.361670690 0.155318210 C8 C 0.949443040 0.567662430 0.235128330 C9 C 0.681416810 0.012405490 0.196812850 C10 C 0.998227730 0.454718410 0.143241160 C11 C 0.765069810 -0.191268280 0.187796450 C12 C 0.640855120 0.115811650 0.200179900 C13 C 0.681134670 0.288569750 0.042991180 C14 C 0.965542500 0.376850970 0.101436910 C15 C 0.647619250 0.302015230 0.154391960 C16 C 0.681970690 0.187424060 0.157534480 C17 C 0.536344460 0.338916150 -0.032128200 C18 C 0.765444840 0.157215790 0.110000110 C19 C 0.651731020 0.298171810 -0.017711320 C20 C 0.851792340 0.331362360 0.107786950 C21 C 0.330384390 0.412430580 0.000085240 C22 C 0.800421210 0.437686690 0.196075840 C23 C 0.485033370 0.358597640 0.076330600 C24 C 0.597611720 0.318852100 0.090487570 C25 C 0.452330320 0.369361630 0.014729790 C26 C 0.392733480 0.388855490 -0.108135270 C27 C 1.071526460 0.611046800 0.224658080 C28 C 0.685185910 -0.168426180 0.234626860 C29 C 0.307805780 0.419572290 -0.065317600 N1 N 1.111907940 0.502030180 0.138143030 N2 N 0.804328520 -0.118472630 0.146065280 N3 N 0.503912160 0.349609580 -0.092708270 H1 H 0.865665990 0.222960220 0.030266120 H2 H 1.170598120 0.479798040 0.104095260 H3 H 0.870933170 0.033379260 0.068990850 H4 H 0.863818920 -0.139097270 0.111998490 H5 H 0.576874860 0.135720060 0.237340480 H6 H 1.029668910 0.353567040 0.064911190 H7 H 0.583315510 0.325331690 0.191002070 H8 H 0.715911290 0.274912220 -0.054219010 H9 H 0.739215190 0.463220320 0.233158430 H10 H 0.418333040 0.382747640 0.111328530 H11 H 0.564169210 0.327776640 -0.126162600 H12 H 0.220663670 0.450322610 -0.078984490 H13 H 0.655856380 -0.227748210 0.266907930 H14 H 1.101349870 0.671107680 0.255404050 H15 H 0.802390420 -0.268257820 0.180689040 H16 H 1.237218230 0.609058610 0.169465610 H17 H 0.377606910 0.393571740 -0.156924830 O1 O 0.879045760 0.595664510 0.276891460 O2 O 0.255884120 0.439444970 0.040280930 O3 O 0.563787340 -0.040347850 0.285015920 #END data_TH1_01464 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 14.2411 _cell_length_b 18.2531 _cell_length_c 23.5854 _cell_angle_alpha 90.0 _cell_angle_beta 61.6814 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.115355080 0.757565220 0.490752930 C2 C 0.158175800 0.550738990 0.293221560 C3 C -0.208480480 0.711878700 0.634236950 C4 C 0.221526920 0.653056850 0.412055380 C5 C 0.229149700 0.603570520 0.364146730 C6 C -0.260764530 0.683898430 0.762027240 C7 C -0.075080560 0.740460190 0.525525580 C8 C -0.321766560 0.696563540 0.681127400 C9 C 0.150978960 0.602672690 0.343708540 C10 C -0.128915200 0.712350250 0.653547770 C11 C 0.323369380 0.506390220 0.289911050 C12 C 0.064858200 0.651923920 0.371775330 C13 C 0.105848210 0.830951660 0.462750680 C14 C -0.021741900 0.726951620 0.608674070 C15 C -0.030192360 0.757004880 0.453829490 C16 C 0.057285600 0.700258820 0.418542030 C17 C 0.146608280 0.956426830 0.429456590 C18 C 0.136334880 0.700596120 0.438627510 C19 C 0.165453570 0.892780460 0.456422180 C20 C 0.004042770 0.740771930 0.545550800 C21 C 0.047530050 1.023686350 0.380769950 C22 C -0.179642970 0.726201230 0.569390290 C23 C 0.008502660 0.892856320 0.416367370 C24 C 0.026781890 0.830688410 0.442678310 C25 C 0.068115350 0.956895130 0.409273920 C26 C 0.188711430 1.082088230 0.396457910 C27 C -0.341075840 0.682618160 0.746631710 C28 C 0.250991860 0.502695510 0.268103120 C29 C 0.114501510 1.086201420 0.376100180 N1 N -0.157535890 0.698233460 0.717395990 N2 N 0.313796380 0.555026060 0.336449380 N3 N 0.205141510 1.019531360 0.422421910 H1 H 0.176365500 0.757797630 0.506233070 H2 H -0.100474970 0.698599790 0.731107650 H3 H 0.282278650 0.653304980 0.427490150 H4 H 0.369634640 0.555761080 0.351149210 H5 H 0.006008450 0.649853680 0.354996830 H6 H 0.039056070 0.727188680 0.624071520 H7 H -0.091114820 0.756768500 0.438376230 H8 H 0.226213600 0.892995100 0.471850370 H9 H -0.242759050 0.725438720 0.556059950 H10 H -0.051332760 0.894993760 0.400368750 H11 H 0.261264400 1.019073270 0.436896490 H12 H 0.103394030 1.136497550 0.355769120 H13 H 0.260791510 0.463605420 0.231229980 H14 H -0.421947580 0.671097260 0.783042340 H15 H 0.392816310 0.471162710 0.271826010 H16 H -0.273567290 0.673675450 0.810418860 H17 H 0.239195520 1.127947340 0.393376640 O1 O -0.392293020 0.695885210 0.665231190 O2 O -0.020570410 1.025199420 0.362900570 O3 O 0.090815810 0.549092070 0.274766160 #END data_TH1_01465 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 25.7816 _cell_length_b 11.8326 _cell_length_c 36.0943 _cell_angle_alpha 90.0 _cell_angle_beta 145.4974 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.330176900 0.469797790 0.207573220 C2 C 0.556798860 0.871117010 0.350999260 C3 C 0.349062260 0.405036790 0.101323640 C4 C 0.464743340 0.576272250 0.317864290 C5 C 0.518345450 0.675264680 0.351008190 C6 C 0.395885890 0.192206890 0.101731120 C7 C 0.320537120 0.527666080 0.136770080 C8 C 0.354266250 0.388769420 0.063589580 C9 C 0.500737830 0.766297440 0.316575790 C10 C 0.367261450 0.315406560 0.136592790 C11 C 0.642419110 0.779271570 0.451552080 C12 C 0.428758800 0.757246970 0.248455330 C13 C 0.233486070 0.517148180 0.155113440 C14 C 0.362109370 0.331787020 0.172197210 C15 C 0.296231970 0.636851220 0.142795700 C16 C 0.376374530 0.660693800 0.216025920 C17 C 0.081752610 0.532473470 0.090939450 C18 C 0.394775850 0.569895380 0.251187830 C19 C 0.168130880 0.479267140 0.141180180 C20 C 0.338973360 0.436943460 0.171978280 C21 C -0.028384310 0.679714530 0.002413910 C22 C 0.325594910 0.511521180 0.102045070 C23 C 0.130651090 0.659749330 0.070880620 C24 C 0.214993090 0.607917600 0.119897050 C25 C 0.062454640 0.622949850 0.055499120 C26 C -0.069897450 0.546312060 0.027245000 C27 C 0.379227020 0.274753540 0.066817340 C28 C 0.629112940 0.869792580 0.421391840 C29 C -0.092864660 0.633667310 -0.008672350 N1 N 0.390341720 0.210711470 0.135792660 N2 N 0.589239680 0.684405080 0.418045600 N3 N 0.014502690 0.496434740 0.075688830 H1 H 0.344409390 0.399767790 0.234728300 H2 H 0.403334640 0.146697640 0.161062470 H3 H 0.478898610 0.506496050 0.344894320 H4 H 0.601720040 0.619163020 0.442585030 H5 H 0.416964550 0.828790680 0.223371640 H6 H 0.376280510 0.262056610 0.199253010 H7 H 0.282026090 0.706772020 0.115682740 H8 H 0.182327620 0.409504930 0.168235080 H9 H 0.311986240 0.578775080 0.074399140 H10 H 0.113650560 0.729589080 0.042695140 H11 H 0.028459600 0.431680670 0.101109850 H12 H -0.160220720 0.671336160 -0.046680140 H13 H 0.672355330 0.943630500 0.449264180 H14 H 0.384182380 0.257461810 0.040379100 H15 H 0.695770120 0.776744890 0.503788240 H16 H 0.414510910 0.107016340 0.104703750 H17 H -0.116875520 0.510977300 0.019719310 O1 O 0.338669740 0.465859780 0.032544820 O2 O -0.046546550 0.758708150 -0.029060000 O3 O 0.542546550 0.951390800 0.321854910 #END data_TH1_01466 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 48.0457 _cell_length_b 11.3184 _cell_length_c 22.3832 _cell_angle_alpha 90.0 _cell_angle_beta 37.1677 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.364005590 1.066402450 0.807594470 C2 C 0.294107610 0.586522830 0.921327610 C3 C 0.503802770 0.999107140 0.624319890 C4 C 0.321499940 0.900120550 0.823027930 C5 C 0.305002880 0.782948980 0.851532290 C6 C 0.578617770 1.093849210 0.434696690 C7 C 0.421445910 0.976748570 0.775687570 C8 C 0.551055100 0.972251030 0.565271660 C9 C 0.311356240 0.710223510 0.891002620 C10 C 0.496703090 1.070708310 0.585882590 C11 C 0.265893500 0.624350840 0.868028800 C12 C 0.334451860 0.756049580 0.901683660 C13 C 0.341615140 1.116976540 0.902115180 C14 C 0.451742330 1.095611400 0.642538440 C15 C 0.376196630 0.933794530 0.880342940 C16 C 0.350578010 0.870385890 0.873899500 C17 C 0.298646400 1.255270860 1.034899510 C18 C 0.343966740 0.942488330 0.834369060 C19 C 0.317179110 1.221004570 0.947608210 C20 C 0.414795260 1.048787190 0.736210380 C21 C 0.285595370 1.219601220 1.167088650 C22 C 0.465352910 0.952541240 0.720285570 C23 C 0.330109850 1.078553870 1.026889910 C24 C 0.348224760 1.044972680 0.941684870 C25 C 0.304976910 1.184375850 1.075076460 C26 C 0.255516310 1.394957220 1.167209300 C27 C 0.587829170 1.025714480 0.467230400 C28 C 0.270857950 0.549834920 0.906445590 C29 C 0.260343680 1.330895550 1.209677490 N1 N 0.534609150 1.116405250 0.491417980 N2 N 0.282271220 0.737598620 0.841086760 N3 N 0.273901550 1.359369510 1.082476770 H1 H 0.358896970 1.121989120 0.777094380 H2 H 0.529448840 1.167617510 0.464063100 H3 H 0.316419950 0.955517730 0.792641520 H4 H 0.277765910 0.789790040 0.812822790 H5 H 0.338793800 0.697818800 0.932292190 H6 H 0.446637160 1.150975180 0.612188440 H7 H 0.381300680 0.878288390 0.910789530 H8 H 0.312099450 1.276356710 0.917204820 H9 H 0.471977150 0.897753490 0.747737570 H10 H 0.334376780 1.025955870 1.059683730 H11 H 0.269414540 1.409961550 1.053598070 H12 H 0.245392030 1.361427260 1.276731190 H13 H 0.257518140 0.460718710 0.927045480 H14 H 0.623029240 1.009495320 0.420578330 H15 H 0.248720910 0.598684850 0.856445260 H16 H 0.605477030 1.134303980 0.362105210 H17 H 0.236879830 1.477828580 1.197769080 O1 O 0.557960900 0.909991450 0.597460240 O2 O 0.290750830 1.159019310 1.203262190 O3 O 0.299319200 0.521710370 0.955860390 #END data_TH1_01467 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,+z 3 1/4-x,1/4+y,1/4+z 4 1/4+x,1/4-y,1/4+z 5 +x,1/2+y,1/2+z 6 -x,1/2-y,1/2+z 7 1/4-x,3/4+y,3/4+z 8 1/4+x,3/4-y,3/4+z 9 1/2+x,+y,1/2+z 10 1/2-x,-y,1/2+z 11 3/4-x,1/4+y,3/4+z 12 3/4+x,1/4-y,3/4+z 13 1/2+x,1/2+y,+z 14 1/2-x,1/2-y,+z 15 3/4-x,3/4+y,1/4+z 16 3/4+x,3/4-y,1/4+z _cell_length_a 20.9108 _cell_length_b 23.5807 _cell_length_c 24.9027 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.453539550 0.303915860 0.609738980 C2 C 0.562419110 0.126220140 0.477208440 C3 C 0.274689440 0.329721520 0.526935650 C4 C 0.506262410 0.204822950 0.602544220 C5 C 0.532377760 0.162596110 0.568985750 C6 C 0.158497660 0.329812550 0.581804350 C7 C 0.389761170 0.321018040 0.528691580 C8 C 0.214884650 0.338889760 0.495815800 C9 C 0.534983820 0.170447820 0.512999980 C10 C 0.273092720 0.321249970 0.582866900 C11 C 0.581471560 0.070954920 0.559155180 C12 C 0.511122320 0.221117790 0.490870290 C13 C 0.492761000 0.355896690 0.593747260 C14 C 0.330101920 0.312604830 0.611973970 C15 C 0.457791200 0.319465820 0.506380960 C16 C 0.485614530 0.262376570 0.523561080 C17 C 0.558005380 0.438533700 0.606949790 C18 C 0.483288980 0.253958530 0.579721530 C19 C 0.523676630 0.392288630 0.628335900 C20 C 0.387488770 0.312564930 0.584848560 C21 C 0.596758180 0.496073070 0.528093970 C22 C 0.334071350 0.329451690 0.500348870 C23 C 0.528623240 0.409528830 0.516793360 C24 C 0.495092430 0.364372530 0.537594540 C25 C 0.560708130 0.447454370 0.551111390 C26 C 0.623292630 0.521154760 0.621095260 C27 C 0.156691290 0.338205720 0.528020640 C28 C 0.585409230 0.075829700 0.505063430 C29 C 0.627792400 0.532136730 0.567843760 N1 N 0.214582970 0.321535800 0.608920300 N2 N 0.555882770 0.112682240 0.590647050 N3 N 0.589621860 0.475929810 0.640623980 H1 H 0.451754650 0.297396110 0.653065970 H2 H 0.213552720 0.315466530 0.648942470 H3 H 0.504473510 0.198345180 0.645702990 H4 H 0.553966460 0.107152710 0.630716320 H5 H 0.513816800 0.225863920 0.447632630 H6 H 0.328347210 0.306108760 0.655131300 H7 H 0.459568830 0.325973510 0.463119050 H8 H 0.521885660 0.385784560 0.671491060 H9 H 0.333679480 0.336096660 0.457277810 H10 H 0.531622230 0.417565710 0.474008370 H11 H 0.587623300 0.469466030 0.680564880 H12 H 0.654791940 0.568268470 0.553641930 H13 H 0.605914480 0.042061010 0.481244750 H14 H 0.111544920 0.344629370 0.507719470 H15 H 0.598302460 0.033852010 0.580552960 H16 H 0.115774020 0.329165880 0.606392250 H17 H 0.646017160 0.547461300 0.651217010 O1 O 0.215275980 0.346336800 0.447032570 O2 O 0.599669060 0.504583700 0.479527390 O3 O 0.565101600 0.132259320 0.428301780 #END data_TH1_01468 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,+z 3 1/4-x,1/4+y,1/4+z 4 1/4+x,1/4-y,1/4+z 5 +x,1/2+y,1/2+z 6 -x,1/2-y,1/2+z 7 1/4-x,3/4+y,3/4+z 8 1/4+x,3/4-y,3/4+z 9 1/2+x,+y,1/2+z 10 1/2-x,-y,1/2+z 11 3/4-x,1/4+y,3/4+z 12 3/4+x,1/4-y,3/4+z 13 1/2+x,1/2+y,+z 14 1/2-x,1/2-y,+z 15 3/4-x,3/4+y,1/4+z 16 3/4+x,3/4-y,1/4+z _cell_length_a 55.0773 _cell_length_b 10.1531 _cell_length_c 22.7863 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.457760410 0.184553520 0.554784660 C2 C 0.455305450 -0.386084730 0.545182370 C3 C 0.492895610 0.238314040 0.722279320 C4 C 0.466753720 -0.030939560 0.497982120 C5 C 0.465851310 -0.169718370 0.497295260 C6 C 0.533060690 0.403031660 0.734660160 C7 C 0.462070250 0.142177960 0.660233100 C8 C 0.504093500 0.252213060 0.781337140 C9 C 0.456352070 -0.239736060 0.545408650 C10 C 0.502253640 0.306473530 0.673479670 C11 C 0.473687860 -0.373865500 0.447236670 C12 C 0.447743170 -0.169291460 0.594355040 C13 C 0.431337500 0.220033400 0.567656170 C14 C 0.491487890 0.292572590 0.617681070 C15 C 0.440118020 0.057471480 0.644276450 C16 C 0.448610460 -0.033843460 0.595103480 C17 C 0.393158690 0.330421920 0.554580730 C18 C 0.458193150 0.035271270 0.546496500 C19 C 0.417367000 0.308841540 0.536899060 C20 C 0.471646050 0.211189850 0.611589580 C21 C 0.357875110 0.284286910 0.621970010 C22 C 0.472600680 0.155869770 0.714660730 C23 C 0.398107880 0.172205810 0.633467670 C24 C 0.421739410 0.151022740 0.616275090 C25 C 0.383378640 0.262344080 0.602917080 C26 C 0.355085370 0.442121800 0.540694500 C27 C 0.524964800 0.340345270 0.783343450 C28 C 0.464786410 -0.447108060 0.492015990 C29 C 0.344576510 0.379952350 0.586744190 N1 N 0.522228190 0.387532950 0.681112450 N2 N 0.474315200 -0.239312150 0.449194270 N3 N 0.378621090 0.419077600 0.524603750 H1 H 0.465157070 0.237825220 0.517271130 H2 H 0.528893850 0.436210760 0.646134650 H3 H 0.474120600 0.022161290 0.460625840 H4 H 0.481105840 -0.189011630 0.414817920 H5 H 0.440543640 -0.226078510 0.630687650 H6 H 0.498849360 0.345615580 0.580302180 H7 H 0.432734360 0.004279340 0.681735090 H8 H 0.424740720 0.361894440 0.499537120 H9 H 0.465832020 0.104770380 0.753093170 H10 H 0.390041770 0.121384010 0.670484060 H11 H 0.385656560 0.467681700 0.490031070 H12 H 0.325913510 0.400324660 0.598386740 H13 H 0.464538590 -0.553429190 0.489147970 H14 H 0.533929210 0.354636110 0.825091130 H15 H 0.480803970 -0.417437180 0.407400330 H16 H 0.548534260 0.468863820 0.735295350 H17 H 0.345495670 0.513477210 0.514019920 O1 O 0.496205950 0.193593550 0.824420960 O2 O 0.349016570 0.225928900 0.664009050 O3 O 0.447097640 -0.448923140 0.586707780 #END data_TH1_01469 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,+z 3 1/4-x,1/4+y,1/4+z 4 1/4+x,1/4-y,1/4+z 5 +x,1/2+y,1/2+z 6 -x,1/2-y,1/2+z 7 1/4-x,3/4+y,3/4+z 8 1/4+x,3/4-y,3/4+z 9 1/2+x,+y,1/2+z 10 1/2-x,-y,1/2+z 11 3/4-x,1/4+y,3/4+z 12 3/4+x,1/4-y,3/4+z 13 1/2+x,1/2+y,+z 14 1/2-x,1/2-y,+z 15 3/4-x,3/4+y,1/4+z 16 3/4+x,3/4-y,1/4+z _cell_length_a 38.8162 _cell_length_b 21.7805 _cell_length_c 13.8317 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.314361100 0.270849530 0.547639900 C2 C 0.265346290 0.512523580 0.437837890 C3 C 0.317683770 0.292613680 0.857489800 C4 C 0.270962470 0.337882440 0.452321310 C5 C 0.259811050 0.397407530 0.427291220 C6 C 0.286775800 0.207614540 0.980682450 C7 C 0.331220560 0.325617130 0.695162730 C8 C 0.319845920 0.303016300 0.963569040 C9 C 0.276870390 0.449523680 0.463733020 C10 C 0.300465060 0.241107480 0.819520820 C11 C 0.220433710 0.462613310 0.340825870 C12 C 0.305277720 0.441454210 0.525653420 C13 C 0.352328790 0.272966450 0.518757220 C14 C 0.298578610 0.231696160 0.718803860 C15 C 0.346334240 0.366426030 0.615980920 C16 C 0.316196700 0.383392820 0.550164020 C17 C 0.404603920 0.239118470 0.442731120 C18 C 0.298838180 0.331441980 0.513060210 C19 C 0.369332030 0.230345590 0.462806310 C20 C 0.313852440 0.273700130 0.657978200 C21 C 0.459417560 0.300357500 0.458547570 C22 C 0.333037090 0.334726700 0.793484210 C23 C 0.404142880 0.333373480 0.536191930 C24 C 0.369717770 0.324884490 0.555863730 C25 C 0.422223700 0.290620440 0.479236130 C26 C 0.456668590 0.204362000 0.366003800 C27 C 0.302925800 0.256137250 1.021871580 C28 C 0.235681210 0.514600790 0.373325160 C29 C 0.475119910 0.252844780 0.398851810 N1 N 0.285379660 0.199744250 0.882688480 N2 N 0.231858140 0.405492360 0.366388810 N3 N 0.422465500 0.197118800 0.386710130 H1 H 0.300957040 0.230784400 0.518995070 H2 H 0.273072840 0.162921830 0.855362470 H3 H 0.257617690 0.297962240 0.423807420 H4 H 0.219689000 0.368137280 0.340402700 H5 H 0.317851200 0.482495550 0.552491700 H6 H 0.285229790 0.191794980 0.690238690 H7 H 0.359716210 0.406430800 0.644588420 H8 H 0.355973520 0.190440570 0.434290410 H9 H 0.346099770 0.373901400 0.824993240 H10 H 0.418442950 0.372526870 0.563215940 H11 H 0.409806830 0.160300700 0.360665410 H12 H 0.502151840 0.257280870 0.381225520 H13 H 0.226033840 0.559133820 0.351790670 H14 H 0.303582750 0.261082360 1.099654520 H15 H 0.198378760 0.463243730 0.292857820 H16 H 0.274066510 0.172335900 1.022807700 H17 H 0.467887250 0.168619400 0.321577600 O1 O 0.334733410 0.347645940 0.998082930 O2 O 0.475239410 0.344953710 0.489734220 O3 O 0.279871520 0.558537850 0.468884730 #END data_TH1_01470 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 10.9834 _cell_length_b 15.1995 _cell_length_c 27.7612 _cell_angle_alpha 90.0 _cell_angle_beta 43.4083 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.599969710 0.310740070 0.191520900 C2 C 0.864781210 0.096832420 -0.041886840 C3 C 1.095114890 0.394074340 0.111986980 C4 C 0.598572750 0.272408970 0.101021860 C5 C 0.666124570 0.219077350 0.044326760 C6 C 1.163549800 0.570780760 0.111704990 C7 C 0.896611390 0.282346460 0.138788850 C8 C 1.268672240 0.418066400 0.083782160 C9 C 0.792601330 0.153476800 0.017875290 C10 C 0.967467890 0.458741890 0.138070890 C11 C 0.672010010 0.179818810 -0.041269100 C12 C 0.850977810 0.141752780 0.048808380 C13 C 0.532402550 0.242041830 0.246660810 C14 C 0.803317530 0.435239830 0.164702520 C15 C 0.833663780 0.189954430 0.143602880 C16 C 0.785199520 0.193745390 0.104144400 C17 C 0.325565100 0.172144340 0.359547760 C18 C 0.658223690 0.259383660 0.130208470 C19 C 0.367199050 0.240520110 0.315176690 C20 C 0.769577220 0.347935500 0.164830660 C21 C 0.408330300 0.033937230 0.380616630 C22 C 1.056749430 0.305406370 0.112819060 C23 C 0.618436030 0.109705680 0.264043660 C24 C 0.659306680 0.176392960 0.220662790 C25 C 0.450726350 0.106364930 0.334316860 C26 C 0.116360600 0.103238150 0.473025860 C27 C 1.291940120 0.511897930 0.085870370 C28 C 0.793728550 0.115626870 -0.069184580 C29 C 0.230550520 0.038012590 0.452085490 N1 N 1.005604290 0.545946820 0.137181460 N2 N 0.608957550 0.230475820 0.013767990 N3 N 0.160634960 0.168690740 0.428729900 H1 H 0.502012220 0.361375550 0.211605680 H2 H 0.914074840 0.592109210 0.155872300 H3 H 0.501002430 0.322855040 0.121042500 H4 H 0.518460480 0.277457360 0.032776470 H5 H 0.948436740 0.090703890 0.027231080 H6 H 0.705704600 0.485654130 0.184713730 H7 H 0.931483780 0.139400140 0.123544540 H8 H 0.269660520 0.290970290 0.335167410 H9 H 1.157784360 0.257209430 0.092369120 H10 H 0.711835680 0.058098120 0.246225200 H11 H 0.071282660 0.215826830 0.446672590 H12 H 0.191584260 -0.012848300 0.488387820 H13 H 0.841036280 0.076657580 -0.112734530 H14 H 1.415526650 0.533610620 0.066079780 H15 H 0.617692740 0.194725300 -0.060837930 H16 H 1.178431580 0.640733650 0.113685000 H17 H -0.016223810 0.107355060 0.525895000 O1 O 1.381708930 0.362656290 0.060790100 O2 O 0.515662020 -0.024009330 0.359612620 O3 O 0.975161280 0.039305030 -0.065713820 #END data_TH1_01471 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 10.6787 _cell_length_b 10.4491 _cell_length_c 26.4292 _cell_angle_alpha 90.0 _cell_angle_beta 65.7171 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.643315250 0.357463750 0.184539540 C2 C 0.941199460 -0.099081850 0.075587180 C3 C 0.652557240 0.565558820 0.042074150 C4 C 0.656929530 0.110174080 0.177899740 C5 C 0.732430970 0.001461520 0.150331560 C6 C 0.414112670 0.667422680 0.039385070 C7 C 0.762506610 0.447460710 0.091127630 C8 C 0.663374730 0.636220870 -0.008399190 C9 C 0.860645110 0.014857070 0.104980880 C10 C 0.525149810 0.550023280 0.087667820 C11 C 0.752237290 -0.227540690 0.141594530 C12 C 0.912687130 0.138475160 0.087441590 C13 C 0.747898150 0.428716960 0.199777720 C14 C 0.516098500 0.482853590 0.135322320 C15 C 0.880039800 0.384823860 0.100820740 C16 C 0.839138370 0.244687290 0.114296720 C17 C 0.833619160 0.539658540 0.258576370 C18 C 0.710513940 0.229897660 0.159786700 C19 C 0.725678470 0.475809880 0.251440080 C20 C 0.633924570 0.432553410 0.136629300 C21 C 1.076814840 0.622300030 0.220668790 C22 C 0.771145770 0.513053120 0.044651620 C23 C 0.981778720 0.505955770 0.161353420 C24 C 0.876544800 0.443618890 0.154310440 C25 C 0.962221950 0.555141280 0.213644170 C26 C 0.917336310 0.650534930 0.318203370 C27 C 0.533321570 0.685779730 -0.005839910 C28 C 0.876037200 -0.221343600 0.097756460 C29 C 1.043370480 0.668648130 0.276758850 N1 N 0.408623380 0.601797650 0.085009580 N2 N 0.681463850 -0.120312280 0.167489740 N3 N 0.814670520 0.588174540 0.309986150 H1 H 0.544078420 0.345994220 0.219632480 H2 H 0.317567310 0.590568070 0.117681250 H3 H 0.558076240 0.098792480 0.212855600 H4 H 0.589698800 -0.129672190 0.199946400 H5 H 1.011660840 0.145549380 0.052403320 H6 H 0.417273160 0.471404940 0.170287390 H7 H 0.979121540 0.396275550 0.065778020 H8 H 0.626815870 0.464376650 0.286385770 H9 H 0.867655030 0.526678040 0.008871070 H10 H 1.081958170 0.519449340 0.127605510 H11 H 0.722567200 0.576988490 0.342078400 H12 H 1.122467520 0.718390580 0.284574700 H13 H 0.929498490 -0.307935060 0.078150940 H14 H 0.534304530 0.738127710 -0.041304790 H15 H 0.702237770 -0.317474110 0.158642330 H16 H 0.316508150 0.703518370 0.042044930 H17 H 0.890594140 0.684273280 0.360127350 O1 O 0.773499720 0.650763000 -0.048583770 O2 O 1.189674780 0.636804170 0.182004940 O3 O 1.053154380 -0.089399080 0.035954290 #END data_TH1_01472 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 -x,-y,-z 4 +x,-y,1/2+z _cell_length_a 22.4772 _cell_length_b 10.1989 _cell_length_c 20.8229 _cell_angle_alpha 90.0 _cell_angle_beta 144.6668 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.843860190 0.237735410 0.218687200 C2 C 0.450518970 0.228237270 0.003654080 C3 C 0.945317480 0.627097700 0.358407890 C4 C 0.718359200 0.121063840 0.186054840 C5 C 0.621989190 0.122260510 0.132262110 C6 C 1.140074440 0.671652750 0.581509640 C7 C 0.818948660 0.475385690 0.205773580 C8 C 0.975181880 0.763884170 0.400943090 C9 C 0.552365670 0.225917250 0.060844430 C10 C 1.013415270 0.521884740 0.428672250 C11 C 0.501504980 0.019722250 0.097989430 C12 C 0.580227030 0.328657220 0.043757100 C13 C 0.812730480 0.251841950 0.120869620 C14 C 0.984290540 0.392568420 0.387441410 C15 C 0.716560940 0.430479990 0.087097170 C16 C 0.674252550 0.327655830 0.096191990 C17 C 0.809516620 0.200445450 0.005514640 C18 C 0.743456980 0.222965740 0.167698550 C19 C 0.845757130 0.174177080 0.099940550 C20 C 0.888070500 0.370613150 0.277219920 C21 C 0.701883610 0.333045180 -0.166216330 C22 C 0.847508430 0.601536790 0.246159470 C23 C 0.708270290 0.382037280 -0.042788390 C24 C 0.743564500 0.356548200 0.049335550 C25 C 0.740622730 0.304407720 -0.066390140 C26 C 0.807452530 0.147270840 -0.108814080 C27 C 1.078322810 0.777135280 0.518436910 C28 C 0.431079060 0.116350330 0.028351420 C29 C 0.741182560 0.245635650 -0.181250280 N1 N 1.109617150 0.547342980 0.539098970 N2 N 0.594367400 0.021305380 0.148937130 N3 N 0.841228810 0.124224650 -0.017917620 H1 H 0.897225250 0.156940560 0.273853140 H2 H 1.158220400 0.471912590 0.589225930 H3 H 0.771538830 0.040607120 0.241013540 H4 H 0.644306380 -0.052760350 0.200077780 H5 H 0.524931030 0.407009530 -0.011696590 H6 H 1.037420610 0.312059980 0.442360180 H7 H 0.663279600 0.511157690 0.032021560 H8 H 0.898918490 0.093712420 0.154910830 H9 H 0.796879710 0.684650140 0.194230580 H10 H 0.655211800 0.461323510 -0.099752150 H11 H 0.890528220 0.049888310 0.033646100 H12 H 0.715881650 0.261379120 -0.252406580 H13 H 0.358276460 0.112290530 -0.010693840 H14 H 1.104646390 0.874269780 0.554436480 H15 H 0.488430130 -0.064155190 0.117322930 H16 H 1.216916880 0.679570760 0.668919350 H17 H 0.837465970 0.081354460 -0.118612940 O1 O 0.916895530 0.856931900 0.341012740 O2 O 0.641814770 0.423260790 -0.229897470 O3 O 0.388769250 0.317751260 -0.058893470 #END data_TH1_01473 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,1/2+y,1/2-z 4 1/2-x,-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,1/2-y,1/2+z 8 1/2+x,+y,1/2-z _cell_length_a 32.2656 _cell_length_b 14.783 _cell_length_c 11.5918 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.861810610 0.085239420 0.185190260 C2 C 0.940099940 0.097875360 -0.264876030 C3 C 0.914982970 -0.162076310 0.315987550 C4 C 0.903898420 0.174553270 0.032805120 C5 C 0.922553380 0.175006230 -0.077190840 C6 C 0.952499170 -0.169293620 0.532408050 C7 C 0.879366230 -0.075706430 0.169506510 C8 C 0.932661440 -0.249629180 0.355582900 C9 C 0.920547840 0.098190100 -0.148711100 C10 C 0.917011470 -0.084250170 0.385703460 C11 C 0.961566960 0.253655350 -0.222756380 C12 C 0.899632640 0.020697210 -0.108940850 C13 C 0.817326960 0.058046700 0.156315330 C14 C 0.900138700 -0.001583720 0.347290890 C15 C 0.857664710 -0.057624600 0.054671200 C16 C 0.881408700 0.020131350 -0.001608300 C17 C 0.743033000 0.067582310 0.158218440 C18 C 0.883647890 0.097727480 0.069353780 C19 C 0.781935190 0.101573950 0.192732310 C20 C 0.881608170 0.001943650 0.240370850 C21 C 0.699483670 -0.046117150 0.050668840 C22 C 0.895849460 -0.156333150 0.207141800 C23 C 0.777054680 -0.052649160 0.051795970 C24 C 0.815049990 -0.019571890 0.085401640 C25 C 0.740332930 -0.009651330 0.087613730 C26 C 0.668671300 0.078397230 0.161310340 C27 C 0.951583100 -0.246569040 0.469686100 C28 C 0.960775940 0.182124980 -0.295736570 C29 C 0.663908830 0.004485840 0.093546640 N1 N 0.935861240 -0.090109510 0.492776150 N2 N 0.943165770 0.251160790 -0.116550900 N3 N 0.706842030 0.109749220 0.193342360 H1 H 0.863550280 0.145126110 0.239905220 H2 H 0.937277430 -0.034338900 0.542517750 H3 H 0.905625070 0.234189380 0.087334190 H4 H 0.944564520 0.306046530 -0.065229810 H5 H 0.898643960 -0.037327340 -0.166051130 H6 H 0.901864470 0.058085470 0.401761470 H7 H 0.855930660 -0.117423030 0.000042300 H8 H 0.783678810 0.161220580 0.247238500 H9 H 0.894788430 -0.217448450 0.155551450 H10 H 0.773925510 -0.111955660 -0.002505600 H11 H 0.708846980 0.165001960 0.243861040 H12 H 0.633285440 -0.018653470 0.069695800 H13 H 0.975629400 0.186196960 -0.379218140 H14 H 0.965020500 -0.308150940 0.503430550 H15 H 0.976766620 0.316790490 -0.244178670 H16 H 0.966416390 -0.165713850 0.617321290 H17 H 0.642616230 0.116849800 0.193978660 O1 O 0.931211810 -0.318229470 0.296057870 O2 O 0.696479170 -0.113386660 -0.010842300 O3 O 0.938702920 0.031568730 -0.328497090 #END data_TH1_01474 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 -x,-y,-z 4 +x,-y,1/2+z _cell_length_a 11.664 _cell_length_b 11.4238 _cell_length_c 48.2746 _cell_angle_alpha 90.0 _cell_angle_beta 34.185 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.723226560 0.614184270 0.968472520 C2 C 1.216306190 0.740318050 0.774731790 C3 C 0.618849570 0.957019880 1.024010770 C4 C 0.789730960 0.600508700 0.902394720 C5 C 0.913344020 0.633090110 0.855059400 C6 C 0.227510240 1.033372760 1.115840710 C7 C 0.839395070 0.805842110 0.961843750 C8 C 0.594172490 1.076275670 1.040825730 C9 C 1.084815840 0.705390320 0.824717290 C10 C 0.449184690 0.883745650 1.053579030 C11 C 0.984684170 0.624503530 0.791975870 C12 C 1.131467750 0.744879330 0.842268710 C13 C 0.879539550 0.560626430 0.956989420 C14 C 0.474375210 0.770812100 1.037266880 C15 C 1.039305140 0.747913220 0.913115490 C16 C 1.010989980 0.713172590 0.888458540 C17 C 1.022429620 0.416856550 0.959100060 C18 C 0.839234030 0.640515740 0.918556120 C19 C 0.863848680 0.453600350 0.973075650 C20 C 0.667734530 0.733135960 0.991899400 C21 C 1.362495910 0.450503270 0.914188620 C22 C 0.814518920 0.916038610 0.977825810 C23 C 1.205953180 0.597229760 0.913307430 C24 C 1.051320020 0.633237630 0.926913240 C25 C 1.194317950 0.488322090 0.929162500 C26 C 1.162676210 0.271699690 0.961716810 C27 C 0.384105220 1.108154280 1.089239960 C28 C 1.151561130 0.693734650 0.760975670 C29 C 1.331957240 0.336151740 0.933021980 N1 N 0.256813460 0.924318400 1.099011680 N2 N 0.867785920 0.594386910 0.837691830 N3 N 1.011390910 0.309730140 0.974651200 H1 H 0.590722430 0.558130070 0.991678730 H2 H 0.135628840 0.871740670 1.120108310 H3 H 0.657729490 0.544678910 0.925522330 H4 H 0.745014660 0.542667350 0.859465820 H5 H 1.264464720 0.800424610 0.818021160 H6 H 0.342435400 0.714947490 1.060369460 H7 H 1.171599640 0.803890370 0.889945730 H8 H 0.731837520 0.397790670 0.996193170 H9 H 0.941993130 0.974560750 0.955945650 H10 H 1.340249010 0.650197880 0.890301150 H11 H 0.888258930 0.258736470 0.996070670 H12 H 1.448983340 0.303650490 0.923429740 H13 H 1.240948500 0.716012410 0.725029200 H14 H 0.355970840 1.193885040 1.103567970 H15 H 0.934256230 0.589073000 0.782400670 H16 H 0.070474880 1.055504950 1.151869380 H17 H 1.137324830 0.186573530 0.976047420 O1 O 0.740180350 1.141487480 1.015579780 O2 O 1.513578540 0.511568750 0.888118440 O3 O 1.366414200 0.803318770 0.747729140 #END data_TH1_01475 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,-y,1/2-z 3 -x,1/2+y,1/2-z 4 1/2-x,1/2-y,+z 5 -x,-y,-z 6 1/2-x,+y,1/2+z 7 +x,1/2-y,1/2+z 8 1/2+x,1/2+y,-z _cell_length_a 28.5838 _cell_length_b 10.8872 _cell_length_c 19.3996 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.850769240 0.648750270 0.982071730 C2 C 0.852225530 0.839788930 1.261124670 C3 C 0.719665150 0.452571260 0.985300380 C4 C 0.859825260 0.833932970 1.064803540 C5 C 0.859912340 0.876895070 1.133369740 C6 C 0.652492200 0.486994980 0.882940380 C7 C 0.795481480 0.502054620 1.032751940 C8 C 0.675260650 0.381836960 0.989671860 C9 C 0.852210090 0.795547650 1.188605030 C10 C 0.727880710 0.535252090 0.930855190 C11 C 0.867864380 1.044394450 1.213333510 C12 C 0.844393430 0.670431190 1.174499380 C13 C 0.887111380 0.546019800 0.985199550 C14 C 0.770119320 0.601832450 0.927219600 C15 C 0.836438770 0.496507810 1.083244520 C16 C 0.844294200 0.628337230 1.107611380 C17 C 0.954734990 0.430305220 0.950879530 C18 C 0.852078290 0.710998810 1.052615100 C19 C 0.924247850 0.530530700 0.940825400 C20 C 0.803291870 0.584790130 0.977799260 C21 C 0.979313800 0.241199790 1.016519250 C22 C 0.754236100 0.437145790 1.036214790 C23 C 0.909140420 0.365500210 1.049894240 C24 C 0.879347440 0.463264540 1.040158030 C25 C 0.947398390 0.347227410 1.005406540 C26 C 1.022576320 0.315774000 0.915598390 C27 C 0.642399250 0.406124130 0.933866950 C28 C 0.860695340 0.971098170 1.268749060 C29 C 1.017502510 0.232592180 0.966972970 N1 N 0.693793360 0.550241680 0.880827020 N2 N 0.867583840 0.999977000 1.147409290 N3 N 0.992411390 0.412082190 0.907177320 H1 H 0.856774390 0.712570950 0.939660460 H2 H 0.699746010 0.609448980 0.841915680 H3 H 0.865803900 0.897472650 1.022543500 H4 H 0.873084620 1.058020770 1.107807590 H5 H 0.838571980 0.610179980 1.218150070 H6 H 0.776116120 0.665412930 0.884984420 H7 H 0.830438980 0.432785870 1.125591560 H8 H 0.930217720 0.594113080 0.898582900 H9 H 0.746845920 0.372810860 1.077447700 H10 H 0.904449010 0.299922710 1.091368230 H11 H 0.997594200 0.471639440 0.868195070 H12 H 1.041955270 0.157372420 0.972274020 H13 H 0.861126140 1.009008060 1.320277380 H14 H 0.609405130 0.357494890 0.934103670 H15 H 0.874216890 1.142127990 1.217981030 H16 H 0.628522950 0.506231630 0.841062410 H17 H 1.050721750 0.310884030 0.878312080 O1 O 0.667433970 0.309342490 1.036739790 O2 O 0.973500700 0.167733870 1.063745810 O3 O 0.845563910 0.770323170 1.309986190 #END data_TH1_01476 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 +x,-y,1/2+z 3 1/2+x,1/2+y,+z 4 1/2+x,1/2-y,1/2+z _cell_length_a 15.9375 _cell_length_b 16.7825 _cell_length_c 11.8894 _cell_angle_alpha 90.0 _cell_angle_beta 82.0826 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.382301860 1.294258650 0.059758980 C2 C 0.499918670 0.966897100 0.042687010 C3 C 0.301565510 1.312327350 -0.271026890 C4 C 0.380292240 1.154448130 0.152309990 C5 C 0.410328700 1.075333750 0.145088560 C6 C 0.141535030 1.370059970 -0.297900910 C7 C 0.404513580 1.278888020 -0.147343890 C8 C 0.277973430 1.316932620 -0.387581180 C9 C 0.467802280 1.050173270 0.051228870 C10 C 0.244735670 1.336468180 -0.175917230 C11 C 0.411646400 0.944010610 0.225773580 C12 C 0.494986620 1.105126230 -0.035579230 C13 C 0.464874780 1.341715050 0.046160420 C14 C 0.267782710 1.331853160 -0.065781510 C15 C 0.488498290 1.249249050 -0.114629700 C16 C 0.465735610 1.182364500 -0.028676810 C17 C 0.564174780 1.440366910 0.091240590 C18 C 0.408036700 1.206863190 0.066047150 C19 C 0.484815180 1.402442480 0.115729980 C20 C 0.346847660 1.303329570 -0.052553850 C21 C 0.706115480 1.456171780 -0.029498420 C22 C 0.381911590 1.283437790 -0.254774970 C23 C 0.600034400 1.354372220 -0.072342660 C24 C 0.522606620 1.317292590 -0.048574670 C25 C 0.622241600 1.416621250 -0.002829830 C26 C 0.662658400 1.539570930 0.137929240 C27 C 0.193143810 1.347841210 -0.392863380 C28 C 0.466921920 0.916001900 0.137923490 C29 C 0.721334070 1.519642380 0.048882250 N1 N 0.165709960 1.364870490 -0.192176660 N2 N 0.383673820 1.021115740 0.230372740 N3 N 0.586200550 1.501649640 0.159490240 H1 H 0.337781730 1.313125280 0.132859590 H2 H 0.125147450 1.382112440 -0.124002690 H3 H 0.335944440 1.173264700 0.225107100 H4 H 0.342544290 1.039246790 0.297450430 H5 H 0.539242190 1.083898580 -0.106697610 H6 H 0.223457940 1.350638810 0.007057230 H7 H 0.532945820 1.230408850 -0.187623960 H8 H 0.440453060 1.421224170 0.188532610 H9 H 0.424200950 1.265332350 -0.329717430 H10 H 0.646123690 1.337498030 -0.144104450 H11 H 0.544554320 1.518543960 0.226755080 H12 H 0.781254020 1.550781590 0.034068460 H13 H 0.487867260 0.854671590 0.136748450 H14 H 0.172170400 1.352658630 -0.475324040 H15 H 0.386459900 0.907103000 0.297265140 H16 H 0.078321420 1.393152170 -0.300145360 H17 H 0.672829480 1.586545680 0.197051250 O1 O 0.326620430 1.296155290 -0.471577800 O2 O 0.757599710 1.436348710 -0.111140050 O3 O 0.550026110 0.943804350 -0.038471240 #END data_TH1_01477 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,+y,1/2-z 4 1/2-x,1/2-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,-y,1/2+z 8 1/2+x,1/2+y,1/2-z _cell_length_a 22.6502 _cell_length_b 22.4897 _cell_length_c 11.1845 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.167262310 0.602052420 0.920181490 C2 C 0.221824550 0.684233520 1.399089910 C3 C 0.094716230 0.429512070 1.002696910 C4 C 0.159364430 0.683901460 1.082287610 C5 C 0.173512380 0.702312490 1.199341150 C6 C -0.013843110 0.393102590 0.910921350 C7 C 0.170514380 0.504644090 1.018544390 C8 C 0.072404090 0.369420090 1.034861210 C9 C 0.206633020 0.665294010 1.275478100 C10 C 0.062028710 0.467445770 0.927621820 C11 C 0.168001820 0.776264120 1.354253040 C12 C 0.225501640 0.609509290 1.233192970 C13 C 0.228123660 0.587277150 0.869370770 C14 C 0.083617700 0.524335160 0.897694380 C15 C 0.228530610 0.532793870 1.059136540 C16 C 0.211732480 0.591465480 1.118977460 C17 C 0.307977170 0.589170530 0.728187590 C18 C 0.178446270 0.629071300 1.043427670 C19 C 0.250719250 0.607037330 0.762197160 C20 C 0.137250090 0.542299080 0.943055130 C21 C 0.402046520 0.532577410 0.767578030 C22 C 0.149374960 0.449133140 1.047654070 C23 C 0.317315690 0.532257670 0.911486220 C24 C 0.261438500 0.549647790 0.944822230 C25 C 0.341616750 0.551712380 0.802498740 C26 C 0.387390760 0.591675660 0.585552270 C27 C 0.015360240 0.354477940 0.982582480 C28 C 0.199673350 0.742844250 1.431940000 C29 C 0.422034760 0.555748620 0.652811140 N1 N 0.008252590 0.448014450 0.883519060 N2 N 0.154992760 0.757179960 1.241211900 N3 N 0.332005330 0.608240460 0.620978800 H1 H 0.141576540 0.631084280 0.861934270 H2 H -0.015061950 0.475229940 0.829814770 H3 H 0.133778880 0.712804850 1.024241090 H4 H 0.131296230 0.783593970 1.186583230 H5 H 0.250915150 0.582055400 1.293998100 H6 H 0.058047940 0.553268320 0.839679190 H7 H 0.254173440 0.503804110 1.117299430 H8 H 0.225121120 0.635951720 0.704195550 H9 H 0.173465840 0.418878710 1.105207200 H10 H 0.344332040 0.503453760 0.966672580 H11 H 0.307856640 0.635040360 0.567945310 H12 H 0.465667070 0.543431050 0.622317410 H13 H 0.209241380 0.759186500 1.520798380 H14 H -0.003290880 0.311341610 1.002605370 H15 H 0.151188270 0.819904830 1.377044340 H16 H -0.056256390 0.382789960 0.871276200 H17 H 0.401479900 0.609319450 0.500074450 O1 O 0.100238480 0.335699550 1.100206170 O2 O 0.432067030 0.499921050 0.831114060 O3 O 0.250641540 0.652591190 1.466845950 #END data_TH1_01478 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,1/2+z 3 1/2-x,1/2+y,1/2+z 4 1/2+x,1/2-y,+z _cell_length_a 13.4414 _cell_length_b 12.0807 _cell_length_c 17.2673 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.360366090 0.848884430 0.466290400 C2 C 0.440818110 0.591992960 0.189557160 C3 C 0.195305870 1.119427680 0.365902290 C4 C 0.355995730 0.660392730 0.394913780 C5 C 0.376630200 0.600751370 0.326584800 C6 C 0.011852660 1.184950710 0.425619310 C7 C 0.337638570 0.997619030 0.371253290 C8 C 0.142529210 1.213393160 0.328396930 C9 C 0.418724290 0.654029460 0.261922790 C10 C 0.154076680 1.064342040 0.430158980 C11 C 0.374874330 0.428630390 0.256622240 C12 C 0.440012870 0.767907800 0.266331880 C13 C 0.461419480 0.900786420 0.484196740 C14 C 0.204784700 0.975348150 0.465275470 C15 C 0.438171090 0.949308650 0.347578580 C16 C 0.419920210 0.826251310 0.332971890 C17 C 0.603376190 0.950068760 0.561275650 C18 C 0.377648480 0.771744890 0.397494690 C19 C 0.510046340 0.897707960 0.554357370 C20 C 0.295410820 0.943014320 0.435752350 C21 C 0.744722610 1.060210400 0.504124740 C22 C 0.288042430 1.084464890 0.337055510 C23 C 0.594838110 1.006419780 0.426581080 C24 C 0.503739520 0.955365700 0.419722870 C25 C 0.646345120 1.004702270 0.497523000 C26 C 0.744827920 0.998542540 0.639528430 C27 C 0.047331110 1.241409850 0.363734340 C28 C 0.415280520 0.474814480 0.192439640 C29 C 0.790245940 1.052462660 0.580539760 N1 N 0.062800890 1.098933400 0.458416480 N2 N 0.355739090 0.488681900 0.322068390 N3 N 0.654233250 0.948524630 0.631019240 H1 H 0.327746290 0.806787800 0.516052540 H2 H 0.033439670 1.059400440 0.504399830 H3 H 0.323501340 0.618494150 0.444493030 H4 H 0.325615660 0.450729890 0.368403630 H5 H 0.472383110 0.806490230 0.215562760 H6 H 0.172321470 0.933391950 0.514843300 H7 H 0.470734110 0.991343010 0.297889310 H8 H 0.477530810 0.855775740 0.603914280 H9 H 0.317770810 1.128579610 0.287527950 H10 H 0.629911040 1.049169170 0.378610640 H11 H 0.623347920 0.909385570 0.676560440 H12 H 0.861939510 1.091224570 0.589099960 H13 H 0.429531750 0.425089410 0.141548060 H14 H 0.005245810 1.309095300 0.339085460 H15 H 0.355427840 0.341739920 0.259849330 H16 H -0.058700590 1.204562370 0.452648690 H17 H 0.777492720 0.991919730 0.696686950 O1 O 0.177228140 1.262461050 0.272313020 O2 O 0.783413320 1.108303430 0.449222650 O3 O 0.477479480 0.636956290 0.132553090 #END data_TH1_01479 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 44.6869 _cell_length_b 8.1526 _cell_length_c 61.5218 _cell_angle_alpha 90.0 _cell_angle_beta 165.9577 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.168982020 1.070436860 0.315841130 C2 C -0.142123420 1.648962450 0.098182520 C3 C 0.431368570 1.201592610 0.550493100 C4 C -0.049496460 1.197536870 0.164310190 C5 C -0.122029100 1.341063020 0.113524990 C6 C 0.487335500 0.988226340 0.623933320 C7 C 0.316824300 1.258772330 0.436969970 C8 C 0.522745450 1.254867940 0.631466020 C9 C -0.066582920 1.496748560 0.151088370 C10 C 0.373987830 1.047054820 0.511378780 C11 C -0.321897590 1.467894300 -0.025134690 C12 C 0.062534070 1.507399630 0.240232540 C13 C 0.242302710 1.092580280 0.346507290 C14 C 0.287486530 0.997795950 0.434606430 C15 C 0.273727020 1.356723580 0.386842700 C16 C 0.133472720 1.367450670 0.289900580 C17 C 0.326449720 1.018180360 0.371067990 C18 C 0.076628090 1.211861460 0.251369110 C19 C 0.255187090 0.978180040 0.339276110 C20 C 0.259873850 1.103247290 0.398354490 C21 C 0.459004050 1.216180210 0.443389790 C22 C 0.401232610 1.306639820 0.511902320 C23 C 0.368754030 1.286932280 0.416081040 C24 C 0.299241040 1.248102760 0.385092380 C25 C 0.383635230 1.172612980 0.409631210 C26 C 0.409799980 0.941104560 0.395045500 C27 C 0.545789340 1.135028260 0.664807690 C28 C -0.274438440 1.621214010 0.006922150 C29 C 0.467189410 1.087275560 0.432806970 N1 N 0.403828190 0.943944680 0.549504520 N2 N -0.249111870 1.330967710 0.025788670 N3 N 0.341268400 0.905920530 0.364818740 H1 H 0.125073460 0.950427160 0.286078660 H2 H 0.362660400 0.833423370 0.521407280 H3 H -0.093195080 1.077974270 0.134691320 H4 H -0.288588760 1.219444650 -0.000951440 H5 H 0.102391820 1.629041200 0.267191360 H6 H 0.243726910 0.878268870 0.404937710 H7 H 0.317569370 1.476552680 0.416562080 H8 H 0.211445400 0.858648360 0.309632340 H9 H 0.447012240 1.424769270 0.543607450 H10 H 0.413961190 1.404722910 0.446112260 H11 H 0.300269130 0.795492390 0.337202510 H12 H 0.520771500 1.111408860 0.456084510 H13 H -0.334463090 1.727138200 -0.035039090 H14 H 0.611392920 1.166483800 0.723605210 H15 H -0.419929100 1.444865140 -0.092740310 H16 H 0.503259420 0.897649380 0.647725620 H17 H 0.414823470 0.843880360 0.386618320 O1 O 0.573746010 1.389128760 0.666541630 O2 O 0.509629180 1.350153490 0.477251400 O3 O -0.095516030 1.785828310 0.129736450 #END data_TH1_01480 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,+z 3 1/4-x,1/4+y,1/4+z 4 1/4+x,1/4-y,1/4+z 5 +x,1/2+y,1/2+z 6 -x,1/2-y,1/2+z 7 1/4-x,3/4+y,3/4+z 8 1/4+x,3/4-y,3/4+z 9 1/2+x,+y,1/2+z 10 1/2-x,-y,1/2+z 11 3/4-x,1/4+y,3/4+z 12 3/4+x,1/4-y,3/4+z 13 1/2+x,1/2+y,+z 14 1/2-x,1/2-y,+z 15 3/4-x,3/4+y,1/4+z 16 3/4+x,3/4-y,1/4+z _cell_length_a 38.6728 _cell_length_b 19.8333 _cell_length_c 14.726 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.482403120 0.749059740 0.376558570 C2 C 0.356001010 0.796198950 0.578736580 C3 C 0.455598030 0.562825730 0.242599380 C4 C 0.432409700 0.829416550 0.421070580 C5 C 0.401737340 0.838942100 0.471220070 C6 C 0.463865760 0.546779250 0.055802540 C7 C 0.460664990 0.632895920 0.376089760 C8 C 0.445830370 0.497230380 0.200959400 C9 C 0.388323830 0.786740160 0.525546720 C10 C 0.468749350 0.615896820 0.189369790 C11 C 0.354523850 0.910656460 0.515580450 C12 C 0.405958740 0.724735620 0.529189370 C13 C 0.507638270 0.726470490 0.450342330 C14 C 0.477933180 0.677881780 0.229577930 C15 C 0.458147690 0.651765820 0.476449150 C16 C 0.435897470 0.715347110 0.480286660 C17 C 0.560215270 0.726013030 0.537100820 C18 C 0.449091970 0.768186000 0.425999700 C19 C 0.540076170 0.752696820 0.465832700 C20 C 0.473844220 0.685781480 0.321860490 C21 C 0.568416180 0.644828850 0.667026430 C22 C 0.451716480 0.572431670 0.336729510 C23 C 0.514168490 0.647629530 0.574174720 C24 C 0.494476940 0.673608030 0.504643910 C25 C 0.547415570 0.673372460 0.591679320 C26 C 0.613085910 0.726415070 0.623076690 C27 C 0.451085320 0.493759080 0.103065330 C28 C 0.340256780 0.862579190 0.569086720 C29 C 0.602325960 0.675835590 0.678035000 N1 N 0.472539110 0.606295110 0.096752900 N2 N 0.384321800 0.899900070 0.467752850 N3 N 0.592944450 0.751240850 0.554481560 H1 H 0.492569940 0.789844030 0.334681630 H2 H 0.481954670 0.644336890 0.058795960 H3 H 0.442544910 0.870026760 0.379347370 H4 H 0.393964980 0.937180740 0.428832440 H5 H 0.394963480 0.685562000 0.571630460 H6 H 0.488061050 0.718520230 0.187892180 H7 H 0.447994590 0.611041600 0.518257140 H8 H 0.550196300 0.793318000 0.424103630 H9 H 0.441524730 0.530598290 0.375816990 H10 H 0.505063090 0.607108480 0.617400200 H11 H 0.602051470 0.788906510 0.515343370 H12 H 0.618868860 0.657283480 0.731723600 H13 H 0.316653970 0.872633140 0.606083500 H14 H 0.444461900 0.447327760 0.068699640 H15 H 0.343204750 0.960257680 0.507578290 H16 H 0.467947140 0.545142350 -0.016934850 H17 H 0.638184820 0.750068070 0.630219070 O1 O 0.434311330 0.450355640 0.246206830 O2 O 0.557720980 0.598915780 0.715352300 O3 O 0.343886480 0.751297930 0.626473780 #END data_TH1_01481 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 51.4463 _cell_length_b 11.0635 _cell_length_c 22.8083 _cell_angle_alpha 90.0 _cell_angle_beta 33.3414 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.104066360 0.716036750 0.435780090 C2 C 0.159785420 0.249000390 0.423305760 C3 C 0.043431380 0.604453760 0.385138880 C4 C 0.103211760 0.561730660 0.522775050 C5 C 0.117437300 0.447460990 0.516906210 C6 C -0.046202840 0.681226270 0.519377870 C7 C 0.106262770 0.605468230 0.338484100 C8 C 0.024747020 0.562447090 0.362910990 C9 C 0.144574950 0.369706960 0.430361030 C10 C 0.016685360 0.681293390 0.471861560 C11 C 0.118141300 0.299699830 0.592908620 C12 C 0.157366210 0.407548060 0.349527760 C13 C 0.151289100 0.771806400 0.328717010 C14 C 0.034757430 0.720583170 0.492180870 C15 C 0.154207800 0.574010880 0.274975190 C16 C 0.143512160 0.519041330 0.355125090 C17 C 0.212226750 0.922651830 0.208993510 C18 C 0.116269260 0.596257320 0.442468750 C19 C 0.167611600 0.884564430 0.313584140 C20 C 0.079039900 0.682631460 0.425839360 C21 C 0.286829950 0.885922040 0.010601260 C22 C 0.088567870 0.567216140 0.318771470 C23 C 0.222089630 0.732011850 0.139284290 C24 C 0.178552240 0.694689640 0.241308260 C25 C 0.239729990 0.846738880 0.121257250 C26 C 0.272797770 1.074988850 0.090536800 C27 C -0.022331340 0.607380460 0.437415850 C28 C 0.144243730 0.220667520 0.511948400 C29 C 0.300995180 1.006473250 0.002764360 N1 N -0.027722800 0.717784900 0.537036890 N2 N 0.104893210 0.409963070 0.596347540 N3 N 0.229676430 1.035511260 0.191007030 H1 H 0.083045420 0.775570860 0.503191450 H2 H -0.046798790 0.772768210 0.599042950 H3 H 0.082271880 0.621057420 0.589909470 H4 H 0.085472230 0.465741300 0.658202250 H5 H 0.178262880 0.345598350 0.283984800 H6 H 0.013831590 0.779883610 0.559318480 H7 H 0.175193720 0.514562350 0.207670330 H8 H 0.146662900 0.943845940 0.380747730 H9 H 0.108268260 0.508067460 0.252681230 H10 H 0.244116100 0.675728890 0.070069730 H11 H 0.209937060 1.089681310 0.253902120 H12 H 0.334930350 1.040267090 -0.075671420 H13 H 0.154165440 0.134086240 0.511514440 H14 H -0.037914220 0.580041610 0.425554180 H15 H 0.106278350 0.280251690 0.659422500 H16 H -0.081202630 0.715512410 0.575528640 H17 H 0.282719710 1.164738230 0.086291090 O1 O 0.047515820 0.495416960 0.287720030 O2 O 0.311335610 0.821071630 -0.066942470 O3 O 0.183442770 0.179893970 0.348519220 #END data_TH1_01482 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,1/2+z 3 1/2-x,+y,1/2+z 4 1/2+x,-y,+z _cell_length_a 23.326 _cell_length_b 11.4718 _cell_length_c 16.4289 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.202088340 0.374988210 0.655208180 C2 C 0.090273450 0.202054560 0.946457760 C3 C 0.365767900 0.473517500 0.756228180 C4 C 0.145569190 0.210984170 0.727990610 C5 C 0.118822520 0.171978950 0.799975950 C6 C 0.468371890 0.399383940 0.686324600 C7 C 0.262225790 0.475611080 0.755494850 C8 C 0.420618950 0.510849920 0.794279690 C9 C 0.118348580 0.242255830 0.870197810 C10 C 0.365282210 0.402340280 0.686450380 C11 C 0.066315880 0.023517800 0.871555230 C12 C 0.144987190 0.352257640 0.867658000 C13 C 0.172454530 0.492059320 0.641304190 C14 C 0.313015190 0.367478640 0.650867830 C15 C 0.201814960 0.506551330 0.784176720 C16 C 0.171114720 0.390467770 0.797455170 C17 C 0.122012870 0.640338390 0.567036490 C18 C 0.171280000 0.319035880 0.727359120 C19 C 0.147733630 0.529177660 0.569737030 C20 C 0.262340320 0.404127920 0.685424630 C21 C 0.094559370 0.829817820 0.634237150 C22 C 0.313280290 0.509555120 0.790139090 C23 C 0.147163510 0.672054230 0.708604620 C24 C 0.172289450 0.563589660 0.711351720 C25 C 0.121553600 0.712428920 0.636355640 C26 C 0.071513090 0.787660050 0.491506760 C27 C 0.471844320 0.467706180 0.753379640 C28 C 0.064328060 0.086730600 0.941128350 C29 C 0.069600400 0.861237950 0.555924500 N1 N 0.417003620 0.367010070 0.653217030 N2 N 0.092584470 0.063755620 0.802664130 N3 N 0.096781990 0.680309460 0.496018870 H1 H 0.202205160 0.319834980 0.601146370 H2 H 0.416555190 0.316084260 0.603287660 H3 H 0.145696940 0.156073540 0.674128180 H4 H 0.092978030 0.013612960 0.752348870 H5 H 0.143884930 0.404253160 0.922729730 H6 H 0.313110680 0.312541990 0.597018140 H7 H 0.201702190 0.561616770 0.838158970 H8 H 0.147860730 0.474222430 0.515896780 H9 H 0.315112690 0.564310120 0.843850870 H10 H 0.146100280 0.729635140 0.760898530 H11 H 0.097160710 0.628581670 0.446491890 H12 H 0.049296840 0.945631240 0.550428700 H13 H 0.043218360 0.052478600 0.994640540 H14 H 0.513140790 0.491817290 0.778129490 H15 H 0.047281280 -0.062293910 0.866437790 H16 H 0.505947460 0.366509610 0.655119250 H17 H 0.053207600 0.809476420 0.432860560 O1 O 0.421941580 0.572865360 0.855137200 O2 O 0.093733170 0.893982310 0.694016390 O3 O 0.089417660 0.262024420 1.008323350 #END data_TH1_01483 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,1/2-z 3 -x,1/2+y,-z 4 1/2-x,-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,1/2+z 7 +x,1/2-y,+z 8 1/2+x,+y,1/2-z _cell_length_a 11.0371 _cell_length_b 42.302 _cell_length_c 20.3247 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.823657000 0.549094250 0.177326710 C2 C 0.644798630 0.677754700 0.194011130 C3 C 0.963528750 0.549764620 -0.020857180 C4 C 0.815530420 0.602457860 0.239635710 C5 C 0.770200430 0.633600810 0.241956460 C6 C 1.197693220 0.529115080 -0.049016020 C7 C 0.805600300 0.559333000 0.058962150 C8 C 1.005764540 0.550648440 -0.090308060 C9 C 0.693167390 0.644958620 0.192087690 C10 C 1.039514530 0.538777170 0.029837660 C11 C 0.758387470 0.683824740 0.297026260 C12 C 0.661872790 0.624784440 0.139724030 C13 C 0.707272080 0.529775870 0.171145700 C14 C 0.998510220 0.538038580 0.095522370 C15 C 0.681435000 0.569515260 0.084532660 C16 C 0.706032780 0.594382390 0.137376410 C17 C 0.564391840 0.488796010 0.196929440 C18 C 0.783308390 0.583270350 0.187776060 C19 C 0.675703580 0.504081020 0.209047400 C20 C 0.882821940 0.548241830 0.109405620 C21 C 0.368959440 0.483664920 0.133652390 C22 C 0.845773330 0.560035670 -0.005119240 C23 C 0.521344030 0.525911080 0.108981900 C24 C 0.629952330 0.540857660 0.120736760 C25 C 0.486565630 0.499592640 0.146884810 C26 C 0.422592980 0.447571940 0.223569840 C27 C 1.129277070 0.539391920 -0.100035890 C28 C 0.684007330 0.696204200 0.250706350 C29 C 0.343665190 0.456746240 0.176250060 N1 N 1.155353500 0.528685670 0.014199280 N2 N 0.800862920 0.653511190 0.293417870 N3 N 0.529931030 0.462888360 0.234145970 H1 H 0.883280350 0.540534410 0.216224090 H2 H 1.209568900 0.520832740 0.050550510 H3 H 0.874925180 0.593922500 0.278369160 H4 H 0.856000090 0.645335500 0.329044750 H5 H 0.602415030 0.634238920 0.102109990 H6 H 1.057867880 0.529514330 0.134283240 H7 H 0.621909630 0.578063140 0.045691500 H8 H 0.735117430 0.495559470 0.247785400 H9 H 0.789514930 0.568355970 -0.045260550 H10 H 0.459433380 0.533638610 0.070830090 H11 H 0.585758650 0.455203120 0.269928400 H12 H 0.259445800 0.444136870 0.169087510 H13 H 0.651926900 0.720276580 0.254948690 H14 H 1.165374860 0.539443730 -0.149507280 H15 H 0.788462810 0.697165060 0.339483120 H16 H 1.289616840 0.520667500 -0.055283940 H17 H 0.405367730 0.427636870 0.255682590 O1 O 0.940895950 0.560152970 -0.135199300 O2 O 0.299873120 0.492713450 0.090232920 O3 O 0.577553940 0.688100250 0.150995650 #END data_TH1_01484 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 +z,+x,+y 3 +y,+z,+x 4 -x,-y,-z 5 -z,-x,-y 6 -y,-z,-x _cell_length_a 18.2458 _cell_length_b 18.2458 _cell_length_c 18.2458 _cell_angle_alpha 109.2133 _cell_angle_beta 109.2133 _cell_angle_gamma 109.2133 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.328747570 0.881706160 0.363484600 C2 C -0.013409470 0.867909880 0.221900250 C3 C 0.309633210 0.714407830 0.119347130 C4 C 0.237974820 0.964798890 0.354122110 C5 C 0.153573210 0.958709880 0.318317820 C6 C 0.444630780 0.769972180 0.077662000 C7 C 0.252035110 0.744176520 0.220986730 C8 C 0.298593160 0.653267880 0.034024980 C9 C 0.075958120 0.875161440 0.260066880 C10 C 0.386340230 0.798580840 0.178142090 C11 C 0.064884530 1.031222950 0.306304680 C12 C 0.083671670 0.797551420 0.237935450 C13 C 0.315727670 0.822417690 0.406019270 C14 C 0.396112050 0.856011700 0.258879730 C15 C 0.186313480 0.726473570 0.255957640 C16 C 0.165992310 0.803366480 0.272813680 C17 C 0.349333780 0.782033350 0.520722670 C18 C 0.243409800 0.887684360 0.331240800 C19 C 0.370968140 0.844769180 0.491634160 C20 C 0.329402550 0.828528540 0.279440610 C21 C 0.248984090 0.631100220 0.493184240 C22 C 0.242613930 0.688209840 0.142216490 C23 C 0.217338090 0.676918060 0.376141460 C24 C 0.238350620 0.738062580 0.347634750 C25 C 0.272478730 0.697800450 0.463253840 C26 C 0.384270070 0.742972810 0.636542620 C27 C 0.372611950 0.688241990 0.018228660 C28 C -0.012293670 0.953042540 0.249974280 C29 C 0.311427020 0.660881220 0.584687410 N1 N 0.452180230 0.824179730 0.155453920 N2 N 0.145775720 1.034970820 0.339959540 N3 N 0.403476970 0.802393020 0.606410760 H1 H 0.388455540 0.946779290 0.408556180 H2 H 0.507010670 0.884436320 0.197623010 H3 H 0.297465480 1.029603320 0.399017000 H4 H 0.201399770 1.094681800 0.381648020 H5 H 0.022669870 0.734260970 0.192916650 H6 H 0.455574010 0.920835590 0.303794840 H7 H 0.126696140 0.661499330 0.210948510 H8 H 0.430439960 0.909590540 0.536510100 H9 H 0.184390560 0.623006490 0.095535820 H10 H 0.158671300 0.611520330 0.333535390 H11 H 0.458436270 0.862703170 0.647418230 H12 H 0.298053620 0.615360370 0.610462310 H13 H -0.075255700 0.952277210 0.224474190 H14 H 0.368602680 0.646917820 -0.042750880 H15 H 0.067032950 1.095116850 0.327910620 H16 H 0.500254040 0.797075850 0.067080970 H17 H 0.431401360 0.766267840 0.704664530 O1 O 0.232202760 0.579629120 -0.018131470 O2 O 0.182286400 0.557297850 0.444074520 O3 O -0.081861100 0.795690050 0.170978680 #END data_TH1_01485 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,-y,1/2-z 3 -x,1/2+y,1/2-z 4 1/2-x,1/2-y,+z 5 -x,-y,-z 6 1/2-x,+y,1/2+z 7 +x,1/2-y,1/2+z 8 1/2+x,1/2+y,-z _cell_length_a 10.6176 _cell_length_b 27.7441 _cell_length_c 21.8259 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.256023340 0.991468600 0.720212860 C2 C 0.597346320 1.140668800 0.636162070 C3 C 0.520295320 0.875326720 0.747430670 C4 C 0.340216920 1.078773680 0.729543890 C5 C 0.424617220 1.114099120 0.707834460 C6 C 0.527614170 0.823483150 0.856773060 C7 C 0.428200820 0.938861970 0.686463200 C8 C 0.613839770 0.835737160 0.753631410 C9 C 0.507928510 1.103706320 0.659444990 C10 C 0.436939540 0.886606430 0.795479590 C11 C 0.507573200 1.194620860 0.713813340 C12 C 0.505937850 1.057479140 0.632927870 C13 C 0.187559450 0.976918190 0.661496980 C14 C 0.348601440 0.924218580 0.789093890 C15 C 0.409060740 0.971344310 0.630719330 C16 C 0.423631450 1.022956020 0.654058460 C17 C 0.010761000 0.959946490 0.596360540 C18 C 0.340453590 1.033863580 0.702680150 C19 C 0.059049900 0.974047600 0.653808930 C20 C 0.345024550 0.949817700 0.735067610 C21 C 0.042642840 0.934044900 0.486754630 C22 C 0.514354260 0.902138450 0.692776500 C23 C 0.223351680 0.952224540 0.556812670 C24 C 0.270650560 0.965978570 0.612851480 C25 C 0.092470780 0.948955250 0.547540960 C26 C -0.167653570 0.943121130 0.531935960 C27 C 0.610364480 0.810801290 0.812381680 C28 C 0.590055780 1.186980950 0.667481620 C29 C -0.094326320 0.932066870 0.483139970 N1 N 0.443011800 0.860158680 0.849211400 N2 N 0.426812710 1.159619450 0.733849260 N3 N -0.117995880 0.956692450 0.587102640 H1 H 0.191874890 0.999904050 0.757730080 H2 H 0.383277420 0.868291070 0.883531960 H3 H 0.276307220 1.087160500 0.766914120 H4 H 0.367123910 1.166975920 0.768470190 H5 H 0.571253060 1.050615750 0.595766010 H6 H 0.284686370 0.932633830 0.826451660 H7 H 0.473119490 0.962920650 0.593262170 H8 H -0.004820680 0.982449300 0.691189570 H9 H 0.579801530 0.892560870 0.656654240 H10 H 0.283732440 0.943522190 0.518321970 H11 H -0.176287660 0.964573120 0.622098500 H12 H -0.136458060 0.921444580 0.440091550 H13 H 0.652763650 1.215407440 0.652673220 H14 H 0.676163030 0.781613460 0.819757920 H15 H 0.500784150 1.228780270 0.737616780 H16 H 0.523634060 0.805380950 0.900701820 H17 H -0.269549130 0.941859090 0.530120480 O1 O 0.687339040 0.825358930 0.712273510 O2 O 0.112335730 0.924299250 0.443626640 O3 O 0.670745000 1.132304390 0.594031810 #END data_TH1_01486 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 +z,+x,+y 3 +y,+z,+x 4 -x,-y,-z 5 -z,-x,-y 6 -y,-z,-x _cell_length_a 18.0455 _cell_length_b 18.0455 _cell_length_c 18.0455 _cell_angle_alpha 111.28 _cell_angle_beta 111.28 _cell_angle_gamma 111.28 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.195082700 0.794365730 0.818940460 C2 C 0.480724750 0.908701750 1.195184650 C3 C -0.066258440 0.609105310 0.783108810 C4 C 0.346606660 0.930522730 0.993887370 C5 C 0.414718150 0.955450720 1.084374300 C6 C -0.217656140 0.632315730 0.732687510 C7 C 0.093175640 0.660240290 0.819041050 C8 C -0.154238070 0.542606860 0.771963890 C9 C 0.409303840 0.883288540 1.100073020 C10 C -0.058998220 0.682332980 0.768643030 C11 C 0.555157870 1.077906320 1.247816860 C12 C 0.334834750 0.785659790 1.024106180 C13 C 0.203193640 0.722806200 0.750209060 C14 C 0.024767000 0.744974220 0.779391910 C15 C 0.183473410 0.659609080 0.846099360 C16 C 0.268292280 0.761195570 0.935744490 C17 C 0.221535230 0.653445840 0.622236220 C18 C 0.274554130 0.834371780 0.920933810 C19 C 0.215367080 0.725348390 0.679922110 C20 C 0.099536690 0.733475050 0.804299570 C21 C 0.221777610 0.503906410 0.575755540 C22 C 0.011362320 0.599165450 0.808514200 C23 C 0.202931930 0.579451910 0.708556760 C24 C 0.196891990 0.649566640 0.764923140 C25 C 0.215369140 0.580113200 0.636144010 C26 C 0.239986360 0.585180680 0.493827170 C27 C -0.229260690 0.560479550 0.745538440 C28 C 0.554050740 1.012124740 1.267668520 C29 C 0.234596880 0.512713300 0.503449540 N1 N -0.135501470 0.691940560 0.743649640 N2 N 0.488069650 1.051467110 1.159276450 N3 N 0.233764760 0.653905780 0.550912510 H1 H 0.199946840 0.850855640 0.807557230 H2 H -0.130151780 0.744385910 0.733332600 H3 H 0.351423630 0.986768340 0.982519110 H4 H 0.491802520 1.102981870 1.147884580 H5 H 0.332646780 0.731840980 1.038505140 H6 H 0.029644310 0.801252960 0.768060850 H7 H 0.178612390 0.603205420 0.857468280 H8 H 0.220202970 0.781622940 0.668597970 H9 H 0.003527040 0.542083950 0.819137430 H10 H 0.198438650 0.522031020 0.717444220 H11 H 0.238157670 0.706444710 0.541086110 H12 H 0.239757070 0.459414280 0.457162760 H13 H 0.608144940 1.035328970 1.338449890 H14 H -0.295129800 0.514506200 0.736340710 H15 H 0.609057600 1.155024270 1.300725150 H16 H -0.272575860 0.646684220 0.713050330 H17 H 0.249499310 0.592900480 0.440538730 O1 O -0.161942590 0.478332390 0.784289200 O2 O 0.216532210 0.439346800 0.586741400 O3 O 0.477211090 0.846847400 1.210309900 #END data_TH1_01487 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,+z 3 1/4-x,1/4+y,1/4+z 4 1/4+x,1/4-y,1/4+z 5 +x,1/2+y,1/2+z 6 -x,1/2-y,1/2+z 7 1/4-x,3/4+y,3/4+z 8 1/4+x,3/4-y,3/4+z 9 1/2+x,+y,1/2+z 10 1/2-x,-y,1/2+z 11 3/4-x,1/4+y,3/4+z 12 3/4+x,1/4-y,3/4+z 13 1/2+x,1/2+y,+z 14 1/2-x,1/2-y,+z 15 3/4-x,3/4+y,1/4+z 16 3/4+x,3/4-y,1/4+z _cell_length_a 36.5796 _cell_length_b 24.5813 _cell_length_c 11.6605 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.529007780 0.110798620 0.430959760 C2 C 0.498059740 0.331299470 0.283071850 C3 C 0.557114130 0.038468260 0.105626050 C4 C 0.539517170 0.214389970 0.454547740 C5 C 0.531305650 0.267386040 0.416116150 C6 C 0.621255600 -0.021282630 0.077439250 C7 C 0.517278780 0.091060210 0.228098910 C8 C 0.565059250 0.014674770 -0.008942780 C9 C 0.506930030 0.275603380 0.324340900 C10 C 0.581295710 0.031172400 0.198248140 C11 C 0.539719400 0.364091920 0.432832310 C12 C 0.490811860 0.230129610 0.271253940 C13 C 0.490942840 0.087940920 0.455096270 C14 C 0.573483360 0.053911940 0.306522480 C15 C 0.483865940 0.124885810 0.261148300 C16 C 0.498795290 0.178375860 0.308645030 C17 C 0.443670290 0.043387490 0.562794130 C18 C 0.523318890 0.170689920 0.400903500 C19 C 0.479978340 0.062211890 0.554200610 C20 C 0.541792740 0.083424930 0.320400450 C21 C 0.380601960 0.031058550 0.479660940 C22 C 0.524947780 0.068834250 0.122483840 C23 C 0.430973700 0.077183340 0.371410440 C24 C 0.466400590 0.095580200 0.362868670 C25 C 0.418956260 0.050735970 0.471584890 C26 C 0.396736760 -0.001364550 0.672152060 C27 C 0.599180210 -0.015801800 -0.015096890 C28 C 0.516537600 0.374808800 0.345121050 C29 C 0.371617300 0.004392630 0.587681830 N1 N 0.612929930 0.001270800 0.181396700 N2 N 0.547132200 0.312214600 0.468173390 N3 N 0.431767210 0.017341070 0.661265840 H1 H 0.547932380 0.104893370 0.502140590 H2 H 0.630193430 -0.003899020 0.247790170 H3 H 0.558366840 0.208489690 0.525443940 H4 H 0.564567220 0.306239630 0.533821280 H5 H 0.472169150 0.237822480 0.200833710 H6 H 0.592325720 0.048040610 0.377448610 H7 H 0.464972260 0.130782210 0.190069130 H8 H 0.498836220 0.056333100 0.625083240 H9 H 0.506897180 0.073706620 0.049474670 H10 H 0.411286270 0.082204460 0.302738150 H11 H 0.449497280 0.012126280 0.726422150 H12 H 0.344112620 -0.010852160 0.598886250 H13 H 0.511233630 0.416306300 0.319166950 H14 H 0.606527960 -0.034131820 -0.096206850 H15 H 0.553690810 0.395874170 0.479941260 H16 H 0.646704620 -0.043768720 0.074512760 H17 H 0.390568190 -0.021054560 0.752971790 O1 O 0.544326240 0.020591200 -0.090770770 O2 O 0.358644440 0.037060590 0.401068260 O3 O 0.476886680 0.339308210 0.203166590 #END data_TH1_01488 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 19.5451 _cell_length_b 11.5555 _cell_length_c 30.3225 _cell_angle_alpha 90.0 _cell_angle_beta 67.9859 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.411172800 0.940157240 0.855831450 C2 C 0.136352370 0.774762870 0.997310370 C3 C 0.344237100 0.982779920 0.736447220 C4 C 0.310174240 0.956896690 0.940332660 C5 C 0.243249100 0.914226820 0.973776700 C6 C 0.370482470 1.188222360 0.684549750 C7 C 0.354236480 0.871084880 0.801095260 C8 C 0.319665850 0.991408110 0.695709060 C9 C 0.206951480 0.820510610 0.962332860 C10 C 0.379999660 1.075868020 0.748768230 C11 C 0.147350180 0.924565730 1.051633380 C12 C 0.238380220 0.769787820 0.916958400 C13 C 0.458574330 0.830886660 0.843067310 C14 C 0.403073490 1.066722790 0.787465040 C15 C 0.345175700 0.766848110 0.833794790 C16 C 0.303693620 0.811321920 0.884271280 C17 C 0.565342050 0.712316100 0.829893610 C18 C 0.339583850 0.905480960 0.896218810 C19 C 0.528997180 0.819719240 0.842583490 C20 C 0.390095490 0.965211990 0.813090320 C21 C 0.568068330 0.504144060 0.804451120 C22 C 0.331757490 0.880164770 0.763313970 C23 C 0.458307530 0.631921780 0.818715920 C24 C 0.422751480 0.736684460 0.831089890 C25 C 0.530292040 0.617820920 0.817891080 C26 C 0.672855690 0.595134450 0.816888800 C27 C 0.335837420 1.102033940 0.670835270 C28 C 0.109671390 0.834798730 1.042905680 C29 C 0.642304870 0.500904050 0.804973990 N1 N 0.392202250 1.176743930 0.722263480 N2 N 0.212178480 0.963984990 1.018453740 N3 N 0.636186430 0.698185510 0.829045700 H1 H 0.438836580 1.012811170 0.865068480 H2 H 0.417802070 1.243241560 0.731142080 H3 H 0.337746320 1.029266050 0.949518380 H4 H 0.238242810 1.031036520 1.026564790 H5 H 0.209078340 0.697798180 0.909248050 H6 H 0.430630570 1.139069230 0.796678950 H7 H 0.317550400 0.694310090 0.824570600 H8 H 0.556538610 0.892107480 0.851783120 H9 H 0.304095290 0.810092590 0.752919380 H10 H 0.432846610 0.557525300 0.809289070 H11 H 0.661161060 0.765916110 0.837646270 H12 H 0.672739020 0.420578610 0.795516390 H13 H 0.058512840 0.805623970 1.069895370 H14 H 0.319328370 1.113773870 0.640840390 H15 H 0.128401700 0.970211020 1.085285080 H16 H 0.382961420 1.270984360 0.666510980 H17 H 0.727923660 0.594376620 0.817479000 O1 O 0.288380660 0.911226400 0.684412700 O2 O 0.538452660 0.420730700 0.793857150 O3 O 0.103852020 0.693156640 0.988005680 #END data_TH1_01489 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,1/2+z 3 1/2-x,+y,1/2+z 4 1/2+x,-y,+z _cell_length_a 20.0269 _cell_length_b 11.2477 _cell_length_c 12.615 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.510022470 0.930788110 0.454424730 C2 C 0.656455200 1.298409460 0.677740910 C3 C 0.473273280 0.688198680 0.712782110 C4 C 0.525362540 1.153551820 0.500325630 C5 C 0.562208700 1.240356910 0.555832470 C6 C 0.345619070 0.601299310 0.754664600 C7 C 0.546120510 0.810769060 0.606282110 C8 C 0.464265750 0.604825060 0.803139690 C9 C 0.617220330 1.207657350 0.618851420 C10 C 0.418819690 0.722916340 0.649401510 C11 C 0.579523320 1.445481650 0.602069980 C12 C 0.635036380 1.086884430 0.625796240 C13 C 0.564663760 0.868312380 0.390888780 C14 C 0.427941540 0.802013670 0.563906720 C15 C 0.611489860 0.868021790 0.570376240 C16 C 0.599130740 1.002040440 0.571680690 C17 C 0.618149520 0.786225380 0.237038350 C18 C 0.543995610 1.036075250 0.508664770 C19 C 0.563369920 0.845028290 0.283741160 C20 C 0.491014680 0.844914280 0.543250100 C21 C 0.731427780 0.689704350 0.250455270 C22 C 0.537123790 0.733556890 0.689690860 C23 C 0.673233460 0.776804520 0.408118950 C24 C 0.619811160 0.834182820 0.453837710 C25 C 0.673375850 0.751764260 0.298824440 C26 C 0.670797610 0.704561930 0.081938980 C27 C 0.395818140 0.564384790 0.818643640 C28 C 0.632898450 1.420036540 0.663980090 C29 C 0.725407430 0.669061030 0.136798290 N1 N 0.356042920 0.678134850 0.672320970 N2 N 0.544784530 1.359275200 0.549170660 N3 N 0.618426840 0.761453580 0.129502920 H1 H 0.467485890 0.957099250 0.405822330 H2 H 0.317151050 0.703094390 0.626865630 H3 H 0.482988280 1.179720950 0.451907810 H4 H 0.505402310 1.382470700 0.504037680 H5 H 0.677625390 1.064611160 0.674970840 H6 H 0.385586540 0.828246530 0.515473750 H7 H 0.653958850 0.841750000 0.618912100 H8 H 0.520990560 0.871241060 0.235353360 H9 H 0.578007490 0.705106440 0.739968280 H10 H 0.716488930 0.749114370 0.453492880 H11 H 0.578858100 0.786190870 0.085444680 H12 H 0.766034000 0.624227640 0.096887900 H13 H 0.659352400 1.490241560 0.704828550 H14 H 0.385968630 0.503536540 0.883161980 H15 H 0.561301910 1.535281830 0.590881990 H16 H 0.294465460 0.572223020 0.764952250 H17 H 0.665434200 0.690008490 -0.002511100 O1 O 0.511107610 0.573514840 0.859342790 O2 O 0.780036070 0.658908260 0.302983540 O3 O 0.704563250 1.271681850 0.733123410 #END data_TH1_01490 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 43.3947 _cell_length_b 10.547 _cell_length_c 15.739 _cell_angle_alpha 90.0 _cell_angle_beta 97.288 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.359586940 1.122204070 0.724691610 C2 C 0.326270580 0.637548300 0.564731430 C3 C 0.269900080 1.304713690 0.692123540 C4 C 0.360752490 0.876915730 0.732162410 C5 C 0.352222210 0.760976050 0.691161470 C6 C 0.245925690 1.419470850 0.829185920 C7 C 0.311345060 1.189083550 0.638064260 C8 C 0.238829200 1.365887820 0.676230750 C9 C 0.335393340 0.759227060 0.608609730 C10 C 0.286982380 1.304342860 0.774351760 C11 C 0.352343320 0.532982200 0.693490460 C12 C 0.327160600 0.874983130 0.567387090 C13 C 0.376799850 1.188136750 0.658236410 C14 C 0.316426160 1.246065690 0.788685000 C15 C 0.328480510 1.121563420 0.572102440 C16 C 0.335465140 0.988230590 0.607307110 C17 C 0.418356110 1.300967560 0.604610610 C18 C 0.352366380 0.988654210 0.690211610 C19 C 0.405683520 1.243770640 0.673359640 C20 C 0.328259060 1.189390480 0.720952010 C21 C 0.414909310 1.361335380 0.448729340 C22 C 0.282611750 1.246013810 0.624193720 C23 C 0.372318260 1.243689360 0.508290210 C24 C 0.359912570 1.187825750 0.575313200 C25 C 0.401782600 1.301312740 0.521725370 C26 C 0.460246130 1.413985900 0.552276640 C27 C 0.228312080 1.423187570 0.751758200 C28 C 0.336174230 0.524654030 0.614220750 C29 C 0.445538890 1.417613470 0.471094020 N1 N 0.274412020 1.362181690 0.841076710 N2 N 0.360284980 0.646910090 0.731577680 N3 N 0.447345600 1.357759390 0.617640600 H1 H 0.372625380 1.122472280 0.788657980 H2 H 0.286675470 1.361805300 0.899860320 H3 H 0.373738920 0.877225620 0.795878540 H4 H 0.372324990 0.648385580 0.790646220 H5 H 0.314204670 0.870413110 0.503874700 H6 H 0.329421760 1.246309230 0.852389510 H7 H 0.315459620 1.121294990 0.508235620 H8 H 0.418663800 1.244028730 0.737083850 H9 H 0.268881360 1.247932680 0.561668770 H10 H 0.360150590 1.245560040 0.443746130 H11 H 0.459163420 1.357402780 0.677000010 H12 H 0.456357870 1.462830410 0.420761710 H13 H 0.330239400 0.433082470 0.585814960 H14 H 0.205862600 1.469240180 0.744410790 H15 H 0.359901740 0.450181550 0.731211600 H16 H 0.238502390 1.461506090 0.886010280 H17 H 0.483003510 1.455269450 0.570106310 O1 O 0.223571770 1.367186460 0.605010870 O2 O 0.400819100 1.362657960 0.376001460 O3 O 0.311588450 0.634033450 0.492778090 #END data_TH1_01491 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,-y,1/2-z 3 -x,1/2+y,1/2-z 4 1/2-x,1/2-y,+z 5 -x,-y,-z 6 1/2-x,+y,1/2+z 7 +x,1/2-y,1/2+z 8 1/2+x,1/2+y,-z _cell_length_a 10.1832 _cell_length_b 24.2456 _cell_length_c 23.0721 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.601917080 0.020505450 0.776216330 C2 C 0.968542040 -0.090376510 0.929258070 C3 C 0.868521400 0.129343170 0.686600760 C4 C 0.696571680 -0.070547450 0.817447220 C5 C 0.787097560 -0.095991160 0.855176150 C6 C 0.873095820 0.135428960 0.565969390 C7 C 0.776946470 0.089951370 0.773849840 C8 C 0.962978980 0.167787880 0.658606120 C9 C 0.872673250 -0.064007310 0.889312050 C10 C 0.782965550 0.096607990 0.653251120 C11 C 0.879901750 -0.178793170 0.895372580 C12 C 0.866745050 -0.006145910 0.885299110 C13 C 0.528890280 0.059244920 0.817299600 C14 C 0.693777970 0.060299450 0.680257990 C15 C 0.759027760 0.080556990 0.838842220 C16 C 0.778458880 0.018758380 0.848497880 C17 C 0.342707030 0.101852570 0.862857800 C18 C 0.693064590 -0.013841760 0.814458820 C19 C 0.394660350 0.063862220 0.822668680 C20 C 0.691557440 0.057309970 0.739852450 C21 C 0.372911900 0.174806100 0.939545500 C22 C 0.863925910 0.125367660 0.747415990 C23 C 0.563309870 0.128941250 0.890545300 C24 C 0.614191420 0.091886490 0.851340800 C25 C 0.426562900 0.134603410 0.897021280 C26 C 0.154857340 0.143991600 0.907911820 C27 C 0.957944440 0.168022460 0.595475520 C28 C 0.964847580 -0.150469090 0.929352210 C29 C 0.229972060 0.176695840 0.942057550 N1 N 0.787717800 0.100608510 0.593411110 N2 N 0.793179440 -0.152923970 0.859207500 N3 N 0.208175040 0.107518890 0.869321340 H1 H 0.536061280 -0.004668100 0.749961890 H2 H 0.726409620 0.077147780 0.569633580 H3 H 0.630959570 -0.095606790 0.791286890 H4 H 0.731860840 -0.175728330 0.834740060 H5 H 0.933942940 0.017304570 0.912141170 H6 H 0.628162360 0.035216630 0.654124160 H7 H 0.824791550 0.105692140 0.865053600 H8 H 0.329090280 0.038783910 0.796507900 H9 H 0.931058870 0.151118400 0.771854050 H10 H 0.625209190 0.154751480 0.917478140 H11 H 0.148356870 0.084043390 0.844831270 H12 H 0.184838980 0.205148710 0.972168000 H13 H 1.032289040 -0.172133420 0.957514860 H14 H 1.024308020 0.195140210 0.572509380 H15 H 0.875711950 -0.223431350 0.894862040 H16 H 0.867933920 0.135040000 0.519078710 H17 H 0.048544350 0.144815950 0.909169990 O1 O 1.038393610 0.196660900 0.686925150 O2 O 0.444392710 0.203745090 0.969716960 O3 O 1.044002140 -0.063209800 0.959361620 #END data_TH1_01492 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,1/2+z 3 1/2-x,1/2+y,1/2+z 4 1/2+x,1/2-y,+z _cell_length_a 15.4373 _cell_length_b 19.9229 _cell_length_c 8.5103 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.740285890 0.834219980 0.935392550 C2 C 0.784043970 0.545842760 0.887129590 C3 C 0.988697620 0.888109520 1.130274160 C4 C 0.731978120 0.725952200 0.767625320 C5 C 0.743395530 0.655800360 0.760514360 C6 C 1.089793100 0.989182290 0.997343990 C7 C 0.857456710 0.822110870 1.127929450 C8 C 1.073660490 0.904052640 1.203660430 C9 C 0.771776680 0.619827950 0.893219120 C10 C 0.959476710 0.923039570 0.996646880 C11 C 0.737322760 0.553195670 0.612063570 C12 C 0.788673360 0.654857880 1.033497360 C13 C 0.678981810 0.841438130 1.075286690 C14 C 0.878790700 0.907509170 0.928041160 C15 C 0.792816550 0.768905480 1.182331030 C16 C 0.777569360 0.723325560 1.040652510 C17 C 0.553799870 0.879373290 1.217315750 C18 C 0.749029000 0.758846520 0.906534080 C19 C 0.603167330 0.877840590 1.077966740 C20 C 0.828873710 0.857574660 0.993758980 C21 C 0.529931890 0.845514800 1.499400690 C22 C 0.936223800 0.837338900 1.194735530 C23 C 0.659213470 0.807513760 1.345400840 C24 C 0.707482000 0.805963550 1.209501370 C25 C 0.581449380 0.844268570 1.351789080 C26 C 0.427981340 0.917956930 1.357347670 C27 C 1.121674140 0.957542550 1.125790610 C28 C 0.764419020 0.515632520 0.735273060 C29 C 0.450887290 0.885344710 1.490666510 N1 N 1.011260070 0.972976140 0.933469780 N2 N 0.726838560 0.621193270 0.622618380 N3 N 0.477249140 0.915506470 1.223956360 H1 H 0.718269080 0.861599780 0.831874610 H2 H 0.990223210 0.997905900 0.837854880 H3 H 0.710051400 0.753244120 0.664539780 H4 H 0.706541520 0.647034180 0.527806450 H5 H 0.810443790 0.625716220 1.133550740 H6 H 0.856833940 0.934768110 0.824928680 H7 H 0.814806760 0.741567490 1.285688340 H8 H 0.581258230 0.905111010 0.974837700 H9 H 0.960560350 0.811387130 1.297616700 H10 H 0.678724190 0.781038910 1.450901860 H11 H 0.457588640 0.940588150 1.127598200 H12 H 0.410527540 0.888264900 1.594322690 H13 H 0.772090140 0.461918630 0.723211670 H14 H 1.184045600 0.971512120 1.173552830 H15 H 0.722426330 0.531646000 0.498377070 H16 H 1.124519100 1.029027140 0.937920190 H17 H 0.369511280 0.947781110 1.348633210 O1 O 1.100288020 0.874158680 1.320164680 O2 O 0.552956590 0.815257410 1.617899620 O3 O 0.808765490 0.513582300 1.001537450 #END data_TH1_01493 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 29.4357 _cell_length_b 11.9977 _cell_length_c 14.891 _cell_angle_alpha 90.0 _cell_angle_beta 90.1719 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.333306580 1.006423300 0.208707430 C2 C 0.497872930 1.216947860 0.078968480 C3 C 0.390685550 0.711621310 0.330048440 C4 C 0.384379700 1.181739150 0.198750540 C5 C 0.424746620 1.229969260 0.165995560 C6 C 0.369060590 0.649290710 0.505112690 C7 C 0.381697750 0.840051350 0.206354370 C8 C 0.411725720 0.608947480 0.367576840 C9 C 0.455201640 1.166985170 0.113883010 C10 C 0.360482170 0.776373600 0.381323630 C11 C 0.473922030 1.389298350 0.153867090 C12 C 0.444830340 1.054938640 0.094830970 C13 C 0.311572670 0.961943130 0.122588700 C14 C 0.340723350 0.873572790 0.345050290 C15 C 0.389035090 0.888205510 0.112542890 C16 C 0.405449160 1.007725870 0.126746370 C17 C 0.252640920 0.932299290 0.013312180 C18 C 0.375153820 1.071904350 0.178998140 C19 C 0.267454800 0.979512170 0.095016930 C20 C 0.351417320 0.904325530 0.258562940 C21 C 0.267191980 0.817955430 -0.125667990 C22 C 0.400948780 0.745206280 0.241867170 C23 C 0.327315100 0.851692050 -0.009423430 C24 C 0.341832060 0.897702580 0.070304190 C25 C 0.282429320 0.868159750 -0.039388690 C26 C 0.193125420 0.903651120 -0.095249550 C27 C 0.398336620 0.583352980 0.459442500 C28 C 0.504624010 1.333413570 0.103428300 C29 C 0.220018800 0.841173070 -0.149061860 N1 N 0.350448160 0.743114590 0.468084280 N2 N 0.435049300 1.340206880 0.184653240 N3 N 0.208486630 0.948353720 -0.016343400 H1 H 0.309946520 1.055978500 0.249022670 H2 H 0.328827530 0.789570930 0.504652080 H3 H 0.361102740 1.231069170 0.238912270 H4 H 0.413210550 1.385115970 0.221957950 H5 H 0.468972330 1.008702740 0.054550480 H6 H 0.317453240 0.922959620 0.385182490 H7 H 0.412361750 0.838723140 0.072294670 H8 H 0.244194200 1.028870940 0.135192820 H9 H 0.424319490 0.693558940 0.204145130 H10 H 0.349404770 0.801905030 -0.051523560 H11 H 0.187229990 0.994275330 0.021473270 H12 H 0.206862980 0.806941550 -0.211094100 H13 H 0.535066090 1.374585610 0.080076520 H14 H 0.412494090 0.509649010 0.490602960 H15 H 0.478350200 1.475833390 0.172696790 H16 H 0.358718760 0.631622090 0.573393370 H17 H 0.158003850 0.921787190 -0.111511040 O1 O 0.438147080 0.551391030 0.323953010 O2 O 0.292643450 0.761746970 -0.172558060 O3 O 0.524865770 1.163406600 0.033444620 #END data_TH1_01494 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 27.9989 _cell_length_b 12.6106 _cell_length_c 21.2697 _cell_angle_alpha 90.0 _cell_angle_beta 50.265 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.092216280 0.989281760 0.711324890 C2 C 0.333671010 0.851215490 0.419259590 C3 C 0.146126280 1.268879520 0.769286450 C4 C 0.162669490 0.930303580 0.559749270 C5 C 0.222034060 0.896945960 0.489995660 C6 C 0.087501410 1.463233830 0.799236950 C7 C 0.155844910 1.082962100 0.735639160 C8 C 0.167102690 1.361967810 0.788929210 C9 C 0.270874560 0.886336260 0.492428260 C10 C 0.097771350 1.278006420 0.765777040 C11 C 0.290243890 0.841618780 0.349288930 C12 C 0.259684560 0.909516460 0.565563610 C13 C 0.077674790 0.909209140 0.775407250 C14 C 0.078250980 1.189201760 0.747104690 C15 C 0.181706580 0.970314140 0.717417390 C16 C 0.201775420 0.942087610 0.633702010 C17 C 0.017784600 0.780024420 0.882414620 C18 C 0.153130180 0.952410220 0.630438720 C19 C 0.023907470 0.850864170 0.826349070 C20 C 0.107227310 1.093207290 0.732315590 C21 C 0.059904270 0.694517620 0.945240450 C22 C 0.174833780 1.169721420 0.753876470 C23 C 0.120221460 0.829678380 0.833508240 C24 C 0.126277480 0.898861170 0.778752630 C25 C 0.065833430 0.768966030 0.886367970 C26 C -0.042994970 0.650843500 0.989529810 C27 C 0.133672310 1.459861970 0.803587940 C28 C 0.339170390 0.829806150 0.347525150 C29 C 0.001410700 0.636451450 0.996452210 N1 N 0.069609820 1.375691980 0.780968040 N2 N 0.233189150 0.874102160 0.417931410 N3 N -0.035687770 0.720181050 0.934516080 H1 H 0.054703200 0.997237540 0.708769590 H2 H 0.035019390 1.382040970 0.778425340 H3 H 0.125291280 0.938241700 0.557229590 H4 H 0.198175890 0.881754000 0.416327650 H5 H 0.298248360 0.900576970 0.565444340 H6 H 0.040887160 1.197088900 0.744552420 H7 H 0.219164460 0.962378470 0.719966470 H8 H -0.013451260 0.858812820 0.823791920 H9 H 0.211910780 1.165314990 0.757054790 H10 H 0.156349430 0.819346340 0.838069050 H11 H -0.070009410 0.728221360 0.931582870 H12 H -0.005760750 0.580996720 1.040591710 H13 H 0.383739060 0.803973740 0.292257630 H14 H 0.146761940 1.530509400 0.818178870 H15 H 0.293439230 0.826079150 0.296618810 H16 H 0.062143960 1.535214820 0.809932520 H17 H -0.086735150 0.608428370 1.027035290 O1 O 0.209189480 1.355631220 0.792260210 O2 O 0.101263970 0.683770050 0.949640950 O3 O 0.376860180 0.841513270 0.420145150 #END data_TH1_01495 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 11.4473 _cell_length_b 18.835 _cell_length_c 14.6766 _cell_angle_alpha 90.0 _cell_angle_beta 71.7512 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.278612030 0.354282790 0.680429060 C2 C -0.030905040 0.390149320 0.437496520 C3 C 0.348568760 0.129224520 0.646384020 C4 C 0.231104090 0.421059140 0.541839190 C5 C 0.153687580 0.428129940 0.484203830 C6 C 0.586752090 0.074921870 0.597628090 C7 C 0.212180210 0.230452000 0.680909160 C8 C 0.365870640 0.051062310 0.635861670 C9 C 0.051392120 0.383189690 0.497830500 C10 C 0.449711690 0.175149820 0.632177680 C11 C 0.103850650 0.487619170 0.356165250 C12 C 0.027282940 0.330952700 0.569904840 C13 C 0.186831270 0.359977800 0.781323300 C14 C 0.432226030 0.249183800 0.642359430 C15 C 0.090130880 0.270545670 0.707061160 C16 C 0.102743860 0.323972550 0.626222260 C17 C 0.104067530 0.402477100 0.943095150 C18 C 0.205166250 0.369450040 0.611795580 C19 C 0.197388780 0.403633890 0.853600900 C20 C 0.314541580 0.275981560 0.666447990 C21 C -0.097399040 0.355756660 1.052566880 C22 C 0.229421350 0.158207440 0.670944880 C23 C -0.006598720 0.313439690 0.883238240 C24 C 0.084397480 0.314495200 0.795846330 C25 C 0.001583570 0.357435530 0.958498440 C26 C 0.022884380 0.445773930 1.104862940 C27 C 0.493543320 0.027862760 0.610277010 C28 C 0.004084160 0.446165030 0.365530070 C29 C -0.077974010 0.403747760 1.124382050 N1 N 0.566856280 0.146472280 0.608009420 N2 N 0.177198870 0.479476200 0.413204250 N3 N 0.111876330 0.445709170 1.017295430 H1 H 0.357625730 0.389383000 0.669261830 H2 H 0.639093760 0.179431680 0.597879430 H3 H 0.309819430 0.456009090 0.530737750 H4 H 0.250448090 0.511571520 0.403576010 H5 H -0.052162290 0.297193910 0.578577960 H6 H 0.510902220 0.284166700 0.631242720 H7 H 0.011242210 0.235494950 0.718205980 H8 H 0.276108430 0.438586620 0.842455870 H9 H 0.153499040 0.121435550 0.681396170 H10 H -0.086634430 0.279373980 0.897383490 H11 H 0.185288240 0.477895290 1.006115400 H12 H -0.146775980 0.405006940 1.194389970 H13 H -0.052144900 0.453920810 0.319290790 H14 H 0.512266830 -0.028440310 0.601538830 H15 H 0.131266790 0.529494610 0.303138220 H16 H 0.682159690 0.058688020 0.578613880 H17 H 0.038892440 0.481758230 1.157289370 O1 O 0.278872310 0.010142610 0.647923530 O2 O -0.187455650 0.316842800 1.067421160 O3 O -0.120518720 0.351466150 0.448241230 #END data_TH1_01496 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 +x,-y,1/2+z 3 1/2+x,1/2+y,+z 4 1/2+x,1/2-y,1/2+z _cell_length_a 16.2683 _cell_length_b 24.188 _cell_length_c 11.6834 _cell_angle_alpha 90.0 _cell_angle_beta 135.1591 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.106193510 0.346577790 0.474989610 C2 C -0.362377410 0.421817320 0.114672120 C3 C 0.029924600 0.182788790 0.274234060 C4 C -0.054400010 0.421153440 0.295474430 C5 C -0.168865380 0.438020260 0.209180190 C6 C 0.118979040 0.145174940 0.154279140 C7 C 0.013272420 0.255556430 0.398422790 C8 C 0.000062970 0.125841580 0.206804790 C9 C -0.241517370 0.404462450 0.205254850 C10 C 0.101520000 0.217206980 0.277886240 C11 C -0.322175620 0.505408140 0.042087910 C12 C -0.198360670 0.353713110 0.288768120 C13 C 0.157013110 0.335691630 0.643902860 C14 C 0.129287110 0.271134600 0.342131530 C15 C -0.026338940 0.283789540 0.469619110 C16 C -0.086667740 0.337183140 0.373048800 C17 C 0.295695050 0.341688890 0.934288420 C18 C -0.014608050 0.371275660 0.376023830 C19 C 0.261211200 0.355709980 0.788100560 C20 C 0.085271930 0.289695090 0.401377150 C21 C 0.260297420 0.292693390 1.086557420 C22 C -0.013732630 0.202933120 0.335679220 C23 C 0.118844180 0.287939710 0.783877710 C24 C 0.085050370 0.301579100 0.641080270 C25 C 0.224843330 0.307756540 0.933168990 C26 C 0.435768170 0.348246430 1.225133650 C27 C 0.050684150 0.109996370 0.147170360 C28 C -0.396466690 0.475122790 0.033447810 C29 C 0.371759310 0.315826050 1.232535660 N1 N 0.144350870 0.197269010 0.217325000 N2 N -0.211585740 0.487934810 0.126847380 N3 N 0.399968020 0.361124860 1.081392160 H1 H 0.161748450 0.372897290 0.477234380 H2 H 0.195564530 0.221966810 0.220061480 H3 H 0.000964520 0.447356320 0.297737510 H4 H -0.159452210 0.511879000 0.129812540 H5 H -0.256460310 0.328830380 0.283370320 H6 H 0.184620450 0.297365560 0.344392130 H7 H -0.081813550 0.257507980 0.467366370 H8 H 0.316531460 0.381922250 0.790295000 H9 H -0.068596370 0.175417790 0.331125190 H10 H 0.066284700 0.261907460 0.787125900 H11 H 0.450528650 0.385397970 1.081908060 H12 H 0.402460390 0.306378350 1.348160330 H13 H -0.483447520 0.490076480 -0.034614540 H14 H 0.032200570 0.069031130 0.096556690 H15 H -0.345936000 0.545097120 -0.017421290 H16 H 0.157348360 0.134139450 0.110589440 H17 H 0.518761810 0.365801450 1.332257320 O1 O -0.062240730 0.095205810 0.202502900 O2 O 0.199755540 0.263147800 1.088126620 O3 O -0.427080260 0.393135180 0.109748290 #END data_TH1_01497 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,1/2+y,1/2-z 4 1/2-x,-y,1/2+z _cell_length_a 30.9352 _cell_length_b 10.754 _cell_length_c 11.1854 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.385709450 0.821107710 0.426755170 C2 C 0.333719030 1.003017720 -0.039682260 C3 C 0.446091630 0.475763220 0.323761850 C4 C 0.384583380 0.999307560 0.271032450 C5 C 0.371369350 1.040153920 0.156959490 C6 C 0.528686740 0.412747660 0.402846070 C7 C 0.386682180 0.621468720 0.320799500 C8 C 0.464909100 0.355173740 0.284730630 C9 C 0.347830740 0.960969410 0.080801610 C10 C 0.469249710 0.556831450 0.398973500 C11 C 0.369025450 1.201246280 0.007973130 C12 C 0.337623110 0.840159880 0.120044180 C13 C 0.342908250 0.779056480 0.481578740 C14 C 0.451086440 0.670943940 0.435443670 C15 C 0.342237850 0.672928090 0.287693390 C16 C 0.350494730 0.800133380 0.231347930 C17 C 0.286903210 0.765293220 0.629649140 C18 C 0.374114290 0.880590460 0.306953850 C19 C 0.327197090 0.812577110 0.592166860 C20 C 0.410282230 0.702027350 0.396350990 C21 C 0.220510940 0.634596190 0.593887300 C22 C 0.404460550 0.510128710 0.285299030 C23 C 0.279948500 0.652488190 0.442800040 C24 C 0.319270640 0.698542110 0.406071540 C25 C 0.263038910 0.685041320 0.555322730 C26 C 0.231211990 0.752814520 0.779181070 C27 C 0.508162900 0.330633910 0.330679690 C28 C 0.346334160 1.129843770 -0.069560980 C29 C 0.206654040 0.675322810 0.712108500 N1 N 0.510212900 0.522761070 0.436676510 N2 N 0.381376200 1.158982250 0.118085200 N3 N 0.270182750 0.797156050 0.740340710 H1 H 0.403934280 0.883222280 0.485046840 H2 H 0.526724980 0.580908810 0.490491080 H3 H 0.402738340 1.061147040 0.329121950 H4 H 0.398223380 1.215481010 0.172722640 H5 H 0.319473550 0.781476660 0.059306090 H6 H 0.469227820 0.732844320 0.493505750 H7 H 0.324043600 0.610904470 0.229485590 H8 H 0.345359900 0.874443230 0.650211330 H9 H 0.387473440 0.445680890 0.227459290 H10 H 0.260792210 0.590525680 0.387698930 H11 H 0.287313520 0.854590820 0.793378290 H12 H 0.175958690 0.641814610 0.745347370 H13 H 0.337037090 1.165960820 -0.156063570 H14 H 0.523644040 0.244349450 0.305491030 H15 H 0.378679820 1.295661910 -0.012636880 H16 H 0.560818960 0.396132710 0.437849500 H17 H 0.221453900 0.784073310 0.867193680 O1 O 0.445238320 0.283240310 0.219154610 O2 O 0.199220870 0.564477160 0.530396350 O3 O 0.313184860 0.935361740 -0.107406850 #END data_TH1_01498 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 11.1345 _cell_length_b 37.4555 _cell_length_c 13.5109 _cell_angle_alpha 90.0 _cell_angle_beta 52.4793 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.311155290 0.113523910 0.962058160 C2 C 0.309619480 0.249124340 1.170038810 C3 C -0.064566020 0.061952920 1.296218650 C4 C 0.311081710 0.182628130 0.955392810 C5 C 0.310680320 0.215051850 1.008617670 C6 C -0.298196280 0.030374000 1.305858100 C7 C 0.172206090 0.094224210 1.179579950 C8 C -0.190517760 0.044640420 1.414504240 C9 C 0.310035780 0.215100190 1.113115410 C10 C -0.062471510 0.062499720 1.191012570 C11 C 0.310478710 0.279258930 1.008339490 C12 C 0.309781070 0.182285840 1.163966960 C13 C 0.448892440 0.094605130 0.936838500 C14 C 0.057548850 0.078988020 1.079318770 C15 C 0.309949000 0.112883420 1.155195840 C16 C 0.310165840 0.150614340 1.112146060 C17 C 0.684394300 0.062552670 0.818149770 C18 C 0.310823290 0.150941070 1.007208360 C19 C 0.564981660 0.079024500 0.825990280 C20 C 0.172937010 0.094583700 1.074606940 C21 C 0.810503790 0.044719440 0.914755320 C22 C 0.054974970 0.078117690 1.288514740 C23 C 0.564959360 0.078159390 1.033910400 C24 C 0.448314300 0.094246600 1.041736230 C25 C 0.685192060 0.062009610 0.921911680 C26 C 0.920222650 0.030454370 0.697575510 C27 C -0.307079330 0.028910790 1.410313990 C28 C 0.309857970 0.281177380 1.108756960 C29 C 0.927862290 0.028996400 0.793782540 N1 N -0.180272670 0.046570930 1.198876770 N2 N 0.310893300 0.247385980 0.958796080 N3 N 0.802860570 0.046634800 0.708058040 H1 H 0.311653880 0.113792510 0.881099190 H2 H -0.178542110 0.046993170 1.123484650 H3 H 0.311573630 0.182883650 0.874753780 H4 H 0.311345910 0.247288310 0.884028720 H5 H 0.309266750 0.183230920 1.244413640 H6 H 0.058093010 0.079262170 0.998654060 H7 H 0.309438800 0.112615410 1.236038550 H8 H 0.565438760 0.079294660 0.745369000 H9 H 0.050030850 0.077240960 1.371126430 H10 H 0.568899420 0.077285550 1.112086900 H11 H 0.802057600 0.047054520 0.633930670 H12 H 1.022213350 0.015996230 0.782564350 H13 H 0.309535030 0.306807690 1.145790000 H14 H -0.401861250 0.015902580 1.493517630 H15 H 0.310684980 0.302775420 0.961575190 H16 H -0.383680570 0.018842320 1.300979070 H17 H 1.006316650 0.018928180 0.607037880 O1 O -0.194420510 0.043891560 1.507255790 O2 O 0.813236340 0.043955860 1.004193680 O3 O 0.309007280 0.249726910 1.261182040 #END data_TH1_01499 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,1/2+z 3 1/2-x,+y,1/2+z 4 1/2+x,-y,+z _cell_length_a 13.6176 _cell_length_b 18.0643 _cell_length_c 13.6413 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.054679240 0.271420950 0.742546900 C2 C -0.252537470 0.457232570 0.580849990 C3 C 0.302403460 0.351463110 0.576369380 C4 C -0.090403000 0.361668180 0.770621590 C5 C -0.164212700 0.406240260 0.728537050 C6 C 0.476181440 0.394504300 0.668099310 C7 C 0.136925870 0.304218360 0.588612630 C8 C 0.384842130 0.378496320 0.514490900 C9 C -0.174969970 0.410422320 0.626067990 C10 C 0.311307920 0.347512350 0.679031160 C11 C -0.299571860 0.490359940 0.748867350 C12 C -0.110941700 0.369446110 0.565966930 C13 C 0.033480080 0.196178260 0.696015520 C14 C 0.232663210 0.321778540 0.736988130 C15 C 0.036344170 0.278200380 0.552938960 C16 C -0.038858690 0.325917010 0.606912200 C17 C 0.004533290 0.065103820 0.690881860 C18 C -0.028852730 0.322204960 0.709924480 C19 C 0.024234400 0.129906260 0.745039280 C20 C 0.146832390 0.300521470 0.691634940 C21 C -0.026343550 -0.000004370 0.530379070 C22 C 0.213762960 0.329346230 0.532162740 C23 C 0.004275660 0.136515660 0.540257930 C24 C 0.023508710 0.199818650 0.592994960 C25 C -0.005566610 0.067965560 0.588267330 C26 C -0.024270280 -0.066218200 0.687433520 C27 C 0.472431910 0.399668910 0.569116720 C28 C -0.313858500 0.496829960 0.650981960 C29 C -0.034815070 -0.067295890 0.588714510 N1 N 0.398628240 0.369318420 0.722326680 N2 N -0.227316330 0.446641110 0.787495530 N3 N -0.005180510 -0.002436450 0.737926990 H1 H 0.062367900 0.268581870 0.822029670 H2 H 0.404838850 0.366444460 0.795795830 H3 H -0.082717200 0.358826280 0.849788750 H4 H -0.219482540 0.443569370 0.860795840 H5 H -0.121130310 0.373860690 0.487372860 H6 H 0.240288240 0.318941260 0.816161520 H7 H 0.028671820 0.281040090 0.473576230 H8 H 0.031903600 0.127096680 0.824210080 H9 H 0.209242260 0.333049460 0.452977870 H10 H -0.003899010 0.136862530 0.461214600 H11 H 0.002075720 -0.004355480 0.811355300 H12 H -0.049885810 -0.118665660 0.550868990 H13 H -0.371672690 0.531877860 0.622675480 H14 H 0.535036110 0.419822050 0.528272140 H15 H -0.344386970 0.519333210 0.802080420 H16 H 0.540598820 0.409970210 0.709938730 H17 H -0.030314440 -0.115639050 0.731993760 O1 O 0.378506620 0.382369600 0.424876690 O2 O -0.035372380 0.001340050 0.440866030 O3 O -0.263079280 0.461631820 0.491674170 #END data_TH1_01500 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,-y,1/2-z 3 -x,1/2+y,1/2-z 4 1/2-x,1/2-y,+z 5 -x,-y,-z 6 1/2-x,+y,1/2+z 7 +x,1/2-y,1/2+z 8 1/2+x,1/2+y,-z _cell_length_a 44.7733 _cell_length_b 10.5634 _cell_length_c 15.7389 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.394682840 0.129465050 0.813650810 C2 C 0.341413350 -0.108422950 1.109151600 C3 C 0.480828120 -0.053419610 0.814815870 C4 C 0.350314550 0.008583090 0.881216290 C5 C 0.338111400 -0.048318550 0.954443080 C6 C 0.503807090 -0.168288210 0.669382370 C7 C 0.441040300 0.062367700 0.883380030 C8 C 0.510679290 -0.114675230 0.819818930 C9 C 0.354055160 -0.048717830 1.031514810 C10 C 0.464392230 -0.053006260 0.738585710 C11 C 0.297792170 -0.160722340 1.021530590 C12 C 0.382413170 0.008542960 1.034581140 C13 C 0.401697010 0.262783650 0.845529360 C14 C 0.436108510 0.005381770 0.734564960 C15 C 0.424608830 0.129992160 0.955324600 C16 C 0.394359130 0.064119430 0.963174660 C17 C 0.401956500 0.490103740 0.844407820 C18 C 0.378112740 0.063871700 0.886177600 C19 C 0.393688430 0.374378680 0.806463190 C20 C 0.424767450 0.062116130 0.806428770 C21 C 0.426991510 0.613239050 0.961658710 C22 C 0.468642650 0.005338800 0.887184990 C23 C 0.426005790 0.376182350 0.959448560 C24 C 0.417956670 0.263144680 0.922503980 C25 C 0.418148350 0.491787400 0.921051290 C26 C 0.401954220 0.717738900 0.842009330 C27 C 0.520752480 -0.172042870 0.740625330 C28 C 0.311939070 -0.164379940 1.097557210 C29 C 0.417515790 0.725992180 0.915597540 N1 N 0.476441530 -0.110910350 0.667472240 N2 N 0.310212330 -0.104768620 0.951613740 N3 N 0.394257820 0.604020110 0.806762650 H1 H 0.382138530 0.129238750 0.754260840 H2 H 0.464642620 -0.110500110 0.612993950 H3 H 0.337827370 0.008375250 0.822046030 H4 H 0.298844320 -0.104378860 0.896398900 H5 H 0.394117950 0.006635130 1.094857820 H6 H 0.423605360 0.005179380 0.675421930 H7 H 0.437135100 0.130208820 1.014623220 H8 H 0.381195040 0.374119950 0.747303600 H9 H 0.481853310 0.003394240 0.944887620 H10 H 0.438472360 0.380694280 1.018412420 H11 H 0.382672160 0.602592090 0.751922850 H12 H 0.423271770 0.817396540 0.941875730 H13 H 0.301522520 -0.209371130 1.151707860 H14 H 0.542315990 -0.218182660 0.740111030 H15 H 0.275891850 -0.201756440 1.011705200 H16 H 0.510916000 -0.210370650 0.609970690 H17 H 0.394723830 0.800437400 0.806900960 O1 O 0.525351750 -0.116070240 0.885693730 O2 O 0.441118700 0.616695710 1.028457250 O3 O 0.354968370 -0.109787410 1.176936430 #END data_TH1_01501 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,+z 3 1/4-x,1/4+y,1/4+z 4 1/4+x,1/4-y,1/4+z 5 +x,1/2+y,1/2+z 6 -x,1/2-y,1/2+z 7 1/4-x,3/4+y,3/4+z 8 1/4+x,3/4-y,3/4+z 9 1/2+x,+y,1/2+z 10 1/2-x,-y,1/2+z 11 3/4-x,1/4+y,3/4+z 12 3/4+x,1/4-y,3/4+z 13 1/2+x,1/2+y,+z 14 1/2-x,1/2-y,+z 15 3/4-x,3/4+y,1/4+z 16 3/4+x,3/4-y,1/4+z _cell_length_a 25.1248 _cell_length_b 53.0445 _cell_length_c 11.5877 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.326960590 0.124784440 0.410155270 C2 C 0.140823140 0.124386270 0.706124360 C3 C 0.287646390 0.187414710 0.188510340 C4 C 0.286886360 0.124548070 0.616076380 C5 C 0.240682380 0.124455930 0.685140520 C6 C 0.359555920 0.226506810 0.149328570 C7 C 0.266736180 0.147876420 0.281432320 C8 C 0.271425810 0.208405410 0.111063110 C9 C 0.189831570 0.124484580 0.634178020 C10 C 0.338116890 0.187142460 0.241204620 C11 C 0.200595020 0.124254100 0.873600270 C12 C 0.185668460 0.124609220 0.513073730 C13 C 0.317640310 0.101890110 0.332772720 C14 C 0.353080920 0.167139530 0.314477490 C15 C 0.233437170 0.124842570 0.313827580 C16 C 0.230719780 0.124700320 0.445530670 C17 C 0.338384300 0.062801440 0.238401270 C18 C 0.281546800 0.124668470 0.497805600 C19 C 0.353262000 0.082660210 0.312574040 C20 C 0.317542020 0.147832220 0.333802380 C21 C 0.271780240 0.041751550 0.107330490 C22 C 0.252200440 0.167414610 0.209938310 C23 C 0.252380250 0.082510480 0.208041050 C24 C 0.266833450 0.101908880 0.280404370 C25 C 0.287912720 0.062592160 0.185706640 C26 C 0.359997460 0.023659870 0.144739150 C27 C 0.311676720 0.227915720 0.096004690 C28 C 0.150555940 0.124274990 0.830117240 C29 C 0.312121700 0.022318010 0.091365280 N1 N 0.372913620 0.206851270 0.219957030 N2 N 0.244654410 0.124339240 0.804341820 N3 N 0.373270500 0.043175570 0.216251000 H1 H 0.366165150 0.124761240 0.450535800 H2 H 0.409006580 0.206617740 0.257750460 H3 H 0.325944660 0.124525800 0.656263250 H4 H 0.281079430 0.124320390 0.840622260 H5 H 0.145956400 0.124630970 0.476507280 H6 H 0.392127380 0.167108490 0.354718530 H7 H 0.194291770 0.124867780 0.273508730 H8 H 0.392310930 0.082643680 0.352803760 H9 H 0.213651980 0.168180570 0.168070150 H10 H 0.213833480 0.081797350 0.166146130 H11 H 0.409364070 0.043363860 0.254047090 H12 H 0.302807710 0.006630800 0.035266680 H13 H 0.116492730 0.124206890 0.887185120 H14 H 0.302291800 0.243716060 0.040631910 H15 H 0.208607850 0.124168590 0.965447590 H16 H 0.389953650 0.240816690 0.139183200 H17 H 0.390461030 0.009404790 0.133930390 O1 O 0.227597390 0.208989490 0.064336340 O2 O 0.227964010 0.041231020 0.060534590 O3 O 0.096131610 0.124417550 0.663330410 #END data_TH1_01502 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 17.2072 _cell_length_b 25.0455 _cell_length_c 13.2185 _cell_angle_alpha 90.0 _cell_angle_beta 40.2481 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.760740700 0.239011680 0.576892180 C2 C 1.229074520 0.315168260 0.240083400 C3 C 0.635633440 0.169925250 0.981007190 C4 C 0.915427930 0.316097870 0.434592710 C5 C 1.030008790 0.333123940 0.353160000 C6 C 0.410401680 0.195151790 1.284166110 C7 C 0.784383810 0.181139380 0.701740290 C8 C 0.598335700 0.144599540 1.114855780 C9 C 1.108031340 0.297668920 0.325826640 C10 C 0.559445190 0.205877140 1.005799500 C11 C 1.178077850 0.402763510 0.219502660 C12 C 1.070134460 0.244859690 0.380966110 C13 C 0.792112980 0.190185120 0.481681340 C14 C 0.595731740 0.229651810 0.878000100 C15 C 0.903248310 0.172696150 0.527911330 C16 C 0.958333680 0.228172810 0.460471980 C17 C 0.789774320 0.132823350 0.338447770 C18 C 0.880857080 0.264180530 0.487127080 C19 C 0.752222710 0.180018210 0.424589230 C20 C 0.707006620 0.217174900 0.728261070 C21 C 0.907061900 0.046695280 0.220390480 C22 C 0.748814890 0.157971480 0.826616180 C23 C 0.906102890 0.108094460 0.370915420 C24 C 0.869540210 0.154135350 0.455021830 C25 C 0.866862510 0.096592470 0.311063810 C26 C 0.786138770 0.075968140 0.195477960 C27 C 0.479275680 0.160285950 1.268455170 C28 C 1.257380070 0.370719280 0.189332930 C29 C 0.860117590 0.039490610 0.164994940 N1 N 0.448116920 0.217564700 1.157869250 N2 N 1.067539410 0.385072980 0.298790180 N3 N 0.751294160 0.121395250 0.279416830 H1 H 0.701000180 0.266811680 0.597430840 H2 H 0.393746380 0.243299610 1.175336590 H3 H 0.855892520 0.343776270 0.455080120 H4 H 1.011563210 0.410374800 0.318487360 H5 H 1.132285560 0.218552360 0.358048580 H6 H 0.536255750 0.257345090 0.898401880 H7 H 0.962895140 0.144939600 0.507414360 H8 H 0.692710630 0.207715720 0.445077140 H9 H 0.805354570 0.130141950 0.811468970 H10 H 0.965387730 0.079398330 0.347825110 H11 H 0.696136790 0.147375450 0.299152920 H12 H 0.886055640 0.003931730 0.098242620 H13 H 1.344171100 0.385900520 0.126313150 H14 H 0.446898410 0.143232790 1.370688920 H15 H 1.197514130 0.444127220 0.182717590 H16 H 0.321740630 0.207277090 1.397286710 H17 H 0.750375710 0.071303630 0.155301150 O1 O 0.663484480 0.113166750 1.095665970 O2 O 0.974221420 0.014597240 0.195303650 O3 O 1.298387200 0.284864220 0.215125550 #END data_TH1_01503 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 11.7843 _cell_length_b 25.8488 _cell_length_c 11.2764 _cell_angle_alpha 90.0 _cell_angle_beta 98.331 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.865699540 0.473002230 0.370320450 C2 C 0.439373200 0.572030110 0.169199710 C3 C 0.990881090 0.427802830 0.044519830 C4 C 0.730625690 0.552399450 0.360794770 C5 C 0.626145300 0.575184110 0.309818810 C6 C 1.213174110 0.451461430 0.005141200 C7 C 0.843500210 0.431749420 0.172453460 C8 C 1.028295520 0.411003620 -0.069856480 C9 C 0.549800600 0.548399020 0.223574070 C10 C 1.065513400 0.455057250 0.131456810 C11 C 0.496396360 0.647461100 0.296071260 C12 C 0.579143260 0.498447920 0.188745980 C13 C 0.825042030 0.421923070 0.417790330 C14 C 1.029129190 0.470791340 0.239606920 C15 C 0.726085130 0.422680570 0.211074850 C16 C 0.681080760 0.476150080 0.238398680 C17 C 0.810397370 0.354451620 0.561174570 C18 C 0.756979250 0.503466950 0.324926710 C19 C 0.855797760 0.402438650 0.531563590 C20 C 0.919306240 0.459092860 0.259015520 C21 C 0.686349800 0.276171870 0.506092800 C22 C 0.879161540 0.416421630 0.066951610 C23 C 0.704949790 0.347731410 0.360376910 C24 C 0.749181170 0.394559860 0.331315170 C25 C 0.734770130 0.326811630 0.475901130 C26 C 0.796998530 0.287329860 0.706176360 C27 C 1.145754740 0.425162060 -0.082091090 C28 C 0.419240610 0.623825870 0.212787300 C29 C 0.723927160 0.258809450 0.628449830 N1 N 1.175405530 0.466203230 0.109126830 N2 N 0.597049200 0.624340350 0.343895450 N3 N 0.839598490 0.333765570 0.674787150 H1 H 0.924227500 0.494097940 0.437071430 H2 H 1.228663930 0.485707710 0.171458080 H3 H 0.788950040 0.573399520 0.427283790 H4 H 0.651807120 0.643436250 0.405615230 H5 H 0.518543320 0.478852630 0.122151070 H6 H 1.087397680 0.491805190 0.306121630 H7 H 0.667649500 0.401618650 0.144417660 H8 H 0.914104100 0.423459760 0.598029110 H9 H 0.823799590 0.395388170 -0.001758120 H10 H 0.646548490 0.325503750 0.296778230 H11 H 0.893727120 0.353608710 0.735661270 H12 H 0.691712550 0.222208450 0.655983260 H13 H 0.340354460 0.643140910 0.176645080 H14 H 1.178133910 0.414044100 -0.163378410 H15 H 0.482927140 0.685920190 0.329541850 H16 H 1.300633900 0.462316480 -0.002343860 H17 H 0.825864080 0.275065260 0.797412630 O1 O 0.964494460 0.387218300 -0.146780710 O2 O 0.620313460 0.251475840 0.432990040 O3 O 0.371685110 0.549311020 0.093846910 #END data_TH1_01504 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,1/2+z 3 1/2-x,+y,1/2+z 4 1/2+x,-y,+z _cell_length_a 12.1356 _cell_length_b 11.5309 _cell_length_c 21.9773 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.009583520 0.326822170 0.314123860 C2 C -0.092317200 0.789849860 0.400438740 C3 C 0.137681470 0.409339290 0.136218540 C4 C 0.026389940 0.483500990 0.398050270 C5 C -0.000096590 0.596674710 0.417450490 C6 C 0.339463570 0.322226570 0.096423200 C7 C -0.000944220 0.422975190 0.214755210 C8 C 0.176759510 0.441357450 0.074329370 C9 C -0.063858950 0.670334860 0.380460780 C10 C 0.200663920 0.336695180 0.174156290 C11 C 0.011997640 0.746404940 0.493332790 C12 C -0.100944960 0.629498350 0.323702140 C13 C -0.104207380 0.276760280 0.300208400 C14 C 0.162795450 0.306883460 0.232758290 C15 C -0.108384790 0.461258610 0.244896350 C16 C -0.075170400 0.519068750 0.304692040 C17 C -0.252169700 0.138626610 0.303556130 C18 C -0.011080310 0.445975740 0.342280370 C19 C -0.144867370 0.172314040 0.320675050 C20 C 0.063106490 0.349940170 0.252394450 C21 C -0.430168900 0.175904080 0.247773830 C22 C 0.036144510 0.451975810 0.157571340 C23 C -0.273063180 0.316740070 0.245936840 C24 C -0.168351160 0.349757680 0.262596380 C25 C -0.316904940 0.210511790 0.266123760 C26 C -0.399277440 -0.000914030 0.307517030 C27 C 0.282979030 0.391616550 0.057695800 C28 C -0.048931530 0.821560490 0.459996900 C29 C -0.465779050 0.064103570 0.271657160 N1 N 0.300555450 0.294872740 0.153018540 N2 N 0.036305410 0.637111610 0.473277340 N3 N -0.295529410 0.034130710 0.323347440 H1 H 0.059039670 0.270469110 0.343142660 H2 H 0.345485260 0.242905780 0.180240240 H3 H 0.075652730 0.427342180 0.426940210 H4 H 0.081923190 0.584260280 0.499668770 H5 H -0.149849310 0.688323540 0.296297530 H6 H 0.212029720 0.250754530 0.261679100 H7 H -0.157758610 0.517530180 0.215919530 H8 H -0.095581010 0.116198860 0.349576090 H9 H -0.010378370 0.507689230 0.127265830 H10 H -0.324972310 0.370102780 0.217173210 H11 H -0.249063860 -0.017169910 0.350127450 H12 H -0.547464980 0.033982390 0.259929300 H13 H -0.066759210 0.907471560 0.477119400 H14 H 0.315967850 0.411665700 0.013205740 H15 H 0.044910690 0.768402720 0.537668340 H16 H 0.418476240 0.284485140 0.084869630 H17 H -0.424295690 -0.084173850 0.325682910 O1 O 0.123063260 0.504601370 0.040575760 O2 O -0.487890610 0.237352430 0.215152110 O3 O -0.147782720 0.855400820 0.368837830 #END data_TH1_01505 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 3/4-y,1/4+x,1/4+z 3 -x,1/2-y,+z 4 1/4+y,1/4-x,1/4+z 5 1/2+x,1/2+y,1/2+z 6 1/4-y,3/4+x,3/4+z 7 1/2-x,-y,1/2+z 8 3/4+y,3/4-x,3/4+z 9 -x,-y,-z 10 1/4+y,3/4-x,3/4-z 11 +x,1/2+y,-z 12 3/4-y,3/4+x,3/4-z 13 1/2-x,1/2-y,1/2-z 14 3/4+y,1/4-x,1/4-z 15 1/2+x,+y,1/2-z 16 1/4-y,1/4+x,1/4-z _cell_length_a 22.7683 _cell_length_b 22.7683 _cell_length_c 19.6009 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.353986270 0.582401330 0.325975630 C2 C 0.572326750 0.481384340 0.423188340 C3 C 0.402875420 0.621199750 0.118176690 C4 C 0.408505240 0.497337870 0.386681260 C5 C 0.462470830 0.474221120 0.409575500 C6 C 0.333612740 0.585258710 0.008592030 C7 C 0.419320400 0.625222730 0.239825030 C8 C 0.422408430 0.636116440 0.047888360 C9 C 0.515155350 0.505318920 0.399266170 C10 C 0.350627670 0.589650690 0.129576040 C11 C 0.516086300 0.396917470 0.465359630 C12 C 0.513291310 0.559930710 0.365717730 C13 C 0.353502990 0.642831020 0.359837620 C14 C 0.332522900 0.575753770 0.196447580 C15 C 0.450745690 0.640749850 0.306281630 C16 C 0.460661640 0.582559550 0.343335700 C17 C 0.314758590 0.723115270 0.425314510 C18 C 0.408071840 0.550883220 0.354018280 C19 C 0.308153570 0.666431350 0.397377510 C20 C 0.366755200 0.593520560 0.250565050 C21 C 0.374338810 0.814988190 0.444272790 C22 C 0.436920780 0.638749340 0.174522190 C23 C 0.412432120 0.729876230 0.376467030 C24 C 0.406062140 0.674559640 0.349158840 C25 C 0.366870250 0.755176860 0.415063520 C26 C 0.275090110 0.802995910 0.491047750 C27 C 0.383328590 0.615452760 -0.005890620 C28 C 0.568281870 0.424551090 0.457080050 C29 C 0.324015780 0.836137620 0.483111180 N1 N 0.317215980 0.572437400 0.074024840 N2 N 0.464444160 0.420481820 0.442592080 N3 N 0.269993690 0.748129130 0.463313950 H1 H 0.313425550 0.557940470 0.334228560 H2 H 0.279846860 0.549867850 0.082299990 H3 H 0.368093790 0.472986580 0.394889500 H4 H 0.426694180 0.398304550 0.449910500 H5 H 0.554606990 0.582774220 0.358564250 H6 H 0.292124750 0.551389570 0.204692640 H7 H 0.491245840 0.665171280 0.298036440 H8 H 0.267756240 0.642056370 0.405584640 H9 H 0.476899540 0.662976070 0.164035360 H10 H 0.451986160 0.755687880 0.369500070 H11 H 0.232744230 0.725109620 0.470583860 H12 H 0.326709910 0.879399630 0.505684500 H13 H 0.608393960 0.404762950 0.475664010 H14 H 0.395110410 0.624910240 -0.058204100 H15 H 0.512214280 0.354689330 0.490410750 H16 H 0.304043640 0.569557190 -0.030669910 H17 H 0.237274950 0.817963260 0.519720360 O1 O 0.467827870 0.663575480 0.036891940 O2 O 0.419426550 0.843651030 0.435890610 O3 O 0.618737660 0.507818080 0.414666380 #END data_TH1_01506 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,+z 3 1/4-x,1/4+y,1/4+z 4 1/4+x,1/4-y,1/4+z 5 +x,1/2+y,1/2+z 6 -x,1/2-y,1/2+z 7 1/4-x,3/4+y,3/4+z 8 1/4+x,3/4-y,3/4+z 9 1/2+x,+y,1/2+z 10 1/2-x,-y,1/2+z 11 3/4-x,1/4+y,3/4+z 12 3/4+x,1/4-y,3/4+z 13 1/2+x,1/2+y,+z 14 1/2-x,1/2-y,+z 15 3/4-x,3/4+y,1/4+z 16 3/4+x,3/4-y,1/4+z _cell_length_a 20.7456 _cell_length_b 53.4269 _cell_length_c 10.5919 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.632420870 0.675733900 0.794217610 C2 C 0.888326140 0.702789420 0.967269650 C3 C 0.680805110 0.640694910 0.439741200 C4 C 0.718712680 0.675196030 0.970896890 C5 C 0.781270720 0.682107150 1.009532310 C6 C 0.633861630 0.593454050 0.376295530 C7 C 0.686839620 0.674843170 0.588713120 C8 C 0.699449070 0.629753770 0.315924710 C9 C 0.822260160 0.695398520 0.927569840 C10 C 0.640366400 0.627615330 0.523597460 C11 C 0.863759760 0.682339690 1.169054270 C12 C 0.799961130 0.701720140 0.806215250 C13 C 0.604146720 0.700893800 0.753860520 C14 C 0.622989300 0.638172390 0.640758100 C15 C 0.707239830 0.700293020 0.640921530 C16 C 0.738920410 0.694989580 0.768343870 C17 C 0.526566010 0.734205410 0.744992760 C18 C 0.698241660 0.681646170 0.851581410 C19 C 0.545672320 0.710591500 0.791178480 C20 C 0.646192360 0.661510580 0.672052640 C21 C 0.546932270 0.772615810 0.612681790 C22 C 0.703747090 0.664510460 0.474400160 C23 C 0.626047030 0.737293500 0.625591000 C24 C 0.644772320 0.714248330 0.670567840 C25 C 0.566568460 0.747697740 0.662002840 C26 C 0.448201410 0.767342090 0.737462070 C27 C 0.672534060 0.605028600 0.291408560 C28 C 0.905557090 0.695120850 1.094936310 C29 C 0.484361440 0.781274710 0.657483190 N1 N 0.617866010 0.604181380 0.489230600 N2 N 0.803353760 0.675906900 1.128889990 N3 N 0.468056880 0.744490370 0.780650800 H1 H 0.601058290 0.665437810 0.858476860 H2 H 0.588936120 0.594856020 0.549376470 H3 H 0.687458380 0.664939600 1.034872840 H4 H 0.773944580 0.666394960 1.187377870 H5 H 0.832683730 0.711953010 0.745371070 H6 H 0.591751150 0.627923560 0.704795380 H7 H 0.738557120 0.710571770 0.576756260 H8 H 0.514442290 0.700330230 0.855180100 H9 H 0.734782950 0.674096370 0.407760660 H10 H 0.655732150 0.748147340 0.561590580 H11 H 0.439509960 0.734803410 0.840039870 H12 H 0.467315180 0.799287440 0.624975670 H13 H 0.953032390 0.699935290 1.129439410 H14 H 0.684312900 0.596048910 0.202849440 H15 H 0.875696240 0.676488250 1.264134630 H16 H 0.613420190 0.575089040 0.359745800 H17 H 0.401607710 0.773464060 0.771757490 O1 O 0.734668480 0.640858330 0.241531500 O2 O 0.581120890 0.784667190 0.540218280 O3 O 0.924796070 0.714374560 0.897176770 #END data_TH1_01507 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 40.1344 _cell_length_b 15.4395 _cell_length_c 14.0028 _cell_angle_alpha 90.0 _cell_angle_beta 144.2149 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.220024190 0.493173670 0.232229150 C2 C 0.018098930 0.663765630 -0.384304210 C3 C 0.292254280 0.399079660 0.136564970 C4 C 0.156214120 0.629827570 0.075584010 C5 C 0.106723290 0.669081120 -0.076715170 C6 C 0.405925770 0.429473890 0.353843570 C7 C 0.214134200 0.416234090 0.065625770 C8 C 0.314302050 0.364707870 0.095765340 C9 C 0.070408730 0.623052110 -0.222981530 C10 C 0.327707730 0.445980010 0.281433380 C11 C 0.045418270 0.793479910 -0.230467750 C12 C 0.084156830 0.537112200 -0.215295210 C13 C 0.195774600 0.411322620 0.221727800 C14 C 0.306349930 0.478262520 0.318900320 C15 C 0.153610320 0.406695100 -0.036343600 C16 C 0.132443110 0.498697220 -0.066761730 C17 C 0.180431530 0.305489300 0.309063310 C18 C 0.168547430 0.545641710 0.079211930 C19 C 0.206287380 0.382811580 0.337670530 C20 C 0.250192210 0.463227560 0.211521540 C21 C 0.116901350 0.176425260 0.132781450 C22 C 0.235054040 0.384771610 0.029261940 C23 C 0.134484210 0.288851330 0.048117240 C24 C 0.159685210 0.364301830 0.075834030 C25 C 0.144404430 0.258051880 0.164293740 C26 C 0.165669770 0.200270500 0.398937290 C27 C 0.374134050 0.383916330 0.216730870 C28 C 0.008729770 0.752869650 -0.375520030 C29 C 0.130616050 0.151612860 0.262426260 N1 N 0.383979610 0.459960320 0.386790870 N2 N 0.093090670 0.753652080 -0.084664650 N3 N 0.190119750 0.275015910 0.423179010 H1 H 0.247865910 0.529426670 0.344813190 H2 H 0.409271620 0.493534430 0.490380250 H3 H 0.183959050 0.665915990 0.187755130 H4 H 0.119137030 0.786467000 0.020145080 H5 H 0.055337860 0.503440600 -0.330066450 H6 H 0.334066600 0.514376940 0.431028090 H7 H 0.125812960 0.370499610 -0.148758330 H8 H 0.234025050 0.418934680 0.449804690 H9 H 0.208868910 0.348430690 -0.081231250 H10 H 0.106544980 0.250843560 -0.062052880 H11 H 0.215913630 0.309062090 0.526680420 H12 H 0.111927550 0.092776660 0.246833710 H13 H -0.028628820 0.786138470 -0.488836030 H14 H 0.392736080 0.360667890 0.194128970 H15 H 0.039162760 0.859640950 -0.221514230 H16 H 0.450432490 0.444370790 0.445080850 H17 H 0.176349120 0.182879610 0.496538670 O1 O 0.284065050 0.323686410 -0.029948700 O2 O 0.085370680 0.134126540 0.007350210 O3 O -0.014092710 0.624723430 -0.513191460 #END data_TH1_01508 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,+y,1/2-z 4 1/2-x,1/2-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,-y,1/2+z 8 1/2+x,1/2+y,1/2-z _cell_length_a 36.0917 _cell_length_b 22.554 _cell_length_c 10.3255 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.295582460 0.387149150 0.080166750 C2 C 0.293825760 0.331225520 -0.468022350 C3 C 0.204611750 0.510988910 0.096326000 C4 C 0.294645990 0.308209860 -0.101966760 C5 C 0.294224240 0.296399600 -0.236055890 C6 C 0.147659280 0.498465160 0.276613520 C7 C 0.262122290 0.475389430 0.005420520 C8 C 0.174128280 0.555344480 0.096384100 C9 C 0.294265090 0.343136470 -0.326384790 C10 C 0.204917900 0.463599910 0.185011910 C11 C 0.293332710 0.225681510 -0.410345160 C12 C 0.294729800 0.401974160 -0.281060760 C13 C 0.329613470 0.427001730 0.092878180 C14 C 0.233967910 0.421801660 0.184096350 C15 C 0.295663830 0.474329070 -0.084791840 C16 C 0.295140290 0.413584790 -0.150225700 C17 C 0.387651060 0.460878150 0.179242550 C18 C 0.295096870 0.366241060 -0.060541610 C19 C 0.358119800 0.419952160 0.180174680 C20 C 0.262096400 0.428010040 0.095013770 C21 C 0.419044770 0.551686670 0.088631500 C22 C 0.233747090 0.516144490 0.006459990 C23 C 0.358523200 0.514279250 0.002506620 C24 C 0.329676720 0.474379960 0.003280330 C25 C 0.388052520 0.508252610 0.090524880 C26 C 0.445765860 0.494030150 0.267220630 C27 C 0.145696310 0.545026250 0.194055010 C28 C 0.293347110 0.268536280 -0.502237530 C29 C 0.447845360 0.540526480 0.184523540 N1 N 0.176207120 0.458640890 0.273332150 N2 N 0.293757530 0.238542920 -0.280947370 N3 N 0.416747120 0.455063390 0.265755760 H1 H 0.295546610 0.350603590 0.149316470 H2 H 0.176482500 0.424698550 0.336702050 H3 H 0.294609290 0.271820890 -0.033055590 H4 H 0.293727030 0.205170450 -0.216142420 H5 H 0.294744890 0.436952620 -0.353060700 H6 H 0.233943750 0.385392230 0.252956160 H7 H 0.295696590 0.510819200 -0.153837420 H8 H 0.358074380 0.383547410 0.249046020 H9 H 0.232702150 0.553119620 -0.060511680 H10 H 0.359651890 0.551219560 -0.064539920 H11 H 0.416402670 0.421132830 0.329151690 H12 H 0.471169000 0.570591050 0.188096610 H13 H 0.293002690 0.256935600 -0.603865780 H14 H 0.122745330 0.575774020 0.199074740 H15 H 0.292985770 0.178884980 -0.433900270 H16 H 0.126804250 0.490082250 0.349796090 H17 H 0.466890400 0.485029100 0.339096340 O1 O 0.173356830 0.596962900 0.019826900 O2 O 0.419896950 0.593297320 0.012064860 O3 O 0.293841750 0.371362780 -0.548309510 #END data_TH1_01509 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,1/2+z 3 1/2-x,1/2+y,1/2+z 4 1/2+x,1/2-y,+z _cell_length_a 15.2049 _cell_length_b 22.8548 _cell_length_c 9.4015 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.917900270 0.330892670 0.797505570 C2 C 1.050300490 0.357669320 1.372336550 C3 C 0.667721870 0.418148300 0.840375640 C4 C 1.043491600 0.362632630 0.966852530 C5 C 1.073347930 0.368479380 1.108128850 C6 C 0.615287550 0.504994110 0.650251800 C7 C 0.776491590 0.347712890 0.916147040 C8 C 0.580578020 0.446364120 0.861579010 C9 C 1.019523570 0.351711160 1.222905440 C10 C 0.722911930 0.434660350 0.727086200 C11 C 1.186991140 0.397062140 1.271914790 C12 C 0.935284780 0.328975600 1.194813530 C13 C 0.892547260 0.266252770 0.792105670 C14 C 0.805409030 0.407602470 0.707982500 C15 C 0.817129970 0.299584060 1.007766940 C16 C 0.906034050 0.323240070 1.056997130 C17 C 0.888721800 0.168208460 0.700475040 C18 C 0.960748000 0.340240690 0.942702250 C19 C 0.918063580 0.226570840 0.689904370 C20 C 0.831279050 0.364701590 0.801934810 C21 C 0.802827790 0.089243540 0.825930280 C22 C 0.695993490 0.374168010 0.934623520 C23 C 0.809224430 0.192228640 0.916465180 C24 C 0.837794870 0.249209820 0.906315940 C25 C 0.834180230 0.150666170 0.813670200 C26 C 0.885776790 0.070308750 0.606820090 C27 C 0.559107750 0.491174380 0.756886220 C28 C 1.138577420 0.381778720 1.386996280 C29 C 0.833272430 0.050596210 0.712876070 N1 N 0.694912480 0.477956360 0.634511600 N2 N 1.156207820 0.390852190 1.136104610 N3 N 0.913166520 0.127211520 0.599464390 H1 H 0.960141380 0.344019670 0.709365430 H2 H 0.734507940 0.489701930 0.553522500 H3 H 1.085544700 0.375704500 0.879027550 H4 H 1.194607560 0.402825530 1.053817100 H5 H 0.895453920 0.316476940 1.285485600 H6 H 0.847506440 0.420663880 0.620203710 H7 H 0.774950320 0.286481390 1.095774740 H8 H 0.960134610 0.239661560 0.602118450 H9 H 0.651983500 0.362450250 1.020744190 H10 H 0.767190750 0.177342340 1.002275190 H11 H 0.952195410 0.139859920 0.518559450 H12 H 0.812707180 0.005309700 0.715738430 H13 H 1.164779800 0.387226360 1.493123590 H14 H 0.496563180 0.513365410 0.766500890 H15 H 1.252687300 0.415031490 1.280702000 H16 H 0.600481070 0.538154100 0.571495340 H17 H 0.909050410 0.042253550 0.521932680 O1 O 0.531523490 0.432589950 0.959718840 O2 O 0.755219810 0.073095530 0.923794180 O3 O 1.004347060 0.343314280 1.473852390 #END data_TH1_01510 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,-z _cell_length_a 17.3111 _cell_length_b 13.4524 _cell_length_c 18.9874 _cell_angle_alpha 90.0 _cell_angle_beta 74.5082 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.297160240 1.117628050 0.722039310 C2 C 0.057549270 1.318978200 0.611206670 C3 C 0.260436740 1.266203190 0.929716940 C4 C 0.176586460 1.107469460 0.665778760 C5 C 0.119240940 1.159106290 0.639275880 C6 C 0.239041690 1.159587970 1.059401070 C7 C 0.282889250 1.266921540 0.798580250 C8 C 0.248096330 1.322303100 0.999326100 C9 C 0.117736160 1.263714260 0.639025030 C10 C 0.261385030 1.161585860 0.928840670 C11 C 0.007099700 1.155540000 0.587033400 C12 C 0.174344280 1.316278220 0.665642050 C13 C 0.375522250 1.162726820 0.676271740 C14 C 0.273148010 1.109153980 0.862511970 C15 C 0.295648130 1.310998050 0.722177270 C16 C 0.230355050 1.266005510 0.691532540 C17 C 0.509865270 1.163936780 0.598138870 C18 C 0.231214430 1.160943680 0.691474000 C19 C 0.441968650 1.110751770 0.637827350 C20 C 0.283715860 1.161859660 0.798462480 C21 C 0.581119480 1.325451340 0.556081130 C22 C 0.271403960 1.317971030 0.863369400 C23 C 0.441064720 1.319574600 0.637550890 C24 C 0.374744800 1.267790120 0.676321070 C25 C 0.509873050 1.268562750 0.597731600 C26 C 0.644416920 1.163420270 0.519907040 C27 C 0.237481580 1.260072740 1.064049500 C28 C 0.002385520 1.255969820 0.585267130 C29 C 0.648346760 1.263956700 0.517236120 N1 N 0.250572990 1.110844970 0.994220680 N2 N 0.063445500 1.107579370 0.613063940 N3 N 0.577669000 1.113937280 0.558907720 H1 H 0.297791560 1.036568120 0.721984530 H2 H 0.251274580 1.035989110 0.993465750 H3 H 0.177234720 1.026728100 0.665736090 H4 H 0.064629480 1.032731970 0.613298630 H5 H 0.171595180 1.396755570 0.664717040 H6 H 0.273781160 1.028412260 0.862430980 H7 H 0.295013320 1.391935350 0.722237280 H8 H 0.442579790 1.030009950 0.637788180 H9 H 0.270361180 1.398478090 0.865890730 H10 H 0.442973750 1.400109620 0.636136570 H11 H 0.577531800 1.039073480 0.559276520 H12 H 0.702026240 1.300934610 0.485889220 H13 H -0.042888500 1.291723580 0.564343660 H14 H 0.228227640 1.296454740 1.116443680 H15 H -0.033341420 1.107517220 0.567996900 H16 H 0.231270610 1.112135520 1.106873340 H17 H 0.693741170 1.116507810 0.491412270 O1 O 0.247053530 1.413511510 1.001231310 O2 O 0.582310730 1.416680790 0.555060700 O3 O 0.055242220 1.410164510 0.610553400 #END data_TH1_01511 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,1/2+y,1/2-z 4 1/2-x,-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,1/2-y,1/2+z 8 1/2+x,+y,1/2-z _cell_length_a 14.9913 _cell_length_b 12.7569 _cell_length_c 30.5985 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.465365570 0.417583100 0.354305520 C2 C 0.812530050 0.405795390 0.437785840 C3 C 0.342493180 0.149860340 0.415896640 C4 C 0.590277920 0.513609120 0.396921710 C5 C 0.674896360 0.507629160 0.416883660 C6 C 0.174912170 0.163826460 0.454937580 C7 C 0.463159710 0.233031340 0.376733640 C8 C 0.304169620 0.054394560 0.436514560 C9 C 0.723234590 0.413044020 0.416842190 C10 C 0.295633250 0.245466890 0.415943210 C11 C 0.793640630 0.591519310 0.456499990 C12 C 0.685939520 0.324252870 0.396572140 C13 C 0.485532120 0.378214120 0.308202090 C14 C 0.332610240 0.335498480 0.396288500 C15 C 0.553346880 0.241820380 0.353782940 C16 C 0.603359240 0.329942590 0.377074770 C17 C 0.485440870 0.379857840 0.229724700 C18 C 0.555517840 0.425411680 0.377345090 C19 C 0.461569840 0.426806020 0.269768910 C20 C 0.415398300 0.328555060 0.377005830 C21 C 0.558581940 0.234530800 0.186931520 C22 C 0.426963590 0.145238430 0.395931100 C23 C 0.556580060 0.237013470 0.268778420 C24 C 0.533334570 0.282718230 0.307892400 C25 C 0.533042260 0.284776550 0.228959170 C26 C 0.484547120 0.383063680 0.151141460 C27 C 0.216426140 0.069562160 0.456028440 C28 C 0.843559430 0.503064670 0.457614060 C29 C 0.530267630 0.291777900 0.148115180 N1 N 0.212520180 0.249775310 0.435618040 N2 N 0.711759980 0.594871980 0.436865950 N3 N 0.462360520 0.426674920 0.190486580 H1 H 0.428482580 0.491260970 0.354526430 H2 H 0.179107640 0.318265120 0.435612620 H3 H 0.553516130 0.586981450 0.397135510 H4 H 0.677053300 0.662467170 0.436858880 H5 H 0.724825660 0.252624080 0.397104200 H6 H 0.295896400 0.408904090 0.396500740 H7 H 0.590171330 0.168251960 0.353565580 H8 H 0.424826470 0.500190800 0.270000400 H9 H 0.461327220 0.070483570 0.396445320 H10 H 0.593205740 0.163860100 0.267078930 H11 H 0.428299720 0.494705860 0.191111420 H12 H 0.546821540 0.259260180 0.116495410 H13 H 0.908103660 0.502912790 0.473406210 H14 H 0.184923830 0.003019130 0.471569140 H15 H 0.815583240 0.664511180 0.471043630 H16 H 0.109731050 0.176594340 0.469255340 H17 H 0.462958120 0.426697020 0.122674910 O1 O 0.343988470 -0.029679450 0.436824160 O2 O 0.600058670 0.151631500 0.185577350 O3 O 0.855704840 0.324041140 0.438107540 #END data_TH1_01512 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 12.5881 _cell_length_b 10.9525 _cell_length_c 23.0711 _cell_angle_alpha 90.0 _cell_angle_beta 77.0319 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.399357080 0.241721080 0.787493260 C2 C 0.270518210 0.584912290 0.624517250 C3 C 0.083856170 0.155374290 0.897816970 C4 C 0.407101150 0.310488840 0.679217940 C5 C 0.374014430 0.395830490 0.641029180 C6 C 0.016484390 -0.085604290 0.921156530 C7 C 0.221608290 0.298586110 0.849745660 C8 C -0.025982060 0.132341350 0.936245760 C9 C 0.305933180 0.494338140 0.664349770 C10 C 0.152796880 0.058181620 0.873589130 C11 C 0.377331350 0.465208390 0.541739700 C12 C 0.271187740 0.506616650 0.726441380 C13 C 0.449910880 0.324450070 0.827340500 C14 C 0.256798220 0.081088360 0.837213220 C15 C 0.273486010 0.422979930 0.831721380 C16 C 0.303395040 0.423408480 0.763781310 C17 C 0.585478460 0.394590890 0.878042040 C18 C 0.371784170 0.324903660 0.739783910 C19 C 0.550768800 0.309651400 0.840237960 C20 C 0.290040720 0.200151280 0.825698400 C21 C 0.553941370 0.583236100 0.942201040 C22 C 0.120129980 0.276055400 0.885241690 C23 C 0.415580300 0.505771330 0.888273390 C24 C 0.381566380 0.422955670 0.851387430 C25 C 0.518213650 0.493089930 0.902281600 C26 C 0.722352480 0.463196140 0.928429490 C27 C -0.053744240 0.003611040 0.945829310 C28 C 0.312001020 0.561904250 0.561257220 C29 C 0.661696230 0.559858050 0.953194450 N1 N 0.116874000 -0.060484110 0.886041440 N2 N 0.408055970 0.383967440 0.579905930 N3 N 0.686433710 0.382337870 0.891911450 H1 H 0.452117620 0.165735040 0.768952810 H2 H 0.166337880 -0.129888570 0.868659620 H3 H 0.459651380 0.234785680 0.660768760 H4 H 0.456762300 0.313409460 0.563316670 H5 H 0.218816410 0.583422490 0.742989720 H6 H 0.309379390 0.005429360 0.818735700 H7 H 0.220798110 0.498845720 0.850233420 H8 H 0.603299340 0.233948820 0.821766050 H9 H 0.065132140 0.348840890 0.904567470 H10 H 0.365729370 0.582561080 0.907648680 H11 H 0.734429760 0.311789590 0.874518140 H12 H 0.692386860 0.622225560 0.981913540 H13 H 0.289121100 0.624582510 0.529936990 H14 H -0.132623520 -0.019206680 0.973412390 H15 H 0.408946310 0.446647530 0.494926060 H16 H -0.002701900 -0.181720230 0.927772860 H17 H 0.802566540 0.444356210 0.936079020 O1 O -0.087298660 0.215838960 0.957774590 O2 O 0.496468420 0.669705340 0.963792760 O3 O 0.211152610 0.671394170 0.643985800 #END data_TH1_01513 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,+z 3 1/4-x,1/4+y,1/4+z 4 1/4+x,1/4-y,1/4+z 5 +x,1/2+y,1/2+z 6 -x,1/2-y,1/2+z 7 1/4-x,3/4+y,3/4+z 8 1/4+x,3/4-y,3/4+z 9 1/2+x,+y,1/2+z 10 1/2-x,-y,1/2+z 11 3/4-x,1/4+y,3/4+z 12 3/4+x,1/4-y,3/4+z 13 1/2+x,1/2+y,+z 14 1/2-x,1/2-y,+z 15 3/4-x,3/4+y,1/4+z 16 3/4+x,3/4-y,1/4+z _cell_length_a 36.9177 _cell_length_b 10.2852 _cell_length_c 33.3497 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.189939450 0.513801090 0.486112890 C2 C 0.048198420 0.431310620 0.415584830 C3 C 0.184901810 0.927426370 0.506802710 C4 C 0.129401880 0.386606720 0.484992160 C5 C 0.095146580 0.369525750 0.467051960 C6 C 0.201854520 1.034216260 0.581297860 C7 C 0.178550350 0.738070680 0.464545230 C8 C 0.182585920 1.070857070 0.511789950 C9 C 0.084255280 0.448427050 0.434745480 C10 C 0.195401410 0.846667110 0.538830030 C11 C 0.038280890 0.255834090 0.464213630 C12 C 0.108051320 0.544869670 0.420534520 C13 C 0.215224090 0.502462950 0.450021170 C14 C 0.197510340 0.710777550 0.533760260 C15 C 0.170455580 0.660923430 0.426441440 C16 C 0.141494070 0.561683430 0.438008250 C17 C 0.266019640 0.425523280 0.411810810 C18 C 0.152099190 0.481784520 0.470429940 C19 C 0.245489020 0.424645100 0.447461120 C20 C 0.189133250 0.658073460 0.496952480 C21 C 0.277228390 0.506383570 0.341546870 C22 C 0.176508570 0.870681430 0.469548060 C23 C 0.224724250 0.583099780 0.382815370 C24 C 0.204654700 0.582373090 0.417587590 C25 C 0.255790400 0.504645190 0.379291520 C26 C 0.317065070 0.347180570 0.374083030 C27 C 0.191953140 1.117298820 0.551755630 C28 C 0.026156240 0.328345110 0.433081870 C29 C 0.308722370 0.420938980 0.341730660 N1 N 0.203643620 0.902790460 0.575457680 N2 N 0.071667550 0.274717280 0.480978410 N3 N 0.296607030 0.348428170 0.408257600 H1 H 0.198106210 0.452131800 0.511128120 H2 H 0.211150710 0.844820600 0.598332760 H3 H 0.137546840 0.325203280 0.509910610 H4 H 0.079515730 0.218377110 0.504099170 H5 H 0.098861630 0.604009470 0.395627280 H6 H 0.205643690 0.649312060 0.558668830 H7 H 0.162299820 0.722506100 0.401466120 H8 H 0.253617670 0.363235720 0.472384720 H9 H 0.168518650 0.935504460 0.445493500 H10 H 0.217572330 0.642909240 0.357249740 H11 H 0.303876650 0.291891020 0.431563710 H12 H 0.325451320 0.417815850 0.315124670 H13 H -0.000400230 0.311040070 0.420470560 H14 H 0.190794320 1.220814560 0.557315270 H15 H 0.022297190 0.178924030 0.477601680 H16 H 0.208907580 1.066905490 0.611169750 H17 H 0.340347300 0.283131450 0.374775100 O1 O 0.173477410 1.142912000 0.484235610 O2 O 0.268760780 0.574723390 0.312864960 O3 O 0.038200340 0.499147150 0.387397210 #END data_TH1_01514 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 44.5226 _cell_length_b 12.729 _cell_length_c 38.4674 _cell_angle_alpha 90.0 _cell_angle_beta 16.4143 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.143825200 0.633485230 0.742048280 C2 C -0.151343060 0.772076590 1.176089360 C3 C 0.085879800 0.870040610 0.728346650 C4 C 0.108135730 0.683383700 0.845891410 C5 C 0.034006980 0.717172490 0.953306610 C6 C 0.252185390 0.981746310 0.513272880 C7 C 0.026464470 0.737749020 0.834915700 C8 C 0.060061940 0.950452660 0.730270910 C9 C -0.072456390 0.736429490 1.062247430 C10 C 0.191728430 0.850268260 0.620702480 C11 C -0.005112800 0.764678030 1.055880440 C12 C -0.104082030 0.721503940 1.062619180 C13 C 0.088874120 0.536369730 0.788178520 C14 C 0.215291380 0.773820730 0.619923350 C15 C -0.052485920 0.668546250 0.942215610 C16 C -0.031841130 0.688533720 0.957867500 C17 C 0.072018710 0.356906110 0.788451030 C18 C 0.074832530 0.669467110 0.849077760 C19 C 0.133957760 0.438622910 0.733895860 C20 C 0.133104780 0.718658320 0.726196450 C21 C -0.100387220 0.289206690 0.955114240 C22 C 0.003616960 0.812389450 0.835503620 C23 C -0.078126710 0.475509490 0.950055230 C24 C -0.017792260 0.555360390 0.896934630 C25 C -0.034295420 0.374770480 0.896750210 C26 C 0.056900790 0.176882150 0.786920840 C27 C 0.152221940 1.004579460 0.613591540 C28 C -0.108571030 0.784567060 1.163569950 C29 C -0.045713310 0.188803780 0.890956940 N1 N 0.272514990 0.907130040 0.515391280 N2 N 0.064903050 0.731952860 0.953210970 N3 N 0.114941880 0.257690350 0.736194240 H1 H 0.226119060 0.618792550 0.658137540 H2 H 0.348194820 0.892852350 0.438472260 H3 H 0.190114930 0.668742900 0.762289490 H4 H 0.141121380 0.718132890 0.875157030 H5 H -0.186588840 0.737009900 1.147929360 H6 H 0.297250350 0.759159230 0.536363450 H7 H -0.134653480 0.683225000 1.025997000 H8 H 0.215933150 0.424015980 0.650309980 H9 H -0.077010560 0.829467400 0.916847720 H10 H -0.160179710 0.486720440 1.033398490 H11 H 0.191029330 0.245084520 0.658702340 H12 H -0.089524950 0.123341740 0.928829730 H13 H -0.162010160 0.810370300 1.243201410 H14 H 0.138722070 1.064058170 0.608992730 H15 H 0.028091190 0.773498740 1.044831630 H16 H 0.321618330 1.021119250 0.425819140 H17 H 0.098837230 0.102909440 0.737993010 O1 O -0.031712530 0.968860370 0.823208120 O2 O -0.193215240 0.303219960 1.049516780 O3 O -0.244512250 0.789315220 1.271969580 #END data_TH1_01515 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,1/2+z 3 1/2-x,1/2+y,1/2+z 4 1/2+x,1/2-y,+z _cell_length_a 14.7572 _cell_length_b 18.4878 _cell_length_c 11.1751 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.774874850 0.689687420 0.752977010 C2 C 0.418697940 0.560163400 0.706287670 C3 C 0.924673240 0.505995430 0.885376000 C4 C 0.632935830 0.664231650 0.623341880 C5 C 0.546547340 0.632000360 0.615451790 C6 C 1.086938810 0.462620240 0.779756620 C7 C 0.797495540 0.588163620 0.891040270 C8 C 0.972722810 0.442180200 0.935719410 C9 C 0.509731880 0.594368630 0.713552140 C10 C 0.959877480 0.543968150 0.786606730 C11 C 0.412630150 0.606197800 0.500490120 C12 C 0.560375890 0.589293420 0.819919510 C13 C 0.764523760 0.737380350 0.863768150 C14 C 0.913747720 0.604415510 0.739614350 C15 C 0.708361570 0.620425190 0.935581840 C16 C 0.644703450 0.620714650 0.827780920 C17 C 0.772959330 0.845901250 0.981326470 C18 C 0.680885730 0.658355990 0.728605500 C19 C 0.786751220 0.809553390 0.871909750 C20 C 0.833590560 0.625820970 0.791826820 C21 C 0.722181090 0.846857620 1.196685070 C22 C 0.842613990 0.529180130 0.936788880 C23 C 0.714969090 0.735348190 1.069738640 C24 C 0.728388200 0.699784020 0.963020670 C25 C 0.737023940 0.809096450 1.080843240 C26 C 0.782018750 0.955190200 1.097425440 C27 C 1.056811700 0.423756110 0.874482120 C28 C 0.373342990 0.569281270 0.591419190 C29 C 0.747748040 0.923004070 1.196451260 N1 N 1.040644490 0.521022920 0.736197990 N2 N 0.496559530 0.636890280 0.510882990 N3 N 0.794608780 0.918474390 0.992524380 H1 H 0.802758470 0.718718950 0.676427780 H2 H 1.065710830 0.548274180 0.665532480 H3 H 0.660736370 0.693152220 0.547113160 H4 H 0.523036120 0.663839000 0.440799210 H5 H 0.530145460 0.559953260 0.893808250 H6 H 0.941496160 0.633349570 0.663366430 H7 H 0.680522810 0.591432500 1.012011770 H8 H 0.814529800 0.838453850 0.795646200 H9 H 0.817313020 0.498799370 1.012728530 H10 H 0.687439920 0.708558080 1.147990590 H11 H 0.820314130 0.944702400 0.921202440 H12 H 0.738598190 0.953518620 1.278135630 H13 H 0.306841090 0.545608930 0.580419550 H14 H 1.094985050 0.377808400 0.906846660 H15 H 0.379979380 0.613540990 0.414534380 H16 H 1.149238740 0.449754160 0.733133700 H17 H 0.801391870 1.011690390 1.095547230 O1 O 0.943120990 0.408346970 1.021766610 O2 O 0.690950590 0.815713150 1.284488740 O3 O 0.385438350 0.527103950 0.790814650 #END data_TH1_01516 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 3/4-y,1/4+x,1/4+z 3 -x,1/2-y,+z 4 1/4+y,1/4-x,1/4+z 5 1/2+x,1/2+y,1/2+z 6 1/4-y,3/4+x,3/4+z 7 1/2-x,-y,1/2+z 8 3/4+y,3/4-x,3/4+z 9 -x,-y,-z 10 1/4+y,3/4-x,3/4-z 11 +x,1/2+y,-z 12 3/4-y,3/4+x,3/4-z 13 1/2-x,1/2-y,1/2-z 14 3/4+y,1/4-x,1/4-z 15 1/2+x,+y,1/2-z 16 1/4-y,1/4+x,1/4-z _cell_length_a 22.4219 _cell_length_b 22.4219 _cell_length_c 21.1959 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.417271560 0.573404050 0.168442170 C2 C 0.171927690 0.499138460 0.131930610 C3 C 0.508302130 0.416201380 0.101406970 C4 C 0.312146630 0.595194610 0.123363260 C5 C 0.252866800 0.575588150 0.115448160 C6 C 0.599403340 0.423585340 0.012260670 C7 C 0.434575170 0.465423320 0.166150900 C8 C 0.537741030 0.360175740 0.080441630 C9 C 0.234325070 0.520280880 0.139979090 C10 C 0.525779660 0.471911930 0.077023950 C11 C 0.154164670 0.592711870 0.074907950 C12 C 0.275815750 0.484688440 0.172595400 C13 C 0.424791740 0.569490090 0.239954610 C14 C 0.497559100 0.524755550 0.097250640 C15 C 0.384127680 0.470991120 0.214233210 C16 C 0.333691600 0.503751030 0.180363630 C17 C 0.450639260 0.602922530 0.344056880 C18 C 0.351732050 0.559389370 0.155498300 C19 C 0.446506600 0.613766130 0.278677000 C20 C 0.452557580 0.521082470 0.141291540 C21 C 0.437018640 0.535772090 0.438339310 C22 C 0.462171080 0.413893920 0.146356280 C23 C 0.410854490 0.503354480 0.328691260 C24 C 0.406792320 0.513857470 0.264868220 C25 C 0.432865350 0.547720400 0.369471710 C26 C 0.476830930 0.637312980 0.447894800 C27 C 0.584754360 0.368635640 0.033807460 C28 C 0.133466920 0.540058710 0.097303140 C29 C 0.460513420 0.585262750 0.475346490 N1 N 0.571189710 0.474041650 0.032793200 N2 N 0.211939670 0.610511670 0.083359080 N3 N 0.472288450 0.646496650 0.384303790 H1 H 0.431165880 0.616333920 0.149244150 H2 H 0.583624100 0.513952130 0.015410270 H3 H 0.326005420 0.637952060 0.104246420 H4 H 0.225304810 0.650067710 0.065842970 H5 H 0.260148170 0.442352010 0.190900760 H6 H 0.511383920 0.567526870 0.078140870 H7 H 0.370255320 0.428124050 0.233397660 H8 H 0.460346340 0.656521140 0.259538600 H9 H 0.449760040 0.370324000 0.164212250 H10 H 0.397546120 0.461343500 0.349722270 H11 H 0.484981370 0.685962140 0.366016480 H12 H 0.464649780 0.579360820 0.525800200 H13 H 0.087505060 0.527231690 0.089844260 H14 H 0.607910740 0.329558740 0.016635500 H15 H 0.126261870 0.623686890 0.049088390 H16 H 0.634196980 0.430747850 -0.022372470 H17 H 0.494372850 0.674571170 0.474611530 O1 O 0.523132260 0.311173230 0.101126350 O2 O 0.421765800 0.487929810 0.461405810 O3 O 0.154902800 0.451051770 0.152950300 #END data_TH1_01517 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,1/2+y,1/2-z 4 1/2-x,-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,1/2-y,1/2+z 8 1/2+x,+y,1/2-z _cell_length_a 22.3471 _cell_length_b 25.3785 _cell_length_c 10.6825 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.383829150 0.889111350 0.263837700 C2 C 0.603280320 0.792029800 0.439301260 C3 C 0.453713640 1.037551210 0.132165550 C4 C 0.455552470 0.808951480 0.264838210 C5 C 0.509270240 0.786689810 0.309523420 C6 C 0.427160730 1.075324030 -0.106482300 C7 C 0.442869420 0.969855560 0.289469270 C8 C 0.479344950 1.089046890 0.092982410 C9 C 0.546529750 0.815098450 0.391557410 C10 C 0.416816080 1.008278960 0.051136140 C11 C 0.578018450 0.713821370 0.314995300 C12 C 0.529450970 0.866151640 0.428520290 C13 C 0.352282290 0.904075590 0.385620950 C14 C 0.392745850 0.959496650 0.089281600 C15 C 0.451911600 0.942444950 0.415374020 C16 C 0.477039740 0.887942900 0.384998020 C17 C 0.271760410 0.908742340 0.534066230 C18 C 0.440025600 0.858989220 0.302663810 C19 C 0.294193410 0.891869440 0.417392680 C20 C 0.405876610 0.940855330 0.207186630 C21 C 0.284935180 0.955628590 0.740250820 C22 C 0.466320650 1.017461280 0.252080930 C23 C 0.367277340 0.949487740 0.581840760 C24 C 0.389246780 0.933054660 0.468003240 C25 C 0.308099940 0.937625060 0.616965930 C26 C 0.190512780 0.912948360 0.681355160 C27 C 0.462921270 1.105411860 -0.033202490 C28 C 0.615830300 0.738998460 0.393996790 C29 C 0.223068640 0.940829510 0.765318940 N1 N 0.404490310 1.028149880 -0.066818320 N2 N 0.526201450 0.736461490 0.273288020 N3 N 0.213539780 0.897131250 0.568881840 H1 H 0.355290760 0.866754950 0.200309730 H2 H 0.378077790 1.007139160 -0.124643110 H3 H 0.427114040 0.786697040 0.201555300 H4 H 0.499475060 0.716206810 0.214578610 H5 H 0.559108580 0.886992490 0.491738010 H6 H 0.364317390 0.937214270 0.026034510 H7 H 0.480409430 0.964768970 0.478797950 H8 H 0.265777570 0.869603160 0.354088900 H9 H 0.494869010 1.040944870 0.312230050 H10 H 0.394102680 0.971784790 0.647734760 H11 H 0.187616800 0.876460820 0.509418560 H12 H 0.203571380 0.952776280 0.853531700 H13 H 0.656499160 0.720028080 0.425324820 H14 H 0.480162920 1.142558690 -0.067284550 H15 H 0.586583610 0.674422480 0.280361970 H16 H 0.414477490 1.086829140 -0.200453070 H17 H 0.144498440 0.901594270 0.698327500 O1 O 0.511622530 1.115150540 0.162252900 O2 O 0.315907570 0.980864990 0.813809880 O3 O 0.636379850 0.816172440 0.510850910 #END data_TH1_01518 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 18.4598 _cell_length_b 10.2266 _cell_length_c 14.5508 _cell_angle_alpha 90.0 _cell_angle_beta 114.1203 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.247499660 0.749370320 0.033661230 C2 C 0.228177100 1.310696020 0.075754870 C3 C 0.475315310 0.723301670 0.017693730 C4 C 0.223304190 0.946372760 0.129401980 C5 C 0.219134430 1.083350300 0.137171790 C6 C 0.592132770 0.551415290 0.139985530 C7 C 0.343526930 0.813548340 -0.034924930 C8 C 0.552473840 0.719459250 0.008147730 C9 C 0.232421440 1.166106010 0.068316540 C10 C 0.461087370 0.642267170 0.086747790 C11 C 0.197450070 1.271032060 0.222297360 C12 C 0.249979600 1.110260580 -0.008600070 C13 C 0.188906270 0.725322200 -0.075034700 C14 C 0.387692650 0.646712440 0.095154230 C15 C 0.272311250 0.900180960 -0.094553220 C16 C 0.254076980 0.976592280 -0.016296610 C17 C 0.079212830 0.625150910 -0.210313540 C18 C 0.240602370 0.894590650 0.053336690 C19 C 0.128240760 0.635085320 -0.106673790 C20 C 0.330003830 0.731642020 0.034721530 C21 C 0.040645760 0.696540150 -0.389990360 C22 C 0.415196110 0.809072820 -0.043029420 C23 C 0.154437640 0.797400380 -0.245864330 C24 C 0.202351050 0.807228570 -0.144741310 C25 C 0.091960720 0.706129280 -0.280513120 C26 C -0.030846530 0.523472070 -0.344639000 C27 C 0.609626340 0.626641910 0.075170570 C28 C 0.209585040 1.356036520 0.158603870 C29 C -0.021802450 0.598331860 -0.416020270 N1 N 0.520365250 0.557962470 0.146407250 N2 N 0.201885890 1.138590890 0.212800710 N3 N 0.017688190 0.535412450 -0.244634010 H1 H 0.237102330 0.686151620 0.087411150 H2 H 0.510055900 0.500066630 0.195765000 H3 H 0.212954140 0.883366970 0.182927040 H4 H 0.192404320 1.079191920 0.261989060 H5 H 0.259909250 1.176620480 -0.060395520 H6 H 0.377309640 0.583760260 0.148682840 H7 H 0.282699110 0.963304910 -0.148216700 H8 H 0.117903610 0.572123440 -0.053115790 H9 H 0.428001690 0.870164600 -0.095437600 H10 H 0.162699960 0.858295270 -0.301803220 H11 H 0.008675030 0.477567710 -0.194271600 H12 H -0.061171250 0.586542510 -0.494553870 H13 H 0.205663770 1.460316210 0.168096680 H14 H 0.666959900 0.619202510 0.071870760 H15 H 0.183570910 1.302879030 0.284256210 H16 H 0.633821140 0.481924920 0.190343690 H17 H -0.076884420 0.450029670 -0.362533610 O1 O 0.566031220 0.789353270 -0.051584200 O2 O 0.050815570 0.766237180 -0.452381090 O3 O 0.239598800 1.384497770 0.016475690 #END data_TH1_01519 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,1/2+y,1/2-z 4 1/2-x,-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,1/2-y,1/2+z 8 1/2+x,+y,1/2-z _cell_length_a 16.2766 _cell_length_b 19.5341 _cell_length_c 18.8422 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.613473790 0.987681180 0.254441600 C2 C 0.393096900 0.926091090 0.487717370 C3 C 0.635950140 0.786603580 0.161799750 C4 C 0.480120330 1.015027350 0.323863690 C5 C 0.428073780 0.998478410 0.381170760 C6 C 0.611512830 0.765013590 0.017094500 C7 C 0.639990280 0.864277000 0.261478990 C8 C 0.644716930 0.715922660 0.133488610 C9 C 0.447508010 0.944015150 0.427105480 C10 C 0.615782070 0.841676760 0.116894610 C11 C 0.305239940 1.020800620 0.448222340 C12 C 0.519743740 0.906168470 0.415081140 C13 C 0.695921140 0.997624250 0.291785190 C14 C 0.607638360 0.908493700 0.144314790 C15 C 0.650782300 0.886767070 0.338568150 C16 C 0.570612110 0.922245110 0.359174730 C17 C 0.822032090 1.054112970 0.322531150 C18 C 0.550382660 0.977067580 0.313444890 C19 C 0.747767120 1.052826200 0.284028400 C20 C 0.619718760 0.919130970 0.215804310 C21 C 0.921137270 1.000654100 0.409109970 C22 C 0.647916520 0.799097480 0.234622380 C23 C 0.788739890 0.944158540 0.375042920 C24 C 0.716233220 0.942813540 0.337503380 C25 C 0.842992060 0.999863810 0.368236230 C26 C 0.947995050 1.111576500 0.352557320 C27 C 0.630773690 0.709850480 0.057340700 C28 C 0.320337220 0.969110660 0.494324220 C29 C 0.971810900 1.061114530 0.397356950 N1 N 0.604040000 0.829222980 0.045253040 N2 N 0.356935120 1.035621380 0.393126660 N3 N 0.875546890 1.108861690 0.315934480 H1 H 0.597832060 1.029981970 0.219174270 H2 H 0.589614310 0.868705220 0.013219140 H3 H 0.464561630 1.057156700 0.288720820 H4 H 0.343147470 1.074567440 0.360190360 H5 H 0.532963290 0.864553590 0.451385810 H6 H 0.592058590 0.950644150 0.109205970 H7 H 0.666396610 0.844526790 0.373778940 H8 H 0.732170920 1.094950520 0.248891420 H9 H 0.663385040 0.755617570 0.267778310 H10 H 0.806657510 0.903206340 0.410647370 H11 H 0.860426030 1.147622520 0.283200520 H12 H 1.029511480 1.064754390 0.425573310 H13 H 0.278240010 0.958655870 0.537393020 H14 H 0.636234090 0.659695940 0.033488080 H15 H 0.251528510 1.053303670 0.452287780 H16 H 0.600937520 0.761503080 -0.039545230 H17 H 0.984814480 1.156867110 0.343151500 O1 O 0.662245030 0.667227220 0.171778380 O2 O 0.940526650 0.953841050 0.449210490 O3 O 0.408957970 0.878780460 0.528344110 #END data_TH1_01520 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 12.3027 _cell_length_b 10.1082 _cell_length_c 21.7477 _cell_angle_alpha 90.0 _cell_angle_beta 86.6052 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.552121240 0.859334140 0.727404740 C2 C 0.388453080 1.224712990 0.549230650 C3 C 0.731212260 1.130874850 0.836247000 C4 C 0.389330430 0.952712320 0.670830340 C5 C 0.352651850 1.042960210 0.627170610 C6 C 0.701249770 1.137388970 0.964267740 C7 C 0.685345950 1.036724680 0.739045570 C8 C 0.795738240 1.227023130 0.870833320 C9 C 0.426181740 1.129129880 0.595376100 C10 C 0.656496560 1.044702140 0.867107050 C11 C 0.205520470 1.134612660 0.572851230 C12 C 0.537090610 1.124079220 0.607748260 C13 C 0.641806390 0.785726300 0.689778320 C14 C 0.595752370 0.953909410 0.833843840 C15 C 0.689684790 1.017555830 0.669266780 C16 C 0.573034540 1.036065610 0.650346500 C17 C 0.741004200 0.598116790 0.648365450 C18 C 0.498341610 0.950068030 0.681951800 C19 C 0.653167490 0.650493230 0.685226640 C20 C 0.610587350 0.950731190 0.770601140 C21 C 0.908983520 0.628476040 0.577648640 C22 C 0.744566110 1.125271080 0.771587000 C23 C 0.802256990 0.820334760 0.622218820 C24 C 0.716580800 0.871630620 0.658176900 C25 C 0.816038880 0.682564940 0.616655410 C26 C 0.839125020 0.408829130 0.607424060 C27 C 0.774363120 1.222904970 0.937442470 C28 C 0.271897410 1.220095720 0.540709980 C29 C 0.914098490 0.484471180 0.575756210 N1 N 0.643528140 1.050449540 0.930741840 N2 N 0.243550540 1.048179220 0.614908820 N3 N 0.754780890 0.462578580 0.642808140 H1 H 0.494454120 0.793012660 0.751777910 H2 H 0.590023480 0.988697470 0.952728380 H3 H 0.331916500 0.886636630 0.695119480 H4 H 0.191080740 0.986436820 0.637714920 H5 H 0.591612260 1.191718210 0.582509090 H6 H 0.538302070 0.887829450 0.858101770 H7 H 0.747262870 1.083784690 0.644933920 H8 H 0.595716430 0.584459600 0.709513450 H9 H 0.802719350 1.192915040 0.749205450 H10 H 0.861410380 0.882669790 0.597233340 H11 H 0.700994880 0.402338010 0.665538710 H12 H 0.979912720 0.438975080 0.548158990 H13 H 0.239334720 1.287288950 0.507745740 H14 H 0.818764530 1.290507610 0.965233930 H15 H 0.118745110 1.129735440 0.567138830 H16 H 0.684286200 1.132888840 1.013667960 H17 H 0.841590440 0.301724550 0.606578330 O1 O 0.861259700 1.302997990 0.844769850 O2 O 0.975290060 0.700461140 0.549654880 O3 O 0.451281100 1.300681400 0.521046080 #END data_TH1_01521 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 19.5658 _cell_length_b 13.0902 _cell_length_c 25.1701 _cell_angle_alpha 90.0 _cell_angle_beta 83.709 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.323624790 1.106650760 0.380220830 C2 C 0.264698860 0.900470220 0.584032890 C3 C 0.177639010 0.955098000 0.290489720 C4 C 0.294717310 1.117459550 0.482968650 C5 C 0.280587240 1.064571400 0.531736750 C6 C 0.088083250 1.065360350 0.233399470 C7 C 0.269055880 0.953649160 0.347655920 C8 C 0.128665890 0.897825950 0.260436890 C9 C 0.279531940 0.957077020 0.532846470 C10 C 0.179087720 1.062599750 0.290321620 C11 C 0.253627190 1.068580150 0.627257770 C12 C 0.292788390 0.902886910 0.484530130 C13 C 0.392273620 1.059691570 0.357829740 C14 C 0.225750940 1.116120180 0.318956350 C15 C 0.321973210 0.907941320 0.381185260 C16 C 0.306586190 0.954377310 0.436894820 C17 C 0.510069090 1.057398470 0.319213280 C18 C 0.307493350 1.062340060 0.436339250 C19 C 0.450624870 1.112585790 0.338586590 C20 C 0.269981860 1.061611830 0.347151950 C21 C 0.572275680 0.890857470 0.299172240 C22 C 0.223478840 0.901540940 0.319682900 C23 C 0.449481430 0.897991130 0.339419320 C24 C 0.391414930 0.951726860 0.358341030 C25 C 0.509900640 0.949877050 0.319498530 C26 C 0.628040840 1.056878060 0.280523640 C27 C 0.084039260 0.962125680 0.231899970 C28 C 0.251828980 0.965389210 0.631109390 C29 C 0.631317340 0.953528720 0.279669360 N1 N 0.133912780 1.115096270 0.261557190 N2 N 0.267506040 1.117693450 0.579347280 N3 N 0.569601000 1.108251910 0.299579880 H1 H 0.324313950 1.189948990 0.379816440 H2 H 0.135039160 1.192015310 0.261491980 H3 H 0.295406700 1.200430360 0.482547770 H4 H 0.268283750 1.194605780 0.578459060 H5 H 0.291588020 0.820193880 0.486734400 H6 H 0.226455690 1.199091270 0.318565200 H7 H 0.321279530 0.824769130 0.381588860 H8 H 0.451292710 1.195557300 0.338186120 H9 H 0.221078090 0.818824180 0.319005180 H10 H 0.451016840 0.815212510 0.339088630 H11 H 0.569605590 1.185188550 0.299413170 H12 H 0.678315780 0.915108140 0.264332560 H13 H 0.240693220 0.928786200 0.669607970 H14 H 0.047219200 0.925022870 0.209254770 H15 H 0.244211600 1.118054150 0.661779560 H16 H 0.055366050 1.114380550 0.212458750 H17 H 0.671363160 1.104703430 0.266210290 O1 O 0.126596460 0.804109100 0.260098360 O2 O 0.573153100 0.797094180 0.299067770 O3 O 0.263521890 0.806771010 0.585832410 #END data_TH1_01522 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,+z 3 1/4-x,1/4+y,1/4+z 4 1/4+x,1/4-y,1/4+z 5 +x,1/2+y,1/2+z 6 -x,1/2-y,1/2+z 7 1/4-x,3/4+y,3/4+z 8 1/4+x,3/4-y,3/4+z 9 1/2+x,+y,1/2+z 10 1/2-x,-y,1/2+z 11 3/4-x,1/4+y,3/4+z 12 3/4+x,1/4-y,3/4+z 13 1/2+x,1/2+y,+z 14 1/2-x,1/2-y,+z 15 3/4-x,3/4+y,1/4+z 16 3/4+x,3/4-y,1/4+z _cell_length_a 55.2596 _cell_length_b 11.3443 _cell_length_c 25.2344 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.374800810 0.354070120 0.595872970 C2 C 0.374123830 0.864522980 0.583361980 C3 C 0.434955340 0.278571830 0.492338980 C4 C 0.374461790 0.556111360 0.643656310 C5 C 0.374301680 0.679965640 0.638987910 C6 C 0.472568470 0.130583970 0.523835750 C7 C 0.396948540 0.374065680 0.512131390 C8 C 0.455114200 0.256431110 0.454593840 C9 C 0.374293760 0.733999870 0.588778680 C10 C 0.434728440 0.226307680 0.542922820 C11 C 0.374001770 0.870714890 0.680564710 C12 C 0.374450540 0.662653420 0.543160840 C13 C 0.352841100 0.319582810 0.562526650 C14 C 0.415517880 0.247907610 0.578392090 C15 C 0.374792390 0.451764400 0.502607010 C16 C 0.374607940 0.541758170 0.547641120 C17 C 0.315373280 0.222403990 0.542145850 C18 C 0.374612300 0.488615080 0.598301210 C19 C 0.334426020 0.245257170 0.577864260 C20 C 0.396941000 0.321020330 0.562811870 C21 C 0.295142880 0.251221780 0.453558760 C22 C 0.415712850 0.352879110 0.477564270 C23 C 0.334213210 0.350229310 0.477037980 C24 C 0.352824230 0.372630690 0.511846160 C25 C 0.315137970 0.274663420 0.491561400 C26 C 0.277855380 0.124196050 0.522565860 C27 C 0.473889370 0.178018680 0.474664730 C28 C 0.373984690 0.928206000 0.633523170 C29 C 0.276535800 0.171556430 0.473380370 N1 N 0.453690590 0.153224950 0.557351610 N2 N 0.374153000 0.750406190 0.683809550 N3 N 0.296578030 0.148067680 0.556326310 H1 H 0.374805480 0.313117430 0.634969760 H2 H 0.453491020 0.115920200 0.593564740 H3 H 0.374467250 0.515283610 0.682591970 H4 H 0.374160350 0.711555350 0.719695260 H5 H 0.374442650 0.706946450 0.505097370 H6 H 0.415514890 0.207135130 0.617339510 H7 H 0.374789710 0.492655800 0.463569480 H8 H 0.334436980 0.204473290 0.616809210 H9 H 0.416422370 0.391754310 0.438353530 H10 H 0.333502950 0.389064850 0.437819410 H11 H 0.296783360 0.110769130 0.592540620 H12 H 0.261486990 0.150944760 0.447590300 H13 H 0.373864380 1.023501830 0.632265000 H14 H 0.489065510 0.158411380 0.449075030 H15 H 0.373896570 0.916512580 0.718228840 H16 H 0.486339750 0.072155850 0.539429060 H17 H 0.264207100 0.064851040 0.537976590 O1 O 0.455645330 0.301194920 0.410323540 O2 O 0.294613710 0.295905430 0.409272040 O3 O 0.374122060 0.913305670 0.539942740 #END data_TH1_01523 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 8.6027 _cell_length_b 25.5948 _cell_length_c 18.2086 _cell_angle_alpha 90.0 _cell_angle_beta 126.7169 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.055621250 0.298857840 0.078341020 C2 C -0.339141310 0.098811820 -0.028382330 C3 C -0.215711880 0.372485160 0.188399720 C4 C 0.074260500 0.197795610 0.082626450 C5 C -0.026937380 0.149934770 0.055297040 C6 C 0.003522550 0.419111090 0.360990840 C7 C -0.228653590 0.325681030 0.069662790 C8 C -0.318939150 0.397153600 0.222000490 C9 C -0.230845860 0.149043510 0.000862910 C10 C -0.011862590 0.372508080 0.242107770 C11 C -0.021061280 0.055988190 0.056271370 C12 C -0.332754670 0.196658780 -0.026016140 C13 C -0.038377110 0.326446860 -0.013535900 C14 C 0.084503100 0.349006330 0.209552400 C15 C -0.321294780 0.298278550 -0.022262920 C16 C -0.234228170 0.243407950 0.000595890 C17 C -0.051130340 0.373781480 -0.130903320 C18 C -0.029441800 0.243753830 0.055255370 C19 C 0.057822880 0.349870750 -0.043877720 C20 C -0.023871110 0.325979090 0.124285210 C21 C -0.371564510 0.398848590 -0.277943670 C22 C -0.322460200 0.348639930 0.101547420 C23 C -0.349270260 0.349501350 -0.153155940 C24 C -0.243169460 0.326147670 -0.068235120 C25 C -0.255130900 0.373758310 -0.186055680 C26 C -0.060532160 0.421197310 -0.247528870 C27 C -0.191939420 0.420449340 0.312839270 C28 C -0.216857030 0.052392590 0.003983410 C29 C -0.256862230 0.422557780 -0.303932320 N1 N 0.092798880 0.396003050 0.327552850 N2 N 0.072959760 0.103014160 0.081661480 N3 N 0.041113520 0.397687840 -0.163457230 H1 H 0.213623250 0.299100500 0.120517330 H2 H 0.238646000 0.395974520 0.365866150 H3 H 0.231641980 0.198054930 0.124639530 H4 H 0.218858510 0.103744170 0.120614550 H5 H -0.489640710 0.194644290 -0.067898430 H6 H 0.241882520 0.349238480 0.251539370 H7 H -0.479057210 0.298035950 -0.064369270 H8 H 0.215206610 0.350108590 -0.001847300 H9 H -0.479167640 0.349283530 0.061882830 H10 H -0.506444830 0.350156780 -0.197257630 H11 H 0.187093800 0.397658430 -0.123878570 H12 H -0.333113880 0.441468330 -0.370053100 H13 H -0.286978950 0.014599180 -0.014966450 H14 H -0.258246080 0.439029560 0.341178380 H15 H 0.072153820 0.021945710 0.080941330 H16 H 0.100197900 0.436203880 0.428559780 H17 H 0.027122480 0.438592420 -0.265652030 O1 O -0.496559810 0.397528120 0.176214220 O2 O -0.549534070 0.399256630 -0.327043670 O3 O -0.516894580 0.097214600 -0.075815930 #END data_TH1_01524 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,+y,1/2-z 4 1/2-x,1/2-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,-y,1/2+z 8 1/2+x,1/2+y,1/2-z _cell_length_a 38.8781 _cell_length_b 20.8205 _cell_length_c 10.373 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.689642100 0.379500060 0.582770340 C2 C 0.690968320 0.314812030 0.038985580 C3 C 0.603639770 0.510365680 0.589898580 C4 C 0.690493110 0.292632390 0.404086140 C5 C 0.690802040 0.278833540 0.271012690 C6 C 0.550192980 0.496037020 0.766703650 C7 C 0.657822080 0.473265180 0.503673090 C8 C 0.574808420 0.557272760 0.586861350 C9 C 0.690643180 0.328776530 0.179568710 C10 C 0.604135420 0.459717140 0.679747620 C11 C 0.691561750 0.200928370 0.099864300 C12 C 0.690167310 0.392844680 0.222744910 C13 C 0.720683320 0.424007190 0.595907440 C14 C 0.631608810 0.415520080 0.681770310 C15 C 0.689335920 0.472686860 0.415714990 C16 C 0.689863870 0.406402820 0.352586020 C17 C 0.773770550 0.463475330 0.683818450 C18 C 0.690030430 0.355797790 0.443408320 C19 C 0.746861670 0.418073130 0.684534250 C20 C 0.658005740 0.422621510 0.594407120 C21 C 0.802169850 0.562299040 0.592297950 C22 C 0.630987190 0.516358420 0.501844270 C23 C 0.746819650 0.518917240 0.504610400 C24 C 0.720534380 0.474650960 0.505170870 C25 C 0.773931850 0.514134020 0.593975940 C26 C 0.826931570 0.502173800 0.773363580 C27 C 0.548144480 0.545773250 0.682891870 C28 C 0.691432260 0.246654880 0.006991900 C29 C 0.828635900 0.551988170 0.689631100 N1 N 0.577186000 0.453941480 0.766279670 N2 N 0.691262270 0.215830840 0.228234260 N3 N 0.800484320 0.458894390 0.771656120 H1 H 0.689768840 0.340436370 0.652798920 H2 H 0.577593720 0.417665450 0.830486350 H3 H 0.690618140 0.253736480 0.473872100 H4 H 0.691373190 0.180171270 0.293833910 H5 H 0.690052280 0.430189490 0.149930780 H6 H 0.631745930 0.376602100 0.751506490 H7 H 0.689206560 0.511691180 0.345791720 H8 H 0.746978970 0.379159500 0.754280630 H9 H 0.629843190 0.555863520 0.433911470 H10 H 0.747693540 0.558464350 0.436719890 H11 H 0.800316560 0.422608420 0.835855340 H12 H 0.849898120 0.585432750 0.693429280 H13 H 0.691675800 0.233326470 -0.093779870 H14 H 0.526449120 0.578259480 0.685645080 H15 H 0.691909450 0.150065250 0.077958500 H16 H 0.530638380 0.486731550 0.838702620 H17 H 0.846347330 0.493739590 0.846315960 O1 O 0.573901200 0.601745090 0.509249520 O2 O 0.802769510 0.606822840 0.514763380 O3 O 0.690825420 0.357681850 -0.042247150 #END data_TH1_01525 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,+y,1/2-z 4 1/2-x,1/2-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,-y,1/2+z 8 1/2+x,1/2+y,1/2-z _cell_length_a 13.4656 _cell_length_b 11.3333 _cell_length_c 33.9649 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.056797750 0.477112500 0.102669430 C2 C 0.425920410 0.325403990 0.030719510 C3 C 0.168305010 0.605471480 0.213765840 C4 C 0.176404380 0.480619500 0.042965560 C5 C 0.266790880 0.441849380 0.026475940 C6 C 0.118028250 0.828655600 0.241913030 C7 C 0.154752090 0.456610640 0.163158920 C8 C 0.209451590 0.643967180 0.252310450 C9 C 0.330420990 0.366867860 0.047803930 C10 C 0.105306870 0.679529100 0.191793550 C11 C 0.381518340 0.440958830 -0.027787630 C12 C 0.302622860 0.330981550 0.085905940 C13 C 0.007389020 0.360424590 0.113769490 C14 C 0.066703170 0.642107350 0.155280500 C15 C 0.173095910 0.338557550 0.142704960 C16 C 0.214436180 0.368737010 0.102047580 C17 C -0.122513560 0.215587300 0.117045480 C18 C 0.151209710 0.444016640 0.080313000 C19 C -0.088080500 0.326897290 0.104495120 C20 C 0.091562660 0.531842990 0.141389610 C21 C -0.095882280 0.022149140 0.152118620 C22 C 0.192356870 0.493280910 0.198791200 C23 C 0.036802700 0.176487200 0.147745800 C24 C 0.070534150 0.285096600 0.135522910 C25 C -0.060391490 0.139733170 0.138725260 C26 C -0.253645240 0.071794540 0.119975250 C27 C 0.178941130 0.761828470 0.264491480 C28 C 0.446013790 0.368868820 -0.008872850 C29 C -0.197765150 -0.005296210 0.140896610 N1 N 0.081772000 0.789889730 0.206605330 N2 N 0.294356030 0.477041060 -0.011010110 N3 N -0.218130340 0.179184110 0.108215470 H1 H 0.008048390 0.535198550 0.085887330 H2 H 0.036680710 0.842734210 0.190834510 H3 H 0.127826190 0.538480870 0.026259900 H4 H 0.248716270 0.530699450 -0.026216880 H5 H 0.353232560 0.273257250 0.101558630 H6 H 0.018142590 0.699935590 0.138553980 H7 H 0.221775650 0.280567000 0.159462770 H8 H -0.136621670 0.384779730 0.087780690 H9 H 0.241030020 0.438378590 0.216415510 H10 H 0.082769970 0.116066030 0.164479060 H11 H -0.262453070 0.233602510 0.092700160 H12 H -0.227999880 -0.089610710 0.149773340 H13 H 0.514397740 0.341874360 -0.022938310 H14 H 0.206408070 0.795000670 0.292292490 H15 H 0.395163700 0.474122030 -0.057204260 H16 H 0.094561680 0.916399810 0.250473550 H17 H -0.329461450 0.052957310 0.111369360 O1 O 0.264517720 0.580702110 0.271902580 O2 O -0.042867690 -0.045236950 0.171059370 O3 O 0.482421650 0.260042810 0.048848610 #END data_TH1_01526 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 16.7302 _cell_length_b 17.9034 _cell_length_c 21.1737 _cell_angle_alpha 90.0 _cell_angle_beta 73.877 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.287288230 0.386517960 0.698985400 C2 C 0.144737730 0.094493040 0.778666130 C3 C 0.178575470 0.432557440 0.540676680 C4 C 0.207037230 0.297720910 0.791518040 C5 C 0.173181330 0.226037550 0.808962150 C6 C 0.096398850 0.566624110 0.534410190 C7 C 0.253990470 0.353550020 0.596745450 C8 C 0.142603520 0.444668890 0.484680830 C9 C 0.180186480 0.170290350 0.760856730 C10 C 0.171573860 0.487286090 0.589637220 C11 C 0.098967660 0.140421600 0.892227120 C12 C 0.221518380 0.187043900 0.694935610 C13 C 0.377668440 0.368127110 0.663122560 C14 C 0.205934290 0.475210020 0.642512690 C15 C 0.301070000 0.284465480 0.609132550 C16 C 0.254597080 0.256976710 0.677819260 C17 C 0.526515530 0.376749350 0.637096970 C18 C 0.247134590 0.312452580 0.726611220 C19 C 0.447086930 0.400108580 0.674758010 C20 C 0.246525190 0.408970500 0.645583850 C21 C 0.618321120 0.296507340 0.548302430 C22 C 0.220418610 0.365434740 0.545172420 C23 C 0.462777890 0.289949990 0.577587340 C24 C 0.385205290 0.312682230 0.614294630 C25 C 0.534887560 0.321588040 0.588324930 C26 C 0.675448900 0.386306880 0.611828560 C27 C 0.100938460 0.516341040 0.485745050 C28 C 0.103538420 0.084348750 0.848423200 C29 C 0.687836050 0.333573080 0.564218710 N1 N 0.130358110 0.553285060 0.585082010 N2 N 0.132455090 0.209391950 0.873792920 N3 N 0.597590470 0.407789710 0.647549070 H1 H 0.281507460 0.429298850 0.736651020 H2 H 0.125422850 0.592368380 0.620168770 H3 H 0.201290780 0.340350740 0.829020050 H4 H 0.127511380 0.249366540 0.908131750 H5 H 0.225854380 0.142921080 0.659080120 H6 H 0.200191230 0.517807020 0.680041920 H7 H 0.306835930 0.241750860 0.571523340 H8 H 0.441307070 0.442723800 0.712276570 H9 H 0.224747980 0.324427900 0.506699380 H10 H 0.471326790 0.247625200 0.539681710 H11 H 0.591453840 0.447251180 0.682471820 H12 H 0.750222540 0.317786270 0.536801320 H13 H 0.076416670 0.030385410 0.864541830 H14 H 0.073434860 0.528539050 0.446316260 H15 H 0.068629230 0.133931560 0.944233980 H16 H 0.065709870 0.620148630 0.536030390 H17 H 0.726308730 0.414446840 0.624343310 O1 O 0.148034160 0.397629590 0.441514810 O2 O 0.626922610 0.248506640 0.505538670 O3 O 0.150175430 0.045141690 0.737442130 #END data_TH1_01527 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,+z 3 1/4-x,1/4+y,1/4+z 4 1/4+x,1/4-y,1/4+z 5 +x,1/2+y,1/2+z 6 -x,1/2-y,1/2+z 7 1/4-x,3/4+y,3/4+z 8 1/4+x,3/4-y,3/4+z 9 1/2+x,+y,1/2+z 10 1/2-x,-y,1/2+z 11 3/4-x,1/4+y,3/4+z 12 3/4+x,1/4-y,3/4+z 13 1/2+x,1/2+y,+z 14 1/2-x,1/2-y,+z 15 3/4-x,3/4+y,1/4+z 16 3/4+x,3/4-y,1/4+z _cell_length_a 41.4527 _cell_length_b 13.4271 _cell_length_c 21.5514 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.352863740 0.232291350 0.452124760 C2 C 0.227669160 0.091739000 0.534344630 C3 C 0.323009340 0.467911470 0.328759580 C4 C 0.314431990 0.185698600 0.542317960 C5 C 0.283710080 0.151323270 0.560482640 C6 C 0.348836650 0.659031690 0.337891120 C7 C 0.320774530 0.298276970 0.365808820 C8 C 0.311602780 0.545493260 0.284678200 C9 C 0.260149240 0.128057730 0.515745240 C10 C 0.346325390 0.489859800 0.374223540 C11 C 0.246673860 0.106788340 0.641770520 C12 C 0.267659490 0.139577540 0.452472380 C13 C 0.363735260 0.150206740 0.407719080 C14 C 0.356969650 0.415706030 0.415778460 C15 C 0.309739920 0.189810550 0.368520300 C16 C 0.297630840 0.173122390 0.434658020 C17 C 0.399190460 0.026795800 0.364669390 C18 C 0.321073540 0.196216850 0.480055580 C19 C 0.392886610 0.101092310 0.409287600 C20 C 0.344203200 0.321302750 0.411246240 C21 C 0.382453490 -0.075154820 0.271883940 C22 C 0.310415270 0.370745450 0.325288090 C23 C 0.346510380 0.054546670 0.318771830 C24 C 0.340316640 0.127085350 0.362280470 C25 C 0.376077130 0.003051840 0.319173000 C26 C 0.435083630 -0.096394860 0.322298450 C27 C 0.326502640 0.642869580 0.293137100 C28 C 0.222951160 0.083127650 0.601145450 C29 C 0.413916810 -0.122803980 0.277338290 N1 N 0.358674330 0.585549350 0.377528260 N2 N 0.276246890 0.139935070 0.622715280 N3 N 0.428266940 -0.023998080 0.364945430 H1 H 0.370940500 0.250103440 0.487171640 H2 H 0.375355790 0.601088270 0.410094520 H3 H 0.332444440 0.203452130 0.577212220 H4 H 0.293141310 0.156631620 0.654646800 H5 H 0.248997470 0.121047400 0.419182860 H6 H 0.374974950 0.433414090 0.450695400 H7 H 0.291689500 0.172032930 0.333526820 H8 H 0.410888070 0.118857150 0.444200620 H9 H 0.292502890 0.356241760 0.289773860 H10 H 0.329225510 0.034533100 0.283146750 H11 H 0.444770450 -0.006886670 0.397541150 H12 H 0.420021690 -0.180378350 0.244263290 H13 H 0.199802680 0.057102070 0.617673390 H14 H 0.319217180 0.702555810 0.262488480 H15 H 0.243617660 0.100856540 0.691549090 H16 H 0.360168710 0.730852610 0.344876770 H17 H 0.458564390 -0.130949380 0.327080960 O1 O 0.291286930 0.527836770 0.244727290 O2 O 0.362616190 -0.096914530 0.231829220 O3 O 0.206797550 0.071092890 0.496043970 #END data_TH1_01528 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,1/2+y,1/2-z 4 1/2-x,-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,1/2-y,1/2+z 8 1/2+x,+y,1/2-z _cell_length_a 28.5418 _cell_length_b 14.5435 _cell_length_c 13.6895 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.108200180 0.432908250 0.646390890 C2 C -0.069594680 0.449116490 0.850756610 C3 C 0.176672930 0.220125440 0.813178220 C4 C 0.017511590 0.431214750 0.640209410 C5 C -0.024998780 0.435391140 0.692492550 C6 C 0.218467720 0.069487610 0.722301440 C7 C 0.133888590 0.362905160 0.800327250 C8 C 0.199663480 0.149374670 0.875243260 C9 C -0.024986750 0.444631720 0.794838560 C10 C 0.175877240 0.211753870 0.710761610 C11 C -0.109256220 0.434277780 0.692500640 C12 C 0.018111430 0.449655960 0.844480200 C13 C 0.132803990 0.520470100 0.680566440 C14 C 0.153981800 0.279267370 0.652622390 C15 C 0.109180220 0.449988210 0.835541020 C16 C 0.059635720 0.445587330 0.793573020 C17 C 0.174430720 0.663192080 0.664789250 C18 C 0.059131150 0.436308910 0.690802630 C19 C 0.152998350 0.585981900 0.621388590 C20 C 0.133340900 0.353670770 0.697553850 C21 C 0.197714160 0.754435340 0.813624500 C22 C 0.155276910 0.296945580 0.856954950 C23 C 0.154281900 0.605202120 0.825562150 C24 C 0.133350140 0.529796900 0.783331390 C25 C 0.175216170 0.673311780 0.767027590 C26 C 0.216115810 0.805952840 0.647300080 C27 C 0.220475550 0.073386870 0.821065690 C28 C -0.111701240 0.443128760 0.790860550 C29 C 0.218086280 0.819839060 0.745047160 N1 N 0.196961110 0.136076970 0.667889510 N2 N -0.067466010 0.430442120 0.643841710 N3 N 0.195064640 0.730325350 0.607371470 H1 H 0.107789240 0.425744110 0.567100380 H2 H 0.196350670 0.130226710 0.594595000 H3 H 0.017118040 0.424076040 0.561230170 H4 H -0.067391820 0.423825930 0.570609870 H5 H 0.016929370 0.456744410 0.923267830 H6 H 0.153563730 0.272160010 0.573640440 H7 H 0.109590320 0.457134030 0.914712390 H8 H 0.152585660 0.578821970 0.542411940 H9 H 0.156493700 0.301379300 0.935959140 H10 H 0.155478510 0.615005820 0.904019600 H11 H 0.194462200 0.722943740 0.534232800 H12 H 0.234997760 0.880380250 0.774406210 H13 H -0.145308450 0.445960500 0.827237200 H14 H 0.237746290 0.019607730 0.862066310 H15 H -0.140150060 0.429738380 0.646798870 H16 H 0.233724170 0.013592420 0.680794990 H17 H 0.231048710 0.853767100 0.595231880 O1 O 0.200718120 0.155421420 0.964652480 O2 O 0.198775890 0.764492920 0.902624620 O3 O -0.070319510 0.457135240 0.940004840 #END data_TH1_01529 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,+z 3 1/4-x,1/4+y,1/4+z 4 1/4+x,1/4-y,1/4+z 5 +x,1/2+y,1/2+z 6 -x,1/2-y,1/2+z 7 1/4-x,3/4+y,3/4+z 8 1/4+x,3/4-y,3/4+z 9 1/2+x,+y,1/2+z 10 1/2-x,-y,1/2+z 11 3/4-x,1/4+y,3/4+z 12 3/4+x,1/4-y,3/4+z 13 1/2+x,1/2+y,+z 14 1/2-x,1/2-y,+z 15 3/4-x,3/4+y,1/4+z 16 3/4+x,3/4-y,1/4+z _cell_length_a 49.8174 _cell_length_b 21.6342 _cell_length_c 11.7108 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.525645510 0.301266520 0.448621370 C2 C 0.565477870 0.117114200 0.131129890 C3 C 0.477946740 0.411953560 0.219040050 C4 C 0.532749300 0.186051760 0.396719580 C5 C 0.542680330 0.142680210 0.317396630 C6 C 0.424863410 0.442265670 0.269340760 C7 C 0.519111140 0.360454290 0.272184350 C8 C 0.462696540 0.450291740 0.135980780 C9 C 0.554928620 0.162422180 0.215414980 C10 C 0.465996740 0.391241920 0.321005280 C11 C 0.549952720 0.036742460 0.263416500 C12 C 0.557143180 0.226178140 0.193540450 C13 C 0.550329560 0.341567550 0.469775020 C14 C 0.480648780 0.354918260 0.399163290 C15 C 0.548196570 0.338956420 0.260753200 C16 C 0.547461000 0.268574940 0.270859000 C17 C 0.583613510 0.395606730 0.579479370 C18 C 0.535206320 0.248132140 0.372951300 C19 C 0.560559660 0.357883050 0.574773810 C20 C 0.506871930 0.339958160 0.374273050 C21 C 0.620338520 0.456128190 0.482408090 C22 C 0.504780110 0.395905030 0.196003340 C23 C 0.585093150 0.398876050 0.372494600 C24 C 0.562593070 0.362063200 0.367737430 C25 C 0.596019350 0.416329400 0.478512360 C26 C 0.616739500 0.449395640 0.691017390 C27 C 0.435149030 0.463660060 0.169842070 C28 C 0.561936710 0.052626880 0.163834510 C29 C 0.629627560 0.470879850 0.597233540 N1 N 0.439586280 0.407107520 0.343440130 N2 N 0.540523810 0.079907830 0.338677390 N3 N 0.594409580 0.412862260 0.683688710 H1 H 0.516191090 0.285466860 0.527372370 H2 H 0.431075970 0.392238330 0.416451650 H3 H 0.523329850 0.170333870 0.475170190 H4 H 0.531751180 0.065885740 0.411699030 H5 H 0.566672410 0.239877620 0.114265830 H6 H 0.471239740 0.339170050 0.477615840 H7 H 0.557634760 0.354731800 0.182116840 H8 H 0.551136450 0.342140900 0.653199640 H9 H 0.513397720 0.412573070 0.116780950 H10 H 0.595110120 0.415592290 0.296344830 H11 H 0.585500010 0.397982120 0.755825500 H12 H 0.647249470 0.499706210 0.605843800 H13 H 0.569188560 0.017382760 0.106053310 H14 H 0.422986760 0.491372190 0.112993240 H15 H 0.547147750 -0.010910280 0.289167430 H16 H 0.404447000 0.451719200 0.295933880 H17 H 0.623342520 0.459862840 0.776996100 O1 O 0.472755900 0.468783760 0.046602560 O2 O 0.631441000 0.474683910 0.395339610 O3 O 0.576214160 0.133404170 0.041714520 #END data_TH1_01530 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,+y,1/2-z 4 1/2-x,1/2-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,-y,1/2+z 8 1/2+x,1/2+y,1/2-z _cell_length_a 32.1872 _cell_length_b 11.7169 _cell_length_c 14.4724 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.367716680 0.225145110 0.991629420 C2 C 0.536658590 0.357115000 1.081019360 C3 C 0.301281320 0.419310550 1.197311360 C4 C 0.439142570 0.302287990 0.937872470 C5 C 0.479991810 0.333546030 0.962322910 C6 C 0.234493080 0.558916940 1.149776920 C7 C 0.355230820 0.288009080 1.150864560 C8 C 0.279806620 0.483793150 1.271815430 C9 C 0.493651770 0.324416860 1.054413720 C10 C 0.288368490 0.428074990 1.104666150 C11 C 0.547111860 0.404775020 0.917557680 C12 C 0.465946130 0.283591540 1.121981840 C13 C 0.365251240 0.103109460 1.028377110 C14 C 0.308956540 0.366524710 1.034579400 C15 C 0.392197690 0.207475790 1.162336300 C16 C 0.426065680 0.253048540 1.098245690 C17 C 0.351432680 -0.098229470 1.024228130 C18 C 0.412742420 0.262623750 1.005510750 C19 C 0.351803980 0.008945370 0.979928650 C20 C 0.341948220 0.297568670 1.058100230 C21 C 0.364339440 -0.221601690 1.163997070 C22 C 0.335098340 0.348142520 1.219179180 C23 C 0.378166240 -0.011229090 1.164248370 C24 C 0.378547850 0.093443160 1.121125200 C25 C 0.364593380 -0.109028100 1.116559160 C26 C 0.337367740 -0.299689860 1.018553620 C27 C 0.245331360 0.554305620 1.240129720 C28 C 0.562197120 0.398074890 1.004756180 C29 C 0.349605420 -0.315939930 1.107123950 N1 N 0.255080130 0.498182840 1.083356810 N2 N 0.507323780 0.373776000 0.895983440 N3 N 0.338087930 -0.194621740 0.977474360 H1 H 0.357453850 0.232557140 0.920070500 H2 H 0.245892850 0.504324760 1.017021520 H3 H 0.428907030 0.309660970 0.866603100 H4 H 0.497482900 0.380244470 0.830133970 H5 H 0.477409410 0.277581780 1.192242570 H6 H 0.298744940 0.373881420 0.963291880 H7 H 0.402444150 0.200083890 1.233788220 H8 H 0.341580850 0.016359040 0.908653220 H9 H 0.344275430 0.343242990 1.291136980 H10 H 0.388095880 -0.022386680 1.235247860 H11 H 0.328684240 -0.186697060 0.911413490 H12 H 0.348668530 -0.400140690 1.137677250 H13 H 0.593825720 0.423254240 1.019628140 H14 H 0.228429950 0.603389840 1.291048800 H15 H 0.565616980 0.434969560 0.860022220 H16 H 0.208977000 0.610801290 1.124940420 H17 H 0.326332420 -0.368721360 0.975242250 O1 O 0.290603520 0.477315120 1.352992050 O2 O 0.375680640 -0.232772260 1.244469040 O3 O 0.549151740 0.349810220 1.160936550 #END data_TH1_01531 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,+z 3 1/4-x,1/4+y,1/4+z 4 1/4+x,1/4-y,1/4+z 5 +x,1/2+y,1/2+z 6 -x,1/2-y,1/2+z 7 1/4-x,3/4+y,3/4+z 8 1/4+x,3/4-y,3/4+z 9 1/2+x,+y,1/2+z 10 1/2-x,-y,1/2+z 11 3/4-x,1/4+y,3/4+z 12 3/4+x,1/4-y,3/4+z 13 1/2+x,1/2+y,+z 14 1/2-x,1/2-y,+z 15 3/4-x,3/4+y,1/4+z 16 3/4+x,3/4-y,1/4+z _cell_length_a 37.5617 _cell_length_b 31.5789 _cell_length_c 11.0526 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.556075690 0.640574270 0.621000750 C2 C 0.589859470 0.572572440 0.147299040 C3 C 0.517640710 0.764162820 0.518115410 C4 C 0.550157450 0.579997820 0.464320270 C5 C 0.558949520 0.564541840 0.348425440 C6 C 0.452648940 0.795010660 0.602110380 C7 C 0.561343400 0.708085940 0.512788600 C8 C 0.506056350 0.807055470 0.478967390 C9 C 0.580409960 0.588544900 0.269721020 C10 C 0.496423170 0.739478080 0.595852550 C11 C 0.554636980 0.509619870 0.198407030 C12 C 0.593016270 0.628282180 0.308256570 C13 C 0.592795930 0.649964860 0.674017210 C14 C 0.507674220 0.698847930 0.632409170 C15 C 0.595783120 0.685561560 0.477244440 C16 C 0.584461050 0.643418570 0.421335900 C17 C 0.639901290 0.648384420 0.820843270 C18 C 0.562888760 0.618993740 0.499492790 C19 C 0.605155690 0.636957120 0.785269920 C20 C 0.539783370 0.683624470 0.590889930 C21 C 0.698358580 0.684955580 0.780504510 C22 C 0.550320060 0.747735470 0.477207700 C23 C 0.648290970 0.685528680 0.630826810 C24 C 0.614385450 0.674407110 0.595958940 C25 C 0.661674180 0.672713330 0.743969330 C26 C 0.686715450 0.646407080 0.969171300 C27 C 0.471764450 0.820353720 0.527586410 C28 C 0.575136730 0.531086240 0.118395430 C29 C 0.709004790 0.669731390 0.899615320 N1 N 0.464275820 0.755728380 0.635958210 N2 N 0.546575700 0.525452090 0.310241600 N3 N 0.653142430 0.635822080 0.932139240 H1 H 0.539429130 0.621716560 0.681260400 H2 H 0.449136930 0.738011350 0.691577500 H3 H 0.533576080 0.561224940 0.524370230 H4 H 0.531222520 0.508332050 0.366702280 H5 H 0.609472710 0.645985170 0.245543630 H6 H 0.491101750 0.680052860 0.692431020 H7 H 0.612402110 0.704392100 0.417071740 H8 H 0.588566750 0.618176060 0.845274890 H9 H 0.566034900 0.767524370 0.417457560 H10 H 0.665712390 0.704232090 0.573747640 H11 H 0.637516950 0.618416060 0.987000880 H12 H 0.735416340 0.677592290 0.931468650 H13 H 0.581040600 0.517709120 0.030576210 H14 H 0.461841820 0.851278110 0.502451740 H15 H 0.543470840 0.478767420 0.178555980 H16 H 0.427125320 0.804344340 0.639116040 H17 H 0.694153570 0.634819330 1.057880300 O1 O 0.524171810 0.829060440 0.411209970 O2 O 0.717749600 0.706164110 0.714781930 O3 O 0.608525920 0.593029520 0.077345230 #END data_TH1_01532 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,-y,1/2-z 3 -x,1/2+y,1/2-z 4 1/2-x,1/2-y,+z 5 -x,-y,-z 6 1/2-x,+y,1/2+z 7 +x,1/2-y,1/2+z 8 1/2+x,1/2+y,-z _cell_length_a 31.0053 _cell_length_b 12.1488 _cell_length_c 14.1356 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.858260570 0.441451720 0.935447620 C2 C 0.695498060 0.570741670 0.766556920 C3 C 0.920023300 0.758833690 0.954760370 C4 C 0.774757960 0.436607760 0.937833690 C5 C 0.735856640 0.469719910 0.894715420 C6 C 0.956852540 0.832130670 1.123264100 C7 C 0.881843920 0.617641710 0.868394870 C8 C 0.940788590 0.869151750 0.956285980 C9 C 0.736314190 0.535325790 0.812653440 C10 C 0.918851810 0.692362890 1.036271870 C11 C 0.658300180 0.468960430 0.892360000 C12 C 0.776201140 0.567563480 0.774069860 C13 C 0.881789560 0.386384180 0.853131500 C14 C 0.899080230 0.587879550 1.034011670 C15 C 0.859987710 0.562719250 0.783819040 C16 C 0.814200750 0.535327520 0.816059670 C17 C 0.921287430 0.244917000 0.772066500 C18 C 0.813288060 0.469438750 0.898443560 C19 C 0.900734430 0.283877860 0.854505760 C20 C 0.880891890 0.551709440 0.950750310 C21 C 0.944043310 0.269440130 0.602173930 C22 C 0.901156870 0.719594680 0.870731580 C23 C 0.902813300 0.414063040 0.690324420 C24 C 0.882740940 0.452225530 0.770721190 C25 C 0.922464070 0.309654850 0.689531920 C26 C 0.960833220 0.102176270 0.692248590 C27 C 0.959087610 0.900086210 1.047462520 C28 C 0.656478710 0.531986290 0.813423810 C29 C 0.963117230 0.160232970 0.610602030 N1 N 0.937444110 0.731201340 1.118862490 N2 N 0.696554610 0.438143810 0.932537060 N3 N 0.940657270 0.142206530 0.771079290 H1 H 0.857536400 0.390621120 0.999012190 H2 H 0.936569240 0.683501360 1.177101670 H3 H 0.774051150 0.385979510 1.001151090 H4 H 0.696303390 0.391206360 0.991260860 H5 H 0.775456700 0.618065700 0.710870190 H6 H 0.898351110 0.537220070 1.097309480 H7 H 0.860710510 0.613480380 0.720354940 H8 H 0.900009830 0.233270560 0.917834580 H9 H 0.902597900 0.772739910 0.809213030 H10 H 0.904280560 0.461885820 0.625662880 H11 H 0.939776960 0.096024360 0.830214890 H12 H 0.979314020 0.126304000 0.549431780 H13 H 0.625702880 0.555006950 0.783325080 H14 H 0.974661120 0.979466230 1.053198470 H15 H 0.629663890 0.439388620 0.928146080 H16 H 0.970258700 0.853686810 1.191557780 H17 H 0.974806980 0.020939960 0.699846720 O1 O 0.942131650 0.928345440 0.885973550 O2 O 0.945426350 0.324658420 0.529515370 O3 O 0.695219960 0.627972040 0.694995880 #END data_TH1_01533 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 10.9838 _cell_length_b 10.4931 _cell_length_c 31.3576 _cell_angle_alpha 90.0 _cell_angle_beta 55.9132 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.089813260 0.642576340 0.651963090 C2 C 0.471099340 0.234503630 0.519455570 C3 C -0.241988370 0.422322930 0.782124700 C4 C 0.351131150 0.545933200 0.595276930 C5 C 0.440224880 0.444906460 0.563260380 C6 C -0.328432030 0.480538580 0.882124160 C7 C -0.089712480 0.468583770 0.691058390 C8 C -0.357041770 0.342329640 0.825163020 C9 C 0.378247050 0.341576690 0.553159270 C10 C -0.177601240 0.525336240 0.791337540 C11 C 0.679521190 0.349275940 0.510052810 C12 C 0.225793630 0.340347070 0.575484230 C13 C 0.012636400 0.683648500 0.626087180 C14 C -0.068607690 0.600565890 0.750233040 C15 C -0.027452590 0.452689070 0.633904430 C16 C 0.138667210 0.438863410 0.606743720 C17 C -0.073198970 0.828145620 0.589024880 C18 C 0.202301840 0.542066670 0.616572560 C19 C 0.002326460 0.806298210 0.612778040 C20 C -0.025946390 0.571766530 0.700840020 C21 C -0.217080490 0.748174190 0.553997630 C22 C -0.196080950 0.395265950 0.731224850 C23 C -0.124770170 0.602027230 0.593074680 C24 C -0.051105400 0.580525310 0.616263300 C25 C -0.137168470 0.726299930 0.579025660 C26 C -0.158133220 0.974546680 0.552081460 C27 C -0.394712690 0.380233670 0.875917210 C28 C 0.626934660 0.247184240 0.498792580 C29 C -0.222088970 0.880934790 0.541395450 N1 N -0.223000080 0.551729020 0.841469210 N2 N 0.590282990 0.445838900 0.541246230 N3 N -0.085590860 0.950341970 0.575161010 H1 H 0.138970030 0.722173260 0.659535040 H2 H -0.176782440 0.625484120 0.847972580 H3 H 0.400049660 0.625233910 0.602830420 H4 H 0.634394100 0.519865580 0.548528590 H5 H 0.181464130 0.259444830 0.566960160 H6 H -0.019612800 0.679859590 0.757756900 H7 H -0.076536040 0.373207200 0.626347130 H8 H 0.051294350 0.885562590 0.620328790 H9 H -0.247785010 0.315334950 0.725417360 H10 H -0.175223960 0.525694740 0.584858740 H11 H -0.039736080 1.023073460 0.582352630 H12 H -0.278716190 0.903141430 0.523108840 H13 H 0.700365340 0.172308190 0.473981150 H14 H -0.477758110 0.325750470 0.908858930 H15 H 0.794923080 0.360359560 0.495060080 H16 H -0.354967710 0.510116040 0.919520410 H17 H -0.160709070 1.073699270 0.543005790 O1 O -0.414475370 0.252090890 0.817920000 O2 O -0.273642760 0.660648910 0.544969890 O3 O 0.419136830 0.143546310 0.510196160 #END data_TH1_01534 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,+y,1/2-z 4 1/2-x,1/2-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,-y,1/2+z 8 1/2+x,1/2+y,1/2-z _cell_length_a 20.0441 _cell_length_b 10.7863 _cell_length_c 25.2589 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.552953890 0.055411370 0.172680070 C2 C 0.592757550 0.585118560 0.149170190 C3 C 0.732189140 -0.039417380 0.258107200 C4 C 0.507532160 0.278903230 0.182971810 C5 C 0.519086150 0.407001470 0.176664640 C6 C 0.727622050 -0.178705720 0.350993460 C7 C 0.674241210 0.058436130 0.185419950 C8 C 0.795947920 -0.068696130 0.285485920 C9 C 0.580006940 0.450253620 0.156005410 C10 C 0.670678110 -0.080766250 0.278371440 C11 C 0.480321100 0.617078040 0.185098290 C12 C 0.629389980 0.363794020 0.141685970 C13 C 0.566789090 0.006551250 0.116985460 C14 C 0.610523780 -0.052473160 0.252076250 C15 C 0.665987220 0.132959780 0.134408810 C16 C 0.618201930 0.238736290 0.147816030 C17 C 0.546132780 -0.107267680 0.036939030 C18 C 0.556800450 0.196532520 0.168606380 C19 C 0.525905670 -0.070476780 0.088043080 C20 C 0.612808600 0.016337580 0.206190500 C21 C 0.629014120 -0.104190500 -0.038103590 C22 C 0.732903040 0.030728480 0.211136590 C23 C 0.647855260 0.012650000 0.046279640 C24 C 0.628196250 0.048647880 0.096165430 C25 C 0.607159240 -0.066009970 0.015740340 C26 C 0.524443570 -0.221960570 -0.042873720 C27 C 0.788397950 -0.141826200 0.333634780 C28 C 0.537738240 0.664770380 0.165488090 C29 C 0.582461660 -0.185654050 -0.065572970 N1 N 0.670133240 -0.149776190 0.324603950 N2 N 0.470587950 0.492307470 0.190733350 N3 N 0.506190610 -0.184681410 0.006795300 H1 H 0.505571900 0.022904010 0.188725520 H2 H 0.626064000 -0.179268630 0.339032310 H3 H 0.460344060 0.246484190 0.198954290 H4 H 0.427036410 0.461152890 0.205510350 H5 H 0.675741600 0.400060690 0.125906580 H6 H 0.563316020 -0.084832960 0.268044170 H7 H 0.713299500 0.165419050 0.118391640 H8 H 0.478714820 -0.102846540 0.104038630 H9 H 0.781060610 0.061169170 0.196563240 H10 H 0.694530020 0.042782910 0.028834650 H11 H 0.462545220 -0.214091670 0.022042370 H12 H 0.595501090 -0.216752340 -0.104943220 H13 H 0.543927090 0.763944740 0.161514690 H14 H 0.832973300 -0.166195930 0.355404560 H15 H 0.438905520 0.674776310 0.197418410 H16 H 0.721027780 -0.233071090 0.386667420 H17 H 0.489241130 -0.282436180 -0.062665060 O1 O 0.850080700 -0.033466710 0.268456540 O2 O 0.682049190 -0.069246510 -0.057279740 O3 O 0.645549890 0.624669490 0.131244710 #END data_TH1_01535 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,1/2+y,1/2-z 4 1/2-x,-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,1/2-y,1/2+z 8 1/2+x,+y,1/2-z _cell_length_a 15.5385 _cell_length_b 16.6312 _cell_length_c 19.4678 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.224814520 0.172125220 0.524248430 C2 C 0.079100810 0.430074970 0.360976410 C3 C -0.007501310 0.073768590 0.611757420 C4 C 0.212430290 0.245185530 0.407179310 C5 C 0.175667300 0.308668670 0.369186060 C6 C -0.043447080 -0.090275260 0.605467700 C7 C 0.087452380 0.184533180 0.585384460 C8 C -0.088809180 0.044040320 0.643027540 C9 C 0.118264960 0.362896300 0.400519870 C10 C 0.050387060 0.020662920 0.579602160 C11 C 0.160896500 0.379562330 0.262165710 C12 C 0.097956520 0.352927730 0.470447280 C13 C 0.265421730 0.217042370 0.584536530 C14 C 0.127308060 0.049514470 0.550128170 C15 C 0.118887620 0.271533830 0.583372050 C16 C 0.133772690 0.291001460 0.507608300 C17 C 0.376210330 0.254724080 0.664285310 C18 C 0.191331350 0.236967280 0.475520560 C19 C 0.348677280 0.208540300 0.607662610 C20 C 0.145034720 0.130559020 0.553250920 C21 C 0.347889940 0.357759390 0.756513990 C22 C 0.012408840 0.156265350 0.614126450 C23 C 0.234891120 0.316095360 0.671941210 C24 C 0.207905270 0.271065960 0.616686110 C25 C 0.319583040 0.308739940 0.696762540 C26 C 0.488096320 0.291558150 0.743626830 C27 C -0.101815400 -0.042472640 0.637126830 C28 C 0.105301140 0.433746330 0.289159440 C29 C 0.436935220 0.344543290 0.777152540 N1 N 0.030617180 -0.060490200 0.577348730 N2 N 0.195515700 0.318618720 0.300358310 N3 N 0.459515850 0.247607290 0.688829920 H1 H 0.269215530 0.130451460 0.499463080 H2 H 0.072131070 -0.098380970 0.554315930 H3 H 0.256657850 0.203660430 0.382510660 H4 H 0.236599880 0.279744450 0.278041960 H5 H 0.053552340 0.395670070 0.493053290 H6 H 0.171553860 0.008026590 0.525434590 H7 H 0.074548310 0.313140920 0.608118200 H8 H 0.392886030 0.167020700 0.582965780 H9 H -0.033479930 0.195576550 0.639248310 H10 H 0.192877530 0.358193360 0.698066660 H11 H 0.499925050 0.208919890 0.665513750 H12 H 0.461440170 0.378428610 0.820348950 H13 H 0.079002860 0.481294490 0.257601630 H14 H -0.159821560 -0.067854120 0.658869420 H15 H 0.181112700 0.381332580 0.208938650 H16 H -0.051996540 -0.154660440 0.600587410 H17 H 0.554400370 0.280936480 0.758211870 O1 O -0.140117040 0.089383520 0.671276640 O2 O 0.299480610 0.405164880 0.785540530 O3 O 0.028896230 0.477964780 0.387359750 #END data_TH1_01536 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 12.8647 _cell_length_b 24.2792 _cell_length_c 10.7638 _cell_angle_alpha 90.0 _cell_angle_beta 61.6969 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.298072450 0.369009460 0.387160110 C2 C 0.749391140 0.287326870 0.306904700 C3 C 0.404179090 0.529290550 0.194959820 C4 C 0.455857550 0.291810110 0.299677860 C5 C 0.566013590 0.273382100 0.281919820 C6 C 0.344331190 0.565853010 -0.008399260 C7 C 0.396977370 0.458197700 0.355827170 C8 C 0.443706670 0.585026440 0.133191770 C9 C 0.633111460 0.306326160 0.325084010 C10 C 0.337973140 0.495481030 0.152296570 C11 C 0.716411890 0.203520920 0.202981730 C12 C 0.588754260 0.358042170 0.386354490 C13 C 0.232812030 0.382074470 0.544798580 C14 C 0.300940670 0.442702110 0.211595820 C15 C 0.420374880 0.430691290 0.467815920 C16 C 0.481262440 0.376096060 0.403763910 C17 C 0.073497010 0.380229330 0.782218520 C18 C 0.414761780 0.342605540 0.359969290 C19 C 0.121252830 0.364397860 0.639574680 C20 C 0.330528390 0.424660650 0.312054970 C21 C 0.089247680 0.430545560 0.977463080 C22 C 0.433041310 0.509699990 0.297839120 C23 C 0.252460460 0.430995890 0.727963030 C24 C 0.299209740 0.415587210 0.588698890 C25 C 0.138686890 0.413588620 0.827316700 C26 C -0.087144990 0.377839720 1.019246280 C27 C 0.408140730 0.600398300 0.027920730 C28 C 0.785279820 0.233144360 0.242167170 C29 C -0.029176910 0.409830840 1.069496790 N1 N 0.309707260 0.514871700 0.051028130 N2 N 0.609906100 0.222513020 0.221626030 N3 N -0.038449970 0.363166210 0.880228940 H1 H 0.246806560 0.343153670 0.353343420 H2 H 0.262326570 0.490611080 0.020659710 H3 H 0.404766240 0.266069540 0.266004570 H4 H 0.561750430 0.199010310 0.190810600 H5 H 0.642538560 0.382417260 0.418453480 H6 H 0.249874770 0.416933390 0.177943970 H7 H 0.471568080 0.456509680 0.501570820 H8 H 0.070208380 0.338646900 0.605854260 H9 H 0.484092930 0.536723360 0.328412460 H10 H 0.300371430 0.456645890 0.766026740 H11 H -0.084939060 0.339299080 0.847726500 H12 H -0.070094550 0.420737540 1.180075110 H13 H 0.869126440 0.216985750 0.226006330 H14 H 0.434210260 0.640484880 -0.021026300 H15 H 0.741585820 0.163199240 0.154760780 H16 H 0.317100250 0.576551640 -0.086367130 H17 H -0.175150250 0.362068580 1.085999070 O1 O 0.501520040 0.615116400 0.168965380 O2 O 0.144675390 0.459627910 1.018851370 O3 O 0.809229970 0.315451630 0.343813830 #END data_TH1_01537 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,1/2-z 3 -x,1/2+y,-z 4 1/2-x,-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,1/2+z 7 +x,1/2-y,+z 8 1/2+x,+y,1/2-z _cell_length_a 15.7367 _cell_length_b 46.1781 _cell_length_c 10.5504 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.186424960 0.897855530 0.872219250 C2 C -0.109002160 0.846250530 1.110902710 C3 C 0.185191070 0.981447340 1.054743010 C4 C 0.118929800 0.854871530 0.993585660 C5 C 0.045719620 0.843049760 1.050675060 C6 C 0.330640200 1.003791060 1.169530440 C7 C 0.116642580 0.942817140 0.939115250 C8 C 0.180163070 1.010412220 1.115873060 C9 C -0.031382480 0.858497250 1.051001330 C10 C 0.261452090 0.965522570 1.054406400 C11 C -0.021304250 0.803988610 1.163524880 C12 C -0.034496100 0.885971010 0.993477010 C13 C 0.154505770 0.904602510 0.738701740 C14 C 0.265496280 0.938078370 0.996137260 C15 C 0.044694300 0.926849980 0.871552140 C16 C 0.036894110 0.897543630 0.937717030 C17 C 0.155580220 0.904770520 0.511096920 C18 C 0.113922050 0.881802970 0.938040680 C19 C 0.193564250 0.896802220 0.627004820 C20 C 0.193624740 0.927050780 0.939442960 C21 C 0.038256620 0.928981230 0.387691440 C22 C 0.112814760 0.969600210 0.996028140 C23 C 0.040517220 0.928113140 0.625048410 C24 C 0.077500240 0.920356000 0.738264560 C25 C 0.078905690 0.920457830 0.509335740 C26 C 0.157932050 0.904684810 0.283177840 C27 C 0.259367130 1.020211810 1.173206720 C28 C -0.097358200 0.817695250 1.167125320 C29 C 0.084312640 0.919759050 0.274841800 N1 N 0.332572550 0.977237150 1.112267400 N2 N 0.048595480 0.816020640 1.107384610 N3 N 0.193216640 0.897269650 0.397074310 H1 H 0.245838750 0.885701700 0.872504250 H2 H 0.387072940 0.965805090 1.111912230 H3 H 0.178123800 0.842773060 0.993851880 H4 H 0.103831970 0.805006490 1.107046670 H5 H -0.094795250 0.897311510 0.995334950 H6 H 0.324663060 0.925964400 0.996398140 H7 H -0.014628090 0.938986340 0.871276880 H8 H 0.252747570 0.884697730 0.627322040 H9 H 0.055088170 0.982401170 0.997911380 H10 H -0.018471180 0.940190080 0.620472800 H11 H 0.248078690 0.886045080 0.398558050 H12 H 0.058004800 0.925302370 0.183296620 H13 H -0.151494260 0.807604140 1.212268470 H14 H 0.259864410 1.041136400 1.219256250 H15 H -0.011441960 0.782771090 1.204755080 H16 H 0.390060070 1.010707980 1.211589260 H17 H 0.193037180 0.897649090 0.200409860 O1 O 0.114261260 1.024629080 1.117199810 O2 O -0.028569410 0.942667500 0.384164690 O3 O -0.176812910 0.859383670 1.112207410 #END data_TH1_01538 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,1/2+y,1/2-z 4 1/2-x,-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,1/2-y,1/2+z 8 1/2+x,+y,1/2-z _cell_length_a 21.8745 _cell_length_b 11.2148 _cell_length_c 24.9702 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.353830530 0.568768240 0.901319280 C2 C 0.434572970 1.048109770 0.952231770 C3 C 0.177774310 0.647462470 0.831966200 C4 C 0.437314160 0.732055710 0.895744680 C5 C 0.455307880 0.849183020 0.908890740 C6 C 0.143369160 0.555007990 0.732822050 C7 C 0.253135300 0.664913420 0.902229850 C8 C 0.116371000 0.678291990 0.810489220 C9 C 0.416094010 0.924429690 0.938131910 C10 C 0.217913260 0.573293900 0.803135960 C11 C 0.530655120 1.005142090 0.905323590 C12 C 0.358530720 0.881176950 0.954126080 C13 C 0.337474730 0.517913460 0.956236340 C14 C 0.276030500 0.544629530 0.823890640 C15 C 0.280498760 0.706065920 0.955396160 C16 C 0.340891050 0.766887960 0.941329570 C17 C 0.338266280 0.377304020 1.028763110 C18 C 0.380709480 0.692238310 0.911949950 C19 C 0.357800680 0.411472440 0.977185540 C20 C 0.293003460 0.590325160 0.872871070 C21 C 0.277689980 0.415625400 1.112895410 C22 C 0.196428460 0.692790740 0.881911440 C23 C 0.278616450 0.558974910 1.035976330 C24 C 0.297631940 0.592464650 0.985641510 C25 C 0.298597630 0.450722040 1.058466840 C26 C 0.339704310 0.235257850 1.100904180 C27 C 0.102619230 0.625751680 0.758480280 C28 C 0.495166040 1.082004000 0.933323280 C29 C 0.301621740 0.301675540 1.131553630 N1 N 0.199429080 0.528823120 0.753994580 N2 N 0.511922340 0.892004750 0.893194550 N3 N 0.357849310 0.270816720 1.050997390 H1 H 0.384569900 0.511215740 0.878648310 H2 H 0.228222700 0.475769030 0.733434580 H3 H 0.467918080 0.674700970 0.873161880 H4 H 0.539905880 0.838012060 0.872272260 H5 H 0.329406570 0.941311470 0.976581040 H6 H 0.306664500 0.487306660 0.801322750 H7 H 0.249804120 0.763535100 0.978029090 H8 H 0.388415980 0.354162700 0.954591550 H9 H 0.164473520 0.749623590 0.903111450 H10 H 0.248095770 0.613481980 1.059860150 H11 H 0.386231950 0.218421710 1.029672120 H12 H 0.288092830 0.271099360 1.170886160 H13 H 0.511284810 1.170963620 0.942288200 H14 H 0.058619080 0.644819960 0.740675630 H15 H 0.575787870 1.028714820 0.890955180 H16 H 0.133967720 0.515186470 0.694169000 H17 H 0.357944020 0.150394820 1.114084930 O1 O 0.080725940 0.742832670 0.835009340 O2 O 0.243096580 0.478387500 1.139420680 O3 O 0.401028520 1.115098390 0.977684160 #END data_TH1_01539 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,-y,1/2-z 3 -x,1/2+y,1/2-z 4 1/2-x,1/2-y,+z 5 -x,-y,-z 6 1/2-x,+y,1/2+z 7 +x,1/2-y,1/2+z 8 1/2+x,1/2+y,-z _cell_length_a 14.7763 _cell_length_b 20.3369 _cell_length_c 20.3591 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.609262670 0.300390870 0.647311800 C2 C 0.601693040 0.249972440 0.927629170 C3 C 0.816323770 0.449764160 0.640408210 C4 C 0.614793210 0.217018540 0.743388910 C5 C 0.612699800 0.206749200 0.811864720 C6 C 0.962421720 0.440361110 0.554299480 C7 C 0.677615570 0.404121650 0.683553800 C8 C 0.885187030 0.503083190 0.640668280 C9 C 0.603986490 0.260197630 0.855326310 C10 C 0.824215310 0.395579440 0.597782070 C11 C 0.617406810 0.132292540 0.903570730 C12 C 0.597379660 0.324204370 0.829506340 C13 C 0.522174660 0.339324200 0.636238830 C14 C 0.758505150 0.345305990 0.597946860 C15 C 0.593116160 0.400017750 0.726592460 C16 C 0.599414390 0.334320720 0.762688180 C17 C 0.379894390 0.366757580 0.586258790 C18 C 0.608184470 0.280215400 0.719582480 C19 C 0.456626250 0.325723660 0.590118710 C20 C 0.686344160 0.349976280 0.640494410 C21 C 0.289666070 0.464442870 0.625234250 C22 C 0.741812810 0.453144550 0.683322830 C23 C 0.438416480 0.433456880 0.675461710 C24 C 0.513355160 0.393463060 0.679297630 C25 C 0.370282480 0.420826460 0.628845270 C26 C 0.237567110 0.393347130 0.535490740 C27 C 0.958865380 0.493742330 0.593996240 C28 C 0.609167380 0.181488310 0.948013280 C29 C 0.224181500 0.446085950 0.574938360 N1 N 0.897618080 0.392387240 0.555606500 N2 N 0.619209260 0.143817570 0.837418530 N3 N 0.312738150 0.354453150 0.540428480 H1 H 0.616035450 0.258627840 0.614077940 H2 H 0.903128790 0.353572580 0.525147670 H3 H 0.621541370 0.175433440 0.710268300 H4 H 0.625444550 0.105646720 0.806230200 H5 H 0.590747760 0.364297100 0.864260230 H6 H 0.765223510 0.303697540 0.564852230 H7 H 0.586361000 0.441717890 0.759776530 H8 H 0.463396130 0.284123170 0.557019720 H9 H 0.737691140 0.495491320 0.715519700 H10 H 0.429009630 0.475458250 0.707524780 H11 H 0.319755960 0.315738940 0.510005350 H12 H 0.163993470 0.475912280 0.569817670 H13 H 0.607956460 0.170781950 1.000042080 H14 H 1.011195640 0.530861020 0.591801210 H15 H 0.623028070 0.081128520 0.917781060 H16 H 1.016614240 0.432578750 0.519324890 H17 H 0.189684860 0.378951000 0.497859180 O1 O 0.879523720 0.550714190 0.677471010 O2 O 0.280054300 0.511835070 0.661912640 O3 O 0.594164970 0.295931200 0.966328610 #END data_TH1_01540 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 31.5721 _cell_length_b 18.0206 _cell_length_c 16.7009 _cell_angle_alpha 90.0 _cell_angle_beta 146.5731 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.231505350 0.340854800 0.242398770 C2 C 0.130934470 0.202522880 -0.211803600 C3 C 0.011320290 0.396889660 -0.002600920 C4 C 0.236883660 0.229280440 0.153297720 C5 C 0.211077790 0.197472880 0.040280100 C6 C -0.026142710 0.358218520 0.095120320 C7 C 0.102926040 0.396424810 0.033229730 C8 C -0.065636870 0.418013150 -0.092626490 C9 C 0.158551080 0.235505200 -0.091850260 C10 C 0.064416780 0.358229080 0.129180110 C11 C 0.213088630 0.095924270 -0.049954680 C12 C 0.132027100 0.305878890 -0.109806770 C13 C 0.262286020 0.415741560 0.262501860 C14 C 0.137236980 0.338489390 0.213686110 C15 C 0.134399360 0.412294260 -0.000776210 C16 C 0.157148370 0.337007730 0.000376860 C17 C 0.352846220 0.515574810 0.392090000 C18 C 0.209908730 0.298226850 0.132530830 C19 C 0.333200390 0.445392060 0.392309940 C20 C 0.155715030 0.357608170 0.165361590 C21 C 0.320945450 0.628889530 0.259742180 C22 C 0.031880060 0.415648010 -0.049103760 C23 C 0.228830000 0.523079540 0.130413680 C24 C 0.209555560 0.454589240 0.130421190 C25 C 0.300866940 0.554839040 0.261322420 C26 C 0.444395580 0.614916900 0.524037720 C27 C -0.079810670 0.395375340 -0.032519100 C28 C 0.162668060 0.129515600 -0.179568170 C29 C 0.397108640 0.655548150 0.402208990 N1 N 0.044019570 0.339842580 0.174660400 N2 N 0.237065060 0.128219000 0.057622810 N3 N 0.423693410 0.546972170 0.520752060 H1 H 0.272209050 0.310906000 0.344334050 H2 H 0.082101280 0.312180380 0.268989360 H3 H 0.277425500 0.199467120 0.254848440 H4 H 0.274644510 0.101103380 0.152252530 H5 H 0.091614240 0.333717310 -0.212802750 H6 H 0.177799350 0.308657830 0.315228450 H7 H 0.093752440 0.442194860 -0.102561990 H8 H 0.373729030 0.415548440 0.493827290 H9 H -0.010274060 0.445411830 -0.151028770 H10 H 0.190106850 0.554711490 0.031612730 H11 H 0.460796670 0.518779890 0.614192570 H12 H 0.415152600 0.709134170 0.408371420 H13 H 0.144797610 0.102519800 -0.262526430 H14 H -0.134807010 0.409107230 -0.092942030 H15 H 0.237279970 0.041710980 -0.024030960 H16 H -0.035631110 0.340946750 0.141481630 H17 H 0.501168410 0.633802720 0.630807580 O1 O -0.112734460 0.451707910 -0.207855300 O2 O 0.276410160 0.664005930 0.146871310 O3 O 0.085130310 0.234790320 -0.327825180 #END data_TH1_01541 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,+y,1/2-z 4 1/2-x,1/2-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,-y,1/2+z 8 1/2+x,1/2+y,1/2-z _cell_length_a 27.8606 _cell_length_b 30.027 _cell_length_c 13.1333 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.250021050 0.915622240 0.001691840 C2 C 0.250004230 0.766910800 -0.280079790 C3 C 0.131192760 0.991121020 -0.118928320 C4 C 0.250015380 0.830380710 -0.028415450 C5 C 0.250007410 0.795114750 -0.099304320 C6 C 0.056911980 1.020784470 0.006047990 C7 C 0.206261480 0.951732200 -0.137729470 C8 C 0.091370740 1.016987880 -0.165682620 C9 C 0.250008920 0.803827060 -0.204606720 C10 C 0.131651150 0.981680890 -0.013959220 C11 C 0.249971470 0.716406360 -0.133188100 C12 C 0.250013720 0.848307260 -0.238354330 C13 C 0.293758030 0.942484280 -0.032212410 C14 C 0.169599860 0.957129080 0.029565850 C15 C 0.250018750 0.932618440 -0.192535940 C16 C 0.250019530 0.882768990 -0.169277320 C17 C 0.368390030 0.981688790 -0.013972160 C18 C 0.250021410 0.873560590 -0.063737010 C19 C 0.330444120 0.957133870 0.029556230 C20 C 0.206286660 0.942483760 -0.032208020 C21 C 0.408671020 1.016988410 -0.165701970 C22 C 0.169194350 0.975701390 -0.180077270 C23 C 0.330847400 0.975699870 -0.180087620 C24 C 0.293781270 0.951731630 -0.137735360 C25 C 0.368848420 0.991124590 -0.118942920 C26 C 0.443122090 1.020804460 0.006033320 C27 C 0.054293210 1.030998320 -0.094249180 C28 C 0.249973330 0.722484560 -0.235377180 C29 C 0.445740620 1.031013490 -0.094266150 N1 N 0.094203190 0.996898140 0.046024100 N2 N 0.249991150 0.751307940 -0.066320180 N3 N 0.405833280 0.996915470 0.046012780 H1 H 0.250019760 0.908497380 0.083111250 H2 H 0.094604690 0.990105640 0.121114320 H3 H 0.250012600 0.823298510 0.052690990 H4 H 0.249987320 0.745151290 0.009060880 H5 H 0.250009540 0.853901160 -0.319895830 H6 H 0.169613640 0.950024110 0.110661940 H7 H 0.250016120 0.939732310 -0.273832340 H8 H 0.330430310 0.950033800 0.110654480 H9 H 0.167785120 0.983523310 -0.260599580 H10 H 0.332254240 0.983519120 -0.260611400 H11 H 0.405431690 0.990125820 0.121104390 H12 H 0.475712760 1.049974070 -0.123590610 H13 H 0.249955270 0.694182890 -0.286317170 H14 H 0.024314650 1.049950290 -0.123572920 H15 H 0.249955180 0.683661420 -0.098584310 H16 H 0.029716370 1.030902320 0.060258900 H17 H 0.470312760 1.030932280 0.060245260 O1 O 0.090312720 1.025550740 -0.257045520 O2 O 0.409716210 1.025569910 -0.257056280 O3 O 0.249989900 0.773820910 -0.372198670 #END data_TH1_01542 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 +x,-y,1/2+z 3 1/2+x,1/2+y,+z 4 1/2+x,1/2-y,1/2+z _cell_length_a 10.2697 _cell_length_b 19.172 _cell_length_c 16.4308 _cell_angle_alpha 90.0 _cell_angle_beta 116.5368 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.197967180 0.652751150 0.679944610 C2 C 0.825561880 0.647483870 0.892409610 C3 C 0.165317490 0.617295210 0.412206080 C4 C 0.425496950 0.604565660 0.817621580 C5 C 0.578421060 0.604710810 0.867510060 C6 C -0.016127990 0.514213610 0.298132570 C7 C 0.262305070 0.678054960 0.556089200 C8 C 0.159437780 0.607978000 0.320777730 C9 C 0.664207520 0.646892460 0.840335790 C10 C 0.081470380 0.575226730 0.441042050 C11 C 0.794638850 0.562276520 0.993866410 C12 C 0.595239280 0.689039610 0.762516300 C13 C 0.162309160 0.730241910 0.678417520 C14 C 0.087882340 0.584527080 0.527882060 C15 C 0.354055270 0.731184850 0.628280690 C16 C 0.445999340 0.688962730 0.713739750 C17 C 0.040250560 0.831759360 0.696007780 C18 C 0.361120820 0.646362360 0.741768930 C19 C 0.059879100 0.758819430 0.701110790 C20 C 0.177534080 0.635458830 0.584207580 C21 C 0.104216280 0.951801550 0.662523810 C22 C 0.255903250 0.668905150 0.471306980 C23 C 0.227774540 0.844069780 0.645417200 C24 C 0.247075700 0.772890290 0.650352910 C25 C 0.123949750 0.874818830 0.668166190 C26 C -0.083395940 0.932717450 0.714066500 C27 C 0.061604470 0.552866430 0.266251820 C28 C 0.883387880 0.601579690 0.971436050 C29 C -0.006561760 0.977042710 0.687834340 N1 N -0.007570730 0.524478400 0.382732020 N2 N 0.646601300 0.563276090 0.944108480 N3 N -0.061852040 0.862166710 0.718344110 H1 H 0.132536480 0.619869550 0.701599720 H2 H -0.067472750 0.494437160 0.403504670 H3 H 0.360282630 0.571819340 0.839166470 H4 H 0.585005970 0.533132230 0.963425540 H5 H 0.664336260 0.720906030 0.743378770 H6 H 0.022728240 0.551786640 0.549481300 H7 H 0.419388370 0.764012360 0.606654480 H8 H -0.005283670 0.726051690 0.722672460 H9 H 0.319064060 0.700428560 0.447085500 H10 H 0.290452750 0.878643290 0.624233030 H11 H -0.121622230 0.831256750 0.738247270 H12 H -0.026148290 1.032618690 0.685135440 H13 H 1.000128530 0.599638290 1.012179420 H14 H 0.052474140 0.543475580 0.198997170 H15 H 0.835593820 0.527880330 1.052320960 H16 H -0.089346940 0.473057340 0.258621320 H17 H -0.166107250 0.950498910 0.733115780 O1 O 0.231729830 0.644117200 0.294395410 O2 O 0.176090420 0.990229580 0.638376910 O3 O 0.902257080 0.683879040 0.869800110 #END data_TH1_01543 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,1/2+z 3 1/2-x,+y,1/2+z 4 1/2+x,-y,+z _cell_length_a 19.711 _cell_length_b 10.5604 _cell_length_c 13.5402 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.625018170 0.158390310 0.398904830 C2 C 0.902106550 -0.023948910 0.421770020 C3 C 0.657714770 0.508579510 0.241935470 C4 C 0.711663460 -0.022576180 0.371412120 C5 C 0.779608990 -0.063446300 0.378084090 C6 C 0.582504290 0.570092100 0.074325950 C7 C 0.682412060 0.361961620 0.374041780 C8 C 0.671685100 0.630936200 0.191532210 C9 C 0.830286390 0.018099950 0.414387370 C10 C 0.607708620 0.425129060 0.206299010 C11 C 0.862962910 -0.226976630 0.354519940 C12 C 0.812240760 0.141301850 0.444020490 C13 C 0.611047670 0.202304330 0.504461250 C14 C 0.594880380 0.309356090 0.254691810 C15 C 0.717730600 0.310962390 0.466255450 C16 C 0.745952410 0.181355310 0.437557190 C17 C 0.550864680 0.217526390 0.658204060 C18 C 0.695551530 0.098512490 0.400972830 C19 C 0.556260610 0.168306610 0.561723500 C20 C 0.632048860 0.279016130 0.337490440 C21 C 0.595506740 0.352664850 0.797215220 C22 C 0.694861100 0.474919880 0.326716570 C23 C 0.656052720 0.333146780 0.635289590 C24 C 0.661400940 0.285205710 0.541105030 C25 C 0.600655170 0.300163680 0.695589170 C26 C 0.489761070 0.231426930 0.811554060 C27 C 0.629826530 0.654520980 0.104728740 C28 C 0.914096450 -0.153375450 0.388725050 C29 C 0.535831000 0.311252590 0.851952670 N1 N 0.571236070 0.458510030 0.122847550 N2 N 0.797522950 -0.184625970 0.348955640 N3 N 0.496401000 0.185246070 0.717711840 H1 H 0.586154170 0.094434410 0.370667400 H2 H 0.535478680 0.398656870 0.097478280 H3 H 0.672936640 -0.086249280 0.343286970 H4 H 0.761180170 -0.242812250 0.322997160 H5 H 0.852432250 0.201768660 0.471624500 H6 H 0.556174000 0.245621440 0.226591660 H7 H 0.756537010 0.374824530 0.494442630 H8 H 0.517555660 0.104606260 0.533572100 H9 H 0.732997710 0.541214040 0.352285110 H10 H 0.693516140 0.396965750 0.666232900 H11 H 0.460833320 0.126103070 0.690810420 H12 H 0.529148400 0.346175830 0.926409050 H13 H 0.965358690 -0.189625740 0.392218590 H14 H 0.637545680 0.742002710 0.064744620 H15 H 0.870889470 -0.323340710 0.329664640 H16 H 0.550934760 0.585965470 0.010027800 H17 H 0.445123820 0.199624160 0.851074830 O1 O 0.715082780 0.704954260 0.221440880 O2 O 0.638379360 0.424876690 0.831143990 O3 O 0.947028170 0.045745150 0.453191310 #END data_TH1_01544 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 +x,-y,1/2+z 3 1/2+x,1/2+y,+z 4 1/2+x,1/2-y,1/2+z _cell_length_a 15.7209 _cell_length_b 17.4063 _cell_length_c 41.2328 _cell_angle_alpha 90.0 _cell_angle_beta 165.6847 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.312704550 0.691539490 0.150737920 C2 C 1.456162000 0.608810110 0.489844240 C3 C 0.869027940 0.760345010 0.442002550 C4 C 0.624085830 0.704205100 0.210500070 C5 C 0.905916350 0.682730770 0.295091150 C6 C 0.740002330 0.900423460 0.424760020 C7 C 0.743642560 0.670858200 0.352498750 C8 C 1.070499160 0.780332440 0.545906190 C9 C 1.157839740 0.631873230 0.400002800 C10 C 0.618234630 0.810705400 0.336931020 C11 C 1.209476680 0.691681550 0.356555240 C12 C 1.124837550 0.602644770 0.419478630 C13 C 0.163856350 0.613464600 0.105205630 C14 C 0.428669320 0.791156820 0.238936830 C15 C 0.774862850 0.597453040 0.343939000 C16 C 0.849952770 0.623542570 0.337019870 C17 C -0.271266630 0.517092850 -0.048188930 C18 C 0.598747040 0.674658470 0.232027250 C19 C -0.175668620 0.591671470 -0.022718890 C20 C 0.492507850 0.721948990 0.247501090 C21 C -0.121663510 0.386806810 0.029736770 C22 C 0.928402530 0.690032390 0.448050390 C23 C 0.321044810 0.489545610 0.185081790 C24 C 0.414815960 0.562313390 0.210126380 C25 C -0.023901810 0.465596050 0.055394350 C26 C -0.711144870 0.421431780 -0.203524400 C27 C 0.984570600 0.854639000 0.528297890 C28 C 1.460433400 0.643063930 0.459170540 C29 C -0.486235810 0.369152430 -0.108502650 N1 N 0.560383770 0.879861090 0.331245240 N2 N 0.939123500 0.711415530 0.276187650 N3 N -0.610540820 0.493366100 -0.175713760 H1 H 0.118978670 0.730982930 0.069752590 H2 H 0.380808460 0.915807630 0.255975380 H3 H 0.431068560 0.743494040 0.129823300 H4 H 0.758575190 0.747800650 0.201063610 H5 H 1.323080060 0.563626920 0.501117200 H6 H 0.235678980 0.830427550 0.158251430 H7 H 0.968311400 0.558074120 0.424808420 H8 H -0.368574190 0.630975890 -0.103363250 H9 H 1.123177990 0.652532440 0.530174970 H10 H 0.505250380 0.448553290 0.262627550 H11 H -0.787110060 0.530308360 -0.249679540 H12 H -0.573800200 0.312692700 -0.133653520 H13 H 1.671074660 0.628565630 0.520980770 H14 H 1.122284320 0.872533280 0.600677960 H15 H 1.208267130 0.717677620 0.332240730 H16 H 0.672653550 0.955805380 0.410038260 H17 H -0.982872440 0.409361060 -0.306727040 O1 O 1.290315860 0.737209810 0.638312950 O2 O 0.090177310 0.341073910 0.118706860 O3 O 1.678545030 0.564559770 0.581888070 #END data_TH1_01545 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,+y,1/2-z 4 1/2-x,1/2-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,-y,1/2+z 8 1/2+x,1/2+y,1/2-z _cell_length_a 10.6728 _cell_length_b 13.4733 _cell_length_c 43.6215 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.744266480 0.027841730 0.584416080 C2 C 0.912362150 -0.321200550 0.518374560 C3 C 1.101075310 0.145437040 0.613383160 C4 C 0.739986860 -0.079100310 0.535091280 C5 C 0.782973260 -0.164752750 0.519784200 C6 C 1.165055310 0.343358170 0.603314450 C7 C 0.951077920 0.012156910 0.608439150 C8 C 1.225680010 0.180926150 0.623988060 C9 C 0.866401390 -0.230638080 0.534286510 C10 C 1.016739180 0.209862640 0.598573080 C11 C 0.783742620 -0.267777650 0.474763760 C12 C 0.906503760 -0.209889840 0.564342620 C13 C 0.690428060 -0.016050860 0.613896940 C14 C 0.898816230 0.175411770 0.588616810 C15 C 0.898455250 -0.092746170 0.611728770 C16 C 0.864651200 -0.126326920 0.579317200 C17 C 0.538161910 -0.043677490 0.653517920 C18 C 0.780874840 -0.060774870 0.564492570 C19 C 0.573663490 0.003151290 0.625946950 C20 C 0.867256060 0.077630450 0.593597160 C21 C 0.584242950 -0.158904280 0.697624460 C22 C 1.066130230 0.045912890 0.618142160 C23 C 0.739340960 -0.127220610 0.655656200 C24 C 0.774152820 -0.081578410 0.628749630 C25 C 0.620644580 -0.109090450 0.668538250 C26 C 0.384313240 -0.070249390 0.692953870 C27 C 1.250429530 0.285334590 0.617686900 C28 C 0.863940980 -0.334102240 0.487389000 C29 C 0.459099980 -0.133888410 0.708538990 N1 N 1.051392730 0.307764480 0.593920960 N2 N 0.743694730 -0.185353570 0.490202500 N3 N 0.421417710 -0.025970850 0.666251050 H1 H 0.679635730 0.078393910 0.572966110 H2 H 0.990900960 0.353733230 0.583319530 H3 H 0.675612480 -0.028725490 0.523694300 H4 H 0.684003670 -0.138105970 0.479869130 H5 H 0.970747920 -0.262060280 0.574868890 H6 H 0.834408980 0.225738640 0.577210700 H7 H 0.962996200 -0.143218030 0.623160370 H8 H 0.509311950 0.053514150 0.614537210 H9 H 1.133149130 -0.001792780 0.629611310 H10 H 0.800667180 -0.177945930 0.667777360 H11 H 0.362549270 0.020861820 0.655464870 H12 H 0.427046640 -0.167728960 0.729610070 H13 H 0.893905910 -0.398610670 0.474582660 H14 H 1.339568810 0.315690970 0.624840200 H15 H 0.746772610 -0.276120840 0.451782480 H16 H 1.181767140 0.421067480 0.598437530 H17 H 0.291080560 -0.050775110 0.700704110 O1 O 1.300527890 0.125905160 0.636936600 O2 O 0.654838350 -0.216152960 0.711071690 O3 O 0.985148790 -0.379534990 0.530624000 #END data_TH1_01546 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 32.0605 _cell_length_b 17.8348 _cell_length_c 11.5042 _cell_angle_alpha 90.0 _cell_angle_beta 54.808 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.110863790 0.664017060 0.958315580 C2 C -0.094574360 0.639529330 1.104484070 C3 C 0.102615730 0.884727380 1.123811420 C4 C 0.026724210 0.588697400 1.075372060 C5 C -0.023036440 0.584790540 1.109014770 C6 C 0.133000430 0.910870350 1.303657550 C7 C 0.090971400 0.798308280 0.983049380 C8 C 0.098738910 0.962238060 1.176841950 C9 C -0.042162380 0.643030820 1.069597350 C10 C 0.121178280 0.825549310 1.163022750 C11 C -0.102295410 0.518102910 1.215637940 C12 C -0.010908990 0.705397060 0.995983930 C13 C 0.142873340 0.676589940 0.797641320 C14 C 0.124697350 0.752268120 1.112082400 C15 C 0.076415350 0.772414950 0.884269150 C16 C 0.037666190 0.709307330 0.963064120 C17 C 0.211013230 0.655604620 0.552443150 C18 C 0.056409440 0.650433540 1.003258560 C19 C 0.185731950 0.636804720 0.697245270 C20 C 0.109682760 0.739384580 1.023237470 C21 C 0.219134850 0.734452190 0.358498490 C22 C 0.087565600 0.869796750 1.032866320 C23 C 0.148901250 0.753746420 0.615952330 C24 C 0.124179000 0.735478440 0.757329500 C25 C 0.192794250 0.714120750 0.510873280 C26 C 0.279563020 0.633631120 0.307563920 C27 C 0.115507100 0.970231790 1.270069750 C28 C -0.122986730 0.572129550 1.180860640 C29 C 0.264052070 0.689228620 0.260475270 N1 N 0.135958830 0.840413910 1.252540780 N2 N -0.053885670 0.523494540 1.181479480 N3 N 0.254220310 0.616712640 0.448798550 H1 H 0.125303440 0.618578630 0.989361510 H2 H 0.149230200 0.797986360 1.280458700 H3 H 0.041121510 0.543450740 1.106280150 H4 H -0.040123550 0.481888960 1.209586510 H5 H -0.026754770 0.749291330 0.967160280 H6 H 0.139077870 0.706990500 1.142978440 H7 H 0.061995790 0.817787280 0.853280580 H8 H 0.200106930 0.591551030 0.728205910 H9 H 0.073445250 0.916560210 1.004665980 H10 H 0.135846700 0.798486060 0.580492690 H11 H 0.267189860 0.574863970 0.478783840 H12 H 0.284924990 0.701264130 0.148017480 H13 H -0.161403030 0.566227890 1.209396670 H14 H 0.113624010 1.025297600 1.312241460 H15 H -0.122811210 0.467648500 1.272334730 H16 H 0.145621950 0.915720520 1.372730030 H17 H 0.312830770 0.599446400 0.236356370 O1 O 0.082642960 1.014581670 1.143906440 O2 O 0.203855870 0.785301390 0.320113560 O3 O -0.111949680 0.689743530 1.071082500 #END data_TH1_01547 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 13.3009 _cell_length_b 18.7734 _cell_length_c 22.5416 _cell_angle_alpha 90.0 _cell_angle_beta 93.3279 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.383214270 0.465958880 0.121929220 C2 C 0.274385130 0.526371000 0.362232810 C3 C 0.102913120 0.377285630 0.049828800 C4 C 0.375260870 0.555335680 0.209053390 C5 C 0.347760180 0.567968580 0.267605380 C6 C 0.011609250 0.426304680 -0.056897530 C7 C 0.240205650 0.383789170 0.124614020 C8 C 0.006325630 0.344254890 0.027604380 C9 C 0.303690460 0.513676380 0.300451190 C10 C 0.147759460 0.432108480 0.017956250 C11 C 0.337838210 0.647973780 0.350382450 C12 C 0.287361560 0.446430650 0.274041690 C13 C 0.451055090 0.400629440 0.130206710 C14 C 0.239371580 0.463038860 0.039444870 C15 C 0.301869790 0.364712610 0.181689360 C16 C 0.314150450 0.434005350 0.216899300 C17 C 0.598683140 0.328787260 0.120894900 C18 C 0.358351530 0.488988320 0.184402900 C19 C 0.545736160 0.392841080 0.109383900 C20 C 0.284445440 0.438802000 0.092170470 C21 C 0.610696690 0.205785010 0.165582360 C22 C 0.150791240 0.353661210 0.103571460 C23 C 0.458696410 0.283117740 0.173868060 C24 C 0.406906980 0.345596130 0.162672830 C25 C 0.555582570 0.273568830 0.153170580 C26 C 0.747237550 0.257743110 0.111025310 C27 C -0.035458370 0.373446050 -0.028449670 C28 C 0.295198340 0.598128060 0.384363050 C29 C 0.710145010 0.202603870 0.141755680 N1 N 0.100463850 0.455247620 -0.034917340 N2 N 0.363715310 0.634096070 0.293707350 N3 N 0.694037060 0.319235310 0.100577110 H1 H 0.417309250 0.508402010 0.096877190 H2 H 0.132687230 0.494480510 -0.057650580 H3 H 0.409221120 0.597598020 0.184083460 H4 H 0.395253300 0.672866750 0.270122420 H5 H 0.253286890 0.405769550 0.300494900 H6 H 0.273360310 0.505316900 0.014506300 H7 H 0.267818870 0.322335600 0.206702040 H8 H 0.579672950 0.435126220 0.084428170 H9 H 0.114344080 0.311373950 0.127046950 H10 H 0.427612730 0.239604200 0.198570990 H11 H 0.724731180 0.358815820 0.077491610 H12 H 0.754083370 0.154636550 0.149284700 H13 H 0.275570330 0.610750330 0.429055190 H14 H -0.105710630 0.351650170 -0.046981530 H15 H 0.353876690 0.701550010 0.366059030 H16 H -0.018277990 0.448661960 -0.098571120 H17 H 0.820942730 0.256356210 0.092991190 O1 O -0.033981440 0.296411700 0.054752100 O2 O 0.574398320 0.157005340 0.193624800 O3 O 0.235840720 0.479733490 0.391590000 #END data_TH1_01548 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 -x,-y,-z 4 +x,-y,1/2+z _cell_length_a 11.1352 _cell_length_b 11.4885 _cell_length_c 39.0637 _cell_angle_alpha 90.0 _cell_angle_beta 117.296 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.052423890 0.117227650 0.968760940 C2 C 0.475045330 -0.051044340 0.933835130 C3 C -0.248669870 0.211788640 0.854539770 C4 C 0.222749890 -0.044671470 0.974686180 C5 C 0.325191110 -0.082553730 0.965597860 C6 C -0.514926340 0.134715670 0.825139630 C7 C -0.021447500 0.216606790 0.906785540 C8 C -0.347127960 0.247805400 0.814932900 C9 C 0.367109670 -0.012024110 0.943596410 C10 C -0.288198840 0.140387600 0.876885990 C11 C 0.485733480 -0.229045750 0.969847210 C12 C 0.305307340 0.097092850 0.930741710 C13 C 0.107465790 0.234831120 0.987731890 C14 C -0.193985990 0.106781880 0.914412690 C15 C 0.128059370 0.249235340 0.928047330 C16 C 0.205305240 0.134206440 0.939582880 C17 C 0.171706830 0.383843770 1.036049940 C18 C 0.164158510 0.062532360 0.961702670 C19 C 0.118482930 0.272189210 1.022551190 C20 C -0.062466390 0.144883000 0.928922850 C21 C 0.269301190 0.574088980 1.028260760 C22 C -0.113540520 0.249323640 0.870165140 C23 C 0.200511420 0.415549880 0.978848140 C24 C 0.148581530 0.306603240 0.965627000 C25 C 0.213025560 0.456179370 1.014320370 C26 C 0.235336340 0.531895760 1.084796120 C27 C -0.483548240 0.203173830 0.802155470 C28 C 0.530702950 -0.165532620 0.948827530 C29 C 0.276898940 0.605730450 1.065333400 N1 N -0.421249340 0.103582470 0.861430920 N2 N 0.386173680 -0.189904810 0.978200350 N3 N 0.184129640 0.424066390 1.070945770 H1 H 0.020713710 0.061888040 0.985826410 H2 H -0.449312430 0.052499160 0.877471390 H3 H 0.191131090 -0.099768180 0.991682920 H4 H 0.356016270 -0.240230300 0.993937150 H5 H 0.339837050 0.149310660 0.913861690 H6 H -0.225525830 0.051660090 0.931421700 H7 H 0.159714470 0.304486840 0.911005040 H8 H 0.086879470 0.217048100 1.039541380 H9 H -0.086319760 0.304212520 0.852231340 H10 H 0.233208600 0.473329640 0.962807780 H11 H 0.154500540 0.372162510 1.086446180 H12 H 0.316954700 0.690502030 1.077054490 H13 H 0.609634710 -0.198909370 0.942700740 H14 H -0.559943620 0.226281210 0.773570990 H15 H 0.525863250 -0.314248500 0.981228680 H16 H -0.615695700 0.100745880 0.816148230 H17 H 0.240204710 0.553870350 1.112369280 O1 O -0.314628320 0.309992430 0.794991860 O2 O 0.305848440 0.638473090 1.009732900 O3 O 0.512969490 0.009162730 0.914676770 #END data_TH1_01549 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,+z 3 1/4-x,1/4+y,1/4+z 4 1/4+x,1/4-y,1/4+z 5 +x,1/2+y,1/2+z 6 -x,1/2-y,1/2+z 7 1/4-x,3/4+y,3/4+z 8 1/4+x,3/4-y,3/4+z 9 1/2+x,+y,1/2+z 10 1/2-x,-y,1/2+z 11 3/4-x,1/4+y,3/4+z 12 3/4+x,1/4-y,3/4+z 13 1/2+x,1/2+y,+z 14 1/2-x,1/2-y,+z 15 3/4-x,3/4+y,1/4+z 16 3/4+x,3/4-y,1/4+z _cell_length_a 52.8266 _cell_length_b 19.2639 _cell_length_c 10.7649 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.435000150 0.146597360 0.556242480 C2 C 0.449386900 -0.133711430 0.739651390 C3 C 0.396678020 0.102287350 0.211378460 C4 C 0.430402530 0.057358580 0.734769150 C5 C 0.434210100 -0.011328000 0.775987460 C6 C 0.351583320 0.168528970 0.147893570 C7 C 0.430909600 0.085736900 0.357145360 C8 C 0.384504410 0.084479490 0.090974290 C9 C 0.445275580 -0.061123220 0.697208610 C10 C 0.385800550 0.151446710 0.292043440 C11 C 0.430544940 -0.097045800 0.937406250 C12 C 0.452510530 -0.041442490 0.576428930 C13 C 0.461592910 0.167060330 0.514200330 C14 C 0.397510840 0.167941000 0.405983290 C15 C 0.455489670 0.055541460 0.408808920 C16 C 0.448807940 0.025570830 0.536039750 C17 C 0.498944910 0.237673690 0.500160190 C18 C 0.437676960 0.075072540 0.616091380 C19 C 0.474383000 0.226524070 0.547382040 C20 C 0.419788060 0.135202620 0.437298660 C21 C 0.536150690 0.200039500 0.369934350 C22 C 0.419454020 0.069705640 0.245973330 C23 C 0.496712240 0.128577490 0.388097260 C24 C 0.472737650 0.117610520 0.434091220 C25 C 0.510260310 0.188843640 0.420310230 C26 C 0.536164300 0.309207150 0.487397530 C27 C 0.361039990 0.121783880 0.066165420 C28 C 0.441073290 -0.147400270 0.866403140 C29 C 0.548123780 0.264364260 0.410283840 N1 N 0.363385160 0.183423410 0.257748060 N2 N 0.427103850 -0.030852270 0.894787440 N3 N 0.512322260 0.296936910 0.531688840 H1 H 0.426409940 0.184766640 0.618044320 H2 H 0.355635610 0.218582910 0.315607320 H3 H 0.421845990 0.095393670 0.796297050 H4 H 0.419188360 0.004861260 0.950995590 H5 H 0.460974670 -0.080988930 0.518062620 H6 H 0.388961210 0.205957040 0.467572170 H7 H 0.464065000 0.017428200 0.347097570 H8 H 0.465820390 0.264535400 0.608936670 H9 H 0.427344060 0.032106150 0.181835000 H10 H 0.505948030 0.092000630 0.326440150 H11 H 0.504189010 0.331807090 0.588836290 H12 H 0.566991580 0.275548610 0.376805180 H13 H 0.443541720 -0.199292530 0.902794590 H14 H 0.351255260 0.111125430 -0.020002070 H15 H 0.424258570 -0.106233200 1.031760390 H16 H 0.334181090 0.196742620 0.131074320 H17 H 0.544755200 0.357238970 0.518372730 O1 O 0.393687580 0.041748250 0.019391970 O2 O 0.546339830 0.158094920 0.300163290 O3 O 0.458996630 -0.177886340 0.672352050 #END data_TH1_01550 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,-z _cell_length_a 11.2289 _cell_length_b 11.8914 _cell_length_c 16.07 _cell_angle_alpha 108.1196 _cell_angle_beta 59.152 _cell_angle_gamma 112.7725 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.920456540 0.357553120 0.252611740 C2 C 0.872583920 -0.009944880 -0.073183170 C3 C 0.800229730 0.119965980 0.454697110 C4 C 1.034001630 0.275065300 0.067390670 C5 C 1.018288240 0.183941930 -0.009915390 C6 C 0.970064590 0.155948140 0.545327250 C7 C 0.760037340 0.182581940 0.343944100 C8 C 0.752177750 0.034522290 0.523573430 C9 C 0.890396210 0.086673160 0.007756440 C10 C 0.928473870 0.217102480 0.435289080 C11 C 1.116638840 0.101799400 -0.181001000 C12 C 0.778078730 0.081483370 0.103832280 C13 C 0.787192030 0.402690620 0.295848480 C14 C 0.972992380 0.297583560 0.369853910 C15 C 0.682983400 0.178713360 0.287218230 C16 C 0.793226600 0.170335480 0.179373810 C17 C 0.652784230 0.549792760 0.356126290 C18 C 0.922218700 0.267531930 0.160627670 C19 C 0.785684420 0.523617580 0.316068150 C20 C 0.889050580 0.279767810 0.325103130 C21 C 0.382686960 0.480417650 0.417450010 C22 C 0.716752250 0.104124920 0.407834510 C23 C 0.528512560 0.331290930 0.353764540 C24 C 0.658122630 0.305570680 0.314670920 C25 C 0.523478170 0.453940310 0.375218280 C26 C 0.520305890 0.698701760 0.416198470 C27 C 0.848025000 0.060814160 0.567190180 C28 C 0.996593610 0.005926090 -0.169006020 C29 C 0.392173680 0.610922680 0.436299220 N1 N 1.010402290 0.232458620 0.481514070 N2 N 1.128647710 0.188790620 -0.104535790 N3 N 0.647493810 0.670403760 0.377323600 H1 H 1.020007080 0.432518710 0.238105320 H2 H 1.102124230 0.302024610 0.467520250 H3 H 1.133145060 0.349750130 0.052973680 H4 H 1.220065840 0.258466820 -0.117011620 H5 H 0.681022980 0.005437030 0.115018710 H6 H 1.072144390 0.372267400 0.355381860 H7 H 0.583588260 0.103855390 0.301703530 H8 H 0.884862540 0.598267780 0.301615940 H9 H 0.618614100 0.028486370 0.424334900 H10 H 0.427098320 0.259606820 0.369317250 H11 H 0.740147480 0.738844280 0.363604570 H12 H 0.293369870 0.636258890 0.467056140 H13 H 0.990380720 -0.061415940 -0.230972750 H14 H 0.819044150 0.001894720 0.617979570 H15 H 1.209810110 0.115120690 -0.251611380 H16 H 1.042586220 0.176904970 0.576996520 H17 H 0.529483380 0.796096850 0.429699300 O1 O 0.640731550 -0.050733650 0.541437410 O2 O 0.268769090 0.398137430 0.434651040 O3 O 0.761939020 -0.095501250 -0.059261560 #END data_TH1_01551 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 30.9719 _cell_length_b 16.248 _cell_length_c 13.6417 _cell_angle_alpha 90.0 _cell_angle_beta 65.1591 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.348905790 1.233129440 0.054193770 C2 C 0.441258520 1.000487050 0.226396010 C3 C 0.416017270 1.457893840 0.086160640 C4 C 0.395613960 1.097135280 0.033026210 C5 C 0.417710950 1.042050800 0.077570450 C6 C 0.457788850 1.566275550 -0.086658650 C7 C 0.373708510 1.331121660 0.157373310 C8 C 0.438507410 1.534250940 0.102972470 C9 C 0.418070570 1.058126930 0.178607760 C10 C 0.415667210 1.440265780 -0.014518950 C11 C 0.461153720 0.916628030 0.063544250 C12 C 0.396039060 1.130082580 0.234774890 C13 C 0.298885160 1.239554310 0.145037130 C14 C 0.394231650 1.367678760 -0.029544400 C15 C 0.349081330 1.264270680 0.241078080 C16 C 0.374456910 1.183916510 0.191422550 C17 C 0.213448880 1.238360200 0.226847850 C18 C 0.374346620 1.167037680 0.089888660 C19 C 0.256841570 1.230499910 0.134444590 C20 C 0.373600460 1.314159180 0.055857540 C21 C 0.167480350 1.263621540 0.426471610 C22 C 0.394644710 1.401999430 0.171891140 C23 C 0.256567180 1.264120630 0.336701720 C24 C 0.298952480 1.256473800 0.246603030 C25 C 0.213018240 1.255199430 0.328461140 C26 C 0.127890670 1.236902900 0.307099520 C27 C 0.459351980 1.586892320 0.007997740 C28 C 0.462764690 0.928420040 0.160239010 C29 C 0.124982940 1.253045000 0.407094570 N1 N 0.436729590 1.495387100 -0.098737110 N2 N 0.439430730 0.971199400 0.022472330 N3 N 0.170536520 1.229620650 0.218983660 H1 H 0.348834200 1.220076860 -0.024149680 H2 H 0.436437240 1.482650770 -0.170706290 H3 H 0.395535790 1.084158660 -0.045008880 H4 H 0.439133110 0.959821920 -0.049812660 H5 H 0.396934300 1.140688810 0.312350730 H6 H 0.394151940 1.354651740 -0.107566150 H7 H 0.349156290 1.277306490 0.319299010 H8 H 0.256782730 1.217504200 0.056395520 H9 H 0.395508380 1.417354080 0.248375820 H10 H 0.255026940 1.277069170 0.416057140 H11 H 0.170928570 1.217573810 0.146196130 H12 H 0.090699790 1.258455660 0.475219310 H13 H 0.480226090 0.884104010 0.190546900 H14 H 0.476281320 1.643422130 0.014998390 H15 H 0.476921150 0.863471350 0.013279040 H16 H 0.473076100 1.604596400 -0.158067740 H17 H 0.096717560 1.228852750 0.291140870 O1 O 0.439191100 1.550711230 0.190127570 O2 O 0.166357240 1.278317660 0.515773690 O3 O 0.441964390 1.013423740 0.314361950 #END data_TH1_01552 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 +x,-y,1/2+z _cell_length_a 10.1826 _cell_length_b 17.179 _cell_length_c 14.483 _cell_angle_alpha 90.0 _cell_angle_beta 145.9574 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.275826160 0.222192810 0.966899630 C2 C 0.014654290 0.536232870 0.919745350 C3 C -0.025847870 0.094574970 1.018537410 C4 C 0.085958030 0.354205500 0.812992110 C5 C 0.025249620 0.430161980 0.805730830 C6 C -0.316638170 -0.033501320 0.819698200 C7 C 0.213179650 0.198103970 1.095481430 C8 C -0.123688880 0.053317270 1.043170360 C9 C 0.077800390 0.456257190 0.926116130 C10 C -0.078003610 0.069884400 0.897789850 C11 C -0.148339180 0.554262460 0.669435390 C12 C 0.192007630 0.405437470 1.054188120 C13 C 0.538422710 0.220177090 1.140808300 C14 C 0.015779020 0.109437980 0.875520920 C15 C 0.374896310 0.269006580 1.190926520 C16 C 0.251382680 0.331283370 1.061468560 C17 C 0.947756910 0.198359090 1.349849250 C18 C 0.197615500 0.305807440 0.939795190 C19 C 0.712696380 0.196726890 1.182657050 C20 C 0.159425710 0.172704400 0.973784840 C21 C 1.251111400 0.225526430 1.649044310 C22 C 0.121496300 0.159425980 1.117046310 C23 C 0.821903430 0.247163060 1.425713870 C24 C 0.592384430 0.245605010 1.262596510 C25 C 1.003875260 0.223553950 1.472339650 C26 C 1.356777480 0.176076730 1.557186080 C27 C -0.273464810 -0.012788200 0.933470190 C28 C -0.102889920 0.582960330 0.781161030 C29 C 1.422632360 0.199639910 1.680950060 N1 N -0.223065200 0.006046940 0.801029180 N2 N -0.087201320 0.480298330 0.679819630 N3 N 1.127204180 0.175152030 1.396104790 H1 H 0.234286350 0.202567660 0.872983960 H2 H -0.260148320 -0.011519650 0.714707610 H3 H 0.044607100 0.334633260 0.719467430 H4 H -0.124644840 0.461502820 0.593808080 H5 H 0.229986040 0.427277800 1.144925020 H6 H -0.025550120 0.089910850 0.781988980 H7 H 0.416355820 0.288600290 1.284692290 H8 H 0.671258380 0.177177070 1.089080800 H9 H 0.158278010 0.176968330 1.208898650 H10 H 0.870880800 0.266238070 1.522938920 H11 H 1.086647730 0.157145070 1.308254590 H12 H 1.605737470 0.199698800 1.807193490 H13 H -0.153479560 0.641737420 0.769566210 H14 H -0.350133390 -0.045253350 0.945224410 H15 H -0.235454630 0.588102470 0.565704190 H16 H -0.427421210 -0.082426560 0.737141610 H17 H 1.481661320 0.156653090 1.578495220 O1 O -0.080340380 0.073957980 1.147751550 O2 O 1.303613570 0.247279000 1.757673100 O3 O 0.058896680 0.560062590 1.023501790 #END data_TH1_01553 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,+y,1/2-z 4 1/2-x,1/2-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,-y,1/2+z 8 1/2+x,1/2+y,1/2-z _cell_length_a 48.0934 _cell_length_b 10.6415 _cell_length_c 13.821 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.844682870 0.722544010 0.603101350 C2 C 0.936739970 0.498908130 0.812416150 C3 C 0.844242750 1.091407350 0.732553680 C4 C 0.891399020 0.601537470 0.600126630 C5 C 0.913418230 0.548290100 0.653570840 C6 C 0.844064830 1.308401640 0.619578020 C7 C 0.844477440 0.864815340 0.742701240 C8 C 0.844086040 1.215467200 0.782067320 C9 C 0.913633060 0.554724880 0.755285200 C10 C 0.844298090 1.082891120 0.630927810 C11 C 0.956842850 0.436294620 0.656514050 C12 C 0.891532480 0.615157100 0.803115240 C13 C 0.819388570 0.659024750 0.648687840 C14 C 0.844442610 0.964748490 0.584742890 C15 C 0.844587910 0.735721950 0.791049160 C16 C 0.870024970 0.667184050 0.751072330 C17 C 0.776250300 0.545512770 0.652851830 C18 C 0.870062010 0.660059810 0.648954410 C19 C 0.798210160 0.599644010 0.599639000 C20 C 0.844529930 0.857581130 0.640588490 C21 C 0.752887260 0.495206740 0.811450210 C22 C 0.844335140 0.980205330 0.787653310 C23 C 0.797873630 0.613256040 0.802622650 C24 C 0.819322800 0.666147450 0.750806080 C25 C 0.775933830 0.551941790 0.754562530 C26 C 0.733049230 0.431745840 0.655340920 C27 C 0.844003890 1.323161060 0.716915150 C28 C 0.958314980 0.439210210 0.754352880 C29 C 0.731485640 0.434609880 0.753163130 N1 N 0.844207850 1.192489260 0.576896130 N2 N 0.935199160 0.488785120 0.606700180 N3 N 0.754629510 0.485123860 0.605752910 H1 H 0.844723400 0.717024790 0.524314210 H2 H 0.844247260 1.186174810 0.504189920 H3 H 0.891431690 0.596064290 0.521647800 H4 H 0.935003570 0.484297120 0.533916640 H5 H 0.892313270 0.618538100 0.881456720 H6 H 0.844483090 0.959205240 0.506266940 H7 H 0.844548700 0.741241390 0.869716810 H8 H 0.798255910 0.594170360 0.521160260 H9 H 0.844288060 0.989951620 0.865725180 H10 H 0.797018640 0.616606110 0.880955530 H11 H 0.754898180 0.480636410 0.532972120 H12 H 0.714138530 0.391521790 0.790303450 H13 H 0.975715280 0.396830140 0.791674680 H14 H 0.843892530 1.416146880 0.748503520 H15 H 0.972666930 0.392369360 0.612169650 H16 H 0.844005270 1.387270250 0.570033160 H17 H 0.717352450 0.387173570 0.610831930 O1 O 0.844043110 1.224860650 0.870585890 O2 O 0.752229520 0.499852520 0.900162210 O3 O 0.937310730 0.503576560 0.901134820 #END data_TH1_01554 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,+y,1/2-z 4 1/2-x,1/2-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,-y,1/2+z 8 1/2+x,1/2+y,1/2-z _cell_length_a 26.4407 _cell_length_b 17.7842 _cell_length_c 13.4581 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.085874340 0.229618390 0.924943520 C2 C 0.063129050 0.485605680 1.188139140 C3 C -0.029986130 0.084368970 1.043640890 C4 C 0.074364780 0.373212550 0.947676620 C5 C 0.068919520 0.434014720 1.014058800 C6 C -0.102382070 0.018171140 0.921091930 C7 C 0.043192980 0.164474830 1.061935650 C8 C -0.068812990 0.034895980 1.089637040 C9 C 0.068839990 0.421927280 1.117415060 C10 C -0.029524470 0.097767840 0.940571580 C11 C 0.058189380 0.566743170 1.040980800 C12 C 0.074274200 0.348179560 1.153778640 C13 C 0.134762380 0.193348580 0.961851710 C14 C 0.007476810 0.144773500 0.897750980 C15 C 0.085843560 0.205769450 1.115653490 C16 C 0.079590940 0.288768260 1.089100600 C17 C 0.218198610 0.140757570 0.950117540 C18 C 0.079611880 0.301682160 0.985473950 C19 C 0.175783840 0.173982400 0.904237430 C20 C 0.043232830 0.177460520 0.958325190 C21 C 0.263208000 0.092531850 1.102432620 C22 C 0.007051590 0.118577730 1.103598520 C23 C 0.176204080 0.147944160 1.110117750 C24 C 0.134773040 0.180373530 1.065465480 C25 C 0.218695680 0.127532530 1.053225060 C26 C 0.301748390 0.088291470 0.936659240 C27 C -0.104948930 0.002971380 1.019578820 C28 C 0.057801620 0.558996540 1.141096620 C29 C 0.304661160 0.074051210 1.035358900 N1 N -0.066022880 0.064026690 0.881757110 N2 N 0.063552590 0.506649890 0.978491550 N3 N 0.260067170 0.120604260 0.894317850 H1 H 0.085884870 0.239615590 0.844998650 H2 H -0.065620770 0.073691150 0.808025800 H3 H 0.074375710 0.383145410 0.868040190 H4 H 0.063617130 0.515168000 0.904509750 H5 H 0.074056190 0.340750410 1.233723370 H6 H 0.007501980 0.154747780 0.818123530 H7 H 0.085828920 0.195787040 1.195477400 H8 H 0.175780790 0.183943440 0.824607140 H9 H 0.005666710 0.107134560 1.182666010 H10 H 0.177765560 0.137017020 1.189299860 H11 H 0.259629330 0.130118020 0.820553090 H12 H 0.338164890 0.048415550 1.066633120 H13 H 0.053488500 0.607647320 1.188567630 H14 H -0.134178380 -0.033539660 1.048437640 H15 H 0.054288730 0.620798480 1.004693820 H16 H -0.128886730 -0.005022570 0.867922620 H17 H 0.332154540 0.074960090 0.885679670 O1 O -0.069859140 0.022533610 1.179346780 O2 O 0.264365200 0.080520100 1.192220120 O3 O 0.062949990 0.476221180 1.278499620 #END data_TH1_01555 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,1/2+z 3 1/2-x,+y,1/2+z 4 1/2+x,-y,+z _cell_length_a 14.726 _cell_length_b 16.0244 _cell_length_c 11.6528 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.086575500 0.223923520 0.449803980 C2 C 0.100156010 0.382036360 0.897154710 C3 C -0.161241310 0.331812940 0.319592760 C4 C 0.176683870 0.308492400 0.601151950 C5 C 0.177353000 0.346181240 0.710487860 C6 C -0.168210570 0.407127680 0.104141830 C7 C -0.074820950 0.259927560 0.465417510 C8 C -0.248979950 0.367709090 0.280174880 C9 C 0.100246910 0.342530870 0.781685730 C10 C -0.083120470 0.335507660 0.250189130 C11 C 0.256724170 0.424594390 0.855071740 C12 C 0.022244160 0.300678170 0.742261190 C13 C 0.058869830 0.134496620 0.478742350 C14 C -0.000279930 0.301251740 0.288429560 C15 C -0.056832620 0.216293990 0.579738380 C16 C 0.021466670 0.263860760 0.635572860 C17 C 0.067743050 -0.015135120 0.477176830 C18 C 0.099358190 0.267979170 0.564928770 C19 C 0.102219390 0.063019930 0.442650240 C20 C 0.003124770 0.264051400 0.394870610 C21 C -0.046766550 -0.102246240 0.584422290 C22 C -0.155617260 0.293391970 0.427950890 C23 C -0.052594840 0.053968440 0.582957060 C24 C -0.019044600 0.130302170 0.549338490 C25 C -0.009789040 -0.020183390 0.547467290 C26 C 0.077899470 -0.164909720 0.474428350 C27 C -0.245770600 0.405662490 0.166582850 C28 C 0.184936170 0.423370220 0.927713480 C29 C 0.003682070 -0.174127100 0.541900050 N1 N -0.088863180 0.373359850 0.143596090 N2 N 0.254009270 0.387429010 0.749506460 N3 N 0.109719980 -0.088214110 0.442375370 H1 H 0.146690280 0.227125240 0.395334110 H2 H -0.032881670 0.375932370 0.094077310 H3 H 0.236547060 0.311669110 0.546867180 H4 H 0.309101790 0.389968080 0.698417040 H5 H -0.035993380 0.298984000 0.799109410 H6 H 0.059616460 0.304426630 0.234202960 H7 H -0.116858770 0.213103140 0.634122570 H8 H 0.162093310 0.066230820 0.388388170 H9 H -0.216960120 0.291557890 0.479310160 H10 H -0.112140410 0.047966130 0.637021610 H11 H 0.165186910 -0.084454990 0.392081220 H12 H -0.019825990 -0.235668130 0.565776250 H13 H 0.189193140 0.453359380 1.010688880 H14 H -0.307475840 0.432923250 0.132989600 H15 H 0.320253500 0.454974140 0.876278140 H16 H -0.164516260 0.435036720 0.019608990 H17 H 0.116243890 -0.217562380 0.442026270 O1 O -0.317837540 0.365131470 0.339433240 O2 O -0.114302120 -0.107957550 0.645662580 O3 O 0.033602890 0.379560400 0.960486100 #END data_TH1_01556 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 27.6495 _cell_length_b 22.161 _cell_length_c 20.7672 _cell_angle_alpha 90.0 _cell_angle_beta 23.6181 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.318590150 1.058818010 0.270644620 C2 C -0.144796590 0.979386490 0.737400030 C3 C 0.198916600 1.172042670 0.573078140 C4 C 0.178152920 0.971413450 0.406719920 C5 C 0.064384670 0.953872950 0.521487470 C6 C 0.291998190 1.159016700 0.583459500 C7 C 0.194912990 1.140240830 0.466736400 C8 C 0.153521190 1.212648080 0.680062010 C9 C -0.024500810 0.997343760 0.616002860 C10 C 0.286931950 1.127892930 0.478734110 C11 C -0.071111380 0.875103230 0.653291390 C12 C 0.001670250 1.058713630 0.594471590 C13 C 0.359698520 1.104284060 0.169739670 C14 C 0.329339640 1.089637620 0.377691160 C15 C 0.155853260 1.140052780 0.443836320 C16 C 0.112656320 1.075916190 0.482521240 C17 C 0.493635300 1.150070510 -0.070325740 C18 C 0.201121010 1.031805350 0.388376500 C19 C 0.469775730 1.104705040 0.004652490 C20 C 0.283327590 1.096092630 0.372606240 C21 C 0.430549850 1.242361810 -0.055826420 C22 C 0.153632680 1.177540530 0.565281020 C23 C 0.294765970 1.192676730 0.190375120 C24 C 0.271323380 1.148436040 0.263760340 C25 C 0.406413150 1.194301690 0.021899080 C26 C 0.629224510 1.195202720 -0.312278790 C27 C 0.207561260 1.202355820 0.677178550 C28 C -0.160484210 0.914584550 0.747965140 C29 C 0.549351920 1.239027410 -0.230698180 N1 N 0.331323580 1.122588050 0.486664870 N2 N 0.038359160 0.893511590 0.542972170 N3 N 0.603431070 1.151787470 -0.236101750 H1 H 0.386806580 1.024764400 0.198048830 H2 H 0.394298390 1.090967270 0.419053690 H3 H 0.246125880 0.937508010 0.334387660 H4 H 0.102090710 0.862483730 0.475219870 H5 H -0.068674380 1.091063510 0.669104990 H6 H 0.397287370 1.055711100 0.305359120 H7 H 0.087736140 1.174054300 0.516331800 H8 H 0.537707800 1.070780800 -0.067623760 H9 H 0.085953070 1.211969400 0.639384410 H10 H 0.229540270 1.227366670 0.257952030 H11 H 0.665709740 1.120094320 -0.301855300 H12 H 0.572445410 1.272754050 -0.294440070 H13 H -0.246128130 0.898610800 0.834143190 H14 H 0.178299000 1.230459580 0.752488910 H15 H -0.081091780 0.826813290 0.659407610 H16 H 0.333157470 1.150708460 0.579724850 H17 H 0.717884470 1.191997360 -0.442163680 O1 O 0.076793120 1.251407530 0.763275140 O2 O 0.355690790 1.281336640 0.022477000 O3 O -0.223500290 1.016603870 0.821002960 #END data_TH1_01557 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,-z _cell_length_a 11.019 _cell_length_b 10.7292 _cell_length_c 19.3321 _cell_angle_alpha 82.5356 _cell_angle_beta 126.2694 _cell_angle_gamma 104.7931 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.149371480 0.168923810 0.747244830 C2 C -0.203714140 0.229132160 0.869137400 C3 C -0.221078820 -0.010218140 0.498912680 C4 C 0.085641740 0.315636430 0.812729170 C5 C -0.002392230 0.326442960 0.841764590 C6 C -0.247796080 0.084357480 0.350244800 C7 C -0.084176950 0.005030820 0.652684640 C8 C -0.351694000 -0.076803100 0.415474760 C9 C -0.110232110 0.218904070 0.838694900 C10 C -0.112812720 0.098211990 0.503299800 C11 C -0.067727210 0.456735900 0.902382860 C12 C -0.129158000 0.100115000 0.806180050 C13 C 0.223588060 0.057459480 0.799919970 C14 C 0.010608270 0.160586650 0.582772740 C15 C -0.049201000 -0.031299940 0.740873510 C16 C -0.043342190 0.089389460 0.777810010 C17 C 0.428033700 -0.054350980 0.892278590 C18 C 0.064570560 0.198132750 0.781252670 C19 C 0.378067050 0.056933310 0.847051750 C20 C 0.023754130 0.113823970 0.656196490 C21 C 0.373194620 -0.281264080 0.936829300 C22 C -0.204560010 -0.055728170 0.575061660 C23 C 0.164743400 -0.159890460 0.840674370 C24 C 0.115765640 -0.051363970 0.796488550 C25 C 0.321858690 -0.163364480 0.889401170 C26 C 0.634537210 -0.164538950 0.984809830 C27 C -0.355778300 -0.020256390 0.341566480 C28 C -0.173268600 0.357183150 0.901202460 C29 C 0.538515940 -0.272519530 0.984740640 N1 N -0.129372470 0.142779340 0.428252520 N2 N 0.015954290 0.443225400 0.873776690 N3 N 0.582576730 -0.058055340 0.940277460 H1 H 0.232606980 0.252858450 0.749912090 H2 H -0.051770360 0.220377810 0.431541660 H3 H 0.168559600 0.399218450 0.815372120 H4 H 0.093175560 0.520047260 0.875909060 H5 H -0.213108680 0.019176350 0.804666120 H6 H 0.093544530 0.244195220 0.585460490 H7 H -0.132319780 -0.115104760 0.738204040 H8 H 0.460944350 0.140551650 0.849690390 H9 H -0.289810200 -0.139397870 0.569519470 H10 H 0.085924340 -0.245370460 0.839761350 H11 H 0.658346660 0.020055970 0.942244850 H12 H 0.583155930 -0.355222120 1.020623450 H13 H -0.237666450 0.370943550 0.924286030 H14 H -0.448105050 -0.064313420 0.278951110 H15 H -0.043525660 0.552526630 0.925972170 H16 H -0.248935170 0.127704580 0.296093840 H17 H 0.757654610 -0.156253390 1.020013090 O1 O -0.447302430 -0.171454340 0.410311360 O2 O 0.282407280 -0.377300820 0.935107320 O3 O -0.298355260 0.136505920 0.866964510 #END data_TH1_01558 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,-z _cell_length_a 23.8165 _cell_length_b 10.5878 _cell_length_c 14.9153 _cell_angle_alpha 90.0 _cell_angle_beta 129.1138 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.494032670 0.717804930 0.669392140 C2 C 0.350267490 0.881088460 0.850185630 C3 C 0.385680220 0.361868650 0.517955940 C4 C 0.424638170 0.891328270 0.686589610 C5 C 0.390137260 0.927571460 0.732132190 C6 C 0.324123740 0.300702270 0.290944110 C7 C 0.451198890 0.510249370 0.676372200 C8 C 0.349182730 0.237462440 0.471388720 C9 C 0.386503520 0.843916350 0.801671280 C10 C 0.389314750 0.447395040 0.449516040 C11 C 0.325419010 1.084065840 0.751953570 C12 C 0.417821500 0.723288980 0.825235790 C13 C 0.568738940 0.678193650 0.778304280 C14 C 0.424069920 0.565101530 0.494573080 C15 C 0.488045490 0.561414990 0.797673560 C16 C 0.451513700 0.687751630 0.780856340 C17 C 0.698581320 0.671811450 0.913891380 C18 C 0.454788950 0.772671160 0.711152330 C19 C 0.634190140 0.717574470 0.810077820 C20 C 0.454471540 0.595269600 0.606725070 C21 C 0.763683560 0.538268310 1.093790330 C22 C 0.417258030 0.395405960 0.632252220 C23 C 0.628429800 0.548659450 0.949343670 C24 C 0.565528570 0.593220830 0.848047370 C25 C 0.696140870 0.587162930 0.984130540 C26 C 0.828659930 0.666797690 1.048510850 C27 C 0.318732200 0.214228050 0.352096620 C28 C 0.320041810 1.008232920 0.819365070 C29 C 0.830106110 0.585298190 1.119937770 N1 N 0.358187130 0.414129080 0.337066300 N2 N 0.359253370 1.046208080 0.709067970 N3 N 0.765294650 0.709526390 0.948341030 H1 H 0.496539430 0.783361080 0.615612730 H2 H 0.360852530 0.475469420 0.288250620 H3 H 0.427145240 0.956596580 0.633014460 H4 H 0.361913380 1.105910020 0.659285250 H5 H 0.414102810 0.661098950 0.879038140 H6 H 0.426579880 0.630430490 0.441036530 H7 H 0.485537210 0.495954730 0.851364030 H8 H 0.636668060 0.782867590 0.756485850 H9 H 0.413540480 0.327489470 0.682695970 H10 H 0.628388790 0.483417890 1.005312090 H11 H 0.766913310 0.770099800 0.897949270 H12 H 0.881128510 0.553205340 1.198596560 H13 H 0.292927810 1.040926690 0.851977130 H14 H 0.291431910 0.125318290 0.313160530 H15 H 0.303313100 1.178792150 0.728160810 H16 H 0.301845150 0.285121620 0.202246400 H17 H 0.877436240 0.702756560 1.066492210 O1 O 0.345428190 0.161617710 0.529675140 O2 O 0.762691900 0.464380860 1.156197180 O3 O 0.346513970 0.809493010 0.910966240 #END data_TH1_01559 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 14.2958 _cell_length_b 14.6783 _cell_length_c 13.5947 _cell_angle_alpha 90.0 _cell_angle_beta 94.1653 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.281919960 0.445589880 0.821529570 C2 C 0.643449910 0.435203780 0.653976650 C3 C 0.150752270 0.211973980 0.676818000 C4 C 0.463208560 0.446487090 0.847281230 C5 C 0.549746210 0.443804650 0.803776650 C6 C 0.065264490 0.076882250 0.783114500 C7 C 0.235283210 0.354370190 0.674955940 C8 C 0.106881690 0.133337900 0.622097250 C9 C 0.552612540 0.438070800 0.700691760 C10 C 0.149447650 0.218583000 0.779995550 C11 C 0.718341500 0.444258070 0.821919350 C12 C 0.467777220 0.435030530 0.641413290 C13 C 0.233237430 0.525911750 0.767818980 C14 C 0.191255730 0.293463400 0.831125820 C15 C 0.285300880 0.434977330 0.630809360 C16 C 0.383251550 0.437637850 0.683745020 C17 C 0.148787720 0.667126780 0.750871400 C18 C 0.381358750 0.443404970 0.787362260 C19 C 0.190808700 0.598211360 0.811337970 C20 C 0.233476410 0.360181620 0.778578030 C21 C 0.106018250 0.734519710 0.583066730 C22 C 0.194438780 0.281238340 0.625175180 C23 C 0.194002680 0.587518820 0.605291220 C24 C 0.235046600 0.520192010 0.664190220 C25 C 0.150099060 0.662254810 0.647582320 C26 C 0.064171980 0.808625930 0.735603570 C27 C 0.064061130 0.066400810 0.684045780 C28 C 0.726011660 0.438763500 0.723378120 C29 C 0.062964720 0.808067520 0.635891800 N1 N 0.106406040 0.150312740 0.830617320 N2 N 0.633347100 0.446763890 0.861924990 N3 N 0.105521950 0.740751320 0.792280820 H1 H 0.280502980 0.450034370 0.901479000 H2 H 0.105553730 0.155181130 0.904441720 H3 H 0.461765570 0.450911200 0.926913880 H4 H 0.631130510 0.450860960 0.935668570 H5 H 0.472367590 0.430613810 0.562315070 H6 H 0.189861580 0.297919030 0.910761190 H7 H 0.286716220 0.430532140 0.550981360 H8 H 0.189404160 0.602614650 0.890975670 H9 H 0.194248660 0.274147840 0.545791910 H10 H 0.193810650 0.585763910 0.525562020 H11 H 0.104665700 0.744098110 0.866203450 H12 H 0.029669260 0.862777380 0.593092100 H13 H 0.794285430 0.436898540 0.693980860 H14 H 0.030946900 0.007523480 0.648623110 H15 H 0.778867910 0.446980300 0.874605900 H16 H 0.033824080 0.027884450 0.830335380 H17 H 0.032562420 0.862672540 0.776132300 O1 O 0.107306510 0.126326770 0.532156690 O2 O 0.106397310 0.731493430 0.492863810 O3 O 0.647420880 0.430178760 0.564247410 #END data_TH1_01560 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,+y,1/2-z 4 1/2-x,1/2-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,-y,1/2+z 8 1/2+x,1/2+y,1/2-z _cell_length_a 19.3581 _cell_length_b 9.8358 _cell_length_c 29.0817 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.804910310 0.193245950 0.406632950 C2 C 0.818145910 0.560870920 0.250969260 C3 C 0.857268060 0.471035340 0.516001570 C4 C 0.747627250 0.293630120 0.333664280 C5 C 0.752772180 0.384234230 0.296248320 C6 C 0.776237050 0.491886890 0.594921900 C7 C 0.878122670 0.367992500 0.441901450 C8 C 0.878418840 0.568946950 0.552329360 C9 C 0.812132590 0.464970650 0.290294830 C10 C 0.797731350 0.390279360 0.521078870 C11 C 0.702864640 0.482095780 0.228135600 C12 C 0.866441330 0.454111300 0.322249960 C13 C 0.870547770 0.108598990 0.401084500 C14 C 0.778167070 0.297751860 0.486412380 C15 C 0.915180300 0.341356580 0.396407270 C16 C 0.861508940 0.365741420 0.358789570 C17 C 0.939370900 -0.093888630 0.395644780 C18 C 0.801613250 0.285235310 0.364367680 C19 C 0.874399230 -0.031198570 0.401189830 C20 C 0.818216360 0.287489830 0.447432370 C21 C 1.068250330 -0.079971120 0.384202080 C22 C 0.897140060 0.458241780 0.475773210 C23 C 0.993851080 0.127643430 0.390116910 C24 C 0.930482890 0.189004830 0.395526870 C25 C 0.999453240 -0.015002390 0.390077980 C26 C 1.007307280 -0.297984770 0.390298320 C27 C 0.832829720 0.572456960 0.592195950 C28 C 0.758458930 0.562538020 0.220427360 C29 C 1.067030160 -0.228119690 0.384793100 N1 N 0.758594710 0.403097660 0.560705250 N2 N 0.699403420 0.395164810 0.264751810 N3 N 0.945044330 -0.234245440 0.395597010 H1 H 0.758684150 0.131163350 0.410920570 H2 H 0.716015430 0.345212640 0.564266280 H3 H 0.701590840 0.231775770 0.337948640 H4 H 0.656976220 0.337304450 0.269080150 H5 H 0.911428750 0.517656330 0.316706430 H6 H 0.732126400 0.235892360 0.490668190 H7 H 0.961334070 0.403353610 0.392128000 H8 H 0.828345120 -0.093007710 0.405464510 H9 H 0.942669440 0.521841840 0.472910220 H10 H 1.041063610 0.185487700 0.385759430 H11 H 0.901986350 -0.290491710 0.399586060 H12 H 1.115484690 -0.281499660 0.380686060 H13 H 0.759643540 0.630277910 0.191142680 H14 H 0.845411740 0.641693520 0.619847600 H15 H 0.658058350 0.481921530 0.205825690 H16 H 0.741767700 0.493076350 0.624259160 H17 H 1.005381870 -0.408034280 0.390826560 O1 O 0.930137220 0.640278030 0.548540760 O2 O 1.121238460 -0.012965100 0.379315260 O3 O 0.869463100 0.632158190 0.245191480 #END data_TH1_01561 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z _cell_length_a 10.8255 _cell_length_b 8.9641 _cell_length_c 10.706 _cell_angle_alpha 98.3209 _cell_angle_beta 95.4978 _cell_angle_gamma 63.6149 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.185003360 0.175318820 0.647019950 C2 C -0.382999270 0.461129760 0.796559100 C3 C 0.229224320 -0.307230580 0.465932470 C4 C -0.060204350 0.421579170 0.650781030 C5 C -0.197393640 0.486799440 0.688771980 C6 C 0.332777560 -0.428650300 0.224660770 C7 C 0.165284220 -0.087816570 0.641052860 C8 C 0.241675740 -0.474674650 0.409295020 C9 C -0.238617740 0.393646830 0.755991800 C10 C 0.268628890 -0.211357210 0.399835930 C11 C -0.427550480 0.710324860 0.695970040 C12 C -0.140913040 0.234123450 0.784882970 C13 C 0.266238250 0.133815770 0.772133430 C14 C 0.256394670 -0.052741550 0.454468690 C15 C 0.111428100 0.000611490 0.771156820 C16 C -0.006973100 0.170265090 0.747875650 C17 C 0.433750460 0.131358720 0.936993510 C18 C 0.033078970 0.265115030 0.680427860 C19 C 0.368578920 0.180106490 0.819422750 C20 C 0.205234530 0.007179800 0.573662650 C21 C 0.462959600 -0.015303740 1.129244880 C22 C 0.177303250 -0.242605100 0.587583510 C23 C 0.290034320 -0.008566900 0.954371990 C24 C 0.226317950 0.038891920 0.839634290 C25 C 0.394972740 0.036825060 1.005170470 C26 C 0.602175750 0.130430120 1.100963950 C27 C 0.296782220 -0.527127610 0.283077550 C28 C -0.473878350 0.627319370 0.760785000 C29 C 0.569818800 0.039548900 1.171264500 N1 N 0.319684710 -0.275282820 0.280132480 N2 N -0.293781690 0.643732660 0.660449610 N3 N 0.537063630 0.175831640 0.987214960 H1 H 0.215843840 0.248552520 0.594977210 H2 H 0.347819360 -0.206470000 0.233010010 H3 H -0.029442780 0.494481610 0.598937640 H4 H -0.264060150 0.710163180 0.612337960 H5 H -0.175905270 0.165567520 0.836719930 H6 H 0.287100890 0.020249240 0.402665320 H7 H 0.080630830 -0.072516480 0.823112000 H8 H 0.399280200 0.253043500 0.767556270 H9 H 0.147882230 -0.319486450 0.635988980 H10 H 0.262569320 -0.081363770 1.009167460 H11 H 0.564646610 0.243473790 0.938269990 H12 H 0.623232530 0.005568480 1.260898680 H13 H -0.580344750 0.683375350 0.787535860 H14 H 0.308362140 -0.647876950 0.236684760 H15 H -0.493517180 0.833864660 0.668584600 H16 H 0.373885930 -0.465491250 0.130922230 H17 H 0.681241810 0.172298830 1.130626160 O1 O 0.207840700 -0.560152430 0.465389660 O2 O 0.430646240 -0.097789040 1.190109530 O3 O -0.420965980 0.381829920 0.855202420 #END data_TH1_01562 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,1/2+y,1/2-z 4 1/2-x,-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,1/2-y,1/2+z 8 1/2+x,+y,1/2-z _cell_length_a 14.343 _cell_length_b 22.8406 _cell_length_c 16.6282 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.718306340 0.570918340 0.306194130 C2 C 0.759738210 0.326319810 0.219705520 C3 C 0.454960860 0.563303220 0.431070870 C4 C 0.819478960 0.477009150 0.304238220 C5 C 0.826904210 0.417569550 0.282259360 C6 C 0.432856440 0.612003120 0.583596210 C7 C 0.553765430 0.542762690 0.316877320 C8 C 0.362188390 0.559073180 0.470565650 C9 C 0.752709250 0.388986080 0.243177500 C10 C 0.530311360 0.591208560 0.469425140 C11 C 0.916715630 0.328704360 0.278293930 C12 C 0.670777660 0.420565810 0.226270160 C13 C 0.692862330 0.599542350 0.226115560 C14 C 0.617975860 0.594972780 0.431404720 C15 C 0.580159160 0.519100610 0.234018890 C16 C 0.663405210 0.478580480 0.247679990 C17 C 0.703530550 0.668712260 0.117746060 C18 C 0.738434930 0.506764060 0.286895090 C19 C 0.735664110 0.647629200 0.192467960 C20 C 0.628856930 0.570908140 0.356055170 C21 C 0.594366300 0.662940580 -0.000788230 C22 C 0.468252450 0.539132470 0.354075980 C23 C 0.586540950 0.592047240 0.113938190 C24 C 0.617806900 0.571411180 0.186865330 C25 C 0.628855980 0.641102220 0.078029760 C26 C 0.715435960 0.738450000 0.009877010 C27 C 0.357598280 0.585792530 0.550063240 C28 C 0.848029880 0.298643720 0.240616420 C29 C 0.644015660 0.713948420 -0.031436260 N1 N 0.517020450 0.614952100 0.545196400 N2 N 0.907438170 0.386375160 0.298836310 N3 N 0.745030410 0.716982530 0.082266670 H1 H 0.776215580 0.592639230 0.336453010 H2 H 0.571031740 0.634899900 0.572528150 H3 H 0.877143150 0.498660990 0.334381410 H4 H 0.960437170 0.406914080 0.326808850 H5 H 0.614928260 0.397303990 0.196135860 H6 H 0.675677850 0.616604160 0.461521940 H7 H 0.522334890 0.497411020 0.203811570 H8 H 0.793340380 0.669257070 0.222626450 H9 H 0.408867190 0.517947050 0.326164390 H10 H 0.529219260 0.571780580 0.081843070 H11 H 0.798450870 0.736670680 0.110791580 H12 H 0.622220160 0.731958190 -0.088578020 H13 H 0.857485800 0.253034480 0.225151660 H14 H 0.291945220 0.584168250 0.581978890 H15 H 0.982772070 0.308890590 0.294296820 H16 H 0.430780760 0.632086060 0.642580850 H17 H 0.753145100 0.776347330 -0.011929370 O1 O 0.295639440 0.534907670 0.438125580 O2 O 0.529335500 0.639484840 -0.036351460 O3 O 0.695813250 0.300614540 0.185614540 #END data_TH1_01563 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 -x,-y,-z 4 +x,-y,1/2+z _cell_length_a 18.8957 _cell_length_b 11.7604 _cell_length_c 15.0033 _cell_angle_alpha 90.0 _cell_angle_beta 122.3551 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.239658570 0.164265630 0.123121740 C2 C 0.403991120 0.002860030 0.554572620 C3 C 0.340285520 0.504343550 0.178744970 C4 C 0.328534020 0.010423850 0.262497320 C5 C 0.367674780 -0.025949310 0.368156790 C6 C 0.413111590 0.588893040 0.072512350 C7 C 0.272015940 0.350196360 0.210464210 C8 C 0.373682450 0.622379900 0.201825650 C9 C 0.362972820 0.040348280 0.442929910 C10 C 0.345078310 0.436245110 0.104999650 C11 C 0.450029430 -0.165126240 0.501862420 C12 C 0.318593920 0.143702330 0.410823810 C13 C 0.149592980 0.183276260 0.093460340 C14 C 0.313193100 0.324435440 0.083718480 C15 C 0.230040650 0.288380780 0.259795340 C16 C 0.280356550 0.179339420 0.307735220 C17 C -0.000351010 0.167143150 -0.010733790 C18 C 0.285554030 0.111949770 0.233432240 C19 C 0.078503410 0.141602450 0.005088760 C20 C 0.277221340 0.282710190 0.136219160 C21 C -0.089284800 0.261684670 0.046723710 C22 C 0.303166290 0.459306910 0.231131000 C23 C 0.067303040 0.275542380 0.152114970 C24 C 0.144318090 0.250705950 0.167684400 C25 C -0.006476930 0.234191670 0.062570550 C26 C -0.150421050 0.149897610 -0.116307260 C27 C 0.410486470 0.658791260 0.142435850 C28 C 0.447909570 -0.105470170 0.577620900 C29 C -0.160682760 0.213833640 -0.048935670 N1 N 0.381645000 0.480797730 0.053572560 N2 N 0.411408850 -0.127607700 0.399989920 N3 N -0.073066600 0.126577660 -0.098786610 H1 H 0.243693800 0.112239390 0.065830070 H2 H 0.385006710 0.431921740 0.000835510 H3 H 0.332540180 -0.041370570 0.205406040 H4 H 0.414696420 -0.174906200 0.346356980 H5 H 0.316145850 0.192776240 0.470277500 H6 H 0.317198920 0.272582160 0.026658230 H7 H 0.226017510 0.340332370 0.317002690 H8 H 0.082544400 0.089789150 -0.051966340 H9 H 0.300436130 0.513890930 0.287437900 H10 H 0.060466790 0.326920520 0.207049990 H11 H -0.068536090 0.078619570 -0.151136010 H12 H -0.222724850 0.230791680 -0.065002680 H13 H 0.479097230 -0.137423610 0.657533590 H14 H 0.435926280 0.743883660 0.155687660 H15 H 0.482323680 -0.245752150 0.517487780 H16 H 0.440196150 0.614440380 0.027672800 H17 H -0.202700880 0.113638040 -0.187748620 O1 O 0.370116390 0.683082820 0.265868380 O2 O -0.095939130 0.320029330 0.109706140 O3 O 0.400632230 0.059473880 0.620948890 #END data_TH1_01564 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,+y,1/2-z 4 1/2-x,1/2-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,-y,1/2+z 8 1/2+x,1/2+y,1/2-z _cell_length_a 15.9607 _cell_length_b 10.8269 _cell_length_c 34.0487 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.853689730 0.679801930 0.613247660 C2 C 0.838688570 0.497511980 0.773255430 C3 C 0.886927610 0.335661130 0.551328750 C4 C 0.777461810 0.672680160 0.680358970 C5 C 0.775994740 0.626428740 0.719064620 C6 C 0.785708500 0.272122130 0.487744270 C7 C 0.923764700 0.481200260 0.602244370 C8 C 0.901933790 0.215539720 0.531356160 C9 C 0.839568850 0.546859030 0.732500350 C10 C 0.823167970 0.416047610 0.538596670 C11 C 0.708712090 0.615282710 0.782163850 C12 C 0.904803010 0.513935070 0.706742530 C13 C 0.940560190 0.738712710 0.611287040 C14 C 0.809503430 0.529737750 0.557751730 C15 C 0.971942880 0.532861950 0.637360030 C16 C 0.906335270 0.558983010 0.668955600 C17 C 1.042493070 0.896798050 0.598475580 C18 C 0.842108080 0.638824360 0.655833970 C19 C 0.958516310 0.856366930 0.598435010 C20 C 0.859525720 0.561082090 0.589161040 C21 C 1.195884640 0.859888110 0.611619260 C22 C 0.937013100 0.370276550 0.583512040 C23 C 1.086768790 0.698548790 0.624404590 C24 C 1.004843630 0.658928310 0.624383680 C25 C 1.107098190 0.818272870 0.611442990 C26 C 1.143514530 1.056410320 0.585422960 C27 C 0.845894700 0.190671930 0.498497050 C28 C 0.767849850 0.538489980 0.796916340 C29 C 1.208548440 0.985595020 0.597504400 N1 N 0.773977530 0.381728910 0.506917650 N2 N 0.711867510 0.658643720 0.744476880 N3 N 1.062689600 1.014565450 0.585732890 H1 H 0.804116300 0.741393990 0.603139400 H2 H 0.728392460 0.439390320 0.497856750 H3 H 0.728094010 0.734029670 0.670278160 H4 H 0.666441410 0.715584090 0.734800420 H5 H 0.952786880 0.452514380 0.717976380 H6 H 0.760131810 0.591117320 0.547693460 H7 H 1.021437520 0.471355040 0.647452200 H8 H 0.909123260 0.917691170 0.588365840 H9 H 0.985568110 0.306360480 0.592592830 H10 H 1.137930450 0.640350890 0.634199890 H11 H 1.016362930 1.070596510 0.576466540 H12 H 1.271808390 1.021354460 0.596902830 H13 H 0.763599360 0.505756870 0.826861350 H14 H 0.853607950 0.104687530 0.482737250 H15 H 0.655653620 0.646725590 0.799295120 H16 H 0.743499760 0.255255810 0.463417080 H17 H 1.151698280 1.149988860 0.574845180 O1 O 0.957190970 0.144172880 0.542021390 O2 O 1.253105840 0.792795460 0.622801450 O3 O 0.893523390 0.427999170 0.785518150 #END data_TH1_01565 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 9.0762 _cell_length_b 10.923 _cell_length_c 29.6909 _cell_angle_alpha 90.0 _cell_angle_beta 87.9108 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.067687570 0.199984990 0.128633420 C2 C 0.189825200 0.027703880 0.308224640 C3 C 0.066371510 -0.144553010 0.057633870 C4 C -0.000212680 0.197047880 0.214110240 C5 C 0.033014410 0.153218120 0.257239390 C6 C -0.165221020 -0.209919960 0.003375420 C7 C 0.176608380 0.001986220 0.107174430 C8 C 0.073236120 -0.264758120 0.034141360 C9 C 0.153706890 0.074501030 0.262908370 C10 C -0.053984520 -0.064988600 0.052762410 C11 C -0.023352080 0.146008330 0.336969860 C12 C 0.241050670 0.039977700 0.224879290 C13 C 0.214138780 0.257512120 0.112936950 C14 C -0.059330700 0.048789070 0.075192780 C15 C 0.291374140 0.054576090 0.138203420 C16 C 0.208782630 0.082661560 0.182759370 C17 C 0.376434440 0.412635430 0.082378200 C18 C 0.087267640 0.161669700 0.177533400 C19 C 0.233103180 0.373294150 0.095314890 C20 C 0.055108800 0.081036560 0.101992130 C21 C 0.650115470 0.375400420 0.073845190 C22 C 0.181641700 -0.109024400 0.085254760 C23 C 0.475539360 0.217113340 0.105484210 C24 C 0.335726710 0.178558620 0.118126530 C25 C 0.498453910 0.334920420 0.087368720 C26 C 0.536955630 0.569267490 0.051682260 C27 C -0.052793070 -0.290609500 0.006616050 C28 C 0.090999030 0.070149760 0.344742800 C29 C 0.658901910 0.499143910 0.055583120 N1 N -0.167261020 -0.100204930 0.025559150 N2 N -0.052762900 0.187011400 0.294724870 N3 N 0.399321010 0.528515790 0.064536360 H1 H -0.026085090 0.260935250 0.124621560 H2 H -0.253270600 -0.043130790 0.022121240 H3 H -0.093609740 0.257757410 0.210098990 H4 H -0.139072530 0.243337860 0.290589830 H5 H 0.333154640 -0.020730910 0.230370040 H6 H -0.152713370 0.109529570 0.071206750 H7 H 0.384997710 -0.006289930 0.142208960 H8 H 0.139673770 0.433979440 0.091320460 H9 H 0.272721990 -0.172321960 0.088304640 H10 H 0.571737750 0.159496910 0.108889190 H11 H 0.311853290 0.583970040 0.060995070 H12 H 0.766299430 0.534002290 0.045108030 H13 H 0.111398590 0.039289930 0.378562570 H14 H -0.054397960 -0.376702910 -0.011352160 H15 H -0.097918550 0.178513480 0.363666840 H16 H -0.259751800 -0.227522030 -0.016903670 H17 H 0.541310790 0.661391600 0.038198520 O1 O 0.177197540 -0.335416320 0.037967840 O2 O 0.757913320 0.308987700 0.077915880 O3 O 0.294548540 -0.041030890 0.313861920 #END data_TH1_01566 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,+z 3 1/4-x,1/4+y,1/4+z 4 1/4+x,1/4-y,1/4+z 5 +x,1/2+y,1/2+z 6 -x,1/2-y,1/2+z 7 1/4-x,3/4+y,3/4+z 8 1/4+x,3/4-y,3/4+z 9 1/2+x,+y,1/2+z 10 1/2-x,-y,1/2+z 11 3/4-x,1/4+y,3/4+z 12 3/4+x,1/4-y,3/4+z 13 1/2+x,1/2+y,+z 14 1/2-x,1/2-y,+z 15 3/4-x,3/4+y,1/4+z 16 3/4+x,3/4-y,1/4+z _cell_length_a 19.2045 _cell_length_b 68.8117 _cell_length_c 9.0064 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.494743060 0.423677430 0.533593100 C2 C 0.368474830 0.498417650 0.660340800 C3 C 0.475728180 0.396641300 0.963826860 C4 C 0.405002180 0.450294350 0.464893610 C5 C 0.375592260 0.468520140 0.499334430 C6 C 0.418083630 0.359709420 0.996444060 C7 C 0.509429640 0.423219660 0.804070310 C8 C 0.470814470 0.388210760 1.115489300 C9 C 0.399089930 0.479181870 0.622932070 C10 C 0.451930950 0.386300040 0.838908090 C11 C 0.293503000 0.493842690 0.442499000 C12 C 0.452456650 0.471399880 0.711976290 C13 C 0.572173950 0.428614480 0.524275500 C14 C 0.456857600 0.394434760 0.695604370 C15 C 0.539097540 0.443092880 0.762673960 C16 C 0.481219720 0.453613470 0.678534490 C17 C 0.686951640 0.429425230 0.418660500 C18 C 0.457148590 0.443056270 0.554086530 C19 C 0.616533980 0.423734980 0.410081510 C20 C 0.485340120 0.412679790 0.679553780 C21 C 0.785801090 0.446014260 0.552223180 C22 C 0.504582020 0.415256700 0.943851700 C23 C 0.665054420 0.444706040 0.656886320 C24 C 0.596310570 0.439163660 0.648706390 C25 C 0.711654410 0.439934880 0.541948410 C26 C 0.801497690 0.430060120 0.310863750 C27 C 0.439969380 0.368872410 1.121090340 C28 C 0.313693580 0.504827740 0.559623240 C29 C 0.828577500 0.440178750 0.426209260 N1 N 0.423558240 0.367983760 0.858914230 N2 N 0.323055410 0.476213410 0.411930380 N3 N 0.732933480 0.424748850 0.305725410 H1 H 0.476147500 0.415538190 0.437567240 H2 H 0.406564460 0.360610100 0.769375470 H3 H 0.386493410 0.442182020 0.369257690 H4 H 0.306319850 0.468559160 0.323552460 H5 H 0.469379780 0.479964490 0.806327490 H6 H 0.438341600 0.386332830 0.599923150 H7 H 0.557660860 0.451219180 0.858561400 H8 H 0.597995660 0.415626440 0.314452760 H9 H 0.522425130 0.422840970 1.042243270 H10 H 0.685690310 0.452804200 0.750277080 H11 H 0.715145430 0.417227950 0.217614180 H12 H 0.883051870 0.444165590 0.427030590 H13 H 0.289293540 0.518717540 0.580883530 H14 H 0.434921230 0.361940520 1.228328230 H15 H 0.252913480 0.498364130 0.366471950 H16 H 0.395045080 0.345343490 0.998411000 H17 H 0.832459130 0.425598710 0.216292120 O1 O 0.491253630 0.396998470 1.225796730 O2 O 0.808347440 0.455179040 0.658809750 O3 O 0.388232930 0.507932830 0.767648490 #END data_TH1_01567 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 +x,-y,1/2+z _cell_length_a 14.5565 _cell_length_b 15.0072 _cell_length_c 13.1362 _cell_angle_alpha 90.0 _cell_angle_beta 108.7341 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.010408250 0.831086450 0.623930220 C2 C 0.013081540 0.534008800 0.342539980 C3 C -0.229087940 0.981982190 0.416393650 C4 C 0.010938380 0.660582690 0.593651720 C5 C 0.011595520 0.590139410 0.522862520 C6 C -0.380276220 1.040897610 0.486385810 C7 C -0.077088180 0.903433760 0.452810170 C8 C -0.309301860 1.033692790 0.340532320 C9 C 0.012376500 0.607746410 0.417902250 C10 C -0.228934230 0.962920910 0.521358080 C11 C 0.012069720 0.432713550 0.488816200 C12 C 0.012483820 0.696799890 0.384393170 C13 C 0.098962510 0.885023570 0.622416030 C14 C -0.152486180 0.913841110 0.592624290 C15 C 0.011835030 0.865415990 0.430332540 C16 C 0.011839110 0.765637050 0.453371900 C17 C 0.249509010 0.963664060 0.695678650 C18 C 0.011065030 0.747037060 0.558570370 C19 C 0.172575980 0.914344880 0.711059680 C20 C -0.077814890 0.884753790 0.558006880 C21 C 0.331953940 1.034668740 0.574171530 C22 C -0.151761500 0.951348600 0.383365170 C23 C 0.174935220 0.951842220 0.502395420 C24 C 0.099787130 0.903701550 0.517253480 C25 C 0.251208120 0.982719510 0.591387650 C26 C 0.400244470 1.042124210 0.770774630 C27 C -0.384834770 1.061492580 0.384490780 C28 C 0.012837020 0.445044990 0.386952270 C29 C 0.406270430 1.062725600 0.672734010 N1 N -0.305132120 0.993153210 0.553631500 N2 N 0.011468470 0.502434530 0.555604000 N3 N 0.324664280 0.994145340 0.783103250 H1 H 0.009805610 0.816695360 0.705083850 H2 H -0.304873280 0.979438910 0.628772450 H3 H 0.010334960 0.646277530 0.674492330 H4 H 0.010903580 0.489990730 0.630738350 H5 H 0.013081920 0.708127930 0.303109170 H6 H -0.153055930 0.899490450 0.673466720 H7 H 0.012428840 0.879784830 0.349298630 H8 H 0.171950400 0.900003900 0.791883960 H9 H -0.154018920 0.967128520 0.302069360 H10 H 0.178369040 0.967625450 0.423171880 H11 H 0.323300100 0.980434250 0.857654220 H12 H 0.466999830 1.100803340 0.665625730 H13 H 0.013295120 0.388502850 0.336065910 H14 H -0.445264170 1.099368910 0.333235740 H15 H 0.011889900 0.367138920 0.523205850 H16 H -0.435691440 1.060967990 0.520438480 H17 H 0.454742490 1.062381610 0.844878160 O1 O -0.310768850 1.050974340 0.248689190 O2 O 0.334737380 1.051994000 0.483885820 O3 O 0.013735640 0.547987940 0.250706730 #END data_TH1_01568 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 11.04 _cell_length_b 10.0794 _cell_length_c 34.1686 _cell_angle_alpha 90.0 _cell_angle_beta 46.4972 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.592888620 0.644972070 0.225988570 C2 C 0.755702200 0.277223590 0.314611920 C3 C 0.586223040 0.375001170 0.129519310 C4 C 0.526682340 0.548846090 0.309274550 C5 C 0.570223980 0.458079200 0.329285580 C6 C 0.317644340 0.366718770 0.137415290 C7 C 0.715789460 0.469463050 0.158133770 C8 C 0.592358400 0.279466290 0.095022930 C9 C 0.708577310 0.373336500 0.293978090 C10 C 0.448341870 0.459733630 0.165466000 C11 C 0.516415480 0.363953260 0.404687670 C12 C 0.803175860 0.380344070 0.238290480 C13 C 0.756282480 0.720795880 0.183968590 C14 C 0.443863850 0.549956250 0.197980450 C15 C 0.849184410 0.489415640 0.159879130 C16 C 0.760860130 0.468866870 0.218687750 C17 C 0.934714020 0.911143440 0.138138640 C18 C 0.621626990 0.553417160 0.254581690 C19 C 0.774313350 0.856650230 0.179414190 C20 C 0.576578820 0.554008530 0.194062970 C21 C 1.244231560 0.884479220 0.058406370 C22 C 0.719946990 0.381471350 0.126428780 C23 C 1.052051300 0.689701720 0.107775750 C24 C 0.895593130 0.636340560 0.148034560 C25 C 1.074475390 0.828154100 0.102090350 C26 C 1.111100900 1.103149290 0.092828110 C27 C 0.446347660 0.282577430 0.102049380 C28 C 0.647814520 0.279769520 0.372953530 C29 C 1.250560510 1.028988510 0.056862470 N1 N 0.316926510 0.453136170 0.168419870 N2 N 0.477340590 0.450935350 0.384069000 N3 N 0.957161580 1.047357980 0.132441640 H1 H 0.485445800 0.710176230 0.253701760 H2 H 0.218396130 0.513858020 0.194168020 H3 H 0.419667890 0.613809280 0.336865110 H4 H 0.378390790 0.511659070 0.409259060 H5 H 0.908910260 0.313768490 0.212177280 H6 H 0.336868520 0.614923340 0.225590770 H7 H 0.956456570 0.424302320 0.132208520 H8 H 0.667264600 0.921570580 0.207023030 H9 H 0.824243130 0.314931520 0.098358230 H10 H 1.162131240 0.628528140 0.079382740 H11 H 0.856983140 1.106552050 0.158279790 H12 H 1.370591810 1.076087450 0.025973110 H13 H 0.675509930 0.212096610 0.390485130 H14 H 0.443207380 0.215355710 0.078086670 H15 H 0.434899290 0.367286410 0.448097550 H16 H 0.208152620 0.370455400 0.143186740 H17 H 1.113348950 1.210598950 0.092313930 O1 O 0.711430800 0.204744040 0.063443070 O2 O 1.367636750 0.813790170 0.026566110 O3 O 0.875844400 0.202477590 0.284483850 #END data_TH1_01569 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 9.6661 _cell_length_b 14.8288 _cell_length_c 20.9003 _cell_angle_alpha 90.0 _cell_angle_beta 66.9148 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.403190600 0.837349690 0.370481690 C2 C 0.247725430 0.503462490 0.527135160 C3 C -0.035943350 0.918120950 0.383697650 C4 C 0.416295050 0.736927760 0.469337080 C5 C 0.376252440 0.654935250 0.506209480 C6 C -0.147082090 1.090956310 0.426540160 C7 C 0.164022370 0.809084290 0.358959270 C8 C -0.188274280 0.941333980 0.387020210 C9 C 0.290617640 0.590171830 0.488628090 C10 C 0.050955400 0.981611140 0.401688480 C11 C 0.383539480 0.558022460 0.597097300 C12 C 0.245315840 0.608334270 0.433630310 C13 C 0.480494770 0.804439900 0.295508310 C14 C 0.195277280 0.958868900 0.398334880 C15 C 0.244828650 0.718764210 0.336960920 C16 C 0.284288160 0.688323390 0.397587150 C17 C 0.674434000 0.794767520 0.180677430 C18 C 0.370329620 0.752785620 0.415769170 C19 C 0.618878410 0.831923170 0.248176980 C20 C 0.250127690 0.873477720 0.377165630 C21 C 0.647374570 0.690897360 0.090811670 C22 C 0.023187730 0.831401770 0.362260930 C23 C 0.448921080 0.703811330 0.211355440 C24 C 0.394516290 0.740006210 0.277257920 C25 C 0.589950280 0.730548570 0.161835770 C26 C 0.870047830 0.786155210 0.065980080 C27 C -0.236368410 1.033127720 0.409972300 C28 C 0.301456180 0.492954700 0.582849170 C29 C 0.794555110 0.724187060 0.044528660 N1 N -0.007537530 1.066897520 0.422767590 N2 N 0.420641600 0.636882010 0.560367980 N3 N 0.813177010 0.820957230 0.131832930 H1 H 0.469569370 0.887061850 0.384535700 H2 H 0.054836740 1.112220660 0.435615430 H3 H 0.482408150 0.786464270 0.483320370 H4 H 0.481901990 0.683320040 0.572861420 H5 H 0.179483930 0.557112560 0.421385690 H6 H 0.261435730 1.008363920 0.412328930 H7 H 0.178539960 0.669130030 0.322932090 H8 H 0.684963750 0.881446020 0.262191180 H9 H -0.046506880 0.784074670 0.348760250 H10 H 0.386643090 0.654258170 0.195228950 H11 H 0.873436070 0.866917790 0.145427190 H12 H 0.842556160 0.697934260 -0.007923550 H13 H 0.273918230 0.431282000 0.612861390 H14 H -0.346253470 1.054182420 0.413495610 H15 H 0.424446900 0.551418240 0.638270130 H16 H -0.180877760 1.159394230 0.443688020 H17 H 0.979484200 0.811679710 0.032345460 O1 O -0.265793360 0.886916990 0.371566530 O2 O 0.575393390 0.634843780 0.073373110 O3 O 0.173075510 0.446155380 0.512611880 #END data_TH1_01570 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 +z,+x,+y 3 +y,+z,+x 4 -x,-y,-z 5 -z,-x,-y 6 -y,-z,-x _cell_length_a 17.7444 _cell_length_b 17.7444 _cell_length_c 17.7444 _cell_angle_alpha 100.4313 _cell_angle_beta 100.4313 _cell_angle_gamma 100.4313 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.536255930 0.073691540 0.762782280 C2 C 0.227961470 0.145912770 0.738021610 C3 C 0.492679450 -0.103587200 0.549094890 C4 C 0.450600720 0.177421350 0.765945750 C5 C 0.374670730 0.192617680 0.759530290 C6 C 0.590968410 -0.095085110 0.443443420 C7 C 0.460689360 -0.048157630 0.670849930 C8 C 0.474118110 -0.166783720 0.476600020 C9 C 0.308322070 0.130605790 0.744898660 C10 C 0.558311180 -0.040665630 0.564484430 C11 C 0.291359860 0.285507390 0.761598520 C12 C 0.318745660 0.053017870 0.736720740 C13 C 0.539574680 0.026139330 0.826512930 C14 C 0.575360380 0.018933530 0.633424810 C15 C 0.414580900 -0.041971380 0.735708680 C16 C 0.392808500 0.038075180 0.742960900 C17 C 0.592927000 -0.009725470 0.945864890 C18 C 0.458945440 0.100887210 0.757671030 C19 C 0.598877910 0.039955160 0.892540850 C20 C 0.526786220 0.014703910 0.685598470 C21 C 0.520504550 -0.125301780 0.987763430 C22 C 0.444142050 -0.106276460 0.603534100 C23 C 0.467772560 -0.085140650 0.863953520 C24 C 0.473483040 -0.036715100 0.811842310 C25 C 0.527424870 -0.072521960 0.931952400 C26 C 0.647449700 -0.044616860 1.065618560 C27 C 0.528846340 -0.157144210 0.425125490 C28 C 0.225166510 0.228619090 0.747599390 C29 C 0.586088210 -0.105985540 1.055737950 N1 N 0.605967970 -0.038176710 0.510800170 N2 N 0.364228220 0.268909660 0.767532510 N3 N 0.651543570 0.002544320 1.012828660 H1 H 0.587261120 0.122176810 0.774127810 H2 H 0.652898770 0.006898820 0.521931040 H3 H 0.501421250 0.225698880 0.777243960 H4 H 0.411784600 0.313189860 0.777995460 H5 H 0.266491390 0.006593530 0.725478660 H6 H 0.626158870 0.067239840 0.644750250 H7 H 0.363652000 -0.090383580 0.724373990 H8 H 0.649677570 0.088252140 0.903821700 H9 H 0.394082070 -0.155485660 0.589976240 H10 H 0.418121320 -0.133978600 0.854932350 H11 H 0.698360060 0.047511550 1.022665740 H12 H 0.584561940 -0.142226160 1.098560880 H13 H 0.168352430 0.243635270 0.743217650 H14 H 0.518547300 -0.201212060 0.371369550 H15 H 0.290447720 0.347253100 0.768886940 H16 H 0.632248340 -0.086933870 0.405940980 H17 H 0.696690920 -0.029367100 1.115730910 O1 O 0.417160510 -0.222115030 0.462114480 O2 O 0.463874610 -0.180379790 0.976665740 O3 O 0.169376390 0.092647460 0.725256240 #END data_TH1_01571 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,1/2+y,1/2-z 4 1/2-x,-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,1/2-y,1/2+z 8 1/2+x,+y,1/2-z _cell_length_a 20.7503 _cell_length_b 13.4238 _cell_length_c 19.5555 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.206675960 0.470231110 0.627674140 C2 C 0.259381910 0.553762110 0.913218010 C3 C 0.061643390 0.693127610 0.588085700 C4 C 0.289564050 0.506375610 0.723532940 C5 C 0.300431530 0.526555670 0.793346510 C6 C 0.070837880 0.821458300 0.476446160 C7 C 0.105928990 0.557534020 0.654297180 C8 C 0.009871480 0.768168420 0.577553590 C9 C 0.248513360 0.532532070 0.839482670 C10 C 0.114287390 0.686530870 0.542926180 C11 C 0.374524670 0.560535420 0.884990380 C12 C 0.185435020 0.518081590 0.814987390 C13 C 0.167789040 0.373734770 0.631158620 C14 C 0.163101600 0.615073490 0.553401760 C15 C 0.109881460 0.480901260 0.711896800 C16 C 0.174736890 0.498383220 0.746866150 C17 C 0.139325470 0.204886360 0.604082960 C18 C 0.227303420 0.492573300 0.701075560 C19 C 0.180113180 0.287836650 0.594953640 C20 C 0.158535030 0.551694090 0.608560060 C21 C 0.043440320 0.122626160 0.659532310 C22 C 0.058329030 0.627321340 0.643990770 C23 C 0.075432960 0.298441570 0.685757920 C24 C 0.115188730 0.379476720 0.676910040 C25 C 0.086782630 0.209619780 0.649484250 C26 C 0.111679070 0.035711680 0.576205830 C27 C 0.018976210 0.831729800 0.517907380 C28 C 0.326788950 0.567266800 0.932001970 C29 C 0.060376070 0.035330050 0.619025770 N1 N 0.117418510 0.751394250 0.487956380 N2 N 0.362452440 0.540833360 0.817598330 N3 N 0.150371820 0.117380570 0.568450340 H1 H 0.247251710 0.465762860 0.592367930 H2 H 0.155129410 0.746540970 0.455707460 H3 H 0.329966630 0.501921580 0.688347650 H4 H 0.399528730 0.536529290 0.784495440 H5 H 0.146515240 0.523172580 0.851797830 H6 H 0.203527150 0.610595610 0.518247540 H7 H 0.069366870 0.485370830 0.747148900 H8 H 0.220531230 0.283412820 0.559786580 H9 H 0.017187170 0.634305720 0.677812790 H10 H 0.034591460 0.299697860 0.720310700 H11 H 0.187995130 0.114159910 0.535990570 H12 H 0.030670550 -0.030470330 0.624036220 H13 H 0.337894210 0.582954430 0.984955180 H14 H -0.017063500 0.887901760 0.507438290 H15 H 0.424872090 0.570328300 0.897982790 H16 H 0.078420580 0.867979390 0.431909070 H17 H 0.125006300 -0.028419500 0.545708630 O1 O -0.036404330 0.775115050 0.616362850 O2 O -0.002630240 0.125285720 0.698862920 O3 O 0.214754620 0.559301280 0.954244430 #END data_TH1_01572 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,1/2+z 3 1/2-x,1/2+y,1/2+z 4 1/2+x,1/2-y,+z _cell_length_a 27.0439 _cell_length_b 11.3946 _cell_length_c 11.2529 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.367009500 0.354750720 0.963714500 C2 C 0.287724380 0.226333060 1.424577030 C3 C 0.405846400 0.011638710 0.831289930 C4 C 0.296114340 0.367693370 1.117889230 C5 C 0.278098630 0.334552500 1.230581470 C6 C 0.375534620 -0.064131920 0.607305060 C7 C 0.407188430 0.162633080 0.981903140 C8 C 0.420596880 -0.107733470 0.791356020 C9 C 0.306336170 0.261851980 1.305547070 C10 C 0.377221430 0.085307740 0.758165790 C11 C 0.213801870 0.342435580 1.378001840 C12 C 0.352910140 0.222528560 1.266498760 C13 C 0.417070110 0.408452200 0.995308320 C14 C 0.363452710 0.198348390 0.796934560 C15 C 0.419924670 0.220289920 1.100579680 C16 C 0.370551950 0.254781130 1.156537850 C17 C 0.481785020 0.552754100 0.995558140 C18 C 0.341823320 0.327835860 1.082127180 C19 C 0.434494570 0.515938750 0.958224370 C20 C 0.378437720 0.235736800 0.907592190 C21 C 0.560734410 0.518785740 1.109549030 C22 C 0.420594090 0.052332610 0.943914480 C23 C 0.491987590 0.371521910 1.106025470 C24 C 0.445841540 0.335443550 1.069670720 C25 C 0.510811290 0.480895880 1.069609560 C26 C 0.546122290 0.698450330 0.994565070 C27 C 0.402997000 -0.139287370 0.673181340 C28 C 0.239065670 0.272799220 1.454347300 C29 C 0.575893780 0.633636610 1.065702390 N1 N 0.362761860 0.045017150 0.647378340 N2 N 0.232273590 0.373091480 1.269238500 N3 N 0.500408760 0.660339010 0.959853350 H1 H 0.344826580 0.411111700 0.906339190 H2 H 0.342281840 0.097877190 0.595202070 H3 H 0.274029790 0.423828850 1.060709830 H4 H 0.212130530 0.425098160 1.215450220 H5 H 0.373736290 0.166665160 1.326287290 H6 H 0.341356990 0.254518560 0.739814880 H7 H 0.442072110 0.164006440 1.157864750 H8 H 0.412390630 0.572053940 0.901067830 H9 H 0.442607700 -0.006490770 0.998069740 H10 H 0.515242780 0.318259140 1.163009860 H11 H 0.479576360 0.711613130 0.906866330 H12 H 0.611876300 0.666213500 1.091615270 H13 H 0.223450170 0.250098560 1.539793030 H14 H 0.412494860 -0.225083690 0.638990170 H15 H 0.177619650 0.377786960 1.398565390 H16 H 0.362131060 -0.086019090 0.519346130 H17 H 0.556746790 0.783949610 0.961126870 O1 O 0.445532130 -0.173288030 0.853816770 O2 O 0.586613640 0.457382640 1.174083420 O3 O 0.311779390 0.162977090 1.491217930 #END data_TH1_01573 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 21.3707 _cell_length_b 17.8639 _cell_length_c 16.3763 _cell_angle_alpha 90.0 _cell_angle_beta 102.4826 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.267355230 0.637952980 0.304348730 C2 C 0.301201600 0.341681400 0.175677480 C3 C 0.095170230 0.601203820 0.395968790 C4 C 0.340684180 0.523647780 0.297925400 C5 C 0.347039370 0.451667480 0.265332390 C6 C 0.087390860 0.641994040 0.557772610 C7 C 0.156608860 0.594182870 0.288529370 C8 C 0.034300210 0.586887240 0.423368390 C9 C 0.295067490 0.417562980 0.210449890 C10 C 0.147918040 0.634593380 0.450132650 C11 C 0.412239310 0.343533010 0.256325400 C12 C 0.236507270 0.456315290 0.188455030 C13 C 0.243661350 0.683525960 0.224733730 C14 C 0.205403270 0.647918450 0.423483900 C15 C 0.170560930 0.576148940 0.203028390 C16 C 0.230216090 0.526570330 0.220207420 C17 C 0.241125430 0.785535030 0.128573510 C18 C 0.282785620 0.560186320 0.275259570 C19 C 0.268730120 0.750469630 0.205011000 C20 C 0.209220080 0.627758040 0.343544440 C21 C 0.159235020 0.789180980 -0.007616130 C22 C 0.100539590 0.581222950 0.314645470 C23 C 0.164190970 0.684281970 0.095074330 C24 C 0.191069660 0.649979750 0.169652240 C25 C 0.188742280 0.752724120 0.073164040 C26 C 0.239442640 0.888247830 0.033191320 C27 C 0.034931890 0.610122900 0.508855510 C28 C 0.364193090 0.307605000 0.203315830 C29 C 0.189049850 0.859709100 -0.022840040 N1 N 0.142491770 0.654193590 0.530128060 N2 N 0.404604860 0.413387800 0.286880460 N3 N 0.265180240 0.852895590 0.106847420 H1 H 0.307930210 0.663859350 0.346824830 H2 H 0.180293850 0.678078900 0.568778670 H3 H 0.381087240 0.549471840 0.340238640 H4 H 0.441727510 0.437895300 0.326163560 H5 H 0.197418990 0.428529390 0.146085400 H6 H 0.245831480 0.673721560 0.465771750 H7 H 0.130045940 0.550278930 0.160621800 H8 H 0.309143450 0.776261870 0.247336920 H9 H 0.059076640 0.555626940 0.274471360 H10 H 0.123838990 0.660477600 0.051074780 H11 H 0.302663800 0.876272870 0.146589230 H12 H 0.169758010 0.889024760 -0.080578030 H13 H 0.371730400 0.252345530 0.180223990 H14 H -0.007957800 0.601205810 0.532547120 H15 H 0.459349790 0.319119990 0.277535940 H16 H 0.088758770 0.659615200 0.621422950 H17 H 0.262216630 0.940556370 0.022970720 O1 O -0.012218080 0.557818230 0.377083920 O2 O 0.113529720 0.761478750 -0.056754880 O3 O 0.256445430 0.310988860 0.127762460 #END data_TH1_01574 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,1/2+z 3 1/2-x,1/2+y,1/2+z 4 1/2+x,1/2-y,+z _cell_length_a 10.0918 _cell_length_b 19.1609 _cell_length_c 14.0102 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.213004690 0.689621180 0.973089720 C2 C 0.602207520 0.682174730 0.668704070 C3 C 0.460888100 0.632463490 1.211444540 C4 C 0.325337110 0.750266880 0.829054520 C5 C 0.421070630 0.746493390 0.755933720 C6 C 0.464841080 0.711255150 1.378675550 C7 C 0.375887300 0.614280530 1.052213220 C8 C 0.548719160 0.609679640 1.290765010 C9 C 0.500933140 0.686752820 0.745544610 C10 C 0.381184910 0.692415900 1.220025300 C11 C 0.529979060 0.799503340 0.621565680 C12 C 0.483997730 0.630672790 0.809243460 C13 C 0.132016830 0.623561630 0.955095410 C14 C 0.298253360 0.713532190 1.144355590 C15 C 0.359373710 0.578613270 0.955423350 C16 C 0.390615710 0.634264930 0.880653980 C17 C -0.063548460 0.554306290 0.931354990 C18 C 0.311052290 0.694560520 0.890296330 C19 C -0.003904450 0.619698350 0.948227140 C20 C 0.296336840 0.674588690 1.061758430 C21 C -0.047343410 0.424579730 0.903844610 C22 C 0.456764720 0.593747720 1.126143840 C23 C 0.153094570 0.499447330 0.929018840 C24 C 0.211478670 0.563225440 0.945489080 C25 C 0.014438300 0.493822110 0.921648970 C26 C -0.260698900 0.485943340 0.907758690 C27 C 0.543875930 0.654185520 1.375055710 C28 C 0.609903720 0.743634170 0.607661860 C29 C -0.191495950 0.425821800 0.897744170 N1 N 0.385457110 0.730412180 1.304055460 N2 N 0.437984170 0.801606350 0.693154760 N3 N -0.199977400 0.548608940 0.924078160 H1 H 0.151651820 0.736156640 0.980497900 H2 H 0.328342980 0.773291490 1.310040560 H3 H 0.264207310 0.796610780 0.836460640 H4 H 0.380737810 0.844302500 0.700723940 H5 H 0.547025380 0.585436510 0.799351880 H6 H 0.237124370 0.759881500 1.151702480 H7 H 0.420641490 0.532150610 0.948030760 H8 H -0.064988390 0.666060510 0.955616050 H9 H 0.519300300 0.547860720 1.121784340 H10 H 0.210343840 0.451919290 0.921220770 H11 H -0.255586960 0.591954850 0.931047420 H12 H -0.242425720 0.377054110 0.884890420 H13 H 0.681739090 0.743551990 0.550373560 H14 H 0.605577350 0.640396680 1.435292330 H15 H 0.534244430 0.845616680 0.576949330 H16 H 0.459919830 0.744936840 1.440666870 H17 H -0.367800910 0.487891730 0.903447490 O1 O 0.618975970 0.557575920 1.284657120 O2 O 0.018936040 0.371236880 0.895203990 O3 O 0.672826610 0.630552920 0.658490750 #END data_TH1_01575 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 +z,+x,+y 3 +y,+z,+x 4 -x,-y,-z 5 -z,-x,-y 6 -y,-z,-x _cell_length_a 22.6514 _cell_length_b 22.6514 _cell_length_c 22.6514 _cell_angle_alpha 116.4844 _cell_angle_beta 116.4844 _cell_angle_gamma 116.4844 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.455578130 0.698684450 0.936922810 C2 C 0.877709150 1.086734920 1.182398880 C3 C 0.233504430 0.607137810 0.669528600 C4 C 0.644132550 0.805770290 1.030761580 C5 C 0.745888140 0.901361140 1.090418060 C6 C 0.049495380 0.390606220 0.447989790 C7 C 0.395232710 0.740505290 0.864243660 C8 C 0.160486610 0.581481490 0.581626180 C9 C 0.770673260 0.985554800 1.119491490 C10 C 0.210805150 0.524413090 0.642200250 C11 C 0.922434630 1.005547730 1.179173950 C12 C 0.692389230 0.973093050 1.088172080 C13 C 0.456100820 0.749398370 1.009990680 C14 C 0.280603520 0.549673530 0.726239170 C15 C 0.499372190 0.853095440 0.989634470 C16 C 0.593031550 0.879851380 1.029941720 C17 C 0.439779880 0.775415200 1.113993690 C18 C 0.569179220 0.795921970 1.001273920 C19 C 0.436174220 0.720209760 1.046784200 C20 C 0.371493370 0.656655000 0.835668050 C21 C 0.467402240 0.917910020 1.213979730 C22 C 0.327013640 0.715697430 0.782109730 C23 C 0.483380000 0.887097760 1.104272990 C24 C 0.479889830 0.833302330 1.038664380 C25 C 0.463375560 0.859117510 1.143153890 C26 C 0.423021940 0.800072660 1.217653010 C27 C 0.066605460 0.466207160 0.468591690 C28 C 0.951403150 1.089501430 1.209705650 C29 C 0.445208740 0.881232970 1.248697850 N1 N 0.118723870 0.417655140 0.531335550 N2 N 0.823078540 0.913843750 1.121330470 N3 N 0.420117010 0.748049030 1.152369780 H1 H 0.437217980 0.633953800 0.914821970 H2 H 0.102638610 0.358592930 0.511971220 H3 H 0.625809880 0.741272410 1.008727810 H4 H 0.805167730 0.853494760 1.100434620 H5 H 0.713960540 1.039373800 1.111798250 H6 H 0.262348190 0.485223840 0.704264310 H7 H 0.517701310 0.917724360 1.011694350 H8 H 0.417881220 0.655724300 1.024748800 H9 H 0.342202970 0.777485480 0.800399910 H10 H 0.501299300 0.951875350 1.128178460 H11 H 0.403248520 0.688131460 1.131401730 H12 H 0.446899790 0.920809780 1.300403870 H13 H 1.030634310 1.160979890 1.255435510 H14 H 0.010326670 0.442229800 0.400830180 H15 H 0.976085200 1.006140770 1.198723250 H16 H -0.019774780 0.304610800 0.364588070 H17 H 0.406335920 0.771729020 1.242627540 O1 O 0.178889650 0.652456840 0.603761050 O2 O 0.487797600 0.991090090 1.240284880 O3 O 0.900847700 1.161044400 1.208494830 #END data_TH1_01576 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 -x,-y,-z 4 +x,-y,1/2+z _cell_length_a 15.8197 _cell_length_b 15.101 _cell_length_c 12.6953 _cell_angle_alpha 90.0 _cell_angle_beta 75.9802 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.209660190 0.209664660 0.845636140 C2 C -0.126811870 0.291676800 1.130756440 C3 C 0.334671090 0.088140440 1.075711810 C4 C 0.041314460 0.201654520 0.886264900 C5 C -0.039236780 0.222800480 0.957685740 C6 C 0.416739550 -0.075972610 1.034849200 C7 C 0.253826850 0.206702880 1.017926390 C8 C 0.376463110 0.050203140 1.158649570 C9 C -0.042254630 0.269004910 1.054813430 C10 C 0.336224190 0.042636100 0.978505190 C11 C -0.195814450 0.217902760 1.000919340 C12 C 0.036361390 0.293898330 1.079829570 C13 C 0.253365780 0.300395340 0.826119000 C14 C 0.296393480 0.079243750 0.900416970 C15 C 0.205862780 0.295103480 1.024655660 C16 C 0.115039340 0.273313160 1.010222090 C17 C 0.329482250 0.421748550 0.722676800 C18 C 0.117154410 0.226894630 0.912941060 C19 C 0.291811650 0.336819150 0.726603850 C20 C 0.255861340 0.160319880 0.920643650 C21 C 0.367407360 0.558324570 0.815767060 C22 C 0.292739860 0.170873130 1.094047080 C23 C 0.288122760 0.429742450 0.919361520 C24 C 0.251327580 0.346856270 0.923350950 C25 C 0.327894410 0.468720630 0.818894880 C26 C 0.405755690 0.542501300 0.617489870 C27 C 0.417596940 -0.035697170 1.129911230 C28 C -0.203279910 0.262167190 1.095523120 C29 C 0.406453990 0.591163370 0.706894910 N1 N 0.377535760 -0.038770850 0.960690570 N2 N -0.116709440 0.198371240 0.933296820 N3 N 0.368675350 0.460271270 0.623925760 H1 H 0.211251830 0.173845470 0.770594400 H2 H 0.378569370 -0.071214310 0.891079520 H3 H 0.042929230 0.165974300 0.811511010 H4 H -0.114396150 0.165310620 0.863758880 H5 H 0.031824440 0.329389750 1.155215590 H6 H 0.297962380 0.043588900 0.825658180 H7 H 0.204273190 0.330862220 1.099588290 H8 H 0.293391050 0.301120370 0.651872150 H9 H 0.292686540 0.204226430 1.169672670 H10 H 0.287983710 0.467605290 0.991945590 H11 H 0.369737550 0.426541900 0.555180860 H12 H 0.436322910 0.656023410 0.699130850 H13 H -0.266813390 0.276627100 1.147292310 H14 H 0.449160060 -0.066842410 1.186935380 H15 H -0.251867500 0.195469630 0.973396390 H16 H 0.446946600 -0.139777490 1.012096430 H17 H 0.434430200 0.565790640 0.535960440 O1 O 0.375791350 0.088837500 1.243917670 O2 O 0.366712750 0.600327870 0.898751490 O3 O -0.130809600 0.331899490 1.215845220 #END data_TH1_01577 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 +z,+x,+y 3 +y,+z,+x 4 -x,-y,-z 5 -z,-x,-y 6 -y,-z,-x _cell_length_a 17.3247 _cell_length_b 17.3247 _cell_length_c 17.3247 _cell_angle_alpha 110.3959 _cell_angle_beta 110.3959 _cell_angle_gamma 110.3959 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.557511030 0.175345320 0.309392480 C2 C 0.730652600 0.024160360 0.114467970 C3 C 0.811512070 0.382776610 0.600741890 C4 C 0.584695090 0.133959370 0.166107910 C5 C 0.627992070 0.096712300 0.120864000 C6 C 0.862609650 0.575112030 0.703800950 C7 C 0.702103060 0.222020030 0.454162000 C8 C 0.900034730 0.450315410 0.700898440 C9 C 0.684640870 0.063593820 0.161528890 C10 C 0.754373450 0.414657990 0.558372270 C11 C 0.656479750 0.056459040 -0.009944750 C12 C 0.697572570 0.068143360 0.248169290 C13 C 0.500118500 0.091903530 0.317457500 C14 C 0.670567490 0.349977230 0.463347980 C15 C 0.661890960 0.114605810 0.386039570 C16 C 0.655373350 0.104477470 0.292430490 C17 C 0.361289550 -0.026672460 0.301238470 C18 C 0.598650500 0.137491010 0.250828760 C19 C 0.403500390 0.050129610 0.288646260 C20 C 0.645356880 0.254969070 0.412468810 C21 C 0.373188140 -0.141202550 0.356245660 C22 C 0.783872550 0.285250980 0.546917260 C23 C 0.515463710 -0.016106910 0.371326050 C24 C 0.556785230 0.058863290 0.359096550 C25 C 0.416907360 -0.060265050 0.342605030 C26 C 0.221337600 -0.144859030 0.284330070 C27 C 0.920676860 0.549149530 0.748761770 C28 C 0.711750420 0.023454130 0.025321000 C29 C 0.270710470 -0.180587460 0.323594050 N1 N 0.781758210 0.510676240 0.611518040 N2 N 0.615413760 0.092166090 0.035608440 N3 N 0.264320090 -0.070262490 0.273052070 H1 H 0.513759190 0.200811200 0.277264550 H2 H 0.740766500 0.533331200 0.581059090 H3 H 0.541111990 0.159335710 0.134132120 H4 H 0.574856080 0.115908310 0.006642730 H5 H 0.741592020 0.042088440 0.277629070 H6 H 0.626965390 0.375310830 0.431316460 H7 H 0.705583240 0.089185620 0.418122770 H8 H 0.359942340 0.075517190 0.256652830 H9 H 0.829387360 0.262977420 0.581592770 H10 H 0.556303730 -0.043631690 0.402938300 H11 H 0.224660730 -0.046108920 0.243470130 H12 H 0.234650970 -0.239666230 0.331558800 H13 H 0.743253980 -0.004365450 -0.012404040 H14 H 0.984162420 0.601828050 0.821830890 H15 H 0.641629300 0.056496750 -0.076056100 H16 H 0.876774300 0.648172890 0.738191810 H17 H 0.145195460 -0.173181140 0.259662740 O1 O 0.950817990 0.423921200 0.739103570 O2 O 0.420472080 -0.171507850 0.392197060 O3 O 0.780324190 -0.005041500 0.148802500 #END data_TH1_01578 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,+z 3 1/4-x,1/4+y,1/4+z 4 1/4+x,1/4-y,1/4+z 5 +x,1/2+y,1/2+z 6 -x,1/2-y,1/2+z 7 1/4-x,3/4+y,3/4+z 8 1/4+x,3/4-y,3/4+z 9 1/2+x,+y,1/2+z 10 1/2-x,-y,1/2+z 11 3/4-x,1/4+y,3/4+z 12 3/4+x,1/4-y,3/4+z 13 1/2+x,1/2+y,+z 14 1/2-x,1/2-y,+z 15 3/4-x,3/4+y,1/4+z 16 3/4+x,3/4-y,1/4+z _cell_length_a 67.3947 _cell_length_b 20.3055 _cell_length_c 7.6525 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.696189470 0.570382260 0.398330540 C2 C 0.687787100 0.759003590 0.962563570 C3 C 0.637527420 0.485392900 0.401712920 C4 C 0.699976160 0.689926080 0.511517380 C5 C 0.697715740 0.734303730 0.651826490 C6 C 0.615157930 0.474814810 0.096613470 C7 C 0.667806780 0.518918110 0.545234770 C8 C 0.617415770 0.455549980 0.412545390 C9 C 0.690234810 0.712660460 0.813657550 C10 C 0.645212430 0.507919820 0.241481230 C11 C 0.700802160 0.844165030 0.766038180 C12 C 0.685022180 0.645979420 0.833725950 C13 C 0.708963120 0.516534610 0.480671800 C14 C 0.664303950 0.536128550 0.232731060 C15 C 0.682326530 0.529135340 0.696111630 C16 C 0.687217500 0.602597370 0.696926710 C17 C 0.736188900 0.440772060 0.504492720 C18 C 0.694748830 0.624971330 0.535097260 C19 C 0.726114820 0.490508010 0.411427130 C20 C 0.675348540 0.541341210 0.383491890 C21 C 0.739351740 0.365566310 0.765069610 C22 C 0.649170490 0.491396710 0.553525220 C23 C 0.711292570 0.445555810 0.733125760 C24 C 0.701439960 0.494099210 0.642471690 C25 C 0.728856370 0.417991210 0.665748850 C26 C 0.763574670 0.365261930 0.525668360 C27 C 0.606896220 0.452197990 0.246380220 C28 C 0.693703140 0.826567350 0.924897900 C29 C 0.757325810 0.341166620 0.681260690 N1 N 0.633719480 0.501947680 0.092303260 N2 N 0.702828500 0.799956560 0.632453210 N3 N 0.753475820 0.413548600 0.438502760 H1 H 0.701999900 0.587673620 0.273499660 H2 H 0.639247960 0.518098100 -0.022207500 H3 H 0.705762650 0.707129480 0.387153020 H4 H 0.708177280 0.815335990 0.516541790 H5 H 0.679305100 0.630873050 0.959913950 H6 H 0.670097660 0.553358980 0.108419010 H7 H 0.676523380 0.511871570 0.820749750 H8 H 0.731897740 0.507739470 0.287077260 H9 H 0.642829630 0.473584430 0.674822120 H10 H 0.706033990 0.426948630 0.857555480 H11 H 0.758695570 0.429922810 0.323095470 H12 H 0.765643350 0.302944370 0.747010450 H13 H 0.692274090 0.862702040 1.027966730 H14 H 0.592175560 0.430989190 0.245535270 H15 H 0.705273500 0.894105850 0.735635300 H16 H 0.607571640 0.472741290 -0.028049710 H17 H 0.776888200 0.347751150 0.461414490 O1 O 0.610450210 0.435633540 0.551011310 O2 O 0.733193750 0.345027480 0.905844080 O3 O 0.681284810 0.741094010 1.104659200 #END data_TH1_01579 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,1/2+z 3 1/2-x,+y,1/2+z 4 1/2+x,-y,+z _cell_length_a 25.4275 _cell_length_b 10.5045 _cell_length_c 10.5141 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.339951890 0.757338510 0.016733800 C2 C 0.427348070 0.591278430 -0.464984630 C3 C 0.482347130 0.870977760 0.208710960 C4 C 0.339194350 0.766735970 -0.229408240 C5 C 0.361497060 0.724125580 -0.344572600 C6 C 0.491266010 1.108363960 0.325222230 C7 C 0.430363170 0.720320560 0.089073990 C8 C 0.532599570 0.903799790 0.273189660 C9 C 0.403514010 0.636898560 -0.344141760 C10 C 0.440025250 0.957298520 0.206131760 C11 C 0.363173830 0.728022060 -0.573235740 C12 C 0.423047030 0.592625080 -0.226985330 C13 C 0.325799020 0.631806400 0.081613850 C14 C 0.392549600 0.925162390 0.144727020 C15 C 0.417589750 0.596098110 0.020129650 C16 C 0.401329910 0.634112350 -0.114491650 C17 C 0.271236600 0.480762430 0.191067520 C18 C 0.359146220 0.721715950 -0.116260990 C19 C 0.277872090 0.601395540 0.134490330 C20 C 0.388164320 0.807877910 0.087186500 C21 C 0.306372060 0.265102520 0.252970450 C22 C 0.476669820 0.751847160 0.149055740 C23 C 0.361415000 0.426454220 0.138749630 C24 C 0.367963760 0.544150800 0.083494880 C25 C 0.312904840 0.392596680 0.193575770 C26 C 0.215906810 0.330956800 0.300668220 C27 C 0.533432990 1.029807690 0.331176810 C28 C 0.403602200 0.644302970 -0.579488560 C29 C 0.254339790 0.241858600 0.306275030 N1 N 0.445729430 1.074466160 0.264917690 N2 N 0.342365710 0.767550950 -0.460012250 N3 N 0.223544100 0.447181990 0.245108720 H1 H 0.307408030 0.824934310 0.015310030 H2 H 0.415396020 1.136083470 0.262957220 H3 H 0.306778880 0.834068980 -0.230783510 H4 H 0.312301350 0.829966880 -0.460095720 H5 H 0.455419110 0.525542060 -0.229886530 H6 H 0.360123020 0.992462740 0.143284410 H7 H 0.450087200 0.528612400 0.021550840 H8 H 0.245465050 0.668751250 0.133063670 H9 H 0.509973730 0.687531840 0.152730660 H10 H 0.392711210 0.356470420 0.142237290 H11 H 0.193783160 0.510415760 0.243207720 H12 H 0.247078420 0.150769900 0.350897510 H13 H 0.419206480 0.614866450 -0.670552190 H14 H 0.568914940 1.059395430 0.379594960 H15 H 0.345026500 0.768408820 -0.657255090 H16 H 0.491151490 1.202295590 0.367723940 H17 H 0.177015940 0.315413260 0.339732990 O1 O 0.569955990 0.829859120 0.276448790 O2 O 0.342228280 0.186927900 0.256149820 O3 O 0.464012220 0.515281830 -0.466603750 #END data_TH1_01580 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,-z _cell_length_a 30.1316 _cell_length_b 9.0826 _cell_length_c 11.0719 _cell_angle_alpha 90.0 _cell_angle_beta 83.6167 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.377541190 1.211440750 0.695162550 C2 C 0.331131040 1.794111150 0.535582770 C3 C 0.308603290 1.214628590 1.058119650 C4 C 0.346241680 1.377028010 0.534046950 C5 C 0.335377930 1.520417240 0.498364610 C6 C 0.251683780 0.985949290 1.142395730 C7 C 0.358707230 1.321987480 0.896428620 C8 C 0.285941930 1.222968820 1.184285140 C9 C 0.342454720 1.642387070 0.572267860 C10 C 0.301656510 1.094320910 0.982330740 C11 C 0.306668590 1.681100350 0.352858410 C12 C 0.360558010 1.619364830 0.682548910 C13 C 0.426470420 1.229187060 0.716595690 C14 C 0.323325990 1.087546470 0.862850130 C15 C 0.390941640 1.435029000 0.833406240 C16 C 0.371179290 1.479495100 0.717523420 C17 C 0.504721620 1.171832890 0.699063990 C18 C 0.363908520 1.357960680 0.642459420 C19 C 0.461291550 1.140211300 0.670393340 C20 C 0.351441910 1.200544480 0.821263600 C21 C 0.558105620 1.326875390 0.804603930 C22 C 0.337530570 1.328409900 1.013020080 C23 C 0.476187490 1.381349860 0.819582710 C24 C 0.433776930 1.350649430 0.791701340 C25 C 0.512453190 1.292449320 0.773747750 C26 C 0.582961780 1.112381630 0.680292530 C27 C 0.256904200 1.098409560 1.219901180 C28 C 0.312633970 1.803005080 0.419639300 C29 C 0.592672720 1.226566730 0.751522050 N1 N 0.273168950 0.982516210 1.026965180 N2 N 0.317547860 1.543410880 0.389900770 N3 N 0.540475160 1.084531080 0.654099730 H1 H 0.371921800 1.117713030 0.637213810 H2 H 0.268247690 0.896536320 0.972579130 H3 H 0.340648410 1.283637310 0.476354540 H4 H 0.312509980 1.455978170 0.337166530 H5 H 0.365595660 1.715528290 0.737388490 H6 H 0.317738660 0.994208360 0.805096070 H7 H 0.396549080 1.528614200 0.891271610 H8 H 0.455682320 1.046854120 0.612681300 H9 H 0.342172710 1.419487590 1.073629280 H10 H 0.483244140 1.473355380 0.876817320 H11 H 0.534866090 0.998282260 0.600679860 H12 H 0.626630710 1.245709990 0.770585320 H13 H 0.303692750 1.910449150 0.387864240 H14 H 0.239436460 1.097937160 1.310685320 H15 H 0.292981460 1.685536690 0.266515870 H16 H 0.230260050 0.892496600 1.167227650 H17 H 0.608191360 1.036718590 0.640064100 O1 O 0.291554490 1.326950250 1.251758410 O2 O 0.565528970 1.431506650 0.869594550 O3 O 0.337038210 1.901865610 0.598774380 #END data_TH1_01581 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 11.3533 _cell_length_b 25.774 _cell_length_c 12.0864 _cell_angle_alpha 90.0 _cell_angle_beta 110.8164 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.412349750 0.887325250 0.305851370 C2 C 0.413738150 0.792937640 -0.129261220 C3 C 0.082459550 0.814118260 0.333993530 C4 C 0.532904170 0.837864100 0.192511470 C5 C 0.529522550 0.815333330 0.085117050 C6 C 0.089294220 0.765475510 0.542177300 C7 C 0.189862300 0.861728800 0.225847550 C8 C -0.034846410 0.789682520 0.337413150 C9 C 0.418429880 0.816564040 -0.015526810 C10 C 0.194856110 0.812895330 0.433280010 C11 C 0.635269690 0.769419370 -0.025815440 C12 C 0.310450710 0.840629570 -0.007599660 C13 C 0.367527530 0.942532890 0.267092390 C14 C 0.305534710 0.836200980 0.429049560 C15 C 0.205829470 0.890116490 0.121112750 C16 C 0.313575760 0.862637760 0.097144840 C17 C 0.371907090 1.035658780 0.273356980 C18 C 0.425749120 0.861137020 0.197554530 C19 C 0.425826270 0.987549750 0.320393820 C20 C 0.302105400 0.860226580 0.326183410 C21 C 0.202470010 1.088245790 0.123057120 C22 C 0.081927580 0.838963480 0.230139950 C23 C 0.202834390 0.991069660 0.120931050 C24 C 0.255321160 0.944080020 0.166721240 C25 C 0.260202260 1.037741840 0.173445310 C26 C 0.378124470 1.128890690 0.281296250 C27 C -0.021803840 0.765269780 0.449933780 C28 C 0.531587950 0.769264860 -0.125774790 C29 C 0.270950080 1.133610190 0.185507890 N1 N 0.195091260 0.788415000 0.535357520 N2 N 0.635628190 0.791612380 0.077056140 N3 N 0.428144640 1.081652740 0.324856200 H1 H 0.498920700 0.886152980 0.383294360 H2 H 0.275618310 0.787587030 0.606294900 H3 H 0.619114650 0.836703610 0.269672510 H4 H 0.715013140 0.790774250 0.149181410 H5 H 0.226422490 0.840923200 -0.086641130 H6 H 0.391787710 0.835042780 0.506166760 H7 H 0.119386810 0.891283160 0.043789180 H8 H 0.512052110 0.986368430 0.397536600 H9 H -0.006091060 0.839235910 0.155250640 H10 H 0.116925450 0.993990320 0.044135370 H11 H 0.508067310 1.080070780 0.396340240 H12 H 0.233724370 1.171541660 0.153172940 H13 H 0.534287790 0.751382500 -0.205792140 H14 H -0.103856040 0.746785770 0.458088000 H15 H 0.723645670 0.752035580 -0.021536180 H16 H 0.100790880 0.747543360 0.626436500 H17 H 0.430284730 1.162139010 0.328828150 O1 O -0.133768360 0.790323420 0.251775340 O2 O 0.105096720 1.090876610 0.036025460 O3 O 0.317777420 0.793595630 -0.217979980 #END data_TH1_01582 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,+y,1/2-z 4 1/2-x,1/2-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,-y,1/2+z 8 1/2+x,1/2+y,1/2-z _cell_length_a 10.5238 _cell_length_b 19.2024 _cell_length_c 25.9847 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.506926560 0.115041880 0.345026040 C2 C 0.726855730 0.079222360 0.547950570 C3 C 0.655012860 0.318168940 0.307196230 C4 C 0.636077440 0.039435320 0.408874190 C5 C 0.688145280 0.032648620 0.458619630 C6 C 0.779010190 0.343020780 0.214197410 C7 C 0.546568470 0.238258890 0.363978370 C8 C 0.703629250 0.389480390 0.296703050 C9 C 0.672389350 0.085797980 0.495370120 C10 C 0.670840370 0.264117850 0.271176530 C11 C 0.807323070 -0.034594180 0.519993260 C12 C 0.603827200 0.145977470 0.481802460 C13 C 0.367326690 0.129659000 0.356986920 C14 C 0.624337110 0.196694290 0.281527580 C15 C 0.476465140 0.214036860 0.412246360 C16 C 0.552946590 0.152692500 0.433268720 C17 C 0.141011950 0.115845330 0.351045100 C18 C 0.569456210 0.098927810 0.396726030 C19 C 0.264363880 0.095955280 0.335792290 C20 C 0.563086460 0.184446070 0.327475410 C21 C -0.006482610 0.190741700 0.403757540 C22 C 0.592013970 0.304033820 0.353808900 C23 C 0.230240300 0.202781970 0.408350580 C24 C 0.350701910 0.183441000 0.393507480 C25 C 0.123139270 0.169318400 0.387377410 C26 C -0.085349810 0.101137220 0.344486210 C27 C 0.766949070 0.397267880 0.247152330 C28 C 0.795652230 0.014523770 0.557102290 C29 C -0.109124600 0.152099800 0.379211900 N1 N 0.732881100 0.278185240 0.225339120 N2 N 0.755689310 -0.026506740 0.472078850 N3 N 0.035433560 0.083012220 0.330467250 H1 H 0.519701100 0.073544900 0.316846910 H2 H 0.744098760 0.239432580 0.199621040 H3 H 0.648782940 -0.001885380 0.380793570 H4 H 0.766852400 -0.064469270 0.445721300 H5 H 0.593394160 0.185944430 0.510959360 H6 H 0.637039970 0.155343980 0.253470530 H7 H 0.463719030 0.255473340 0.440381730 H8 H 0.277121130 0.054626400 0.307722100 H9 H 0.581355490 0.346759790 0.380730120 H10 H 0.213283530 0.243741900 0.436224090 H11 H 0.048444180 0.044764930 0.304475960 H12 H -0.205774960 0.165241080 0.389504460 H13 H 0.837604040 0.006591000 0.594644360 H14 H 0.804480110 0.447951260 0.237224380 H15 H 0.858054870 -0.082978850 0.526079930 H16 H 0.825738250 0.347807590 0.177224260 H17 H -0.160352150 0.071867980 0.325854810 O1 O 0.690800670 0.437296630 0.327620900 O2 O -0.024046330 0.237256240 0.435370190 O3 O 0.714191180 0.124991040 0.580527300 #END data_TH1_01583 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 +z,+x,+y 3 +y,+z,+x 4 -x,-y,-z 5 -z,-x,-y 6 -y,-z,-x _cell_length_a 16.7491 _cell_length_b 16.7491 _cell_length_c 16.7491 _cell_angle_alpha 105.4147 _cell_angle_beta 105.4147 _cell_angle_gamma 105.4147 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.342337750 0.378318880 0.948533870 C2 C 0.005874070 0.251205100 0.993970410 C3 C 0.261732420 0.473288140 0.736104770 C4 C 0.252451430 0.376130700 1.052626420 C5 C 0.169471480 0.343803910 1.060983790 C6 C 0.354734240 0.643311390 0.747413210 C7 C 0.244667220 0.360828850 0.801992320 C8 C 0.230197740 0.501615880 0.660345020 C9 C 0.093728570 0.285731390 0.985973410 C10 C 0.336821510 0.530634240 0.812085420 C11 C 0.081695050 0.338555510 1.153476350 C12 C 0.101876030 0.260268260 0.902281620 C13 C 0.353147690 0.292273270 0.902013580 C14 C 0.366142120 0.503069050 0.883529080 C15 C 0.203350390 0.271060760 0.808851760 C16 C 0.182809890 0.291755730 0.893998290 C17 C 0.426065670 0.187464800 0.877318400 C18 C 0.258354700 0.350032720 0.969860800 C19 C 0.426774960 0.269913770 0.927849730 C20 C 0.320174910 0.419068490 0.877907330 C21 C 0.349801980 0.041667690 0.747789730 C22 C 0.216148420 0.387845040 0.732324590 C23 C 0.277080690 0.153518050 0.776876790 C24 C 0.277656240 0.233962790 0.826112560 C25 C 0.351317520 0.128789600 0.801595630 C26 C 0.500335590 0.083475330 0.853826350 C27 C 0.283093520 0.591482730 0.672504800 C28 C 0.006343490 0.282589640 1.084084470 C29 C 0.430663710 0.024054560 0.780367040 N1 N 0.381543400 0.614681110 0.815615470 N2 N 0.161245090 0.368762390 1.143255370 N3 N 0.499029390 0.162953590 0.901478050 H1 H 0.400599680 0.423284290 1.007087590 H2 H 0.435255860 0.655603750 0.870045400 H3 H 0.310500720 0.420922920 1.110932750 H4 H 0.215527140 0.410324610 1.196836450 H5 H 0.042325750 0.215496530 0.845844640 H6 H 0.424171840 0.547835420 0.941866400 H7 H 0.145174820 0.226169010 0.750385780 H8 H 0.484799760 0.314720510 0.986173750 H9 H 0.158599830 0.345292300 0.672917510 H10 H 0.220590490 0.106882960 0.718248850 H11 H 0.552442390 0.205040600 0.955683360 H12 H 0.433728500 -0.038277550 0.744079460 H13 H -0.055591570 0.259863850 1.094322100 H14 H 0.263551360 0.616053030 0.619705860 H15 H 0.083340540 0.362568740 1.220880940 H16 H 0.394831960 0.710229680 0.757637580 H17 H 0.560944940 0.071557720 0.879027470 O1 O 0.164862680 0.452601500 0.593535770 O2 O 0.285281040 -0.010393830 0.681538620 O3 O -0.060945260 0.200542610 0.929364810 #END data_TH1_01584 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,+z 3 1/4-x,1/4+y,1/4+z 4 1/4+x,1/4-y,1/4+z 5 +x,1/2+y,1/2+z 6 -x,1/2-y,1/2+z 7 1/4-x,3/4+y,3/4+z 8 1/4+x,3/4-y,3/4+z 9 1/2+x,+y,1/2+z 10 1/2-x,-y,1/2+z 11 3/4-x,1/4+y,3/4+z 12 3/4+x,1/4-y,3/4+z 13 1/2+x,1/2+y,+z 14 1/2-x,1/2-y,+z 15 3/4-x,3/4+y,1/4+z 16 3/4+x,3/4-y,1/4+z _cell_length_a 22.0332 _cell_length_b 35.5734 _cell_length_c 14.3821 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.338074890 0.384918750 0.678486890 C2 C 0.572556510 0.318652170 0.760329860 C3 C 0.349519240 0.390869560 0.379417460 C4 C 0.401047410 0.333422800 0.761539000 C5 C 0.458864480 0.318124690 0.779822540 C6 C 0.257331390 0.362755140 0.266351380 C7 C 0.389391650 0.402200040 0.533327290 C8 C 0.356487330 0.393877150 0.276845500 C9 C 0.511344740 0.334534210 0.741533410 C10 C 0.297667840 0.374240330 0.419110860 C11 C 0.520314650 0.271187040 0.854788520 C12 C 0.505370950 0.366492640 0.684598640 C13 C 0.346547060 0.425779890 0.708473460 C14 C 0.291533670 0.371543040 0.516469210 C15 C 0.434366310 0.415776730 0.606862690 C16 C 0.448978310 0.381461040 0.666675250 C17 C 0.323264610 0.483431600 0.787673020 C18 C 0.396640350 0.364710930 0.705566700 C19 C 0.308925300 0.445729090 0.766876750 C20 C 0.337088350 0.385436970 0.572292730 C21 C 0.390801160 0.540219590 0.770838260 C22 C 0.395299700 0.404809740 0.438289490 C23 C 0.412782620 0.479364830 0.689962780 C24 C 0.398857000 0.442564760 0.669584160 C25 C 0.375218390 0.500481060 0.749411120 C26 C 0.299081940 0.540891030 0.867608970 C27 C 0.305986470 0.378403020 0.223750120 C28 C 0.572542700 0.285589630 0.820178550 C29 C 0.348307140 0.558951540 0.833166100 N1 N 0.252691530 0.360545750 0.360997080 N2 N 0.464883890 0.286670750 0.835807970 N3 N 0.286378820 0.504283010 0.846146260 H1 H 0.297709790 0.371982100 0.708508090 H2 H 0.215628880 0.348658620 0.389548840 H3 H 0.360828950 0.320544980 0.791426070 H4 H 0.427271650 0.274973950 0.863127290 H5 H 0.546638910 0.378458880 0.656175860 H6 H 0.251335070 0.358659340 0.546403630 H7 H 0.474670140 0.428691890 0.576881020 H8 H 0.268719880 0.432835560 0.796763560 H9 H 0.434643520 0.417449990 0.405572060 H10 H 0.452433130 0.493302320 0.661632110 H11 H 0.249227020 0.492027180 0.873445060 H12 H 0.357121720 0.587933100 0.851448520 H13 H 0.615706470 0.272695320 0.836469410 H14 H 0.308324060 0.379729500 0.148705860 H15 H 0.519405390 0.246650660 0.899366000 H16 H 0.219389560 0.351116910 0.228076210 H17 H 0.267013860 0.554342250 0.913996370 O1 O 0.401357060 0.408268730 0.240899960 O2 O 0.435883420 0.555592240 0.738149600 O3 O 0.618853700 0.332544430 0.727572340 #END data_TH1_01585 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 10.8513 _cell_length_b 10.3876 _cell_length_c 23.9099 _cell_angle_alpha 90.0 _cell_angle_beta 74.3573 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.854223520 0.453941710 0.329680850 C2 C 0.385622010 0.686813460 0.305434780 C3 C 0.713922880 0.074987960 0.387923170 C4 C 0.735048980 0.580735580 0.266894520 C5 C 0.619294020 0.636157750 0.262656710 C6 C 0.836608540 -0.146348370 0.334562320 C7 C 0.702802810 0.307022930 0.393685330 C8 C 0.660268310 -0.052516330 0.410288120 C9 C 0.508232070 0.628724740 0.309397930 C10 C 0.824183900 0.084568620 0.340876120 C11 C 0.502314690 0.753473030 0.206932620 C12 C 0.514179370 0.565087070 0.360562800 C13 C 0.871278600 0.517098070 0.384810390 C14 C 0.874241260 0.205982990 0.320031680 C15 C 0.650292260 0.438858240 0.416695890 C16 C 0.627071250 0.510934110 0.364775730 C17 C 0.980302190 0.630735490 0.444814460 C18 C 0.737911650 0.519091940 0.317516910 C19 C 0.980309030 0.577058570 0.390648890 C20 C 0.813597260 0.315294310 0.346409010 C21 C 0.869500780 0.679524040 0.549588310 C22 C 0.654085060 0.188438700 0.413973100 C23 C 0.760679100 0.561389540 0.484940160 C24 C 0.760513310 0.508940090 0.432107600 C25 C 0.870639530 0.623276370 0.492260820 C26 C 1.091310540 0.744644350 0.504128590 C27 C 0.731006360 -0.162288440 0.379594290 C28 C 0.392168640 0.749753240 0.250229380 C29 C 0.989154820 0.740794410 0.551456350 N1 N 0.882859680 -0.027248040 0.315327250 N2 N 0.613141940 0.698818290 0.212355360 N3 N 1.088378630 0.691685630 0.452149870 H1 H 0.939708980 0.460259650 0.293203420 H2 H 0.961744730 -0.020166680 0.281669960 H3 H 0.820220080 0.587003290 0.230569940 H4 H 0.692723970 0.704015210 0.178963800 H5 H 0.427026020 0.561012670 0.395754430 H6 H 0.959388820 0.212322930 0.283698440 H7 H 0.564933130 0.432541170 0.453116260 H8 H 1.065445720 0.583327550 0.354306970 H9 H 0.569384060 0.177796450 0.450102540 H10 H 0.677830920 0.557248230 0.522304060 H11 H 1.166738480 0.696909970 0.418141990 H12 H 0.994467120 0.783572720 0.591981190 H13 H 0.306030970 0.793900560 0.244609660 H14 H 0.696774440 -0.257809180 0.393793470 H15 H 0.509026420 0.799794190 0.165629820 H16 H 0.890400470 -0.226723550 0.311235800 H17 H 1.180980370 0.789728500 0.504685510 O1 O 0.564209910 -0.062884690 0.451248180 O2 O 0.774857750 0.673980200 0.591484640 O3 O 0.287745450 0.681320450 0.345699760 #END data_TH1_01586 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 19.36 _cell_length_b 11.5224 _cell_length_c 27.6371 _cell_angle_alpha 90.0 _cell_angle_beta 89.973 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.472421080 0.766603420 0.357789620 C2 C 0.279124930 0.926505360 0.503646480 C3 C 0.569934330 1.091494310 0.321013770 C4 C 0.420769370 0.746356850 0.443838350 C5 C 0.373103010 0.787747220 0.478353060 C6 C 0.713250660 1.114518630 0.319565320 C7 C 0.469280870 0.971617720 0.334039130 C8 C 0.600015840 1.206068780 0.307996960 C9 C 0.329595800 0.882104860 0.467541480 C10 C 0.612509230 0.996326040 0.332395400 C11 C 0.322701930 0.774280130 0.557704480 C12 C 0.334283730 0.934782540 0.421719230 C13 C 0.425713730 0.743120750 0.314342720 C14 C 0.583423160 0.888071190 0.344680920 C15 C 0.392592290 0.941150490 0.336908320 C16 C 0.380777170 0.894505410 0.387988670 C17 C 0.377300890 0.634682490 0.248360090 C18 C 0.424166330 0.799672870 0.399307530 C19 C 0.423618130 0.642365070 0.287586520 C20 C 0.512620510 0.876744090 0.345390030 C21 C 0.284761530 0.721355540 0.195374920 C22 C 0.497760550 1.077209630 0.322054560 C23 C 0.337148830 0.830265150 0.264679510 C24 C 0.382324840 0.837921080 0.302975700 C25 C 0.333812430 0.728449320 0.236657430 C26 C 0.329543490 0.524540400 0.182465040 C27 C 0.675271030 1.209425460 0.308251310 C28 C 0.279418270 0.864567960 0.549626980 C29 C 0.286357260 0.611445740 0.169296980 N1 N 0.683517820 1.010648610 0.331342050 N2 N 0.368383800 0.736099720 0.523480980 N3 N 0.373908090 0.534599730 0.220715630 H1 H 0.505887120 0.693437410 0.366543910 H2 H 0.713883260 0.942435780 0.339497920 H3 H 0.454115100 0.673482640 0.452543970 H4 H 0.399567110 0.668600810 0.531140110 H5 H 0.300083790 1.007236600 0.414520120 H6 H 0.616737590 0.815168200 0.353403610 H7 H 0.359180600 1.014211800 0.328168900 H8 H 0.456963140 0.569505030 0.296314090 H9 H 0.466411310 1.152141790 0.313109400 H10 H 0.302999890 0.900895100 0.254737510 H11 H 0.405073310 0.467614100 0.229153680 H12 H 0.251855040 0.600837310 0.138848930 H13 H 0.243854820 0.892735890 0.577440610 H14 H 0.700327800 1.290396660 0.299090650 H15 H 0.323656730 0.727209040 0.591623480 H16 H 0.769195350 1.115348980 0.319946720 H17 H 0.331458950 0.442290970 0.163532710 O1 O 0.563769160 1.290094550 0.297972650 O2 O 0.246437450 0.802170990 0.184585310 O3 O 0.240762200 1.008690630 0.494916860 #END data_TH1_01587 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,+y,1/2-z 4 1/2-x,1/2-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,-y,1/2+z 8 1/2+x,1/2+y,1/2-z _cell_length_a 28.5046 _cell_length_b 11.5535 _cell_length_c 18.2584 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.075262510 0.718074680 0.633467910 C2 C 0.261699290 0.901299290 0.581197550 C3 C -0.004976770 1.034314950 0.624215200 C4 C 0.153222730 0.710560140 0.560770280 C5 C 0.198328550 0.757501080 0.549693950 C6 C -0.084542770 1.053549660 0.536292490 C7 C 0.059660580 0.919136970 0.668998750 C8 C -0.030947130 1.145937600 0.623721100 C9 C 0.214202650 0.851082380 0.592376410 C10 C -0.019999720 0.940024710 0.581407260 C11 C 0.271640810 0.755820140 0.484515510 C12 C 0.184402620 0.897355870 0.646399500 C13 C 0.076283500 0.690086030 0.715224590 C14 C 0.004893310 0.834573330 0.582308110 C15 C 0.103764600 0.891053090 0.713086060 C16 C 0.140367630 0.851655700 0.657284710 C17 C 0.066836880 0.574569540 0.823564780 C18 C 0.124857650 0.757671550 0.614048310 C19 C 0.063892180 0.586277620 0.746833590 C20 C 0.044196790 0.825117360 0.625753570 C21 C 0.085448510 0.656117140 0.948274850 C22 C 0.035319570 1.021991550 0.668052940 C23 C 0.094620560 0.772445400 0.833399800 C24 C 0.091766290 0.784031750 0.758518760 C25 C 0.082200130 0.667444220 0.867306770 C26 C 0.057113000 0.457352150 0.931347180 C27 C -0.071987580 1.147476390 0.576119780 C28 C 0.289034650 0.845705490 0.523636780 C29 C 0.071593890 0.543193800 0.976527490 N1 N -0.059667180 0.952412620 0.538319080 N2 N 0.227728770 0.712162230 0.496559080 N3 N 0.054632720 0.471345270 0.857086800 H1 H 0.063313860 0.645566310 0.600089900 H2 H -0.070353900 0.884832530 0.507733300 H3 H 0.141306650 0.638338790 0.527533830 H4 H 0.216297220 0.645207270 0.466079380 H5 H 0.197657410 0.969379040 0.678330160 H6 H -0.006995360 0.762326360 0.549069960 H7 H 0.115693960 0.963457860 0.746409400 H8 H 0.051988840 0.514073320 0.713571220 H9 H 0.045970110 1.096181510 0.700370920 H10 H 0.106306650 0.842288220 0.868596060 H11 H 0.043648710 0.405004890 0.825681900 H12 H 0.073170970 0.529445420 1.035069460 H13 H 0.323919860 0.878299230 0.512800660 H14 H -0.092394530 1.226273870 0.573333300 H15 H 0.291426940 0.713416550 0.441557900 H16 H -0.114911910 1.053061240 0.500633850 H17 H 0.046685230 0.372907080 0.951326240 O1 O -0.018403100 1.229158610 0.660641270 O2 O 0.098746550 0.736091200 0.987361510 O3 O 0.276175650 0.982910720 0.617831860 #END data_TH1_01588 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,+y,1/2-z 4 1/2-x,1/2-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,-y,1/2+z 8 1/2+x,1/2+y,1/2-z _cell_length_a 31.9623 _cell_length_b 11.0469 _cell_length_c 16.5135 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.849279210 0.914998990 0.188061740 C2 C 1.001626630 0.749684380 0.032630430 C3 C 0.779518670 1.029409170 -0.022063250 C4 C 0.904989470 0.747349360 0.168247010 C5 C 0.942094720 0.710399180 0.129237580 C6 C 0.697666320 0.951857060 -0.048589470 C7 C 0.841724400 1.027797290 0.060981950 C8 C 0.757342280 1.072486100 -0.095792730 C9 C 0.962478460 0.787657330 0.074128600 C10 C 0.759845150 0.951210000 0.033417050 C11 C 0.994984640 0.558943790 0.107695370 C12 C 0.945309060 0.902577210 0.058397340 C13 C 0.862721170 1.034513850 0.226647020 C14 C 0.781170260 0.910943210 0.103139770 C15 C 0.886347260 1.059498630 0.086450880 C16 C 0.909096010 0.938791150 0.096411710 C17 C 0.871120510 1.181896330 0.332297030 C18 C 0.888938740 0.860331470 0.151627500 C19 C 0.856773090 1.067674490 0.306203250 C20 C 0.821605370 0.949284210 0.116215380 C21 C 0.906490430 1.381653530 0.304793520 C22 C 0.820861700 1.067010000 -0.007034020 C23 C 0.896848440 1.224516060 0.197049890 C24 C 0.882863940 1.113072620 0.171473890 C25 C 0.891227800 1.260980330 0.277973100 C26 C 0.879192660 1.328204990 0.438999860 C27 C 0.714760290 1.027032870 -0.104298630 C28 C 1.016117180 0.628778610 0.054106470 C29 C 0.898751680 1.408474510 0.389901430 N1 N 0.719157880 0.914357550 0.018462930 N2 N 0.959059540 0.597347980 0.144583000 N3 N 0.865629350 1.218032220 0.411895500 H1 H 0.833739460 0.854422890 0.230653730 H2 H 0.705141360 0.858403730 0.058242170 H3 H 0.889500060 0.687037750 0.210674070 H4 H 0.944420970 0.542212990 0.184033160 H5 H 0.961746120 0.959904760 0.015663410 H6 H 0.765704080 0.850604200 0.145581260 H7 H 0.901861830 1.119978870 0.043918300 H8 H 0.841290630 1.007317960 0.348611240 H9 H 0.835126240 1.127221570 -0.050901680 H10 H 0.912438520 1.287466460 0.156736660 H11 H 0.851233400 1.161301340 0.450661690 H12 H 0.909114480 1.494949350 0.413157930 H13 H 1.044457860 0.595813370 0.025922500 H14 H 0.696948590 1.055076850 -0.156730840 H15 H 1.005269870 0.468916810 0.124405320 H16 H 0.666086510 0.917167840 -0.053878360 H17 H 0.873170670 1.346527000 0.502375470 O1 O 0.773958950 1.140655930 -0.144897710 O2 O 0.924083050 1.451908130 0.258349280 O3 O 1.019855540 0.815716210 -0.015631710 #END data_TH1_01589 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 3/4-y,1/4+x,1/4+z 3 -x,1/2-y,+z 4 1/4+y,1/4-x,1/4+z 5 1/2+x,1/2+y,1/2+z 6 1/4-y,3/4+x,3/4+z 7 1/2-x,-y,1/2+z 8 3/4+y,3/4-x,3/4+z 9 -x,-y,-z 10 1/4+y,3/4-x,3/4-z 11 +x,1/2+y,-z 12 3/4-y,3/4+x,3/4-z 13 1/2-x,1/2-y,1/2-z 14 3/4+y,1/4-x,1/4-z 15 1/2+x,+y,1/2-z 16 1/4-y,1/4+x,1/4-z _cell_length_a 27.2517 _cell_length_b 27.2517 _cell_length_c 13.5701 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.355464330 0.449330930 0.399644060 C2 C 0.427678320 0.274845460 0.202587410 C3 C 0.459425690 0.458284120 0.638692950 C4 C 0.383723910 0.406527550 0.238970920 C5 C 0.401259350 0.363379210 0.193719150 C6 C 0.509583950 0.545016700 0.680064620 C7 C 0.400781230 0.414158500 0.538898570 C8 C 0.494730650 0.458724710 0.722241460 C9 C 0.409199220 0.320565670 0.249498040 C10 C 0.451292420 0.500562870 0.581402420 C11 C 0.427990470 0.321216530 0.047580980 C12 C 0.399392990 0.321366680 0.351299160 C13 C 0.308837240 0.430982910 0.450115040 C14 C 0.417722090 0.499728840 0.502355910 C15 C 0.369839740 0.370686670 0.504394120 C16 C 0.382278860 0.363446610 0.395590640 C17 C 0.223634760 0.430494580 0.495252560 C18 C 0.374458870 0.406189900 0.338725340 C19 C 0.263048000 0.452122730 0.443823440 C20 C 0.392952570 0.456872740 0.481951060 C21 C 0.189605070 0.364808050 0.606755600 C22 C 0.433558720 0.415041210 0.616023760 C23 C 0.278108820 0.367193220 0.557184440 C24 C 0.316619800 0.388253310 0.507043300 C25 C 0.230887870 0.387942260 0.552201270 C26 C 0.138185970 0.430714250 0.539533790 C27 C 0.519098760 0.505681030 0.738002590 C28 C 0.436399070 0.278840750 0.096926200 C29 C 0.142666080 0.389825860 0.595556550 N1 N 0.476803420 0.543063900 0.603885960 N2 N 0.410953440 0.362483760 0.093555130 N3 N 0.177124720 0.450834740 0.490494890 H1 H 0.349440430 0.482298860 0.355733840 H2 H 0.470926140 0.573272720 0.562796650 H3 H 0.377720070 0.439374530 0.195260830 H4 H 0.405248570 0.393160690 0.053787850 H5 H 0.405887780 0.287813830 0.392173540 H6 H 0.411710100 0.532558480 0.458597690 H7 H 0.375858380 0.337769620 0.548238940 H8 H 0.257060900 0.484963180 0.400084320 H9 H 0.440642950 0.383124180 0.661524910 H10 H 0.282485950 0.334441150 0.601655720 H11 H 0.172018730 0.481282820 0.449703130 H12 H 0.111158310 0.374793000 0.633467440 H13 H 0.449888360 0.246807280 0.058454300 H14 H 0.545244240 0.508388540 0.797717330 H15 H 0.434246580 0.324880050 -0.030901370 H16 H 0.527322970 0.580193630 0.690646490 H17 H 0.103622140 0.449798890 0.530339320 O1 O 0.502340870 0.422241900 0.773043120 O2 O 0.195186390 0.327713000 0.656826100 O3 O 0.434849920 0.237148830 0.249956390 #END data_TH1_01590 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,-y,1/2-z 3 -x,1/2+y,1/2-z 4 1/2-x,1/2-y,+z 5 -x,-y,-z 6 1/2-x,+y,1/2+z 7 +x,1/2-y,1/2+z 8 1/2+x,1/2+y,-z _cell_length_a 13.5076 _cell_length_b 17.9871 _cell_length_c 25.624 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.074288090 0.118176470 0.799288460 C2 C -0.148243050 -0.112845300 0.904956420 C3 C -0.042194680 0.311388490 0.877881550 C4 C 0.072602620 -0.006711450 0.849584260 C5 C 0.015934390 -0.061727050 0.874964440 C6 C 0.082513520 0.418329090 0.921210460 C7 C -0.062254630 0.195881990 0.830984040 C8 C -0.087475950 0.376592120 0.904396650 C9 C -0.087708700 -0.055179720 0.878292960 C10 C 0.061271540 0.303418040 0.874556360 C11 C 0.008556270 -0.177368630 0.921909760 C12 C -0.134204640 0.007150300 0.855911410 C13 C 0.024750260 0.121534810 0.745745970 C14 C 0.103404940 0.241364560 0.849313810 C15 C -0.117173250 0.131595560 0.804911560 C16 C -0.079015350 0.060901640 0.831127140 C17 C 0.015221620 0.122046870 0.652165070 C18 C 0.025012980 0.053648520 0.828055820 C19 C 0.072117250 0.118137160 0.698217930 C20 C 0.041763860 0.188552110 0.827914810 C21 C -0.149195210 0.133486370 0.606332230 C22 C -0.103246180 0.256485720 0.855634060 C23 C -0.134689820 0.132629490 0.703782040 C24 C -0.079278750 0.128825950 0.748770430 C25 C -0.088423110 0.129308560 0.654631630 C26 C 0.007392690 0.122455170 0.558402180 C27 C -0.016303880 0.429340680 0.925764850 C28 C -0.091265600 -0.174449000 0.926476000 C29 C -0.092443810 0.129447010 0.558039640 N1 N 0.121163300 0.357537360 0.896488690 N2 N 0.061486710 -0.123119100 0.897037730 N3 N 0.060548970 0.118800650 0.603740650 H1 H 0.154548310 0.112552760 0.796933470 H2 H 0.195176680 0.351722260 0.894063040 H3 H 0.152549740 -0.012290280 0.847231130 H4 H 0.135654960 -0.127688220 0.894612530 H5 H -0.214093060 0.010559090 0.859142070 H6 H 0.183346180 0.235739530 0.846958740 H7 H -0.197311380 0.137213410 0.807266830 H8 H 0.152064380 0.112540440 0.695885880 H9 H -0.182594830 0.264248740 0.858851970 H10 H -0.214586640 0.138230970 0.704356190 H11 H 0.134718940 0.113605040 0.602067680 H12 H -0.132401170 0.132197430 0.521513230 H13 H -0.131041540 -0.218249980 0.946390090 H14 H -0.044600130 0.478011040 0.945559730 H15 H 0.052136420 -0.222684460 0.937635590 H16 H 0.136506730 0.456894180 0.936830820 H17 H 0.050808030 0.119365670 0.522927450 O1 O -0.177512950 0.384534870 0.907715160 O2 O -0.239638900 0.139845100 0.607663870 O3 O -0.238680680 -0.108133630 0.908283040 #END data_TH1_01591 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 -x,-y,-z 4 +x,-y,1/2+z _cell_length_a 21.6332 _cell_length_b 16.2774 _cell_length_c 13.4068 _cell_angle_alpha 90.0 _cell_angle_beta 119.4896 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.328356930 0.296256230 0.279938870 C2 C 0.282861990 0.021614550 0.511856360 C3 C 0.520522530 0.395991390 0.559152050 C4 C 0.304286310 0.140957990 0.285800780 C5 C 0.293440970 0.075761510 0.344737600 C6 C 0.638859250 0.429738290 0.535141960 C7 C 0.399969900 0.346534260 0.476895350 C8 C 0.584981220 0.430339530 0.658999830 C9 C 0.294239570 0.089881380 0.448940810 C10 C 0.518847220 0.380681440 0.454523070 C11 C 0.271166720 -0.067741830 0.356070200 C12 C 0.306039660 0.170118700 0.493705860 C13 C 0.271569290 0.357533140 0.267798130 C14 C 0.457432240 0.348110810 0.360394970 C15 C 0.330094110 0.323981210 0.472398140 C16 C 0.316637590 0.233824660 0.436304300 C17 C 0.173995910 0.451280530 0.171688710 C18 C 0.315700210 0.218808680 0.331731590 C19 C 0.223134440 0.396075950 0.168233340 C20 C 0.398987200 0.331452230 0.372302110 C21 C 0.122775440 0.524944950 0.279917160 C22 C 0.459957300 0.378328660 0.568672750 C23 C 0.224479620 0.426523440 0.375543790 C24 C 0.272481120 0.372627660 0.372334670 C25 C 0.174334530 0.466855940 0.275222790 C26 C 0.076279190 0.544924970 0.073728500 C27 C 0.643967500 0.445884870 0.638045450 C28 C 0.271282700 -0.058355370 0.456543690 C29 C 0.073756990 0.562624270 0.170375540 N1 N 0.578532060 0.398122820 0.445412870 N2 N 0.281832450 -0.003268620 0.300908260 N3 N 0.124590700 0.491068290 0.073101590 H1 H 0.327631960 0.284633120 0.199263440 H2 H 0.577215480 0.387121050 0.370467240 H3 H 0.303570540 0.129406890 0.205441450 H4 H 0.281286940 -0.013231750 0.226339180 H5 H 0.306346550 0.178957750 0.574088150 H6 H 0.456685860 0.336523130 0.280019620 H7 H 0.330823630 0.335585150 0.552956280 H8 H 0.222429670 0.384488930 0.087890220 H9 H 0.462943830 0.390811660 0.650356110 H10 H 0.223363260 0.439841190 0.453863270 H11 H 0.124444760 0.479832270 -0.000885100 H12 H 0.034901250 0.605521140 0.168096030 H13 H 0.262687200 -0.110584140 0.498102130 H14 H 0.692438520 0.470891490 0.707390350 H15 H 0.262647950 -0.126655960 0.313692990 H16 H 0.682108370 0.440881940 0.517973070 H17 H 0.040307560 0.572302290 -0.008417870 O1 O 0.587495390 0.444097550 0.750948640 O2 O 0.122231170 0.539364030 0.369349870 O3 O 0.283386320 0.032669910 0.602838270 #END data_TH1_01592 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,1/2-z 3 -x,1/2+y,-z 4 1/2-x,-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,1/2+z 7 +x,1/2-y,+z 8 1/2+x,+y,1/2-z _cell_length_a 23.7325 _cell_length_b 30.4487 _cell_length_c 10.3435 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.146178020 0.523850880 0.585662290 C2 C 0.244798100 0.349651310 0.600043970 C3 C 0.106618880 0.532747370 0.179447080 C4 C 0.149939550 0.446292110 0.688102170 C5 C 0.174957350 0.404290470 0.688589350 C6 C -0.000291670 0.557399890 0.094655190 C7 C 0.170573110 0.518071260 0.355886800 C8 C 0.095959750 0.535135310 0.037953830 C9 C 0.218097860 0.393832320 0.600435660 C10 C 0.063910270 0.542665100 0.269233270 C11 C 0.180849210 0.331634930 0.778762760 C12 C 0.235998400 0.425914030 0.511533430 C13 C 0.197520580 0.553742990 0.599532910 C14 C 0.074491140 0.540298270 0.403189320 C15 C 0.225836070 0.505347080 0.421707700 C16 C 0.211627930 0.466924140 0.510913870 C17 C 0.253924280 0.612021830 0.687395100 C18 C 0.168346160 0.477002000 0.599965950 C19 C 0.203590030 0.587419730 0.687295510 C20 C 0.127313720 0.528118720 0.445024770 C21 C 0.350634680 0.628084990 0.598427800 C22 C 0.160170140 0.520400890 0.225179610 C23 C 0.289917860 0.567753780 0.510723150 C24 C 0.240819350 0.543708550 0.510480970 C25 C 0.297368970 0.602368700 0.599233430 C26 C 0.309690730 0.670553910 0.776828580 C27 C 0.038882360 0.548299450 0.003275810 C28 C 0.222482480 0.319466220 0.696674000 C29 C 0.353068710 0.662983210 0.694705890 N1 N 0.011251700 0.554804020 0.223937640 N2 N 0.157420000 0.372648210 0.775944270 N3 N 0.261374120 0.646108260 0.774376940 H1 H 0.112783910 0.531606800 0.654387550 H2 H -0.019244940 0.561886760 0.288354090 H3 H 0.116674100 0.454030790 0.756538360 H4 H 0.126543350 0.380201970 0.838928000 H5 H 0.269287640 0.416834550 0.444938620 H6 H 0.041240910 0.548020690 0.471680500 H7 H 0.259176560 0.497601510 0.353079700 H8 H 0.170317270 0.595138580 0.755732370 H9 H 0.192139960 0.512976380 0.153591560 H10 H 0.324148200 0.561151720 0.444112340 H11 H 0.230232660 0.652958400 0.837371670 H12 H 0.390752660 0.682904140 0.699041610 H13 H 0.240161040 0.286764920 0.701309140 H14 H 0.028448400 0.550650730 -0.098274160 H15 H 0.163741710 0.309669310 0.851183020 H16 H -0.042901510 0.567228840 0.070751880 H17 H 0.310732210 0.696323850 0.848981050 O1 O 0.132637300 0.526604450 -0.041862350 O2 O 0.388998650 0.620187550 0.522305850 O3 O 0.282455520 0.339893210 0.523934360 #END data_TH1_01593 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,+z 3 1/4-x,1/4+y,1/4+z 4 1/4+x,1/4-y,1/4+z 5 +x,1/2+y,1/2+z 6 -x,1/2-y,1/2+z 7 1/4-x,3/4+y,3/4+z 8 1/4+x,3/4-y,3/4+z 9 1/2+x,+y,1/2+z 10 1/2-x,-y,1/2+z 11 3/4-x,1/4+y,3/4+z 12 3/4+x,1/4-y,3/4+z 13 1/2+x,1/2+y,+z 14 1/2-x,1/2-y,+z 15 3/4-x,3/4+y,1/4+z 16 3/4+x,3/4-y,1/4+z _cell_length_a 20.7216 _cell_length_b 33.5902 _cell_length_c 16.1655 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.341270620 0.430703840 0.731024440 C2 C 0.090525300 0.467904280 0.870389420 C3 C 0.435928110 0.383882050 0.947871880 C4 C 0.216768930 0.424935650 0.723612190 C5 C 0.156711240 0.434593620 0.759368220 C6 C 0.499716640 0.310835210 0.944674890 C7 C 0.373932750 0.434216420 0.876662530 C8 C 0.467520300 0.369576000 1.024930460 C9 C 0.153579000 0.457530600 0.832121980 C10 C 0.437963180 0.361230080 0.874670270 C11 C 0.040863090 0.430500710 0.756594770 C12 C 0.211309310 0.470739540 0.868843240 C13 C 0.371971390 0.471757960 0.720803670 C14 C 0.407844840 0.375089290 0.801952380 C15 C 0.336798930 0.473137150 0.865519870 C16 C 0.269968960 0.461340700 0.834034210 C17 C 0.426147690 0.525190660 0.650680350 C18 C 0.272436890 0.438287340 0.760959620 C19 C 0.399816270 0.486486880 0.649770350 C20 C 0.376340360 0.411177470 0.803565540 C21 C 0.451669580 0.589330770 0.724715690 C22 C 0.403358460 0.420643200 0.947576790 C23 C 0.395280490 0.532600200 0.794627940 C24 C 0.369559640 0.494830610 0.793855500 C25 C 0.424060480 0.548477300 0.723014230 C26 C 0.480452110 0.578316230 0.579261130 C27 C 0.499563130 0.331136330 1.017065930 C28 C 0.034475140 0.452426040 0.826432750 C29 C 0.480029850 0.602244300 0.646696650 N1 N 0.470049490 0.325064270 0.875150770 N2 N 0.099818540 0.421628750 0.723381590 N3 N 0.454506840 0.540892790 0.580301160 H1 H 0.343145030 0.412914400 0.674646630 H2 H 0.471446040 0.308905490 0.822703270 H3 H 0.218657780 0.407215700 0.667457430 H4 H 0.102173730 0.405218580 0.671328930 H5 H 0.207260300 0.488335330 0.924814890 H6 H 0.409699250 0.357379760 0.745781500 H7 H 0.334927210 0.490896970 0.921816120 H8 H 0.401679260 0.468758460 0.593625720 H9 H 0.402667800 0.437368680 1.004917470 H10 H 0.394445200 0.551275910 0.849304180 H11 H 0.455947700 0.524177940 0.528613510 H12 H 0.500955870 0.631711340 0.643916230 H13 H -0.012851300 0.458941890 0.851186250 H14 H 0.523471560 0.319082310 1.071007300 H15 H -0.000207540 0.418755490 0.723090270 H16 H 0.523261760 0.282243810 0.937649070 H17 H 0.501294890 0.587391980 0.520777830 O1 O 0.466269930 0.388884000 1.089378620 O2 O 0.450341670 0.610096240 0.787174070 O3 O 0.086783620 0.487858850 0.933820630 #END data_TH1_01594 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,+z 3 1/4-x,1/4+y,1/4+z 4 1/4+x,1/4-y,1/4+z 5 +x,1/2+y,1/2+z 6 -x,1/2-y,1/2+z 7 1/4-x,3/4+y,3/4+z 8 1/4+x,3/4-y,3/4+z 9 1/2+x,+y,1/2+z 10 1/2-x,-y,1/2+z 11 3/4-x,1/4+y,3/4+z 12 3/4+x,1/4-y,3/4+z 13 1/2+x,1/2+y,+z 14 1/2-x,1/2-y,+z 15 3/4-x,3/4+y,1/4+z 16 3/4+x,3/4-y,1/4+z _cell_length_a 18.1862 _cell_length_b 43.9121 _cell_length_c 13.7831 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.817236390 0.715956010 0.704887030 C2 C 0.847521670 0.609719920 0.951648640 C3 C 0.745915460 0.672677080 0.440144320 C4 C 0.787864940 0.688652980 0.866874510 C5 C 0.796488910 0.662418750 0.924753150 C6 C 0.621823090 0.692812700 0.340257230 C7 C 0.828665780 0.677643630 0.576298300 C8 C 0.724532080 0.656684840 0.349327420 C9 C 0.838038930 0.637504750 0.891256520 C10 C 0.704721270 0.697453860 0.475392410 C11 C 0.771493740 0.635645360 1.073349060 C12 C 0.870958190 0.639109480 0.798999850 C13 C 0.897027850 0.724439360 0.683216140 C14 C 0.725511170 0.712453140 0.561584060 C15 C 0.894303580 0.670214540 0.641287120 C16 C 0.862597810 0.664695030 0.742408920 C17 C 1.003000710 0.756841430 0.671102050 C18 C 0.820734260 0.689556610 0.776915720 C19 C 0.928167120 0.752801680 0.694553360 C20 C 0.786819460 0.702497020 0.610899690 C21 C 1.124310920 0.736278950 0.611655680 C22 C 0.808294000 0.663032450 0.492158920 C23 C 1.011966240 0.703582240 0.625809130 C24 C 0.938935230 0.699597480 0.648656670 C25 C 1.045348530 0.732293210 0.636620120 C26 C 1.108430040 0.789699410 0.659520310 C27 C 0.658997460 0.668866170 0.302440190 C28 C 0.810698600 0.610921450 1.045490620 C29 C 1.152201510 0.767065050 0.626042380 N1 N 0.643359680 0.706892880 0.424049110 N2 N 0.764143350 0.660770870 1.015564120 N3 N 1.035999620 0.785070450 0.681657870 H1 H 0.784927270 0.735130040 0.731546240 H2 H 0.613965380 0.724626470 0.449402020 H3 H 0.755685310 0.707756450 0.893400090 H4 H 0.734433810 0.678623360 1.039383910 H5 H 0.902584120 0.619550750 0.775311010 H6 H 0.693345400 0.731552880 0.588166250 H7 H 0.926558840 0.651068460 0.614665430 H8 H 0.895968110 0.771896160 0.721103530 H9 H 0.838834590 0.643894220 0.463110620 H10 H 1.046054120 0.685149470 0.599094070 H11 H 1.005594340 0.802603600 0.706341480 H12 H 1.209307040 0.771448700 0.609159190 H13 H 0.815488690 0.591385940 1.092859830 H14 H 0.640565840 0.658208620 0.236008890 H15 H 0.743772310 0.636955710 1.142780560 H16 H 0.573034400 0.702175200 0.306460270 H17 H 1.128167810 0.812707980 0.670668640 O1 O 0.759719120 0.635033980 0.317425980 O2 O 1.162153540 0.715162190 0.581458020 O3 O 0.883515590 0.587757510 0.923724040 #END data_TH1_01595 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 +z,+x,+y 3 +y,+z,+x 4 -x,-y,-z 5 -z,-x,-y 6 -y,-z,-x _cell_length_a 16.5991 _cell_length_b 16.5991 _cell_length_c 16.5991 _cell_angle_alpha 82.7336 _cell_angle_beta 82.7336 _cell_angle_gamma 82.7336 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.231980740 0.482252790 0.838992460 C2 C 0.250157910 0.147862910 0.764708600 C3 C 0.486961560 0.497173160 0.854899050 C4 C 0.196675620 0.379339250 0.747418020 C5 C 0.202407550 0.297293470 0.731315150 C6 C 0.567219800 0.624865120 0.768982680 C7 C 0.363395050 0.431623680 0.890292540 C8 C 0.574918120 0.498444230 0.863272710 C9 C 0.243722260 0.234604590 0.781088900 C10 C 0.444704380 0.558841820 0.804836760 C11 C 0.171969640 0.198163960 0.648996820 C12 C 0.279349820 0.254898480 0.847317770 C13 C 0.194728990 0.476814330 0.928239990 C14 C 0.361296560 0.557030080 0.797359460 C15 C 0.308689850 0.367523210 0.931911160 C16 C 0.273819440 0.334941750 0.863124210 C17 C 0.101125940 0.512508270 1.044157850 C18 C 0.232150520 0.397310070 0.812666940 C19 C 0.127863730 0.525549180 0.959957740 C20 C 0.321677370 0.493935930 0.839817570 C21 C 0.114416450 0.436332450 1.184022520 C22 C 0.444800840 0.433493690 0.897519410 C23 C 0.210191060 0.401847900 1.060927890 C24 C 0.236376330 0.414490550 0.978763170 C25 C 0.142050810 0.450654860 1.095142250 C26 C 0.006715770 0.549288940 1.159411500 C27 C 0.611402580 0.567524580 0.816052090 C28 C 0.210785740 0.135026170 0.694433460 C29 C 0.043295680 0.490917150 1.211770060 N1 N 0.486358460 0.621429540 0.762966610 N2 N 0.167423960 0.277138450 0.666171500 N3 N 0.034092360 0.560449170 1.078002000 H1 H 0.199827810 0.530347210 0.800038920 H2 H 0.456001550 0.665491930 0.727181110 H3 H 0.164656670 0.427263910 0.708631140 H4 H 0.137895700 0.322092600 0.630634590 H5 H 0.310730790 0.205239530 0.884465050 H6 H 0.329244920 0.604922450 0.758565730 H7 H 0.340799780 0.319501990 0.970801590 H8 H 0.095854030 0.573453140 0.921141190 H9 H 0.479063210 0.386956540 0.935553200 H10 H 0.240365430 0.354756050 1.101805640 H11 H 0.004902010 0.604672420 1.041407630 H12 H 0.020183570 0.483611580 1.275867090 H13 H 0.213332580 0.073203910 0.679280190 H14 H 0.675294100 0.571944190 0.819537500 H15 H 0.142364590 0.189819230 0.596589030 H16 H 0.593263440 0.676607190 0.733479020 H17 H -0.046168250 0.590397330 1.178895650 O1 O 0.612840440 0.445233650 0.906597340 O2 O 0.149293330 0.382734100 1.229492440 O3 O 0.285940730 0.092336320 0.807377050 #END data_TH1_01596 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 17.94 _cell_length_b 13.2525 _cell_length_c 31.0763 _cell_angle_alpha 90.0 _cell_angle_beta 115.4925 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.272295290 0.276262630 0.360818220 C2 C 0.124671290 0.069852260 0.469609120 C3 C 0.147623040 0.123774800 0.225822150 C4 C 0.197213440 0.285552050 0.415642680 C5 C 0.161904220 0.232652240 0.441671920 C6 C 0.069230590 0.230958600 0.140861900 C7 C 0.226596630 0.124099030 0.311379500 C8 C 0.105866930 0.066268450 0.180592860 C9 C 0.161719170 0.126457780 0.442286210 C10 C 0.147860090 0.229979310 0.226047610 C11 C 0.092088940 0.235321310 0.492618960 C12 C 0.197313690 0.073582890 0.416516600 C13 C 0.359236040 0.231652400 0.380952500 C14 C 0.187661210 0.283736020 0.269147120 C15 C 0.272738520 0.079970670 0.361369990 C16 C 0.231800500 0.125086690 0.391090550 C17 C 0.507437650 0.232420960 0.415075970 C18 C 0.231583790 0.231736420 0.390774370 C19 C 0.431963520 0.285394350 0.397576490 C20 C 0.226379690 0.230748790 0.311107960 C21 C 0.587798690 0.069543570 0.433953260 C22 C 0.187721710 0.071758030 0.269279340 C23 C 0.433246990 0.073426910 0.398358490 C24 C 0.359525510 0.125002180 0.381263470 C25 C 0.508589240 0.126226300 0.415585340 C26 C 0.655843310 0.234944870 0.449233420 C27 C 0.066712680 0.128918780 0.138161410 C28 C 0.089877790 0.133340660 0.494695870 C29 C 0.661275790 0.132959350 0.450717970 N1 N 0.108344690 0.280961390 0.183225410 N2 N 0.126812750 0.284481260 0.467056700 N3 N 0.581679240 0.284177830 0.432047340 H1 H 0.272105970 0.358547380 0.360585220 H2 H 0.108592340 0.356953960 0.183470040 H3 H 0.197035650 0.367513560 0.415399840 H4 H 0.127009520 0.360464670 0.466564870 H5 H 0.196176710 -0.008128540 0.417705970 H6 H 0.187488360 0.365697970 0.268932290 H7 H 0.272921390 -0.002189700 0.361599660 H8 H 0.431753080 0.367355890 0.397336440 H9 H 0.186429750 -0.009985250 0.267900380 H10 H 0.436229870 -0.008287350 0.399229870 H11 H 0.580709650 0.360162130 0.431648870 H12 H 0.720885390 0.096224720 0.464520790 H13 H 0.061955220 0.096665070 0.515234280 H14 H 0.035258610 0.091566310 0.104099780 H15 H 0.066573850 0.283723600 0.511019690 H16 H 0.040507900 0.278746390 0.109733900 H17 H 0.709734020 0.283293770 0.461525800 O1 O 0.104955760 -0.026333110 0.179654590 O2 O 0.590098570 -0.023036230 0.434682290 O3 O 0.123877250 -0.022725600 0.470577200 #END data_TH1_01597 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,+y,1/2-z 4 1/2-x,1/2-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,-y,1/2+z 8 1/2+x,1/2+y,1/2-z _cell_length_a 46.2018 _cell_length_b 25.7445 _cell_length_c 6.9366 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.342646970 0.681443110 0.801104290 C2 C 0.247012960 0.583411040 1.202213940 C3 C 0.414343450 0.607270870 1.089071280 C4 C 0.294058450 0.631422750 0.786784690 C5 C 0.271187770 0.607980350 0.889467350 C6 C 0.458962030 0.560314580 0.882195510 C7 C 0.369141630 0.654405520 1.090575380 C8 C 0.438383230 0.582439320 1.197810380 C9 C 0.271015060 0.608006470 1.092371480 C10 C 0.413959710 0.607245890 0.886180660 C11 C 0.226043960 0.561479280 0.887553730 C12 C 0.294023760 0.631788010 1.191769130 C13 C 0.342782710 0.736228270 0.885704710 C14 C 0.391056310 0.630916980 0.784551940 C15 C 0.342842600 0.682014780 1.176120100 C16 C 0.316364220 0.654684770 1.091791060 C17 C 0.342952510 0.829502880 0.883164690 C18 C 0.316272700 0.654390160 0.888035710 C19 C 0.342812520 0.781921640 0.782503940 C20 C 0.369020080 0.654109090 0.886821760 C21 C 0.343206900 0.880323750 1.193763510 C22 C 0.391514050 0.631285160 1.189524260 C23 C 0.343024120 0.783045500 1.187461980 C24 C 0.342889060 0.736569500 1.089459600 C25 C 0.343058800 0.830386000 1.086043060 C26 C 0.343126860 0.922903660 0.877269210 C27 C 0.460643380 0.558971800 1.077068310 C28 C 0.224561360 0.560149990 1.082499520 C29 C 0.343234480 0.926474860 1.072074930 N1 N 0.436455800 0.583581240 0.787720210 N2 N 0.248518890 0.584536180 0.792044090 N3 N 0.342989930 0.876152390 0.783745260 H1 H 0.342565560 0.681201290 0.643899250 H2 H 0.436137380 0.583609980 0.642547820 H3 H 0.293986270 0.631189170 0.630196580 H4 H 0.248687650 0.584560580 0.646860580 H5 H 0.293253960 0.631146050 1.347938920 H6 H 0.390966070 0.630685480 0.627964060 H7 H 0.342924930 0.682252410 1.333087480 H8 H 0.342733340 0.781667110 0.625916420 H9 H 0.392446750 0.630642320 1.345654730 H10 H 0.343110580 0.785044820 1.343556740 H11 H 0.342914050 0.875428880 0.638582980 H12 H 0.343344440 0.964047250 1.141825720 H13 H 0.206492740 0.541605310 1.153845980 H14 H 0.478731110 0.540256950 1.147582180 H15 H 0.209572250 0.544418220 0.796240220 H16 H 0.475287780 0.543096500 0.790127770 H17 H 0.343144750 0.956749750 0.784507900 O1 O 0.439106570 0.582039810 1.374696150 O2 O 0.343310080 0.881909790 1.370621610 O3 O 0.246472950 0.583013540 1.379128760 #END data_TH1_01598 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,-z _cell_length_a 21.2017 _cell_length_b 17.4828 _cell_length_c 13.0764 _cell_angle_alpha 90.0 _cell_angle_beta 41.8634 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.308919520 0.574427200 0.837835650 C2 C 0.500340890 0.862477160 0.680739240 C3 C 0.371147040 0.545062570 0.442141400 C4 C 0.426494600 0.654141740 0.803958120 C5 C 0.471651490 0.725093160 0.764952780 C6 C 0.446578920 0.408855480 0.276106020 C7 C 0.314521800 0.619491970 0.653562760 C8 C 0.390830300 0.538937690 0.306968640 C9 C 0.453151950 0.787380470 0.722100160 C10 C 0.389967900 0.483716310 0.486076230 C11 C 0.579896740 0.802637980 0.730977840 C12 C 0.388839360 0.777927210 0.718646750 C13 C 0.204803440 0.597557500 0.963474560 C14 C 0.371011450 0.490153020 0.614474270 C15 C 0.273507570 0.688658490 0.759007680 C16 C 0.344703470 0.708719760 0.756673080 C17 C 0.040979630 0.592254480 1.208749170 C18 C 0.363906950 0.646629490 0.799515570 C19 C 0.133903890 0.563896590 1.105469540 C20 C 0.333745830 0.557452870 0.696458460 C21 C -0.076903460 0.684419430 1.275561240 C22 C 0.333064950 0.613105470 0.528215530 C23 C 0.094773950 0.687224750 1.021677880 C24 C 0.185509430 0.659620520 0.920725780 C25 C 0.020813310 0.654025200 1.167611150 C26 C -0.122761710 0.585912860 1.455061740 C27 C 0.430138590 0.465629080 0.227763500 C28 C 0.565271520 0.864760900 0.688808080 C29 C -0.146915700 0.645092470 1.422704600 N1 N 0.427447580 0.416827570 0.401144090 N2 N 0.534992350 0.734562180 0.768210780 N3 N -0.031950810 0.559692680 1.352435300 H1 H 0.323767550 0.526541030 0.870873120 H2 H 0.440857940 0.373004770 0.432788080 H3 H 0.441266360 0.606428150 0.836867760 H4 H 0.548127210 0.689915830 0.798898300 H5 H 0.376135970 0.826970550 0.685163380 H6 H 0.385790060 0.442469830 0.647424460 H7 H 0.258688090 0.736470690 0.726008120 H8 H 0.148716470 0.516195890 1.138337610 H9 H 0.319373700 0.659270090 0.491427360 H10 H 0.076935180 0.734683270 0.993484860 H11 H -0.017360540 0.515498790 1.381629070 H12 H -0.219402470 0.664511470 1.506335780 H13 H 0.601883870 0.917828880 0.660012660 H14 H 0.446037160 0.457568680 0.128385460 H15 H 0.627844090 0.803248530 0.737652250 H16 H 0.475741310 0.354016830 0.218747720 H17 H -0.173783930 0.556000450 1.563727590 O1 O 0.374935490 0.591785620 0.266802110 O2 O -0.095924210 0.738212860 1.241823350 O3 O 0.485176770 0.917461150 0.643028610 #END data_TH1_01599 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 -x,-y,-z 4 +x,-y,1/2+z _cell_length_a 12.2317 _cell_length_b 9.4941 _cell_length_c 24.4094 _cell_angle_alpha 90.0 _cell_angle_beta 79.0466 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.823983320 0.368435590 0.679346270 C2 C 0.399921730 0.286794060 0.610567280 C3 C 1.046743290 0.295065660 0.522460810 C4 C 0.625798360 0.459637930 0.676020500 C5 C 0.523848290 0.436009710 0.658588440 C6 C 1.215800130 0.484902460 0.480448080 C7 C 0.891873230 0.229674430 0.594994170 C8 C 1.120478690 0.263013130 0.468112900 C9 C 0.507078460 0.312863510 0.629159410 C10 C 1.061417330 0.418283120 0.552302550 C11 C 0.338799520 0.513874350 0.653815550 C12 C 0.593596570 0.213328140 0.617311480 C13 C 0.835713710 0.234467380 0.712409660 C14 C 0.991015280 0.447604770 0.603805250 C15 C 0.795098450 0.139967350 0.625006200 C16 C 0.693156680 0.236215180 0.634290380 C17 C 0.867105450 0.095338210 0.790115130 C18 C 0.708911380 0.360321340 0.663816980 C19 C 0.858995070 0.228190670 0.765378800 C20 C 0.907514130 0.353786690 0.624541320 C21 C 0.860020320 -0.169816390 0.786852280 C22 C 0.960669510 0.201226080 0.544734270 C23 C 0.827971220 -0.019282900 0.707120460 C24 C 0.820030190 0.110289040 0.682910800 C25 C 0.851668750 -0.029125290 0.761194140 C26 C 0.898822270 -0.041945580 0.868411150 C27 C 1.206201030 0.368423690 0.449674480 C28 C 0.317286460 0.397792550 0.625394990 C29 C 0.884912740 -0.165563680 0.842898350 N1 N 1.146192350 0.510434950 0.530276790 N2 N 0.438563160 0.533788650 0.670176050 N3 N 0.890428070 0.085323980 0.843321410 H1 H 0.836093270 0.464211700 0.702123140 H2 H 1.156542130 0.598535690 0.551700460 H3 H 0.637896700 0.555025900 0.698707420 H4 H 0.450746660 0.621831620 0.691235510 H5 H 0.578074570 0.119637060 0.594584480 H6 H 1.003046290 0.542992100 0.626507290 H7 H 0.783009480 0.044341620 0.602259830 H8 H 0.871060240 0.323610880 0.788053430 H9 H 0.951560390 0.107311820 0.520746400 H10 H 0.816544170 -0.117036070 0.685961240 H11 H 0.901443790 0.174517480 0.863938570 H12 H 0.892088680 -0.264562090 0.863851020 H13 H 0.237511550 0.385094970 0.613028000 H14 H 1.262568210 0.351213250 0.410404230 H15 H 0.278452290 0.597416650 0.665205670 H16 H 1.278946630 0.564354490 0.467431880 H17 H 0.917348620 -0.036691570 0.910028530 O1 O 1.109011220 0.156167200 0.441457100 O2 O 0.846870440 -0.279549030 0.762310560 O3 O 0.383696010 0.180111780 0.584848240 #END data_TH1_01600 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,+z 3 1/4-x,1/4+y,1/4+z 4 1/4+x,1/4-y,1/4+z 5 +x,1/2+y,1/2+z 6 -x,1/2-y,1/2+z 7 1/4-x,3/4+y,3/4+z 8 1/4+x,3/4-y,3/4+z 9 1/2+x,+y,1/2+z 10 1/2-x,-y,1/2+z 11 3/4-x,1/4+y,3/4+z 12 3/4+x,1/4-y,3/4+z 13 1/2+x,1/2+y,+z 14 1/2-x,1/2-y,+z 15 3/4-x,3/4+y,1/4+z 16 3/4+x,3/4-y,1/4+z _cell_length_a 25.1343 _cell_length_b 53.3335 _cell_length_c 11.5766 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.147456390 0.124706400 0.187328200 C2 C -0.039688140 0.125002800 0.480365990 C3 C 0.109040540 0.186514400 -0.038095760 C4 C 0.106644970 0.124933670 0.392749020 C5 C 0.060207120 0.125004200 0.461081400 C6 C 0.181108610 0.225290830 -0.077887990 C7 C 0.087753840 0.147401570 0.056382990 C8 C 0.093133850 0.207223210 -0.116864760 C9 C 0.009563560 0.124931450 0.409196950 C10 C 0.159297350 0.186348800 0.015526740 C11 C 0.019446480 0.125227350 0.649023830 C12 C 0.005845320 0.124789510 0.287909690 C13 C 0.138396880 0.101768820 0.110780890 C14 C 0.173964370 0.166613440 0.090050200 C15 C 0.054323660 0.124572270 0.089302360 C16 C 0.051125410 0.124721540 0.221079900 C17 C 0.159433020 0.062681500 0.018500050 C18 C 0.101740390 0.124794010 0.274277670 C19 C 0.174055950 0.082591860 0.092071510 C20 C 0.138347280 0.147461970 0.109676150 C21 C 0.093311670 0.041472390 -0.112854970 C22 C 0.073507890 0.166678570 -0.016331110 C23 C 0.073597690 0.082234510 -0.014283900 C24 C 0.087802390 0.101683120 0.057490610 C25 C 0.109174620 0.062368210 -0.035100460 C26 C 0.181335340 0.023542950 -0.073053420 C27 C 0.133445660 0.226584920 -0.132148760 C28 C -0.030413040 0.125163170 0.604639710 C29 C 0.133672870 0.022101210 -0.127236420 N1 N 0.194180050 0.205895470 -0.006055040 N2 N 0.063741320 0.125149900 0.580460330 N3 N 0.194363620 0.043106600 -0.002156920 H1 H 0.186497170 0.124763800 0.228420510 H2 H 0.230119730 0.205738670 0.032404080 H3 H 0.145540260 0.124991590 0.433644940 H4 H 0.100018700 0.125203190 0.617400890 H5 H -0.033716720 0.124739190 0.250626090 H6 H 0.212847620 0.166662760 0.131000560 H7 H 0.015341780 0.124517010 0.048272700 H8 H 0.212941740 0.082655590 0.133009890 H9 H 0.035129200 0.167356450 -0.058935540 H10 H 0.035219130 0.081441340 -0.056846410 H11 H 0.230304370 0.043369290 0.036285280 H12 H 0.124550020 0.006378230 -0.182815820 H13 H -0.064671180 0.125228550 0.661173460 H14 H 0.124285180 0.242178900 -0.188465260 H15 H 0.027119950 0.125342910 0.741093150 H16 H 0.211547350 0.239493510 -0.088182950 H17 H 0.211809720 0.009335400 -0.082684640 O1 O 0.049494960 0.207710650 -0.164414560 O2 O 0.049683950 0.040861120 -0.160422490 O3 O -0.084204820 0.124949320 0.436763220 #END data_TH1_01601 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 3/4-y,1/4+x,1/4+z 3 -x,1/2-y,+z 4 1/4+y,1/4-x,1/4+z 5 1/2+x,1/2+y,1/2+z 6 1/4-y,3/4+x,3/4+z 7 1/2-x,-y,1/2+z 8 3/4+y,3/4-x,3/4+z 9 -x,-y,-z 10 1/4+y,3/4-x,3/4-z 11 +x,1/2+y,-z 12 3/4-y,3/4+x,3/4-z 13 1/2-x,1/2-y,1/2-z 14 3/4+y,1/4-x,1/4-z 15 1/2+x,+y,1/2-z 16 1/4-y,1/4+x,1/4-z _cell_length_a 29.587 _cell_length_b 29.587 _cell_length_c 12.3081 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.354007300 0.421064300 0.049410940 C2 C 0.508970740 0.465183350 0.317754200 C3 C 0.421272010 0.353258960 -0.215406090 C4 C 0.393007270 0.419646600 0.237764560 C5 C 0.431300030 0.430932820 0.300329090 C6 C 0.393017120 0.268593950 -0.287914160 C7 C 0.412111390 0.416139130 -0.092206220 C8 C 0.446031690 0.331872880 -0.307118540 C9 C 0.468407080 0.453108420 0.252593070 C10 C 0.384348950 0.331469940 -0.165852430 C11 C 0.469629630 0.430834870 0.472632400 C12 C 0.466808290 0.463902870 0.141309440 C13 C 0.341254250 0.466766740 0.000468080 C14 C 0.361112680 0.352067980 -0.078951140 C15 C 0.422152540 0.462044300 -0.040772970 C16 C 0.429463590 0.452912050 0.080119340 C17 C 0.292786820 0.528699090 -0.047776280 C18 C 0.392425540 0.430647100 0.129061860 C19 C 0.298904390 0.486068810 0.001272810 C20 C 0.375084420 0.393893880 -0.043164870 C21 C 0.323315320 0.596217920 -0.148838880 C22 C 0.434748810 0.395984750 -0.177016830 C23 C 0.372230010 0.530658960 -0.096375040 C24 C 0.378263400 0.489052530 -0.048547030 C25 C 0.329357320 0.551251840 -0.096863080 C26 C 0.243640110 0.590348160 -0.095302240 C27 C 0.428753970 0.287701880 -0.339099120 C28 C 0.506408440 0.452145130 0.431779870 C29 C 0.277353760 0.613819310 -0.143864040 N1 N 0.371165460 0.289424420 -0.203805910 N2 N 0.432974840 0.420343520 0.409855830 N3 N 0.250633680 0.549045520 -0.048391400 H1 H 0.325442040 0.403883800 0.087214830 H2 H 0.344736640 0.273895350 -0.168229870 H3 H 0.364547430 0.402532240 0.275387160 H4 H 0.406386790 0.404473840 0.443842060 H5 H 0.495917350 0.480968340 0.106995820 H6 H 0.332657730 0.334967510 -0.041270560 H7 H 0.450676250 0.479195560 -0.078521150 H8 H 0.270457720 0.468945330 0.038928960 H9 H 0.463293930 0.411869410 -0.216893530 H10 H 0.399687370 0.548889740 -0.134841160 H11 H 0.224514040 0.532847380 -0.013222160 H12 H 0.270744840 0.646425140 -0.180276630 H13 H 0.534887740 0.459983450 0.483547180 H14 H 0.445334950 0.270362220 -0.405398260 H15 H 0.467110970 0.420893850 0.557114710 H16 H 0.379707010 0.235812300 -0.310528960 H17 H 0.209291190 0.602876080 -0.090808990 O1 O 0.478311580 0.350319130 -0.351375310 O2 O 0.354772440 0.616416250 -0.192087080 O3 O 0.541668370 0.484506700 0.277624870 #END data_TH1_01602 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,+y,1/2-z 4 1/2-x,1/2-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,-y,1/2+z 8 1/2+x,1/2+y,1/2-z _cell_length_a 17.2488 _cell_length_b 15.6582 _cell_length_c 20.4063 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.327515100 0.872614820 0.206874920 C2 C 0.118124460 0.964541980 -0.004000250 C3 C 0.360429520 1.120069130 0.295540540 C4 C 0.199080090 0.846081240 0.144362030 C5 C 0.149681990 0.870338580 0.092550600 C6 C 0.341361670 1.144759350 0.429857650 C7 C 0.358423590 1.025372460 0.202120300 C8 C 0.372730210 1.207110470 0.322768120 C9 C 0.169750300 0.938389850 0.050801490 C10 C 0.339618850 1.051314130 0.336339930 C11 C 0.031456870 0.849541500 0.032152110 C12 C 0.239938130 0.982050830 0.061452910 C13 C 0.403991430 0.857393770 0.170970410 C14 C 0.328112970 0.969039760 0.309992420 C15 C 0.365943720 0.998625360 0.130408140 C16 C 0.288220740 0.958466660 0.111997750 C17 C 0.519473390 0.782067740 0.139677410 C18 C 0.267381100 0.890007990 0.153563660 C19 C 0.450308260 0.786109560 0.176375990 C20 C 0.337541640 0.956877670 0.243635390 C21 C 0.613773340 0.846236420 0.059175370 C22 C 0.369632810 1.105628930 0.227922450 C23 C 0.492432880 0.921775970 0.093630190 C24 C 0.424908620 0.925833810 0.129413790 C25 C 0.540973970 0.849778760 0.098113210 C26 C 0.634782480 0.705517100 0.109034120 C27 C 0.361415200 1.213560510 0.393374070 C28 C 0.047297760 0.914334370 -0.009733140 C29 C 0.658807360 0.768360410 0.068196060 N1 N 0.330601270 1.065721320 0.402863720 N2 N 0.080564160 0.827503970 0.081957820 N3 N 0.567362160 0.711300300 0.143994500 H1 H 0.311404080 0.819794240 0.238931240 H2 H 0.315709850 1.016432650 0.431965900 H3 H 0.183053250 0.793473420 0.176305190 H4 H 0.066318560 0.778834360 0.111892490 H5 H 0.253711500 1.034148560 0.028464250 H6 H 0.312064550 0.916407400 0.341904090 H7 H 0.382027060 1.051370460 0.098403360 H8 H 0.434246190 0.733509860 0.208314370 H9 H 0.385680840 1.159878390 0.197838200 H10 H 0.510616200 0.972822000 0.061204410 H11 H 0.551864920 0.662925690 0.173766060 H12 H 0.712450160 0.761891270 0.041204780 H13 H 0.007264860 0.930227600 -0.048660560 H14 H 0.369502500 1.275272230 0.416179790 H15 H -0.020847910 0.811530090 0.028656380 H16 H 0.332703630 1.148312400 0.482360840 H17 H 0.667454820 0.647217740 0.116364290 O1 O 0.390872390 1.267884570 0.288004370 O2 O 0.633541190 0.904622980 0.022679020 O3 O 0.134580390 1.023718270 -0.040919650 #END data_TH1_01603 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 15.1554 _cell_length_b 34.6238 _cell_length_c 8.6559 _cell_angle_alpha 90.0 _cell_angle_beta 134.9339 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.754592440 0.611033000 0.553799500 C2 C 0.491874860 0.618932230 -0.355784530 C3 C 1.096392960 0.668551930 0.850191280 C4 C 0.555126180 0.628824570 0.154372620 C5 C 0.494341320 0.630290010 -0.065102470 C6 C 1.192202460 0.729021300 1.145025200 C7 C 0.936326940 0.620593810 0.610983650 C8 C 1.214690590 0.687050380 0.946107190 C9 C 0.555036400 0.617528820 -0.124860690 C10 C 1.033595980 0.681116160 0.906161330 C11 C 0.312454020 0.646126520 -0.439541950 C12 C 0.677513590 0.603250270 0.037664890 C13 C 0.792974310 0.568603990 0.610212200 C14 C 0.921489070 0.663359940 0.814229800 C15 C 0.868837730 0.587272680 0.447618300 C16 C 0.736986750 0.601800000 0.251955080 C17 C 0.813775740 0.505506850 0.748188470 C18 C 0.674973950 0.614703900 0.309769770 C19 C 0.772138490 0.544048170 0.706897190 C20 C 0.874200590 0.633488300 0.668590850 C21 C 0.920042200 0.451684120 0.734331060 C22 C 1.045737420 0.637957290 0.700880290 C23 C 0.895620440 0.518047060 0.592979710 C24 C 0.855053590 0.555673680 0.552566610 C25 C 0.875711280 0.492263480 0.691586170 C26 C 0.833608170 0.442535420 0.887349040 C27 C 1.257180260 0.718342230 1.098204700 C28 C 0.365480840 0.634322990 -0.507890710 C29 C 0.893711320 0.427972410 0.837010070 N1 N 1.083670770 0.711231900 1.053139100 N2 N 0.373822980 0.644335460 -0.225394250 N3 N 0.794326450 0.480068310 0.845227780 H1 H 0.706703060 0.620994910 0.598311080 H2 H 1.038582760 0.720174840 1.092956510 H3 H 0.507460080 0.638745560 0.198780750 H4 H 0.330574670 0.653453060 -0.182265320 H5 H 0.721669730 0.593654140 -0.013628460 H6 H 0.873755160 0.673273160 0.858518040 H7 H 0.916657790 0.577328780 0.403175520 H8 H 0.724441470 0.553980900 0.751227110 H9 H 1.096325710 0.628961920 0.661180410 H10 H 0.943587550 0.506963300 0.551387420 H11 H 0.749990720 0.489606390 0.885594860 H12 H 0.923644450 0.398146710 0.872424290 H13 H 0.314497650 0.636108390 -0.678494550 H14 H 1.342764320 0.732988400 1.173592100 H15 H 0.218672070 0.657632760 -0.550121990 H16 H 1.222300580 0.752195300 1.257580040 H17 H 0.813225400 0.425364920 0.963651820 O1 O 1.270815810 0.676518990 0.899341390 O2 O 0.974257130 0.439588930 0.686250780 O3 O 0.543227370 0.607954150 -0.411151270 #END data_TH1_01604 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,+y,1/2-z 4 1/2-x,1/2-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,-y,1/2+z 8 1/2+x,1/2+y,1/2-z _cell_length_a 15.8403 _cell_length_b 10.8283 _cell_length_c 34.0417 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.851823410 0.401571770 0.113370930 C2 C 0.838296530 0.217192300 0.273197400 C3 C 0.884776860 0.058310360 0.050911110 C4 C 0.775670140 0.393533420 0.180646770 C5 C 0.774576500 0.346777790 0.219301110 C6 C 0.782184190 -0.004425440 -0.012555660 C7 C 0.922360550 0.203173720 0.101952340 C8 C 0.899725530 -0.061524230 0.030742810 C9 C 0.838778420 0.267069870 0.232498610 C10 C 0.820394690 0.138825600 0.038418870 C11 C 0.707398160 0.334772540 0.282539790 C12 C 0.904263620 0.234518340 0.206553900 C13 C 0.939322910 0.460537660 0.111304510 C14 C 0.806791110 0.252241210 0.057758060 C15 C 0.971235600 0.254386100 0.137041430 C16 C 0.905432100 0.280058590 0.168816710 C17 C 1.041875120 0.618813590 0.098485600 C18 C 0.840575140 0.360033700 0.155935110 C19 C 0.957268360 0.578352360 0.098568940 C20 C 0.857492090 0.283188790 0.089109120 C21 C 1.196565180 0.581802140 0.111257670 C22 C 0.935548430 0.092518400 0.083040520 C23 C 1.086775840 0.420269930 0.124061330 C24 C 1.004236300 0.380619840 0.124161080 C25 C 1.107111140 0.540156660 0.111213900 C26 C 1.143506360 0.778619010 0.085429420 C27 C 0.842946810 -0.085979680 -0.002036940 C28 C 0.767142340 0.257821910 0.297067420 C29 C 1.209164370 0.707682720 0.097280960 N1 N 0.770529810 0.104907990 0.006792310 N2 N 0.710203400 0.378625470 0.244896900 N3 N 1.062079020 0.736740960 0.085854780 H1 H 0.801764090 0.463266810 0.103447890 H2 H 0.724500010 0.162660880 -0.002096850 H3 H 0.725818330 0.454985690 0.170750430 H4 H 0.664327950 0.435665600 0.235390770 H5 H 0.952732230 0.172979120 0.217606350 H6 H 0.756935660 0.313723210 0.047884310 H7 H 1.021215360 0.192776370 0.146948660 H8 H 0.907391220 0.639779180 0.088684260 H9 H 0.984572060 0.028512750 0.091934950 H10 H 1.138431770 0.361973360 0.133672520 H11 H 1.015300310 0.792866110 0.076759520 H12 H 1.272891770 0.743472420 0.096592990 H13 H 0.763156560 0.224696910 0.326983390 H14 H 0.850581690 -0.171740820 -0.017930690 H15 H 0.654097560 0.365962150 0.299828570 H16 H 0.739422110 -0.020986990 -0.036820530 H17 H 1.151631900 0.872327210 0.074957100 O1 O 0.955518980 -0.132997560 0.041197850 O2 O 1.254341750 0.514596440 0.122231300 O3 O 0.893679560 0.147551490 0.285253600 #END data_TH1_01605 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,+y,1/2-z 4 1/2-x,1/2-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,-y,1/2+z 8 1/2+x,1/2+y,1/2-z _cell_length_a 11.5307 _cell_length_b 23.0055 _cell_length_c 23.4816 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.247762390 0.109053530 0.389717700 C2 C -0.198346890 0.204158890 0.455502560 C3 C 0.140448890 -0.060850870 0.332586660 C4 C 0.097581300 0.192541400 0.383718170 C5 C -0.011481980 0.214195860 0.400668260 C6 C 0.208366260 -0.104345160 0.226926090 C7 C 0.144230020 0.016756180 0.401840820 C8 C 0.100236860 -0.119783580 0.315653220 C9 C -0.083166240 0.181768440 0.437334410 C10 C 0.211262030 -0.027481660 0.296325970 C11 C -0.155070120 0.289927210 0.397123570 C12 C -0.044515310 0.127300120 0.456918790 C13 C 0.305161830 0.096542670 0.447056340 C14 C 0.248900560 0.028347850 0.312823850 C15 C 0.116906800 0.048259510 0.457516760 C16 C 0.061901970 0.106095340 0.440418320 C17 C 0.454411320 0.098983700 0.518339970 C18 C 0.133047480 0.139101590 0.403583070 C19 C 0.414098640 0.114270890 0.463663950 C20 C 0.215325150 0.049813050 0.365026170 C21 C 0.426112510 0.049727670 0.613216550 C22 C 0.107581160 -0.037726760 0.385668650 C23 C 0.273600000 0.048634910 0.537266260 C24 C 0.234113640 0.063512500 0.483916700 C25 C 0.384532040 0.066108490 0.555460130 C26 C 0.605049850 0.101961300 0.589113560 C27 C 0.140229720 -0.138656570 0.259752020 C28 C -0.228147370 0.260971500 0.432259690 C29 C 0.542283400 0.070452470 0.626850780 N1 N 0.243463140 -0.050353010 0.244112900 N2 N -0.049762420 0.267777740 0.381453580 N3 N 0.563546390 0.116112990 0.536359350 H1 H 0.302613950 0.134537070 0.361294510 H2 H 0.294137000 -0.026401140 0.218235230 H3 H 0.152243080 0.217910000 0.355405700 H4 H 0.001668540 0.290904880 0.355218470 H5 H -0.101733520 0.103405500 0.485089940 H6 H 0.303537410 0.053747100 0.284526080 H7 H 0.062133730 0.022812650 0.485893300 H8 H 0.468716070 0.139650710 0.435340500 H9 H 0.053031640 -0.064503070 0.412601580 H10 H 0.221937670 0.023365560 0.566840040 H11 H 0.613400730 0.139633120 0.509728650 H12 H 0.577543850 0.059952010 0.668273620 H13 H -0.310906890 0.279655220 0.443872380 H14 H 0.113904310 -0.181176140 0.244952640 H15 H -0.175699090 0.332170060 0.379447620 H16 H 0.238924200 -0.117620120 0.185289860 H17 H 0.691481980 0.117731610 0.598481070 O1 O 0.038437670 -0.149545760 0.346660740 O2 O 0.366507910 0.021071330 0.646197070 O3 O -0.262124200 0.176535130 0.487429910 #END data_TH1_01606 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 27.2639 _cell_length_b 10.8932 _cell_length_c 21.512 _cell_angle_alpha 90.0 _cell_angle_beta 111.5086 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.181599500 0.339526460 0.965192740 C2 C 0.066537750 0.474267430 0.688975740 C3 C 0.052042540 0.228852500 1.022188710 C4 C 0.169189880 0.320490210 0.840314210 C5 C 0.140243290 0.355416200 0.773774970 C6 C 0.052671000 0.004406400 1.084715760 C7 C 0.095193680 0.372379700 0.973422040 C8 C 0.006046120 0.196674950 1.040455220 C9 C 0.097352660 0.436771570 0.758950750 C10 C 0.095107860 0.148301790 1.035989640 C11 C 0.126284990 0.342235730 0.656914630 C12 C 0.083677600 0.482945610 0.811524880 C13 C 0.197470260 0.463971920 0.999432220 C14 C 0.138521090 0.179767530 1.018455340 C15 C 0.102486820 0.490020950 0.939123220 C16 C 0.111883160 0.448955210 0.876496760 C17 C 0.255545760 0.617374100 1.068107330 C18 C 0.154872220 0.367193190 0.890699830 C19 C 0.247524860 0.498463260 1.040275620 C20 C 0.138190780 0.290658360 0.987568420 C21 C 0.221079610 0.825367500 1.083488110 C22 C 0.052856660 0.341517320 0.990574460 C23 C 0.162408270 0.661813000 1.012495570 C24 C 0.154505380 0.545789780 0.985290550 C25 C 0.213101070 0.699740410 1.054424350 C26 C 0.314408170 0.769638380 1.137123200 C27 C 0.010046400 0.077626540 1.072874970 C28 C 0.084658870 0.420041140 0.639260840 C29 C 0.275332030 0.853234720 1.125985530 N1 N 0.094193680 0.037490390 1.067103980 N2 N 0.153600600 0.310103410 0.721930920 N3 N 0.305387660 0.654950630 1.109392940 H1 H 0.214761660 0.276435320 0.976120480 H2 H 0.125050500 -0.020005190 1.076932300 H3 H 0.202223570 0.257645990 0.851220760 H4 H 0.184302250 0.251898080 0.732652620 H5 H 0.050459510 0.545377480 0.798460100 H6 H 0.171561760 0.116952740 1.029330200 H7 H 0.069372110 0.553008890 0.928211140 H8 H 0.280547710 0.435594560 1.051153990 H9 H 0.019105230 0.401492390 0.980642260 H10 H 0.130564760 0.727367460 1.002941280 H11 H 0.335700790 0.595864240 1.119116580 H12 H 0.283727270 0.943243580 1.148658630 H13 H 0.063844990 0.443687550 0.587374630 H14 H -0.022188000 0.048848300 1.087404990 H15 H 0.140320210 0.301067710 0.620693840 H16 H 0.056344790 -0.084320080 1.108739240 H17 H 0.354941160 0.788673370 1.168537330 O1 O -0.031883130 0.265645710 1.028830070 O2 O 0.184579290 0.898508140 1.072176030 O3 O 0.029005130 0.545063420 0.675027050 #END data_TH1_01607 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 +z,+x,+y 3 +y,+z,+x 4 -x,-y,-z 5 -z,-x,-y 6 -y,-z,-x _cell_length_a 18.022 _cell_length_b 18.022 _cell_length_c 18.022 _cell_angle_alpha 99.6124 _cell_angle_beta 99.6124 _cell_angle_gamma 99.6124 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.436802460 0.753918390 0.063019400 C2 C 0.761515410 0.784406700 0.185657480 C3 C 0.397475340 0.543553140 -0.105150230 C4 C 0.547639370 0.774839590 0.180874080 C5 C 0.626973210 0.781956900 0.208484060 C6 C 0.277331300 0.421762470 -0.111273720 C7 C 0.467632130 0.671846780 -0.045840690 C8 C 0.387302920 0.472745230 -0.164653430 C9 C 0.677742410 0.776983700 0.157213670 C10 C 0.347795070 0.549430570 -0.052860590 C11 C 0.732794570 0.801066830 0.315101390 C12 C 0.648244140 0.764775290 0.077815740 C13 C 0.436139100 0.815374000 0.014032360 C14 C 0.357971180 0.616855560 0.003322420 C15 C 0.529426690 0.744501310 -0.032947550 C16 C 0.570830920 0.757812010 0.050764550 C17 C 0.398690030 0.923921990 -0.032000510 C18 C 0.520470810 0.762923230 0.102870670 C19 C 0.392551150 0.871291270 0.017495650 C20 C 0.417331770 0.677004560 0.006321120 C21 C 0.455529430 0.974677240 -0.136680290 C22 C 0.457610680 0.605995630 -0.100639860 C23 C 0.492371880 0.861712330 -0.086386020 C24 C 0.486451890 0.810293080 -0.038124090 C25 C 0.448573110 0.919495860 -0.084203380 C26 C 0.360348600 1.032697110 -0.077251500 C27 C 0.323020790 0.412392670 -0.163231670 C28 C 0.784672050 0.796846780 0.268936440 C29 C 0.407170690 1.031613300 -0.128741140 N1 N 0.288668820 0.487884910 -0.057438310 N2 N 0.656167140 0.793955650 0.286587530 N3 N 0.355653270 0.980843280 -0.029987670 H1 H 0.397974480 0.757862480 0.103248330 H2 H 0.253188900 0.492215850 -0.019966560 H3 H 0.508943530 0.778762250 0.220925130 H4 H 0.619735340 0.797490990 0.323168410 H5 H 0.688821770 0.761209410 0.039854580 H6 H 0.319309830 0.620809960 0.043405590 H7 H 0.568195440 0.740557040 -0.073115680 H8 H 0.353877260 0.875200820 0.057569790 H9 H 0.494856120 0.599666140 -0.141721340 H10 H 0.530226520 0.859838200 -0.127215660 H11 H 0.319996780 0.983903140 0.007409480 H12 H 0.409599080 1.073427520 -0.165349880 H13 H 0.844927590 0.802695850 0.293246370 H14 H 0.312569500 0.359373960 -0.205113870 H15 H 0.748915510 0.810289530 0.377082820 H16 H 0.229315240 0.377583020 -0.109334210 H17 H 0.324013470 1.074548000 -0.070530660 O1 O 0.430021620 0.466498820 -0.210746530 O2 O 0.498674910 0.971753370 -0.182612950 O3 O 0.806706220 0.780212610 0.141879190 #END data_TH1_01608 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,1/2+y,1/2-z 4 1/2-x,-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,1/2-y,1/2+z 8 1/2+x,+y,1/2-z _cell_length_a 26.8368 _cell_length_b 21.9091 _cell_length_c 11.7599 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.336982290 0.267617600 0.905848800 C2 C 0.292931150 0.520877380 1.008181570 C3 C 0.461435890 0.291583900 0.678022700 C4 C 0.321030620 0.352077520 1.055573600 C5 C 0.310300220 0.414017100 1.077021730 C6 C 0.550574850 0.228502690 0.709559660 C7 C 0.377435310 0.313458430 0.739486180 C8 C 0.502786570 0.302072740 0.596153150 C9 C 0.304257100 0.455454920 0.986607980 C10 C 0.466870030 0.250783510 0.769635470 C11 C 0.295171630 0.494822490 1.211056560 C12 C 0.309077740 0.434231290 0.874203330 C13 C 0.294495900 0.249739600 0.826069390 C14 C 0.427407590 0.241182580 0.846743460 C15 C 0.325991390 0.343283130 0.737228800 C16 C 0.319551650 0.373794940 0.853109100 C17 C 0.226309060 0.189567370 0.755943930 C18 C 0.325527680 0.332656920 0.944680340 C19 C 0.263966400 0.199592200 0.837441750 C20 C 0.383379840 0.272356210 0.831123130 C21 C 0.180361810 0.220034190 0.577821160 C22 C 0.415990760 0.322769700 0.664309160 C23 C 0.251726650 0.280975730 0.654972910 C24 C 0.288501890 0.290830860 0.734430750 C25 C 0.219942530 0.230135050 0.664285730 C26 C 0.158131110 0.128627280 0.687213830 C27 C 0.547792240 0.267062950 0.619760990 C28 C 0.288921330 0.537001980 1.128071930 C29 C 0.150025680 0.165838340 0.597120870 N1 N 0.511637260 0.220160580 0.782914250 N2 N 0.305546380 0.435039090 1.187550290 N3 N 0.194977510 0.139570620 0.764881520 H1 H 0.341591880 0.235899630 0.976533960 H2 H 0.515443390 0.190987420 0.848524660 H3 H 0.325626500 0.320469220 1.125956530 H4 H 0.309888130 0.405310130 1.252113170 H5 H 0.304216740 0.467274170 0.806497740 H6 H 0.431982220 0.209593630 0.917163830 H7 H 0.321392700 0.374954390 0.666651140 H8 H 0.268570000 0.168005330 0.907855450 H9 H 0.412991040 0.353861040 0.592932190 H10 H 0.245864830 0.311341780 0.583437700 H11 H 0.199600270 0.110602120 0.830533550 H12 H 0.120569000 0.155943360 0.537122860 H13 H 0.280743000 0.583964040 1.149408610 H14 H 0.579252890 0.272676720 0.563241610 H15 H 0.292326720 0.505940980 1.300569970 H16 H 0.583688430 0.202115980 0.728451280 H17 H 0.135981960 0.088168720 0.702946540 O1 O 0.498782700 0.337468290 0.515760190 O2 O 0.174224390 0.254866510 0.497275450 O3 O 0.287545150 0.557720180 0.930512020 #END data_TH1_01609 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 18.384 _cell_length_b 14.0233 _cell_length_c 33.1394 _cell_angle_alpha 90.0 _cell_angle_beta 42.7097 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.160537450 0.698772140 0.181698340 C2 C 0.421128120 0.608091580 0.215254960 C3 C 0.205565300 0.441749000 0.093855960 C4 C 0.179063620 0.686473710 0.251812950 C5 C 0.244909440 0.663733550 0.258196360 C6 C 0.031829990 0.340919200 0.133350400 C7 C 0.272834290 0.575750790 0.104595410 C8 C 0.227036060 0.353724370 0.061423780 C9 C 0.350936820 0.632271490 0.209064370 C10 C 0.100101910 0.473947910 0.143435990 C11 C 0.268051920 0.650483110 0.320589500 C12 C 0.390519310 0.623760610 0.153326540 C13 C 0.229273540 0.771785040 0.131285980 C14 C 0.080679820 0.557524460 0.173849530 C15 C 0.356223210 0.640766300 0.090188070 C16 C 0.326368060 0.645919480 0.147013620 C17 C 0.269901390 0.919097520 0.081089790 C18 C 0.220039620 0.677441170 0.196712730 C19 C 0.196045130 0.859966100 0.131490720 C20 C 0.166535960 0.607309090 0.154319490 C21 C 0.454618360 0.950355790 -0.022129750 C22 C 0.291638100 0.494165510 0.074964510 C23 C 0.407583330 0.798127490 0.032398540 C24 C 0.335607960 0.740317310 0.081549600 C25 C 0.376023370 0.888621810 0.031271870 C26 C 0.308831340 1.067127750 0.031635970 C27 C 0.131195790 0.306097510 0.085405980 C28 C 0.370625600 0.619862810 0.275189770 C29 C 0.411954910 1.042153180 -0.017683690 N1 N 0.015559650 0.422212890 0.161924480 N2 N 0.206169460 0.672017650 0.312995590 N3 N 0.239069650 1.008185420 0.079850910 H1 H 0.078505230 0.723083720 0.220059780 H2 H -0.059836670 0.445383480 0.197410290 H3 H 0.097347710 0.710689570 0.290012640 H4 H 0.130278210 0.694537730 0.348090800 H5 H 0.472463540 0.599344440 0.116387920 H6 H -0.001016970 0.581767500 0.212062690 H7 H 0.438128650 0.616484090 0.051885860 H8 H 0.114327050 0.884158070 0.169707310 H9 H 0.371859040 0.467498660 0.036653170 H10 H 0.489825020 0.776755330 -0.006652280 H11 H 0.163096370 1.029846460 0.115545980 H12 H 0.465197370 1.090369490 -0.055118660 H13 H 0.417535300 0.603387750 0.282619470 H14 H 0.141440650 0.241585080 0.063764630 H15 H 0.229184910 0.659671170 0.365404380 H16 H -0.040296420 0.306528170 0.151796080 H17 H 0.275710260 1.135002950 0.035752520 O1 O 0.318403030 0.324472840 0.018111630 O2 O 0.547487680 0.925062360 -0.066010230 O3 O 0.513774410 0.580512310 0.172960740 #END data_TH1_01610 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 +z,+x,+y 3 +y,+z,+x 4 -x,-y,-z 5 -z,-x,-y 6 -y,-z,-x _cell_length_a 19.0715 _cell_length_b 19.0715 _cell_length_c 19.0715 _cell_angle_alpha 113.597 _cell_angle_beta 113.597 _cell_angle_gamma 113.597 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.210958620 0.542469750 0.695598210 C2 C 0.615439750 0.741760550 0.827288800 C3 C 0.288621720 0.780149380 0.960944200 C4 C 0.329330040 0.598335280 0.658256670 C5 C 0.428765400 0.647410220 0.692983030 C6 C 0.183129470 0.848469330 0.941774330 C7 C 0.312597130 0.668050550 0.881040850 C8 C 0.319503410 0.862331440 1.055723300 C9 C 0.510258860 0.689833250 0.789852870 C10 C 0.207990690 0.737378930 0.863411410 C11 C 0.543332710 0.701753470 0.663754490 C12 C 0.491200160 0.682644220 0.851800940 C13 C 0.190770110 0.462525710 0.705678310 C14 C 0.179344590 0.659471290 0.774047920 C15 C 0.360269720 0.620265770 0.874963820 C16 C 0.394201910 0.634778860 0.818035940 C17 C 0.097796110 0.295620570 0.652627940 C18 C 0.313039010 0.592491060 0.720590990 C19 C 0.104477940 0.359334110 0.630838480 C20 C 0.231483040 0.625747590 0.783561670 C21 C 0.171822640 0.270250200 0.773205260 C22 C 0.340447560 0.744080620 0.968176610 C23 C 0.265211880 0.442437690 0.824242940 C24 C 0.271864110 0.504739500 0.803114860 C25 C 0.178006520 0.336683190 0.749342630 C26 C 0.003347420 0.127788970 0.597907010 C27 C 0.259893200 0.892810570 1.037793140 C28 C 0.624991830 0.744105940 0.755998080 C29 C 0.077680520 0.162360720 0.689260740 N1 N 0.157133050 0.773033160 0.856536800 N2 N 0.447759050 0.654624100 0.632199930 N3 N 0.012066500 0.191520680 0.579073240 H1 H 0.148369270 0.509862280 0.620410850 H2 H 0.099461690 0.742319410 0.786671410 H3 H 0.266965410 0.565848330 0.583370990 H4 H 0.389336210 0.624220640 0.562917150 H5 H 0.555556470 0.716079160 0.925962970 H6 H 0.117005860 0.626969350 0.699139490 H7 H 0.422766570 0.652831410 0.950040900 H8 H 0.042144910 0.326880290 0.555956410 H9 H 0.402163420 0.778574330 1.044366480 H10 H 0.325621100 0.471678530 0.897924560 H11 H -0.045235330 0.162303450 0.509923850 H12 H 0.068506490 0.110006170 0.701807360 H13 H 0.699658200 0.780868870 0.778768610 H14 H 0.278633740 0.952329370 1.103714930 H15 H 0.548940840 0.702734950 0.609781870 H16 H 0.138010200 0.870097640 0.926946230 H17 H -0.067099260 0.047925820 0.534658000 O1 O 0.389614420 0.900615140 1.141457440 O2 O 0.240927030 0.304596140 0.857073040 O3 O 0.687508720 0.779256150 0.911517360 #END data_TH1_01611 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 10.9831 _cell_length_b 29.4409 _cell_length_c 10.9598 _cell_angle_alpha 90.0 _cell_angle_beta 86.8737 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.766453700 0.096448220 0.264684420 C2 C 0.584416610 -0.076946850 0.447471400 C3 C 1.119561900 0.054984530 0.112447210 C4 C 0.594638690 0.036105320 0.277049430 C5 C 0.553562920 -0.006224850 0.323249360 C6 C 1.198896270 0.078035080 -0.125452740 C7 C 0.963516180 0.057958360 0.276293940 C8 C 1.242389790 0.039548660 0.065940620 C9 C 0.626767960 -0.032260930 0.398210950 C10 C 1.044443960 0.080680690 0.038592600 C11 C 0.398072400 -0.063763920 0.338882270 C12 C 0.741814640 -0.015468370 0.426546370 C13 C 0.796757350 0.121393760 0.381427700 C14 C 0.928138680 0.095143650 0.083645840 C15 C 0.903519690 0.048981730 0.403034400 C16 C 0.782056070 0.025837600 0.381533210 C17 C 0.794826540 0.182572130 0.526434940 C18 C 0.707635350 0.051646730 0.306360140 C19 C 0.758543690 0.164369760 0.415094410 C20 C 0.888992620 0.083747780 0.201177990 C21 C 0.907807380 0.176106740 0.719794320 C22 C 1.077007350 0.043873370 0.232169240 C23 C 0.906545990 0.113443560 0.565284290 C24 C 0.871228240 0.095624100 0.456644400 C25 C 0.868969080 0.157267440 0.602179430 C26 C 0.791688730 0.244264540 0.670397710 C27 C 1.275593530 0.053263830 -0.059255830 C28 C 0.463891360 -0.090462940 0.411383100 C29 C 0.862853820 0.221743760 0.747387910 N1 N 1.086568550 0.091561740 -0.079189720 N2 N 0.440399770 -0.022843190 0.295496800 N3 N 0.757998150 0.225691940 0.562975900 H1 H 0.708998300 0.116344900 0.206684070 H2 H 1.032668240 0.109951520 -0.131874420 H3 H 0.537439350 0.055934100 0.219270520 H4 H 0.388174560 -0.004158080 0.241837910 H5 H 0.795974870 -0.036326750 0.484463280 H6 H 0.870877130 0.114962750 0.025906000 H7 H 0.960891890 0.029113270 0.460939010 H8 H 0.701320870 0.184180580 0.357296690 H9 H 1.137020960 0.024056440 0.286704010 H10 H 0.963584940 0.094836600 0.625622720 H11 H 0.704950230 0.243738220 0.508635680 H12 H 0.887961310 0.237361880 0.831730400 H13 H 0.427884670 -0.122670860 0.444250990 H14 H 1.363899840 0.043074650 -0.098451260 H15 H 0.308381090 -0.073231520 0.311132230 H16 H 1.221969890 0.088538880 -0.218575270 H17 H 0.757433320 0.278182070 0.689345760 O1 O 1.309226830 0.017108430 0.128899760 O2 O 0.972463090 0.154585510 0.787083320 O3 O 0.646910040 -0.100158990 0.512942330 #END data_TH1_01612 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 35.5652 _cell_length_b 10.9008 _cell_length_c 21.6431 _cell_angle_alpha 90.0 _cell_angle_beta 135.6125 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.313291490 0.640660210 0.657065110 C2 C 0.431760750 0.500563050 0.576459310 C3 C 0.444609640 0.758205010 0.927193460 C4 C 0.326197180 0.655693770 0.553720430 C5 C 0.355996990 0.619526530 0.536378240 C6 C 0.442893550 0.984657090 0.984976680 C7 C 0.401383520 0.611422270 0.809198440 C8 C 0.491265420 0.792758060 1.021245260 C9 C 0.400038680 0.539349320 0.594065690 C10 C 0.400396130 0.837535130 0.868213380 C11 C 0.370480910 0.629054850 0.443629260 C12 C 0.414003310 0.495614850 0.669495990 C13 C 0.297536760 0.516944710 0.666340040 C14 C 0.356365800 0.803817820 0.779167940 C15 C 0.394525570 0.492384720 0.764738840 C16 C 0.384966170 0.530819620 0.686529530 C17 C 0.238828100 0.363920090 0.640019430 C18 C 0.340824320 0.611377190 0.628057680 C19 C 0.246594200 0.482035660 0.624128830 C20 C 0.357233820 0.691936860 0.750657640 C21 C 0.274717250 0.157976430 0.715384860 C22 C 0.444321490 0.644482120 0.896086300 C23 C 0.333998210 0.321084170 0.740259200 C24 C 0.341654050 0.436332600 0.724833330 C25 C 0.282416630 0.282756590 0.698110570 C26 C 0.179312640 0.212014520 0.612713460 C27 C 0.486623390 0.912704160 1.045064770 C28 C 0.413228630 0.552275200 0.496364420 C29 C 0.219469030 0.129584640 0.667747350 N1 N 0.400795020 0.949392250 0.899017280 N2 N 0.342357350 0.662438690 0.462210850 N3 N 0.188113310 0.325952510 0.598642250 H1 H 0.279240060 0.702821190 0.611930740 H2 H 0.369116540 1.006011310 0.856700710 H3 H 0.292277620 0.717612180 0.508781900 H4 H 0.310831550 0.719804650 0.421027130 H5 H 0.448114980 0.434038400 0.712597380 H6 H 0.322439340 0.865705430 0.734186820 H7 H 0.428528230 0.430325590 0.809808460 H8 H 0.212685660 0.543977950 0.579180040 H9 H 0.478957660 0.585492370 0.943142460 H10 H 0.366713050 0.256460880 0.784597730 H11 H 0.156982340 0.384177910 0.557103110 H12 H 0.211219800 0.040146550 0.677506330 H13 H 0.434661290 0.527590670 0.479871060 H14 H 0.519290020 0.943203250 1.112602670 H15 H 0.356124400 0.668357920 0.383868360 H16 H 0.438729220 1.074021280 1.001441660 H17 H 0.138029420 0.192573990 0.576764590 O1 O 0.530196520 0.724879470 1.073688730 O2 O 0.312209250 0.085888450 0.765822600 O3 O 0.470301770 0.430762820 0.625967730 #END data_TH1_01613 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 19.634 _cell_length_b 13.3303 _cell_length_c 29.3554 _cell_angle_alpha 90.0 _cell_angle_beta 59.0768 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.211040070 0.706903710 0.364963690 C2 C -0.090915540 0.915845700 0.472142400 C3 C 0.331046360 0.860437230 0.433228530 C4 C 0.057453640 0.699582630 0.420432770 C5 C -0.014756570 0.753066880 0.446037830 C6 C 0.405121770 0.755125120 0.477936240 C7 C 0.255670960 0.858875050 0.389141430 C8 C 0.371313110 0.918255250 0.456033990 C9 C -0.015138030 0.858633460 0.445285060 C10 C 0.330082590 0.754864050 0.434029840 C11 C -0.157472840 0.752192180 0.497560260 C12 C 0.057667860 0.910286510 0.418582850 C13 C 0.250857980 0.749482970 0.308706610 C14 C 0.291729110 0.700803890 0.412281600 C15 C 0.211957620 0.902015050 0.362991940 C16 C 0.128202480 0.858210870 0.393572430 C17 C 0.318489170 0.745710720 0.213467170 C18 C 0.127751200 0.752202000 0.394626060 C19 C 0.283851230 0.694585530 0.262428120 C20 C 0.255145720 0.752866390 0.390199630 C21 C 0.355756610 0.905984720 0.160421090 C22 C 0.293136660 0.911513410 0.410384680 C23 C 0.285207970 0.905261740 0.259781740 C24 C 0.251378750 0.855490740 0.307604050 C25 C 0.319400190 0.851248170 0.211814550 C26 C 0.386221950 0.740189420 0.118110790 C27 C 0.408238120 0.856594310 0.478444640 C28 C -0.162000480 0.853621700 0.498337630 C29 C 0.389072760 0.841455920 0.113743020 N1 N 0.367438180 0.704807240 0.456539230 N2 N -0.086497150 0.702440550 0.472357980 N3 N 0.352190230 0.692755750 0.166197950 H1 H 0.210655310 0.625113930 0.365792420 H2 H 0.366676110 0.629265170 0.457068940 H3 H 0.057097170 0.618113850 0.421249990 H4 H -0.086083860 0.626904710 0.472848580 H5 H 0.055356520 0.991540100 0.418736380 H6 H 0.291330470 0.619334740 0.413098300 H7 H 0.212341590 0.983681300 0.362168290 H8 H 0.283462790 0.613117460 0.263267340 H9 H 0.294943070 0.992788170 0.410386990 H10 H 0.286871440 0.986427700 0.257162210 H11 H 0.351472710 0.617244670 0.167473970 H12 H 0.416422220 0.876761270 0.075116780 H13 H -0.219067410 0.890790080 0.518627130 H14 H 0.438511510 0.894217250 0.495677020 H15 H -0.209621650 0.704728160 0.516786640 H16 H 0.432197600 0.708074050 0.494392200 H17 H 0.410649250 0.691035160 0.083891290 O1 O 0.372790200 1.010317510 0.455730720 O2 O 0.357164470 0.997965180 0.158146150 O3 O -0.092493050 1.007892150 0.471949990 #END data_TH1_01614 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 29.086 _cell_length_b 11.0707 _cell_length_c 21.9422 _cell_angle_alpha 90.0 _cell_angle_beta 128.7184 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.186201360 0.335056740 0.888346340 C2 C 0.041584270 0.586579220 0.945590290 C3 C 0.231805930 0.632804620 0.808432910 C4 C 0.162421510 0.383737510 0.981428890 C5 C 0.126299160 0.446348670 0.993140110 C6 C 0.348356100 0.678837300 0.872371010 C7 C 0.161252850 0.511126680 0.804925670 C8 C 0.244308360 0.737009830 0.778038720 C9 C 0.079969770 0.520124700 0.933914290 C10 C 0.277546510 0.558594550 0.868147250 C11 C 0.101628180 0.495779760 1.076316050 C12 C 0.070126230 0.530657180 0.862656070 C13 C 0.140753420 0.265184510 0.813315540 C14 C 0.265180710 0.460008800 0.896516130 C15 C 0.100863110 0.470853710 0.777946910 C16 C 0.105338530 0.469619650 0.851123520 C17 C 0.096639240 0.092747250 0.728503750 C18 C 0.151712740 0.395819970 0.911078520 C19 C 0.142268910 0.143505330 0.801640380 C20 C 0.207595980 0.437307430 0.864908480 C21 C 0.001836900 0.112641000 0.590886720 C22 C 0.173404660 0.607305300 0.777307410 C23 C 0.049873750 0.289212810 0.681962240 C24 C 0.094372490 0.338909880 0.753304840 C25 C 0.050196850 0.165155870 0.668253350 C26 C 0.053232090 -0.081141680 0.644553990 C27 C 0.306461190 0.753660570 0.815103570 C28 C 0.056382810 0.568120770 1.021821100 C29 C 0.007333510 -0.016621160 0.584202620 N1 N 0.334976030 0.583915060 0.898665360 N2 N 0.135888830 0.436181860 1.063210480 N3 N 0.096843010 -0.029307110 0.714840230 H1 H 0.221976460 0.278135720 0.934626800 H2 H 0.367635820 0.530696050 0.941388390 H3 H 0.198062090 0.327033440 1.027513150 H4 H 0.169065590 0.383349280 1.105508680 H5 H 0.034116490 0.588158880 0.818242610 H6 H 0.300801240 0.403286810 0.942614420 H7 H 0.065145010 0.527696500 0.731738990 H8 H 0.177912090 0.086834550 0.847749820 H9 H 0.139194720 0.666130970 0.731396300 H10 H 0.013510940 0.342498920 0.634392890 H11 H 0.130117440 -0.080947750 0.758033980 H12 H -0.026484830 -0.060251320 0.529298970 H13 H 0.030079530 0.614067080 1.033955520 H14 H 0.318453070 0.828003450 0.795569740 H15 H 0.113275310 0.480959220 1.133258290 H16 H 0.394741860 0.689780550 0.900589030 H17 H 0.058060620 -0.177223490 0.640683180 O1 O 0.205041950 0.802788750 0.726019000 O2 O -0.039030570 0.174269120 0.537607110 O3 O 0.000981690 0.651373180 0.894680720 #END data_TH1_01615 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,+y,1/2-z 4 1/2-x,1/2-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,-y,1/2+z 8 1/2+x,1/2+y,1/2-z _cell_length_a 20.6518 _cell_length_b 17.1285 _cell_length_c 20.2799 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.238975160 0.855131010 0.085364070 C2 C 0.049026860 1.101181560 0.119663700 C3 C 0.297330310 0.900811900 -0.115203630 C4 C 0.195389770 0.971431210 0.153852710 C5 C 0.148326190 1.030550330 0.160472050 C6 C 0.427490110 0.914406480 -0.149739910 C7 C 0.216047490 0.879053310 -0.031560890 C8 C 0.313930050 0.916578350 -0.185299670 C9 C 0.098925240 1.039061190 0.113202710 C10 C 0.345961500 0.892840170 -0.067048150 C11 C 0.105082110 1.139113330 0.221428930 C12 C 0.097091050 0.987680960 0.059088900 C13 C 0.196942950 0.782127940 0.079008230 C14 C 0.329663920 0.877881740 -0.000724040 C15 C 0.148171470 0.869631780 -0.002692850 C16 C 0.142985910 0.929948810 0.052546510 C17 C 0.160804250 0.651842530 0.102636120 C18 C 0.192335770 0.922033550 0.100370420 C19 C 0.203864450 0.714144900 0.114562450 C20 C 0.265356320 0.871169820 0.016310110 C21 C 0.065760080 0.593583500 0.042136210 C22 C 0.232044890 0.893648870 -0.096271050 C23 C 0.105610400 0.729097060 0.019600830 C24 C 0.147595130 0.789963800 0.031172390 C25 C 0.111453770 0.658886920 0.055141210 C26 C 0.125434620 0.521238290 0.127074660 C27 C 0.383129970 0.922693920 -0.198431300 C28 C 0.056343250 1.150456450 0.177778850 C29 C 0.076975600 0.524201080 0.082141070 N1 N 0.410166770 0.899921680 -0.085827830 N2 N 0.150016110 1.081211970 0.213664520 N3 N 0.166441070 0.582675490 0.137530890 H1 H 0.277041370 0.849054810 0.122275650 H2 H 0.444884530 0.894195350 -0.051289900 H3 H 0.233315960 0.965360050 0.190607040 H4 H 0.185408980 1.075018300 0.247425600 H5 H 0.058454250 0.995772630 0.023559100 H6 H 0.367564370 0.871825220 0.036059620 H7 H 0.110165750 0.875703100 -0.039551260 H8 H 0.241789200 0.708109740 0.151322560 H9 H 0.195761740 0.900087420 -0.134511940 H10 H 0.067123160 0.732672710 -0.016619520 H11 H 0.201788560 0.577762720 0.171491000 H12 H 0.045330860 0.474602680 0.075006050 H13 H 0.021539380 1.196792800 0.185293400 H14 H 0.398370120 0.934133760 -0.248531180 H15 H 0.111292130 1.175113870 0.264883090 H16 H 0.479095950 0.918756090 -0.158548780 H17 H 0.134508800 0.470211890 0.157241420 O1 O 0.272234270 0.923738140 -0.228009380 O2 O 0.022429900 0.598576510 0.000919870 O3 O 0.005584080 1.109566160 0.078966120 #END data_TH1_01616 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,+z 3 1/4-x,1/4+y,1/4+z 4 1/4+x,1/4-y,1/4+z 5 +x,1/2+y,1/2+z 6 -x,1/2-y,1/2+z 7 1/4-x,3/4+y,3/4+z 8 1/4+x,3/4-y,3/4+z 9 1/2+x,+y,1/2+z 10 1/2-x,-y,1/2+z 11 3/4-x,1/4+y,3/4+z 12 3/4+x,1/4-y,3/4+z 13 1/2+x,1/2+y,+z 14 1/2-x,1/2-y,+z 15 3/4-x,3/4+y,1/4+z 16 3/4+x,3/4-y,1/4+z _cell_length_a 39.9037 _cell_length_b 13.0682 _cell_length_c 21.7605 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.088321060 0.221314560 0.242257160 C2 C 0.063727760 0.552516350 0.413818620 C3 C -0.013294640 0.122811210 0.209428920 C4 C 0.097625690 0.410239730 0.273903890 C5 C 0.091066790 0.488812770 0.316650910 C6 C -0.038117370 0.098648580 0.090571700 C7 C 0.032553610 0.167313230 0.276791420 C8 C -0.048573160 0.088592770 0.201532590 C9 C 0.070817100 0.470259630 0.368425740 C10 C 0.007280830 0.142715570 0.158270940 C11 C 0.098557550 0.663318210 0.348939570 C12 C 0.057155840 0.372020260 0.377015970 C13 C 0.102374810 0.137129030 0.283587350 C14 C 0.040699490 0.175114050 0.166299660 C15 C 0.050808640 0.185045430 0.337573220 C16 C 0.063529260 0.295241550 0.335341540 C17 C 0.141047320 0.007627970 0.316764200 C18 C 0.083908610 0.314889350 0.283543530 C19 C 0.131582590 0.083334610 0.273983100 C20 C 0.052949670 0.187036500 0.225026270 C21 C 0.130714970 -0.092442390 0.413963490 C22 C -0.000057010 0.135693360 0.268867260 C23 C 0.091284050 0.043466450 0.377093740 C24 C 0.082006040 0.117380520 0.335385890 C25 C 0.120990330 -0.012789850 0.368537620 C26 C 0.180105980 -0.121745870 0.349129150 C27 C -0.059214780 0.078231300 0.137763530 C28 C 0.079315740 0.650574640 0.399640270 C29 C 0.161968350 -0.145140550 0.399829280 N1 N -0.005816720 0.129973730 0.099833730 N2 N 0.104469740 0.585573210 0.308311210 N3 N 0.170265980 -0.047863590 0.308461340 H1 H 0.104044850 0.236520010 0.202299610 H2 H 0.008950430 0.144257760 0.063294430 H3 H 0.113285540 0.425353720 0.234096000 H4 H 0.118950230 0.598678810 0.271230820 H5 H 0.041670690 0.360208140 0.417325820 H6 H 0.056370800 0.190269080 0.126512470 H7 H 0.035106450 0.169865720 0.377467820 H8 H 0.147237830 0.098494560 0.234175410 H9 H -0.016538010 0.119743250 0.307291320 H10 H 0.076394480 0.025915580 0.417404320 H11 H 0.184579100 -0.033127660 0.271383170 H12 H 0.170419490 -0.204011990 0.431137260 H13 H 0.075105010 0.713596250 0.430917990 H14 H -0.084637390 0.053583480 0.128937940 H15 H 0.110345290 0.735578050 0.337653490 H16 H -0.045572120 0.091386910 0.042907140 H17 H 0.203380850 -0.160059420 0.337871840 O1 O -0.066913610 0.070877660 0.245551680 O2 O 0.113561250 -0.111398780 0.459382680 O3 O 0.046126830 0.537869970 0.459237520 #END data_TH1_01617 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,1/2+z 3 1/2-x,1/2+y,1/2+z 4 1/2+x,1/2-y,+z _cell_length_a 10.8199 _cell_length_b 16.0539 _cell_length_c 17.6131 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.909503130 0.073879390 0.500143410 C2 C 1.076775920 0.385637790 0.630962760 C3 C 1.260823090 -0.033510960 0.438282690 C4 C 0.906329860 0.178639400 0.611950540 C5 C 0.949072170 0.254857040 0.641835990 C6 C 1.324080040 -0.195334860 0.480495230 C7 C 1.113009380 0.079232660 0.439022380 C8 C 1.383502560 -0.066519520 0.414979680 C9 C 1.031085810 0.305137560 0.600036230 C10 C 1.177920600 -0.082476790 0.480712120 C11 C 0.950789330 0.354986330 0.743389250 C12 C 1.070017000 0.278304710 0.527832720 C13 C 0.855803560 0.101161900 0.423880300 C14 C 1.061818240 -0.050542700 0.502491780 C15 C 1.061066820 0.165661830 0.421741140 C16 C 1.028400580 0.203933410 0.498575400 C17 C 0.704802310 0.111730190 0.324425910 C18 C 0.946050200 0.154032940 0.541139340 C19 C 0.740374420 0.081405750 0.396308940 C20 C 1.030614500 0.029403150 0.481622150 C21 C 0.749382310 0.193786870 0.205523440 C22 C 1.226285590 0.047959570 0.417812530 C23 C 0.903224020 0.180578430 0.311104530 C24 C 0.938102450 0.151033090 0.381249660 C25 C 0.785872540 0.161453490 0.281396950 C26 C 0.552243580 0.121478780 0.225525440 C27 C 1.408013560 -0.151567440 0.439709720 C28 C 1.029655940 0.406229090 0.706177350 C29 C 0.625710470 0.169548890 0.181288950 N1 N 1.212168810 -0.162628740 0.500775660 N2 N 0.910943790 0.281416350 0.712883230 N3 N 0.589379640 0.093004330 0.295040870 H1 H 0.845972750 0.035402910 0.533010970 H2 H 1.152704980 -0.197555690 0.531134840 H3 H 0.843051340 0.140293830 0.644671180 H4 H 0.852263860 0.245338120 0.742694570 H5 H 1.133185560 0.318422740 0.497094130 H6 H 0.998507490 -0.088845400 0.535230700 H7 H 1.124508970 0.204077220 0.388926170 H8 H 0.677118690 0.043074180 0.429059800 H9 H 1.292170360 0.084055970 0.385144220 H10 H 0.963481050 0.218988570 0.276580670 H11 H 0.531520600 0.057414870 0.325926540 H12 H 0.593669610 0.191103050 0.126541110 H13 H 1.059496150 0.464037720 0.731836080 H14 H 1.495783020 -0.179185140 0.424547700 H15 H 0.914798390 0.369237340 0.799286670 H16 H 1.340641460 -0.258574300 0.499366700 H17 H 0.460114490 0.102844090 0.208482750 O1 O 1.457081470 -0.024798230 0.377996460 O2 O 0.818757030 0.237209520 0.167128020 O3 O 1.148337030 0.430343490 0.595410100 #END data_TH1_01618 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 16.0688 _cell_length_b 13.6806 _cell_length_c 12.1644 _cell_angle_alpha 90.0 _cell_angle_beta 101.027 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.729145870 0.112436690 0.807386240 C2 C 0.800269150 -0.113235840 0.432447080 C3 C 0.910670720 -0.016469930 1.075394260 C4 C 0.763689230 0.108099960 0.608026840 C5 C 0.780755060 0.050712590 0.518634360 C6 C 1.021472010 0.098588890 1.226385640 C7 C 0.797262730 -0.027788570 0.913914130 C8 C 0.971583720 -0.065854810 1.165759010 C9 C 0.782351070 -0.051957390 0.526176130 C10 C 0.908579210 0.086061920 1.065719830 C11 C 0.812991850 0.040921770 0.333862110 C12 C 0.766662910 -0.096749270 0.624346550 C13 C 0.644810070 0.069803190 0.825001850 C14 C 0.850542260 0.132115840 0.979709680 C15 C 0.731738590 -0.077199540 0.823429850 C16 C 0.749998940 -0.040856230 0.711679200 C17 C 0.499876550 0.071341720 0.848836590 C18 C 0.748578480 0.062181330 0.703022920 C19 C 0.572863260 0.122114060 0.832354260 C20 C 0.795818500 0.075241030 0.905142330 C21 C 0.423805010 -0.085583270 0.875047870 C22 C 0.853948310 -0.072611060 0.997917710 C23 C 0.574875540 -0.082661960 0.849806680 C24 C 0.646171190 -0.033230530 0.833726630 C25 C 0.500387110 -0.031247430 0.857660930 C26 C 0.354721270 0.074578800 0.872584650 C27 C 1.026771580 0.000415510 1.240369860 C28 C 0.815463070 -0.058035050 0.335721710 C29 C 0.350981280 -0.023920710 0.881759100 N1 N 0.964479630 0.141117380 1.142086270 N2 N 0.796237570 0.094586770 0.421930810 N3 N 0.426482880 0.121743960 0.856609660 H1 H 0.728062940 0.191931520 0.800662580 H2 H 0.962871720 0.214470770 1.135007570 H3 H 0.762607120 0.187284940 0.601365520 H4 H 0.795068700 0.168060720 0.416718450 H5 H 0.768355710 -0.175923350 0.627544130 H6 H 0.849440890 0.211296450 0.972979660 H7 H 0.732826720 -0.156573960 0.830146400 H8 H 0.571807540 0.201297050 0.825660990 H9 H 0.857153140 -0.151363530 1.007641030 H10 H 0.573219860 -0.161589990 0.856943610 H11 H 0.426260210 0.195147750 0.850273450 H12 H 0.293261100 -0.059088760 0.894378710 H13 H 0.828897340 -0.098428190 0.264697570 H14 H 1.072552150 -0.031025410 1.307896530 H15 H 0.824101180 0.083182540 0.262759500 H16 H 1.061926830 0.148969710 1.280962060 H17 H 0.301281030 0.121579420 0.877355450 O1 O 0.974407370 -0.155154190 1.175578860 O2 O 0.422990080 -0.175010450 0.882984560 O3 O 0.801968730 -0.202848010 0.437424820 #END data_TH1_01619 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,+y,1/2-z 4 1/2-x,1/2-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,-y,1/2+z 8 1/2+x,1/2+y,1/2-z _cell_length_a 31.384 _cell_length_b 13.9922 _cell_length_c 13.8609 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.121140240 0.303211900 0.932267100 C2 C 0.169649500 0.011843990 1.208831620 C3 C 0.194930050 0.540294570 1.040283160 C4 C 0.149236180 0.132478190 0.966345830 C5 C 0.160734080 0.063500070 1.035784430 C6 C 0.247296050 0.647536150 0.919179820 C7 C 0.145357580 0.409929700 1.061475420 C8 C 0.219457710 0.621063870 1.082441450 C9 C 0.157619440 0.084016670 1.134943690 C10 C 0.197901210 0.518006140 0.941492090 C11 C 0.186688670 -0.093954850 1.073012890 C12 C 0.142846510 0.174506210 1.164000820 C13 C 0.075752260 0.328175950 0.963097480 C14 C 0.174492630 0.441263240 0.902285900 C15 C 0.115093540 0.342922920 1.115103430 C16 C 0.131612050 0.241918220 1.096330640 C17 C 0.000664060 0.355269940 0.944073210 C18 C 0.134888250 0.220393900 0.996978510 C19 C 0.040486680 0.330696480 0.904040390 C20 C 0.148627570 0.388309310 0.962144010 C21 C -0.044895220 0.402928980 1.085903470 C22 C 0.168226770 0.484860400 1.099614260 C23 C 0.033549070 0.373724920 1.101378620 C24 C 0.072442290 0.349760920 1.062430910 C25 C -0.003069470 0.376919450 1.042876090 C26 C -0.074474230 0.382066380 0.923384040 C27 C 0.245879630 0.672735090 1.013472320 C28 C 0.184450840 -0.078828990 1.169395600 C29 C -0.080252410 0.403655140 1.017735880 N1 N 0.224207490 0.572685310 0.883284150 N2 N 0.175292390 -0.025604450 1.007406280 N3 N -0.035426960 0.358482110 0.886675930 H1 H 0.123676900 0.286566480 0.855622920 H2 H 0.226284660 0.556611140 0.812616780 H3 H 0.151759290 0.115928580 0.889995250 H4 H 0.177497850 -0.040128240 0.936417570 H5 H 0.140819870 0.188077010 1.240860530 H6 H 0.177009450 0.424656690 0.825946790 H7 H 0.112564050 0.359545400 1.191631780 H8 H 0.043024880 0.314118660 0.827698610 H9 H 0.166637000 0.503853270 1.175348010 H10 H 0.029614020 0.390776470 1.177144490 H11 H -0.032681680 0.342965720 0.815998350 H12 H -0.111552080 0.422047110 1.044595380 H13 H 0.193701150 -0.134345740 1.219486560 H14 H 0.264529610 0.732324430 1.039681070 H15 H 0.197596470 -0.160837830 1.042378590 H16 H 0.266732410 0.685065440 0.866882920 H17 H -0.100352050 0.382226390 0.871675770 O1 O 0.217306330 0.641613580 1.168397360 O2 O -0.048804990 0.422070020 1.171872850 O3 O 0.167172880 0.028370630 1.295622720 #END data_TH1_01620 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,-z _cell_length_a 21.5121 _cell_length_b 17.1194 _cell_length_c 11.059 _cell_angle_alpha 90.0 _cell_angle_beta 125.4187 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.407885500 0.999376810 0.615677370 C2 C 0.586210320 1.282807160 0.867627310 C3 C 0.192591980 1.098421640 0.262647270 C4 C 0.530487730 1.077423130 0.704139220 C5 C 0.572142370 1.147252890 0.765609040 C6 C 0.115269190 1.043687240 -0.027819670 C7 C 0.301461880 1.091159240 0.518761200 C8 C 0.118615710 1.135291850 0.146533860 C9 C 0.542800360 1.208898050 0.802730990 C10 C 0.223293560 1.037207140 0.227619090 C11 C 0.684382600 1.223244910 0.849795000 C12 C 0.471154210 1.199942900 0.777640600 C13 C 0.393381780 0.975586070 0.730462000 C14 C 0.293483450 1.002665300 0.338621750 C15 C 0.352377800 1.112444910 0.683311070 C16 C 0.430417790 1.131832260 0.717650090 C17 C 0.390339520 0.890675010 0.899805170 C18 C 0.460539840 1.070373810 0.680876800 C19 C 0.406977920 0.903109910 0.795316810 C20 C 0.331657220 1.029726040 0.482097620 C21 C 0.342521500 0.938903580 1.047472220 C22 C 0.232946650 1.124800340 0.410277370 C23 C 0.347021180 1.024749160 0.869274780 C24 C 0.363221980 1.036991000 0.767264670 C25 C 0.360291100 0.951326100 0.937440970 C26 C 0.387774340 0.804629210 1.068759480 C27 C 0.082612530 1.102704890 -0.001602190 C28 C 0.659456830 1.284703850 0.887929760 C29 C 0.358820350 0.860409940 1.109852830 N1 N 0.183450950 1.011373920 0.082236990 N2 N 0.642656540 1.156241850 0.790394420 N3 N 0.403331630 0.818478620 0.967057350 H1 H 0.431152710 0.951980640 0.587319360 H2 H 0.205524330 0.967565400 0.057423390 H3 H 0.553641600 1.030199560 0.675872400 H4 H 0.663539600 1.112059530 0.763741700 H5 H 0.450150140 1.248475200 0.807393860 H6 H 0.316681410 0.955453790 0.310426580 H7 H 0.329143360 1.159772060 0.711615320 H8 H 0.430149460 0.855910740 0.767038030 H9 H 0.207782460 1.172013260 0.433629650 H10 H 0.323847980 1.070221770 0.900625920 H11 H 0.424834270 0.775164340 0.939960400 H12 H 0.347111460 0.847638620 1.190616260 H13 H 0.693800250 1.336928770 0.934693360 H14 H 0.028611140 1.127046920 -0.091053230 H15 H 0.738631180 1.223575590 0.864072660 H16 H 0.089380000 1.018727990 -0.137107150 H17 H 0.400249250 0.745998810 1.113885090 O1 O 0.090911430 1.188741070 0.174842910 O2 O 0.316274940 0.991032620 1.081732890 O3 O 0.561593060 1.337234180 0.900688650 #END data_TH1_01621 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 3/4-y,1/4+x,1/4+z 3 -x,1/2-y,+z 4 1/4+y,1/4-x,1/4+z 5 1/2+x,1/2+y,1/2+z 6 1/4-y,3/4+x,3/4+z 7 1/2-x,-y,1/2+z 8 3/4+y,3/4-x,3/4+z 9 -x,-y,-z 10 1/4+y,3/4-x,3/4-z 11 +x,1/2+y,-z 12 3/4-y,3/4+x,3/4-z 13 1/2-x,1/2-y,1/2-z 14 3/4+y,1/4-x,1/4-z 15 1/2+x,+y,1/2-z 16 1/4-y,1/4+x,1/4-z _cell_length_a 22.9023 _cell_length_b 22.9023 _cell_length_c 21.9059 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.450088450 0.441561130 0.182637850 C2 C 0.472498260 0.655063530 0.323053220 C3 C 0.367741620 0.509728680 0.020500710 C4 C 0.514902760 0.512025810 0.245559370 C5 C 0.518609110 0.564266270 0.279397710 C6 C 0.411293370 0.485225330 -0.095529180 C7 C 0.374714090 0.498488490 0.129891200 C8 C 0.337132140 0.534686040 -0.033379300 C9 C 0.469120540 0.599880150 0.287458130 C10 C 0.417624520 0.474466370 0.013475790 C11 C 0.576058280 0.631752590 0.338277590 C12 C 0.415738530 0.582648480 0.261239370 C13 C 0.400242590 0.409855310 0.215020540 C14 C 0.446298370 0.451022410 0.064890990 C15 C 0.357975440 0.506616600 0.196859470 C16 C 0.412040020 0.531677700 0.228196690 C17 C 0.351250790 0.330248330 0.264686920 C18 C 0.462068220 0.496308610 0.220450880 C19 C 0.401203160 0.353039050 0.235568440 C20 C 0.424764350 0.463140160 0.122200280 C21 C 0.248179950 0.341398810 0.303325300 C22 C 0.346783110 0.521330600 0.079656680 C23 C 0.301466590 0.422859160 0.251196840 C24 C 0.350179150 0.445175470 0.222763780 C25 C 0.301114140 0.364955780 0.272687890 C26 C 0.303009030 0.249944050 0.314284850 C27 C 0.363167440 0.519426410 -0.091956030 C28 C 0.530171700 0.667946140 0.347742320 C29 C 0.253418420 0.280958880 0.323419190 N1 N 0.438148980 0.463126740 -0.044797030 N2 N 0.571086310 0.581343860 0.305241080 N3 N 0.350774260 0.273278980 0.285877990 H1 H 0.488702560 0.414291630 0.176673920 H2 H 0.473847860 0.437883920 -0.049716990 H3 H 0.553355090 0.484851550 0.239606210 H4 H 0.606441560 0.555796200 0.299412740 H5 H 0.378455590 0.611021440 0.268271710 H6 H 0.484762460 0.423857790 0.058972530 H7 H 0.319420990 0.533847450 0.202810400 H8 H 0.439671440 0.325887030 0.229617030 H9 H 0.308291830 0.548626030 0.083522220 H10 H 0.262187750 0.448441500 0.258052710 H11 H 0.386696250 0.248522880 0.280103700 H12 H 0.216353920 0.261257970 0.346042950 H13 H 0.535502530 0.707526770 0.374090410 H14 H 0.342916050 0.536252190 -0.132942960 H15 H 0.619220020 0.640590030 0.356260590 H16 H 0.431250600 0.473424220 -0.138627240 H17 H 0.307712390 0.205004400 0.328891610 O1 O 0.293588120 0.565541130 -0.028203670 O2 O 0.204032980 0.370956450 0.310718730 O3 O 0.429850220 0.686717030 0.330579510 #END data_TH1_01622 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,-y,1/2-z 3 -x,1/2+y,1/2-z 4 1/2-x,1/2-y,+z 5 -x,-y,-z 6 1/2-x,+y,1/2+z 7 +x,1/2-y,1/2+z 8 1/2+x,1/2+y,-z _cell_length_a 36.5573 _cell_length_b 11.8297 _cell_length_c 11.8305 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.871929260 0.922014280 0.364745380 C2 C 0.819052740 0.471669590 0.260676190 C3 C 0.897639960 1.038489090 0.028469790 C4 C 0.821647140 0.769127740 0.385055080 C5 C 0.809724890 0.659075850 0.357892510 C6 C 0.871970500 1.245315340 -0.051870670 C7 C 0.901184390 0.901360080 0.179338430 C8 C 0.907582610 1.073305010 -0.088332710 C9 C 0.831339060 0.587889290 0.289873710 C10 C 0.875767560 1.107925840 0.097500700 C11 C 0.764210710 0.513059260 0.372884620 C12 C 0.865095650 0.628050260 0.249186060 C13 C 0.909538560 0.898986290 0.416101920 C14 C 0.866512370 1.074071230 0.208137460 C15 C 0.912390600 0.792116390 0.238856470 C16 C 0.876775010 0.735437740 0.275606540 C17 C 0.957879230 0.910623190 0.553042390 C18 C 0.854806590 0.806062530 0.344001550 C19 C 0.922300140 0.940019050 0.517639670 C20 C 0.879201170 0.971889890 0.247784950 C21 C 1.017630420 0.808844190 0.522231510 C22 C 0.910191440 0.934542780 0.071378540 C23 C 0.966255750 0.799806420 0.382439510 C24 C 0.931538120 0.828413280 0.347748170 C25 C 0.980067050 0.840414500 0.485776570 C26 C 1.005929110 0.923456460 0.691289750 C27 C 0.892881390 1.182590190 -0.122566830 C28 C 0.783656580 0.440386820 0.307954840 C29 C 1.028653630 0.856357260 0.630672440 N1 N 0.863455030 1.210171350 0.055039770 N2 N 0.776513750 0.619330160 0.397788310 N3 N 0.971545930 0.950468010 0.654690220 H1 H 0.854967180 0.976468570 0.417513190 H2 H 0.847808630 1.259722370 0.104580930 H3 H 0.804759590 0.823397050 0.437610240 H4 H 0.761091760 0.670412560 0.446438210 H5 H 0.881089140 0.571189900 0.197027410 H6 H 0.849617480 1.128284050 0.260728530 H7 H 0.929325520 0.737747280 0.186160970 H8 H 0.905398500 0.994263970 0.570176710 H9 H 0.926976530 0.883035680 0.016126380 H10 H 0.984016010 0.745947110 0.332606600 H11 H 0.955622640 1.000693740 0.702685580 H12 H 1.055707960 0.836532830 0.661909800 H13 H 0.773180260 0.356843380 0.289754110 H14 H 0.899138270 1.212717780 -0.206687390 H15 H 0.737872160 0.491322280 0.408751570 H16 H 0.860809410 1.326688870 -0.075803920 H17 H 1.013636260 0.959518940 0.772007340 O1 O 0.926614210 1.013941260 -0.149841010 O2 O 1.037402140 0.747762590 0.464767200 O3 O 0.837497620 0.408333640 0.201465470 #END data_TH1_01623 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,+y,1/2-z 4 1/2-x,1/2-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,-y,1/2+z 8 1/2+x,1/2+y,1/2-z _cell_length_a 11.9057 _cell_length_b 22.0134 _cell_length_c 23.522 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.746662450 0.611595570 0.885517050 C2 C 1.184495290 0.692948040 0.962208410 C3 C 0.608360110 0.549783130 1.044850380 C4 C 0.898419310 0.695798730 0.889165280 C5 C 1.005316490 0.713929420 0.908604090 C6 C 0.397154520 0.587527320 1.081836820 C7 C 0.754885690 0.552623490 0.973879110 C8 C 0.565936500 0.526642150 1.100225900 C9 C 1.071635660 0.674332840 0.941474940 C10 C 0.543839750 0.589864440 1.011579730 C11 C 1.150006100 0.789953560 0.913869280 C12 C 1.029790490 0.616251640 0.954740320 C13 C 0.773960760 0.552454790 0.854475140 C14 C 0.584896530 0.611515410 0.959131520 C15 C 0.867579120 0.537554160 0.946212380 C16 C 0.925476540 0.598479510 0.935806670 C17 C 0.773129050 0.480517480 0.777729420 C18 C 0.859732010 0.638682670 0.902826920 C19 C 0.740680950 0.537223690 0.800250020 C20 C 0.689238540 0.592854090 0.940879510 C21 C 0.873268850 0.380095190 0.786797140 C22 C 0.714675810 0.531536340 1.025057120 C23 C 0.871253650 0.456877760 0.865376490 C24 C 0.839657570 0.512202570 0.887427280 C25 C 0.838545190 0.440017000 0.810094700 C26 C 0.771195960 0.409135410 0.700337550 C27 C 0.454883850 0.548937220 1.115859240 C28 C 1.217962230 0.754115000 0.945611990 C29 C 0.834006900 0.368131140 0.729186870 N1 N 0.439246670 0.607742600 1.031170390 N2 N 1.046707700 0.771064410 0.895628410 N3 N 0.741055760 0.463798340 0.723341370 H1 H 0.695972770 0.642634590 0.860076030 H2 H 0.393222690 0.636423960 1.007294750 H3 H 0.847899880 0.726702470 0.863824560 H4 H 0.999109040 0.799323830 0.872105660 H5 H 1.082884510 0.586847150 0.980123720 H6 H 0.534435420 0.642433350 0.933776090 H7 H 0.918188800 0.506564120 0.971618800 H8 H 0.690184080 0.568149670 0.774921530 H9 H 0.762266880 0.500646340 1.051662020 H10 H 0.921577390 0.424689680 0.889199880 H11 H 0.694248610 0.492847870 0.700258770 H12 H 0.856476010 0.325259980 0.709818900 H13 H 1.299245930 0.770371920 0.959398490 H14 H 0.419300700 0.533763060 1.155710840 H15 H 1.173429930 0.835507710 0.901122560 H16 H 0.314568570 0.604572140 1.092736120 H17 H 0.741269540 0.401052120 0.657513480 O1 O 0.620931030 0.491683480 1.129857750 O2 O 0.930265780 0.344147340 0.814349970 O3 O 1.243573250 0.659090660 0.990932730 #END data_TH1_01624 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,+y,1/2-z 4 1/2-x,1/2-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,-y,1/2+z 8 1/2+x,1/2+y,1/2-z _cell_length_a 30.7548 _cell_length_b 14.9773 _cell_length_c 12.7344 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.354200020 0.213652580 0.256141580 C2 C 0.187562470 0.306042990 0.439538630 C3 C 0.416137420 0.093256210 0.525079030 C4 C 0.270100920 0.208717890 0.247382200 C5 C 0.230230400 0.232413980 0.294404010 C6 C 0.455507250 -0.074036270 0.512373790 C7 C 0.376694910 0.212947950 0.440907960 C8 C 0.436884450 0.055819290 0.620924540 C9 C 0.229408860 0.280673970 0.389222560 C10 C 0.416233300 0.045721800 0.429734890 C11 C 0.152048310 0.230489210 0.291623040 C12 C 0.268995520 0.305044030 0.436652750 C13 C 0.376840370 0.304130640 0.247359500 C14 C 0.396466660 0.081872330 0.339330770 C15 C 0.353570410 0.302856560 0.431416780 C16 C 0.307939850 0.281971160 0.390874720 C17 C 0.415745320 0.423576920 0.163717020 C18 C 0.308307840 0.233505930 0.295643310 C19 C 0.396134490 0.338593530 0.158594400 C20 C 0.377022940 0.164519660 0.345650330 C21 C 0.436220620 0.562255870 0.264379380 C22 C 0.396005070 0.177561420 0.529062900 C23 C 0.395665120 0.435572420 0.347415700 C24 C 0.376511090 0.352636650 0.342563570 C25 C 0.415643230 0.472574370 0.258030640 C26 C 0.454718520 0.542386150 0.078396000 C27 C 0.456561420 -0.031843370 0.606413230 C28 C 0.148979330 0.276815800 0.382665970 C29 C 0.455756940 0.592938040 0.166550110 N1 N 0.436069740 -0.037229400 0.426056300 N2 N 0.191221130 0.208505760 0.247923720 N3 N 0.435434520 0.460157350 0.075882850 H1 H 0.354463820 0.176255050 0.182669480 H2 H 0.436100470 -0.071124340 0.357752500 H3 H 0.270378330 0.171465000 0.174200450 H4 H 0.191885790 0.173971410 0.180083380 H5 H 0.267257650 0.342159880 0.509610760 H6 H 0.396721370 0.044645590 0.266130060 H7 H 0.353306790 0.340191270 0.504782190 H8 H 0.396394110 0.301322810 0.085424820 H9 H 0.396488490 0.212461140 0.603627650 H10 H 0.396139970 0.474966850 0.418816100 H11 H 0.435469770 0.424980650 0.008481470 H12 H 0.471270910 0.657742480 0.166036030 H13 H 0.117499400 0.293192210 0.415258790 H14 H 0.472192440 -0.062725580 0.673263860 H15 H 0.123753910 0.208228010 0.248262620 H16 H 0.469946160 -0.139168990 0.500091490 H17 H 0.469053460 0.564058460 0.005000980 O1 O 0.437133460 0.096214250 0.704792330 O2 O 0.436483800 0.606007880 0.345883880 O3 O 0.186163750 0.348084150 0.522212870 #END data_TH1_01625 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 -x,-y,-z 4 +x,-y,1/2+z _cell_length_a 22.6576 _cell_length_b 16.2886 _cell_length_c 13.3859 _cell_angle_alpha 90.0 _cell_angle_beta 55.3568 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.326825380 0.205668550 0.086559250 C2 C 0.282395380 0.476182230 0.404127930 C3 C 0.171165120 0.033968810 0.351298170 C4 C 0.302979300 0.360535300 0.138124760 C5 C 0.292387120 0.424690650 0.217478920 C6 C 0.071496990 -0.041814340 0.322308960 C7 C 0.270621170 0.127490480 0.276259050 C8 C 0.119077740 -0.024589500 0.446160650 C9 C 0.293493430 0.409021710 0.319807560 C10 C 0.170531520 0.051094670 0.248850020 C11 C 0.270248660 0.567687950 0.271174990 C12 C 0.305331350 0.328283350 0.341999820 C13 C 0.398202260 0.169718800 0.052963620 C14 C 0.220182980 0.106721380 0.159447520 C15 C 0.329113510 0.175083170 0.275073540 C16 C 0.315676640 0.265590710 0.264651910 C17 C 0.519107980 0.120309330 -0.078224240 C18 C 0.314441710 0.282161370 0.162208480 C19 C 0.457011360 0.153748000 -0.062771090 C20 C 0.269409280 0.144140690 0.173812300 C21 C 0.586270730 0.068196920 0.007788750 C22 C 0.222121830 0.073178030 0.363422800 C23 C 0.460139300 0.120452640 0.140089060 C24 C 0.399485150 0.153084700 0.155345210 C25 C 0.521090250 0.103459400 0.022960030 C26 C 0.640158270 0.071087870 -0.211280310 C27 C 0.069220080 -0.060984140 0.422906970 C28 C 0.270668550 0.556798850 0.371081770 C29 C 0.645591420 0.053458360 -0.117914770 N1 N 0.120319920 0.012416620 0.237169200 N2 N 0.280708340 0.504203710 0.195889290 N3 N 0.579168860 0.103514390 -0.193380870 H1 H 0.325862860 0.218489410 0.007538040 H2 H 0.119964170 0.024760880 0.163790680 H3 H 0.302022480 0.373278640 0.059405490 H4 H 0.279934400 0.515274130 0.122620460 H5 H 0.305862820 0.318241790 0.421538950 H6 H 0.219244170 0.119510960 0.080721420 H7 H 0.330068720 0.162280980 0.353980840 H8 H 0.456033280 0.166520630 -0.141462450 H9 H 0.221210420 0.058677350 0.443324990 H10 H 0.463373550 0.106780300 0.216102620 H11 H 0.577631460 0.115618650 -0.265651920 H12 H 0.694581910 0.027828070 -0.135030960 H13 H 0.262224090 0.608272730 0.428874210 H14 H 0.029936760 -0.104130050 0.488621850 H15 H 0.261635160 0.627106920 0.245165670 H16 H 0.034906090 -0.068223800 0.303490290 H17 H 0.683648520 0.060564360 -0.305244140 O1 O 0.118754180 -0.040317330 0.536151900 O2 O 0.589049180 0.053050270 0.094860860 O3 O 0.283144260 0.463762590 0.493847830 #END data_TH1_01626 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 3/4-y,1/4+x,1/4+z 3 -x,1/2-y,+z 4 1/4+y,1/4-x,1/4+z 5 1/2+x,1/2+y,1/2+z 6 1/4-y,3/4+x,3/4+z 7 1/2-x,-y,1/2+z 8 3/4+y,3/4-x,3/4+z 9 -x,-y,-z 10 1/4+y,3/4-x,3/4-z 11 +x,1/2+y,-z 12 3/4-y,3/4+x,3/4-z 13 1/2-x,1/2-y,1/2-z 14 3/4+y,1/4-x,1/4-z 15 1/2+x,+y,1/2-z 16 1/4-y,1/4+x,1/4-z _cell_length_a 25.0323 _cell_length_b 25.0323 _cell_length_c 15.4427 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.279397370 -0.128489880 0.540715050 C2 C 0.335426960 -0.293276080 0.292849920 C3 C 0.167796860 -0.216019910 0.699386580 C4 C 0.352379690 -0.182571020 0.460424760 C5 C 0.364401400 -0.222902010 0.399737250 C6 C 0.177286410 -0.218393440 0.879195930 C7 C 0.200729810 -0.185542630 0.560919090 C8 C 0.127881560 -0.247001110 0.750022310 C9 C 0.323236650 -0.250671310 0.356977940 C10 C 0.209565520 -0.188386770 0.740817510 C11 C 0.429897750 -0.274730730 0.322780210 C12 C 0.269772330 -0.237644630 0.375615010 C13 C 0.243328850 -0.091589330 0.487897250 C14 C 0.247187980 -0.159127720 0.692155720 C15 C 0.202574830 -0.179226310 0.462572210 C16 C 0.257964000 -0.198294880 0.434829400 C17 C 0.211854010 -0.008732400 0.428406070 C18 C 0.299682030 -0.170710790 0.477311140 C19 C 0.248743110 -0.037068170 0.479897460 C20 C 0.242480850 -0.157967710 0.603330160 C21 C 0.130957900 -0.006216930 0.331289650 C22 C 0.164044860 -0.214077350 0.608519020 C23 C 0.165613730 -0.091407590 0.395188210 C24 C 0.201578850 -0.119128540 0.445420750 C25 C 0.170097910 -0.035672630 0.385761190 C26 C 0.181014930 0.074696080 0.369543990 C27 C 0.136202260 -0.245823800 0.843413230 C28 C 0.392245840 -0.302928490 0.279440630 C29 C 0.139985610 0.051236890 0.326845080 N1 N 0.213155900 -0.190373740 0.830249330 N2 N 0.416977650 -0.235817820 0.381278770 N3 N 0.216163410 0.046118810 0.419016100 H1 H 0.311601150 -0.107223180 0.573475040 H2 H 0.243074170 -0.170571110 0.859759430 H3 H 0.384444880 -0.161379160 0.493072670 H4 H 0.446368190 -0.215899060 0.411953900 H5 H 0.239009490 -0.259758110 0.341616930 H6 H 0.279272120 -0.137938450 0.724759230 H7 H 0.170419910 -0.200463980 0.429866700 H8 H 0.280822930 -0.015896610 0.512542190 H9 H 0.131433010 -0.235772280 0.578583120 H10 H 0.133031360 -0.110967330 0.361533320 H11 H 0.246071560 0.065313930 0.449588840 H12 H 0.112840660 0.074943530 0.288214740 H13 H 0.403743770 -0.333475820 0.233550840 H14 H 0.108483370 -0.267616300 0.883890250 H15 H 0.472291640 -0.281331700 0.313666490 H16 H 0.184107350 -0.217055350 0.948427180 H17 H 0.188354990 0.117311860 0.367012810 O1 O 0.091185990 -0.271370420 0.715100190 O2 O 0.094267430 -0.028977730 0.293610520 O3 O 0.300103020 -0.317954780 0.254912610 #END data_TH1_01627 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,1/2+y,1/2-z 4 1/2-x,-y,1/2+z _cell_length_a 19.2375 _cell_length_b 13.2763 _cell_length_c 11.5538 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.863685560 0.735532460 0.959806910 C2 C 0.855801480 0.311065720 0.841970830 C3 C 0.888598460 0.863151370 0.618956770 C4 C 0.802514100 0.562293810 0.975515730 C5 C 0.802395490 0.459466620 0.944986370 C6 C 0.802528590 1.017444280 0.539982610 C7 C 0.921046050 0.747190130 0.770711550 C8 C 0.900169240 0.903585910 0.500488220 C9 C 0.855376570 0.419381990 0.874724220 C10 C 0.835487030 0.901512130 0.690209040 C11 C 0.748511530 0.296274950 0.955576610 C12 C 0.908622070 0.483407340 0.835199130 C13 C 0.935813830 0.747585400 1.013353000 C14 C 0.824990020 0.862611700 0.802412110 C15 C 0.962209870 0.663308160 0.829821810 C16 C 0.908820600 0.583786370 0.864904640 C17 C 1.020314880 0.796497040 1.155635620 C18 C 0.855308090 0.623081540 0.935526700 C19 C 0.950564940 0.791261220 1.118630230 C20 C 0.867525030 0.786391070 0.841383810 C21 C 1.147885450 0.762814950 1.124300610 C22 C 0.931216920 0.785252850 0.661225330 C23 C 1.057418040 0.713531540 0.979035670 C24 C 0.989372360 0.708360180 0.942775440 C25 C 1.074138970 0.757720700 1.086186490 C26 C 1.104055690 0.846141750 1.299269500 C27 C 0.852612180 0.983959870 0.467126780 C28 C 0.797859260 0.252992910 0.888362580 C29 C 1.158224700 0.810323800 1.236710920 N1 N 0.793627300 0.978170310 0.648373100 N2 N 0.750055990 0.396281000 0.983730430 N3 N 1.036928120 0.839950040 1.261035930 H1 H 0.822382740 0.765809310 1.014291730 H2 H 0.755656890 1.005506500 0.699504610 H3 H 0.761382170 0.592483140 1.029781900 H4 H 0.712196820 0.425124590 1.033989740 H5 H 0.948641530 0.450244650 0.781251100 H6 H 0.783855690 0.892746170 0.856713610 H7 H 1.003447020 0.633078350 0.775411710 H8 H 0.909412370 0.821418090 1.172876840 H9 H 0.971638120 0.757365470 0.604251180 H10 H 1.100036000 0.684389180 0.927598210 H11 H 0.998332650 0.867648460 1.310588270 H12 H 1.210759400 0.816354710 1.269321190 H13 H 0.795189700 0.173649680 0.867608430 H14 H 0.858337260 1.016570800 0.381875550 H15 H 0.705095920 0.254351340 0.990831550 H16 H 0.766725620 1.077072910 0.516727790 H17 H 1.110718800 0.881662290 1.382936840 O1 O 0.946183090 0.871128590 0.437034610 O2 O 1.195553730 0.729463540 1.064979860 O3 O 0.901518410 0.274694590 0.780764860 #END data_TH1_01628 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 15.8441 _cell_length_b 21.7214 _cell_length_c 36.8624 _cell_angle_alpha 90.0 _cell_angle_beta 150.5701 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.265653050 1.210779260 0.623910690 C2 C -0.148629280 1.245431550 0.339672260 C3 C 0.438997620 1.024604590 0.670926440 C4 C 0.189633890 1.276229300 0.538962210 C5 C 0.086400120 1.283032870 0.469144510 C6 C 0.785532470 0.993346450 0.805428840 C7 C 0.216563820 1.101865940 0.591385240 C8 C 0.489568370 0.959513220 0.683370070 C9 C -0.038999090 1.238746720 0.413510780 C10 C 0.562543280 1.069721600 0.725560540 C11 C 0.008806000 1.341336140 0.387111580 C12 C -0.060105060 1.187438010 0.428487320 C13 C 0.130671210 1.203481140 0.603149640 C14 C 0.513131120 1.131306240 0.713168450 C15 C 0.034793840 1.128266190 0.522027360 C16 C 0.040539400 1.180720550 0.496597990 C17 C -0.009199900 1.223330370 0.607660030 C18 C 0.165995490 1.225533170 0.551980760 C19 C 0.124678160 1.235670750 0.633063970 C20 C 0.341922140 1.146722780 0.646713730 C21 C -0.276744030 1.165402740 0.525339350 C22 C 0.265026600 1.041780530 0.603578400 C23 C -0.125383360 1.146675240 0.523065730 C24 C 0.005193610 1.158656160 0.547795310 C25 C -0.134963660 1.178811530 0.552564970 C26 C -0.147184430 1.243935980 0.613098200 C27 C 0.673299000 0.947759340 0.755252020 C28 C -0.113975080 1.300475590 0.331252200 C29 C -0.272071190 1.201750880 0.560307970 N1 N 0.733652380 1.052680740 0.791781880 N2 N 0.106904050 1.333469710 0.454250550 N3 N -0.018948850 1.254878710 0.636592960 H1 H 0.362433560 1.245367030 0.666620740 H2 H 0.821835630 1.085038330 0.830796970 H3 H 0.286052990 1.310669530 0.581520860 H4 H 0.196714780 1.365099010 0.494140510 H5 H -0.157723530 1.154167490 0.384502670 H6 H 0.609487080 1.165773910 0.755694800 H7 H -0.061831090 1.093728350 0.479383590 H8 H 0.221105660 1.270116920 0.675609180 H9 H 0.173074060 1.005968030 0.562651740 H10 H -0.224139840 1.112691970 0.480733660 H11 H 0.071176860 1.286713120 0.676011060 H12 H -0.371802100 1.194144820 0.542901360 H13 H -0.189483630 1.307992060 0.278758630 H14 H 0.718347620 0.901259080 0.767695300 H15 H 0.036366350 1.382485450 0.381884470 H16 H 0.922453780 0.985496320 0.859105650 H17 H -0.141601650 1.271368710 0.639698390 O1 O 0.383787100 0.919508240 0.636418510 O2 O -0.387585560 1.126748950 0.477360110 O3 O -0.258616920 1.207313170 0.290451600 #END data_TH1_01629 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 +z,+x,+y 3 +y,+z,+x 4 -x,-y,-z 5 -z,-x,-y 6 -y,-z,-x _cell_length_a 16.6934 _cell_length_b 16.6934 _cell_length_c 16.6934 _cell_angle_alpha 95.6666 _cell_angle_beta 95.6666 _cell_angle_gamma 95.6666 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.779794180 0.503336730 0.040036860 C2 C 0.778619470 0.671698270 0.360813970 C3 C 0.535159570 0.385397830 0.003057670 C4 C 0.807929020 0.636539320 0.136771760 C5 C 0.806752370 0.675330260 0.215538240 C6 C 0.433301180 0.396759530 -0.137142080 C7 C 0.665496620 0.419572420 0.081934720 C8 C 0.451558690 0.343165990 -0.005645510 C9 C 0.780123100 0.631447150 0.277519930 C10 C 0.562737840 0.430237620 -0.057857970 C11 C 0.831348900 0.796635330 0.308880860 C12 C 0.754604410 0.548126820 0.259839530 C13 C 0.830399610 0.434088760 0.056349220 C14 C 0.642140210 0.470031990 -0.048969770 C15 C 0.730291430 0.420857890 0.153524020 C16 C 0.755708270 0.510166640 0.182997940 C17 C 0.936133630 0.348195080 0.039698650 C18 C 0.782597260 0.554939170 0.121306700 C19 C 0.895831460 0.414291670 0.017312860 C20 C 0.692434550 0.464398100 0.020301650 C21 C 0.952023390 0.233220830 0.125119650 C22 C 0.587980260 0.380769260 0.073153870 C23 C 0.842949590 0.324759010 0.139775970 C24 C 0.803538180 0.389247650 0.118004210 C25 C 0.910002780 0.303044360 0.100997080 C26 C 1.042448600 0.262907300 0.021998770 C27 C 0.403024060 0.352687700 -0.080911580 C28 C 0.806476170 0.757997530 0.371170600 C29 C 1.020433580 0.217028220 0.080393340 N1 N 0.510617350 0.434685020 -0.126770820 N2 N 0.831811200 0.757322640 0.233113720 N3 N 1.002133540 0.326678800 0.001637330 H1 H 0.800542040 0.537912520 -0.007537250 H2 H 0.530477800 0.466801450 -0.170281300 H3 H 0.828588510 0.670957300 0.089366130 H4 H 0.850836880 0.788604420 0.188670660 H5 H 0.734445160 0.516062210 0.308871210 H6 H 0.662832850 0.504479160 -0.096341210 H7 H 0.709568850 0.386336110 0.201024860 H8 H 0.916479040 0.448740900 -0.030075780 H9 H 0.564920160 0.345774770 0.118924060 H10 H 0.824331990 0.288792820 0.186709970 H11 H 1.020726450 0.359069130 -0.042207540 H12 H 1.053552390 0.166955010 0.095112970 H13 H 0.806817620 0.790793790 0.430432120 H14 H 0.341587880 0.323400830 -0.090889090 H15 H 0.852254060 0.860703280 0.315419430 H16 H 0.398164650 0.404514020 -0.193409600 H17 H 1.093090240 0.251801650 -0.011866970 O1 O 0.426374460 0.303791340 0.046790650 O2 O 0.930150800 0.193088880 0.178400030 O3 O 0.755589350 0.634496500 0.415670070 #END data_TH1_01630 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,1/2+y,1/2-z 4 1/2-x,-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,1/2-y,1/2+z 8 1/2+x,+y,1/2-z _cell_length_a 10.4267 _cell_length_b 21.7978 _cell_length_c 28.5004 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.741885200 0.283717780 0.510261320 C2 C 1.106500570 0.251061010 0.661884220 C3 C 0.998082220 0.344476800 0.400874860 C4 C 0.836470860 0.215041770 0.575847550 C5 C 0.926486350 0.208842390 0.612461730 C6 C 0.997838800 0.289797750 0.312460310 C7 C 0.912281780 0.350019560 0.479481800 C8 C 1.088998730 0.367777370 0.364841930 C9 C 1.011176220 0.257067120 0.623348730 C10 C 0.913446800 0.295911680 0.390851320 C11 C 1.019174380 0.147728490 0.673989230 C12 C 1.004876640 0.311707630 0.597153040 C13 C 0.671928720 0.342490780 0.524312400 C14 C 0.827625030 0.274191070 0.425286390 C15 C 0.897359640 0.373535620 0.529679080 C16 C 0.917087450 0.317838940 0.561404250 C17 C 0.491625580 0.407615770 0.540662210 C18 C 0.832582260 0.269059080 0.550834090 C19 C 0.541034000 0.350084440 0.527070910 C20 C 0.827783590 0.301220230 0.468957950 C21 C 0.523643060 0.517485280 0.565640410 C22 C 0.995974990 0.371160900 0.445828450 C23 C 0.707948550 0.447430200 0.548129400 C24 C 0.756342800 0.391312510 0.534867920 C25 C 0.574632390 0.456610010 0.551269270 C26 C 0.309678500 0.472033370 0.556852080 C27 C 1.081635590 0.336294630 0.319807470 C28 C 1.103265600 0.192293900 0.686247000 C29 C 0.384149260 0.520997510 0.567517360 N1 N 0.915744730 0.269741720 0.346581380 N2 N 0.932930990 0.155119670 0.638294530 N3 N 0.360471850 0.416787220 0.543778350 H1 H 0.676715110 0.246065340 0.502120160 H2 H 0.855100800 0.234998030 0.339485640 H3 H 0.771541700 0.177547730 0.567725840 H4 H 0.872246170 0.120671810 0.630442270 H5 H 1.071390580 0.347964910 0.606400800 H6 H 0.762693620 0.236687380 0.417193070 H7 H 0.962438400 0.411129100 0.537805620 H8 H 0.476145970 0.312571500 0.518956280 H9 H 1.062318290 0.408461950 0.452435010 H10 H 0.769277510 0.486057900 0.556520190 H11 H 0.301255380 0.381666800 0.536172160 H12 H 0.341068880 0.564108450 0.577741320 H13 H 1.170345590 0.185051180 0.714657620 H14 H 1.145382880 0.351112870 0.292099110 H15 H 1.015337390 0.103787230 0.691681600 H16 H 0.990984210 0.265866400 0.279246640 H17 H 0.205908460 0.473770060 0.558048160 O1 O 1.163560170 0.410062050 0.372902480 O2 O 0.594434530 0.560776490 0.575017280 O3 O 1.181186010 0.292572090 0.671904950 #END data_TH1_01631 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 13.4845 _cell_length_b 16.7757 _cell_length_c 62.1915 _cell_angle_alpha 90.0 _cell_angle_beta 28.7013 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.276131140 0.541551520 0.395143250 C2 C 0.426951010 0.802087610 0.307212140 C3 C 0.380853900 0.342007240 0.332856990 C4 C 0.464277680 0.673889600 0.350636220 C5 C 0.496907450 0.736197140 0.329598310 C6 C 0.644897740 0.217757150 0.294030650 C7 C 0.220558960 0.467844370 0.372151290 C8 C 0.409645200 0.275102690 0.311985850 C9 C 0.393786750 0.736697260 0.329288430 C10 C 0.484030450 0.343039370 0.333151540 C11 C 0.666024390 0.859153580 0.288205040 C12 C 0.257321990 0.674043290 0.350296660 C13 C 0.041424890 0.542779450 0.442224310 C14 C 0.455552820 0.406781850 0.353044400 C15 C 0.083645840 0.541073450 0.395036650 C16 C 0.225291650 0.613180210 0.370844460 C17 C -0.283724790 0.545021620 0.522616950 C18 C 0.329815930 0.613399750 0.370916590 C19 C -0.066071850 0.544012860 0.481769960 C20 C 0.325092380 0.468146540 0.372220950 C21 C -0.619350970 0.545834180 0.565920480 C22 C 0.248533990 0.405579650 0.352721800 C23 C -0.275698390 0.543510350 0.482091400 C24 C -0.063264070 0.542520410 0.442192790 C25 C -0.389864940 0.544778450 0.523053830 C26 C -0.607612310 0.547254590 0.603123830 C27 C 0.550424200 0.213111240 0.292608320 C28 C 0.571845950 0.863220320 0.286701550 C29 C -0.719059810 0.547084850 0.605890360 N1 N 0.614154760 0.280395120 0.313575070 N2 N 0.631148110 0.797925430 0.308887580 N3 N -0.396488930 0.546262290 0.562980710 H1 H 0.356827750 0.541750200 0.395186060 H2 H 0.687821840 0.281255710 0.313824700 H3 H 0.544631030 0.674063210 0.350685410 H4 H 0.704777660 0.797444400 0.309147740 H5 H 0.180346040 0.676162690 0.349468950 H6 H 0.535900910 0.407005250 0.353094860 H7 H 0.003084450 0.540872080 0.394990650 H8 H 0.014355300 0.544205070 0.481800900 H9 H 0.171377040 0.403011030 0.351943250 H10 H -0.361982190 0.543348690 0.483565140 H11 H -0.320223520 0.546433210 0.562589140 H12 H -0.885984270 0.547881930 0.638160760 H13 H 0.602675080 0.912443530 0.270075640 H14 H 0.577937090 0.162769510 0.276895860 H15 H 0.774081110 0.904003570 0.273166860 H16 H 0.749955010 0.172291570 0.279818790 H17 H -0.678949400 0.548177790 0.632442380 O1 O 0.321120680 0.273120100 0.311377390 O2 O -0.714735650 0.545616920 0.567005040 O3 O 0.338556160 0.803583800 0.306568370 #END data_TH1_01632 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,+y,1/2-z 4 1/2-x,1/2-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,-y,1/2+z 8 1/2+x,1/2+y,1/2-z _cell_length_a 46.8635 _cell_length_b 25.7416 _cell_length_c 6.9354 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.841450170 0.818567440 0.005541250 C2 C 0.746998680 0.916583640 0.405008550 C3 C 0.841708310 0.669576920 0.290280880 C4 C 0.793558430 0.868609170 -0.009650050 C5 C 0.770965290 0.892039580 0.092640840 C6 C 0.841840130 0.577074570 0.081317770 C7 C 0.841556420 0.763403100 0.293856920 C8 C 0.841802030 0.619620260 0.397940730 C9 C 0.770708240 0.891994100 0.295576710 C10 C 0.841688900 0.670485040 0.087366200 C11 C 0.726445810 0.938501650 0.089918090 C12 C 0.793348180 0.868196220 0.395403120 C13 C 0.867418900 0.845883950 0.091836640 C14 C 0.841604150 0.718083740 -0.013233590 C15 C 0.841479530 0.817950060 0.380624770 C16 C 0.815416240 0.845307380 0.295807720 C17 C 0.911734060 0.892722360 0.092162620 C18 C 0.815415210 0.845628010 0.092015860 C19 C 0.889193620 0.869075770 -0.009973750 C20 C 0.841539580 0.763769330 0.090067170 C21 C 0.935677750 0.917489970 0.404364680 C22 C 0.841640420 0.716909380 0.391800760 C23 C 0.889465710 0.868664290 0.395072960 C24 C 0.867449410 0.845563860 0.295629260 C25 C 0.912022280 0.892677420 0.295095250 C26 C 0.956114330 0.939622820 0.089136490 C27 C 0.841864170 0.573478400 0.276153570 C28 C 0.724901210 0.939813920 0.284870850 C29 C 0.957685130 0.940946090 0.284077970 N1 N 0.841754850 0.623842270 -0.012145520 N2 N 0.748652680 0.915478180 -0.005205180 N3 N 0.933962530 0.916379080 -0.005836600 H1 H 0.841437110 0.818824220 -0.151692240 H2 H 0.841741240 0.624583510 -0.157333090 H3 H 0.793553340 0.868854830 -0.166266400 H4 H 0.748879530 0.915462470 -0.150410710 H5 H 0.792519390 0.868813590 0.551585750 H6 H 0.841591040 0.718358430 -0.169849400 H7 H 0.841491270 0.817690130 0.537620420 H8 H 0.889175120 0.869321670 -0.166590050 H9 H 0.841658710 0.714888760 0.547920610 H10 H 0.890315630 0.869288910 0.551249980 H11 H 0.933712940 0.916364720 -0.151040520 H12 H 0.975492610 0.959635130 0.354992630 H13 H 0.707049130 0.958328140 0.355905670 H14 H 0.841930030 0.535892920 0.345852850 H15 H 0.710239190 0.955552530 -0.001706300 H16 H 0.841885650 0.543236000 -0.011517160 H17 H 0.972256020 0.956834240 -0.002597190 O1 O 0.841812710 0.618013510 0.574829170 O2 O 0.936321250 0.917846620 0.581295050 O3 O 0.746381420 0.916935090 0.581943480 #END data_TH1_01633 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 43.1182 _cell_length_b 10.9911 _cell_length_c 16.9803 _cell_angle_alpha 90.0 _cell_angle_beta 55.6937 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.133530260 0.889947240 0.681914440 C2 C 0.179335840 1.373236410 0.518591760 C3 C 0.063014970 0.982608640 0.980486920 C4 C 0.140772930 1.050022360 0.560657200 C5 C 0.152221320 1.168255510 0.522787330 C6 C -0.009467800 0.889617710 1.098744370 C7 C 0.121028810 0.995629520 0.824280260 C8 C 0.040280840 1.018412320 1.082723390 C9 C 0.167165730 1.248346110 0.557972300 C10 C 0.048474040 0.903552600 0.943662570 C11 C 0.159767250 1.321503210 0.412144480 C12 C 0.170544970 1.208830200 0.631644820 C13 C 0.168963170 0.840077920 0.670292140 C14 C 0.070284410 0.870196120 0.846599110 C15 C 0.161059780 1.036228210 0.748206110 C16 C 0.159384480 1.093468810 0.668694870 C17 C 0.218638310 0.697632010 0.624529210 C18 C 0.144424900 1.013939180 0.632712660 C19 C 0.185896940 0.730291960 0.629774010 C20 C 0.106090080 0.916158990 0.788210690 C21 C 0.268352030 0.742435210 0.654975470 C22 C 0.099701490 1.028082400 0.919035570 C23 C 0.215895670 0.887485260 0.701110830 C24 C 0.183936980 0.919509330 0.706295140 C25 C 0.233838590 0.775898890 0.660111520 C26 C 0.268132920 0.553666990 0.578127170 C27 C 0.002817980 0.965185400 1.138656760 C28 C 0.174350660 1.402941270 0.442731300 C29 C 0.284183650 0.624688790 0.610972420 N1 N 0.012360990 0.858951070 1.004309790 N2 N 0.148921510 1.207407990 0.450298790 N3 N 0.236354850 0.587872570 0.584229300 H1 H 0.121988390 0.828629080 0.654128090 H2 H 0.002013300 0.802395550 0.977809030 H3 H 0.129273830 0.988917300 0.533002580 H4 H 0.138218820 1.149952060 0.425235090 H5 H 0.182152470 1.272655470 0.657172540 H6 H 0.058799490 0.809121450 0.818890230 H7 H 0.172581400 1.097457500 0.775955410 H8 H 0.174391710 0.669231740 0.602109200 H9 H 0.110076050 1.088739220 0.949578170 H10 H 0.228294670 0.945698100 0.727853390 H11 H 0.225429630 0.532009900 0.558815130 H12 H 0.309327820 0.595070640 0.605115820 H13 H 0.182668850 1.492540960 0.411104360 H14 H -0.015128910 0.987726280 1.213606730 H15 H 0.155858010 1.341918900 0.355873730 H16 H -0.037203460 0.849208630 1.139151150 H17 H 0.279488430 0.465935250 0.545230460 O1 O 0.052451500 1.087252750 1.116181480 O2 O 0.282032560 0.809409440 0.685624290 O3 O 0.192422110 1.444425900 0.548327870 #END data_TH1_01634 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,1/2+z 3 1/2-x,+y,1/2+z 4 1/2+x,-y,+z _cell_length_a 26.1117 _cell_length_b 9.654 _cell_length_c 10.7828 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.654914210 0.713809680 0.585047830 C2 C 0.586529080 0.866401750 1.078186930 C3 C 0.703256860 1.113934400 0.450832690 C4 C 0.657368820 0.672109430 0.822242270 C5 C 0.639865230 0.712302020 0.940595760 C6 C 0.799464430 1.152438690 0.344233550 C7 C 0.641431610 0.961486060 0.546397950 C8 C 0.717370770 1.254721810 0.406540790 C9 C 0.605256370 0.823089770 0.953857330 C10 C 0.737486270 1.002020110 0.439526370 C11 C 0.640228160 0.679834290 1.161722780 C12 C 0.588295420 0.893458950 0.847200580 C13 C 0.604608950 0.689213520 0.516152580 C14 C 0.723696030 0.868950000 0.481829760 C15 C 0.590952800 0.918939500 0.607044570 C16 C 0.605339580 0.854378540 0.731614070 C17 C 0.543824590 0.566901760 0.389903280 C18 C 0.640090880 0.742935700 0.719589270 C19 C 0.592118930 0.573323840 0.448116830 C20 C 0.676163500 0.849985450 0.534481290 C21 C 0.457807500 0.671527820 0.340058570 C22 C 0.654955890 1.091291260 0.505052420 C23 C 0.522717850 0.794173930 0.471187080 C24 C 0.569837130 0.800625700 0.528062470 C25 C 0.508845330 0.677128980 0.401029590 C26 C 0.483530460 0.442596700 0.263258490 C27 C 0.768374420 1.264379000 0.352317440 C28 C 0.606976610 0.785357910 1.180914620 C29 C 0.448156210 0.544908840 0.270258590 N1 N 0.784993350 1.024622090 0.386132400 N2 N 0.656498770 0.643267620 1.045727630 N3 N 0.530068560 0.451856320 0.320790870 H1 H 0.681728410 0.627824180 0.575827730 H2 H 0.809424880 0.944395300 0.378133910 H3 H 0.684079020 0.586470030 0.813017250 H4 H 0.681264610 0.564031880 1.036021820 H5 H 0.561662420 0.978293860 0.860537050 H6 H 0.750392610 0.783271240 0.472665430 H7 H 0.564182340 1.004802080 0.616252210 H8 H 0.618838080 0.487697780 0.438944560 H9 H 0.629481810 1.179570660 0.512403240 H10 H 0.494940090 0.877276440 0.477955420 H11 H 0.555157070 0.373106650 0.312952590 H12 H 0.411674470 0.534502160 0.223683660 H13 H 0.594825280 0.811786580 1.273839280 H14 H 0.780934830 1.364156760 0.318327300 H15 H 0.655818660 0.618461090 1.236865390 H16 H 0.837472530 1.157604520 0.304255170 H17 H 0.477048590 0.347805220 0.211857080 O1 O 0.688068610 1.353630790 0.415598200 O2 O 0.426784970 0.766578110 0.348622750 O3 O 0.556366050 0.962752910 1.091684180 #END data_TH1_01635 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,1/2+z 3 1/2-x,+y,1/2+z 4 1/2+x,-y,+z _cell_length_a 13.2531 _cell_length_b 12.2205 _cell_length_c 22.0008 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.826512990 0.897042850 0.723552710 C2 C 0.920910950 1.160954760 0.511977670 C3 C 1.116905970 0.747774830 0.754712080 C4 C 0.823307490 1.085404500 0.669632690 C5 C 0.847475200 1.146843120 0.617375510 C6 C 1.207684850 0.751510000 0.868985770 C7 C 0.976477150 0.796075340 0.690081070 C8 C 1.217092980 0.694658580 0.762164020 C9 C 0.895066640 1.097000450 0.567331490 C10 C 1.068456010 0.798975370 0.804028670 C11 C 0.847226410 1.319066290 0.564484660 C12 C 0.918305070 0.984750260 0.570114970 C13 C 0.764256310 0.803672880 0.696624600 C14 C 0.973449950 0.849075430 0.796443760 C15 C 0.914481540 0.802971980 0.631668600 C16 C 0.894777390 0.924658590 0.621081340 C17 C 0.623565380 0.681142420 0.686685300 C18 C 0.846980660 0.975712400 0.671021610 C19 C 0.671184250 0.769018880 0.716718070 C20 C 0.928637180 0.847204680 0.739982050 C21 C 0.620806610 0.536750140 0.604883570 C22 C 1.069201320 0.747214350 0.697569400 C23 C 0.765414790 0.666769700 0.617439620 C24 C 0.812005720 0.752521500 0.646698360 C25 C 0.670292350 0.629495160 0.636911510 C26 C 0.481899550 0.559265550 0.677561160 C27 C 1.258305660 0.700916380 0.823484150 C28 C 0.892954330 1.276185390 0.514846930 C29 C 0.522678100 0.506076120 0.629460290 N1 N 1.115589790 0.799398710 0.860208070 N2 N 0.824720390 1.257328370 0.614510410 N3 N 0.529958980 0.644275450 0.705749770 H1 H 0.789641160 0.936478370 0.762071170 H2 H 1.080784970 0.836079780 0.895432670 H3 H 0.786583140 1.124653850 0.708010720 H4 H 0.790672420 1.292824840 0.650372100 H5 H 0.954946850 0.948818640 0.530845350 H6 H 0.936694610 0.888366220 0.834798000 H7 H 0.951304980 0.763598560 0.593210180 H8 H 0.634480780 0.808312740 0.755089310 H9 H 1.108466340 0.707124220 0.660524660 H10 H 0.799387750 0.625283920 0.578997120 H11 H 0.496663310 0.681349990 0.741374400 H12 H 0.482776860 0.439096360 0.608134490 H13 H 0.909776540 1.327176300 0.475965050 H14 H 1.331066400 0.663790640 0.831869570 H15 H 0.825886580 1.404462420 0.567444700 H16 H 1.237091150 0.756978620 0.914822080 H17 H 0.409100470 0.537646570 0.696445780 O1 O 1.260567780 0.649622760 0.719722970 O2 O 0.660328700 0.490627060 0.561412870 O3 O 0.962437110 1.119003040 0.467885500 #END data_TH1_01636 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 11.3032 _cell_length_b 15.9923 _cell_length_c 16.4532 _cell_angle_alpha 90.0 _cell_angle_beta 84.2223 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.908080390 0.753446200 0.663519330 C2 C 0.808611090 0.444110110 0.499463050 C3 C 0.555044010 0.858616600 0.696141270 C4 C 0.926478310 0.592224900 0.654268500 C5 C 0.900546630 0.518369040 0.612742350 C6 C 0.456681800 0.916494910 0.847921270 C7 C 0.720077870 0.795895440 0.613240370 C8 C 0.432863400 0.894131410 0.702920470 C9 C 0.836475510 0.521576650 0.543753620 C10 C 0.620204720 0.854098900 0.764539420 C11 C 0.913978030 0.368754170 0.600305630 C12 C 0.798498050 0.599648550 0.516665580 C13 C 0.970210050 0.806148170 0.594467000 C14 C 0.736005630 0.820310190 0.757402900 C15 C 0.789503990 0.761074090 0.536165830 C16 C 0.823722090 0.671795950 0.557120740 C17 C 1.122669470 0.893137940 0.526529240 C18 C 0.888144650 0.667701190 0.626318760 C19 C 1.077388140 0.846832800 0.595694410 C20 C 0.784555830 0.791728220 0.682407580 C21 C 1.106318140 0.946436490 0.383916180 C22 C 0.607067600 0.828896900 0.620319780 C23 C 0.950168990 0.855541060 0.457798480 C24 C 0.905834470 0.810321200 0.525250290 C25 C 1.059455460 0.897798570 0.457208860 C26 C 1.276391410 0.980196200 0.459640490 C27 C 0.389292720 0.922658430 0.784617330 C28 C 0.852796970 0.367475000 0.533639740 C29 C 1.220119120 0.987213870 0.391070420 N1 N 0.568772010 0.883393130 0.839076360 N2 N 0.937779740 0.441446240 0.639268900 N3 N 1.230189450 0.934795510 0.525775650 H1 H 0.957782380 0.750247990 0.716907620 H2 H 0.615557820 0.880100590 0.887936060 H3 H 0.975979650 0.589067000 0.707451250 H4 H 0.983605900 0.439297600 0.688647910 H5 H 0.749355350 0.600001540 0.463386680 H6 H 0.785545750 0.817111690 0.810565030 H7 H 0.739868880 0.764266370 0.482862170 H8 H 1.126868870 0.843639020 0.648885110 H9 H 0.554594780 0.833260640 0.568845210 H10 H 0.903673520 0.860363910 0.403492210 H11 H 1.275270340 0.931376000 0.575443260 H12 H 1.258969120 1.023604920 0.339754250 H13 H 0.835375770 0.308930710 0.504165040 H14 H 0.300902050 0.949150880 0.793572940 H15 H 0.947509380 0.312473030 0.626557480 H16 H 0.425832040 0.937348280 0.909034920 H17 H 1.360972300 1.010033600 0.466077410 O1 O 0.374605020 0.898595000 0.644009410 O2 O 1.052520960 0.951282270 0.322894010 O3 O 0.752826050 0.445598750 0.439212110 #END data_TH1_01637 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,+y,1/2-z 4 1/2-x,1/2-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,-y,1/2+z 8 1/2+x,1/2+y,1/2-z _cell_length_a 20.3535 _cell_length_b 10.1665 _cell_length_c 29.1843 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.291366340 0.777311420 0.552805190 C2 C 0.315388070 0.405636480 0.702621870 C3 C 0.318723480 0.514778610 0.438258520 C4 C 0.244493020 0.678742880 0.627823380 C5 C 0.252064570 0.587050960 0.663685600 C6 C 0.230849890 0.510342000 0.365013470 C7 C 0.351207330 0.604922510 0.511404660 C8 C 0.331216830 0.421762130 0.399913400 C9 C 0.306874990 0.502716020 0.664974880 C10 C 0.263865920 0.599062990 0.437849390 C11 C 0.211570390 0.490679840 0.733441360 C12 C 0.354161100 0.511070230 0.629917370 C13 C 0.356391950 0.852106080 0.554933810 C14 C 0.252505580 0.686890040 0.474392220 C15 C 0.393119840 0.622534340 0.554392200 C16 C 0.346850970 0.600497350 0.594888070 C17 C 0.427503970 1.040392990 0.557921410 C18 C 0.291579460 0.684624920 0.594003010 C19 C 0.363683920 0.986735630 0.555971660 C20 C 0.295932090 0.689043140 0.510567040 C21 C 0.550534080 1.013264860 0.560854210 C22 C 0.362218360 0.519270120 0.475707460 C23 C 0.473951540 0.820617470 0.557702560 C24 C 0.411700580 0.768073530 0.555797030 C25 C 0.482992870 0.957812570 0.558799370 C26 C 0.497807170 1.230328780 0.560889470 C27 C 0.282609630 0.426756500 0.363282380 C28 C 0.263066480 0.406822460 0.736714920 C29 C 0.553184390 1.156500660 0.561819130 N1 N 0.221147390 0.594416440 0.400949800 N2 N 0.205602940 0.578581710 0.698227400 N3 N 0.436553860 1.175369910 0.558999640 H1 H 0.248710090 0.842188980 0.552138900 H2 H 0.181927480 0.654813460 0.400728020 H3 H 0.202010600 0.743381230 0.627145870 H4 H 0.166421910 0.639015980 0.697234940 H5 H 0.395778560 0.444777020 0.631893700 H6 H 0.210023150 0.751530950 0.473743340 H7 H 0.435708770 0.557747280 0.555055720 H8 H 0.321184890 1.051331090 0.555304470 H9 H 0.403982560 0.453135980 0.474991040 H10 H 0.517660910 0.759729610 0.558416910 H11 H 0.396780290 1.234273440 0.558368000 H12 H 0.600949950 1.202919360 0.563310980 H13 H 0.266388810 0.338399020 0.764997520 H14 H 0.288932690 0.361406890 0.334373540 H15 H 0.172246690 0.493007930 0.758436610 H16 H 0.194246410 0.515452650 0.338130190 H17 H 0.498800400 1.336837040 0.561583200 O1 O 0.378755080 0.347468060 0.399640480 O2 O 0.599535330 0.942914940 0.561631520 O3 O 0.362818430 0.331227110 0.704347140 #END data_TH1_01638 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 42.4362 _cell_length_b 12.1473 _cell_length_c 13.7218 _cell_angle_alpha 90.0 _cell_angle_beta 44.2289 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.417584300 1.251735570 0.510816520 C2 C 0.262475060 1.289842820 1.110543800 C3 C 0.475379220 1.575069830 0.419611730 C4 C 0.369881280 1.173205010 0.758662580 C5 C 0.331824320 1.185354270 0.903854490 C6 C 0.566474920 1.603255530 0.262789490 C7 C 0.412804560 1.453264840 0.524564230 C8 C 0.493015840 1.688936340 0.392170300 C9 C 0.302712110 1.276161680 0.957633350 C10 C 0.503821290 1.483103300 0.367924210 C11 C 0.285885430 1.117526100 1.137151300 C12 C 0.312093450 1.354914690 0.864404980 C13 C 0.396289460 1.257629910 0.456730350 C14 C 0.486735460 1.375496880 0.394566200 C15 C 0.364306080 1.420337400 0.607556100 C16 C 0.349222330 1.343193990 0.722666970 C17 C 0.380837790 1.201666140 0.326468810 C18 C 0.378184670 1.251609900 0.670028410 C19 C 0.403177950 1.184283840 0.366402860 C20 C 0.441730920 1.361619770 0.472041400 C21 C 0.328176370 1.311716690 0.336635860 C22 C 0.429540050 1.558229940 0.498452350 C23 C 0.345559320 1.366048370 0.470164680 C24 C 0.367336990 1.349217270 0.509248640 C25 C 0.351917010 1.292538830 0.378008530 C26 C 0.365847820 1.144129280 0.195136610 C27 C 0.540967580 1.695143640 0.309394820 C28 C 0.256566920 1.202817530 1.195637260 C29 C 0.337616860 1.229786820 0.240839560 N1 N 0.548916470 1.499934260 0.290373770 N2 N 0.322511790 1.108000150 0.995857850 N3 N 0.387032640 1.129469700 0.235781610 H1 H 0.439919380 1.181060950 0.470264480 H2 H 0.569206700 1.434010990 0.253490470 H3 H 0.392138150 1.102822060 0.718226170 H4 H 0.343389230 1.043094030 0.957148380 H5 H 0.289035670 1.423865470 0.909103800 H6 H 0.508970270 1.305075010 0.354194770 H7 H 0.342006670 1.490909620 0.648048200 H8 H 0.425429960 1.113898950 0.326021750 H9 H 0.408531940 1.630726570 0.536749490 H10 H 0.323086630 1.435194940 0.507976980 H11 H 0.407741780 1.064503530 0.199030350 H12 H 0.321361990 1.239136260 0.206756990 H13 H 0.227897310 1.208036870 1.307815850 H14 H 0.555852730 1.775757070 0.285829600 H15 H 0.282046450 1.052111040 1.198661200 H16 H 0.602144840 1.606232580 0.201169890 H17 H 0.373269520 1.082458120 0.123968910 O1 O 0.468758340 1.770178190 0.436355620 O2 O 0.302837320 1.390473680 0.380397370 O3 O 0.236696370 1.368452650 1.159477600 #END data_TH1_01639 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 -x,-y,-z 4 +x,-y,1/2+z _cell_length_a 10.0047 _cell_length_b 11.5614 _cell_length_c 28.1085 _cell_angle_alpha 90.0 _cell_angle_beta 93.0401 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.797969500 0.656844160 0.166770990 C2 C 0.716958850 0.485126740 -0.026467070 C3 C 1.226238970 0.704164080 0.172941540 C4 C 0.672120240 0.669879170 0.084019880 C5 C 0.655375330 0.625712360 0.037326230 C6 C 1.343241490 0.911655130 0.203814860 C7 C 1.027130220 0.589922230 0.156230020 C8 C 1.374543610 0.714394960 0.174166070 C9 C 0.733728790 0.532440750 0.022680630 C10 C 1.145975320 0.796770870 0.187002600 C11 C 0.542906900 0.632634810 -0.040388790 C12 C 0.829282040 0.483681070 0.055318710 C13 C 0.780009950 0.548279160 0.196746340 C14 C 1.005435510 0.786103240 0.185704090 C15 C 0.944066190 0.484395610 0.140585700 C16 C 0.845766910 0.526678130 0.100905310 C17 C 0.692173140 0.430576590 0.258177820 C18 C 0.766424780 0.620370720 0.115158400 C19 C 0.697114440 0.537304420 0.234061000 C20 C 0.947687170 0.683580900 0.170450250 C21 C 0.766298400 0.223588940 0.269552540 C22 C 1.164284030 0.600488510 0.157522810 C23 C 0.854402290 0.350440950 0.206117060 C24 C 0.859359250 0.454544810 0.182539390 C25 C 0.770673030 0.336552310 0.244388140 C26 C 0.602927670 0.314256870 0.319936140 C27 C 1.426130930 0.826003090 0.190793100 C28 C 0.614926850 0.543195440 -0.056729360 C29 C 0.675770540 0.220504160 0.308484050 N1 N 1.207231340 0.898692870 0.202158050 N2 N 0.561443410 0.673537410 0.005124950 N3 N 0.609879290 0.416656510 0.295856640 H1 H 0.736730480 0.729137350 0.177746940 H2 H 1.149606540 0.964843650 0.212203510 H3 H 0.611145360 0.741889880 0.094966880 H4 H 0.505494420 0.740274200 0.015679940 H5 H 0.888018040 0.411985430 0.042944150 H6 H 0.944396640 0.858089840 0.196633480 H7 H 1.005219770 0.412217790 0.129624930 H8 H 0.636135410 0.609333340 0.244986930 H9 H 1.228862830 0.530822700 0.146938230 H10 H 0.913579100 0.276419280 0.196376380 H11 H 0.553797940 0.484049350 0.305663510 H12 H 0.668077370 0.140690080 0.328222030 H13 H 0.597915650 0.512815870 -0.092937160 H14 H 1.533347000 0.838923220 0.192500520 H15 H 0.466690270 0.676829120 -0.062339210 H16 H 1.379714480 0.995129590 0.216255590 H17 H 0.535159540 0.313604820 0.348736190 O1 O 1.446252170 0.634654670 0.162039650 O2 O 0.834001430 0.140594330 0.258076920 O3 O 0.784330440 0.403878560 -0.039920860 #END data_TH1_01640 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 26.3294 _cell_length_b 11.0865 _cell_length_c 21.7015 _cell_angle_alpha 90.0 _cell_angle_beta 55.6124 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.401471710 0.947884360 0.794042960 C2 C 0.430011980 0.429533110 0.752637090 C3 C 0.389334560 0.980235610 1.000078190 C4 C 0.461393390 0.765318080 0.708884170 C5 C 0.466815660 0.638847620 0.700968900 C6 C 0.462555970 1.142989200 1.014800340 C7 C 0.358693800 0.892212690 0.923994810 C8 C 0.382704170 0.986594520 1.072743270 C9 C 0.424758740 0.563026280 0.760332470 C10 C 0.431530390 1.054435350 0.939784060 C11 C 0.520150910 0.464969690 0.625196740 C12 C 0.377092270 0.615176380 0.827886870 C13 C 0.335165170 0.967938550 0.818430510 C14 C 0.437426910 1.047657920 0.871133010 C15 C 0.323142780 0.809732800 0.904618990 C16 C 0.371730410 0.738592490 0.835713960 C17 C 0.252687440 1.056331470 0.816755010 C18 C 0.414270430 0.813711500 0.775659860 C19 C 0.315918270 1.048944390 0.787544790 C20 C 0.401242800 0.967242040 0.863890830 C21 C 0.143009180 0.989115700 0.907837100 C22 C 0.352999380 0.898955030 0.990959110 C23 C 0.230884750 0.900235750 0.906943500 C24 C 0.292579980 0.892906320 0.878508770 C25 C 0.209802060 0.982129650 0.876568380 C26 C 0.170792180 1.146101130 0.814098970 C27 C 0.422906540 1.074263870 1.074934240 C28 C 0.481285900 0.387031890 0.680038350 C29 C 0.127189700 1.077406800 0.871506250 N1 N 0.467226860 1.134333070 0.948924650 N2 N 0.513685470 0.587266770 0.634561290 N3 N 0.231804000 1.136846710 0.786981340 H1 H 0.434308650 1.005796590 0.747691000 H2 H 0.497388640 1.187340500 0.905708740 H3 H 0.494092700 0.823035750 0.662728960 H4 H 0.543728470 0.641690540 0.592160320 H5 H 0.345474400 0.554350090 0.872516450 H6 H 0.470128950 1.105324940 0.824947510 H7 H 0.290358610 0.751907580 0.950902680 H8 H 0.348637880 1.106622030 0.741378310 H9 H 0.320953790 0.843091850 1.038436330 H10 H 0.196713580 0.844388910 0.952954660 H11 H 0.262570540 1.189854140 0.744185500 H12 H 0.079278760 1.086853350 0.891708710 H13 H 0.487618780 0.290723410 0.670911090 H14 H 0.420289580 1.083215900 1.126285540 H15 H 0.558486850 0.435086590 0.570909870 H16 H 0.492775620 1.208585220 1.015374000 H17 H 0.159920690 1.212151180 0.786416640 O1 O 0.346191630 0.922642530 1.125967790 O2 O 0.104895440 0.925222180 0.959986150 O3 O 0.393815670 0.361899550 0.803748460 #END data_TH1_01641 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,1/2+z 3 1/2-x,+y,1/2+z 4 1/2+x,-y,+z _cell_length_a 28.0774 _cell_length_b 15.0442 _cell_length_c 13.1475 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.500014840 0.169125180 0.252416060 C2 C 0.500017350 0.466849170 0.532627770 C3 C 0.382095810 0.018849930 0.373546320 C4 C 0.500019490 0.339356860 0.281771110 C5 C 0.500016140 0.409973300 0.352285650 C6 C 0.308384320 -0.040743700 0.248957280 C7 C 0.456589660 0.097511800 0.391992760 C8 C 0.342578450 -0.032618980 0.420469540 C9 C 0.500017220 0.392924090 0.457547890 C10 C 0.382551160 0.037352800 0.268610880 C11 C 0.499989990 0.567177580 0.385468280 C12 C 0.500016900 0.304254450 0.491634630 C13 C 0.543411150 0.115611400 0.286509420 C14 C 0.420209530 0.086207800 0.224924580 C15 C 0.500011650 0.135829020 0.446577580 C16 C 0.500018200 0.235249020 0.422923180 C17 C 0.617462170 0.037288550 0.268618050 C18 C 0.500020560 0.253287630 0.317419110 C19 C 0.579811910 0.086165290 0.224930290 C20 C 0.456615150 0.115630350 0.286507180 C21 C 0.657428830 -0.032685020 0.420481060 C22 C 0.419806140 0.049815660 0.434498130 C23 C 0.580211050 0.049785600 0.434504470 C24 C 0.543433720 0.097494990 0.391996490 C25 C 0.617916520 0.018794140 0.373555110 C26 C 0.691612490 -0.040862740 0.248962610 C27 C 0.305785130 -0.060805480 0.349232430 C28 C 0.499991700 0.555375760 0.487598330 C29 C 0.694210150 -0.060915940 0.349239910 N1 N 0.345390190 0.006794640 0.208821730 N2 N 0.500005020 0.497301350 0.318967270 N3 N 0.654614170 0.006696200 0.208825530 H1 H 0.500013950 0.183083070 0.171024410 H2 H 0.345788990 0.020109490 0.133755250 H3 H 0.500017110 0.353230570 0.200692470 H4 H 0.500001520 0.509346250 0.243615640 H5 H 0.500012540 0.293352660 0.573135300 H6 H 0.420223600 0.100126980 0.143856070 H7 H 0.500008660 0.121892710 0.527846250 H8 H 0.579798580 0.100074730 0.143859660 H9 H 0.418407320 0.034463930 0.514999550 H10 H 0.581606570 0.034438630 0.515007280 H11 H 0.654216080 0.020005530 0.133757700 H12 H 0.723948800 -0.098671070 0.378692040 H13 H 0.499977420 0.612027730 0.538244340 H14 H 0.276035940 -0.098531150 0.378685260 H15 H 0.499977520 0.632421870 0.350625370 H16 H 0.281397180 -0.061107380 0.194891010 H17 H 0.718591710 -0.061257450 0.194894050 O1 O 0.341528080 -0.049414670 0.511806080 O2 O 0.658465450 -0.049518340 0.511809130 O3 O 0.500002830 0.453354450 0.624705510 #END data_TH1_01642 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 9.061 _cell_length_b 22.8958 _cell_length_c 14.813 _cell_angle_alpha 90.0 _cell_angle_beta 89.0676 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.451737870 0.335153000 0.833404380 C2 C 0.461986620 0.091457080 0.939894770 C3 C 0.884516560 0.349484720 0.709704680 C4 C 0.327235060 0.233328150 0.834181030 C5 C 0.333708000 0.174363880 0.861294220 C6 C 0.924497310 0.397019240 0.537794980 C7 C 0.720412130 0.322135880 0.832693650 C8 C 1.036856660 0.353081260 0.671240690 C9 C 0.453959270 0.153544640 0.910925850 C10 C 0.762595190 0.369541940 0.660852240 C11 C 0.224829190 0.078581580 0.864752590 C12 C 0.567993010 0.192428710 0.933208010 C13 C 0.469109320 0.367037840 0.923197530 C14 C 0.618621090 0.365925200 0.697994170 C15 C 0.675224170 0.297763470 0.925082120 C16 C 0.561864410 0.249991530 0.906799480 C17 C 0.411244030 0.436122420 1.040504310 C18 C 0.440473550 0.270338160 0.856988410 C19 C 0.379907180 0.411160220 0.955936270 C20 C 0.598932900 0.342439890 0.782922470 C21 C 0.565925750 0.442307290 1.180086370 C22 C 0.860854530 0.325703070 0.796336520 C23 C 0.620929460 0.371158410 1.055575000 C24 C 0.590516220 0.346745850 0.973046900 C25 C 0.531798510 0.416317830 1.090827060 C26 C 0.351318000 0.505646690 1.157148370 C27 C 1.046391330 0.378546080 0.581158300 C28 C 0.337220450 0.055781010 0.912554370 C29 C 0.465432110 0.488640410 1.208910770 N1 N 0.786225450 0.392922280 0.575611930 N2 N 0.221668320 0.135992460 0.839446770 N3 N 0.323732930 0.480574420 1.075363550 H1 H 0.358056500 0.350825740 0.794969850 H2 H 0.698827630 0.407247900 0.540777080 H3 H 0.233943730 0.248956930 0.795894180 H4 H 0.135735160 0.150982710 0.803925630 H5 H 0.659030870 0.175046270 0.971455840 H6 H 0.525274180 0.381530780 0.659735150 H7 H 0.768769370 0.282113030 0.963452270 H8 H 0.286607930 0.426763980 0.917632750 H9 H 0.957001840 0.310653840 0.832204090 H10 H 0.712893620 0.356897780 1.095958820 H11 H 0.237530860 0.494677710 1.039240650 H12 H 0.484379760 0.509339460 1.273322230 H13 H 0.336529360 0.010171960 0.931565630 H14 H 1.154304170 0.382376620 0.549428510 H15 H 0.131216920 0.052764800 0.843852260 H16 H 0.929402030 0.416047160 0.470864280 H17 H 0.275517220 0.539980260 1.177434950 O1 O 1.144579980 0.335817040 0.712756830 O2 O 0.670552590 0.425657370 1.224974240 O3 O 0.565917570 0.072462500 0.983178860 #END data_TH1_01643 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,1/2+y,1/2-z 4 1/2-x,-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,1/2-y,1/2+z 8 1/2+x,+y,1/2-z _cell_length_a 13.3338 _cell_length_b 21.9667 _cell_length_c 24.2179 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.671076460 0.232437320 0.303360180 C2 C 0.872718480 0.111119580 0.484777100 C3 C 0.381677660 0.263401130 0.377872910 C4 C 0.824654790 0.224545020 0.368441790 C5 C 0.871292800 0.193869610 0.412671140 C6 C 0.292084730 0.378047730 0.376678830 C7 C 0.521219580 0.198661590 0.353453330 C8 C 0.281786210 0.270765810 0.404345780 C9 C 0.824260890 0.143827710 0.438105640 C10 C 0.430427650 0.312979610 0.352673940 C11 C 1.011312750 0.183751850 0.474588840 C12 C 0.729823450 0.124740650 0.418786390 C13 C 0.650908100 0.180311330 0.263108010 C14 C 0.525135250 0.305471040 0.327686580 C15 C 0.582558420 0.140072540 0.349666800 C16 C 0.684190660 0.154626480 0.375624960 C17 C 0.651121460 0.127549600 0.176263880 C18 C 0.732239060 0.204813580 0.350444370 C19 C 0.675079090 0.179486500 0.207831340 C20 C 0.569360440 0.248824510 0.328287330 C21 C 0.577599900 0.022234440 0.167911240 C22 C 0.428783510 0.206074570 0.377819090 C23 C 0.579493190 0.079456690 0.257365550 C24 C 0.602813990 0.130109850 0.288239060 C25 C 0.603233950 0.077252590 0.200783040 C26 C 0.652107620 0.075544170 0.088881130 C27 C 0.241198330 0.332296720 0.401594680 C28 C 0.970196300 0.135362810 0.500836900 C29 C 0.606112510 0.025690360 0.109898190 N1 N 0.383886230 0.369340470 0.352793670 N2 N 0.964216760 0.212558220 0.431781280 N3 N 0.674383910 0.125252740 0.120570880 H1 H 0.708181010 0.271158010 0.283950420 H2 H 0.418903530 0.404751950 0.334738600 H3 H 0.861586180 0.263116910 0.349097680 H4 H 0.997729690 0.248377170 0.413523200 H5 H 0.695593290 0.086078860 0.439245110 H6 H 0.562122460 0.344026770 0.308348190 H7 H 0.545506740 0.101413430 0.369050330 H8 H 0.712031890 0.218064510 0.188509660 H9 H 0.389296230 0.168828620 0.397555050 H10 H 0.542636010 0.040004580 0.275005270 H11 H 0.708647490 0.161293650 0.103111950 H12 H 0.589478600 -0.012928450 0.083753240 H13 H 1.009333690 0.113545720 0.534579050 H14 H 0.168688740 0.340634670 0.420128130 H15 H 1.083644620 0.202392090 0.485931050 H16 H 0.263141200 0.424042940 0.374227770 H17 H 0.673849980 0.078941610 0.045896640 O1 O 0.238081360 0.228104650 0.426541330 O2 O 0.535822900 -0.022071400 0.188524720 O3 O 0.832914700 0.067407010 0.507507700 #END data_TH1_01644 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,-z _cell_length_a 11.8337 _cell_length_b 12.8969 _cell_length_c 18.8062 _cell_angle_alpha 56.1576 _cell_angle_beta 81.8038 _cell_angle_gamma 54.2231 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.247640320 0.520135510 0.723004170 C2 C -0.249485720 0.787935700 0.480882990 C3 C 0.585732340 0.317672510 0.612437200 C4 C -0.010598010 0.760866980 0.616770730 C5 C -0.129310820 0.821676820 0.558339960 C6 C 0.785967310 0.377750290 0.572634420 C7 C 0.377397850 0.357103850 0.668382830 C8 C 0.699419760 0.243889650 0.574470790 C9 C -0.124955730 0.725124560 0.542356710 C10 C 0.578617580 0.415809550 0.628145470 C11 C -0.368958150 1.039947200 0.458698250 C12 C -0.000262260 0.566673600 0.585544080 C13 C 0.268920930 0.375526130 0.807631090 C14 C 0.470359360 0.485137480 0.664184610 C15 C 0.258419670 0.339217950 0.694589790 C16 C 0.115706000 0.507122690 0.642591180 C17 C 0.301089610 0.199566820 0.963198250 C18 C 0.109927960 0.605347080 0.658063370 C19 C 0.281800470 0.338219840 0.891824060 C20 C 0.371470260 0.455416880 0.683836930 C21 C 0.327419890 -0.045910280 1.023528690 C22 C 0.483138650 0.289534240 0.633207880 C23 C 0.293612720 0.141896790 0.861984470 C24 C 0.274788250 0.277171150 0.792243920 C25 C 0.307116420 0.100604640 0.948782040 C26 C 0.333237200 0.024959650 1.119241300 C27 C 0.798853320 0.282321290 0.555922230 C28 C -0.371761430 0.953517840 0.440434420 C29 C 0.339968350 -0.075239260 1.109935080 N1 N 0.679726610 0.443287390 0.607635110 N2 N -0.252154370 0.977571800 0.515727540 N3 N 0.314425670 0.158619900 1.048689690 H1 H 0.243123900 0.595977810 0.734912010 H2 H 0.674434060 0.513543700 0.618930570 H3 H -0.015050090 0.836372340 0.628648400 H4 H -0.255031900 1.046446620 0.527258120 H5 H -0.000292490 0.495437760 0.571824320 H6 H 0.465818400 0.560690490 0.676056780 H7 H 0.262933150 0.263494530 0.682694120 H8 H 0.277306740 0.413784560 0.903663350 H9 H 0.491552860 0.213443750 0.620333630 H10 H 0.298717200 0.063241600 0.853092260 H11 H 0.310083330 0.229601860 1.058852220 H12 H 0.354947330 -0.180070400 1.167060090 H13 H -0.465807460 1.006279390 0.394999610 H14 H 0.884092220 0.232269000 0.528191680 H15 H -0.458754050 1.163084450 0.429304240 H16 H 0.858800150 0.407629460 0.559295500 H17 H 0.342338160 0.005138890 1.182884850 O1 O 0.707409440 0.158015770 0.560267230 O2 O 0.333000630 -0.133756280 1.012325450 O3 O -0.247761790 0.705661740 0.466054280 #END data_TH1_01645 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 16.5322 _cell_length_b 14.3588 _cell_length_c 11.6384 _cell_angle_alpha 90.0 _cell_angle_beta 82.7285 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.715078300 0.549543720 0.756982520 C2 C 0.865557430 0.598237910 0.283005310 C3 C 0.866018750 0.329040100 0.864536510 C4 C 0.778779210 0.659185360 0.593326250 C5 C 0.815168610 0.668201300 0.477583610 C6 C 0.938027420 0.342230240 1.067935220 C7 C 0.781261470 0.396743800 0.732023670 C8 C 0.917300470 0.250354580 0.896296330 C9 C 0.827253380 0.589587060 0.405208380 C10 C 0.853786200 0.408666120 0.935127770 C11 C 0.875078350 0.765647450 0.321490230 C12 C 0.802497060 0.501613880 0.449944560 C13 C 0.635434730 0.499702970 0.742080390 C14 C 0.805026130 0.482861680 0.904175420 C15 C 0.736740020 0.403144920 0.625001600 C16 C 0.766974080 0.492681550 0.562888630 C17 C 0.491029130 0.471971320 0.768402250 C18 C 0.755183890 0.572191770 0.634648600 C19 C 0.558563610 0.525872610 0.790897750 C20 C 0.769466300 0.476308820 0.803686510 C21 C 0.431105750 0.335216200 0.672816670 C22 C 0.828868670 0.324393670 0.762373590 C23 C 0.581171310 0.367630010 0.648515430 C24 C 0.647156690 0.420151610 0.670380470 C25 C 0.501860170 0.392596010 0.697156890 C26 C 0.346228310 0.445498120 0.795960100 C27 C 0.952237450 0.263766930 1.003967220 C28 C 0.888436920 0.692936480 0.247381800 C29 C 0.352416960 0.368441570 0.728293840 N1 N 0.890426920 0.413040430 1.035612710 N2 N 0.839611130 0.754682460 0.433325160 N3 N 0.412907660 0.496365030 0.816160350 H1 H 0.706001340 0.610913040 0.812309670 H2 H 0.881590600 0.470080430 1.085994440 H3 H 0.769728960 0.720295360 0.648466710 H4 H 0.830909440 0.810837380 0.485267630 H5 H 0.812654520 0.442472720 0.392026020 H6 H 0.795967880 0.544003970 0.959258590 H7 H 0.745809430 0.341867610 0.569760410 H8 H 0.549543940 0.587001500 0.846010090 H9 H 0.839474450 0.262155290 0.709913240 H10 H 0.587464100 0.306148010 0.594066240 H11 H 0.405299700 0.553186800 0.867113430 H12 H 0.298504420 0.329666480 0.713974940 H13 H 0.916637090 0.703869420 0.159395600 H14 H 0.990192880 0.208969060 1.031856270 H15 H 0.891647990 0.836477410 0.296589660 H16 H 0.963450220 0.353436100 1.148144220 H17 H 0.288308260 0.471237370 0.837883610 O1 O 0.928719510 0.180351870 0.835883770 O2 O 0.439287760 0.265753370 0.610960290 O3 O 0.876641690 0.530533130 0.218542900 #END data_TH1_01646 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 13.4437 _cell_length_b 16.5681 _cell_length_c 42.5484 _cell_angle_alpha 90.0 _cell_angle_beta 135.422 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.382859070 0.542179110 0.105447380 C2 C 0.209569400 0.546138450 -0.064316810 C3 C 0.680213080 0.739946470 0.171888990 C4 C 0.181334750 0.544459330 0.018776610 C5 C 0.143404530 0.545404450 -0.021811200 C6 C 0.663993930 0.864067290 0.212320280 C7 C 0.588166570 0.614774420 0.130432510 C8 C 0.786279710 0.806206820 0.194201320 C9 C 0.248289450 0.545155430 -0.021727050 C10 C 0.573650050 0.739441570 0.171052460 C11 C -0.037941710 0.547560750 -0.102331420 C12 C 0.391911460 0.543955930 0.019494880 C13 C 0.478522410 0.467918330 0.128657620 C14 C 0.473633100 0.676295490 0.149803450 C15 C 0.578762040 0.541703660 0.106518230 C16 C 0.429128640 0.543035690 0.059141320 C17 C 0.565079960 0.341388180 0.167869640 C18 C 0.322749440 0.543292240 0.058586160 C19 C 0.467809590 0.405851530 0.147640370 C20 C 0.481695560 0.614992870 0.129835950 C21 C 0.774768280 0.272697570 0.189925280 C22 C 0.685698490 0.676453910 0.151189230 C23 C 0.679829470 0.404650220 0.149008930 C24 C 0.584989990 0.467618490 0.129252340 C25 C 0.671599570 0.340351720 0.168689420 C26 C 0.650026640 0.214692400 0.207135450 C27 C 0.769043780 0.868184650 0.214328740 C28 C 0.057570960 0.547381860 -0.104598180 C29 C 0.754875280 0.210003870 0.209068380 N1 N 0.568517010 0.802008520 0.191450430 N2 N 0.002153710 0.546605140 -0.062429350 N3 N 0.557249670 0.278032670 0.187268050 H1 H 0.300737140 0.542382190 0.104998370 H2 H 0.492179780 0.801524640 0.190812030 H3 H 0.099568900 0.544663750 0.018344460 H4 H -0.072717080 0.546785870 -0.062410420 H5 H 0.470088520 0.543802870 0.018421210 H6 H 0.391814600 0.676472650 0.149347750 H7 H 0.660759410 0.541507470 0.106966370 H8 H 0.386003290 0.406074970 0.147190020 H9 H 0.769013370 0.678604000 0.152418660 H10 H 0.763036150 0.402065420 0.150197670 H11 H 0.480948050 0.278899010 0.186643400 H12 H 0.826626240 0.159098800 0.225026840 H13 H 0.022504370 0.548160720 -0.136688900 H14 H 0.842949560 0.918081030 0.231086460 H15 H -0.151261560 0.548466520 -0.131887400 H16 H 0.649521130 0.909531230 0.227073700 H17 H 0.633603420 0.168710880 0.221166070 O1 O 0.879967890 0.807745170 0.195280560 O2 O 0.868422540 0.270699070 0.190995310 O3 O 0.299446250 0.545965940 -0.064946020 #END data_TH1_01647 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 +z,+x,+y 3 +y,+z,+x 4 -x,-y,-z 5 -z,-x,-y 6 -y,-z,-x _cell_length_a 17.4915 _cell_length_b 17.4915 _cell_length_c 17.4915 _cell_angle_alpha 91.0468 _cell_angle_beta 91.0468 _cell_angle_gamma 91.0468 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.014390960 0.252464510 0.541461580 C2 C -0.270648070 0.257170070 0.705569320 C3 C -0.024283680 0.436891120 0.385818910 C4 C -0.056036250 0.256371960 0.670399340 C5 C -0.126509460 0.257456550 0.708236660 C6 C 0.083185970 0.554892350 0.369861240 C7 C -0.062269430 0.319094630 0.445590340 C8 C -0.041397670 0.498610290 0.331070850 C9 C -0.195980680 0.256052280 0.666297490 C10 C 0.044520140 0.437595530 0.428847890 C11 C -0.195842040 0.261057110 0.825677150 C12 C -0.194218200 0.253552490 0.585891300 C13 C 0.004732730 0.181179770 0.490181940 C14 C 0.060157160 0.378765420 0.480589440 C15 C -0.113212910 0.249837090 0.462617310 C16 C -0.125490190 0.252494010 0.548864990 C17 C 0.038259490 0.060570330 0.433526300 C18 C -0.056136670 0.253919360 0.591664270 C19 C 0.055902640 0.122608360 0.483768720 C20 C 0.007047060 0.320484660 0.488449380 C21 C -0.049796020 -0.006714760 0.337356910 C22 C -0.077432720 0.376560190 0.395114580 C23 C -0.081712760 0.119115390 0.398319860 C24 C -0.064586700 0.179712660 0.447325180 C25 C -0.030572230 0.058406060 0.390522000 C26 C 0.072981140 -0.060177780 0.377483760 C27 C 0.018190180 0.557633860 0.326786360 C28 C -0.264629040 0.259810210 0.788795450 C29 C 0.007842540 -0.065776850 0.334519870 N1 N 0.096713330 0.497043900 0.419578970 N2 N -0.128423630 0.259934500 0.787358310 N3 N 0.088480190 0.000748290 0.425727730 H1 H 0.067881920 0.253569490 0.574512940 H2 H 0.145907830 0.497432520 0.450424830 H3 H -0.002742070 0.257474340 0.703299040 H4 H -0.078646200 0.260940200 0.817251900 H5 H -0.248677760 0.252530120 0.555266730 H6 H 0.113430470 0.379842420 0.513523300 H7 H -0.166623090 0.248740020 0.429616210 H8 H 0.109181020 0.123729110 0.516694780 H9 H -0.129850030 0.377675730 0.361153620 H10 H -0.134207060 0.115746210 0.364418650 H11 H 0.137698540 0.002415740 0.456553450 H12 H -0.002766130 -0.114710410 0.296875090 H13 H -0.316975960 0.260754250 0.820739370 H14 H 0.009161300 0.604176800 0.287966770 H15 H -0.190234910 0.263008040 0.887459380 H16 H 0.128085700 0.598209500 0.367455200 H17 H 0.116450140 -0.103475390 0.376140470 O1 O -0.101066020 0.499029810 0.293049880 O2 O -0.109503130 -0.009645610 0.299349990 O3 O -0.331831360 0.256001420 0.670023310 #END data_TH1_01648 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,+y,1/2-z 4 1/2-x,1/2-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,-y,1/2+z 8 1/2+x,1/2+y,1/2-z _cell_length_a 26.3921 _cell_length_b 17.3324 _cell_length_c 13.449 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.585550990 0.711486080 0.619386890 C2 C 0.764787360 0.626288100 0.395378100 C3 C 0.470904930 0.599699570 0.441868560 C4 C 0.675961590 0.653431160 0.616441890 C5 C 0.718846430 0.633506810 0.559433970 C6 C 0.398451590 0.503380140 0.527512570 C7 C 0.543709930 0.682851920 0.460798770 C8 C 0.432497470 0.563081050 0.376161860 C9 C 0.719775300 0.647050540 0.456262110 C10 C 0.470942470 0.586337210 0.545095420 C11 C 0.802886060 0.580283630 0.550895880 C12 C 0.677239130 0.680819270 0.410580430 C13 C 0.578940340 0.796698790 0.593427920 C14 C 0.507538860 0.621374740 0.606698210 C15 C 0.586310120 0.737113670 0.428806680 C16 C 0.635349760 0.700300040 0.466101230 C17 C 0.567335220 0.932081180 0.623788570 C18 C 0.634909710 0.686394460 0.569651510 C19 C 0.573030340 0.856278490 0.660162990 C20 C 0.543322270 0.668953440 0.564350920 C21 C 0.561702840 1.026473480 0.481635140 C22 C 0.507960710 0.648608060 0.400789390 C23 C 0.573788070 0.884688550 0.454524300 C24 C 0.579348970 0.810667360 0.489890760 C25 C 0.567675600 0.946779470 0.520866230 C26 C 0.555696480 1.067423080 0.655894680 C27 C 0.396300950 0.513805500 0.427793680 C28 C 0.806229560 0.591750250 0.451493810 C29 C 0.555683650 1.085493830 0.557916290 N1 N 0.434429450 0.538176250 0.585307030 N2 N 0.760757640 0.600250220 0.604179070 N3 N 0.561307920 0.993299140 0.688897750 H1 H 0.585231990 0.700739750 0.699276550 H2 H 0.434526800 0.528697060 0.659187340 H3 H 0.675627490 0.642734730 0.696019330 H4 H 0.760009310 0.590607400 0.678009830 H5 H 0.679140480 0.690485690 0.331035780 H6 H 0.507235880 0.610687170 0.686278180 H7 H 0.586627290 0.747837890 0.349036490 H8 H 0.572710910 0.845553890 0.739734370 H9 H 0.506904930 0.657723420 0.321076280 H10 H 0.573881880 0.897914790 0.375746850 H11 H 0.561075210 0.982649040 0.762511520 H12 H 0.551157230 1.144706030 0.534145070 H13 H 0.840082540 0.575325830 0.411420340 H14 H 0.367371490 0.485458550 0.384094120 H15 H 0.833278900 0.554720360 0.593839080 H16 H 0.371894680 0.466998150 0.567165160 H17 H 0.551275240 1.110474700 0.713626900 O1 O 0.431840530 0.573993310 0.285991420 O2 O 0.561882380 1.040469870 0.392166520 O3 O 0.766324580 0.637611210 0.305333160 #END data_TH1_01649 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 23.3113 _cell_length_b 13.9157 _cell_length_c 26.7699 _cell_angle_alpha 90.0 _cell_angle_beta 42.9994 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.010947180 0.623392550 0.822649360 C2 C -0.330502600 0.547855070 1.105469550 C3 C 0.140280360 0.392517130 0.815542910 C4 C -0.146069600 0.597736300 0.900585400 C5 C -0.228239410 0.579269230 0.970259590 C6 C 0.249676570 0.270641040 0.694801430 C7 C 0.045030960 0.527727070 0.875175090 C8 C 0.182740740 0.314439210 0.816828430 C9 C -0.244113380 0.567349140 1.031722310 C10 C 0.154660980 0.405112990 0.754920010 C11 C -0.375005280 0.554702460 1.046111430 C12 C -0.176747690 0.574103440 1.022737580 C13 C 0.035264660 0.711714340 0.837821890 C14 C 0.114065410 0.479404650 0.754287100 C15 C -0.016720190 0.601631010 0.935376970 C16 C -0.096508670 0.592119230 0.954776800 C17 C 0.087645000 0.870955590 0.819529620 C18 C -0.081427810 0.603952220 0.893503970 C19 C 0.068532410 0.795905460 0.798184860 C20 C 0.060030100 0.539593220 0.813948220 C21 C 0.092901380 0.938803550 0.903432660 C22 C 0.084711090 0.455180480 0.875695310 C23 C 0.038937910 0.773271070 0.919818580 C24 C 0.020249500 0.699943000 0.899063670 C25 C 0.072996780 0.860162390 0.880406790 C26 C 0.140362550 1.030608100 0.800194990 C27 C 0.238628390 0.254617130 0.751309560 C28 C -0.394540460 0.542533210 1.107392250 C29 C 0.127822500 1.024888360 0.858137200 N1 N 0.209378460 0.343331300 0.695804660 N2 N -0.294656380 0.572560630 0.979266960 N3 N 0.121176010 0.956543500 0.780844800 H1 H 0.022545620 0.632510430 0.775393940 H2 H 0.219576310 0.352476650 0.652484960 H3 H -0.134488750 0.606820060 0.853500680 H4 H -0.283152990 0.581108550 0.935212820 H5 H -0.191041380 0.564570370 1.071123130 H6 H 0.125598950 0.488513850 0.707229210 H7 H -0.028300410 0.592519140 0.982560100 H8 H 0.080082880 0.804961880 0.751114700 H9 H 0.074987710 0.443584100 0.921511510 H10 H 0.028412170 0.767215160 0.966406090 H11 H 0.131606580 0.964109510 0.737303090 H12 H 0.143653220 1.084736340 0.872056050 H13 H -0.458727700 0.528488530 1.159492610 H14 H 0.271417710 0.196495180 0.748873160 H15 H -0.421719520 0.551014810 1.046470040 H16 H 0.290928370 0.226966290 0.645690460 H17 H 0.166234020 1.093954490 0.765918690 O1 O 0.171012720 0.302266950 0.869175160 O2 O 0.080612810 0.930775760 0.956335050 O3 O -0.345621260 0.537216190 1.159722570 #END data_TH1_01650 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 21.0647 _cell_length_b 10.739 _cell_length_c 28.4007 _cell_angle_alpha 90.0 _cell_angle_beta 64.1483 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.485112150 0.642435190 0.402037960 C2 C 0.619472680 1.016645290 0.475348150 C3 C 0.663522760 0.526168390 0.260927510 C4 C 0.510210030 0.731956560 0.476923940 C5 C 0.543684880 0.824561810 0.493290180 C6 C 0.698601840 0.275429000 0.239781430 C7 C 0.587059020 0.684043430 0.318281930 C8 C 0.725726050 0.492823100 0.211507890 C9 C 0.583935210 0.918496060 0.458531720 C10 C 0.622965450 0.433756360 0.296453200 C11 C 0.569299580 0.912962920 0.560905330 C12 C 0.590375580 0.918826110 0.407086720 C13 C 0.441917520 0.720662360 0.381553790 C14 C 0.564079950 0.466442330 0.343195490 C15 C 0.559215610 0.815025190 0.337029300 C16 C 0.557743640 0.828515420 0.391044220 C17 C 0.339176040 0.786510950 0.372043080 C18 C 0.517472030 0.734714380 0.426342930 C19 C 0.371269220 0.706110770 0.394552830 C20 C 0.546773120 0.590323630 0.353622070 C21 C 0.345366480 0.965627900 0.312829970 C22 C 0.644512800 0.651967510 0.272678900 C23 C 0.450733790 0.892846280 0.324300460 C24 C 0.482146120 0.814456520 0.346229760 C25 C 0.378635660 0.880293700 0.336813920 C26 C 0.235630980 0.850893150 0.363091680 C27 C 0.739783450 0.359625670 0.203986160 C28 C 0.608727360 1.005818250 0.529472410 C29 C 0.270535980 0.942899200 0.328972990 N1 N 0.641803570 0.310035370 0.284782750 N2 N 0.537455620 0.824459840 0.543889510 N3 N 0.268235410 0.774371810 0.384279850 H1 H 0.454051000 0.570083000 0.429288720 H2 H 0.612708550 0.244065760 0.310257890 H3 H 0.479267720 0.659869330 0.504054680 H4 H 0.508633180 0.757155410 0.568693160 H5 H 0.621728520 0.992379950 0.381283930 H6 H 0.533125400 0.394405890 0.370350960 H7 H 0.590234550 0.887262410 0.309818690 H8 H 0.340346140 0.634027670 0.421695300 H9 H 0.676802480 0.720866790 0.244528110 H10 H 0.479648660 0.965944890 0.297051170 H11 H 0.240102110 0.707202250 0.409496130 H12 H 0.243256110 1.001904940 0.312878160 H13 H 0.633255050 1.074459510 0.544090940 H14 H 0.784371190 0.329308550 0.168755020 H15 H 0.560717930 0.903418110 0.601214310 H16 H 0.708219770 0.176117450 0.234871800 H17 H 0.180050830 0.832610680 0.375540530 O1 O 0.761762710 0.572027140 0.180041730 O2 O 0.378875600 1.047944320 0.282019580 O3 O 0.654812730 1.099304170 0.445624210 #END data_TH1_01651 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,+z 3 1/4-x,1/4+y,1/4+z 4 1/4+x,1/4-y,1/4+z 5 +x,1/2+y,1/2+z 6 -x,1/2-y,1/2+z 7 1/4-x,3/4+y,3/4+z 8 1/4+x,3/4-y,3/4+z 9 1/2+x,+y,1/2+z 10 1/2-x,-y,1/2+z 11 3/4-x,1/4+y,3/4+z 12 3/4+x,1/4-y,3/4+z 13 1/2+x,1/2+y,+z 14 1/2-x,1/2-y,+z 15 3/4-x,3/4+y,1/4+z 16 3/4+x,3/4-y,1/4+z _cell_length_a 40.9537 _cell_length_b 29.0216 _cell_length_c 10.3337 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.563445990 0.254477350 0.395530650 C2 C 0.591437300 0.256744080 -0.154578610 C3 C 0.499068210 0.136988020 0.412767120 C4 C 0.605959500 0.256942780 0.210115200 C5 C 0.611778020 0.257440500 0.075638110 C6 C 0.509178230 0.065879600 0.589623790 C7 C 0.515868000 0.210103800 0.323126760 C8 C 0.475896070 0.097540560 0.413316420 C9 C 0.585601790 0.256230770 -0.012556110 C10 C 0.525580700 0.138659400 0.499308140 C11 C 0.649808420 0.259633690 -0.101581670 C12 C 0.553455210 0.254508560 0.035301620 C13 C 0.540224550 0.295274040 0.411569930 C14 C 0.547399360 0.176238920 0.497945940 C15 C 0.514636630 0.252211370 0.234550360 C16 C 0.547730100 0.254018550 0.166518960 C17 C 0.519707270 0.365774810 0.502055410 C18 C 0.574236890 0.255249590 0.254042530 C19 C 0.543409010 0.330544840 0.499810580 C20 C 0.542393240 0.211358310 0.410558850 C21 C 0.468029260 0.401942820 0.416978240 C22 C 0.494596660 0.173399150 0.324599200 C23 C 0.490589740 0.328481190 0.326460990 C24 C 0.513698430 0.294066000 0.324134940 C25 C 0.493174200 0.364983070 0.415515460 C26 C 0.499593710 0.436390040 0.594124970 C27 C 0.483219410 0.062152150 0.509089240 C28 C 0.625760430 0.258536410 -0.191507890 C29 C 0.473507410 0.437687110 0.513640050 N1 N 0.529919070 0.102775580 0.585960580 N2 N 0.643387310 0.259123340 0.028255090 N3 N 0.522184810 0.401737670 0.589595240 H1 H 0.583906790 0.255425080 0.463012590 H2 H 0.548905580 0.104043080 0.647797000 H3 H 0.626332960 0.257884940 0.277365640 H4 H 0.662080100 0.259984130 0.091535380 H5 H 0.533842450 0.253603650 -0.035096650 H6 H 0.567783310 0.177197610 0.565144770 H7 H 0.494206990 0.251261320 0.167169890 H8 H 0.563791310 0.331476930 0.567020150 H9 H 0.473954280 0.171083780 0.259260590 H10 H 0.469878800 0.328867500 0.261148720 H11 H 0.541189880 0.402234670 0.651428910 H12 H 0.456052490 0.465572700 0.519619250 H13 H 0.631628680 0.258977280 -0.293546650 H14 H 0.467255110 0.032524220 0.514358130 H15 H 0.675439970 0.260975630 -0.127164470 H16 H 0.515005880 0.039944080 0.661376980 H17 H 0.504068210 0.462629750 0.666528110 O1 O 0.452639110 0.095442440 0.338617750 O2 O 0.444711290 0.401861910 0.342346480 O3 O 0.568944070 0.255693610 -0.233030460 #END data_TH1_01652 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,1/2+y,1/2-z 4 1/2-x,-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,1/2-y,1/2+z 8 1/2+x,+y,1/2-z _cell_length_a 14.7528 _cell_length_b 11.5839 _cell_length_c 32.2607 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.411865570 0.949114050 0.638317140 C2 C 0.398870320 0.498597650 0.560132410 C3 C 0.659508140 1.079857950 0.584918060 C4 C 0.322200140 0.796563320 0.596326880 C5 C 0.321666480 0.686457760 0.577695550 C6 C 0.666628500 1.296356300 0.547339260 C7 C 0.573074600 0.933357890 0.620640520 C8 C 0.747180110 1.119431930 0.567161100 C9 C 0.398638650 0.614878200 0.579660130 C10 C 0.581523600 1.149632050 0.582931700 C11 C 0.242699400 0.540735010 0.538770260 C12 C 0.476369830 0.654700070 0.600510300 C13 C 0.439271580 0.920296280 0.682793800 C14 C 0.498745230 1.111239300 0.599878860 C15 C 0.555021640 0.818487170 0.642386350 C16 C 0.477014780 0.762139600 0.618711080 C17 C 0.429985660 0.922339200 0.757105840 C18 C 0.399260070 0.833160290 0.616513540 C19 C 0.395787690 0.956811290 0.718215320 C20 C 0.495265830 1.004280800 0.618440290 C21 C 0.544062810 0.814775380 0.800601140 C22 C 0.653810400 0.970973910 0.604084690 C23 C 0.550327490 0.815759280 0.723013100 C24 C 0.517048950 0.849324060 0.685029100 C25 C 0.507378830 0.851677030 0.759764540 C26 C 0.419418180 0.925572090 0.831486340 C27 C 0.744057950 1.233578990 0.548211780 C28 C 0.314370490 0.467693260 0.539524510 C29 C 0.493490100 0.857757280 0.836209580 N1 N 0.587338590 1.256742330 0.564049200 N2 N 0.245277500 0.647046670 0.557147130 N3 N 0.387867600 0.957561500 0.793325970 H1 H 0.351856460 1.003874200 0.636609630 H2 H 0.531454580 1.306525560 0.562663260 H3 H 0.262442130 0.851137430 0.594632240 H4 H 0.190280400 0.698410340 0.555777610 H5 H 0.534510030 0.597541920 0.601468690 H6 H 0.438954100 1.165754910 0.598185150 H7 H 0.614942290 0.763813160 0.644088290 H8 H 0.336019070 1.011362480 0.716503710 H9 H 0.715048520 0.919339050 0.605111790 H10 H 0.609760310 0.761415480 0.726110680 H11 H 0.332500480 1.008121160 0.791350620 H12 H 0.516784820 0.833942250 0.866825740 H13 H 0.310227130 0.384127910 0.524691700 H14 H 0.805720650 1.267310590 0.534717590 H15 H 0.179378010 0.519281580 0.523621270 H16 H 0.663000510 1.381302730 0.533402450 H17 H 0.380985090 0.958317780 0.857566770 O1 O 0.815919020 1.059856270 0.568573080 O2 O 0.611473640 0.753215390 0.803569690 O3 O 0.465310260 0.434923510 0.561494480 #END data_TH1_01653 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 3/4-y,1/4+x,1/4+z 3 -x,1/2-y,+z 4 1/4+y,1/4-x,1/4+z 5 1/2+x,1/2+y,1/2+z 6 1/4-y,3/4+x,3/4+z 7 1/2-x,-y,1/2+z 8 3/4+y,3/4-x,3/4+z 9 -x,-y,-z 10 1/4+y,3/4-x,3/4-z 11 +x,1/2+y,-z 12 3/4-y,3/4+x,3/4-z 13 1/2-x,1/2-y,1/2-z 14 3/4+y,1/4-x,1/4-z 15 1/2+x,+y,1/2-z 16 1/4-y,1/4+x,1/4-z _cell_length_a 21.4737 _cell_length_b 21.4737 _cell_length_c 25.4699 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.698136390 0.275399150 0.067250540 C2 C 0.509959870 0.404745690 -0.054338920 C3 C 0.859695240 0.384194190 0.025786250 C4 C 0.590590210 0.329782500 0.063232570 C5 C 0.545957740 0.361072350 0.032365840 C6 C 0.939069210 0.432333760 0.102286680 C7 C 0.767874870 0.324887250 0.003422650 C8 C 0.914534910 0.421274940 0.008652730 C9 C 0.556686080 0.371805310 -0.021393670 C10 C 0.847790430 0.373415190 0.079362660 C11 C 0.446656660 0.412237070 0.025622310 C12 C 0.612684050 0.350860130 -0.044017410 C13 C 0.707387590 0.215164940 0.036305330 C14 C 0.795651860 0.338176150 0.095162760 C15 C 0.719095670 0.294659780 -0.032026240 C16 C 0.656299350 0.320315460 -0.013951720 C17 C 0.714996030 0.104822130 0.022392110 C18 C 0.644944170 0.309832980 0.039990060 C19 C 0.705428460 0.155690090 0.056455690 C20 C 0.756456100 0.314404590 0.057354570 C21 C 0.736538380 0.061286830 -0.067704400 C22 C 0.818787150 0.359289830 -0.011925770 C23 C 0.728102070 0.175889990 -0.050826990 C24 C 0.718777830 0.225593500 -0.017638860 C25 C 0.726381100 0.114563790 -0.031405180 C26 C 0.722440610 -0.005847600 0.009348590 C27 C 0.953172840 0.444409000 0.051465090 C28 C 0.454071170 0.424042090 -0.026240370 C29 C 0.733600150 0.000288880 -0.042733700 N1 N 0.888129950 0.397985020 0.116385050 N2 N 0.490813390 0.381751490 0.054523620 N3 N 0.713335440 0.044418920 0.041394100 H1 H 0.689351430 0.267327810 0.108867480 H2 H 0.879522740 0.390213770 0.154698620 H3 H 0.581859160 0.321734960 0.104687910 H4 H 0.483235980 0.374024540 0.092997830 H5 H 0.619541440 0.359851380 -0.085495980 H6 H 0.786882770 0.330124670 0.136611880 H7 H 0.727869240 0.302723500 -0.073579320 H8 H 0.696681000 0.147666760 0.097911920 H9 H 0.829244410 0.368418960 -0.052845110 H10 H 0.736976210 0.181825940 -0.092424310 H11 H 0.705182320 0.037556920 0.079901240 H12 H 0.740621700 -0.040396070 -0.067055490 H13 H 0.418273660 0.448271650 -0.048034940 H14 H 0.993814310 0.471745630 0.041569830 H15 H 0.405463570 0.426203540 0.047158420 H16 H 0.967213880 0.449121840 0.134616820 H17 H 0.720088570 -0.050769070 0.028591770 O1 O 0.925703040 0.431201920 -0.037865290 O2 O 0.746550180 0.068815440 -0.114726600 O3 O 0.518456820 0.414568750 -0.101272090 #END data_TH1_01654 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 9.4307 _cell_length_b 18.1657 _cell_length_c 15.9219 _cell_angle_alpha 90.0 _cell_angle_beta 81.6179 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.416683170 0.876669820 0.747776620 C2 C -0.140866130 0.776551910 0.682417830 C3 C 0.305052400 0.953805640 1.005169830 C4 C 0.259580090 0.773885310 0.696287010 C5 C 0.122327800 0.751546470 0.681228250 C6 C 0.458384390 0.909517240 1.133438690 C7 C 0.269785400 0.948927810 0.858031170 C8 C 0.260608400 0.982594060 1.092466570 C9 C 0.004373440 0.799496420 0.698052130 C10 C 0.421836840 0.905255180 0.987155520 C11 C -0.030275120 0.658724850 0.634384720 C12 C 0.025197920 0.870219060 0.730193660 C13 C 0.437804960 0.947895690 0.696468770 C14 C 0.463054840 0.878307240 0.904138300 C15 C 0.200419170 0.966339870 0.779410980 C16 C 0.159077650 0.892114860 0.744933150 C17 C 0.558610440 1.034338060 0.596542780 C18 C 0.276630500 0.843425860 0.727759840 C19 C 0.555979200 0.966007790 0.638749350 C20 C 0.387272120 0.900204870 0.840795750 C21 C 0.443908940 1.155590740 0.568923490 C22 C 0.229713140 0.975176060 0.939094220 C23 C 0.323095020 1.063309410 0.672366790 C24 C 0.320342860 0.996644120 0.713623760 C25 C 0.442347520 1.083383180 0.613041800 C26 C 0.681531500 1.120107190 0.496206350 C27 C 0.347216700 0.956303120 1.155015810 C28 C -0.148083910 0.702101820 0.649185220 C29 C 0.573380050 1.169742780 0.509139060 N1 N 0.495770050 0.884320590 1.052312130 N2 N 0.101499600 0.681975480 0.649619280 N3 N 0.675828120 1.054245460 0.538134760 H1 H 0.507338590 0.839079140 0.734519250 H2 H 0.579299480 0.849577500 1.039278730 H3 H 0.349907650 0.736458600 0.683092900 H4 H 0.186048650 0.647755190 0.637631780 H5 H -0.067764560 0.905816130 0.742490450 H6 H 0.553347180 0.840862900 0.890903340 H7 H 0.109898130 1.003871310 0.792654630 H8 H 0.646265120 0.928554130 0.625562840 H9 H 0.140332300 1.012613330 0.955030620 H10 H 0.235335610 1.102278950 0.683655110 H11 H 0.758899280 1.019067830 0.526428120 H12 H 0.581100460 1.221390370 0.474983160 H13 H -0.250881480 0.682112470 0.636484700 H14 H 0.320288710 0.975254470 1.219772980 H15 H -0.033544690 0.603282180 0.609702900 H16 H 0.523932300 0.889395520 1.179021780 H17 H 0.778516950 1.129649230 0.452058370 O1 O 0.159067980 1.024951960 1.109455610 O2 O 0.343620500 1.199117050 0.582453250 O3 O -0.245062510 0.817545480 0.696704620 #END data_TH1_01655 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,-z _cell_length_a 14.7337 _cell_length_b 13.9131 _cell_length_c 21.1269 _cell_angle_alpha 90.0 _cell_angle_beta 122.0833 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.498238290 0.817573170 0.781602730 C2 C 0.252202690 0.630026090 0.493071410 C3 C 0.806120850 0.684866480 0.864689790 C4 C 0.369822730 0.830780870 0.638145430 C5 C 0.311093280 0.782568340 0.569042500 C6 C 0.992005820 0.794384500 0.921595560 C7 C 0.614728780 0.677450230 0.809836910 C8 C 0.909523970 0.634305890 0.892395910 C9 C 0.313808510 0.681659020 0.565618890 C10 C 0.801495620 0.785763230 0.866950850 C11 C 0.191989400 0.789178590 0.435559860 C12 C 0.376064640 0.629333880 0.632223750 C13 C 0.457880280 0.768290860 0.826707090 C14 C 0.703002530 0.832952250 0.840535740 C15 C 0.504619950 0.631004760 0.776791870 C16 C 0.433439550 0.676267810 0.699717900 C17 C 0.386554320 0.757277000 0.905599780 C18 C 0.430010580 0.777633090 0.702376110 C19 C 0.421083710 0.813597730 0.866793380 C20 C 0.611198210 0.778814570 0.812430750 C21 C 0.353364640 0.596128890 0.944180270 C22 C 0.710931680 0.631515950 0.835646190 C23 C 0.427585860 0.612066550 0.862025460 C24 C 0.461324240 0.666919830 0.824119160 C25 C 0.389566080 0.656270550 0.903481040 C26 C 0.315091650 0.747915270 0.984659110 C27 C 1.002005860 0.697668350 0.921018070 C28 C 0.191123820 0.692391940 0.428378080 C29 C 0.315904510 0.650569470 0.984928160 N1 N 0.895304430 0.838073440 0.895561620 N2 N 0.249775600 0.833870680 0.503401970 N3 N 0.349109190 0.800577650 0.946449170 H1 H 0.495566830 0.895782150 0.783618830 H2 H 0.891808650 0.910260530 0.897127030 H3 H 0.367186710 0.908682070 0.640178370 H4 H 0.247954630 0.906068880 0.505982370 H5 H 0.376479300 0.551747350 0.627700070 H6 H 0.700302940 0.910852860 0.842532680 H7 H 0.507293860 0.552914510 0.774777770 H8 H 0.418439900 0.891501320 0.868794100 H9 H 0.717188130 0.553966530 0.834681590 H10 H 0.428902260 0.534178400 0.861515880 H11 H 0.347025350 0.872861230 0.947888360 H12 H 0.288476730 0.610937510 1.015718280 H13 H 0.144584010 0.659167370 0.373912530 H14 H 1.079646000 0.665250930 0.942009740 H15 H 0.147118040 0.836665810 0.388154100 H16 H 1.059780330 0.842603710 0.942634920 H17 H 0.287553620 0.789590080 1.014591220 O1 O 0.915214960 0.546400700 0.890882860 O2 O 0.355397390 0.507969710 0.943042170 O3 O 0.253557710 0.542093240 0.488918490 #END data_TH1_01656 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 +x,-y,1/2+z _cell_length_a 10.6149 _cell_length_b 16.8172 _cell_length_c 10.5557 _cell_angle_alpha 90.0 _cell_angle_beta 131.7187 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.728326740 0.292823510 0.342286930 C2 C 0.415540150 0.203563870 0.608901630 C3 C 0.310161120 0.413384690 -0.115316240 C4 C 0.737228880 0.290341900 0.593478710 C5 C 0.657220270 0.267672890 0.653654890 C6 C 0.346423350 0.564774590 -0.195075960 C7 C 0.433210670 0.301176760 0.075980500 C8 C 0.160611460 0.451383900 -0.275225110 C9 C 0.501101050 0.227768430 0.546853940 C10 C 0.467018780 0.452570360 -0.005944280 C11 C 0.656675650 0.263171940 0.881008140 C12 C 0.425629810 0.210735540 0.378758410 C13 C 0.736748660 0.213881050 0.276604680 C14 C 0.607998550 0.415967150 0.145355860 C15 C 0.439794430 0.219133910 0.142314320 C16 C 0.503530850 0.232818140 0.319806240 C17 C 0.864142200 0.108043560 0.242784710 C18 C 0.660299300 0.272856230 0.428381970 C19 C 0.877809830 0.181889760 0.314347600 C20 C 0.590015640 0.341178010 0.184695150 C21 C 0.692877810 -0.010383830 0.058176220 C22 C 0.295751420 0.336992430 -0.071641070 C23 C 0.566922320 0.101738420 0.098220280 C24 C 0.580023430 0.173808880 0.167943250 C25 C 0.708822740 0.067523550 0.134388720 C26 C 0.994285810 0.002723530 0.210676490 C27 C 0.192159910 0.530385280 -0.305705490 C28 C 0.506623370 0.224688300 0.784996900 C29 C 0.848807970 -0.039287880 0.105564070 N1 N 0.480811440 0.527745620 -0.049260360 N2 N 0.731167880 0.284371100 0.819004410 N3 N 1.003566880 0.074230840 0.278134840 H1 H 0.849274510 0.323717140 0.426112650 H2 H 0.593167980 0.555674210 0.029183510 H3 H 0.857699870 0.321117400 0.676931510 H4 H 0.842872860 0.312932700 0.895198170 H5 H 0.305432470 0.179960270 0.299751970 H6 H 0.728496430 0.446717020 0.228891450 H7 H 0.319022970 0.188292680 0.058611930 H8 H 0.998261520 0.212680110 0.397840130 H9 H 0.173296690 0.308413030 -0.158515820 H10 H 0.449191290 0.069060580 0.014312130 H11 H 1.114576460 0.103328350 0.355726740 H12 H 0.845519850 -0.095698490 0.054219840 H13 H 0.450916000 0.208717430 0.837731080 H14 H 0.088306380 0.561220820 -0.420017450 H15 H 0.726190960 0.279345780 1.012047190 H16 H 0.372260880 0.623409420 -0.215564280 H17 H 1.111355680 -0.017789490 0.247305780 O1 O 0.022768810 0.418201430 -0.372225000 O2 O 0.558564400 -0.046625790 -0.036667010 O3 O 0.279374500 0.168750440 0.517740000 #END data_TH1_01657 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 3/4-y,1/4+x,1/4+z 3 -x,1/2-y,+z 4 1/4+y,1/4-x,1/4+z 5 1/2+x,1/2+y,1/2+z 6 1/4-y,3/4+x,3/4+z 7 1/2-x,-y,1/2+z 8 3/4+y,3/4-x,3/4+z 9 -x,-y,-z 10 1/4+y,3/4-x,3/4-z 11 +x,1/2+y,-z 12 3/4-y,3/4+x,3/4-z 13 1/2-x,1/2-y,1/2-z 14 3/4+y,1/4-x,1/4-z 15 1/2+x,+y,1/2-z 16 1/4-y,1/4+x,1/4-z _cell_length_a 19.8492 _cell_length_b 19.8492 _cell_length_c 26.0591 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.359564110 0.058213530 0.631127480 C2 C 0.519278780 0.147724710 0.457690420 C3 C 0.273922570 0.248078320 0.678385970 C4 C 0.392962690 0.045083650 0.535574340 C5 C 0.432634470 0.068309230 0.494324250 C6 C 0.135838520 0.262771960 0.694343710 C7 C 0.368112860 0.177435800 0.654965520 C8 C 0.247891130 0.314996150 0.694665420 C9 C 0.477186100 0.122794320 0.500907060 C10 C 0.230159140 0.193108180 0.671112980 C11 C 0.466134470 0.059196360 0.405907300 C12 C 0.481648180 0.153895780 0.549315670 C13 C 0.412864790 0.044611260 0.672126810 C14 C 0.255398630 0.129875410 0.655678170 C15 C 0.441515070 0.159017770 0.644296910 C16 C 0.442965470 0.131297380 0.589618790 C17 C 0.471702530 -0.018082740 0.736956820 C18 C 0.398428900 0.076530220 0.582492950 C19 C 0.419507660 -0.013610920 0.700412900 C20 C 0.323617840 0.122644020 0.647801170 C21 C 0.571634130 0.031935430 0.782904490 C22 C 0.343389080 0.239114120 0.670033030 C23 C 0.508325090 0.094904550 0.714985640 C24 C 0.457410150 0.099360210 0.679303390 C25 C 0.516403100 0.036068940 0.744479930 C26 C 0.529882070 -0.081760640 0.801767880 C27 C 0.175147890 0.317631770 0.702012450 C28 C 0.509929130 0.111292420 0.409656280 C29 C 0.574537110 -0.031573580 0.810887640 N1 N 0.161821010 0.202083800 0.679360870 N2 N 0.428339970 0.037812760 0.446637880 N3 N 0.479771340 -0.075916860 0.766041990 H1 H 0.325208390 0.015958790 0.625606140 H2 H 0.130598980 0.162682040 0.674134750 H3 H 0.358733880 0.002997700 0.530090790 H4 H 0.396425880 -0.001161910 0.442013720 H5 H 0.516413010 0.195714190 0.553131630 H6 H 0.221196660 0.087772290 0.650173640 H7 H 0.475814940 0.201212080 0.649808550 H8 H 0.385275440 -0.055688880 0.694906180 H9 H 0.375744460 0.282415440 0.675962590 H10 H 0.543554940 0.135693430 0.721695330 H11 H 0.447728670 -0.114601930 0.760595730 H12 H 0.613628300 -0.037727650 0.839418420 H13 H 0.539121550 0.127024340 0.376723760 H14 H 0.153074400 0.364957850 0.713861810 H15 H 0.458517310 0.031526060 0.370553550 H16 H 0.081716520 0.263762800 0.699609900 H17 H 0.531246410 -0.129286200 0.822169610 O1 O 0.285227890 0.363542330 0.701197080 O2 O 0.611108570 0.078607170 0.790041980 O3 O 0.558404290 0.195169580 0.462654620 #END data_TH1_01658 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,-y,1/2-z 3 -x,1/2+y,1/2-z 4 1/2-x,1/2-y,+z 5 -x,-y,-z 6 1/2-x,+y,1/2+z 7 +x,1/2-y,1/2+z 8 1/2+x,1/2+y,-z _cell_length_a 15.3607 _cell_length_b 18.424 _cell_length_c 20.3426 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.906024460 0.584235820 0.545006880 C2 C 0.841889960 0.861159690 0.418410120 C3 C 0.681880770 0.573853270 0.672421900 C4 C 0.892187410 0.659525920 0.438002010 C5 C 0.876261660 0.727778970 0.409046540 C6 C 0.574949540 0.451673080 0.675923150 C7 C 0.807748340 0.635266090 0.628024190 C8 C 0.605717790 0.574021980 0.717543270 C9 C 0.858775450 0.788907020 0.448388370 C10 C 0.700051130 0.513560570 0.632209470 C11 C 0.862369550 0.801152470 0.311835820 C12 C 0.857373270 0.781026910 0.517187480 C13 C 0.980366990 0.601765440 0.592293860 C14 C 0.772461540 0.513989040 0.589612990 C15 C 0.873855720 0.696372870 0.618820590 C16 C 0.872898230 0.714453700 0.545533720 C17 C 1.119827700 0.587727370 0.644100500 C18 C 0.890382080 0.653502570 0.505461020 C19 C 1.057664390 0.564380080 0.597691380 C20 C 0.825266180 0.574360610 0.587903650 C21 C 1.168341450 0.673435370 0.733467750 C22 C 0.737047840 0.634750150 0.669571060 C23 C 1.023684050 0.685399200 0.677681710 C24 C 0.962934650 0.662687750 0.632415770 C25 C 1.103282220 0.648311190 0.684353510 C26 C 1.259764780 0.572658260 0.695329760 C27 C 0.553841120 0.507812360 0.715845600 C28 C 0.845161910 0.862039470 0.346811250 C29 C 1.247942080 0.630442880 0.735509070 N1 N 0.645642060 0.453710670 0.635120800 N2 N 0.877578140 0.735696580 0.341354620 N3 N 1.198214630 0.551331600 0.650781340 H1 H 0.919505470 0.537227840 0.514064220 H2 H 0.658766860 0.410629020 0.606305140 H3 H 0.905615460 0.612688110 0.407198820 H4 H 0.890098890 0.691884240 0.313299440 H5 H 0.843707240 0.829119580 0.546098290 H6 H 0.785914870 0.467177990 0.558782650 H7 H 0.860388120 0.743308750 0.649715980 H8 H 1.071069650 0.517555800 0.566865670 H9 H 0.721292360 0.680287220 0.701147390 H10 H 1.012921410 0.731821150 0.709396100 H11 H 1.209915960 0.507995610 0.621928860 H12 H 1.297880980 0.645959080 0.770254950 H13 H 0.833398190 0.913032070 0.322013910 H14 H 0.497476540 0.504552860 0.747572020 H15 H 0.865081370 0.800751880 0.258629490 H16 H 0.537199840 0.402061000 0.673988330 H17 H 1.318452310 0.540076690 0.696136620 O1 O 0.588768900 0.626064750 0.752977120 O2 O 1.155125310 0.726119300 0.769029970 O3 O 0.826493600 0.915098640 0.451866740 #END data_TH1_01659 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,-z _cell_length_a 19.3895 _cell_length_b 10.8353 _cell_length_c 20.3652 _cell_angle_alpha 90.0 _cell_angle_beta 140.1732 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.318512670 1.005837320 0.186169150 C2 C 0.405352870 0.718059760 0.015468800 C3 C 0.638907610 1.025533570 0.501611320 C4 C 0.300807380 0.979236560 0.047302210 C5 C 0.323497820 0.906713190 0.008096610 C6 C 0.729475420 1.249874870 0.605757050 C7 C 0.488516210 0.912564800 0.346436470 C8 C 0.749750530 1.025433550 0.610283170 C9 C 0.380957110 0.795315530 0.056118120 C10 C 0.580449600 1.136038540 0.451860990 C11 C 0.310332770 0.875784270 -0.118190260 C12 C 0.415588480 0.757118400 0.144016270 C13 C 0.262061740 0.912878100 0.189566500 C14 C 0.475387970 1.135043660 0.348793570 C15 C 0.424865440 0.800318130 0.276361630 C16 C 0.393519610 0.827784850 0.182391220 C17 C 0.124080350 0.834771320 0.160075330 C18 C 0.335738490 0.939458300 0.133428330 C19 C 0.165323460 0.930356930 0.150548910 C20 C 0.430684280 1.024191150 0.297381110 C21 C 0.138077590 0.621644670 0.219187050 C22 C 0.591047050 0.913712240 0.447036330 C23 C 0.279421290 0.707995950 0.247783990 C24 C 0.319800650 0.801188610 0.238560760 C25 C 0.180770200 0.723098230 0.208688640 C26 C -0.015034930 0.758401150 0.129755310 C27 C 0.790000330 1.146991980 0.658057830 C28 C 0.365167570 0.767821640 -0.075722800 C29 C 0.035392960 0.648851590 0.175592930 N1 N 0.627762680 1.245940150 0.505765420 N2 N 0.289542660 0.944080750 -0.078377790 N3 N 0.027022970 0.849374090 0.121685040 H1 H 0.273934350 1.091992920 0.148363390 H2 H 0.585787170 1.324899180 0.470016890 H3 H 0.256409260 1.065061960 0.009670240 H4 H 0.248446690 1.023823840 -0.112611460 H5 H 0.459644190 0.670932690 0.179203860 H6 H 0.430954360 1.220838440 0.311104800 H7 H 0.469383890 0.714297700 0.314114680 H8 H 0.120943850 1.016188830 0.112901960 H9 H 0.638155180 0.830254490 0.487513130 H10 H 0.321100370 0.620953310 0.284785500 H11 H -0.013403980 0.929356340 0.086930900 H12 H 0.000050630 0.578702520 0.180783240 H13 H 0.380344430 0.715899630 -0.109028920 H14 H 0.870225670 1.153132190 0.737127950 H15 H 0.279851270 0.914196390 -0.185928830 H16 H 0.758003650 1.340957020 0.639956220 H17 H -0.091347770 0.780276560 0.096935160 O1 O 0.802036500 0.930070330 0.654999660 O2 O 0.186311860 0.523613000 0.261340840 O3 O 0.455371750 0.620671170 0.056259960 #END data_TH1_01660 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,+z 3 1/4-x,1/4+y,1/4+z 4 1/4+x,1/4-y,1/4+z 5 +x,1/2+y,1/2+z 6 -x,1/2-y,1/2+z 7 1/4-x,3/4+y,3/4+z 8 1/4+x,3/4-y,3/4+z 9 1/2+x,+y,1/2+z 10 1/2-x,-y,1/2+z 11 3/4-x,1/4+y,3/4+z 12 3/4+x,1/4-y,3/4+z 13 1/2+x,1/2+y,+z 14 1/2-x,1/2-y,+z 15 3/4-x,3/4+y,1/4+z 16 3/4+x,3/4-y,1/4+z _cell_length_a 16.6743 _cell_length_b 53.1379 _cell_length_c 16.3967 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.438840390 0.168124560 0.518295780 C2 C 0.607472030 0.201019280 0.808691560 C3 C 0.209865900 0.149026180 0.623968010 C4 C 0.524398880 0.201872120 0.591900740 C5 C 0.564727090 0.209212700 0.663643210 C6 C 0.066869830 0.167440450 0.559204430 C7 C 0.354457960 0.146702910 0.619237590 C8 C 0.133115810 0.141661730 0.663507890 C9 C 0.565144440 0.193479630 0.732698700 C10 C 0.210826670 0.164932360 0.555336330 C11 C 0.644199580 0.239691290 0.735923000 C12 C 0.524681830 0.170263780 0.729235690 C13 C 0.476509600 0.142456170 0.501177670 C14 C 0.283957670 0.171790850 0.518323820 C15 C 0.438700620 0.138702600 0.645101060 C16 C 0.485286990 0.163068940 0.659268360 C17 C 0.540815520 0.110171650 0.422272660 C18 C 0.485337470 0.179044430 0.590347410 C19 C 0.508158110 0.134585680 0.427919150 C20 C 0.354581500 0.162688320 0.550341440 C21 C 0.575408620 0.068270290 0.485170760 C22 C 0.283023770 0.140027930 0.655280390 C23 C 0.508357800 0.102638370 0.564425490 C24 C 0.476454740 0.126459850 0.570048320 C25 C 0.541137020 0.094055120 0.490392890 C26 C 0.605198230 0.078102770 0.342118680 C27 C 0.061749180 0.152226170 0.625274360 C28 C 0.646919740 0.225459280 0.804395510 C29 C 0.607382850 0.061679010 0.405249410 N1 N 0.138736150 0.173758680 0.524660610 N2 N 0.604582430 0.232051130 0.667238740 N3 N 0.573108150 0.101672300 0.349494630 H1 H 0.438895980 0.180458710 0.465140920 H2 H 0.139564460 0.185137430 0.475547400 H3 H 0.524437270 0.214152530 0.538941660 H4 H 0.604201850 0.243279410 0.617757530 H5 H 0.526120020 0.158584450 0.783419750 H6 H 0.284042210 0.184076170 0.465376720 H7 H 0.438639890 0.126388100 0.698177960 H8 H 0.508199240 0.146875510 0.374983040 H9 H 0.280247290 0.127817850 0.708166300 H10 H 0.509509450 0.089777950 0.615731190 H11 H 0.572814140 0.113235720 0.300830090 H12 H 0.633173540 0.043157790 0.397482930 H13 H 0.678764830 0.232027290 0.857772880 H14 H 0.003981600 0.147574910 0.651210210 H15 H 0.673144150 0.257891210 0.731583380 H16 H 0.014524790 0.175464180 0.529975120 H17 H 0.628653600 0.073543170 0.282312690 O1 O 0.131023550 0.127818780 0.723401290 O2 O 0.576229220 0.053933740 0.543864460 O3 O 0.608508200 0.187569710 0.869547070 #END data_TH1_01661 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,-z _cell_length_a 20.3565 _cell_length_b 16.3406 _cell_length_c 11.0105 _cell_angle_alpha 90.0 _cell_angle_beta 134.0676 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.291316720 0.479840780 0.820848210 C2 C 0.628222700 0.525034850 1.523572610 C3 C 0.121570990 0.377312520 0.884538050 C4 C 0.424528310 0.574372780 1.057958030 C5 C 0.506274220 0.582967330 1.229737590 C6 C -0.051314910 0.440547900 0.712650840 C7 C 0.260473110 0.381722910 0.944684940 C8 C 0.066779300 0.338914620 0.912544590 C9 C 0.542070180 0.516701560 1.342159700 C10 C 0.087407450 0.444120640 0.773896070 C11 C 0.632019090 0.667091680 1.456368810 C12 C 0.495108260 0.441542110 1.280793400 C13 C 0.312882790 0.405997490 0.768460140 C14 C 0.139953460 0.480047340 0.748276060 C15 C 0.356037530 0.356419220 1.026047260 C16 C 0.415313530 0.433042550 1.113178870 C17 C 0.324288860 0.328312660 0.598613080 C18 C 0.380107980 0.500072570 1.001613260 C19 C 0.300895720 0.401365810 0.629188350 C20 C 0.225355570 0.448783440 0.833219370 C21 C 0.384285590 0.183709550 0.677639470 C22 C 0.209089250 0.346733430 0.969528890 C23 C 0.370850000 0.267664110 0.849858020 C24 C 0.348050990 0.338913860 0.879894240 C25 C 0.359376570 0.261060850 0.708588520 C26 C 0.335114800 0.251615710 0.426673680 C27 C -0.022527650 0.376235700 0.817193900 C28 C 0.670088490 0.605858750 1.571018890 C29 C 0.369150460 0.184746940 0.527353260 N1 N 0.001258270 0.474081940 0.690437870 N2 N 0.552628800 0.656862650 1.290501870 N3 N 0.313063640 0.321632650 0.459681580 H1 H 0.264183990 0.531579820 0.734831670 H2 H -0.023051860 0.521888530 0.611327180 H3 H 0.397476940 0.625893900 0.972237530 H4 H 0.526889150 0.704196990 1.209839100 H5 H 0.524437290 0.391722190 1.370544630 H6 H 0.112955300 0.531584390 0.662609530 H7 H 0.383125690 0.304760570 1.111937310 H8 H 0.273862130 0.452911180 0.543528130 H9 H 0.233424470 0.295251240 1.053830150 H10 H 0.398007480 0.214807240 0.932082370 H11 H 0.287945320 0.369829080 0.381157080 H12 H 0.385931420 0.130247960 0.497841470 H13 H 0.732967120 0.615869170 1.701382010 H14 H -0.065723050 0.351070640 0.832088660 H15 H 0.662128690 0.727525220 1.489247860 H16 H -0.117425390 0.469075600 0.640793660 H17 H 0.323410100 0.253530260 0.314524480 O1 O 0.095369510 0.280640580 1.008523840 O2 O 0.414950310 0.124387190 0.772007140 O3 O 0.660518740 0.467993210 1.623593510 #END data_TH1_01662 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 3/4-y,1/4+x,1/4+z 3 -x,1/2-y,+z 4 1/4+y,1/4-x,1/4+z 5 1/2+x,1/2+y,1/2+z 6 1/4-y,3/4+x,3/4+z 7 1/2-x,-y,1/2+z 8 3/4+y,3/4-x,3/4+z 9 -x,-y,-z 10 1/4+y,3/4-x,3/4-z 11 +x,1/2+y,-z 12 3/4-y,3/4+x,3/4-z 13 1/2-x,1/2-y,1/2-z 14 3/4+y,1/4-x,1/4-z 15 1/2+x,+y,1/2-z 16 1/4-y,1/4+x,1/4-z _cell_length_a 23.1985 _cell_length_b 23.1985 _cell_length_c 20.493 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.404865030 -0.099846020 0.150233200 C2 C 0.426193580 -0.100793700 0.432195980 C3 C 0.529572210 0.031555700 0.102742400 C4 C 0.419893970 -0.157070710 0.257406270 C5 C 0.424869690 -0.155539890 0.325957280 C6 C 0.615032000 0.012823690 0.009503780 C7 C 0.447232730 -0.003635190 0.162880790 C8 C 0.571125140 0.078788370 0.088822540 C9 C 0.421016420 -0.102942090 0.359911670 C10 C 0.533005790 -0.021564370 0.069787320 C11 C 0.438653260 -0.205749970 0.427433780 C12 C 0.412115000 -0.051748180 0.324480910 C13 C 0.347247220 -0.069421090 0.139443880 C14 C 0.493367530 -0.066050010 0.083369960 C15 C 0.397593530 -0.002066670 0.211831310 C16 C 0.407250950 -0.053159550 0.257573830 C17 C 0.251774290 -0.055790370 0.096871150 C18 C 0.411196420 -0.106269110 0.224072410 C19 C 0.302294340 -0.089303830 0.101772140 C20 C 0.451157480 -0.056772960 0.129434310 C21 C 0.194193380 0.032907970 0.125134900 C22 C 0.485955950 0.039735240 0.149558460 C23 C 0.293923120 0.016359560 0.168060500 C24 C 0.343265110 -0.016290570 0.172897710 C25 C 0.247252390 -0.002805750 0.129936630 C26 C 0.156236520 -0.043008710 0.053677110 C27 C 0.614122470 0.064878270 0.039416250 C28 C 0.435350190 -0.156664790 0.463024510 C29 C 0.149106270 0.008285450 0.084195150 N1 N 0.575976670 -0.029487880 0.023742430 N2 N 0.433644640 -0.205848160 0.360954990 N3 N 0.205777780 -0.074537880 0.059384030 H1 H 0.407915890 -0.140834470 0.124411440 H2 H 0.578352720 -0.067530750 0.000220070 H3 H 0.422932090 -0.197888780 0.231666610 H4 H 0.436391570 -0.243434110 0.336559360 H5 H 0.409349390 -0.011967310 0.352053450 H6 H 0.496389920 -0.106884790 0.057661780 H7 H 0.394551980 0.038860230 0.237613870 H8 H 0.305348680 -0.130131520 0.076054490 H9 H 0.484471750 0.081114880 0.174072730 H10 H 0.289094080 0.057330350 0.192900550 H11 H 0.209107330 -0.112462850 0.035766050 H12 H 0.109390180 0.032217320 0.078711270 H13 H 0.439484310 -0.158001040 0.515571430 H14 H 0.645625350 0.097473040 0.027082180 H15 H 0.445429910 -0.247645340 0.449471240 H16 H 0.646637580 0.001707050 -0.027311080 H17 H 0.123233090 -0.061983150 0.023073550 O1 O 0.568855910 0.125403560 0.117045750 O2 O 0.189422410 0.079230630 0.153574500 O3 O 0.422972070 -0.055364700 0.462687960 #END data_TH1_01663 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 16.0747 _cell_length_b 15.8816 _cell_length_c 35.3414 _cell_angle_alpha 90.0 _cell_angle_beta 98.776 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.401515740 1.002519170 0.031588420 C2 C 0.464976860 1.145482140 0.184273480 C3 C 0.173772940 1.135428840 -0.013395310 C4 C 0.504336290 1.075077810 0.085317500 C5 C 0.517326390 1.109277300 0.122570830 C6 C 0.157004620 1.218685360 -0.083584660 C7 C 0.258107570 1.051386430 0.034971340 C8 C 0.093466480 1.179954860 -0.027147230 C9 C 0.452017540 1.109597540 0.144949970 C10 C 0.240161910 1.135011100 -0.035159560 C11 C 0.609174150 1.176757480 0.173737400 C12 C 0.373357700 1.075263600 0.129632300 C13 C 0.370066140 0.914053910 0.038796410 C14 C 0.316033860 1.092572090 -0.021842730 C15 C 0.279769300 1.002352630 0.072364780 C16 C 0.360564060 1.041861090 0.093278140 C17 C 0.364061560 0.763143330 0.035106300 C18 C 0.426682010 1.041928230 0.071106490 C19 C 0.400213670 0.839919580 0.025897560 C20 C 0.324283610 1.051451380 0.012833050 C21 C 0.259541640 0.681550260 0.067035790 C22 C 0.184099180 1.092837790 0.021927760 C23 C 0.268710720 0.838920140 0.069911720 C24 C 0.303916170 0.913913880 0.060950030 C25 C 0.298157600 0.762124720 0.057145420 C26 C 0.359124940 0.612022900 0.031039880 C27 C 0.090775620 1.221524030 -0.064080480 C28 C 0.549087520 1.179030390 0.196737140 C29 C 0.295642830 0.606639130 0.052101740 N1 N 0.229816350 1.176982920 -0.069909390 N2 N 0.594661640 1.143127590 0.137718130 N3 N 0.392904340 0.687470410 0.022579530 H1 H 0.452550320 1.002592610 0.014494560 H2 H 0.277401230 1.176601040 -0.085435420 H3 H 0.555152730 1.075140700 0.068280660 H4 H 0.641300850 1.142836510 0.121653940 H5 H 0.324378710 1.076471880 0.147581920 H6 H 0.366885280 1.092628500 -0.038859730 H7 H 0.228810120 1.002285640 0.089431790 H8 H 0.451044980 0.840015170 0.008869210 H9 H 0.131814580 1.094340200 0.037996210 H10 H 0.217903120 0.836001450 0.086817820 H11 H 0.440065630 0.688347540 0.006813240 H12 H 0.270246280 0.545994050 0.058309370 H13 H 0.562514660 1.206069710 0.225100240 H14 H 0.034011120 1.255054740 -0.075662460 H15 H 0.672009280 1.201356270 0.182500200 H16 H 0.156168670 1.249176780 -0.111055900 H17 H 0.386743320 0.557077700 0.019705470 O1 O 0.034858260 1.181067640 -0.008586580 O2 O 0.202012870 0.679343370 0.086208450 O3 O 0.408821500 1.146374470 0.204229990 #END data_TH1_01664 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 69.7386 _cell_length_b 14.1675 _cell_length_c 10.4259 _cell_angle_alpha 90.0 _cell_angle_beta 139.5142 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.154135640 0.180993520 0.189504830 C2 C 0.057162660 -0.086068900 -0.284856910 C3 C 0.153845370 0.245966960 -0.216201790 C4 C 0.104813810 0.127351790 0.041120370 C5 C 0.081622170 0.060945060 -0.075208850 C6 C 0.153364130 0.431874380 -0.306173370 C7 C 0.154168000 0.136033630 -0.037491610 C8 C 0.153764050 0.263154060 -0.357317840 C9 C 0.081498800 -0.015591870 -0.161905450 C10 C 0.153687020 0.321489150 -0.129300610 C11 C 0.035781030 0.006843710 -0.218042110 C12 C 0.104879310 -0.025031240 -0.130955710 C13 C 0.181211790 0.117610620 0.342216890 C14 C 0.153770620 0.304366790 0.004347470 C15 C 0.154426980 0.040164010 0.030882990 C16 C 0.127532150 0.039715530 -0.017469540 C17 C 0.227314380 0.064639370 0.664980320 C18 C 0.127389230 0.116249150 0.068763320 C19 C 0.203793890 0.129858000 0.543993320 C20 C 0.154008940 0.212513240 0.048745320 C21 C 0.252440790 -0.081105950 0.707237980 C22 C 0.154087380 0.152879520 -0.167896000 C23 C 0.204358590 -0.022509550 0.374453820 C24 C 0.181385230 0.041076960 0.256139520 C25 C 0.227755330 -0.011880300 0.581147360 C26 C 0.273482340 0.012863270 0.989613490 C27 C 0.153507900 0.362511750 -0.394841900 C28 C 0.034326390 -0.068291260 -0.305521640 C29 C 0.275252020 -0.062184910 0.918507640 N1 N 0.153447960 0.413020570 -0.177129580 N2 N 0.058580020 0.070062880 -0.105966090 N3 N 0.250371150 0.074924410 0.868433450 H1 H 0.154012730 0.240031020 0.255990670 H2 H 0.153335410 0.466951660 -0.114772990 H3 H 0.104699500 0.186169510 0.107367150 H4 H 0.058712460 0.124884050 -0.043800460 H5 H 0.104134660 -0.084709520 -0.199731140 H6 H 0.153648180 0.363150460 0.070608050 H7 H 0.154548370 -0.018780130 -0.035515880 H8 H 0.203665710 0.188675020 0.610170170 H9 H 0.154205960 0.096303620 -0.237289260 H10 H 0.205351360 -0.082142770 0.314503630 H11 H 0.250010520 0.129728850 0.928100960 H12 H 0.293826950 -0.110029100 1.018212170 H13 H 0.015994530 -0.117068770 -0.393325170 H14 H 0.153433930 0.379706740 -0.496289280 H15 H 0.019030170 0.021192480 -0.231695840 H16 H 0.153173720 0.506068070 -0.332212980 H17 H 0.290211190 0.028056540 1.146060130 O1 O 0.153891490 0.198261570 -0.434678140 O2 O 0.253233180 -0.148267020 0.636968510 O3 O 0.056650200 -0.153264240 -0.361754050 #END data_TH1_01665 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,+z 3 1/4-x,1/4+y,1/4+z 4 1/4+x,1/4-y,1/4+z 5 +x,1/2+y,1/2+z 6 -x,1/2-y,1/2+z 7 1/4-x,3/4+y,3/4+z 8 1/4+x,3/4-y,3/4+z 9 1/2+x,+y,1/2+z 10 1/2-x,-y,1/2+z 11 3/4-x,1/4+y,3/4+z 12 3/4+x,1/4-y,3/4+z 13 1/2+x,1/2+y,+z 14 1/2-x,1/2-y,+z 15 3/4-x,3/4+y,1/4+z 16 3/4+x,3/4-y,1/4+z _cell_length_a 23.1665 _cell_length_b 20.9948 _cell_length_c 25.3624 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.568555380 0.291170470 0.475713290 C2 C 0.352963350 0.197792780 0.562503160 C3 C 0.689096810 0.190293820 0.574878000 C4 C 0.468119530 0.240067780 0.460814210 C5 C 0.416278640 0.217844230 0.483397920 C6 C 0.780173390 0.120524980 0.532177180 C7 C 0.605484700 0.257199910 0.561864760 C8 C 0.729008930 0.156706670 0.611422480 C9 C 0.407455080 0.221075210 0.538239770 C10 C 0.696826720 0.187180260 0.519894160 C11 C 0.322483780 0.170509220 0.472637370 C12 C 0.451152200 0.246833910 0.570345810 C13 C 0.571391470 0.359263980 0.496784130 C14 C 0.658720390 0.219226720 0.485609680 C15 C 0.553317130 0.297673140 0.577191330 C16 C 0.501777460 0.268544670 0.548373410 C17 C 0.582230730 0.472924450 0.492991590 C18 C 0.510087580 0.265028030 0.493241210 C19 C 0.580861220 0.413365620 0.467331860 C20 C 0.613735530 0.253687320 0.506725220 C21 C 0.575404750 0.539682550 0.575362560 C22 C 0.642721360 0.225893740 0.595266770 C23 C 0.564463480 0.421005070 0.576895140 C24 C 0.563115720 0.362834360 0.551918510 C25 C 0.574051890 0.477141940 0.547870550 C26 C 0.593233310 0.586685480 0.488288290 C27 C 0.775175670 0.121575660 0.585377870 C28 C 0.311268540 0.172236050 0.525029400 C29 C 0.585694480 0.594054580 0.540893070 N1 N 0.742503010 0.152107130 0.499945380 N2 N 0.373204150 0.192456930 0.451903520 N3 N 0.591663870 0.528249320 0.464531920 H1 H 0.574944130 0.288441780 0.433174360 H2 H 0.747952990 0.149945280 0.460590270 H3 H 0.474501510 0.237356850 0.418444300 H4 H 0.379611230 0.190188190 0.412673020 H5 H 0.443035920 0.248645990 0.612411790 H6 H 0.665067110 0.216522090 0.443235040 H7 H 0.546939660 0.300392830 0.619666350 H8 H 0.587227120 0.410630600 0.424960990 H9 H 0.637951380 0.227349740 0.637767650 H10 H 0.558327040 0.425858430 0.619075700 H11 H 0.597506020 0.525119870 0.425268400 H12 H 0.587181960 0.640933390 0.558521440 H13 H 0.270718690 0.154496530 0.540227510 H14 H 0.805675110 0.096089920 0.609817870 H15 H 0.292040460 0.151710590 0.444201840 H16 H 0.814178650 0.094696520 0.512125360 H17 H 0.600922100 0.626506230 0.462056990 O1 O 0.722986590 0.158826530 0.659474920 O2 O 0.568386580 0.544352160 0.623178170 O3 O 0.344458030 0.200178500 0.610232800 #END data_TH1_01666 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 -x,-y,-z 4 +x,-y,1/2+z _cell_length_a 13.3435 _cell_length_b 10.5567 _cell_length_c 20.7092 _cell_angle_alpha 90.0 _cell_angle_beta 81.9512 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.661910930 0.281361010 0.137730240 C2 C 1.014949110 0.199191060 -0.055177230 C3 C 0.568985440 0.648318810 0.076219420 C4 C 0.761650610 0.136822310 0.050230660 C5 C 0.848544810 0.120357390 0.003765760 C6 C 0.370081860 0.694811350 0.056041940 C7 C 0.694457370 0.503200430 0.106409600 C8 C 0.542283360 0.777096610 0.055039470 C9 C 0.922995480 0.215491080 -0.006319020 C10 C 0.495908890 0.551505390 0.085981670 C11 C 0.945360820 -0.008558730 -0.078125060 C12 C 0.909578230 0.327583710 0.030657610 C13 C 0.708392030 0.311338530 0.199328720 C14 C 0.522071310 0.429741430 0.106079190 C15 C 0.798399670 0.458652240 0.120017830 C16 C 0.824816100 0.343820140 0.076026720 C17 C 0.734209010 0.293085650 0.311403110 C18 C 0.750626730 0.247535150 0.085678070 C19 C 0.683977460 0.254166350 0.259233500 C20 C 0.620341960 0.406825630 0.116041220 C21 C 0.861686700 0.430719390 0.357160970 C22 C 0.668783950 0.621988520 0.086796320 C23 C 0.831510430 0.445518650 0.240714510 C24 C 0.782558310 0.407659470 0.189741920 C25 C 0.808213540 0.388891020 0.302509330 C26 C 0.758827520 0.273240770 0.423797040 C27 C 0.436643070 0.792033720 0.045789090 C28 C 1.019736030 0.079109590 -0.090203260 C29 C 0.830666650 0.364737900 0.418525950 N1 N 0.397759000 0.577699440 0.075532080 N2 N 0.861944590 0.010161620 -0.032706390 N3 N 0.711433540 0.237539200 0.372272210 H1 H 0.604693320 0.207043490 0.145152930 H2 H 0.345592660 0.508285840 0.082547600 H3 H 0.704637750 0.062822060 0.057638130 H4 H 0.808574460 -0.057780390 -0.025412550 H5 H 0.968254830 0.399000680 0.021731790 H6 H 0.465103570 0.355686170 0.113478660 H7 H 0.855527100 0.532861270 0.112602370 H8 H 0.626975900 0.180149180 0.266611780 H9 H 0.723257740 0.698545220 0.078860320 H10 H 0.888822370 0.518996950 0.235457070 H11 H 0.658455220 0.169006870 0.378526040 H12 H 0.866781800 0.390878600 0.460201760 H13 H 1.084811950 0.061497160 -0.126458760 H14 H 0.412420090 0.883604450 0.030373350 H15 H 0.947602940 -0.098300650 -0.103644640 H16 H 0.291320390 0.704110600 0.049422920 H17 H 0.734800620 0.223185960 0.468972910 O1 O 0.604914480 0.862758510 0.046249110 O2 O 0.926411510 0.514115340 0.350392710 O3 O 1.080699260 0.281038710 -0.064700480 #END data_TH1_01667 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 3/4-y,1/4+x,1/4+z 3 -x,1/2-y,+z 4 1/4+y,1/4-x,1/4+z 5 1/2+x,1/2+y,1/2+z 6 1/4-y,3/4+x,3/4+z 7 1/2-x,-y,1/2+z 8 3/4+y,3/4-x,3/4+z 9 -x,-y,-z 10 1/4+y,3/4-x,3/4-z 11 +x,1/2+y,-z 12 3/4-y,3/4+x,3/4-z 13 1/2-x,1/2-y,1/2-z 14 3/4+y,1/4-x,1/4-z 15 1/2+x,+y,1/2-z 16 1/4-y,1/4+x,1/4-z _cell_length_a 28.5963 _cell_length_b 28.5963 _cell_length_c 12.1577 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.868449800 0.055570290 0.031036690 C2 C 0.915739800 0.221047200 0.283389410 C3 C 0.963458650 0.072149800 -0.241796070 C4 C 0.891951220 0.092820440 0.217175170 C5 C 0.903280990 0.133845170 0.275732370 C6 C 1.022020510 -0.000375640 -0.308844030 C7 C 0.903832150 0.100976440 -0.118496760 C8 C 0.995321390 0.080321960 -0.336525550 C9 C 0.903848540 0.177546850 0.222490070 C10 C 0.962661190 0.028857620 -0.186750630 C11 C 0.925176850 0.170903430 0.445667930 C12 C 0.892938970 0.179789650 0.109746330 C13 C 0.821091070 0.068370320 -0.018698390 C14 C 0.932299450 0.021493600 -0.097027990 C15 C 0.869254990 0.135914910 -0.069296720 C16 C 0.881874800 0.139785800 0.052461800 C17 C 0.739957400 0.058727380 -0.064318060 C18 C 0.881429460 0.096120260 0.106919610 C19 C 0.780991030 0.041788140 -0.013844250 C20 C 0.903376070 0.057333390 -0.063940970 C21 C 0.696835030 0.120360010 -0.172407200 C22 C 0.933487260 0.108100010 -0.206054460 C23 C 0.781419710 0.128498680 -0.122438110 C24 C 0.821501920 0.112020440 -0.073227130 C25 C 0.739893650 0.102137170 -0.118879900 C26 C 0.658704840 0.048348330 -0.109124790 C27 C 1.024516450 0.040377690 -0.365307760 C28 C 0.926359300 0.213983710 0.399454580 C29 C 0.656275360 0.089764760 -0.162869140 N1 N 0.992197570 -0.006454680 -0.222109390 N2 N 0.914043160 0.131745600 0.386683570 N3 N 0.699040500 0.032859760 -0.060959990 H1 H 0.868114420 0.021889950 0.073095160 H2 H 0.991568350 -0.037403560 -0.182603710 H3 H 0.891614470 0.059265050 0.259036090 H4 H 0.913618160 0.100438660 0.424612010 H5 H 0.893690040 0.213954840 0.071160390 H6 H 0.931953450 -0.012048740 -0.055109500 H7 H 0.869593620 0.169543950 -0.111293120 H8 H 0.780669650 0.008239990 0.028049430 H9 H 0.934939560 0.141012470 -0.250159170 H10 H 0.780223650 0.161767800 -0.165080510 H11 H 0.699165950 0.001808160 -0.021875810 H12 H 0.623841290 0.101050280 -0.200142740 H13 H 0.935299580 0.244297300 0.448320440 H14 H 1.048480720 0.044102120 -0.433571290 H15 H 0.932952610 0.164972460 0.531741160 H16 H 1.043426870 -0.030425230 -0.329018000 H17 H 0.628946940 0.025156690 -0.101189640 O1 O 0.996543360 0.117821690 -0.385571850 O2 O 0.696073290 0.158116040 -0.220405640 O3 O 0.916440230 0.259476350 0.238437700 #END data_TH1_01668 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,+z 3 1/4-x,1/4+y,1/4+z 4 1/4+x,1/4-y,1/4+z 5 +x,1/2+y,1/2+z 6 -x,1/2-y,1/2+z 7 1/4-x,3/4+y,3/4+z 8 1/4+x,3/4-y,3/4+z 9 1/2+x,+y,1/2+z 10 1/2-x,-y,1/2+z 11 3/4-x,1/4+y,3/4+z 12 3/4+x,1/4-y,3/4+z 13 1/2+x,1/2+y,+z 14 1/2-x,1/2-y,+z 15 3/4-x,3/4+y,1/4+z 16 3/4+x,3/4-y,1/4+z _cell_length_a 23.6576 _cell_length_b 47.9944 _cell_length_c 10.6077 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.186953150 0.291519160 0.384004200 C2 C 0.147478050 0.404114920 0.561847810 C3 C 0.271916240 0.309388200 0.033378180 C4 C 0.194677940 0.328101610 0.562662070 C5 C 0.184381010 0.355669200 0.602457710 C6 C 0.374335310 0.284133460 -0.028460670 C7 C 0.194864900 0.315370990 0.180297100 C8 C 0.298829190 0.316523440 -0.089122910 C9 C 0.158553370 0.374988320 0.520926240 C10 C 0.297305190 0.290324360 0.116802430 C11 C 0.190140780 0.390747170 0.763843380 C12 C 0.143095060 0.366421210 0.398828110 C13 C 0.128184470 0.282254210 0.341531810 C14 C 0.271403460 0.283709120 0.232713500 C15 C 0.139160580 0.326825610 0.231483700 C16 C 0.153114190 0.339524150 0.359824190 C17 C 0.046623100 0.252603270 0.328750170 C18 C 0.179078570 0.320329490 0.442639680 C19 C 0.101085860 0.258081180 0.376715080 C20 C 0.220807150 0.296190820 0.263214620 C21 C -0.037157840 0.265969970 0.194971880 C22 C 0.220205380 0.321801550 0.067203970 C23 C 0.049032290 0.296047130 0.211943870 C24 C 0.102190770 0.301427380 0.258659250 C25 C 0.020263730 0.271522920 0.246155800 C26 C -0.034621160 0.222592290 0.317293190 C27 C 0.352180040 0.302273630 -0.112873050 C28 C 0.165485440 0.410336350 0.690193910 C29 C -0.062321810 0.239900170 0.237580000 N1 N 0.348195400 0.278142450 0.083257740 N2 N 0.199559130 0.364162170 0.722549600 N3 N 0.018211340 0.228484790 0.362241530 H1 H 0.206989990 0.276719260 0.447938420 H2 H 0.366286380 0.264507270 0.143092450 H3 H 0.214636700 0.313353430 0.626313960 H4 H 0.218037060 0.350304620 0.780727350 H5 H 0.123299370 0.381789940 0.338342250 H6 H 0.291346220 0.268968570 0.296426610 H7 H 0.119158210 0.341603850 0.167643130 H8 H 0.121057490 0.243342820 0.440393520 H9 H 0.201749360 0.336388570 0.000925820 H10 H 0.027594520 0.310186700 0.148192490 H11 H 0.037152510 0.214976280 0.421351430 H12 H -0.104096990 0.234651270 0.203646810 H13 H 0.158608770 0.431195930 0.725593820 H14 H 0.373887020 0.306579940 -0.200465240 H15 H 0.203788850 0.394979580 0.859414590 H16 H 0.413913860 0.273351290 -0.044455820 H17 H -0.052632560 0.203140680 0.349972600 O1 O 0.277369430 0.333098590 -0.163121130 O2 O -0.060845900 0.282201580 0.122818980 O3 O 0.125022990 0.421269690 0.492147660 #END data_TH1_01669 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 9.6904 _cell_length_b 19.919 _cell_length_c 13.7946 _cell_angle_alpha 90.0 _cell_angle_beta 83.4346 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.103919200 0.195990850 0.333874950 C2 C 0.294081490 -0.033277740 0.541173420 C3 C 0.060734860 0.103531470 0.056168160 C4 C 0.078660870 0.119654460 0.486862050 C5 C 0.127906540 0.063576300 0.534960370 C6 C -0.182521770 0.116617190 -0.032263580 C7 C 0.190545710 0.128331310 0.191238340 C8 C 0.053104120 0.070315030 -0.039610560 C9 C 0.241230170 0.025952650 0.491150440 C10 C -0.051890300 0.140852000 0.101666760 C11 C 0.110744790 -0.009484950 0.674613670 C12 C 0.304948970 0.045057560 0.398464170 C13 C 0.235730640 0.238050900 0.312629610 C14 C -0.043501750 0.172147640 0.192486850 C15 C 0.313541480 0.127283240 0.251316030 C16 C 0.257022220 0.099773390 0.351410180 C17 C 0.378541930 0.336758340 0.308671120 C18 C 0.143135730 0.137128780 0.396220900 C19 C 0.248941420 0.305248830 0.333129850 C20 C 0.076694540 0.165668150 0.236140050 C21 C 0.630006330 0.332879230 0.237855090 C22 C 0.182174220 0.097823180 0.102594410 C23 C 0.476084420 0.231588620 0.243956410 C24 C 0.349670690 0.200752690 0.267771890 C25 C 0.492832750 0.300192530 0.263981960 C26 C 0.519673100 0.436222070 0.305426620 C27 C -0.078089700 0.080045410 -0.079896610 C28 C 0.219157070 -0.047772220 0.636582930 C29 C 0.633626260 0.403979680 0.262382010 N1 N -0.171265090 0.146378610 0.055803430 N2 N 0.065389540 0.044645220 0.626167710 N3 N 0.395331040 0.404266540 0.328281040 H1 H 0.016042290 0.224790810 0.368481570 H2 H -0.251724220 0.173107470 0.088489900 H3 H -0.008870890 0.148353910 0.521305480 H4 H -0.015685910 0.071635810 0.657375720 H5 H 0.391934670 0.015057590 0.366709390 H6 H -0.131007780 0.200839450 0.226985040 H7 H 0.401278320 0.098523360 0.216758710 H8 H 0.161386200 0.333922340 0.367595260 H9 H 0.267028030 0.068752990 0.065672460 H10 H 0.566057880 0.204846180 0.209501720 H11 H 0.313412300 0.430333560 0.360260220 H12 H 0.730540420 0.430662830 0.245197280 H13 H 0.252577140 -0.090291930 0.676719370 H14 H -0.090178030 0.057112080 -0.149490400 H15 H 0.053841390 -0.019469160 0.745372410 H16 H -0.280709420 0.124396860 -0.061041420 H17 H 0.520370380 0.489015290 0.324189780 O1 O 0.150160040 0.037545530 -0.080441390 O2 O 0.730889580 0.301867710 0.198830560 O3 O 0.392721380 -0.066735750 0.504176870 #END data_TH1_01670 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,+y,1/2-z 4 1/2-x,1/2-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,-y,1/2+z 8 1/2+x,1/2+y,1/2-z _cell_length_a 23.5764 _cell_length_b 11.6603 _cell_length_c 21.6324 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.633401730 0.304042120 0.745381840 C2 C 0.814151000 0.115623500 0.594541880 C3 C 0.570383750 -0.006848500 0.828854660 C4 C 0.738679830 0.307701830 0.711251680 C5 C 0.781492600 0.259556360 0.673864320 C6 C 0.555273570 -0.024911490 0.956285290 C7 C 0.598688240 0.105979600 0.740442520 C8 C 0.548483390 -0.116609160 0.854453390 C9 C 0.769351880 0.167092860 0.634186840 C10 C 0.583298170 0.086287860 0.867777230 C11 C 0.878632710 0.257718790 0.639955790 C12 C 0.713785960 0.123161170 0.632296770 C13 C 0.587857850 0.333185040 0.697670280 C14 C 0.604033430 0.189976400 0.842998070 C15 C 0.609861350 0.133169590 0.672443180 C16 C 0.671947560 0.170039730 0.668755640 C17 C 0.519332770 0.449847380 0.644839470 C18 C 0.684705330 0.262880850 0.708395790 C19 C 0.560574990 0.436984160 0.691530030 C20 C 0.611489100 0.198854230 0.780042820 C21 C 0.462763250 0.370670130 0.555647300 C22 C 0.578451990 0.004845240 0.764709010 C23 C 0.534782880 0.253096650 0.612477410 C24 C 0.575045230 0.240383880 0.658023500 C25 C 0.506176040 0.358119040 0.605051790 C26 C 0.450913240 0.568193810 0.592594390 C27 C 0.542043240 -0.117661400 0.921458850 C28 C 0.869796610 0.168805120 0.600833650 C29 C 0.436274010 0.483486800 0.552833860 N1 N 0.575316380 0.074523340 0.930884720 N2 N 0.836217210 0.302590660 0.675636020 N3 N 0.491107320 0.553095660 0.637425740 H1 H 0.643270540 0.375667720 0.775959490 H2 H 0.584583780 0.141275500 0.958648640 H3 H 0.748492150 0.379044560 0.741717170 H4 H 0.844809660 0.368749250 0.704062670 H5 H 0.705814780 0.051948790 0.601277920 H6 H 0.613869360 0.261343580 0.873437930 H7 H 0.600008810 0.061646260 0.641915370 H8 H 0.570412370 0.508309120 0.721998000 H9 H 0.568111650 -0.068423500 0.735998020 H10 H 0.523685070 0.184152400 0.581113280 H11 H 0.500588170 0.618614710 0.665947190 H12 H 0.404301190 0.498093150 0.517855870 H13 H 0.904233680 0.135205090 0.573210150 H14 H 0.526276890 -0.195121170 0.942933880 H15 H 0.919666330 0.298333370 0.645246330 H16 H 0.550769480 -0.024085870 1.006114480 H17 H 0.431704260 0.652540950 0.591211560 O1 O 0.536991690 -0.198804100 0.821286620 O2 O 0.450680370 0.291706110 0.520508200 O3 O 0.804416350 0.034956200 0.559661820 #END data_TH1_01671 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,+y,1/2-z 4 1/2-x,1/2-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,-y,1/2+z 8 1/2+x,1/2+y,1/2-z _cell_length_a 18.2298 _cell_length_b 17.704 _cell_length_c 21.3287 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.645613000 0.856366740 0.152501600 C2 C 0.589373700 0.542304760 0.213045870 C3 C 0.462271350 0.900141670 0.029901040 C4 C 0.630224210 0.751785460 0.236383980 C5 C 0.616359990 0.674973120 0.249219210 C6 C 0.370974610 1.024589690 0.047823450 C7 C 0.567042540 0.826453060 0.062525660 C8 C 0.400094370 0.911755650 -0.014186100 C9 C 0.604043610 0.623440060 0.200084340 C10 C 0.475135890 0.950599800 0.079697210 C11 C 0.601324840 0.574923570 0.324397410 C12 C 0.605737590 0.649617140 0.137803430 C13 C 0.710446620 0.851270650 0.107319460 C14 C 0.534269230 0.939041510 0.121215360 C15 C 0.623013320 0.762265690 0.060839540 C16 C 0.619257630 0.724566320 0.125187930 C17 C 0.829933740 0.879468580 0.066103180 C18 C 0.631542560 0.775726860 0.174965390 C19 C 0.775324510 0.890712730 0.111979680 C20 C 0.579354550 0.877554780 0.112339410 C21 C 0.875627040 0.816407280 -0.032395670 C22 C 0.509302560 0.837825660 0.022047870 C23 C 0.751569000 0.789246980 0.012772570 C24 C 0.698206840 0.800152410 0.057503560 C25 C 0.818442370 0.828729590 0.016258620 C26 C 0.949785080 0.908558890 0.025640950 C27 C 0.355575670 0.978255260 -0.000963960 C28 C 0.589051970 0.522480140 0.279367990 C29 C 0.942234300 0.860644560 -0.023442360 N1 N 0.428757650 1.011873000 0.087308280 N2 N 0.614642020 0.649050790 0.310463360 N3 N 0.895795770 0.918250130 0.069408230 H1 H 0.655083310 0.895814020 0.190926200 H2 H 0.438065330 1.047906000 0.122970060 H3 H 0.639657930 0.791097220 0.274643880 H4 H 0.623465450 0.686023720 0.345547490 H5 H 0.596036510 0.608533510 0.101042380 H6 H 0.543723380 0.978319040 0.159495880 H7 H 0.613551430 0.722878940 0.022473480 H8 H 0.784738220 0.930004780 0.150257130 H9 H 0.497927510 0.800031100 -0.016738150 H10 H 0.744413850 0.750602690 -0.026172550 H11 H 0.903900460 0.954528130 0.105113420 H12 H 0.985957640 0.854221550 -0.057300980 H13 H 0.578670740 0.464255970 0.291895940 H14 H 0.309450360 0.989836960 -0.031373660 H15 H 0.601309570 0.561259890 0.373900050 H16 H 0.338532390 1.074245990 0.058378200 H17 H 0.998852560 0.941884780 0.033065130 O1 O 0.387956430 0.868390700 -0.057876470 O2 O 0.866644800 0.772434390 -0.076224260 O3 O 0.578479660 0.496499580 0.170857570 #END data_TH1_01672 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,1/2+y,1/2-z 4 1/2-x,-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,1/2-y,1/2+z 8 1/2+x,+y,1/2-z _cell_length_a 15.9419 _cell_length_b 24.9685 _cell_length_c 18.8032 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.551848070 0.886179980 0.188748130 C2 C 0.700386310 0.942856750 0.460050060 C3 C 0.768073620 0.818407180 0.084214810 C4 C 0.547295280 0.882397060 0.326339820 C5 C 0.585300950 0.896956930 0.391232010 C6 C 0.761305210 0.718241850 0.018999650 C7 C 0.698766230 0.888625090 0.150199370 C8 C 0.845024040 0.797523070 0.049161170 C9 C 0.659740850 0.927262360 0.391948330 C10 C 0.693214690 0.788523170 0.084694360 C11 C 0.585278660 0.895114530 0.519107240 C12 C 0.695872820 0.942890820 0.326895460 C13 C 0.541804580 0.940490130 0.152319220 C14 C 0.620616020 0.808723050 0.118085620 C15 C 0.689428400 0.942204200 0.188618250 C16 C 0.658869020 0.928714990 0.263509680 C17 C 0.470774440 1.011217880 0.090167210 C18 C 0.584117420 0.898276750 0.263537880 C19 C 0.469486880 0.960025640 0.121804970 C20 C 0.623993810 0.858208300 0.150293370 C21 C 0.546886600 1.095999120 0.056512440 C22 C 0.769561350 0.868846870 0.117580360 C23 C 0.617670880 1.020909540 0.121328440 C24 C 0.616532210 0.970952730 0.152228220 C25 C 0.544771790 1.041964120 0.089715900 C26 C 0.398419250 1.081539880 0.027915920 C27 C 0.835233170 0.744913730 0.016621330 C28 C 0.656817320 0.924187290 0.523523950 C29 C 0.467426160 1.113138220 0.025666790 N1 N 0.691942740 0.738897300 0.051817500 N2 N 0.549899200 0.881623960 0.455334200 N3 N 0.399132750 1.032039830 0.059010030 H1 H 0.494177080 0.862692740 0.188802730 H2 H 0.638311220 0.717583250 0.052224040 H3 H 0.489851900 0.859000860 0.326370240 H4 H 0.496637340 0.859938510 0.454695970 H5 H 0.753181330 0.966189490 0.329254860 H6 H 0.563157410 0.785342070 0.118153480 H7 H 0.747015860 0.965652240 0.188564020 H8 H 0.412054180 0.936618790 0.121864260 H9 H 0.828150730 0.890858510 0.116279190 H10 H 0.673614340 1.045570160 0.120096880 H11 H 0.346255730 1.009970380 0.059393320 H12 H 0.464863410 1.152115560 0.000668030 H13 H 0.683267510 0.934218500 0.574789690 H14 H 0.889000030 0.727496620 -0.009752650 H15 H 0.552029730 0.880903170 0.565665910 H16 H 0.752837630 0.679130220 -0.004867040 H17 H 0.338849890 1.093588200 0.005293210 O1 O 0.910900990 0.822962650 0.048186110 O2 O 0.610786880 1.123417390 0.055555750 O3 O 0.765311730 0.969252390 0.461790440 #END data_TH1_01673 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,-z _cell_length_a 11.1674 _cell_length_b 15.3858 _cell_length_c 11.8069 _cell_angle_alpha 81.7792 _cell_angle_beta 112.0295 _cell_angle_gamma 69.4264 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.113346940 0.235648750 0.808609500 C2 C -0.333825090 0.582047660 0.378990070 C3 C 0.241756370 0.042309140 0.601356610 C4 C 0.003625520 0.422062250 0.696468180 C5 C -0.106951010 0.504583100 0.590429090 C6 C 0.529922220 -0.059300060 0.659563280 C7 C 0.062063730 0.155334380 0.643260770 C8 C 0.278230180 -0.023116420 0.525979360 C9 C -0.216654540 0.495546800 0.491279560 C10 C 0.349681090 0.053106120 0.700075640 C11 C -0.215000310 0.677260830 0.480632840 C12 C -0.214582440 0.402845110 0.499321900 C13 C 0.027541320 0.196315030 0.857170800 C14 C 0.313861860 0.115337520 0.770949750 C15 C -0.088162560 0.216983660 0.626608680 C16 C -0.106742110 0.322223450 0.602740890 C17 C -0.039904150 0.136452180 1.011362510 C18 C 0.002778070 0.332307710 0.701663940 C19 C 0.049169840 0.171965500 0.982441740 C20 C 0.171488780 0.165514810 0.742156990 C21 C -0.243940720 0.088613840 0.943184370 C22 C 0.097225240 0.094559720 0.574191000 C23 C -0.168804160 0.151486180 0.786739700 C24 C -0.081966060 0.186154120 0.758335710 C25 C -0.149343250 0.125987490 0.913843120 C26 C -0.105624210 0.076652790 1.167402550 C27 C 0.431456120 -0.072956340 0.563510620 C28 C -0.323583820 0.673611480 0.382145620 C29 C -0.212715730 0.064851320 1.078229520 N1 N 0.491819940 0.001594190 0.726586290 N2 N -0.109254570 0.595900650 0.582235560 N3 N -0.020996140 0.111290910 1.136359710 H1 H 0.197822400 0.243472590 0.884900340 H2 H 0.568868130 0.009428760 0.797264600 H3 H 0.087792380 0.429822550 0.772478390 H4 H -0.030646910 0.602195840 0.653284950 H5 H -0.300552630 0.398328770 0.421437160 H6 H 0.397969580 0.123153650 0.846949460 H7 H -0.172504160 0.209170790 0.550427710 H8 H 0.133329750 0.179761200 1.058412000 H9 H 0.016694440 0.084654680 0.497626710 H10 H -0.253973120 0.142578650 0.713874270 H11 H 0.057377670 0.118836450 1.205986170 H12 H -0.277818200 0.037269230 1.105819360 H13 H -0.405666570 0.739282210 0.303104120 H14 H 0.465001720 -0.121630140 0.512262620 H15 H -0.205615910 0.744598410 0.484656490 H16 H 0.644194700 -0.095682930 0.688793660 H17 H -0.080839830 0.059399180 1.268157060 O1 O 0.185688730 -0.033492130 0.439520560 O2 O -0.339917020 0.078937810 0.859517700 O3 O -0.430403780 0.575669780 0.291553700 #END data_TH1_01674 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,-z _cell_length_a 13.9884 _cell_length_b 12.4247 _cell_length_c 25.8158 _cell_angle_alpha 90.0 _cell_angle_beta 157.7277 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.200850310 0.371950770 0.033692700 C2 C -0.632083580 0.656889560 -0.432950280 C3 C 0.640565150 0.581768450 0.352008710 C4 C -0.280860880 0.405238760 -0.212454060 C5 C -0.478253160 0.476839470 -0.323771880 C6 C 0.809645690 0.515354890 0.533908150 C7 C 0.412906590 0.542890440 0.159000230 C8 C 0.791331690 0.658325760 0.459256030 C9 C -0.425495070 0.580687390 -0.316213690 C10 C 0.583664490 0.477918110 0.341855640 C11 C -0.922844740 0.513621020 -0.552009100 C12 C -0.172523640 0.612258760 -0.195803910 C13 C 0.351017380 0.369971360 0.058497000 C14 C 0.440579960 0.405977290 0.239764230 C15 C 0.303408450 0.563461860 0.050261410 C16 C 0.020373700 0.542485670 -0.087054250 C17 C 0.567229060 0.291563860 0.094406860 C18 C -0.035201580 0.438419970 -0.095981510 C19 C 0.429410260 0.279366020 0.071641730 C20 C 0.357103630 0.438826680 0.149932250 C21 C 0.769246480 0.408558220 0.127572530 C22 C 0.552592340 0.612996090 0.258712250 C23 C 0.541330560 0.485749090 0.089726310 C24 C 0.406810940 0.473998520 0.067511070 C25 C 0.624041450 0.394694310 0.103589080 C26 C 0.782873360 0.211334380 0.130247340 C27 C 0.870926150 0.616250980 0.549268080 C28 C -0.885103810 0.614495600 -0.551401160 C29 C 0.843761950 0.308110010 0.140118530 N1 N 0.670490680 0.447416430 0.433811320 N2 N -0.727385780 0.446005070 -0.442387710 N3 N 0.648895060 0.202103960 0.108103850 H1 H 0.157857760 0.291671940 0.026749120 H2 H 0.629557960 0.373070200 0.426359670 H3 H -0.323601460 0.325269090 -0.219326080 H4 H -0.764699190 0.371664100 -0.447568750 H5 H -0.138196090 0.692725390 -0.193207650 H6 H 0.397709630 0.326005740 0.232808750 H7 H 0.346334930 0.643622490 0.057197910 H8 H 0.386569410 0.199413870 0.064729270 H9 H 0.599601010 0.693469010 0.269248830 H10 H 0.588128120 0.564006690 0.097311370 H11 H 0.608034310 0.128388440 0.101499950 H12 H 0.949995400 0.312758030 0.157691320 H13 H -1.043707890 0.666077990 -0.639757730 H14 H 0.981284310 0.668093330 0.629484590 H15 H -1.109390770 0.480730980 -0.639052830 H16 H 0.867069880 0.482703360 0.599776360 H17 H 0.836567830 0.135867180 0.139292560 O1 O 0.842864080 0.749219560 0.469762320 O2 O 0.820737660 0.497787030 0.135934400 O3 O -0.589958170 0.747777510 -0.428335610 #END data_TH1_01675 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 14.4572 _cell_length_b 11.3687 _cell_length_c 35.3544 _cell_angle_alpha 90.0 _cell_angle_beta 141.292 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.237381350 0.307364880 0.999713960 C2 C 0.770297360 0.196264130 1.085738070 C3 C 0.431487630 0.432180740 1.165640300 C4 C 0.392355880 0.327717030 0.987904090 C5 C 0.523398330 0.298776040 1.010199360 C6 C 0.348128590 0.646504740 1.170857650 C7 C 0.405919870 0.288709780 1.107518930 C8 C 0.502988980 0.469696970 1.224362130 C9 C 0.631676750 0.227377040 1.061812920 C10 C 0.323990030 0.502787270 1.113624760 C11 C 0.673504820 0.313738430 1.002146770 C12 C 0.607447060 0.185121160 1.090976980 C13 C 0.178361330 0.185958140 0.991611160 C14 C 0.256892800 0.466331600 1.058174050 C15 C 0.435795660 0.175250880 1.095198310 C16 C 0.479619320 0.213281270 1.069282430 C17 C -0.000119390 0.030540590 0.940384800 C18 C 0.371765000 0.285056080 1.017405470 C19 C 0.036689340 0.145479220 0.940472210 C20 C 0.298111810 0.360444650 1.055621560 C21 C 0.068602810 -0.163250160 0.992167130 C22 C 0.471285410 0.324430490 1.161600480 C23 C 0.249984420 0.001967270 1.043305190 C24 C 0.286106300 0.114126210 1.043473460 C25 C 0.106131120 -0.041893740 0.991728900 C26 C -0.180633120 -0.123906300 0.888237320 C27 C 0.452139870 0.582836290 1.222515620 C28 C 0.781940560 0.245553550 1.051514300 C29 C -0.083782610 -0.198021070 0.936062170 N1 N 0.285055270 0.608781680 1.117740280 N2 N 0.547566250 0.340253620 0.981602720 N3 N -0.141600930 -0.012857540 0.889696130 H1 H 0.154210230 0.362751020 0.959688950 H2 H 0.208111270 0.659161950 1.080464850 H3 H 0.309484910 0.382886170 0.948038670 H4 H 0.469945350 0.391333110 0.944681240 H5 H 0.692929490 0.130379030 1.130599090 H6 H 0.174043160 0.521471640 1.018294400 H7 H 0.518846830 0.119956350 1.135165660 H8 H -0.046131870 0.200673440 0.900613240 H9 H 0.554374990 0.272107960 1.202451600 H10 H 0.329224040 -0.055972340 1.082095340 H11 H -0.217451070 0.039124250 0.853008640 H12 H -0.118033910 -0.285370850 0.933509510 H13 H 0.880306940 0.226156400 1.066647990 H14 H 0.499976910 0.615077600 1.263832650 H15 H 0.680182150 0.351113480 0.976147140 H16 H 0.308976230 0.730725180 1.168610670 H17 H -0.294259590 -0.148176810 0.846192340 O1 O 0.596965360 0.409396300 1.270222580 O2 O 0.159663540 -0.227749380 1.036490060 O3 O 0.866046730 0.134165780 1.130685770 #END data_TH1_01676 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,+y,1/2-z 4 1/2-x,1/2-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,-y,1/2+z 8 1/2+x,1/2+y,1/2-z _cell_length_a 28.1153 _cell_length_b 11.5112 _cell_length_c 18.3555 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.397218520 0.119254000 0.705612060 C2 C 0.269042410 0.297637820 0.484779720 C3 C 0.431578160 0.438076990 0.817353250 C4 C 0.316031590 0.108015970 0.639319460 C5 C 0.285872870 0.153838270 0.585087770 C6 C 0.424226980 0.456668880 0.968349160 C7 C 0.423535380 0.322337380 0.708286350 C8 C 0.444015070 0.550637010 0.852243200 C9 C 0.300536610 0.248582700 0.542134230 C10 C 0.416404490 0.342599270 0.859238960 C11 C 0.211253700 0.148762710 0.521115640 C12 C 0.345806630 0.297156290 0.554031780 C13 C 0.442354240 0.093406640 0.662205670 C14 C 0.404708700 0.236266570 0.825578270 C15 C 0.425165170 0.294420520 0.626960970 C16 C 0.375288290 0.252550620 0.606939170 C17 C 0.508449440 -0.019312040 0.618968580 C18 C 0.360129110 0.157378750 0.649692950 C19 C 0.467245030 -0.009621400 0.662333910 C20 C 0.408347410 0.227128670 0.750983190 C21 C 0.567372900 0.065565930 0.530202550 C22 C 0.434937780 0.426051020 0.741233750 C23 C 0.497782420 0.178924450 0.577164320 C24 C 0.457560070 0.188542130 0.619458340 C25 C 0.523975390 0.074763670 0.576148980 C26 C 0.574393400 -0.133746960 0.576385170 C27 C 0.439039300 0.551752780 0.931276080 C28 C 0.223171340 0.239666920 0.477968420 C29 C 0.591237270 -0.046669950 0.533992650 N1 N 0.413131630 0.354697080 0.934137140 N2 N 0.241298570 0.106235800 0.573266150 N3 N 0.534300940 -0.121705040 0.617865270 H1 H 0.385502420 0.045828340 0.738584450 H2 H 0.402267280 0.286266800 0.964001330 H3 H 0.304374810 0.034881550 0.672176040 H4 H 0.230878340 0.038451880 0.604066670 H5 H 0.356037900 0.370026750 0.520066290 H6 H 0.393036820 0.163105790 0.858399270 H7 H 0.436861820 0.367741120 0.594042220 H8 H 0.455567040 -0.082739710 0.695186910 H9 H 0.446731170 0.501162910 0.710533730 H10 H 0.510668100 0.249731220 0.543603900 H11 H 0.523127080 -0.188907520 0.648546880 H12 H 0.623063320 -0.058881430 0.501792740 H13 H 0.198614360 0.271319780 0.437188150 H14 H 0.447550040 0.631189450 0.959915920 H15 H 0.177349170 0.104595180 0.516848150 H16 H 0.420316430 0.455849730 1.027053760 H17 H 0.591636130 -0.217708270 0.579899060 O1 O 0.457302760 0.634897740 0.816668910 O2 O 0.581495870 0.146611990 0.492509090 O3 O 0.281171880 0.380233610 0.446781690 #END data_TH1_01677 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,1/2+z 3 1/2-x,+y,1/2+z 4 1/2+x,-y,+z _cell_length_a 13.3523 _cell_length_b 12.136 _cell_length_c 17.5295 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.370351390 0.098121470 0.259342130 C2 C 0.281157690 -0.159373980 0.529637600 C3 C 0.531577460 0.367993490 0.362154480 C4 C 0.373258180 -0.089809330 0.329312990 C5 C 0.350440810 -0.149621970 0.396044700 C6 C 0.717909040 0.434638330 0.307254980 C7 C 0.389165900 0.245878140 0.353706360 C8 C 0.582902620 0.461685220 0.400368020 C9 C 0.305570730 -0.097149420 0.458966140 C10 C 0.575572570 0.313714370 0.299610540 C11 C 0.350680750 -0.321266840 0.464604430 C12 C 0.283710790 0.016094790 0.454430710 C13 C 0.269012830 0.149237120 0.239748030 C14 C 0.526220720 0.224973380 0.263802290 C15 C 0.287433150 0.197051610 0.374853300 C16 C 0.305931290 0.074604350 0.389348210 C17 C 0.128572940 0.197762830 0.161043430 C18 C 0.350981690 0.020909560 0.326564860 C19 C 0.222521640 0.146192940 0.169658420 C20 C 0.434171720 0.192085120 0.290945280 C21 C -0.016208380 0.306253140 0.214654270 C22 C 0.437441750 0.332478260 0.388582590 C23 C 0.132216410 0.253287210 0.293969510 C24 C 0.223915140 0.203004380 0.302482370 C25 C 0.082846930 0.251583330 0.223054400 C26 C -0.011314020 0.245492230 0.081191550 C27 C 0.679775680 0.490331520 0.367584410 C28 C 0.307562490 -0.275843030 0.527073320 C29 C -0.059336140 0.298609310 0.138459780 N1 N 0.668219870 0.348848050 0.273731930 N2 N 0.371887690 -0.261068580 0.400681520 N3 N 0.079815170 0.196230070 0.091321970 H1 H 0.405114620 0.056651180 0.210921770 H2 H 0.699560120 0.309891870 0.228971070 H3 H 0.407887860 -0.131084100 0.281070570 H4 H 0.403998910 -0.298444660 0.355593170 H5 H 0.249182100 0.054063890 0.503840240 H6 H 0.560818950 0.183640990 0.215570350 H7 H 0.252729890 0.238460600 0.423202930 H8 H 0.257171990 0.104884700 0.121438340 H9 H 0.405585780 0.375976540 0.436835580 H10 H 0.095043200 0.295400220 0.340576700 H11 H 0.112671770 0.157673470 0.047028600 H12 H -0.131385320 0.336785350 0.128642830 H13 H 0.291719950 -0.325664410 0.576786840 H14 H 0.720922850 0.557856130 0.392863150 H15 H 0.370811180 -0.407623000 0.461640440 H16 H 0.789738660 0.454725740 0.282128660 H17 H -0.042173910 0.238959590 0.024224660 O1 O 0.545792520 0.510052670 0.454985520 O2 O -0.057289450 0.353630710 0.268024100 O3 O 0.242062280 -0.115108800 0.585112150 #END data_TH1_01678 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 +z,+x,+y 3 +y,+z,+x 4 -x,-y,-z 5 -z,-x,-y 6 -y,-z,-x _cell_length_a 16.5253 _cell_length_b 16.5253 _cell_length_c 16.5253 _cell_angle_alpha 100.4484 _cell_angle_beta 100.4484 _cell_angle_gamma 100.4484 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.334760990 0.049292060 0.777166060 C2 C 0.419289000 0.155858890 0.481474060 C3 C 0.581192200 0.034414000 0.906495720 C4 C 0.327612780 0.152883910 0.677108490 C5 C 0.349385330 0.176843450 0.604841130 C6 C 0.646372910 0.113247120 1.075917350 C7 C 0.467642980 0.002034470 0.782792420 C8 C 0.666587620 0.026627730 0.947049420 C9 C 0.395967070 0.131191800 0.557796370 C10 C 0.533893540 0.080443520 0.952187050 C11 C 0.345404930 0.270559650 0.509267930 C12 C 0.420618730 0.061133640 0.583871120 C13 C 0.289939110 -0.043220210 0.742141200 C14 C 0.452973900 0.087399760 0.913093850 C15 C 0.420903780 -0.036137810 0.691312960 C16 C 0.399428300 0.037659390 0.654389280 C17 C 0.179714690 -0.167646110 0.716037510 C18 C 0.352625030 0.084043970 0.701066580 C19 C 0.212339220 -0.081155900 0.752648990 C20 C 0.420803480 0.048441770 0.829396990 C21 C 0.191881480 -0.305873180 0.630528060 C22 C 0.546609610 -0.004690140 0.821053120 C23 C 0.304763740 -0.174085140 0.659794870 C24 C 0.336706550 -0.089677310 0.695486460 C25 C 0.225641440 -0.214631100 0.669426530 C26 C 0.068572980 -0.291487690 0.690679090 C27 C 0.695107750 0.069964260 1.035613650 C28 C 0.390054220 0.229416820 0.461267510 C29 C 0.109472110 -0.340252970 0.645145120 N1 N 0.568093760 0.118859470 1.036261670 N2 N 0.325230980 0.245771360 0.579039140 N3 N 0.101871320 -0.207719490 0.725417210 H1 H 0.298653650 0.085106400 0.813157410 H2 H 0.534139090 0.151762260 1.068834840 H3 H 0.291650050 0.188541820 0.712978070 H4 H 0.291908090 0.278347660 0.612798070 H5 H 0.456428600 0.027320910 0.546309300 H6 H 0.416985440 0.123067250 0.948918960 H7 H 0.456962380 -0.071893630 0.655379670 H8 H 0.176392280 -0.045465270 0.788507590 H9 H 0.584610380 -0.039662900 0.787631000 H10 H 0.338551360 -0.212005740 0.623560250 H11 H 0.069118220 -0.173978500 0.758795000 H12 H 0.081462220 -0.406354840 0.618470340 H13 H 0.405027370 0.250581950 0.406427080 H14 H 0.756788070 0.066695460 1.068732460 H15 H 0.323147090 0.325305120 0.495242590 H16 H 0.666486560 0.145831840 1.141680480 H17 H 0.007320950 -0.315906420 0.702201490 O1 O 0.708822250 -0.013205250 0.908280040 O2 O 0.230970170 -0.347932100 0.589683610 O3 O 0.459896260 0.116884930 0.439632440 #END data_TH1_01679 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,1/2+z 3 1/2-x,+y,1/2+z 4 1/2+x,-y,+z _cell_length_a 21.9309 _cell_length_b 13.5605 _cell_length_c 11.6535 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.729408270 0.824848700 0.519506730 C2 C 0.777543530 1.129705660 0.182440800 C3 C 0.705134160 0.575249030 0.294599230 C4 C 0.797612370 0.968038730 0.447712800 C5 C 0.807772520 1.041305410 0.364015660 C6 C 0.767835180 0.399061080 0.330096840 C7 C 0.683552080 0.742498070 0.353193150 C8 C 0.694528080 0.492221240 0.213669320 C9 C 0.767302010 1.052701260 0.271220470 C10 C 0.745847400 0.565706220 0.387300920 C11 C 0.868889890 1.174941280 0.292063660 C12 C 0.716423990 0.989863580 0.262990550 C13 C 0.664449580 0.848352080 0.558134750 C14 C 0.755546950 0.644918890 0.463522910 C15 C 0.653922390 0.844383380 0.348819610 C16 C 0.706436540 0.918311950 0.344596050 C17 C 0.583155530 0.880761380 0.690932480 C18 C 0.747429330 0.907654820 0.437359520 C19 C 0.645011680 0.858973630 0.669814090 C20 C 0.724559420 0.731940320 0.445948430 C21 C 0.476481270 0.914505040 0.620618570 C22 C 0.674140350 0.665105240 0.278889050 C23 C 0.563054850 0.880246600 0.486213630 C24 C 0.623409470 0.858976350 0.465439630 C25 C 0.541815710 0.891531590 0.599402870 C26 C 0.502419100 0.913021590 0.825443660 C27 C 0.729347030 0.403372520 0.239339850 C28 C 0.831776500 1.189791450 0.200786630 C29 C 0.460335690 0.924311360 0.741399370 N1 N 0.776284520 0.477189570 0.402539830 N2 N 0.857810140 1.103237100 0.371872840 N3 N 0.562121300 0.891898470 0.802232630 H1 H 0.761053270 0.816657090 0.591055060 H2 H 0.805394240 0.470523940 0.468928530 H3 H 0.829122860 0.959852210 0.518992050 H4 H 0.886710170 1.094947950 0.438338360 H5 H 0.686137050 1.000519260 0.190532690 H6 H 0.787063560 0.636793240 0.534802120 H7 H 0.622328090 0.852557790 0.277374220 H8 H 0.676543490 0.850802930 0.741062400 H9 H 0.643108110 0.670092350 0.206720010 H10 H 0.530089440 0.888986110 0.417653740 H11 H 0.591780720 0.884159200 0.867594060 H12 H 0.413435840 0.940999220 0.762528290 H13 H 0.841777270 1.247145020 0.139100150 H14 H 0.723651750 0.340288370 0.183572670 H15 H 0.909370110 1.218839390 0.307123260 H16 H 0.794079600 0.333709090 0.350521670 H17 H 0.491281950 0.920033600 0.915630000 O1 O 0.659230100 0.499097490 0.132317080 O2 O 0.439723720 0.924148610 0.541981440 O3 O 0.742797450 1.140788750 0.100876200 #END data_TH1_01680 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 26.6928 _cell_length_b 46.2805 _cell_length_c 6.9292 _cell_angle_alpha 90.0 _cell_angle_beta 74.6299 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.181759160 0.657193230 0.133922180 C2 C 0.084371170 0.752623500 0.637580120 C3 C 0.107922180 0.585590180 0.498531260 C4 C 0.131749990 0.705715340 0.172015100 C5 C 0.108471420 0.728536150 0.299217350 C6 C 0.060615010 0.541095520 0.340338920 C7 C 0.155110770 0.630701900 0.451253670 C8 C 0.083220710 0.561579630 0.632923490 C9 C 0.108791660 0.728674090 0.502012810 C10 C 0.107603610 0.586007740 0.295751810 C11 C 0.061997250 0.773616320 0.346023860 C12 C 0.132702100 0.705681090 0.576454520 C13 C 0.236679650 0.657028280 0.161440680 C14 C 0.131153620 0.608882930 0.169667900 C15 C 0.182874090 0.656934080 0.508188740 C16 C 0.155439300 0.683389280 0.452527420 C17 C 0.329972370 0.656833500 0.061775810 C18 C 0.154849520 0.683515350 0.249162400 C19 C 0.282234220 0.657003460 0.010702260 C20 C 0.154519170 0.630857930 0.247892490 C21 C 0.381254940 0.656512800 0.319327840 C22 C 0.132108200 0.608357080 0.574088900 C23 C 0.283944840 0.656723120 0.414323760 C24 C 0.237316050 0.656887390 0.364756600 C25 C 0.331149520 0.656692690 0.263651290 C26 C 0.423386400 0.656634730 -0.041374540 C27 C 0.059552730 0.539384300 0.536519450 C28 C 0.060951400 0.775063660 0.542284260 C29 C 0.427240570 0.656493230 0.149632530 N1 N 0.083770500 0.563573130 0.221824020 N2 N 0.084900980 0.751189480 0.226395710 N3 N 0.376488770 0.656800180 -0.086178470 H1 H 0.181289590 0.657301270 -0.022966490 H2 H 0.083589220 0.563915650 0.076682930 H3 H 0.131289550 0.705814060 0.015734460 H4 H 0.084714890 0.751045660 0.081244800 H5 H 0.132286940 0.706423240 0.733234280 H6 H 0.130695290 0.608999670 0.013385430 H7 H 0.183339130 0.656825170 0.664844200 H8 H 0.281752850 0.657109150 -0.145555920 H9 H 0.131690560 0.607399630 0.730819000 H10 H 0.286170710 0.656609750 0.568272530 H11 H 0.375554850 0.656900800 -0.230527760 H12 H 0.464922750 0.656361260 0.180230890 H13 H 0.042521980 0.793094550 0.633031400 H14 H 0.040919360 0.521320500 0.626372250 H15 H 0.044814690 0.790080230 0.272621860 H16 H 0.043244810 0.524817920 0.266129420 H17 H 0.457106040 0.656623300 -0.169341380 O1 O 0.083076720 0.560827610 0.810148450 O2 O 0.383097490 0.656379320 0.494461750 O3 O 0.084230370 0.753132650 0.814840380 #END data_TH1_01681 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,+y,1/2-z 4 1/2-x,1/2-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,-y,1/2+z 8 1/2+x,1/2+y,1/2-z _cell_length_a 36.4942 _cell_length_b 22.4256 _cell_length_c 10.9696 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.206431570 0.607841230 0.680485390 C2 C 0.061341700 0.528629150 0.538028950 C3 C 0.256071410 0.438093860 0.763859360 C4 C 0.153396460 0.608961390 0.523620450 C5 C 0.118057630 0.588732460 0.492161890 C6 C 0.323561210 0.405345610 0.665479860 C7 C 0.207423140 0.510548640 0.782531190 C8 C 0.271561000 0.378887900 0.796579040 C9 C 0.098625880 0.550249640 0.570230190 C10 C 0.274891810 0.477010610 0.685036700 C11 C 0.067701580 0.587582730 0.350765730 C12 C 0.114958780 0.532157480 0.680395460 C13 C 0.199783130 0.635044020 0.806230700 C14 C 0.259947900 0.533053250 0.654646270 C15 C 0.171093200 0.536727470 0.826366810 C16 C 0.149447560 0.551854000 0.711246040 C17 C 0.202297620 0.709318510 0.963700030 C18 C 0.168664330 0.590492980 0.632032410 C19 C 0.210625730 0.690886810 0.843974010 C20 C 0.226606780 0.549209350 0.703274010 C21 C 0.174257380 0.690250010 1.170051120 C22 C 0.222051350 0.455868460 0.812095500 C23 C 0.172477580 0.614496310 1.002362690 C24 C 0.180583740 0.596430450 0.885543540 C25 C 0.183193380 0.671301410 1.043593860 C26 C 0.205138120 0.784328420 1.120095340 C27 C 0.306893340 0.365855870 0.740665820 C28 C 0.047558050 0.550566600 0.421672710 C29 C 0.186861120 0.749977920 1.201437030 N1 N 0.308365290 0.459394600 0.637706020 N2 N 0.101917620 0.606450000 0.383795440 N3 N 0.212811350 0.765193040 1.004534060 H1 H 0.221245880 0.637649610 0.619329620 H2 H 0.321784640 0.487311590 0.581325850 H3 H 0.168162560 0.638651610 0.462729230 H4 H 0.115872070 0.633984280 0.328070320 H5 H 0.099289580 0.502512150 0.738487920 H6 H 0.274694220 0.562759200 0.593733970 H7 H 0.156302360 0.506960310 0.887425080 H8 H 0.225383640 0.720565760 0.783037950 H9 H 0.208252540 0.424897160 0.872501210 H10 H 0.157813440 0.586288290 1.066078270 H11 H 0.226478810 0.792322070 0.947213700 H12 H 0.181207500 0.766386910 1.292222480 H13 H 0.020565780 0.536427420 0.393007290 H14 H 0.319619000 0.323436230 0.760871760 H15 H 0.057919720 0.604344360 0.264064140 H16 H 0.349807360 0.396451700 0.623105480 H17 H 0.214712470 0.828803140 1.141752960 O1 O 0.255569680 0.344320940 0.865116300 O2 O 0.157633160 0.657747440 1.241097000 O3 O 0.043962500 0.495047240 0.604851900 #END data_TH1_01682 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 +z,+x,+y 3 +y,+z,+x 4 -x,-y,-z 5 -z,-x,-y 6 -y,-z,-x _cell_length_a 18.8929 _cell_length_b 18.8929 _cell_length_c 18.8929 _cell_angle_alpha 110.6843 _cell_angle_beta 110.6843 _cell_angle_gamma 110.6843 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.183711280 0.247490120 0.694517450 C2 C 0.086671140 0.336554770 0.957744790 C3 C 0.412467560 0.240054390 0.840950110 C4 C 0.061550710 0.212821490 0.732541490 C5 C 0.040599900 0.236592300 0.798460200 C6 C 0.425745680 0.093516490 0.762895070 C7 C 0.329446640 0.312020660 0.828849250 C8 C 0.493246590 0.242053500 0.895380310 C9 C 0.107962300 0.310840940 0.887654910 C10 C 0.343922740 0.166079020 0.751938010 C11 C -0.069105470 0.208515140 0.838809060 C12 C 0.196749280 0.361198790 0.910289480 C13 C 0.227255870 0.336123980 0.700069870 C14 C 0.267623490 0.164908360 0.700938750 C15 C 0.309455170 0.385024460 0.858905050 C16 C 0.217321970 0.338095180 0.846042610 C17 C 0.252338880 0.433500260 0.645137900 C18 C 0.149038090 0.263379150 0.756712840 C19 C 0.205399420 0.346598910 0.628377830 C20 C 0.261098760 0.237317740 0.739530860 C21 C 0.370481890 0.600472140 0.752239670 C22 C 0.403869500 0.313047930 0.878522800 C23 C 0.341322660 0.495648470 0.805598480 C24 C 0.295584020 0.410881900 0.789367850 C25 C 0.320522840 0.508509520 0.733738430 C26 C 0.276346180 0.529781380 0.588657410 C27 C 0.494008060 0.162496650 0.848758990 C28 C -0.007565720 0.279055050 0.925705650 C29 C 0.342575430 0.604675760 0.672161070 N1 N 0.352570570 0.094342350 0.715145520 N2 N -0.046710570 0.187148610 0.776390430 N3 N 0.232022870 0.446361700 0.574553820 H1 H 0.131000640 0.189833710 0.625607930 H2 H 0.303444570 0.041481650 0.651442660 H3 H 0.009067930 0.155394760 0.663895350 H4 H -0.094802020 0.134045400 0.712529930 H5 H 0.247055950 0.417953340 0.979524790 H6 H 0.215102820 0.107492590 0.632297270 H7 H 0.362087300 0.442589190 0.927712260 H8 H 0.152896210 0.289153660 0.559746250 H9 H 0.457795290 0.368969890 0.947198760 H10 H 0.394155250 0.554750590 0.873005540 H11 H 0.183211520 0.392594800 0.511211690 H12 H 0.376390280 0.669740190 0.681118020 H13 H -0.027387310 0.294236950 0.973502070 H14 H 0.551005830 0.159837970 0.884764670 H15 H -0.139404540 0.165061790 0.813769740 H16 H 0.425129180 0.033877510 0.727162300 H17 H 0.254701130 0.531579950 0.528384730 O1 O 0.553719900 0.305916330 0.973102480 O2 O 0.430167070 0.666716910 0.829002890 O3 O 0.144459230 0.401036790 1.035881190 #END data_TH1_01683 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 32.8396 _cell_length_b 11.0577 _cell_length_c 16.142 _cell_angle_alpha 90.0 _cell_angle_beta 77.2088 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.152960500 1.073009700 0.123963700 C2 C 0.001285280 1.242855200 0.034182090 C3 C 0.221812990 0.956439050 -0.122415520 C4 C 0.097956570 1.242222300 0.128775720 C5 C 0.061000790 1.280278920 0.105736380 C6 C 0.303747630 1.031336320 -0.186982880 C7 C 0.159872820 0.960034250 -0.009174660 C8 C 0.243664430 0.912679120 -0.207811570 C9 C 0.040280100 1.203714010 0.058836590 C10 C 0.241829010 1.033966390 -0.074814260 C11 C 0.008748230 1.433224880 0.107528070 C12 C 0.056960090 1.088367830 0.035149890 C13 C 0.139161470 0.954056110 0.169762720 C14 C 0.220810160 1.074890640 0.006103200 C15 C 0.115262450 0.929774240 0.037257930 C16 C 0.093026600 1.051074210 0.057577210 C17 C 0.130399430 0.807135610 0.281875780 C18 C 0.113525960 1.128846530 0.104687100 C19 C 0.145102550 0.920778880 0.248444000 C20 C 0.180334240 1.037861140 0.037970570 C21 C 0.094309650 0.608679440 0.270260040 C22 C 0.180436910 0.920178270 -0.088138650 C23 C 0.104344910 0.765305020 0.155421770 C24 C 0.118676290 0.876184330 0.122690040 C25 C 0.109949060 0.728738450 0.235656040 C26 C 0.121969620 0.661278080 0.394913950 C27 C 0.286316880 0.956748340 -0.235999410 C28 C -0.012689580 1.364099790 0.062509300 C29 C 0.102070460 0.581681780 0.353788540 N1 N 0.282547980 1.069500150 -0.108714080 N2 N 0.044517350 1.393751770 0.128938960 N3 N 0.135873440 0.770900560 0.360814160 H1 H 0.168764330 1.133055830 0.160307020 H2 H 0.296809830 1.124975180 -0.074543150 H3 H 0.113708920 1.302005720 0.164973900 H4 H 0.059396420 1.448389200 0.162491550 H5 H 0.040272650 1.031594950 -0.000935820 H6 H 0.236539450 1.134702140 0.042326650 H7 H 0.099484210 0.869823130 0.000963670 H8 H 0.160848090 0.980607380 0.284625770 H9 H 0.165905010 0.860455790 -0.126367900 H10 H 0.088485660 0.702889640 0.121435450 H11 H 0.150515220 0.827139530 0.393775070 H12 H 0.091443040 0.495630900 0.382450900 H13 H -0.040895760 1.397905950 0.046549970 H14 H 0.303903080 0.928152060 -0.297663370 H15 H -0.001152880 1.523488670 0.129125540 H16 H 0.335385000 1.064998560 -0.206847520 H17 H 0.128013690 0.642814680 0.456992120 O1 O 0.226746910 0.845077900 -0.250307700 O2 O 0.076414660 0.539027350 0.230932660 O3 O -0.017231890 1.177440640 -0.006721760 #END data_TH1_01684 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,+y,1/2-z 4 1/2-x,1/2-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,-y,1/2+z 8 1/2+x,1/2+y,1/2-z _cell_length_a 12.4298 _cell_length_b 18.93 _cell_length_c 28.9015 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.999322470 0.304491670 0.415132570 C2 C 1.116133410 0.438036140 0.588600870 C3 C 1.087519240 0.089144850 0.445875060 C4 C 0.947296820 0.385262630 0.483913890 C5 C 0.978678720 0.416796550 0.526001650 C6 C 0.944907190 -0.022225660 0.431057670 C7 C 1.125550720 0.214172420 0.442593920 C8 C 1.123335310 0.016231710 0.457244690 C9 C 1.082132990 0.405062960 0.544249850 C10 C 0.984042990 0.102103960 0.428010110 C11 C 0.936125860 0.491145750 0.590945240 C12 C 1.154065620 0.361329960 0.519893570 C13 C 1.088590800 0.328831950 0.382486440 C14 C 0.950935630 0.171459880 0.417344360 C15 C 1.190999270 0.281954830 0.448122110 C16 C 1.123574640 0.330506560 0.478812110 C17 C 1.165845990 0.379168860 0.313836520 C18 C 1.019446150 0.342727520 0.460866190 C19 C 1.074455790 0.359702810 0.339773590 C20 C 1.021419960 0.226458430 0.424670180 C21 C 1.366997700 0.387590360 0.304226000 C22 C 1.157727120 0.146444800 0.452982010 C23 C 1.281863110 0.335640340 0.375025920 C24 C 1.192759090 0.316603600 0.400387960 C25 C 1.270023720 0.367286820 0.331262880 C26 C 1.241497030 0.429764720 0.244790990 C27 C 1.043213830 -0.038305220 0.448314260 C28 C 1.034311340 0.482038530 0.610375490 C29 C 1.343822820 0.419819310 0.259525860 N1 N 0.915127430 0.045608620 0.421054660 N2 N 0.908054960 0.459845860 0.550053650 N3 N 1.154444250 0.410315190 0.270756480 H1 H 0.918970560 0.313936510 0.401304680 H2 H 0.841124950 0.055002970 0.408267960 H3 H 0.867266850 0.394654760 0.470128790 H4 H 0.834069270 0.468165390 0.536933930 H5 H 1.233099920 0.353342960 0.534861750 H6 H 0.870906560 0.180892880 0.403570200 H7 H 1.271226560 0.272519900 0.461931170 H8 H 0.994408120 0.369098910 0.326008700 H9 H 1.236831950 0.134709460 0.466775900 H10 H 1.363129150 0.327203400 0.387464000 H11 H 1.079826490 0.418766940 0.258354680 H12 H 1.411025500 0.435773870 0.238174350 H13 H 1.054099570 0.507522520 0.642769680 H14 H 1.064373700 -0.092507110 0.455880940 H15 H 0.874324130 0.523638990 0.606605310 H16 H 0.884347970 -0.062017050 0.424198680 H17 H 1.222707590 0.453616060 0.211695960 O1 O 1.213214950 0.003848870 0.472860860 O2 O 1.458501880 0.377651480 0.318812370 O3 O 1.205961800 0.428435480 0.605087450 #END data_TH1_01685 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 +x,-y,1/2+z _cell_length_a 10.5059 _cell_length_b 29.3505 _cell_length_c 6.9278 _cell_angle_alpha 90.0 _cell_angle_beta 98.5548 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.504366250 0.249971660 0.102814570 C2 C 0.010271690 0.249958340 -0.398231310 C3 C 0.686341010 0.362779620 -0.147427250 C4 C 0.255445880 0.249961810 0.067092990 C5 C 0.137212720 0.249962400 -0.059513070 C6 C 0.802812220 0.433296390 0.084124100 C7 C 0.570077400 0.291514510 -0.173285100 C8 C 0.747271610 0.400584130 -0.243551770 C9 C 0.134368330 0.249961210 -0.263276030 C10 C 0.687040340 0.362344120 0.055884830 C11 C -0.094217590 0.249982390 -0.104140280 C12 C 0.251350410 0.249964010 -0.339287420 C13 C 0.571503540 0.208459140 0.031032130 C14 C 0.628985030 0.326318020 0.145491400 C15 C 0.501740130 0.249974470 -0.273259360 C16 C 0.366836350 0.249965330 -0.215942250 C17 C 0.687168720 0.137622710 0.055873980 C18 C 0.368339870 0.249963200 -0.011596590 C19 C 0.629070410 0.173638620 0.145482560 C20 C 0.571462800 0.291490260 0.031034790 C21 C 0.747414740 0.099390830 -0.243567580 C22 C 0.626792730 0.326703680 -0.260488910 C23 C 0.626860440 0.173256560 -0.260497450 C24 C 0.570114730 0.208437430 -0.173290340 C25 C 0.686457150 0.137187980 -0.147440130 C26 C 0.803043450 0.066691290 0.084116880 C27 C 0.805519290 0.435782810 -0.110445860 C28 C -0.103698670 0.249980460 -0.301268390 C29 C 0.805738680 0.064206270 -0.110455890 N1 N 0.745712320 0.397894490 0.166767770 N2 N 0.021935740 0.249970570 0.014864200 N3 N 0.745902430 0.102083540 0.166762630 H1 H 0.505466710 0.249972600 0.260463120 H2 H 0.746101060 0.397513090 0.312218330 H3 H 0.256585360 0.249964180 0.224131600 H4 H 0.024198350 0.249974040 0.160707980 H5 H 0.245888480 0.249967980 -0.496776350 H6 H 0.630057420 0.326304660 0.302516070 H7 H 0.500640640 0.249977250 -0.430669650 H8 H 0.630157150 0.173651460 0.302510110 H9 H 0.627897000 0.328041790 -0.416599750 H10 H 0.627958070 0.171921530 -0.416610230 H11 H 0.746299210 0.102464440 0.312215040 H12 H 0.851719600 0.035758540 -0.171444860 H13 H -0.197030420 0.249992060 -0.391485800 H14 H 0.851448340 0.464242550 -0.171435270 H15 H -0.177788900 0.249992550 -0.029504920 H16 H 0.845561320 0.459113890 0.185270590 H17 H 0.845846130 0.040883310 0.185266440 O1 O 0.747642150 0.401588860 -0.420599350 O2 O 0.747841180 0.098399100 -0.420603350 O3 O 0.005771450 0.249972050 -0.576301030 #END data_TH1_01686 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,+y,1/2-z 4 1/2-x,1/2-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,-y,1/2+z 8 1/2+x,1/2+y,1/2-z _cell_length_a 21.1696 _cell_length_b 11.6905 _cell_length_c 22.349 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.213088350 0.863345850 0.494276590 C2 C 0.318056410 0.690423970 0.272307660 C3 C 0.139187220 0.549818550 0.568168780 C4 C 0.307883770 0.848137840 0.421453270 C5 C 0.331705700 0.804524900 0.367132440 C6 C 0.166924520 0.482600580 0.684917350 C7 C 0.150826740 0.686834520 0.488031870 C8 C 0.112071130 0.440678890 0.590710290 C9 C 0.293455070 0.736879600 0.329697230 C10 C 0.178038000 0.618186980 0.604678210 C11 C 0.417645040 0.786537540 0.297389440 C12 C 0.230955010 0.713239500 0.347216830 C13 C 0.153792910 0.926167870 0.473354890 C14 C 0.203488720 0.721530310 0.582840200 C15 C 0.141421450 0.738521940 0.425887360 C16 C 0.207625680 0.755729280 0.400219220 C17 C 0.080658290 1.082266260 0.464466960 C18 C 0.246535470 0.823556600 0.437399620 C19 C 0.137327830 1.036832840 0.487577650 C20 C 0.189770220 0.754697360 0.525162330 C21 C -0.018434930 1.062681850 0.402777720 C22 C 0.126025800 0.585998630 0.509422670 C23 C 0.059539700 0.902886480 0.413676330 C24 C 0.114830420 0.858399060 0.436194380 C25 C 0.041435250 1.015694160 0.427410800 C26 C 0.008054770 1.239692100 0.456187810 C27 C 0.129261050 0.412943590 0.652169870 C28 C 0.383389170 0.721005240 0.259377960 C29 C -0.031757500 1.180300730 0.420334090 N1 N 0.190908430 0.582357480 0.662470450 N2 N 0.393197730 0.827623240 0.349780330 N3 N 0.062716280 1.193249310 0.477911330 H1 H 0.243131890 0.915667100 0.522946280 H2 H 0.218717820 0.631411350 0.688516160 H3 H 0.337793990 0.900254280 0.450024470 H4 H 0.420484190 0.876038190 0.376636770 H5 H 0.202726580 0.660901910 0.317415720 H6 H 0.233416860 0.773673700 0.611381190 H7 H 0.111425210 0.686272100 0.397263130 H8 H 0.167262010 1.088923270 0.516139320 H9 H 0.095958770 0.531452180 0.482453440 H10 H 0.028317300 0.853859690 0.385036730 H11 H 0.090852890 1.240729640 0.504435240 H12 H -0.074662470 1.219436520 0.403866130 H13 H 0.404079540 0.689781130 0.218254970 H14 H 0.111023380 0.334556670 0.671202650 H15 H 0.466232890 0.810147430 0.288540970 H16 H 0.180202580 0.463424300 0.730636390 H17 H -0.001047080 1.327131410 0.469703370 O1 O 0.078109880 0.379864090 0.559568850 O2 O -0.053281390 1.005994690 0.370407370 O3 O 0.285458460 0.631250550 0.239064720 #END data_TH1_01687 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,-z _cell_length_a 19.4245 _cell_length_b 13.2988 _cell_length_c 27.5846 _cell_angle_alpha 90.0 _cell_angle_beta 142.1201 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.379849280 1.312284150 0.197033280 C2 C 0.738750970 1.091770510 0.490426940 C3 C 0.093947370 1.166067110 0.102983410 C4 C 0.565306150 1.313957580 0.348946640 C5 C 0.651040110 1.257698780 0.419027210 C6 C -0.078494470 1.276340220 0.049875640 C7 C 0.271597600 1.162823200 0.159712770 C8 C -0.002087640 1.110689520 0.071265530 C9 C 0.648805110 1.151896730 0.416910810 C10 C 0.098336400 1.271813750 0.106320130 C11 C 0.823184260 1.253313930 0.560056080 C12 C 0.559662930 1.102819790 0.343759710 C13 C 0.381231340 1.269901010 0.146331850 C14 C 0.189804240 1.323546830 0.136502610 C15 C 0.373755230 1.116797550 0.191519830 C16 C 0.475911780 1.157605290 0.275301820 C17 C 0.385920190 1.274156650 0.061930250 C18 C 0.479166560 1.263819770 0.278250580 C19 C 0.385194720 1.325138020 0.106344510 C20 C 0.274968510 1.269034100 0.162729090 C21 C 0.383381530 1.113831400 0.011787670 C22 C 0.182255010 1.112458310 0.130232190 C23 C 0.378641540 1.114059150 0.099933550 C24 C 0.377921760 1.163689520 0.143308500 C25 C 0.382654350 1.168419100 0.058429410 C26 C 0.390646740 1.280166060 -0.022554090 C27 C -0.087869990 1.174843970 0.045020750 C28 C 0.826057030 1.151504720 0.562133600 C29 C 0.387644290 1.178721500 -0.028382060 N1 N 0.011310420 1.324365640 0.079463620 N2 N 0.738857720 1.305786440 0.491104270 N3 N 0.389854400 1.327452750 0.021018460 H1 H 0.382401450 1.394231280 0.199345160 H2 H 0.014623230 1.400027150 0.081905340 H3 H 0.567814230 1.395584120 0.351223330 H4 H 0.740284440 1.381496020 0.492480600 H5 H 0.560370550 1.021310690 0.344125460 H6 H 0.192382360 1.405171750 0.138817060 H7 H 0.371202680 1.034974270 0.189212600 H8 H 0.387728620 1.406762990 0.108655380 H9 H 0.176372280 1.031117840 0.126861950 H10 H 0.376185780 1.032746280 0.096040250 H11 H 0.392185350 1.403106590 0.023605600 H12 H 0.388358880 1.143540030 -0.063333720 H13 H 0.893928350 1.112154670 0.617640710 H14 H -0.159967440 1.139069100 0.021321980 H15 H 0.887286860 1.298955050 0.612702360 H16 H -0.141357920 1.325223770 0.030676520 H17 H 0.393832340 1.329588790 -0.051965610 O1 O -0.007443140 1.018517260 0.067882740 O2 O 0.380540250 1.021681710 0.007977170 O3 O 0.738285920 0.999473240 0.489815240 #END data_TH1_01688 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 17.2906 _cell_length_b 13.3518 _cell_length_c 31.3597 _cell_angle_alpha 90.0 _cell_angle_beta 90.3777 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.365530270 0.476452520 0.377100240 C2 C 0.600090790 0.692835970 0.283148870 C3 C 0.161321850 0.630149750 0.332044050 C4 C 0.484593060 0.473165270 0.327439580 C5 C 0.540690200 0.528421500 0.305027070 C6 C 0.033962320 0.525405680 0.300252090 C7 C 0.290196640 0.628263570 0.362224520 C8 C 0.092862130 0.688007370 0.317065910 C9 C 0.541216560 0.633766700 0.306647990 C10 C 0.162270040 0.524819080 0.330323150 C11 C 0.651310330 0.531283110 0.258956780 C12 C 0.484882780 0.683401910 0.330986050 C13 C 0.375787240 0.516557350 0.422408440 C14 C 0.227496780 0.470718390 0.344619970 C15 C 0.365240220 0.671112400 0.380615660 C16 C 0.430085810 0.629595090 0.352879800 C17 C 0.393366620 0.508738470 0.498358660 C18 C 0.430207370 0.523830260 0.350985490 C19 C 0.384508440 0.459793570 0.458785690 C20 C 0.290397410 0.522500180 0.360323270 C21 C 0.402613900 0.666452710 0.542277490 C22 C 0.226482330 0.680941820 0.348258140 C23 C 0.384292190 0.669960290 0.462994260 C24 C 0.375635390 0.622318500 0.424343400 C25 C 0.393319460 0.614006780 0.500727740 C26 C 0.410957320 0.499168630 0.574385440 C27 C 0.029309170 0.626651200 0.301030580 C28 C 0.655042790 0.632608740 0.259172380 C29 C 0.411423670 0.600058480 0.578878380 N1 N 0.098060850 0.475041690 0.314349240 N2 N 0.596189460 0.479783240 0.281041240 N3 N 0.402253650 0.453871170 0.535546130 H1 H 0.365649850 0.394852060 0.375624920 H2 H 0.098864460 0.399672790 0.313147900 H3 H 0.484689980 0.391884420 0.325977600 H4 H 0.595701450 0.404402230 0.279924700 H5 H 0.486847340 0.764538050 0.331578980 H6 H 0.227641950 0.389437760 0.343156410 H7 H 0.365117320 0.752589730 0.382085850 H8 H 0.384619810 0.378514580 0.457305390 H9 H 0.223935900 0.762034380 0.349159120 H10 H 0.384498610 0.750861800 0.465892460 H11 H 0.402269280 0.378556620 0.533776440 H12 H 0.418417040 0.633653080 0.610048720 H13 H 0.699353650 0.671189030 0.241367290 H14 H -0.022210090 0.664317960 0.289644480 H15 H 0.691625860 0.485287740 0.241341980 H16 H -0.012650300 0.478582350 0.288457840 H17 H 0.417423260 0.448650330 0.601198940 O1 O 0.090923970 0.779861670 0.318293840 O2 O 0.402702660 0.758162790 0.545009150 O3 O 0.601500290 0.784722440 0.284149290 #END data_TH1_01689 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 -x,-y,-z 4 +x,-y,1/2+z _cell_length_a 12.0959 _cell_length_b 8.0296 _cell_length_c 33.5142 _cell_angle_alpha 90.0 _cell_angle_beta 56.8204 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.368283390 0.436180280 0.160641040 C2 C 0.087755740 -0.143252180 0.275134720 C3 C 0.367833730 0.326683560 0.034715390 C4 C 0.179108030 0.312678390 0.240794620 C5 C 0.113454820 0.168810650 0.267495030 C6 C 0.284028030 0.560803790 -0.004683990 C7 C 0.407706260 0.252400620 0.095631550 C8 C 0.370348850 0.280438040 -0.008738850 C9 C 0.156201460 0.009359920 0.247323660 C10 C 0.324261720 0.484900820 0.055712320 C11 C -0.059959120 0.045118590 0.340822950 C12 C 0.265601770 -0.004719420 0.200032340 C13 C 0.510810800 0.400699530 0.144812140 C14 C 0.322312820 0.527423030 0.096912370 C15 C 0.449246830 0.142900710 0.122526320 C16 C 0.329796620 0.135557720 0.173918570 C17 C 0.722356340 0.455079280 0.132708360 C18 C 0.285865550 0.294945150 0.194603210 C19 C 0.592783680 0.507159950 0.149225200 C20 C 0.363726550 0.411719630 0.116360900 C21 C 0.903891000 0.240456230 0.094468280 C22 C 0.409545890 0.211119140 0.055418990 C23 C 0.681362360 0.190747460 0.108001010 C24 C 0.554869800 0.241371070 0.124099440 C25 C 0.767460340 0.296740090 0.112013690 C26 C 0.933484950 0.512170190 0.120919240 C27 C 0.324734290 0.410963260 -0.026625010 C28 C -0.023930870 -0.111728480 0.323575580 C29 C 0.982987080 0.361662270 0.100686250 N1 N 0.283267690 0.598365140 0.035258170 N2 N 0.005745930 0.182277260 0.314038750 N3 N 0.807312320 0.559124930 0.136605360 H1 H 0.334339780 0.559121930 0.176617970 H2 H 0.252131410 0.711502430 0.050341020 H3 H 0.145327490 0.435161210 0.256694660 H4 H -0.024675180 0.296492030 0.328399170 H5 H 0.296048230 -0.129213850 0.185539540 H6 H 0.288510080 0.649867140 0.112838950 H7 H 0.483132010 0.020145100 0.106572490 H8 H 0.558945260 0.629615280 0.165138260 H9 H 0.442523990 0.090398450 0.038399750 H10 H 0.719069850 0.069667500 0.091900220 H11 H 0.774831910 0.672368050 0.151424360 H12 H 1.083242300 0.328168800 0.088624680 H13 H -0.077923710 -0.217737410 0.345657090 H14 H 0.324163190 0.385011720 -0.058178530 H15 H -0.142625740 0.070980620 0.376711970 H16 H 0.249814560 0.659283740 -0.017447150 H17 H 0.990744020 0.603812780 0.125836920 O1 O 0.407959870 0.143119650 -0.027567740 O2 O 0.945079470 0.102903210 0.076306220 O3 O 0.123491200 -0.283370030 0.258180410 #END data_TH1_01690 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,+y,1/2-z 4 1/2-x,1/2-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,-y,1/2+z 8 1/2+x,1/2+y,1/2-z _cell_length_a 11.4558 _cell_length_b 22.0845 _cell_length_c 28.5946 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.697353370 0.011127630 0.121416050 C2 C 0.532048120 0.227123760 0.026972230 C3 C 0.781413730 0.086899750 0.256324500 C4 C 0.537620150 0.064761020 0.072502600 C5 C 0.500426780 0.118157330 0.049947360 C6 C 0.698953400 0.034981190 0.338810130 C7 C 0.792307820 0.086105920 0.171970110 C8 C 0.813874030 0.115424920 0.301600180 C9 C 0.570351470 0.170553510 0.050636340 C10 C 0.710667020 0.034829520 0.254837700 C11 C 0.355911050 0.170940710 0.004566040 C12 C 0.678163310 0.168978370 0.074191910 C13 C 0.817087460 0.000977160 0.099242170 C14 C 0.680444220 0.008152910 0.211705910 C15 C 0.828220260 0.107364850 0.123209750 C16 C 0.714602900 0.116904770 0.096226660 C17 C 0.970181900 -0.054058130 0.060717800 C18 C 0.643548040 0.064598830 0.095266620 C19 C 0.856762110 -0.052238110 0.079817340 C20 C 0.721205800 0.033818940 0.170967800 C21 C 1.161681280 -0.003705390 0.041416270 C22 C 0.821721250 0.112079480 0.214099640 C23 C 0.998913080 0.051387940 0.081544300 C24 C 0.888241080 0.053247240 0.100204100 C25 C 1.041925460 -0.002329340 0.061450360 C26 C 1.122331110 -0.110034560 0.022131850 C27 C 0.766606590 0.085026770 0.342687370 C28 C 0.418900550 0.222834590 0.003903880 C29 C 1.195716210 -0.061952130 0.021711750 N1 N 0.671128200 0.010153550 0.296448950 N2 N 0.394359390 0.119847830 0.026747810 N3 N 1.012750750 -0.106859380 0.040924260 H1 H 0.642491800 -0.029213680 0.120665890 H2 H 0.620519020 -0.027105420 0.295302910 H3 H 0.482999170 0.024568620 0.071765130 H4 H 0.344464600 0.082305620 0.026301680 H5 H 0.729943070 0.210061400 0.074084600 H6 H 0.625799850 -0.032030150 0.210941700 H7 H 0.882994150 0.147646790 0.123961840 H8 H 0.802096420 -0.092414120 0.079078580 H9 H 0.876020970 0.152164240 0.216432300 H10 H 1.056294770 0.090417280 0.081566250 H11 H 0.961266450 -0.143818820 0.040438390 H12 H 1.281911570 -0.065898930 0.006583540 H13 H 0.386096890 0.262513220 -0.013951030 H14 H 0.787071270 0.103593770 0.376713420 H15 H 0.271702770 0.166892970 -0.012376290 H16 H 0.663060910 0.011784840 0.368930200 H17 H 1.146071970 -0.153656890 0.007661280 O1 O 0.875437580 0.160840610 0.303628600 O2 O 1.225584130 0.040907790 0.041730850 O3 O 0.591743920 0.273279400 0.027189500 #END data_TH1_01691 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,+y,1/2-z 4 1/2-x,1/2-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,-y,1/2+z 8 1/2+x,1/2+y,1/2-z _cell_length_a 19.1793 _cell_length_b 10.1549 _cell_length_c 30.1106 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.207871040 0.588238670 0.385404670 C2 C 0.177419260 0.951052680 0.237930400 C3 C 0.002912020 0.413278850 0.385472430 C4 C 0.254392750 0.680446420 0.310885100 C5 C 0.245187440 0.770062210 0.275600740 C6 C -0.015073730 0.140892150 0.385926310 C7 C 0.080179500 0.601101190 0.385230150 C8 C -0.069262850 0.359788250 0.385491910 C9 C 0.187669280 0.856120230 0.274960770 C10 C 0.061146590 0.328938630 0.385682090 C11 C 0.285157830 0.860505150 0.206314910 C12 C 0.139316670 0.851580070 0.310079010 C13 C 0.205963170 0.679499050 0.425718790 C14 C 0.129354360 0.380744490 0.385668290 C15 C 0.101111150 0.746246980 0.385006940 C16 C 0.148215420 0.764176190 0.344542920 C17 C 0.244514010 0.773298180 0.494687800 C18 C 0.206208150 0.678297330 0.344782270 C19 C 0.253937180 0.682650810 0.459727990 C20 C 0.138209820 0.515313530 0.385444860 C21 C 0.176510080 0.955371250 0.531583190 C22 C 0.013645950 0.550361920 0.385245910 C23 C 0.138859450 0.853791810 0.459672590 C24 C 0.147970410 0.765379770 0.425525350 C25 C 0.186991890 0.859363990 0.494896440 C26 C 0.284065500 0.865798440 0.563762080 C27 C -0.073262580 0.216465160 0.385733430 C28 C 0.231046300 0.945851090 0.203680460 C29 C 0.229935850 0.951207540 0.565976310 N1 N 0.050419280 0.194077570 0.385903220 N2 N 0.292676150 0.774734530 0.240989620 N3 N 0.291791920 0.778997750 0.529398670 H1 H 0.252622680 0.521998200 0.385570240 H2 H 0.092163020 0.133912880 0.386053680 H3 H 0.298960210 0.614445960 0.311062310 H4 H 0.333791110 0.713062760 0.241514330 H5 H 0.095600240 0.919097730 0.308604450 H6 H 0.173945970 0.314801810 0.385833040 H7 H 0.056424270 0.812380200 0.384839610 H8 H 0.298504960 0.616650650 0.459884340 H9 H -0.032261840 0.612627350 0.385089840 H10 H 0.095134220 0.921346310 0.460810730 H11 H 0.332912220 0.717322300 0.529181890 H12 H 0.225266690 1.018686380 0.593606980 H13 H 0.226546470 1.012506090 0.175811960 H14 H -0.124363390 0.171423710 0.385754170 H15 H 0.325495150 0.855225270 0.181199660 H16 H -0.017009560 0.034289970 0.386107480 H17 H 0.324250960 0.861269670 0.588992480 O1 O -0.120708110 0.431692210 0.385299440 O2 O 0.126684810 1.031201000 0.532375520 O3 O 0.127600690 1.026855390 0.236760560 #END data_TH1_01692 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 22.0692 _cell_length_b 12.4704 _cell_length_c 21.5092 _cell_angle_alpha 90.0 _cell_angle_beta 113.4139 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.265850280 1.003620990 0.767838370 C2 C 0.396062680 0.761615980 0.626039910 C3 C 0.434071800 1.166384060 0.915363860 C4 C 0.272531930 0.948096330 0.654707300 C5 C 0.305518210 0.888137340 0.622067300 C6 C 0.433779290 1.387498190 0.934244630 C7 C 0.377794020 1.006962970 0.856929780 C8 C 0.493779940 1.217162570 0.967136720 C9 C 0.360880630 0.825189330 0.659900590 C10 C 0.378426640 1.228009120 0.876538100 C11 C 0.314859310 0.833069570 0.519084640 C12 C 0.382968650 0.822844930 0.730922080 C13 C 0.250125800 0.917519360 0.809729220 C14 C 0.322070080 1.179009320 0.827589120 C15 C 0.368065800 0.887920230 0.838930510 C16 C 0.350837230 0.881316430 0.762865270 C17 C 0.183251710 0.815938770 0.853396080 C18 C 0.295297220 0.944196860 0.724273090 C19 C 0.189465420 0.899041220 0.811865460 C20 C 0.322240390 1.069773790 0.818283330 C21 C 0.232187700 0.664860610 0.936105840 C22 C 0.432754180 1.054924400 0.904684030 C23 C 0.299482420 0.773545390 0.888872510 C24 C 0.305640180 0.854622840 0.848369770 C25 C 0.238141440 0.752715070 0.892126460 C26 C 0.115373020 0.715263660 0.896499770 C27 C 0.488870320 1.332922610 0.973242370 C28 C 0.368336660 0.770965160 0.552441780 C29 C 0.166146800 0.651568570 0.934978970 N1 N 0.379869500 1.337680520 0.887160400 N2 N 0.283904700 0.890306380 0.552183370 N3 N 0.122949690 0.795260300 0.856705930 H1 H 0.223003810 1.052126080 0.738036890 H2 H 0.339998630 1.381619350 0.859323240 H3 H 0.229853020 0.996424130 0.625042130 H4 H 0.244283950 0.935406950 0.525213690 H5 H 0.425723040 0.773617010 0.758590730 H6 H 0.279380470 1.227291970 0.797892660 H7 H 0.410850730 0.839495130 0.868687020 H8 H 0.146797970 0.947375370 0.782178070 H9 H 0.476372350 1.009740690 0.935390810 H10 H 0.340779310 0.723457970 0.919300420 H11 H 0.083740520 0.840599040 0.828951000 H12 H 0.158578330 0.588944890 0.965942900 H13 H 0.391741640 0.726634260 0.524806440 H14 H 0.530727730 1.374645340 1.010057970 H15 H 0.293562220 0.840997170 0.464436370 H16 H 0.429222560 1.473487740 0.938058840 H17 H 0.065977350 0.706593890 0.895008100 O1 O 0.542791830 1.164820790 1.001483650 O2 O 0.279463040 0.608871380 0.970271290 O3 O 0.444432600 0.706271750 0.658132990 #END data_TH1_01693 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,+y,1/2-z 4 1/2-x,1/2-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,-y,1/2+z 8 1/2+x,1/2+y,1/2-z _cell_length_a 23.3737 _cell_length_b 11.3626 _cell_length_c 22.591 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.781372810 0.786221170 0.030904560 C2 C 0.995157970 0.588532430 0.115108730 C3 C 0.843788240 1.109008350 -0.046130540 C4 C 0.851284680 0.609681540 0.036050460 C5 C 0.903614110 0.564761610 0.057350080 C6 C 0.814451390 1.175091910 -0.161017980 C7 C 0.836768710 0.969413460 0.034174060 C8 C 0.866857140 1.221495270 -0.069837410 C9 C 0.939874360 0.634947840 0.092392880 C10 C 0.807902510 1.036981540 -0.080636790 C11 C 0.970621290 0.404704280 0.064067000 C12 C 0.923200410 0.750862290 0.105940590 C13 C 0.752669510 0.827559500 0.087987220 C14 C 0.786264610 0.930501800 -0.057701720 C15 C 0.847627950 0.917758550 0.095586410 C16 C 0.872143640 0.794853390 0.085188750 C17 C 0.677716160 0.846625000 0.160051750 C18 C 0.836122930 0.723438190 0.050043820 C19 C 0.697814610 0.801169570 0.105826240 C20 C 0.800769890 0.897898890 -0.000943220 C21 C 0.692376460 0.966339510 0.252756650 C22 C 0.857845710 1.073312170 0.011716600 C23 C 0.768955530 0.943315740 0.176066720 C24 C 0.788643020 0.899033440 0.123154180 C25 C 0.713101350 0.917905650 0.195490360 C26 C 0.602061110 0.864561670 0.231633780 C27 C 0.849128920 1.248342250 -0.130198440 C28 C 1.007422150 0.467489250 0.097942300 C29 C 0.633862770 0.933590550 0.267778370 N1 N 0.794144780 1.072339770 -0.137549780 N2 N 0.920143110 0.450732790 0.044078650 N3 N 0.622767600 0.821777630 0.179277920 H1 H 0.753600270 0.731082780 0.003787950 H2 H 0.768460030 1.020667410 -0.162161360 H3 H 0.823609360 0.554790580 0.009037390 H4 H 0.894133250 0.400671430 0.018994800 H5 H 0.952063880 0.802632840 0.133006790 H6 H 0.758599760 0.875551470 -0.084695820 H7 H 0.875360860 0.972816240 0.122658080 H8 H 0.670160760 0.746251340 0.078803660 H9 H 0.885561570 1.130715370 0.037143460 H10 H 0.795125170 0.998449010 0.204356920 H11 H 0.597521990 0.770756790 0.153849590 H12 H 0.616257220 0.966087420 0.308925480 H13 H 1.047041090 0.428586880 0.113071240 H14 H 0.864496700 1.329030590 -0.150001770 H15 H 0.978994290 0.314686330 0.050877670 H16 H 0.800828390 1.193554690 -0.205896310 H17 H 0.558523120 0.839309950 0.242048230 O1 O 0.898218680 1.285492110 -0.040454750 O2 O 0.722565330 1.028682600 0.284275800 O3 O 1.027370000 0.648349800 0.145708900 #END data_TH1_01694 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 44.3765 _cell_length_b 11.0368 _cell_length_c 13.2426 _cell_angle_alpha 90.0 _cell_angle_beta 50.8712 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.163996670 0.982061090 0.885684180 C2 C 0.106647520 0.542780830 1.195459470 C3 C 0.055717520 1.136260710 1.012816130 C4 C 0.161874350 0.839864780 1.045653180 C5 C 0.147319810 0.732303820 1.119667250 C6 C 0.035931150 1.375705270 1.097540340 C7 C 0.101412070 0.971015920 0.930020680 C8 C 0.017916470 1.183431930 1.055233810 C9 C 0.122177280 0.656436590 1.117819940 C10 C 0.081117090 1.210265360 1.015075330 C11 C 0.143916980 0.595970200 1.268254410 C12 C 0.111713070 0.689381250 1.040961140 C13 C 0.182370690 0.935064610 0.749400270 C14 C 0.116893250 1.164589100 0.974611210 C15 C 0.117565040 0.843405010 0.880592690 C16 C 0.125888730 0.794329000 0.968665240 C17 C 0.231912530 0.909230150 0.518796340 C18 C 0.151117790 0.869708880 0.971381050 C19 C 0.219345970 0.960059390 0.637432320 C20 C 0.126653870 1.046295450 0.932763380 C21 C 0.220027160 0.779940040 0.390091540 C22 C 0.066506610 1.015752810 0.969544930 C23 C 0.169474710 0.810185360 0.630682280 C24 C 0.157159460 0.859720750 0.746558210 C25 C 0.207096790 0.834052390 0.514623480 C26 C 0.281936290 0.884618820 0.287908880 C27 C 0.010203910 1.309407430 1.097769310 C28 C 0.119655370 0.519081060 1.270808160 C29 C 0.259544880 0.811652710 0.277168260 N1 N 0.070419590 1.328819040 1.057712190 N2 N 0.157559160 0.699661900 1.195420420 N3 N 0.268919380 0.932567060 0.404424280 H1 H 0.183459180 1.040187770 0.887823470 H2 H 0.088638480 1.381610880 1.059246190 H3 H 0.181260200 0.897790930 1.047759420 H4 H 0.175551160 0.754085200 1.196602100 H5 H 0.092306990 0.629056690 1.041650200 H6 H 0.136288560 1.222454280 0.976725750 H7 H 0.098129450 0.785370810 0.878465290 H8 H 0.238723920 1.017968160 0.639595510 H9 H 0.046315270 0.961125510 0.968967330 H10 H 0.151076970 0.751972260 0.624206520 H11 H 0.286626880 0.986385170 0.407636350 H12 H 0.270679180 0.775125770 0.183579830 H13 H 0.109359850 0.437738710 1.329434150 H14 H -0.016848750 1.349102100 1.129868810 H15 H 0.153896020 0.579874320 1.323555990 H16 H 0.030708220 1.469402640 1.128786210 H17 H 0.311356230 0.909173560 0.205128600 O1 O -0.004630620 1.120333680 1.054015440 O2 O 0.198820730 0.714200120 0.384429030 O3 O 0.084683880 0.475454590 1.195177710 #END data_TH1_01695 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 47.4705 _cell_length_b 20.3858 _cell_length_c 11.1638 _cell_angle_alpha 90.0 _cell_angle_beta 141.8175 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.233901800 1.164006610 0.841279630 C2 C 0.074140370 1.020892210 0.466102430 C3 C 0.187835140 1.226022940 0.338272360 C4 C 0.172604780 1.143093710 0.798885260 C5 C 0.133778750 1.107266290 0.704557290 C6 C 0.194026590 1.356575640 0.286522860 C7 C 0.200345630 1.143327300 0.531499380 C8 C 0.171298920 1.243906580 0.161403030 C9 C 0.115073160 1.058988950 0.566498420 C10 C 0.206256900 1.273652720 0.477212340 C11 C 0.075760760 1.085155120 0.657328950 C12 C 0.135664460 1.046893950 0.523645310 C13 C 0.267666480 1.109190360 0.925354250 C14 C 0.221840570 1.256139310 0.644411600 C15 C 0.199987750 1.075040180 0.586649110 C16 C 0.173558980 1.081815390 0.615559800 C17 C 0.338584920 1.050510850 1.168574120 C18 C 0.192004950 1.130159930 0.753924760 C19 C 0.311745830 1.104532630 1.114132960 C20 C 0.218774750 1.191637850 0.669906290 C21 C 0.348650830 0.944828580 1.088029750 C22 C 0.185154450 1.160510160 0.368402210 C23 C 0.275507590 1.008140310 0.840484400 C24 C 0.249263390 1.060833370 0.787086780 C25 C 0.320672460 1.002015830 1.032309190 C26 C 0.409909370 0.992550920 1.414402520 C27 C 0.175967110 1.313218070 0.147437440 C28 C 0.056092960 1.038112020 0.523274330 C29 C 0.394773680 0.944255500 1.290609050 N1 N 0.208849420 1.338085090 0.447161130 N2 N 0.113434550 1.119071560 0.746396140 N3 N 0.383044520 1.044356560 1.357239630 H1 H 0.248117070 1.201303040 0.948013060 H2 H 0.222043500 1.372084740 0.546766260 H3 H 0.186774330 1.180249410 0.905204510 H4 H 0.126874540 1.153640110 0.845220660 H5 H 0.120441720 1.009421720 0.416684830 H6 H 0.236002470 1.293272750 0.750764910 H7 H 0.185791610 1.037803770 0.480065500 H8 H 0.325895920 1.141693490 1.220408650 H9 H 0.170801940 1.125017020 0.258751200 H10 H 0.262727100 0.969992020 0.739055530 H11 H 0.395791860 1.079114030 1.454501330 H12 H 0.416861030 0.903902710 1.340240080 H13 H 0.026298610 1.012138380 0.455357310 H14 H 0.164539500 1.329371010 0.021987480 H15 H 0.062843680 1.098610990 0.701661830 H16 H 0.197767920 1.408246030 0.278660030 H17 H 0.444056670 0.992961220 1.565372500 O1 O 0.155117510 1.203099910 0.038559290 O2 O 0.333658880 0.902045050 0.971340250 O3 O 0.057314220 0.978616110 0.345258790 #END data_TH1_01696 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 39.3292 _cell_length_b 13.4833 _cell_length_c 13.0157 _cell_angle_alpha 90.0 _cell_angle_beta 127.6052 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.359339210 1.267057100 0.533855440 C2 C 0.435151780 1.449080130 0.313026960 C3 C 0.419526290 0.979231850 0.631157110 C4 C 0.399845910 1.414840670 0.526357870 C5 C 0.417918710 1.456657460 0.470310130 C6 C 0.460848780 0.897999680 0.877646540 C7 C 0.379752330 1.114281830 0.481662200 C8 C 0.439574070 0.879635250 0.657895510 C9 C 0.416207710 1.405721990 0.372852580 C10 C 0.421225820 1.031822920 0.727613990 C11 C 0.455481240 1.591075050 0.457931320 C12 C 0.396178150 1.312256670 0.331938720 C13 C 0.313407270 1.245976040 0.414399600 C14 C 0.402098340 1.126212060 0.701177320 C15 C 0.355754380 1.171388530 0.353891950 C16 C 0.378523430 1.271327090 0.386535110 C17 C 0.236422680 1.247434800 0.281063360 C18 C 0.380458220 1.323262380 0.484316940 C19 C 0.276540350 1.272703080 0.397782900 C20 C 0.381688070 1.166306180 0.579392270 C21 C 0.191887840 1.168637040 0.059385840 C22 C 0.398437470 1.022163040 0.507638120 C23 C 0.272251110 1.169402190 0.202718990 C24 C 0.311434260 1.193997280 0.316577070 C25 C 0.234009580 1.195686240 0.182876760 C26 C 0.159361920 1.249732710 0.149158780 C27 C 0.460369420 0.843553660 0.789319150 C28 C 0.454930900 1.546043690 0.363905820 C29 C 0.154796600 1.200065200 0.050951820 N1 N 0.442003190 0.989385120 0.849079320 N2 N 0.437659700 1.548613790 0.510397410 N3 N 0.198735080 1.273193860 0.261268110 H1 H 0.360843760 1.307159150 0.609299590 H2 H 0.443179920 1.027146470 0.917950590 H3 H 0.401338700 1.454758880 0.601511290 H4 H 0.438849250 1.584925430 0.580149310 H5 H 0.395395910 1.274942410 0.256749450 H6 H 0.403589070 1.166184100 0.776295410 H7 H 0.354255270 1.131343960 0.278569230 H8 H 0.278050300 1.312641660 0.472953870 H9 H 0.397688180 0.979782930 0.435505790 H10 H 0.269304860 1.129591530 0.125274260 H11 H 0.200537360 1.310218910 0.331654750 H12 H 0.123198700 1.182582660 -0.036556910 H13 H 0.469310400 1.581559030 0.324340510 H14 H 0.475573390 0.771481900 0.814892120 H15 H 0.470017520 1.663096400 0.496920030 H16 H 0.476135090 0.872428310 0.975725590 H17 H 0.132189310 1.273680330 0.144653030 O1 O 0.438447480 0.832619840 0.575104250 O2 O 0.189110550 1.123505680 -0.027369060 O3 O 0.433999640 1.405823880 0.227965410 #END data_TH1_01697 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,1/2+y,1/2-z 4 1/2-x,-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,1/2-y,1/2+z 8 1/2+x,+y,1/2-z _cell_length_a 26.493 _cell_length_b 11.5371 _cell_length_c 22.1741 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.111055580 0.706835270 0.152864690 C2 C -0.081293980 0.844092550 0.050442050 C3 C 0.183115510 1.041246650 0.165577150 C4 C 0.013379620 0.701021360 0.156597520 C5 C -0.032624310 0.736194660 0.130378140 C6 C 0.227846250 1.116285860 0.272454150 C7 C 0.137735760 0.893517410 0.110642900 C8 C 0.207287190 1.157553270 0.166708800 C9 C -0.033015980 0.806465980 0.078493080 C10 C 0.182667270 0.970066770 0.217124940 C11 C -0.123396610 0.734798490 0.130955930 C12 C 0.013218190 0.841293460 0.053041060 C13 C 0.137812080 0.650234260 0.099413110 C14 C 0.159643330 0.859922540 0.215536360 C15 C 0.111363510 0.836732850 0.056971580 C16 C 0.058154340 0.807051770 0.078571170 C17 C 0.183377550 0.502770090 0.045768050 C18 C 0.058017110 0.736474200 0.130671780 C19 C 0.160125180 0.542433920 0.099113410 C20 C 0.137552290 0.822894150 0.162726150 C21 C 0.208227800 0.531235540 -0.062959050 C22 C 0.160227130 1.000992430 0.112276120 C23 C 0.160704280 0.681905920 -0.004731220 C24 C 0.137994380 0.720762570 0.047294320 C25 C 0.183823540 0.572140100 -0.006443190 C26 C 0.229013480 0.353947270 -0.007091810 C27 C 0.229595740 1.188955130 0.224526450 C28 C -0.126419550 0.802289380 0.081107440 C29 C 0.230772930 0.416278490 -0.058810290 N1 N 0.205220670 1.009917790 0.269514170 N2 N -0.078182760 0.702079570 0.155333140 N3 N 0.206163890 0.394792420 0.043950590 H1 H 0.110926340 0.652387170 0.193064300 H2 H 0.204856350 0.958841950 0.306344230 H3 H 0.013267880 0.646790050 0.196640450 H4 H -0.077813320 0.651804690 0.192460260 H5 H 0.011633190 0.895378600 0.013111320 H6 H 0.159505320 0.805658440 0.255567210 H7 H 0.111492260 0.891106350 0.016835590 H8 H 0.159992720 0.488224360 0.139164230 H9 H 0.161213210 1.057853960 0.073376240 H10 H 0.161695610 0.733208830 -0.045669480 H11 H 0.205800500 0.345301740 0.081361980 H12 H 0.249140080 0.381569780 -0.098450810 H13 H -0.162769130 0.826714470 0.062901670 H14 H 0.247775420 1.272582260 0.228279760 H15 H -0.156498510 0.702909980 0.154340090 H16 H 0.244206660 1.138104150 0.315758700 H17 H 0.245546520 0.268412800 -0.003153090 O1 O 0.208060550 1.220910020 0.122246430 O2 O 0.209028950 0.590440640 -0.108943590 O3 O -0.082427840 0.905386880 0.005214710 #END data_TH1_01698 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,+z 3 1/4-x,1/4+y,1/4+z 4 1/4+x,1/4-y,1/4+z 5 +x,1/2+y,1/2+z 6 -x,1/2-y,1/2+z 7 1/4-x,3/4+y,3/4+z 8 1/4+x,3/4-y,3/4+z 9 1/2+x,+y,1/2+z 10 1/2-x,-y,1/2+z 11 3/4-x,1/4+y,3/4+z 12 3/4+x,1/4-y,3/4+z 13 1/2+x,1/2+y,+z 14 1/2-x,1/2-y,+z 15 3/4-x,3/4+y,1/4+z 16 3/4+x,3/4-y,1/4+z _cell_length_a 40.5481 _cell_length_b 24.9989 _cell_length_c 11.1179 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.387025110 0.146986860 0.259359940 C2 C 0.392849990 0.363935050 0.442898180 C3 C 0.439055100 0.167975140 -0.075773030 C4 C 0.400940660 0.211939050 0.433601360 C5 C 0.401997000 0.265226530 0.474985350 C6 C 0.491071590 0.101072580 -0.140909230 C7 C 0.396945150 0.192658980 0.067513000 C8 C 0.455873370 0.177530500 -0.192670980 C9 C 0.391848560 0.307581590 0.400239980 C10 C 0.449021220 0.126162920 0.000820370 C11 C 0.414375900 0.327954010 0.632649430 C12 C 0.380604220 0.296046310 0.283337140 C13 C 0.351097180 0.141741700 0.219721500 C14 C 0.432892390 0.117463450 0.111459180 C15 C 0.368132270 0.224552220 0.119423500 C16 C 0.379557530 0.244062510 0.242792560 C17 C 0.297187730 0.102387400 0.206847470 C18 C 0.389818010 0.201898340 0.318772040 C19 C 0.329734270 0.101310710 0.251438210 C20 C 0.407196830 0.150525120 0.143592100 C21 C 0.252373250 0.145671210 0.083487770 C22 C 0.412715010 0.201088640 -0.040440970 C23 C 0.309039350 0.184858780 0.100255700 C24 C 0.340814530 0.183872030 0.143686150 C25 C 0.286634320 0.144110900 0.131060790 C26 C 0.243373240 0.062278570 0.195185980 C27 C 0.482718880 0.140523790 -0.218653740 C28 C 0.404982700 0.370488180 0.565413220 C29 C 0.231662350 0.101207730 0.122009440 N1 N 0.474951190 0.093642660 -0.034190960 N2 N 0.413058160 0.276702520 0.589975640 N3 N 0.275085020 0.062339110 0.236999380 H1 H 0.394946370 0.114472110 0.318019030 H2 H 0.482040860 0.063748430 0.020752580 H3 H 0.408829500 0.179540240 0.491999550 H4 H 0.420309360 0.246334550 0.643301420 H5 H 0.372970040 0.329538910 0.228022770 H6 H 0.440774140 0.085081370 0.169917150 H7 H 0.360225540 0.257018390 0.060850160 H8 H 0.337632960 0.068927460 0.309862400 H9 H 0.405637030 0.232919660 -0.101410650 H10 H 0.300155680 0.216409250 0.041742260 H11 H 0.282689320 0.032523200 0.291238320 H12 H 0.206445390 0.100033780 0.090414320 H13 H 0.406316920 0.410564000 0.601740340 H14 H 0.495952610 0.145375790 -0.302408860 H15 H 0.423447560 0.332035200 0.723825890 H16 H 0.510938790 0.073203500 -0.158659560 H17 H 0.228358340 0.028940790 0.224750400 O1 O 0.447555380 0.213780540 -0.260682190 O2 O 0.242703480 0.181694920 0.017270130 O3 O 0.384118490 0.401417490 0.379083350 #END data_TH1_01699 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,1/2+y,1/2-z 4 1/2-x,-y,1/2+z _cell_length_a 16.7511 _cell_length_b 13.8381 _cell_length_c 11.434 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.335276210 0.231598270 0.137242950 C2 C 0.644466230 0.364673560 0.298929290 C3 C 0.400585040 0.125472290 -0.204353600 C4 C 0.444534040 0.232611650 0.297505270 C5 C 0.519963750 0.266493790 0.333751560 C6 C 0.357035070 -0.058986090 -0.278691210 C7 C 0.399335990 0.248516960 -0.054538240 C8 C 0.425125020 0.093641740 -0.323252620 C9 C 0.564854080 0.328474330 0.261634550 C10 C 0.356334550 0.064277950 -0.130427820 C11 C 0.624016840 0.270865570 0.478570010 C12 C 0.533422050 0.356279280 0.152573860 C13 C 0.291676500 0.325914180 0.110025500 C14 C 0.333373700 0.095219720 -0.017854190 C15 C 0.417060770 0.346088100 0.002309130 C16 C 0.459814930 0.323278480 0.117051640 C17 C 0.185209220 0.442002280 0.116390750 C18 C 0.415344290 0.261072690 0.190317410 C19 C 0.217109420 0.351852190 0.149839140 C20 C 0.354902240 0.186351530 0.018824670 C21 C 0.195778450 0.599903560 0.007577130 C22 C 0.421690960 0.218196500 -0.164385980 C23 C 0.304849380 0.476118570 0.004163300 C24 C 0.336077200 0.388157530 0.036714520 C25 C 0.228802670 0.504659490 0.043428940 C26 C 0.077854190 0.557221980 0.123951330 C27 C 0.399580350 -0.003767570 -0.354062140 C28 C 0.670191510 0.330561910 0.413485510 C29 C 0.116620260 0.620796990 0.054049980 N1 N 0.335653780 -0.026933770 -0.170000410 N2 N 0.551058890 0.239236080 0.441019240 N3 N 0.110383200 0.470279900 0.154886690 H1 H 0.300994270 0.183601040 0.193804550 H2 H 0.303989100 -0.070599570 -0.116959120 H3 H 0.410368160 0.184799430 0.353816350 H4 H 0.518837980 0.194877970 0.492476470 H5 H 0.569453660 0.404046320 0.099100360 H6 H 0.299226210 0.047435530 0.038515810 H7 H 0.451294040 0.394006520 -0.054170610 H8 H 0.182975400 0.304023650 0.206171390 H9 H 0.455762410 0.263562030 -0.223394100 H10 H 0.336888960 0.525977490 -0.051903810 H11 H 0.079295180 0.425332560 0.207085480 H12 H 0.089285210 0.689023870 0.031126900 H13 H 0.727656370 0.354326240 0.445621670 H14 H 0.415588900 -0.031193710 -0.439476160 H15 H 0.642117160 0.244785400 0.563863100 H16 H 0.337533520 -0.131504220 -0.300028580 H17 H 0.019028820 0.571478140 0.159301100 O1 O 0.463735470 0.145918430 -0.388997390 O2 O 0.232843670 0.655534540 -0.056008660 O3 O 0.684529660 0.418733920 0.237291620 #END data_TH1_01700 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 11.3333 _cell_length_b 8.8586 _cell_length_c 37.8533 _cell_angle_alpha 90.0 _cell_angle_beta 49.7618 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.000469210 0.927097960 0.130721820 C2 C -0.255441970 0.782503830 0.317719070 C3 C -0.040334950 0.492610450 0.088005320 C4 C -0.192385180 0.989258340 0.218288340 C5 C -0.251652040 0.950470930 0.263241420 C6 C -0.178090930 0.461790530 0.048469480 C7 C 0.038649310 0.652941100 0.121080580 C8 C -0.050434810 0.339382440 0.074084340 C9 C -0.193854930 0.824497990 0.270473600 C10 C -0.098732530 0.619869390 0.081482470 C11 C -0.427655740 1.001096030 0.345008320 C12 C -0.075837560 0.737477100 0.232164590 C13 C 0.173421550 0.939432400 0.104876660 C14 C -0.088511520 0.764642670 0.094806620 C15 C 0.109274410 0.693697570 0.143158990 C16 C -0.017858080 0.775160810 0.188266000 C17 C 0.425977820 1.051889300 0.055876800 C18 C -0.076915100 0.901957780 0.181481410 C19 C 0.267984190 1.058163770 0.077410400 C20 C -0.020444970 0.779804570 0.114335270 C21 C 0.652809290 0.918426210 0.039775250 C22 C 0.028578150 0.511728150 0.108053100 C23 C 0.386851550 0.806731530 0.090575670 C24 C 0.232621140 0.812656860 0.111617990 C25 C 0.486397510 0.926306470 0.062304980 C26 C 0.677923600 1.166576570 0.006689120 C27 C -0.124276720 0.334879520 0.053774360 C28 C -0.377237940 0.881508030 0.354342620 C29 C 0.743334570 1.049226360 0.011432710 N1 N -0.166491980 0.600702000 0.061746090 N2 N -0.367819500 1.035874590 0.301009420 N3 N 0.524222510 1.169387890 0.028032580 H1 H -0.045146740 1.024934400 0.125508600 H2 H -0.208198020 0.691915860 0.057110420 H3 H -0.237792630 1.086698850 0.213080400 H4 H -0.409008730 1.125958090 0.295754500 H5 H -0.033844380 0.641209350 0.238888630 H6 H -0.133932940 0.862127500 0.089620640 H7 H 0.154812180 0.596002050 0.148365000 H8 H 0.222512480 1.155595140 0.072222320 H9 H 0.072416150 0.411527560 0.112605600 H10 H 0.436925000 0.711671590 0.094826490 H11 H 0.480742900 1.259134480 0.023480770 H12 H 0.865314300 1.050338290 -0.005907570 H13 H -0.426917390 0.856926010 0.389531320 H14 H -0.135187190 0.226593210 0.042925160 H15 H -0.517994230 1.075907030 0.371754330 H16 H -0.233268870 0.460669450 0.033455870 H17 H 0.743305970 1.264699180 -0.014215450 O1 O -0.000240910 0.227028500 0.079495420 O2 O 0.707706020 0.809899240 0.044939450 O3 O -0.206613400 0.673069960 0.324740820 #END data_TH1_01701 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 1/2-x,1/2+y,-z 4 -x,-y,+z _cell_length_a 10.9382 _cell_length_b 30.5601 _cell_length_c 9.0595 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.152495260 0.381237760 0.465159300 C2 C -0.027380500 0.336335940 -0.117666060 C3 C 0.281072510 0.512353530 0.381407170 C4 C -0.022390030 0.351683980 0.300230600 C5 C -0.062827390 0.341157240 0.156778900 C6 C 0.212634780 0.582242540 0.561031860 C7 C 0.270387780 0.435244380 0.324324460 C8 C 0.328889920 0.556678990 0.346026640 C9 C 0.014253810 0.347321620 0.034128160 C10 C 0.202953000 0.505549380 0.502707310 C11 C -0.221013020 0.314071080 -0.003351070 C12 C 0.132531030 0.364176650 0.056527660 C13 C 0.270609640 0.354760890 0.476088390 C14 C 0.158168060 0.463374030 0.535243240 C15 C 0.296744810 0.392942960 0.240302650 C16 C 0.172151140 0.374470680 0.196456010 C17 C 0.415702590 0.305005580 0.582869810 C18 C 0.093829520 0.368119390 0.318679810 C19 C 0.302712780 0.327121120 0.589705020 C20 C 0.192007550 0.428859600 0.446472650 C21 C 0.614015960 0.287887330 0.453450690 C22 C 0.314014070 0.476430760 0.292740080 C23 C 0.459271740 0.339490480 0.347465470 C24 C 0.349031790 0.361104300 0.353953090 C25 C 0.494637080 0.311031620 0.461871560 C26 C 0.559721780 0.255082590 0.691825840 C27 C 0.287997480 0.591017490 0.446159170 C28 C -0.151544580 0.319204450 -0.125893100 C29 C 0.639780960 0.259419240 0.578716540 N1 N 0.170691420 0.540964740 0.589761890 N2 N -0.179186370 0.324574490 0.134389460 N3 N 0.450755780 0.276982200 0.695301020 H1 H 0.092024170 0.376332850 0.559417230 H2 H 0.114785790 0.536020920 0.676501140 H3 H -0.082595700 0.346804660 0.394148340 H4 H -0.234187940 0.320192610 0.222306990 H5 H 0.189627580 0.368543160 -0.040155390 H6 H 0.097931810 0.458472850 0.629119560 H7 H 0.357120500 0.397843680 0.146185440 H8 H 0.242461500 0.322244990 0.683582000 H9 H 0.374292200 0.482753370 0.200191020 H10 H 0.522075100 0.343426610 0.255864170 H11 H 0.394134170 0.272719650 0.781774320 H12 H 0.725289830 0.241649110 0.579184080 H13 H -0.187257160 0.310593770 -0.233361330 H14 H 0.319617160 0.624029900 0.426313630 H15 H -0.313428070 0.301390580 -0.007282140 H16 H 0.181293180 0.607319850 0.636579890 H17 H 0.577271490 0.234091540 0.785806890 O1 O 0.397068710 0.563283150 0.240739050 O2 O 0.684121760 0.292716210 0.348913950 O3 O 0.038439470 0.341487850 -0.226019680 #END data_TH1_01702 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,+y,1/2-z 4 1/2-x,1/2-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,-y,1/2+z 8 1/2+x,1/2+y,1/2-z _cell_length_a 11.2332 _cell_length_b 12.5029 _cell_length_c 41.5858 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.218570070 0.793182000 0.074637700 C2 C 0.401119810 0.945835620 0.196746420 C3 C 0.079468950 1.088390950 0.036281800 C4 C 0.392705630 0.805683100 0.115282580 C5 C 0.433847330 0.844213310 0.145147390 C6 C 0.137585280 1.157608720 -0.025472290 C7 C 0.098576510 0.956570160 0.078425690 C8 C 0.028243210 1.190966780 0.024617030 C9 C 0.358725760 0.904786160 0.165200010 C10 C 0.155676950 1.027108200 0.016729700 C11 C 0.591442830 0.859285890 0.184026890 C12 C 0.241699220 0.926485190 0.155037920 C13 C 0.106505140 0.732219090 0.084495330 C14 C 0.203729270 0.929950880 0.028036670 C15 C 0.077948250 0.904967720 0.111254020 C16 C 0.201394000 0.888948810 0.125897180 C17 C -0.029686120 0.584401210 0.086960050 C18 C 0.277744840 0.828206520 0.105989870 C19 C 0.077791390 0.629168960 0.075752720 C20 C 0.174988380 0.895792850 0.058545440 C21 C -0.220176910 0.597608780 0.118750950 C22 C 0.051755690 1.051374940 0.067349170 C23 C -0.074801660 0.749080620 0.115307840 C24 C 0.030056950 0.792906620 0.104390720 C25 C -0.106603100 0.643970240 0.106786210 C26 C -0.164824050 0.435383910 0.089095550 C27 C 0.063814540 1.220307840 -0.007912470 C28 C 0.523840670 0.917936330 0.204432490 C29 C -0.242685420 0.488290040 0.108211490 N1 N 0.182791510 1.063743000 -0.013832540 N2 N 0.548977620 0.823008480 0.155208630 N3 N -0.061222740 0.480984890 0.078610790 H1 H 0.277520170 0.746326110 0.059287690 H2 H 0.237337660 1.019764250 -0.027781710 H3 H 0.451396200 0.759010980 0.099985050 H4 H 0.602577240 0.779656750 0.140821220 H5 H 0.186102310 0.973336720 0.171022830 H6 H 0.262452170 0.883252420 0.012755420 H7 H 0.019090830 0.951760120 0.126579790 H8 H 0.136526160 0.582521160 0.060460870 H9 H -0.007169790 1.100394960 0.081802970 H10 H -0.135926620 0.792835110 0.130598450 H11 H -0.006053500 0.438507310 0.064421950 H12 H -0.323934660 0.450019560 0.116107170 H13 H 0.560013790 0.945483870 0.227067290 H14 H 0.029519200 1.294147620 -0.017798410 H15 H 0.682766150 0.837765620 0.189324260 H16 H 0.164990030 1.178084700 -0.049674510 H17 H -0.180019000 0.354154500 0.081023270 O1 O -0.038342920 1.245557540 0.041301410 O2 O -0.288446620 0.648262520 0.136049940 O3 O 0.337001720 0.998815090 0.214566970 #END data_TH1_01703 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 45.5922 _cell_length_b 14.4558 _cell_length_c 10.6082 _cell_angle_alpha 90.0 _cell_angle_beta 80.1339 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.344746570 0.546484180 0.364087730 C2 C 0.442025580 0.581210810 -0.063878460 C3 C 0.270204740 0.569339120 0.164479090 C4 C 0.394335360 0.483440570 0.237365940 C5 C 0.417594310 0.494239920 0.132198950 C6 C 0.224103290 0.440257710 0.200054180 C7 C 0.317063890 0.622868810 0.214548510 C8 C 0.245201930 0.581539770 0.092532200 C9 C 0.417617540 0.569102430 0.047347700 C10 C 0.270753800 0.494474000 0.248872120 C11 C 0.463658590 0.439836310 0.009652850 C12 C 0.394065360 0.633223300 0.068843430 C13 C 0.344974210 0.640102370 0.430717070 C14 C 0.294573300 0.483591940 0.316619850 C15 C 0.344264130 0.685452650 0.208655920 C16 C 0.371345360 0.622791370 0.171432920 C17 C 0.345536480 0.745430590 0.605336060 C18 C 0.371592420 0.547304820 0.255924660 C19 C 0.345382240 0.654095910 0.558805840 C20 C 0.317341820 0.547380340 0.299011590 C21 C 0.345438660 0.917887560 0.570285970 C22 C 0.293796860 0.633381410 0.148510260 C23 C 0.344864920 0.804737070 0.391906040 C24 C 0.344712260 0.715642100 0.346324310 C25 C 0.345279560 0.821264370 0.522316890 C26 C 0.346097650 0.849665020 0.781594980 C27 C 0.222215000 0.510628230 0.117527780 C28 C 0.465024400 0.510198500 -0.075464410 C29 C 0.345866680 0.925583830 0.706946850 N1 N 0.247505690 0.431559590 0.264386330 N2 N 0.440798150 0.431237030 0.110783370 N3 N 0.345941340 0.761908160 0.733629180 H1 H 0.344948170 0.488226700 0.429240500 H2 H 0.247944010 0.378044470 0.324822110 H3 H 0.394527070 0.425420160 0.302283860 H4 H 0.440735390 0.377720630 0.171613790 H5 H 0.394733030 0.690078510 0.001784400 H6 H 0.294783600 0.425573700 0.381526810 H7 H 0.344061740 0.743617730 0.143595410 H8 H 0.345580950 0.596051760 0.623678870 H9 H 0.292713580 0.690248330 0.082857180 H10 H 0.344672820 0.864587350 0.330488790 H11 H 0.346124280 0.707543650 0.792860290 H12 H 0.345996510 0.994115250 0.747755680 H13 H 0.483407010 0.515096860 -0.154511390 H14 H 0.203411050 0.515603780 0.068057230 H15 H 0.480534450 0.386457810 0.002616720 H16 H 0.207247150 0.386946600 0.219841570 H17 H 0.346416620 0.854011760 0.883286320 O1 O 0.244320080 0.646335560 0.018490380 O2 O 0.345210300 0.984925260 0.499440570 O3 O 0.442443050 0.645999380 -0.138961020 #END data_TH1_01704 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,1/2+y,1/2-z 4 1/2-x,-y,1/2+z _cell_length_a 19.1494 _cell_length_b 15.9766 _cell_length_c 10.7822 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.859409510 0.316670660 0.959523810 C2 C 1.143365680 0.366038310 0.787395880 C3 C 0.812379580 0.566754280 1.085130950 C4 C 0.951829810 0.300291760 0.785837820 C5 C 1.021344720 0.313388300 0.747338000 C6 C 0.691405840 0.649491500 1.009986920 C7 C 0.885511930 0.443655940 1.078621880 C8 C 0.799502160 0.652892000 1.132106190 C9 C 1.069918180 0.351903930 0.826970550 C10 C 0.764806430 0.527406690 1.004493670 C11 C 1.109927290 0.300380900 0.590408440 C12 C 1.048169160 0.377260780 0.945842250 C13 C 0.869715420 0.268309060 1.080370340 C14 C 0.777541440 0.445701810 0.960536160 C15 C 0.948170770 0.388009180 1.108474070 C16 C 0.980343300 0.364532400 0.983573730 C17 C 0.852502740 0.157846610 1.228283580 C18 C 0.932087840 0.325775630 0.902697700 C19 C 0.837124700 0.194616780 1.112581870 C20 C 0.837311030 0.404856700 0.997689020 C21 C 0.917051290 0.157569500 1.432029630 C22 C 0.872994800 0.523402410 1.121435930 C23 C 0.932883720 0.271053060 1.274232370 C24 C 0.917936020 0.307032870 1.161347440 C25 C 0.900420250 0.195762260 1.309778660 C26 C 0.834461690 0.046600140 1.375084620 C27 C 0.734985060 0.690865070 1.087647250 C28 C 1.159192160 0.337014970 0.662365550 C29 C 0.879986540 0.079797170 1.457685740 N1 N 0.705201440 0.570227350 0.968924340 N2 N 1.042895420 0.288519170 0.630399250 N3 N 0.820630790 0.083758950 1.263521380 H1 H 0.822200460 0.286769330 0.897082110 H2 H 0.671232320 0.541952620 0.911221250 H3 H 0.914749560 0.270512490 0.723668970 H4 H 1.008051260 0.260976930 0.573570740 H5 H 1.086812010 0.406734010 1.004920370 H6 H 0.740493240 0.415893090 0.898337870 H7 H 0.985322370 0.417871370 1.170817200 H8 H 0.800060770 0.164851930 1.050367190 H9 H 0.908577120 0.555418400 1.183593020 H10 H 0.969512380 0.298672610 1.339046070 H11 H 0.786360890 0.056738290 1.205064810 H12 H 0.889814830 0.048898870 1.545214200 H13 H 1.211789870 0.345520780 0.628060540 H14 H 0.722612810 0.753551350 1.118490820 H15 H 1.120708730 0.278416070 0.497314360 H16 H 0.643253640 0.676677160 0.975985420 H17 H 0.806446610 -0.011112470 1.392510590 O1 O 0.840354630 0.688276330 1.202443810 O2 O 0.958661580 0.189673460 1.504392030 O3 O 1.186488950 0.399534170 0.855450850 #END data_TH1_01705 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 19.9472 _cell_length_b 14.0324 _cell_length_c 47.6961 _cell_angle_alpha 90.0 _cell_angle_beta 26.2999 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.484317880 0.672107600 0.419149730 C2 C 0.936728540 0.617446350 0.162936040 C3 C 0.671512260 0.917974670 0.390733710 C4 C 0.549376360 0.648574690 0.342266980 C5 C 0.662678280 0.635378270 0.279340280 C6 C 0.496526260 1.079098800 0.467165420 C7 C 0.691698220 0.759126290 0.364022380 C8 C 0.743469630 1.000138390 0.378242600 C9 C 0.816252430 0.631342750 0.229481570 C10 C 0.518501520 0.920899870 0.439965330 C11 C 0.731751840 0.613347960 0.205105380 C12 C 0.855420240 0.640680600 0.243261780 C13 C 0.518000210 0.590907670 0.426921880 C14 C 0.451427940 0.842565180 0.451390510 C15 C 0.767359550 0.664910710 0.327847150 C16 C 0.744991230 0.653568410 0.304649180 C17 C 0.464579940 0.455177640 0.475973010 C18 C 0.591184190 0.657484730 0.354280970 C19 C 0.414794130 0.526145700 0.475853860 C20 C 0.537923400 0.762985450 0.413619110 C21 C 0.671204110 0.375929900 0.426495340 C22 C 0.756970940 0.835647930 0.352942360 C23 C 0.720155440 0.517635720 0.377523840 C24 C 0.671766470 0.586952880 0.377330970 C25 C 0.617385320 0.450447710 0.426876860 C26 C 0.408548650 0.319332990 0.525916010 C27 C 0.642935930 1.080898640 0.420645530 C28 C 0.881358270 0.608824470 0.155024380 C29 C 0.553769640 0.310828410 0.480188030 N1 N 0.434688710 1.002016590 0.477075670 N2 N 0.624479470 0.626189460 0.265632430 N3 N 0.363699170 0.388967490 0.524482220 H1 H 0.365668620 0.675128880 0.457422910 H2 H 0.325224370 1.003954290 0.512276810 H3 H 0.431179840 0.651591220 0.380403740 H4 H 0.514524250 0.629104130 0.301380700 H5 H 0.974620290 0.637272100 0.203829880 H6 H 0.333248430 0.845542680 0.489508030 H7 H 0.885830490 0.661901630 0.289631010 H8 H 0.296616530 0.529178880 0.513971810 H9 H 0.874447320 0.835632690 0.315429940 H10 H 0.836993010 0.512079790 0.340437080 H11 H 0.254415090 0.392485840 0.559563970 H12 H 0.585722260 0.254962790 0.482665120 H13 H 0.963492140 0.598610470 0.107691150 H14 H 0.688548810 1.142968620 0.413998090 H15 H 0.688492060 0.607078660 0.200156430 H16 H 0.420140450 1.138402220 0.499121010 H17 H 0.319767500 0.271647860 0.566151630 O1 O 0.876713630 0.998977290 0.335539440 O2 O 0.803951720 0.370636510 0.384129960 O3 O 1.071250760 0.613765310 0.118809250 #END data_TH1_01706 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 11.1387 _cell_length_b 20.4061 _cell_length_c 14.2378 _cell_angle_alpha 90.0 _cell_angle_beta 109.5478 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.522804950 0.666673750 0.812992350 C2 C 1.042962510 0.592378100 0.862423440 C3 C 0.321271180 0.539850550 0.568707590 C4 C 0.745038110 0.628903320 0.928744330 C5 C 0.870737850 0.611130430 0.937758530 C6 C 0.121643410 0.460367860 0.577229620 C7 C 0.483517830 0.620064570 0.646600390 C8 C 0.256032170 0.497360660 0.481729240 C9 C 0.910645770 0.611024290 0.853828890 C10 C 0.283652430 0.540230900 0.653744300 C11 C 1.079430550 0.575992080 1.040580260 C12 C 0.823259360 0.628925170 0.760526750 C13 C 0.510895130 0.733991110 0.763762270 C14 C 0.346181460 0.580726510 0.735789470 C15 C 0.594183690 0.666869810 0.656708320 C16 C 0.700537450 0.646282990 0.751587480 C17 C 0.462543960 0.848793560 0.740943070 C18 C 0.661686820 0.646188930 0.836466890 C19 C 0.467725160 0.790368740 0.795034100 C20 C 0.444791910 0.619982970 0.731539580 C21 C 0.495825170 0.910921700 0.598616120 C22 C 0.422374860 0.580510520 0.566591240 C23 C 0.544545370 0.791204180 0.626143420 C24 C 0.549661110 0.734135310 0.678841630 C25 C 0.500866910 0.849606210 0.656249900 C26 C 0.413461960 0.963752860 0.719476560 C27 C 0.153070840 0.457675520 0.493272480 C28 C 1.123869790 0.574867490 0.962917800 C29 C 0.448860150 0.967884530 0.637455110 N1 N 0.184126930 0.500162770 0.655611550 N2 N 0.956938520 0.593476320 1.029475850 N3 N 0.419590010 0.906340950 0.770388000 H1 H 0.492881930 0.666588560 0.878505310 H2 H 0.157366560 0.500513820 0.716532990 H3 H 0.715192230 0.628823100 0.993980540 H4 H 0.928175810 0.593583160 1.089428590 H5 H 0.856927820 0.628340290 0.697369270 H6 H 0.316408810 0.580657710 0.801061180 H7 H 0.624059110 0.666949640 0.591293280 H8 H 0.437918680 0.790266150 0.860289310 H9 H 0.449038560 0.579089900 0.500045070 H10 H 0.573344430 0.793452750 0.560638050 H11 H 0.392215120 0.905646560 0.831009940 H12 H 0.442889880 1.014030510 0.598786840 H13 H 1.221299890 0.560807010 0.974105670 H14 H 0.101816210 0.425679530 0.432531190 H15 H 1.138112840 0.563154720 1.115754380 H16 H 0.045455090 0.431257930 0.587156920 H17 H 0.378348700 1.005533010 0.749425800 O1 O 0.287444350 0.496319590 0.406920530 O2 O 0.528777020 0.912630240 0.524558320 O3 O 1.079571890 0.591958840 0.790129030 #END data_TH1_01707 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 20.158 _cell_length_b 22.914 _cell_length_c 12.8566 _cell_angle_alpha 90.0 _cell_angle_beta 65.1072 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.125451110 0.376927740 0.290685460 C2 C 0.361490690 0.385232390 0.435842330 C3 C -0.056510380 0.345053470 0.616640840 C4 C 0.238103390 0.430665810 0.292082040 C5 C 0.294776310 0.431121060 0.329045640 C6 C -0.182691340 0.413177610 0.692093930 C7 C 0.064344250 0.323448300 0.471551710 C8 C -0.117111370 0.331580610 0.729932500 C9 C 0.301944040 0.385230260 0.396367560 C10 C -0.062286750 0.391101360 0.548466750 C11 C 0.399815470 0.478490990 0.334183350 C12 C 0.251687000 0.338752730 0.426422890 C13 C 0.137020930 0.317827740 0.230581590 C14 C -0.004482880 0.403481720 0.441165610 C15 C 0.137499060 0.291580210 0.415057940 C16 C 0.196338320 0.338236280 0.390427730 C17 C 0.152009340 0.250398190 0.079302410 C18 C 0.189758130 0.384591770 0.322849950 C19 C 0.141114250 0.307885820 0.122408110 C20 C 0.057838860 0.369813420 0.403931330 C21 C 0.170121930 0.143003580 0.101112420 C22 C 0.007870040 0.311426790 0.576254200 C23 C 0.154207410 0.215354780 0.255893000 C24 C 0.143571770 0.271434090 0.298106710 C25 C 0.158621370 0.203808150 0.145659760 C26 C 0.166896080 0.183634830 -0.073292030 C27 C -0.180651370 0.369565470 0.761798790 C28 C 0.409767840 0.435767730 0.399030200 C29 C 0.173683510 0.136913030 -0.013966120 N1 N -0.125709960 0.424118760 0.588440610 N2 N 0.344305600 0.476807650 0.299625400 N3 N 0.156367950 0.238901670 -0.029143770 H1 H 0.120398790 0.412706480 0.238553500 H2 H -0.129725750 0.457045680 0.539518000 H3 H 0.233049860 0.466296260 0.240156560 H4 H 0.339071110 0.509599330 0.251454520 H5 H 0.258685570 0.304098390 0.478329970 H6 H -0.009490910 0.439115810 0.389209100 H7 H 0.142540490 0.255858040 0.467118840 H8 H 0.136074710 0.343533400 0.070505950 H9 H 0.010612080 0.276289530 0.630765040 H10 H 0.159502260 0.178545430 0.304823240 H11 H 0.151621370 0.272304200 -0.076475100 H12 H 0.181965290 0.093721650 -0.051250310 H13 H 0.454212940 0.438357760 0.425013590 H14 H -0.226628230 0.362009230 0.843323940 H15 H 0.435119340 0.516351780 0.306007300 H16 H -0.229409770 0.441836410 0.714304490 H17 H 0.169397160 0.179965020 -0.158863940 O1 O -0.113117030 0.291629240 0.790646470 O2 O 0.175995210 0.101791290 0.157656630 O3 O 0.368643820 0.345638440 0.494621950 #END data_TH1_01708 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 11.0201 _cell_length_b 15.3931 _cell_length_c 24.5109 _cell_angle_alpha 90.0 _cell_angle_beta 138.3057 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.406790500 0.264305220 0.550957110 C2 C -0.113768820 0.424626540 0.523202740 C3 C 0.112220870 0.287860780 0.300421210 C4 C 0.337944560 0.377055730 0.603521710 C5 C 0.207387090 0.414433980 0.594815700 C6 C 0.274756800 0.358564260 0.262255120 C7 C 0.133948050 0.246446540 0.402541870 C8 C 0.002551480 0.293969960 0.212708920 C9 C 0.025108200 0.385704770 0.532972350 C10 C 0.294159110 0.316972400 0.363166130 C11 C 0.133164800 0.517615160 0.640148600 C12 C -0.025358210 0.319016780 0.479774980 C13 C 0.388855990 0.167858550 0.558610150 C14 C 0.396889260 0.310851700 0.446137000 C15 C 0.070753840 0.210043730 0.436141100 C16 C 0.101879220 0.282462400 0.488178560 C17 C 0.489908360 0.024506890 0.616629300 C18 C 0.284481910 0.311909130 0.550546780 C19 C 0.529882920 0.112146520 0.618344040 C20 C 0.316529440 0.275916680 0.464957280 C21 C 0.264908060 -0.098006950 0.552431730 C22 C 0.033892280 0.252468290 0.321594890 C23 C 0.167552300 0.052772580 0.494672590 C24 C 0.206311810 0.138329810 0.496246680 C25 C 0.308724490 -0.005731570 0.554868580 C26 C 0.594110000 -0.118565710 0.675746520 C27 C 0.099340400 0.331796340 0.199011830 C28 C -0.044177650 0.493011370 0.582037120 C29 C 0.423019610 -0.151797170 0.618113480 N1 N 0.370870800 0.351774960 0.342139890 N2 N 0.256638740 0.480086490 0.647063770 N3 N 0.628555680 -0.033219270 0.675782370 H1 H 0.547653680 0.287054360 0.599085180 H2 H 0.501074680 0.372563590 0.387135210 H3 H 0.478267930 0.399698190 0.651450910 H4 H 0.387136660 0.500545390 0.691267460 H5 H -0.166731030 0.298365790 0.432803380 H6 H 0.537203940 0.333503460 0.494096790 H7 H -0.069899810 0.187334120 0.388081750 H8 H 0.670179460 0.134825970 0.666271500 H9 H -0.106437400 0.230643010 0.271865860 H10 H 0.029548290 0.027471940 0.447960100 H11 H 0.758098410 -0.011442270 0.719916270 H12 H 0.400195920 -0.219618850 0.619742020 H13 H -0.138569310 0.523967060 0.578138090 H14 H 0.026940300 0.338046040 0.136458440 H15 H 0.187354450 0.568273770 0.684382620 H16 H 0.348891340 0.386815950 0.253281730 H17 H 0.713222760 -0.157513040 0.724997070 O1 O -0.156282720 0.268968450 0.157114050 O2 O 0.107831670 -0.125630990 0.499078320 O3 O -0.273375550 0.400494360 0.469654890 #END data_TH1_01709 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,+y,1/2-z 4 1/2-x,1/2-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,-y,1/2+z 8 1/2+x,1/2+y,1/2-z _cell_length_a 19.2891 _cell_length_b 18.8927 _cell_length_c 19.773 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.648580720 0.731849290 0.346290090 C2 C 0.902332900 0.575759440 0.296226900 C3 C 0.507125760 0.557888800 0.376740650 C4 C 0.778228600 0.710547970 0.373607290 C5 C 0.838892120 0.671417820 0.360004670 C6 C 0.420520850 0.551921560 0.489452800 C7 C 0.595633370 0.619058200 0.313092430 C8 C 0.459646450 0.496343810 0.383979730 C9 C 0.838676830 0.617374350 0.311009760 C10 C 0.508628820 0.612161470 0.425481770 C11 C 0.959323710 0.648562940 0.382664970 C12 C 0.776974010 0.602835300 0.275669620 C13 C 0.629262800 0.758900620 0.275963840 C14 C 0.553853260 0.670283580 0.418097930 C15 C 0.646811810 0.632224110 0.255488810 C16 C 0.717716610 0.640969850 0.288880770 C17 C 0.596952800 0.844092180 0.191522680 C18 C 0.718638060 0.695107030 0.338207380 C19 C 0.613862950 0.827860610 0.259142230 C20 C 0.596624950 0.673205750 0.362406810 C21 C 0.578041880 0.807197990 0.070409100 C22 C 0.551457690 0.562371690 0.320381300 C23 C 0.611778590 0.720740310 0.160629010 C24 C 0.628291060 0.704799670 0.226601450 C25 C 0.595798420 0.790716540 0.141876900 C26 C 0.564599170 0.930291560 0.107776980 C27 C 0.416505810 0.498007420 0.444473850 C28 C 0.962628590 0.595959380 0.336237510 C29 C 0.562545750 0.881506950 0.057623730 N1 N 0.464942880 0.607602820 0.480892410 N2 N 0.899686880 0.685594440 0.394713510 N3 N 0.581196790 0.912907130 0.172920660 H1 H 0.649321620 0.773609510 0.384355860 H2 H 0.466103900 0.646496550 0.515705490 H3 H 0.778943460 0.752147210 0.411521020 H4 H 0.899721580 0.724284280 0.429751670 H5 H 0.778509300 0.560904410 0.238278250 H6 H 0.554609220 0.711892170 0.456001610 H7 H 0.646070930 0.590523140 0.217484530 H8 H 0.614601150 0.869443620 0.297071800 H9 H 0.549052010 0.519741370 0.283763570 H10 H 0.610427810 0.680868010 0.121229010 H11 H 0.582053790 0.951014970 0.208526600 H12 H 0.549223170 0.896922100 0.006573870 H13 H 1.010592380 0.567631640 0.327869020 H14 H 0.380826530 0.454687680 0.452672780 H15 H 1.003568760 0.664316530 0.412854480 H16 H 0.388894030 0.554073240 0.534672790 H17 H 0.553250600 0.985727540 0.099247160 O1 O 0.457580190 0.448483400 0.342044660 O2 O 0.576731800 0.761403840 0.026390470 O3 O 0.903190570 0.528419300 0.253716550 #END data_TH1_01710 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 +z,+x,+y 3 +y,+z,+x 4 -x,-y,-z 5 -z,-x,-y 6 -y,-z,-x _cell_length_a 19.4184 _cell_length_b 19.4184 _cell_length_c 19.4184 _cell_angle_alpha 115.0413 _cell_angle_beta 115.0413 _cell_angle_gamma 115.0413 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.855127000 0.104867130 0.732664870 C2 C 1.220338790 0.406482090 1.209229190 C3 C 0.906795310 0.343638140 0.732204170 C4 C 1.027732550 0.173691010 0.896160410 C5 C 1.115482830 0.248444960 1.012570880 C6 C 0.916853850 0.343472380 0.593138180 C7 C 0.884708480 0.263643560 0.798300310 C8 C 0.924791060 0.428371270 0.736416340 C9 C 1.128133050 0.327232340 1.086314450 C10 C 0.895007800 0.264790110 0.659837300 C11 C 1.276602190 0.316859110 1.168618960 C12 C 1.051886540 0.330480830 1.042277830 C13 C 0.752733200 0.050153330 0.709473770 C14 C 0.877957270 0.184806660 0.656523330 C15 C 0.876682440 0.249707550 0.867180030 C16 C 0.966194670 0.257589300 0.928685360 C17 C 0.569515880 -0.099966870 0.617158450 C18 C 0.954428800 0.178870050 0.855547910 C19 C 0.656814090 -0.063014210 0.627528260 C20 C 0.872992940 0.184924450 0.725239380 C21 C 0.488555330 -0.060504280 0.679232030 C22 C 0.901340060 0.341643810 0.801418510 C23 C 0.679097280 0.092580690 0.772288500 C24 C 0.764384640 0.128799580 0.782528970 C25 C 0.580051760 -0.022527770 0.689368480 C26 C 0.385838680 -0.251592190 0.523496040 C27 C 0.928815480 0.421541310 0.660739350 C28 C 1.293455240 0.394570340 1.244039830 C29 C 0.390609750 -0.181588430 0.590162850 N1 N 0.900417510 0.266961230 0.591824490 N2 N 1.190661470 0.245463410 1.056153720 N3 N 0.471942830 -0.213193020 0.535628390 H1 H 0.846094420 0.044154200 0.676277340 H2 H 0.891960030 0.210464260 0.540107230 H3 H 1.018707300 0.113205710 0.839965090 H4 H 1.181455310 0.189025220 1.003234650 H5 H 1.063909570 0.392106610 1.101253370 H6 H 0.868955980 0.124316030 0.600370630 H7 H 0.885707220 0.310334920 0.923483470 H8 H 0.647840740 -0.123466600 0.571370800 H9 H 0.910718580 0.403451880 0.856180120 H10 H 0.684609670 0.150052360 0.826548020 H11 H 0.464583600 -0.268455220 0.484050120 H12 H 0.321079330 -0.214551370 0.578456710 H13 H 1.362229680 0.449868410 1.332498040 H14 H 0.941724630 0.480953310 0.659853880 H15 H 1.330022030 0.306758710 1.192894000 H16 H 0.919603450 0.337108360 0.536372390 H17 H 0.313795850 -0.341759680 0.456909020 O1 O 0.935289630 0.497831670 0.798959510 O2 O 0.496124020 0.005698900 0.741358660 O3 O 1.232797080 0.475805020 1.274897950 #END data_TH1_01711 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 53.7966 _cell_length_b 12.7115 _cell_length_c 13.322 _cell_angle_alpha 90.0 _cell_angle_beta 136.8436 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.134299430 0.882613710 0.419837550 C2 C 0.103830670 0.533941580 0.062229730 C3 C 0.063352150 1.117554730 0.083564760 C4 C 0.116556660 0.687066510 0.343513170 C5 C 0.109336970 0.604249860 0.254716870 C6 C 0.014912320 1.230982020 0.059898310 C7 C 0.110110500 0.984973960 0.207557280 C8 C 0.039707780 1.197371650 -0.035016050 C9 C 0.111382830 0.620677370 0.156413700 C10 C 0.061491610 1.099197350 0.182146710 C11 C 0.092944590 0.423507390 0.178218690 C12 C 0.120748340 0.721091760 0.147824270 C13 C 0.171994320 0.918307640 0.496978900 C14 C 0.084046430 1.023325540 0.294194980 C15 C 0.138262740 0.915031570 0.239017630 C16 C 0.127802350 0.802014530 0.234400090 C17 C 0.234768320 0.966575170 0.699464920 C18 C 0.125654860 0.784460580 0.332671050 C19 C 0.201773330 0.933218550 0.645668290 C20 C 0.107971750 0.967314970 0.305838700 C21 C 0.271947840 1.019595630 0.658336210 C22 C 0.088076740 1.059060660 0.098267940 C23 C 0.206394310 0.968486080 0.451504460 C24 C 0.174168300 0.935937000 0.398801250 C25 C 0.237298970 0.984408980 0.602882320 C26 C 0.297593240 1.014641860 0.903849020 C27 C 0.015343210 1.252469230 -0.038405510 C28 C 0.094433900 0.434024660 0.081516960 C29 C 0.301856430 1.033183600 0.816984930 N1 N 0.037132440 1.156881040 0.167400910 N2 N 0.100105360 0.505353830 0.262903790 N3 N 0.265225860 0.982320510 0.848379670 H1 H 0.132636340 0.869025220 0.495631480 H2 H 0.035847130 1.143617700 0.238061210 H3 H 0.114902070 0.673566000 0.419020860 H4 H 0.098655530 0.493778450 0.333312440 H5 H 0.122087930 0.731184870 0.071057670 H6 H 0.082399230 1.009763450 0.369716240 H7 H 0.139920390 0.928601170 0.163329520 H8 H 0.200106940 0.919683120 0.721134020 H9 H 0.088851090 1.075059880 0.020653010 H10 H 0.209229260 0.982901350 0.380040360 H11 H 0.263353330 0.969513650 0.917288000 H12 H 0.327816470 1.058705150 0.864189290 H13 H 0.088618700 0.367764420 0.016055610 H14 H -0.002577960 1.311560260 -0.122210690 H15 H 0.086019800 0.349913070 0.194069220 H16 H -0.002995590 1.271092750 0.059102950 H17 H 0.319494070 1.024303880 1.021906140 O1 O 0.040917110 1.214509360 -0.122069600 O2 O 0.274700440 1.035597760 0.575897310 O3 O 0.105460340 0.546697360 -0.024191330 #END data_TH1_01712 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 3/4-y,1/4+x,1/4+z 3 -x,1/2-y,+z 4 1/4+y,1/4-x,1/4+z 5 1/2+x,1/2+y,1/2+z 6 1/4-y,3/4+x,3/4+z 7 1/2-x,-y,1/2+z 8 3/4+y,3/4-x,3/4+z 9 -x,-y,-z 10 1/4+y,3/4-x,3/4-z 11 +x,1/2+y,-z 12 3/4-y,3/4+x,3/4-z 13 1/2-x,1/2-y,1/2-z 14 3/4+y,1/4-x,1/4-z 15 1/2+x,+y,1/2-z 16 1/4-y,1/4+x,1/4-z _cell_length_a 21.7701 _cell_length_b 21.7701 _cell_length_c 21.331 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.376895720 0.528734590 -0.199857200 C2 C 0.600656650 0.437633870 -0.314411950 C3 C 0.376571590 0.713810770 -0.272108190 C4 C 0.432297200 0.445277580 -0.265355030 C5 C 0.487615430 0.424643310 -0.292530300 C6 C 0.273227560 0.763236020 -0.330490080 C7 C 0.425679600 0.628303630 -0.220201820 C8 C 0.379716930 0.777940250 -0.295894610 C9 C 0.542046290 0.458934920 -0.285967440 C10 C 0.322783460 0.678529960 -0.278726890 C11 C 0.542135670 0.349048550 -0.353049270 C12 C 0.540560430 0.514239150 -0.251848230 C13 C 0.395612550 0.537323550 -0.131394660 C14 C 0.320312490 0.617766470 -0.255985270 C15 C 0.476869980 0.592972920 -0.187046280 C16 C 0.486611430 0.534450560 -0.225295120 C17 C 0.388370830 0.526841130 -0.019571190 C18 C 0.432274900 0.499572820 -0.232234880 C19 C 0.364874340 0.514706190 -0.079911100 C20 C 0.371378150 0.593372890 -0.227146850 C21 C 0.467629120 0.574622060 0.051443110 C22 C 0.428006610 0.687602990 -0.242424320 C23 C 0.472795800 0.584017910 -0.065469670 C24 C 0.449928730 0.572222480 -0.124397440 C25 C 0.442415830 0.561530280 -0.011952260 C26 C 0.380218420 0.515780550 0.092295740 C27 C 0.323475410 0.799613180 -0.325636450 C28 C 0.596036560 0.379799680 -0.348504890 C29 C 0.431920630 0.548797110 0.102878740 N1 N 0.272240020 0.704444920 -0.307961550 N2 N 0.489215640 0.370243770 -0.326145890 N3 N 0.358569320 0.504776080 0.033182140 H1 H 0.334986400 0.501807450 -0.205230030 H2 H 0.233800690 0.679117490 -0.312645990 H3 H 0.390541620 0.418471170 -0.270697120 H4 H 0.450214010 0.345782890 -0.330785440 H5 H 0.583231180 0.539571280 -0.247657140 H6 H 0.278577570 0.590927700 -0.261326720 H7 H 0.518715000 0.619861620 -0.181686020 H8 H 0.323128380 0.487889790 -0.085279010 H9 H 0.468711220 0.715961730 -0.238059190 H10 H 0.514282570 0.610569650 -0.058023920 H11 H 0.319905460 0.479965940 0.027620780 H12 H 0.447872990 0.556718090 0.150211670 H13 H 0.637128390 0.361833420 -0.370319090 H14 H 0.322823150 0.845940740 -0.343936050 H15 H 0.537814440 0.306023540 -0.378168780 H16 H 0.231040660 0.778532490 -0.352424610 H17 H 0.353093050 0.496237100 0.129903590 O1 O 0.426193110 0.809438450 -0.290589330 O2 O 0.514674740 0.604790310 0.059065020 O3 O 0.648591680 0.466886010 -0.309234190 #END data_TH1_01713 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,-z _cell_length_a 32.7211 _cell_length_b 20.8037 _cell_length_c 6.9245 _cell_angle_alpha 90.0 _cell_angle_beta 64.9578 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.249982120 0.849718150 0.424962160 C2 C 0.100862110 0.972585000 1.120252240 C3 C 0.249987250 0.666072390 0.714243200 C4 C 0.174399450 0.911903110 0.559363100 C5 C 0.138728490 0.941290900 0.732428600 C6 C 0.249995000 0.551099980 0.507491680 C7 C 0.249977420 0.782174890 0.715256400 C8 C 0.249998740 0.604525900 0.823425180 C9 C 0.138295970 0.941738220 0.936544820 C10 C 0.249984840 0.666694210 0.510993270 C11 C 0.068466280 0.999056050 0.868787180 C12 C 0.174014070 0.912395430 0.965826400 C13 C 0.291089830 0.883565350 0.428514620 C14 C 0.249980840 0.725340590 0.408932360 C15 C 0.249978870 0.849881860 0.800651470 C16 C 0.208855940 0.883687750 0.797101970 C17 C 0.361258780 0.941237790 0.287368340 C18 C 0.208881280 0.883580390 0.592934280 C19 C 0.325581610 0.911870420 0.257000120 C20 C 0.249977860 0.782124060 0.511139300 C21 C 0.399130010 0.972502900 0.523714220 C22 C 0.249983300 0.724889180 0.814623000 C23 C 0.325958710 0.912361490 0.661933630 C24 C 0.291111120 0.883673200 0.632589920 C25 C 0.361688230 0.941682330 0.489759310 C26 C 0.431531230 0.998978320 0.142656240 C27 C 0.249999150 0.547132170 0.702720870 C28 C 0.066002770 1.001171820 1.068927900 C29 C 0.433992590 1.001087810 0.332946660 N1 N 0.249987190 0.608735790 0.412608920 N2 N 0.103526710 0.970191970 0.704108920 N3 N 0.396468500 0.970124640 0.118223810 H1 H 0.249982310 0.849647030 0.267477110 H2 H 0.249986140 0.609293880 0.267177620 H3 H 0.174412090 0.911819690 0.402471600 H4 H 0.103903910 0.969811910 0.557924860 H5 H 0.172685370 0.913550920 1.124888870 H6 H 0.249980890 0.725293140 0.252065720 H7 H 0.249976650 0.849948520 0.957902480 H8 H 0.325573050 0.911787390 0.100150980 H9 H 0.249987200 0.722775110 0.971033160 H10 H 0.327283770 0.913515230 0.815688750 H11 H 0.396092550 0.969749300 -0.026454070 H12 H 0.462179710 1.024274040 0.347144770 H13 H 0.037818460 1.024369200 1.195867880 H14 H 0.250001860 0.500799030 0.773559670 H15 H 0.042900410 1.020029980 0.827624750 H16 H 0.249995650 0.509001030 0.415444700 H17 H 0.457102260 1.019944550 -0.000779430 O1 O 0.249988980 0.602975320 1.000652070 O2 O 0.400125430 0.973377720 0.698920810 O3 O 0.099864490 0.973461450 1.299445150 #END data_TH1_01714 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,-z _cell_length_a 25.9762 _cell_length_b 11.6963 _cell_length_c 23.3638 _cell_angle_alpha 90.0 _cell_angle_beta 23.1993 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.416721820 0.878750800 0.714647090 C2 C 0.016929040 1.091843400 1.263110540 C3 C 0.631946960 1.178294900 0.442571720 C4 C 0.290636540 0.888456830 0.939489160 C5 C 0.192643970 0.942477630 1.072320320 C6 C 0.902601060 1.190791880 0.177976060 C7 C 0.431440200 1.071911770 0.659277910 C8 C 0.699786470 1.284203040 0.354352220 C9 C 0.120507860 1.034216260 1.123194770 C10 C 0.702098670 1.085999460 0.394339770 C11 C 0.071506080 0.956692440 1.284030950 C12 C 0.147498880 1.071466120 1.039574160 C13 C 0.341780160 0.845792460 0.737141940 C14 C 0.636760680 0.985973090 0.478875560 C15 C 0.284791820 1.048142960 0.806255290 C16 C 0.243107280 1.018847390 0.909902290 C17 C 0.265621460 0.723195440 0.739572360 C18 C 0.314827310 0.926806480 0.860059920 C19 C 0.340209600 0.739478730 0.713434160 C20 C 0.503054360 0.979843750 0.609578320 C21 C 0.114763990 0.797937930 0.817091680 C22 C 0.495375920 1.169469950 0.576622140 C23 C 0.197325510 0.921735490 0.812375850 C24 C 0.270074250 0.937787330 0.786915750 C25 C 0.193772970 0.814086470 0.789152780 C26 C 0.190556270 0.598917950 0.741158760 C27 C 0.841027670 1.282546650 0.218019120 C28 C -0.001355040 1.045270350 1.339098620 C29 C 0.119319200 0.682647300 0.788852680 N1 N 0.836491290 1.094935170 0.262376130 N2 N 0.165884680 0.906025450 1.154830290 N3 N 0.261949420 0.617356240 0.716800890 H1 H 0.472030260 0.807745780 0.676242400 H2 H 0.886491570 1.028790890 0.228075050 H3 H 0.345753530 0.817729940 0.901193260 H4 H 0.217624860 0.840373350 1.118215700 H5 H 0.090264200 1.142295500 1.081724000 H6 H 0.691811620 0.915225370 0.440665450 H7 H 0.229573860 1.119046660 0.844596820 H8 H 0.395318980 0.668772380 0.675170630 H9 H 0.444209810 1.242000440 0.610687610 H10 H 0.140963020 0.989950930 0.850555490 H11 H 0.313434850 0.552442080 0.681320880 H12 H 0.063849480 0.665376860 0.807093780 H13 H -0.075307170 1.083550220 1.441627000 H14 H 0.896079530 1.357152050 0.148852650 H15 H 0.059316040 0.920939040 1.338920490 H16 H 1.007432580 1.187993310 0.077121090 H17 H 0.195128320 0.512770130 0.719592180 O1 O 0.640359420 1.365610390 0.394540880 O2 O 0.051488350 0.876118120 0.860297000 O3 O -0.047002260 1.171986590 1.309298230 #END data_TH1_01715 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,+z 3 1/4-x,1/4+y,1/4+z 4 1/4+x,1/4-y,1/4+z 5 +x,1/2+y,1/2+z 6 -x,1/2-y,1/2+z 7 1/4-x,3/4+y,3/4+z 8 1/4+x,3/4-y,3/4+z 9 1/2+x,+y,1/2+z 10 1/2-x,-y,1/2+z 11 3/4-x,1/4+y,3/4+z 12 3/4+x,1/4-y,3/4+z 13 1/2+x,1/2+y,+z 14 1/2-x,1/2-y,+z 15 3/4-x,3/4+y,1/4+z 16 3/4+x,3/4-y,1/4+z _cell_length_a 11.4805 _cell_length_b 28.9205 _cell_length_c 35.4008 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.631515490 0.594566610 0.501397420 C2 C 1.021184660 0.698835280 0.441291840 C3 C 0.794340300 0.461085480 0.514418180 C4 C 0.764235190 0.666884500 0.504459800 C5 C 0.859454880 0.691220720 0.489046500 C6 C 0.780942200 0.412246550 0.582163840 C7 C 0.746093260 0.529010450 0.477932910 C8 C 0.852531050 0.415249400 0.516896630 C9 C 0.920640740 0.673479510 0.457789930 C10 C 0.733648210 0.479651190 0.545455470 C11 C 0.986245080 0.757400620 0.490152070 C12 C 0.885495490 0.631020670 0.442070440 C13 C 0.553819440 0.588009010 0.466776830 C14 C 0.678776180 0.523146050 0.542786160 C15 C 0.743162230 0.561023640 0.443621200 C16 C 0.792584910 0.607219840 0.457077470 C17 C 0.377466530 0.589936930 0.430333070 C18 C 0.731881340 0.625423000 0.488468130 C19 C 0.436781860 0.598076420 0.464569960 C20 C 0.685420210 0.547257970 0.509312350 C21 C 0.375156610 0.563073670 0.362599290 C22 C 0.799592050 0.486552680 0.480589320 C23 C 0.556389680 0.561865360 0.401980500 C24 C 0.614422060 0.569784860 0.435373570 C25 C 0.436786130 0.571802010 0.398850090 C26 C 0.199862210 0.592158410 0.394356790 C27 C 0.840646200 0.392437990 0.553405130 C28 C 1.048742390 0.742280560 0.460144390 C29 C 0.251694470 0.574793870 0.363051380 N1 N 0.728633260 0.454509120 0.578710000 N2 N 0.894259610 0.733007280 0.504461490 N3 N 0.259762170 0.599677660 0.427169870 H1 H 0.584717250 0.608626770 0.525618070 H2 H 0.685157920 0.467859290 0.600882310 H3 H 0.717598990 0.680876400 0.528585980 H4 H 0.850358490 0.745635460 0.526827000 H5 H 0.934396770 0.618296860 0.418026930 H6 H 0.632152090 0.537164790 0.566904450 H7 H 0.789895980 0.546983120 0.419439100 H8 H 0.390191420 0.612078190 0.488701620 H9 H 0.846978290 0.471306180 0.457215380 H10 H 0.599543590 0.547933030 0.377237140 H11 H 0.217490390 0.612651300 0.449732680 H12 H 0.201925980 0.569231010 0.337512110 H13 H 1.121071980 0.762373680 0.449479260 H14 H 0.881086010 0.358952430 0.557019110 H15 H 1.005405450 0.789583610 0.504516970 H16 H 0.771180600 0.395828110 0.609482210 H17 H 0.108261130 0.601069230 0.395228010 O1 O 0.905892870 0.398477600 0.490155540 O2 O 0.425323680 0.547266130 0.334835390 O3 O 1.075668140 0.683935510 0.414053390 #END data_TH1_01716 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,-z _cell_length_a 11.5008 _cell_length_b 13.0491 _cell_length_c 16.0079 _cell_angle_alpha 132.659 _cell_angle_beta 76.7431 _cell_angle_gamma 86.6891 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.912081590 0.512252720 0.249457820 C2 C 0.692187700 1.006670920 0.342228720 C3 C 0.588331910 0.366494880 0.266407570 C4 C 0.919343390 0.650492600 0.186667790 C5 C 0.863064100 0.772229080 0.212252880 C6 C 0.596996240 0.075608990 0.081781290 C7 C 0.692801210 0.553296950 0.348251890 C8 C 0.473162160 0.323946590 0.278268790 C9 C 0.752380640 0.877832330 0.314323060 C10 C 0.699649950 0.262876230 0.164521330 C11 C 0.863554190 0.906547020 0.159601170 C12 C 0.698422660 0.860337820 0.390739910 C13 C 0.927571880 0.585092490 0.369611090 C14 C 0.808313630 0.304439680 0.154229920 C15 C 0.707510350 0.705886220 0.438687830 C16 C 0.753217610 0.741590070 0.365907790 C17 C 1.034137470 0.633490090 0.500528940 C18 C 0.864367280 0.636340360 0.263112460 C19 C 1.035569310 0.556242420 0.382519130 C20 C 0.803982440 0.448153840 0.245464310 C21 C 0.921477010 0.820693590 0.728609810 C22 C 0.586835860 0.512530630 0.358144760 C23 C 0.815236410 0.765608080 0.587575820 C24 C 0.816458040 0.690314390 0.472467610 C25 C 0.924115030 0.738551100 0.603713250 C26 C 1.142674520 0.680203630 0.629937780 C27 C 0.487021750 0.169731370 0.177289220 C28 C 0.757197860 1.011955720 0.256162970 C29 C 1.040099950 0.782533400 0.732875640 N1 N 0.700835570 0.119244140 0.074386450 N2 N 0.915932710 0.789719720 0.137199480 N3 N 1.141139330 0.607085060 0.516690690 H1 H 0.997833830 0.431079060 0.170130100 H2 H 0.780589030 0.045283780 0.001564680 H3 H 1.004757090 0.569609800 0.107658930 H4 H 0.995126430 0.714020360 0.064212260 H5 H 0.613217950 0.943523410 0.468562770 H6 H 0.893750350 0.223622300 0.075229830 H7 H 0.621882240 0.786931390 0.517889880 H8 H 1.120967060 0.475373420 0.303483060 H9 H 0.499691450 0.589646550 0.435409530 H10 H 0.732070730 0.847137420 0.668835780 H11 H 1.219758220 0.531862470 0.442730930 H12 H 1.044291740 0.838497020 0.821168850 H13 H 0.718051700 1.103060580 0.271427940 H14 H 0.406509710 0.131853360 0.180488680 H15 H 0.913158950 0.908623880 0.094713740 H16 H 0.609074420 -0.039315600 0.005945990 H17 H 1.231595320 0.650406110 0.631298890 O1 O 0.375188400 0.412675720 0.366376130 O2 O 0.826475490 0.912682840 0.819714070 O3 O 0.595654890 1.099904710 0.430752040 #END data_TH1_01717 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,+z 3 1/4-x,1/4+y,1/4+z 4 1/4+x,1/4-y,1/4+z 5 +x,1/2+y,1/2+z 6 -x,1/2-y,1/2+z 7 1/4-x,3/4+y,3/4+z 8 1/4+x,3/4-y,3/4+z 9 1/2+x,+y,1/2+z 10 1/2-x,-y,1/2+z 11 3/4-x,1/4+y,3/4+z 12 3/4+x,1/4-y,3/4+z 13 1/2+x,1/2+y,+z 14 1/2-x,1/2-y,+z 15 3/4-x,3/4+y,1/4+z 16 3/4+x,3/4-y,1/4+z _cell_length_a 53.4544 _cell_length_b 23.0888 _cell_length_c 10.9793 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.441554560 0.322779330 0.659687080 C2 C 0.397860560 0.537452240 0.486603620 C3 C 0.403824660 0.307449100 1.005506490 C4 C 0.419037580 0.379652020 0.488451020 C5 C 0.408595760 0.432608040 0.449639140 C6 C 0.379580660 0.205528710 1.073245320 C7 C 0.427971140 0.360914860 0.857402790 C8 C 0.391204310 0.305223750 1.126114250 C9 C 0.408813690 0.481378840 0.526540860 C10 C 0.403625270 0.259353780 0.926745420 C11 C 0.387673370 0.488175840 0.294890940 C12 C 0.419613250 0.476611070 0.642999550 C13 C 0.467999670 0.341114080 0.695684310 C14 C 0.415657410 0.261945030 0.812592050 C15 C 0.442192610 0.412280830 0.803576090 C16 C 0.429812270 0.424960370 0.681035300 C17 C 0.512881510 0.337322410 0.700795880 C18 C 0.429472810 0.376313650 0.602907270 C19 C 0.489887710 0.314918900 0.659077440 C20 C 0.427631780 0.312304900 0.779174690 C21 C 0.537637410 0.409730770 0.823253840 C22 C 0.416218570 0.358306140 0.968786210 C23 C 0.490820470 0.411549820 0.814486070 C24 C 0.468361070 0.389741290 0.773864630 C25 C 0.513502840 0.385722630 0.778673240 C26 C 0.557820600 0.332718160 0.704648800 C27 C 0.379071980 0.250181000 1.153212040 C28 C 0.387273490 0.536667740 0.364284430 C29 C 0.559727620 0.379098810 0.779606990 N1 N 0.391412370 0.209365150 0.963130400 N2 N 0.397949530 0.437427050 0.335092970 N3 N 0.535233180 0.311992530 0.665714930 H1 H 0.441286010 0.285260020 0.599371280 H2 H 0.391293550 0.175003430 0.906631090 H3 H 0.418773300 0.342268980 0.428402220 H4 H 0.397812860 0.402474220 0.280221620 H5 H 0.419482940 0.514939220 0.700015540 H6 H 0.415394730 0.224583780 0.752482940 H7 H 0.442458870 0.449742270 0.863803960 H8 H 0.489613600 0.277545100 0.599004230 H9 H 0.416032780 0.394568010 1.031491920 H10 H 0.491933590 0.448741180 0.874498670 H11 H 0.534744500 0.277364250 0.609987690 H12 H 0.577875040 0.394460270 0.808830250 H13 H 0.379002730 0.576165710 0.329887210 H14 H 0.369550080 0.245802570 1.239640630 H15 H 0.379904860 0.486766160 0.203820690 H16 H 0.370675970 0.164319000 1.091776560 H17 H 0.574017630 0.309414270 0.671288160 O1 O 0.391162830 0.346698370 1.196058190 O2 O 0.538571530 0.451884620 0.891226520 O3 O 0.397860900 0.580460060 0.552325510 #END data_TH1_01718 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,+z 3 1/4-x,1/4+y,1/4+z 4 1/4+x,1/4-y,1/4+z 5 +x,1/2+y,1/2+z 6 -x,1/2-y,1/2+z 7 1/4-x,3/4+y,3/4+z 8 1/4+x,3/4-y,3/4+z 9 1/2+x,+y,1/2+z 10 1/2-x,-y,1/2+z 11 3/4-x,1/4+y,3/4+z 12 3/4+x,1/4-y,3/4+z 13 1/2+x,1/2+y,+z 14 1/2-x,1/2-y,+z 15 3/4-x,3/4+y,1/4+z 16 3/4+x,3/4-y,1/4+z _cell_length_a 51.2124 _cell_length_b 11.2861 _cell_length_c 21.9878 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.536624310 0.780566190 0.625200770 C2 C 0.553708740 0.273321080 0.639198550 C3 C 0.495315850 0.799961080 0.454510320 C4 C 0.533291770 0.585128250 0.686442580 C5 C 0.537747710 0.461885700 0.688112450 C6 C 0.448172410 0.921724340 0.444062810 C7 C 0.531520380 0.735716390 0.516712000 C8 C 0.482147060 0.803019720 0.394256640 C9 C 0.548915910 0.403248400 0.637961850 C10 C 0.484355070 0.857055770 0.505372800 C11 C 0.535263150 0.277001520 0.742181920 C12 C 0.555596650 0.469357090 0.585976350 C13 C 0.563714020 0.827930550 0.609233480 C14 C 0.497014570 0.853594060 0.562290340 C15 C 0.557290160 0.674296050 0.531898500 C16 C 0.551260840 0.589646760 0.584264520 C17 C 0.601844540 0.950439660 0.618517690 C18 C 0.540033680 0.647447610 0.634940490 C19 C 0.576838880 0.917038820 0.639162970 C20 C 0.520303690 0.793431260 0.567425960 C21 C 0.639617230 0.928159880 0.545912170 C22 C 0.519137480 0.739193240 0.461194550 C23 C 0.599362770 0.802943620 0.538458910 C24 C 0.574954820 0.770231530 0.558542980 C25 C 0.613260140 0.893696550 0.568096450 C26 C 0.639841780 1.074087710 0.628641130 C27 C 0.457651830 0.868742020 0.393393160 C28 C 0.545924670 0.215258170 0.695561650 C29 C 0.651920220 1.023159630 0.580478040 N1 N 0.460909600 0.916784330 0.498655480 N2 N 0.531187640 0.396590080 0.739203130 N3 N 0.615566250 1.039728040 0.647589540 H1 H 0.527960150 0.825112980 0.664311720 H2 H 0.453102350 0.957576030 0.535109410 H3 H 0.524661330 0.629534360 0.725389270 H4 H 0.523197430 0.438727770 0.775033300 H5 H 0.564156460 0.421601690 0.548132330 H6 H 0.488391670 0.897952830 0.601260410 H7 H 0.565939250 0.629814530 0.492844980 H8 H 0.568202430 0.961398200 0.678116510 H9 H 0.527063830 0.696160350 0.421172190 H10 H 0.608686610 0.761014990 0.499784290 H11 H 0.607360510 1.080209750 0.683657720 H12 H 0.671133820 1.052325050 0.566593390 H13 H 0.548900470 0.120664510 0.699305760 H14 H 0.447112680 0.874244000 0.350860860 H15 H 0.529363660 0.235408650 0.784398470 H16 H 0.430012460 0.970924640 0.444301460 H17 H 0.648673020 1.144760700 0.654867270 O1 O 0.491385780 0.753771130 0.349373590 O2 O 0.649900230 0.879785040 0.502021830 O3 O 0.563418060 0.220569940 0.595932080 #END data_TH1_01719 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,+y,1/2-z 4 1/2-x,1/2-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,-y,1/2+z 8 1/2+x,1/2+y,1/2-z _cell_length_a 19.8759 _cell_length_b 14.2171 _cell_length_c 21.5597 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.388513790 0.658735290 0.149354570 C2 C 0.378503090 0.390947550 -0.053353540 C3 C 0.184019280 0.638102730 0.214992940 C4 C 0.439107150 0.513500060 0.093831390 C5 C 0.434985890 0.449735610 0.043884780 C6 C 0.155142770 0.608314940 0.339981160 C7 C 0.266294570 0.659136390 0.133718680 C8 C 0.112353060 0.631741410 0.234342470 C9 C 0.383357320 0.457771220 -0.000482080 C10 C 0.236420850 0.629364190 0.258523580 C11 C 0.479068690 0.315213150 -0.010170220 C12 C 0.335757680 0.530451630 0.005653600 C13 C 0.389503110 0.753307150 0.115729720 C14 C 0.304201120 0.635526710 0.239656760 C15 C 0.292591710 0.675108820 0.067977040 C16 C 0.339699640 0.592747360 0.054372460 C17 C 0.428750880 0.908311280 0.090248190 C18 C 0.391802550 0.583896500 0.098604480 C19 C 0.434873360 0.825046920 0.125327030 C20 C 0.318438150 0.650244500 0.177905890 C21 C 0.370138930 1.005596170 0.008797720 C22 C 0.200169260 0.653106880 0.152217920 C23 C 0.331503000 0.843569350 0.037309910 C24 C 0.337399030 0.762254190 0.071506880 C25 C 0.377096660 0.918122640 0.046063010 C26 C 0.468902820 1.063394880 0.065467180 C27 C 0.102412240 0.616102600 0.300521080 C28 C 0.430737330 0.319015440 -0.054386160 C29 C 0.420430000 1.077345060 0.022281010 N1 N 0.220371770 0.614598800 0.320268050 N2 N 0.481747270 0.378126080 0.037733560 N3 N 0.473541760 0.981801490 0.098765560 H1 H 0.428722190 0.651868710 0.183469190 H2 H 0.257946710 0.608368020 0.351336360 H3 H 0.479148370 0.506683830 0.127823410 H4 H 0.518643860 0.372505180 0.069534780 H5 H 0.296633070 0.534729700 -0.029261120 H6 H 0.344268330 0.628691050 0.273621110 H7 H 0.252441070 0.681960000 0.033916620 H8 H 0.474915420 0.818187080 0.159314390 H9 H 0.158680140 0.659540000 0.119860500 H10 H 0.292303190 0.853315910 0.002948840 H11 H 0.510462700 0.974629370 0.130406730 H12 H 0.418085550 1.142699810 -0.003303770 H13 H 0.429970940 0.268203220 -0.091713930 H14 H 0.051366810 0.610806750 0.317545200 H15 H 0.518283370 0.262306330 -0.010171730 H16 H 0.148747910 0.596691720 0.389282860 H17 H 0.506687800 1.115868440 0.076116620 O1 O 0.065950330 0.639153140 0.197091900 O2 O 0.325434810 1.015517870 -0.029934740 O3 O 0.333855540 0.396762350 -0.092502100 #END data_TH1_01720 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,-y,1/2-z 3 -x,1/2+y,1/2-z 4 1/2-x,1/2-y,+z 5 -x,-y,-z 6 1/2-x,+y,1/2+z 7 +x,1/2-y,1/2+z 8 1/2+x,1/2+y,-z _cell_length_a 13.9125 _cell_length_b 20.6269 _cell_length_c 21.615 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.922319950 0.648482750 0.877177910 C2 C 0.690976190 0.638563900 0.654181440 C3 C 0.913380960 0.854022910 0.913575090 C4 C 0.779963420 0.598253100 0.816649610 C5 C 0.725398890 0.597283710 0.761685800 C6 C 0.863181210 0.902158310 1.029667170 C7 C 0.940170530 0.762266200 0.846324960 C8 C 0.911814590 0.925451220 0.922829250 C9 C 0.747995590 0.639152650 0.712367940 C10 C 0.890139360 0.811320800 0.962111780 C11 C 0.594366870 0.552994730 0.702695840 C12 C 0.825953010 0.682125580 0.718622880 C13 C 1.024120170 0.638120200 0.852604320 C14 C 0.891875110 0.743671330 0.952817550 C15 C 0.965564360 0.726370760 0.786705140 C16 C 0.879285270 0.683140910 0.772234240 C17 C 1.180931630 0.589942570 0.846131890 C18 C 0.855833620 0.640836390 0.821409710 C19 C 1.089443210 0.593263220 0.874018190 C20 C 0.916681010 0.719917880 0.895458180 C21 C 1.301545510 0.628732330 0.767375490 C22 C 0.938442010 0.828279090 0.855481860 C23 C 1.136992850 0.677110400 0.776282590 C24 C 1.047667460 0.680422970 0.803446050 C25 C 1.205292060 0.631784850 0.797142950 C26 C 1.337584290 0.541010050 0.840467440 C27 C 0.884734810 0.945845740 0.984990940 C28 C 0.612264980 0.591940380 0.653578170 C29 C 1.365562660 0.579797150 0.793221760 N1 N 0.865501570 0.836798510 1.019229740 N2 N 0.648626270 0.555057740 0.755401850 N3 N 1.248295920 0.545391320 0.866566770 H1 H 0.904189090 0.615834440 0.915104710 H2 H 0.848899050 0.806154520 1.053893780 H3 H 0.761926350 0.565742540 0.854439450 H4 H 0.632582810 0.525145070 0.790749920 H5 H 0.841489400 0.713734860 0.679826000 H6 H 0.873820530 0.711132640 0.990581920 H7 H 0.983662600 0.758973240 0.748837420 H8 H 1.071362850 0.560753070 0.911799780 H9 H 0.955956080 0.862436610 0.819074410 H10 H 1.157961400 0.708633050 0.738493360 H11 H 1.230711740 0.515499870 0.901626460 H12 H 1.436713770 0.575152070 0.773555260 H13 H 0.568019790 0.589156600 0.612521310 H14 H 0.882235950 0.997257700 0.994689870 H15 H 0.536236880 0.518063160 0.703095660 H16 H 0.842915050 0.916389330 1.076107590 H17 H 1.384135680 0.504388040 0.860270050 O1 O 0.931821580 0.963480160 0.881090120 O2 O 1.324166770 0.664804720 0.724620270 O3 O 0.709517890 0.674701200 0.610669180 #END data_TH1_01721 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,1/2+z 3 1/2-x,+y,1/2+z 4 1/2+x,-y,+z _cell_length_a 23.2659 _cell_length_b 10.7924 _cell_length_c 10.4558 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.060833570 0.428955640 0.156915740 C2 C 0.254991870 0.617626450 0.445142800 C3 C 0.029051520 0.090135140 0.364054320 C4 C 0.108828690 0.609747010 0.279902040 C5 C 0.156829900 0.652236650 0.349569360 C6 C -0.080450200 0.029712970 0.452465550 C7 C 0.091628600 0.232423280 0.252676660 C8 C 0.021228500 -0.028221390 0.434753660 C9 C 0.204132270 0.573845830 0.371816570 C10 C -0.017571230 0.170403970 0.341841490 C11 C 0.204061700 0.815783220 0.465153740 C12 C 0.202913010 0.452167010 0.323525990 C13 C 0.088775030 0.383795260 0.033190020 C14 C -0.009658750 0.282395980 0.274668290 C15 C 0.147714980 0.282215360 0.196730190 C16 C 0.156099500 0.410536740 0.255514650 C17 C 0.102404940 0.364162040 -0.193564630 C18 C 0.108879200 0.490210940 0.233842690 C19 C 0.071855660 0.414039230 -0.089094330 C20 C 0.044444920 0.312198850 0.231011270 C21 C 0.182037050 0.231494040 -0.282835230 C22 C 0.083824710 0.123153200 0.318252240 C23 C 0.165751820 0.255472730 -0.047330880 C24 C 0.135984400 0.304061000 0.054747790 C25 C 0.149494810 0.284652750 -0.173418870 C26 C 0.115270160 0.345792320 -0.420994630 C27 C -0.037476820 -0.051533680 0.477034860 C28 C 0.250899580 0.745214960 0.489901140 C29 C 0.160900670 0.268842580 -0.408262630 N1 N -0.071422860 0.137663450 0.387035000 N2 N 0.158146520 0.771924280 0.397236060 N3 N 0.086501740 0.392703060 -0.317755340 H1 H 0.024412180 0.490467010 0.140230960 H2 H -0.104721890 0.195235830 0.371030910 H3 H 0.072540540 0.670985270 0.263264470 H4 H 0.124252110 0.827852870 0.381210080 H5 H 0.239992020 0.394129790 0.342297310 H6 H -0.045924570 0.343694820 0.258026830 H7 H 0.184079450 0.220794290 0.213398940 H8 H 0.035572890 0.475305370 -0.105680550 H9 H 0.118825240 0.059368650 0.336912290 H10 H 0.202181220 0.193998670 -0.035035540 H11 H 0.052793940 0.449612250 -0.331947440 H12 H 0.182765180 0.233248330 -0.491827240 H13 H 0.286549570 0.782593370 0.543925460 H14 H -0.045990720 -0.136180490 0.529063730 H15 H 0.200251400 0.910744240 0.497597000 H16 H -0.124321800 0.013984940 0.483105230 H17 H 0.098955680 0.374559880 -0.513366480 O1 O 0.061337860 -0.099427450 0.455117370 O2 O 0.223200820 0.161971180 -0.267255600 O3 O 0.296643750 0.550684950 0.465585790 #END data_TH1_01722 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,1/2+y,1/2-z 4 1/2-x,-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,1/2-y,1/2+z 8 1/2+x,+y,1/2-z _cell_length_a 23.9021 _cell_length_b 12.748 _cell_length_c 20.6595 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.409287480 0.246971750 0.801079960 C2 C 0.607457260 0.407390130 0.929289810 C3 C 0.307540490 0.526462530 0.800603500 C4 C 0.516889260 0.270738380 0.802738200 C5 C 0.564068950 0.310899010 0.835363810 C6 C 0.256651950 0.598884650 0.687722960 C7 C 0.365796490 0.398394660 0.854280780 C8 C 0.273026630 0.623357370 0.804003380 C9 C 0.558011600 0.364699700 0.894442440 C10 C 0.314570980 0.472036830 0.741888510 C11 C 0.663697760 0.336058650 0.840200340 C12 C 0.504118150 0.377955250 0.920615420 C13 C 0.382199430 0.179509780 0.853546260 C14 C 0.347385770 0.380225060 0.739228590 C15 C 0.396959600 0.346127070 0.910206510 C16 C 0.458023050 0.338815550 0.888839230 C17 C 0.340773760 0.025546370 0.900324560 C18 C 0.464688180 0.284932330 0.829546720 C19 C 0.365189110 0.076872640 0.846873000 C20 C 0.372514940 0.344481100 0.795007220 C21 C 0.308158750 0.024929840 1.016353990 C22 C 0.333751720 0.487988520 0.856785950 C23 C 0.351652520 0.183111700 0.964970890 C24 C 0.375487750 0.233332880 0.912852870 C25 C 0.333850250 0.078244300 0.959653250 C26 C 0.299389380 -0.129513130 0.946189440 C27 C 0.248205080 0.654887090 0.742572510 C28 C 0.660781220 0.388494780 0.897120010 C29 C 0.291528510 -0.083386730 1.004544250 N1 N 0.288726380 0.510090790 0.686678640 N2 N 0.617156740 0.297996930 0.809717450 N3 N 0.323209390 -0.077648400 0.895233260 H1 H 0.414455190 0.205410540 0.755333070 H2 H 0.293813000 0.471022020 0.644718960 H3 H 0.522017880 0.229338300 0.757168820 H4 H 0.621392790 0.259481050 0.767437880 H5 H 0.500863330 0.419736250 0.966159630 H6 H 0.352545070 0.338801260 0.693672000 H7 H 0.391799540 0.387632900 0.955881620 H8 H 0.370339190 0.035499320 0.801297600 H9 H 0.327518260 0.531678040 0.901219490 H10 H 0.345734260 0.221491020 1.011289320 H11 H 0.328203470 -0.115203540 0.852735880 H12 H 0.272554630 -0.126509900 1.043923820 H13 H 0.698371420 0.417659510 0.920042380 H14 H 0.222604090 0.724833160 0.741830680 H15 H 0.702926130 0.321260580 0.815588700 H16 H 0.238560640 0.621083990 0.641644440 H17 H 0.287307320 -0.209889370 0.936507830 O1 O 0.266402820 0.671938320 0.854726750 O2 O 0.301744190 0.069537800 1.068483390 O3 O 0.603043160 0.454552600 0.980838010 #END data_TH1_01723 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,1/2+y,1/2-z 4 1/2-x,-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,1/2-y,1/2+z 8 1/2+x,+y,1/2-z _cell_length_a 15.2748 _cell_length_b 21.0996 _cell_length_c 23.2985 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.640991520 0.259935590 0.974375480 C2 C 0.348505660 0.415295140 1.047825910 C3 C 0.826877310 0.406425330 0.931590900 C4 C 0.523207120 0.286101310 1.050745980 C5 C 0.452306440 0.324894150 1.067105300 C6 C 0.997251940 0.404524990 0.974426320 C7 C 0.683753770 0.358199220 0.925635590 C8 C 0.887474300 0.458469410 0.915042720 C9 C 0.423209280 0.374083730 1.031033400 C10 C 0.854407790 0.357111750 0.968050100 C11 C 0.341275770 0.351991570 1.136052170 C12 C 0.465897330 0.384096540 0.978282420 C13 C 0.611047380 0.235952510 0.915706480 C14 C 0.796393100 0.307995200 0.983454190 C15 C 0.588484540 0.350541120 0.906928990 C16 C 0.535109340 0.346283480 0.962246290 C17 C 0.580556140 0.159528240 0.841993160 C18 C 0.563673830 0.297045580 0.998868580 C19 C 0.610332780 0.173754220 0.897809390 C20 C 0.712234190 0.308956430 0.962280100 C21 C 0.520418620 0.193651300 0.746098470 C22 C 0.740468470 0.406096920 0.910644790 C23 C 0.553464420 0.271182130 0.824575430 C24 C 0.582509030 0.285155740 0.879036860 C25 C 0.551959120 0.208078050 0.805049670 C26 C 0.550508280 0.082187960 0.768774700 C27 C 0.974959220 0.453299280 0.939571360 C28 C 0.310073020 0.400054210 1.103394580 C29 C 0.522150210 0.126592840 0.731135450 N1 N 0.939481270 0.357563810 0.988597400 N2 N 0.410182130 0.315163420 1.118997930 N3 N 0.579008780 0.097472010 0.822657580 H1 H 0.663004630 0.221956040 1.002650080 H2 H 0.959040970 0.322231070 1.014678480 H3 H 0.545156440 0.248266910 1.078897570 H4 H 0.431114520 0.279942140 1.144742450 H5 H 0.441933860 0.422350170 0.951491520 H6 H 0.818290900 0.270155050 1.011616770 H7 H 0.566508920 0.388466590 0.878699440 H8 H 0.632269430 0.135935400 0.925982410 H9 H 0.721297300 0.444728310 0.882666470 H10 H 0.531031740 0.307464210 0.795100000 H11 H 0.599501550 0.062808500 0.849163790 H12 H 0.500007890 0.112996090 0.688796350 H13 H 0.255445410 0.428348730 1.118081220 H14 H 1.022156660 0.489739850 0.929160230 H15 H 0.313569180 0.339960550 1.177437970 H16 H 1.061911760 0.399885640 0.993047800 H17 H 0.552267540 0.032154500 0.758429980 O1 O 0.864706950 0.501893240 0.883318090 O2 O 0.495244800 0.235313050 0.713237850 O3 O 0.322181750 0.458437530 1.016981350 #END data_TH1_01724 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 3/4-y,1/4+x,1/4+z 3 -x,1/2-y,+z 4 1/4+y,1/4-x,1/4+z 5 1/2+x,1/2+y,1/2+z 6 1/4-y,3/4+x,3/4+z 7 1/2-x,-y,1/2+z 8 3/4+y,3/4-x,3/4+z 9 -x,-y,-z 10 1/4+y,3/4-x,3/4-z 11 +x,1/2+y,-z 12 3/4-y,3/4+x,3/4-z 13 1/2-x,1/2-y,1/2-z 14 3/4+y,1/4-x,1/4-z 15 1/2+x,+y,1/2-z 16 1/4-y,1/4+x,1/4-z _cell_length_a 32.8098 _cell_length_b 32.8098 _cell_length_c 10.757 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.158569790 0.363052320 0.403063370 C2 C 0.086387730 0.201722880 0.395110630 C3 C 0.062112940 0.431658930 0.228481750 C4 C 0.138641020 0.297109190 0.520618310 C5 C 0.120856580 0.258030820 0.514953640 C6 C 0.031427610 0.502691990 0.335493090 C7 C 0.109008840 0.374969080 0.236303740 C8 C 0.028854440 0.453769240 0.163125820 C9 C 0.105208400 0.242886990 0.402219760 C10 C 0.077927150 0.446069710 0.341891460 C11 C 0.101439120 0.195923630 0.617862070 C12 C 0.107538160 0.267310140 0.294915050 C13 C 0.190919430 0.360372100 0.301251670 C14 C 0.109470360 0.424860560 0.403048200 C15 C 0.129866400 0.335772360 0.193549370 C16 C 0.124883680 0.305458600 0.300270200 C17 C 0.257369530 0.366505050 0.209560230 C18 C 0.140485890 0.320300890 0.414070230 C19 C 0.231386200 0.370802450 0.313140390 C20 C 0.124618590 0.389771620 0.350141560 C21 C 0.269358320 0.347121540 -0.014221960 C22 C 0.078223370 0.395710470 0.176743030 C23 C 0.200751020 0.341375940 0.086393340 C24 C 0.175345950 0.345552230 0.187387210 C25 C 0.242249190 0.351782760 0.095643990 C26 C 0.324167910 0.372898410 0.119604950 C27 C 0.014874500 0.490494040 0.226311480 C28 C 0.085835360 0.179558370 0.512518400 C29 C 0.311583340 0.358936340 0.007502480 N1 N 0.062010510 0.481454620 0.392583050 N2 N 0.118512130 0.233930300 0.620405550 N3 N 0.298220780 0.376726060 0.218382940 H1 H 0.170600390 0.374488610 0.490892190 H2 H 0.073372130 0.491711000 0.473737530 H3 H 0.150626950 0.308512770 0.608084240 H4 H 0.129725950 0.244828210 0.700971280 H5 H 0.095213870 0.254775820 0.209589640 H6 H 0.121463140 0.436240490 0.490534140 H7 H 0.117850960 0.324354490 0.105855850 H8 H 0.243359270 0.382195520 0.400635440 H9 H 0.065392770 0.385418940 0.089346150 H10 H 0.190054250 0.330135760 -0.002574170 H11 H 0.308974420 0.387254650 0.299982650 H12 H 0.332855370 0.356257910 -0.068870470 H13 H 0.072525030 0.149402420 0.513508130 H14 H -0.009296230 0.507959060 0.183458410 H15 H 0.101307000 0.179919030 0.705933500 H16 H 0.021442040 0.529884210 0.383796700 H17 H 0.355407910 0.381818670 0.137497770 O1 O 0.014651520 0.441691180 0.064193380 O2 O 0.256754280 0.334351400 -0.114353640 O3 O 0.072561490 0.187980640 0.297714050 #END data_TH1_01725 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,1/2+z 3 1/2-x,1/2+y,1/2+z 4 1/2+x,1/2-y,+z _cell_length_a 19.104 _cell_length_b 16.994 _cell_length_c 10.0239 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.815593720 0.194177960 0.624770260 C2 C 0.927515790 -0.122404310 0.658977140 C3 C 0.843199740 0.268440330 1.032919380 C4 C 0.899620910 0.087286910 0.533823690 C5 C 0.925551230 0.009904570 0.545365250 C6 C 0.908984870 0.410112500 1.095569250 C7 C 0.802757220 0.176360870 0.866329430 C8 C 0.850905680 0.290329640 1.175797560 C9 C 0.900567510 -0.040679840 0.645835940 C10 C 0.868408240 0.317824270 0.930947890 C11 C 1.002250160 -0.092230600 0.466560040 C12 C 0.849237540 -0.012972640 0.734897690 C13 C 0.736799940 0.179984000 0.614969130 C14 C 0.860806960 0.296483700 0.795791330 C15 C 0.768554380 0.101855120 0.811358810 C16 C 0.823871100 0.062535280 0.723787040 C17 C 0.620750150 0.191961810 0.525181150 C18 C 0.849402750 0.112730220 0.622433580 C19 C 0.692544470 0.210969610 0.520106730 C20 C 0.828303240 0.226490560 0.764897310 C21 C 0.518980580 0.121624900 0.631937830 C22 C 0.810219770 0.197287040 0.998189670 C23 C 0.641117690 0.111335890 0.721110720 C24 C 0.711204150 0.129826580 0.716318050 C25 C 0.594586870 0.142084950 0.625576710 C26 C 0.504955010 0.204794650 0.433615440 C27 C 0.885939040 0.365343790 1.198368940 C28 C 0.980474150 -0.143823470 0.560817600 C29 C 0.476435210 0.157235100 0.527433350 N1 N 0.900843050 0.387808470 0.965433200 N2 N 0.976077950 -0.017520390 0.457884060 N3 N 0.574833150 0.222140570 0.431308750 H1 H 0.835314900 0.232880340 0.546556830 H2 H 0.918840080 0.423054850 0.892307350 H3 H 0.919251960 0.125857420 0.455934350 H4 H 0.993882280 0.018776450 0.386075730 H5 H 0.831094470 -0.053354370 0.811134680 H6 H 0.880442770 0.335015550 0.717851240 H7 H 0.748867340 0.063213040 0.889460450 H8 H 0.712204420 0.249522490 0.442218770 H9 H 0.791385520 0.160578100 1.079017010 H10 H 0.619340140 0.073126120 0.797108680 H11 H 0.593667520 0.257817680 0.359562150 H12 H 0.420943870 0.144633800 0.526594350 H13 H 1.002195990 -0.202541500 0.565094490 H14 H 0.893170010 0.384606920 1.300277650 H15 H 1.041527370 -0.107081950 0.392806720 H16 H 0.935120560 0.465997430 1.110380930 H17 H 0.474188070 0.231775910 0.355217630 O1 O 0.829294260 0.248062220 1.266153600 O2 O 0.495150940 0.078263800 0.718706990 O3 O 0.906415610 -0.167396950 0.745925550 #END data_TH1_01726 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 12.6931 _cell_length_b 13.3762 _cell_length_c 17.4043 _cell_angle_alpha 90.0 _cell_angle_beta 129.63 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.287490590 0.203420610 0.996734160 C2 C 0.307871980 0.631023290 0.952335970 C3 C 0.181853510 0.101878640 0.719946480 C4 C 0.418289940 0.371105710 1.069304450 C5 C 0.419439840 0.474904590 1.055737470 C6 C 0.329979150 -0.048810950 0.715932330 C7 C 0.147061630 0.207385710 0.814680800 C8 C 0.139663420 0.070585270 0.621835280 C9 C 0.307821180 0.521619390 0.967479650 C10 C 0.293963530 0.056794560 0.809164380 C11 C 0.534736200 0.633312040 1.118181100 C12 C 0.194731110 0.463258400 0.892721850 C13 C 0.154037540 0.190790350 0.979277720 C14 C 0.333053210 0.087049770 0.901782570 C15 C 0.079900480 0.287953320 0.832907330 C16 C 0.193432840 0.361940960 0.905832060 C17 C 0.007596840 0.136073760 1.013643720 C18 C 0.306183070 0.315959830 0.994823360 C19 C 0.138491290 0.140914860 1.040709170 C20 C 0.259840820 0.161493910 0.903722780 C21 C -0.244136020 0.176861770 0.895907920 C22 C 0.109053380 0.177757030 0.724351810 C23 C -0.086475720 0.231904520 0.863983570 C24 C 0.041200400 0.236701150 0.890277650 C25 C -0.105615550 0.181473480 0.925221320 C26 C -0.137199950 0.080506940 1.049511880 C27 C 0.223282470 -0.008563980 0.627470500 C28 C 0.430824540 0.682826360 1.035182500 C29 C -0.250224380 0.122517780 0.965577750 N1 N 0.365412700 -0.017855670 0.804593440 N2 N 0.530602780 0.532527000 1.129165140 N3 N -0.011552430 0.086487570 1.073755350 H1 H 0.374514420 0.167984350 1.065407860 H2 H 0.445595380 -0.050012780 0.868523500 H3 H 0.504952700 0.335778270 1.137695810 H4 H 0.610360160 0.498944270 1.192253140 H5 H 0.110442520 0.501457900 0.825659190 H6 H 0.419728790 0.051774030 0.970205910 H7 H -0.006986690 0.323335160 0.764334270 H8 H 0.225193150 0.105620020 1.109104850 H9 H 0.023256140 0.210966170 0.654351750 H10 H -0.175675430 0.266062350 0.796417950 H11 H 0.069597560 0.054055700 1.136989580 H12 H -0.348223170 0.116478850 0.948456220 H13 H 0.437155110 0.762617840 1.028722690 H14 H 0.197811860 -0.034666100 0.558572990 H15 H 0.626852530 0.670521150 1.180484420 H16 H 0.393252210 -0.107656320 0.721596910 H17 H -0.139725720 0.039857780 1.102145610 O1 O 0.042240000 0.108995500 0.543226440 O2 O -0.344130100 0.215938540 0.819101500 O3 O 0.211566000 0.673135800 0.875907370 #END data_TH1_01727 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,+y,1/2-z 4 1/2-x,1/2-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,-y,1/2+z 8 1/2+x,1/2+y,1/2-z _cell_length_a 20.6492 _cell_length_b 16.1705 _cell_length_c 21.083 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.809720240 0.050504690 0.887062550 C2 C 0.957324310 0.045782780 1.121060970 C3 C 0.884292380 0.274719840 0.803650890 C4 C 0.884103100 -0.028785830 0.965066640 C5 C 0.919427200 -0.027532180 1.022293040 C6 C 0.930139870 0.278183490 0.679321540 C7 C 0.837550730 0.197877500 0.890574760 C8 C 0.909297710 0.354191970 0.777970040 C9 C 0.920252620 0.043734220 1.060613090 C10 C 0.883608690 0.202557060 0.766328370 C11 C 0.988615650 -0.097182340 1.096897360 C12 C 0.885283100 0.113931850 1.041035620 C13 C 0.742178370 0.075698180 0.909440010 C14 C 0.859776760 0.127535220 0.791165940 C15 C 0.810465270 0.183009450 0.957031530 C16 C 0.850781900 0.112821740 0.985196340 C17 C 0.626613000 0.066806080 0.920191590 C18 C 0.850353510 0.040851120 0.947156050 C19 C 0.685170240 0.035303630 0.895703910 C20 C 0.837132330 0.125859030 0.852588250 C21 C 0.564855980 0.172235150 0.984200900 C22 C 0.860826450 0.271045750 0.866252590 C23 C 0.685347360 0.178343570 0.971321360 C24 C 0.742545230 0.147688510 0.947459450 C25 C 0.626305280 0.138439150 0.958113980 C26 C 0.510876800 0.056726920 0.930322110 C27 C 0.932151560 0.349741450 0.712653110 C28 C 0.991424580 -0.030723060 1.135901040 C29 C 0.507207450 0.125277200 0.967062230 N1 N 0.906735330 0.206363070 0.704739030 N2 N 0.953899460 -0.096513260 1.041674520 N3 N 0.568434000 0.027672450 0.907268410 H1 H 0.809410480 -0.005039580 0.857730520 H2 H 0.906199680 0.154654000 0.678118140 H3 H 0.883783230 -0.084098350 0.935834690 H4 H 0.953243890 -0.147437000 1.014180000 H5 H 0.886902080 0.167811120 1.071586350 H6 H 0.859458960 0.072193360 0.761966580 H7 H 0.810779020 0.238471770 0.986316890 H8 H 0.684878120 -0.020018120 0.866481970 H9 H 0.862008560 0.327668010 0.893751970 H10 H 0.683474870 0.233348650 1.000653660 H11 H 0.568767610 -0.023573630 0.880122800 H12 H 0.460929010 0.146719040 0.984576240 H13 H 1.019322830 -0.033177810 1.179277510 H14 H 0.950959360 0.405554260 0.691209630 H15 H 1.013613910 -0.154540280 1.107132680 H16 H 0.946895440 0.273680710 0.630758420 H17 H 0.468585270 0.021044850 0.917098220 O1 O 0.910315510 0.417772390 0.809761720 O2 O 0.563574230 0.234625550 1.017341620 O3 O 0.958664640 0.107327600 1.155117040 #END data_TH1_01728 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 11.2628 _cell_length_b 16.8814 _cell_length_c 22.079 _cell_angle_alpha 90.0 _cell_angle_beta 142.437 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.415885290 0.190509640 0.266463190 C2 C 0.695675690 0.278245650 0.141010550 C3 C -0.111851570 0.067947560 0.003488740 C4 C 0.696210110 0.193298720 0.301357530 C5 C 0.758841990 0.215569840 0.268296720 C6 C -0.195536510 -0.082773660 0.014169560 C7 C 0.104828760 0.180509530 0.086621300 C8 C -0.296529730 0.029217050 -0.090180000 C9 C 0.631264830 0.254468980 0.176644710 C10 C 0.018610800 0.029770710 0.095811640 C11 C 1.012091070 0.220299910 0.295542780 C12 C 0.439845300 0.270897000 0.118240680 C13 C 0.341309400 0.269114370 0.261552690 C14 C 0.193306660 0.067060880 0.184168610 C15 C 0.177220180 0.262338650 0.096763060 C16 C 0.378461020 0.249201450 0.150386940 C17 C 0.307461600 0.375104320 0.319638810 C18 C 0.508050940 0.210174210 0.242581070 C19 C 0.389557890 0.301686410 0.336240150 C20 C 0.234574440 0.141519290 0.178850010 C21 C 0.090650420 0.492066220 0.209820120 C22 C -0.065612840 0.144024420 0.000460530 C23 C 0.131647540 0.379829400 0.153300610 C24 C 0.211625310 0.308175690 0.169369300 C25 C 0.178132080 0.414618650 0.228184410 C26 C 0.275667940 0.480593600 0.379316100 C27 C -0.327164680 -0.049363800 -0.076937770 C28 C 0.896868060 0.257824070 0.208256100 C29 C 0.150446140 0.521643430 0.293162260 N1 N -0.027285520 -0.045096380 0.098556890 N2 N 0.947118970 0.199465020 0.325600380 N3 N 0.352922020 0.409480440 0.393190520 H1 H 0.515930400 0.160395950 0.337598690 H2 H 0.066273720 -0.072302780 0.164697660 H3 H 0.795813570 0.163300040 0.372207510 H4 H 1.038152970 0.171622530 0.391151390 H5 H 0.345210550 0.300901600 0.048067060 H6 H 0.293003140 0.037087960 0.255041720 H7 H 0.077322320 0.292401110 0.025731510 H8 H 0.489205060 0.271672930 0.407085520 H9 H -0.169077400 0.171822400 -0.071765020 H10 H 0.031627710 0.411735430 0.083738420 H11 H 0.445492250 0.381102370 0.458571090 H12 H 0.091786150 0.577764120 0.284462240 H13 H 0.952548130 0.273529050 0.186548840 H14 H -0.458950460 -0.080693560 -0.142316270 H15 H 1.161901180 0.204659000 0.346458350 H16 H -0.215776600 -0.141082680 0.025468810 H17 H 0.321760080 0.501617790 0.442032960 O1 O -0.412136450 0.061516870 -0.171400300 O2 O -0.022449160 0.527432640 0.130582480 O3 O 0.586620750 0.312184400 0.061313780 #END data_TH1_01729 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 3/4-y,1/4+x,1/4+z 3 -x,1/2-y,+z 4 1/4+y,1/4-x,1/4+z 5 1/2+x,1/2+y,1/2+z 6 1/4-y,3/4+x,3/4+z 7 1/2-x,-y,1/2+z 8 3/4+y,3/4-x,3/4+z 9 -x,-y,-z 10 1/4+y,3/4-x,3/4-z 11 +x,1/2+y,-z 12 3/4-y,3/4+x,3/4-z 13 1/2-x,1/2-y,1/2-z 14 3/4+y,1/4-x,1/4-z 15 1/2+x,+y,1/2-z 16 1/4-y,1/4+x,1/4-z _cell_length_a 22.1936 _cell_length_b 22.1936 _cell_length_c 23.3698 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.030313920 0.123065070 0.318954220 C2 C 0.268482940 0.126412720 0.216898660 C3 C 0.077553280 0.081293570 0.493560560 C4 C 0.110041900 0.177981620 0.257074850 C5 C 0.168282250 0.177136740 0.232981510 C6 C 0.034207380 0.149792230 0.584672040 C7 C 0.082265740 0.062830150 0.391802270 C8 C 0.095678050 0.064296290 0.552653490 C9 C 0.206971310 0.127810170 0.242090490 C10 C 0.039368130 0.130801760 0.483476140 C11 C 0.244543000 0.225407570 0.176031090 C12 C 0.186741520 0.079204850 0.275649270 C13 C 0.003993490 0.063866570 0.296871670 C14 C 0.022464170 0.146506820 0.427261730 C15 C 0.100952120 0.031357360 0.336441600 C16 C 0.129914600 0.079952810 0.299200160 C17 C -0.068613790 -0.001239990 0.252359490 C18 C 0.091509460 0.129763700 0.289717060 C19 C -0.050899680 0.056795610 0.270236900 C20 C 0.043889430 0.112651920 0.382267480 C21 C -0.049040980 -0.112671700 0.242881340 C22 C 0.098714790 0.047566570 0.446697480 C23 C 0.024987270 -0.042591030 0.288878440 C24 C 0.042349190 0.014018030 0.306358420 C25 C -0.030842680 -0.051256740 0.261545740 C26 C -0.141960050 -0.065620490 0.207638970 C27 C 0.070753330 0.102764590 0.597314270 C28 C 0.283947990 0.179408680 0.183123470 C29 C -0.107798170 -0.115566140 0.215164660 N1 N 0.018616250 0.163909070 0.529679930 N2 N 0.188320200 0.224910760 0.199948510 N3 N -0.123533110 -0.009906620 0.225455580 H1 H 0.000703830 0.161509900 0.311625690 H2 H -0.008702410 0.199315000 0.522365130 H3 H 0.080534360 0.216267480 0.249787190 H4 H 0.160563080 0.260159880 0.193489360 H5 H 0.217605070 0.041918190 0.281860910 H6 H -0.007028650 0.184797170 0.419941420 H7 H 0.130519460 -0.007027000 0.343762700 H8 H -0.080384660 0.095098390 0.262947070 H9 H 0.128035000 0.009721890 0.455892400 H10 H 0.053025750 -0.082004740 0.295322170 H11 H -0.150488280 0.025945520 0.218926860 H12 H -0.123635360 -0.159024950 0.200594550 H13 H 0.328121080 0.181136900 0.163646510 H14 H 0.082267250 0.092747620 0.641266350 H15 H 0.255223440 0.265132870 0.151087770 H16 H 0.015264880 0.178865070 0.617266610 H17 H -0.185717450 -0.066886550 0.187144750 O1 O 0.128943130 0.021300490 0.562328780 O2 O -0.016753510 -0.156851670 0.250516790 O3 O 0.302892190 0.083830080 0.224359550 #END data_TH1_01730 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,-z 5 -x,-y,-z 6 +x,-y,+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,+z _cell_length_a 25.7303 _cell_length_b 47.1383 _cell_length_c 6.9265 _cell_angle_alpha 90.0 _cell_angle_beta 90.2917 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.318346850 1.158772040 0.566211390 C2 C 0.415504030 1.252556120 0.972319540 C3 C 0.168695910 1.158391340 0.844163080 C4 C 0.368410120 1.206398940 0.554138670 C5 C 0.391620910 1.228830160 0.658025530 C6 C 0.076593070 1.158313480 0.630516460 C7 C 0.262554160 1.158558710 0.852236280 C8 C 0.118492260 1.158252440 0.949561660 C9 C 0.391149340 1.229017170 0.861210260 C10 C 0.170030250 1.158479320 0.641045160 C11 C 0.438079070 1.273099610 0.658212980 C12 C 0.367146800 1.206471130 0.959668420 C13 C 0.345510890 1.132930760 0.653516760 C14 C 0.217860170 1.158606460 0.542602240 C15 C 0.316942050 1.158616090 0.941721500 C16 C 0.344471810 1.184561120 0.858514370 C17 C 0.392397560 1.088882740 0.655398100 C18 C 0.345220270 1.184631010 0.654489810 C19 C 0.368940510 1.111321770 0.552354960 C20 C 0.263348230 1.158644330 0.648216230 C21 C 0.416536200 1.064977940 0.968794540 C22 C 0.215835280 1.158433420 0.948072900 C23 C 0.367678990 1.110914430 0.957870830 C24 C 0.344763000 1.132831550 0.857541680 C25 C 0.391926920 1.088527680 0.858571140 C26 C 0.439353410 1.044771150 0.653925190 C27 C 0.072586500 1.158223130 0.825416960 C28 C 0.438981740 1.274569620 0.853489800 C29 C 0.440269150 1.043143940 0.849142980 N1 N 0.123576640 1.158438590 0.539178990 N2 N 0.415260090 1.251050050 0.561527910 N3 N 0.416284580 1.066821450 0.558067320 H1 H 0.318933700 1.158838150 0.408798980 H2 H 0.124622880 1.158501280 0.393850380 H3 H 0.368984560 1.206456940 0.397343500 H4 H 0.415549260 1.250873550 0.416141360 H5 H 0.367436110 1.207242470 1.116083570 H6 H 0.218463640 1.158672420 0.385809130 H7 H 0.316352550 1.158551360 1.098895650 H8 H 0.369515180 1.111393080 0.395560070 H9 H 0.213486200 1.158362150 1.104285800 H10 H 0.367976660 1.110016840 1.114254720 H11 H 0.416574790 1.067118610 0.412689810 H12 H 0.458828990 1.025419860 0.920762450 H13 H 0.457342970 1.292297050 0.925773800 H14 H 0.034838910 1.158127090 0.893401270 H15 H 0.455318780 1.289245820 0.567544220 H16 H 0.042935040 1.158293240 0.535948320 H17 H 0.456775240 1.028757810 0.562653430 O1 O 0.116513610 1.158181790 1.126588370 O2 O 0.416522100 1.064278520 1.145947380 O3 O 0.415483910 1.253110090 1.149496250 #END data_TH1_01731 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 12.3253 _cell_length_b 13.369 _cell_length_c 16.4628 _cell_angle_alpha 90.0 _cell_angle_beta 79.6414 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.583122970 0.189520790 0.203927500 C2 C 0.993944760 0.245173620 0.323307530 C3 C 0.406778200 0.007693730 0.400850670 C4 C 0.733427330 0.309021030 0.239177900 C5 C 0.833483840 0.319507160 0.268521590 C6 C 0.193547870 0.056318460 0.479050780 C7 C 0.567022000 0.045627210 0.297734970 C8 C 0.350918000 -0.058387640 0.468259060 C9 C 0.888380460 0.235042030 0.292276730 C10 C 0.353751210 0.093042450 0.376676620 C11 C 0.976176630 0.425798410 0.302655530 C12 C 0.842013170 0.139713680 0.286364860 C13 C 0.614933320 0.114764100 0.133491130 C14 C 0.407500520 0.155167880 0.312667370 C15 C 0.682950810 0.032210710 0.247451010 C16 C 0.744362640 0.129336850 0.257742850 C17 C 0.630062310 0.048788100 -0.003758760 C18 C 0.690077010 0.214772250 0.234083050 C19 C 0.595232220 0.125101120 0.054193770 C20 C 0.512837190 0.131111230 0.274055480 C21 C 0.721273480 -0.117686480 -0.041633340 C22 C 0.514432440 -0.014924160 0.360219240 C23 C 0.703118300 -0.045132160 0.100448170 C24 C 0.669177270 0.029271810 0.157093530 C25 C 0.684167060 -0.036725950 0.018943850 C26 C 0.644300050 -0.015884380 -0.141586270 C27 C 0.239837520 -0.026778930 0.505266260 C28 C 1.033097150 0.347721640 0.326478340 C29 C 0.696711440 -0.099953950 -0.123784900 N1 N 0.247809290 0.115111210 0.416778260 N2 N 0.879299460 0.413226100 0.274426220 N3 N 0.611515730 0.056849630 -0.084009730 H1 H 0.541273180 0.255465130 0.185686280 H2 H 0.210022570 0.176216730 0.399379740 H3 H 0.691713190 0.374687100 0.221004260 H4 H 0.839875470 0.473560130 0.257399480 H5 H 0.886284840 0.076195720 0.305142130 H6 H 0.365847360 0.220861250 0.294477090 H7 H 0.724733160 -0.033632870 0.265671040 H8 H 0.553537960 0.190793110 0.036045720 H9 H 0.552984820 -0.081148200 0.380274660 H10 H 0.744962570 -0.111878970 0.115979400 H11 H 0.572786420 0.118101460 -0.100118990 H12 H 0.721610890 -0.156148210 -0.170695290 H13 H 1.109523990 0.360105610 0.348544000 H14 H 0.194776980 -0.071757310 0.554698430 H15 H 1.003968990 0.502484930 0.304564350 H16 H 0.111138660 0.080972960 0.505787790 H17 H 0.625353010 -0.001407160 -0.202250750 O1 O 0.395770870 -0.133117360 0.490246430 O2 O 0.768547030 -0.192833940 -0.023034020 O3 O 1.043041840 0.172451050 0.344344460 #END data_TH1_01732 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 27.486 _cell_length_b 10.9135 _cell_length_c 23.4885 _cell_angle_alpha 90.0 _cell_angle_beta 115.2466 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.306435340 1.154794870 0.075016270 C2 C 0.333625630 1.317033090 0.321936990 C3 C 0.233803710 0.801445980 0.068198220 C4 C 0.292667000 1.322103600 0.144972470 C5 C 0.300020020 1.358272450 0.205743500 C6 C 0.139419580 0.731790910 -0.034200040 C7 C 0.302909660 0.952983140 0.119036560 C8 C 0.211013770 0.678227210 0.069007130 C9 C 0.325641850 1.279884360 0.257631200 C10 C 0.208537050 0.881691230 0.017046490 C11 C 0.288635760 1.509286150 0.273645720 C12 C 0.343877860 1.164613640 0.248068710 C13 C 0.363798570 1.122386550 0.085841540 C14 C 0.230508590 0.998318760 0.016774890 C15 C 0.353911850 1.008200930 0.170138630 C16 C 0.336734180 1.129157120 0.188789450 C17 C 0.443087400 1.124459740 0.067030130 C18 C 0.310943330 1.208756090 0.137084600 C19 C 0.389865970 1.163260420 0.050735410 C20 C 0.277136480 1.032681900 0.067372050 C21 C 0.525378780 1.003629600 0.136007440 C22 C 0.281408470 0.839185430 0.119219050 C23 C 0.441565800 1.004969810 0.153354690 C24 C 0.389619790 1.042738930 0.137517770 C25 C 0.469261670 1.045163150 0.118379050 C26 C 0.522059630 1.127825900 0.047334100 C27 C 0.161688050 0.650298810 0.013464520 C28 C 0.312929220 1.438355410 0.325492550 C29 C 0.549516250 1.051714150 0.096108670 N1 N 0.161692550 0.844298040 -0.033095350 N2 N 0.282105100 1.471643400 0.215296390 N3 N 0.470442160 1.163853460 0.032692920 H1 H 0.286531150 1.216244400 0.035141010 H2 H 0.143681340 0.901862720 -0.069646700 H3 H 0.272841510 1.383282280 0.105240550 H4 H 0.263780170 1.527581780 0.178101530 H5 H 0.363435920 1.106400300 0.288971230 H6 H 0.210696350 1.059557850 -0.022933570 H7 H 0.373782030 0.946840750 0.209952980 H8 H 0.370027070 1.224461860 0.011016890 H9 H 0.299882340 0.775289220 0.157869880 H10 H 0.462829330 0.943966650 0.192602530 H11 H 0.451635690 1.220589150 -0.004030520 H12 H 0.590319710 1.024866270 0.106497540 H13 H 0.317489330 1.470734370 0.371019100 H14 H 0.143094020 0.561986130 0.011201300 H15 H 0.273017850 1.599650970 0.275366150 H16 H 0.102796360 0.712675750 -0.075828990 H17 H 0.539320980 1.164466830 0.017180640 O1 O 0.232435640 0.606958480 0.113171750 O2 O 0.548886940 0.934482440 0.180599720 O3 O 0.355853150 1.249981410 0.367772180 #END data_TH1_01733 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,1/2+z 3 1/2-x,1/2+y,1/2+z 4 1/2+x,1/2-y,+z _cell_length_a 13.4213 _cell_length_b 12.6271 _cell_length_c 21.5526 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.256599740 0.364322500 0.666782840 C2 C 0.074338750 0.226310510 0.436593880 C3 C 0.128509900 0.136519930 0.792825300 C4 C 0.275818190 0.309066830 0.551678910 C5 C 0.228767360 0.275591510 0.496571090 C6 C 0.246836540 0.020240150 0.874417820 C7 C 0.115369400 0.268044350 0.711863880 C8 C 0.079308460 0.059359480 0.834991470 C9 C 0.124784750 0.261574540 0.494444240 C10 C 0.232478110 0.151018970 0.793793240 C11 C 0.240793070 0.223402170 0.389520350 C12 C 0.068200860 0.281436970 0.548167370 C13 C 0.199550510 0.465876820 0.681678470 C14 C 0.278340840 0.224420120 0.753606840 C15 C 0.064290550 0.338998890 0.664071000 C16 C 0.113995370 0.314109270 0.601994200 C17 C 0.177530450 0.649101960 0.708193240 C18 C 0.218477890 0.327886860 0.603502850 C19 C 0.241008020 0.562825350 0.695447950 C20 C 0.219851120 0.281844170 0.713309440 C21 C 0.005666040 0.726932080 0.720248710 C22 C 0.070735340 0.196371390 0.751122000 C23 C 0.033217720 0.536474400 0.692662290 C24 C 0.095056750 0.452178010 0.680213800 C25 C 0.073350350 0.636528920 0.706887900 C26 C 0.157198340 0.832806060 0.734782130 C27 C 0.147335650 0.002495420 0.875839680 C28 C 0.141210560 0.208412570 0.384354700 C29 C 0.056482750 0.826076980 0.734303490 N1 N 0.289139910 0.092002590 0.834882820 N2 N 0.284259530 0.255959710 0.443633070 N3 N 0.216811310 0.747656830 0.722213440 H1 H 0.337215490 0.374933230 0.667920260 H2 H 0.363519070 0.102506380 0.835497140 H3 H 0.356115860 0.319642540 0.552832470 H4 H 0.358651770 0.266034800 0.445261080 H5 H -0.011674400 0.269898480 0.545018230 H6 H 0.358637650 0.235015540 0.754723360 H7 H -0.016202370 0.328395820 0.662936400 H8 H 0.321310540 0.573365930 0.696581090 H9 H -0.009097550 0.183362880 0.751519340 H10 H -0.047268500 0.529388900 0.692037610 H11 H 0.291376530 0.756472910 0.723122060 H12 H 0.011346690 0.894887750 0.744451670 H13 H 0.109054580 0.182603050 0.340896310 H14 H 0.116115580 -0.054830460 0.907655860 H15 H 0.291638300 0.210524270 0.351226610 H16 H 0.298530890 -0.021231530 0.904405010 H17 H 0.196268710 0.905765000 0.745115470 O1 O -0.011223600 0.045555470 0.834839360 O2 O -0.085356360 0.717565520 0.719361450 O3 O -0.016225010 0.213599980 0.433810480 #END data_TH1_01734 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 11.3527 _cell_length_b 9.3124 _cell_length_c 34.0007 _cell_angle_alpha 90.0 _cell_angle_beta 126.8308 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.527874410 0.435367820 0.122565970 C2 C 0.789552780 0.513551310 0.329035100 C3 C 0.583774510 0.862266570 0.086816850 C4 C 0.712311860 0.350590020 0.212712140 C5 C 0.773309140 0.373149920 0.262548550 C6 C 0.710807500 0.907976880 0.038676510 C7 C 0.504810820 0.697420030 0.121635040 C8 C 0.599571880 1.012333560 0.075640240 C9 C 0.726041150 0.488692690 0.276595030 C10 C 0.631599180 0.745275600 0.073508120 C11 C 0.942082310 0.300922920 0.347094650 C12 C 0.616828210 0.581701170 0.240169880 C13 C 0.363469350 0.428851930 0.098876620 C14 C 0.616053340 0.603415530 0.084283560 C15 C 0.438610370 0.649736960 0.147565260 C16 C 0.557175080 0.559851790 0.191512080 C17 C 0.117845610 0.333785520 0.048633650 C18 C 0.605617310 0.443402220 0.177901230 C19 C 0.267001860 0.323842520 0.067384180 C20 C 0.553287860 0.580894800 0.108065080 C21 C -0.088988000 0.460803390 0.042311360 C22 C 0.520066700 0.835804230 0.111086300 C23 C 0.169274190 0.554817570 0.094108310 C24 C 0.314889250 0.545293020 0.112442860 C25 C 0.068040830 0.449178740 0.061850670 C26 C -0.127332040 0.236685080 -0.001911480 C27 C 0.667150220 1.025155000 0.050449920 C28 C 0.901572810 0.409857300 0.363058880 C29 C -0.182344180 0.344755220 0.009317000 N1 N 0.694256600 0.771653310 0.049629380 N2 N 0.880827450 0.281818610 0.298477670 N3 N 0.017965410 0.229994010 0.016877940 H1 H 0.565298690 0.345508960 0.112086750 H2 H 0.728397520 0.687782240 0.040139900 H3 H 0.749561020 0.261099730 0.202258350 H4 H 0.914489680 0.199219280 0.288344130 H5 H 0.582837940 0.669633860 0.252178880 H6 H 0.653315220 0.513876050 0.073852600 H7 H 0.401251690 0.739466530 0.158029300 H8 H 0.304313190 0.234355440 0.056950870 H9 H 0.484365870 0.928166380 0.120836850 H10 H 0.127468000 0.642282490 0.103565970 H11 H 0.053842990 0.147521370 0.007469740 H12 H -0.297851300 0.347038250 -0.006152170 H13 H 0.952109630 0.422114880 0.401777930 H14 H 0.681757990 1.131635620 0.041286890 H15 H 1.025067960 0.222850380 0.371816390 H16 H 0.761208580 0.915377440 0.019965830 H17 H -0.194973450 0.149560590 -0.026345450 O1 O 0.558595030 1.115770840 0.086953080 O2 O -0.134568710 0.560601270 0.053383120 O3 O 0.749841730 0.613700270 0.342023080 #END data_TH1_01735 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,1/2+z 3 1/2-x,1/2+y,1/2+z 4 1/2+x,1/2-y,+z _cell_length_a 30.6255 _cell_length_b 9.1125 _cell_length_c 10.6532 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.120308010 0.060622570 0.011909370 C2 C 0.169382430 0.638855080 0.190288600 C3 C 0.190640900 0.052389700 -0.338858310 C4 C 0.150903850 0.224800060 0.189799340 C5 C 0.162468430 0.367101400 0.229755220 C6 C 0.244780730 -0.181936560 -0.402633500 C7 C 0.141386940 0.166255950 -0.190973890 C8 C 0.213885300 0.056855580 -0.461348350 C9 C 0.157303570 0.488280390 0.149188870 C10 C 0.195677730 -0.067095730 -0.256397280 C11 C 0.190630870 0.526427350 0.390481100 C12 C 0.140407150 0.465567280 0.027896050 C13 C 0.072973450 0.082633940 -0.029220160 C14 C 0.173471510 -0.070185660 -0.140487150 C15 C 0.110447200 0.282764180 -0.138820050 C16 C 0.129104310 0.326758770 -0.011262870 C17 C -0.003943000 0.033124650 -0.040411750 C18 C 0.134452100 0.206010860 0.070579730 C19 C 0.037846130 -0.002092380 0.006257760 C20 C 0.146729350 0.045601000 -0.109029200 C21 C -0.053661980 0.191198000 -0.171841870 C22 C 0.163084870 0.169080700 -0.304067600 C23 C 0.026779820 0.237526600 -0.156570660 C24 C 0.067590580 0.203312880 -0.111119050 C25 C -0.009751310 0.153006690 -0.122027330 C26 C -0.080878180 -0.018458130 -0.050292500 C27 C 0.241370530 -0.070455020 -0.486148540 C28 C 0.186487040 0.647532630 0.317739950 C29 C -0.088702730 0.095250520 -0.129019060 N1 N 0.222819000 -0.181769820 -0.290890300 N2 N 0.179114020 0.389787280 0.349055850 N3 N -0.039953210 -0.049862710 -0.006591390 H1 H 0.124443570 -0.032498940 0.075092750 H2 H 0.226374470 -0.267154980 -0.231743840 H3 H 0.155019190 0.132013290 0.252703440 H4 H 0.182784330 0.302921520 0.406543630 H5 H 0.136833510 0.561102320 -0.031856240 H6 H 0.177581000 -0.162918640 -0.077521730 H7 H 0.106321270 0.375743690 -0.201910970 H8 H 0.041977150 -0.094846980 0.069188060 H9 H 0.159900750 0.259434010 -0.369618020 H10 H 0.021222130 0.329077820 -0.219546290 H11 H -0.035721590 -0.135593790 0.051816590 H12 H -0.121456630 0.117271450 -0.161975630 H13 H 0.195889510 0.754153840 0.353219590 H14 H 0.259170060 -0.073800420 -0.573786660 H15 H 0.203263670 0.530719080 0.485379400 H16 H 0.265032650 -0.277393760 -0.419415580 H17 H -0.106488230 -0.090908720 -0.017472340 O1 O 0.209930480 0.160062810 -0.534515340 O2 O -0.059396900 0.295257110 -0.243127500 O3 O 0.165137460 0.745906640 0.121424010 #END data_TH1_01736 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,-y,1/2-z 3 -x,1/2+y,1/2-z 4 1/2-x,1/2-y,+z 5 -x,-y,-z 6 1/2-x,+y,1/2+z 7 +x,1/2-y,1/2+z 8 1/2+x,1/2+y,-z _cell_length_a 17.7186 _cell_length_b 24.6012 _cell_length_c 13.3823 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.475247120 0.175277120 0.167112460 C2 C 0.351731040 0.006666070 -0.087811660 C3 C 0.380781750 0.316918410 0.024045020 C4 C 0.402511340 0.084465810 0.149476450 C5 C 0.373275010 0.044302300 0.085044160 C6 C 0.303720220 0.395961010 0.132966910 C7 C 0.448993910 0.231935920 0.020384290 C8 C 0.349703310 0.364697860 -0.030169580 C9 C 0.382311830 0.048767460 -0.019125880 C10 C 0.371748420 0.311412230 0.128046720 C11 C 0.306162170 -0.039801790 0.062807140 C12 C 0.420999650 0.093955310 -0.058282590 C13 C 0.558087130 0.177030100 0.135641790 C14 C 0.401464410 0.265937770 0.178690400 C15 C 0.492703780 0.184488490 -0.025155660 C16 C 0.449569450 0.133195380 0.004489160 C17 C 0.692626110 0.176440700 0.157263150 C18 C 0.440107860 0.128218100 0.108960950 C19 C 0.619473470 0.174235270 0.198539770 C20 C 0.439529840 0.226902500 0.124846040 C21 C 0.779765910 0.183785360 0.008988520 C22 C 0.419955300 0.276348480 -0.028918730 C23 C 0.639055160 0.184178190 -0.008969320 C24 C 0.567615960 0.182034700 0.031184690 C25 C 0.702898320 0.181419550 0.053373590 C26 C 0.827198360 0.175779460 0.180635190 C27 C 0.310420540 0.403718730 0.033159500 C28 C 0.312892290 -0.037963470 -0.037953930 C29 C 0.840993110 0.180545900 0.081472840 N1 N 0.333168720 0.351402270 0.179967110 N2 N 0.335161010 -0.000206080 0.123359670 N3 N 0.755560400 0.173740690 0.218430620 H1 H 0.467926200 0.171416880 0.247710110 H2 H 0.326772570 0.347380030 0.254379850 H3 H 0.395229660 0.080637330 0.229762000 H4 H 0.328757000 -0.003316860 0.197918700 H5 H 0.427000730 0.096206200 -0.138788320 H6 H 0.394185780 0.262075470 0.258971040 H7 H 0.500008130 0.188344880 -0.105632000 H8 H 0.612161590 0.170393930 0.278818430 H9 H 0.425949540 0.281784480 -0.108909900 H10 H 0.648863970 0.188005690 -0.088613860 H11 H 0.748078200 0.170179370 0.292745170 H12 H 0.898326110 0.182056530 0.053874810 H13 H 0.289325810 -0.069924490 -0.083845950 H14 H 0.286490270 0.439401900 -0.001838760 H15 H 0.277519920 -0.072626700 0.101174620 H16 H 0.274744210 0.424496310 0.181215040 H17 H 0.871944870 0.173316330 0.235598020 O1 O 0.356969770 0.370229670 -0.120819820 O2 O 0.789898910 0.188137930 -0.081396210 O3 O 0.359004530 0.009834350 -0.178843360 #END data_TH1_01737 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 18.069 _cell_length_b 11.0662 _cell_length_c 36.553 _cell_angle_alpha 90.0 _cell_angle_beta 129.6567 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.162463480 0.739153170 0.101377900 C2 C 0.291200150 0.441281260 0.020994540 C3 C 0.341780740 1.052371710 0.141251930 C4 C 0.121124710 0.608659870 0.031662280 C5 C 0.155218910 0.536783250 0.013330260 C6 C 0.264385400 1.284608760 0.114675100 C7 C 0.318333900 0.837214180 0.140475430 C8 C 0.407870860 1.156203180 0.156252230 C9 C 0.254400900 0.516916980 0.039955020 C10 C 0.242259710 1.070160800 0.114232860 C11 C 0.122382500 0.414490250 -0.049960070 C12 C 0.319304570 0.569855130 0.085232480 C13 C 0.208481680 0.677637080 0.148956860 C14 C 0.180258910 0.971038040 0.100210050 C15 C 0.346138990 0.703839030 0.151301200 C16 C 0.286159190 0.640036900 0.103180770 C17 C 0.215067600 0.586541720 0.210608790 C18 C 0.186374240 0.659263230 0.076077360 C19 C 0.161784430 0.642458260 0.165689070 C20 C 0.218531000 0.856330190 0.113349620 C21 C 0.371419140 0.507995350 0.285416030 C22 C 0.378739050 0.934067680 0.154131790 C23 C 0.360167220 0.603826450 0.219934590 C24 C 0.308279470 0.658420160 0.176101710 C25 C 0.314481290 0.566873090 0.237997520 C26 C 0.220024840 0.495656330 0.271905560 C27 C 0.360676080 1.273765150 0.140656160 C28 C 0.216744110 0.391829240 -0.026216940 C29 C 0.315711760 0.474106020 0.300014670 N1 N 0.206098270 1.186688830 0.101609690 N2 N 0.091520450 0.484592710 -0.031220990 N3 N 0.170304570 0.550090790 0.228478760 H1 H 0.085467680 0.753961090 0.080449250 H2 H 0.134865550 1.199207860 0.082276640 H3 H 0.044437210 0.623435690 0.010826960 H4 H 0.020584630 0.498933590 -0.050210940 H5 H 0.395191720 0.552842720 0.104831510 H6 H 0.103560470 0.985744440 0.079363250 H7 H 0.423018720 0.689061140 0.172196430 H8 H 0.085091150 0.657228660 0.144834960 H9 H 0.455664730 0.923407850 0.174939240 H10 H 0.436768390 0.587409490 0.241886270 H11 H 0.099165200 0.564254880 0.208821070 H12 H 0.353022330 0.430870520 0.334202390 H13 H 0.238893810 0.335993260 -0.042003980 H14 H 0.404869650 1.352989020 0.150432700 H15 H 0.066052810 0.378534810 -0.085053020 H16 H 0.228052010 1.371168810 0.102769280 H17 H 0.177447550 0.471126850 0.282146750 O1 O 0.494842790 1.142559130 0.179806060 O2 O 0.458156610 0.490083830 0.309840860 O3 O 0.377401490 0.422921950 0.043652530 #END data_TH1_01738 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 11.9008 _cell_length_b 18.0339 _cell_length_c 33.9859 _cell_angle_alpha 90.0 _cell_angle_beta 128.6157 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.234726600 0.619868140 0.345904710 C2 C 0.828013240 0.607830830 0.527794480 C3 C 0.235461770 0.833239770 0.288688710 C4 C 0.476196630 0.548646870 0.402428130 C5 C 0.619947010 0.547786390 0.447038130 C6 C 0.130584690 0.850861770 0.189503460 C7 C 0.284952250 0.753321950 0.354905040 C8 C 0.239007090 0.908414920 0.271512170 C9 C 0.676588490 0.608113890 0.480634780 C10 C 0.180536380 0.772038780 0.255837170 C11 C 0.847502140 0.485021870 0.501424040 C12 C 0.587695180 0.669485230 0.469108670 C13 C 0.152882310 0.634771220 0.366181910 C14 C 0.177678370 0.701003130 0.272527290 C15 C 0.336825830 0.732078530 0.407374800 C16 C 0.447371210 0.670423010 0.425585880 C17 C -0.026842200 0.616267330 0.376685480 C18 C 0.391822070 0.609476520 0.392169860 C19 C 0.036784080 0.595169300 0.354634210 C20 C 0.229499620 0.692328990 0.321529180 C21 C -0.038914350 0.699625840 0.433490830 C22 C 0.287650650 0.822613680 0.338548850 C23 C 0.146064680 0.716241610 0.421072280 C24 C 0.208296390 0.695731960 0.399583610 C25 C 0.027292520 0.676861470 0.410007940 C26 C -0.207750810 0.596743980 0.386646350 C27 C 0.181910210 0.911977870 0.219141120 C28 C 0.908570820 0.541168910 0.535298590 C29 C -0.160998690 0.654409950 0.418960910 N1 N 0.129256830 0.782667010 0.206791320 N2 N 0.707694160 0.487475360 0.458475640 N3 N -0.143747040 0.577622210 0.365863640 H1 H 0.191929390 0.572831390 0.320135660 H2 H 0.090002460 0.738798350 0.183349470 H3 H 0.433525970 0.501807350 0.376749190 H4 H 0.666943980 0.444372290 0.434381150 H5 H 0.634519870 0.715041440 0.495738070 H6 H 0.135059420 0.654134800 0.246872740 H7 H 0.379562420 0.779046560 0.433103060 H8 H -0.005824830 0.548322990 0.328962180 H9 H 0.329220450 0.870842450 0.362899170 H10 H 0.185175730 0.762615290 0.446862090 H11 H -0.182306310 0.534284180 0.342009810 H12 H -0.213933790 0.668161070 0.434773620 H13 H 1.019479300 0.537573740 0.568931590 H14 H 0.181509640 0.965170460 0.204355210 H15 H 0.905630490 0.435073440 0.506357030 H16 H 0.087749770 0.852426390 0.150515440 H17 H -0.298250960 0.562529330 0.375415120 O1 O 0.286500940 0.962465950 0.299583790 O2 O 0.006682920 0.752307430 0.462623000 O3 O 0.879403860 0.659898390 0.557557430 #END data_TH1_01739 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,-z _cell_length_a 10.3091 _cell_length_b 11.7683 _cell_length_c 11.6965 _cell_angle_alpha 90.0 _cell_angle_beta 103.7253 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.702805480 0.902127800 0.714563020 C2 C 0.732480760 0.423226490 0.834907440 C3 C 1.101109730 0.953478390 0.667291060 C4 C 0.602651580 0.699762520 0.678807820 C5 C 0.613322330 0.583959020 0.710583170 C6 C 1.145320030 1.057362870 0.465731320 C7 C 0.946563250 0.886992670 0.778703400 C8 C 1.241078340 0.968443930 0.656892630 C9 C 0.720186600 0.545143200 0.800629200 C10 C 0.992768230 0.990706480 0.577760470 C11 C 0.526314970 0.393751350 0.682367210 C12 C 0.816541360 0.623588920 0.858713090 C13 C 0.707440430 0.959384580 0.832680300 C14 C 0.860448540 0.976093720 0.588559440 C15 C 0.901302270 0.832550910 0.881291750 C16 C 0.806291050 0.736643590 0.827814690 C17 C 0.637623670 1.084402140 0.968930080 C18 C 0.698470390 0.774509820 0.737236960 C19 C 0.619157420 1.039750360 0.854326730 C20 C 0.838664800 0.924770490 0.688151140 C21 C 0.765066180 1.094000840 1.181170420 C22 C 1.075642630 0.901330460 0.768014290 C23 C 0.833129360 0.965293010 1.035114050 C24 C 0.815265960 0.921622750 0.923313030 C25 C 0.744584820 1.047526470 1.059973720 C26 C 0.565950600 1.210234730 1.103875870 C27 C 1.253890060 1.023531460 0.548510640 C28 C 0.626478280 0.350902270 0.768085960 C29 C 0.666658230 1.178464090 1.195307030 N1 N 1.018142480 1.041992370 0.478739230 N2 N 0.518668780 0.506557690 0.653560940 N3 N 0.550654890 1.165346430 0.993653800 H1 H 0.619599670 0.931292920 0.644667270 H2 H 0.940470600 1.068566810 0.414786990 H3 H 0.519790650 0.728848280 0.609188990 H4 H 0.442293070 0.534517590 0.589152800 H5 H 0.897583160 0.591016930 0.927624060 H6 H 0.777538050 1.005130720 0.518960270 H7 H 0.984387880 0.803427760 0.951075240 H8 H 0.536293690 1.068788260 0.784683660 H9 H 1.161203300 0.873619280 0.835352940 H10 H 0.914462530 0.938689600 1.107104910 H11 H 0.474190830 1.191610040 0.928375570 H12 H 0.676087900 1.215562020 1.281492630 H13 H 0.629754500 0.261229320 0.788824460 H14 H 1.353247410 1.036886500 0.535635610 H15 H 0.446699040 0.341355120 0.631806970 H16 H 1.152861910 1.098419790 0.384676750 H17 H 0.491913310 1.272836400 1.112687640 O1 O 1.336881330 0.936535660 0.733971990 O2 O 0.857733910 1.062970230 1.261731050 O3 O 0.824929450 0.387713090 0.913155460 #END data_TH1_01740 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,-y,1/2-z 3 -x,1/2+y,1/2-z 4 1/2-x,1/2-y,+z 5 -x,-y,-z 6 1/2-x,+y,1/2+z 7 +x,1/2-y,1/2+z 8 1/2+x,1/2+y,-z _cell_length_a 13.7649 _cell_length_b 22.3825 _cell_length_c 21.5679 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.472393960 0.215292850 0.783647790 C2 C 0.350423160 0.336282510 1.008323510 C3 C 0.219103230 0.106537270 0.749960990 C4 C 0.448359040 0.313964620 0.844466130 C5 C 0.418006680 0.341749090 0.899849070 C6 C 0.127937830 0.104939320 0.634565780 C7 C 0.347270620 0.143774270 0.815971750 C8 C 0.132099130 0.067978810 0.741646650 C9 C 0.382631280 0.307480890 0.949691860 C10 C 0.255110560 0.141586430 0.700893660 C11 C 0.393632350 0.431503820 0.959138570 C12 C 0.377911420 0.244956670 0.943538620 C13 C 0.546953130 0.170282850 0.807537320 C14 C 0.337677880 0.177979820 0.709297400 C15 C 0.407282170 0.150940910 0.875087390 C16 C 0.407499690 0.217762440 0.889518730 C17 C 0.699691290 0.118657700 0.812463660 C18 C 0.442885900 0.252696760 0.839817830 C19 C 0.639732900 0.162402170 0.785100630 C20 C 0.382687650 0.178751610 0.766312840 C21 C 0.727966780 0.037259480 0.891189890 C22 C 0.266677480 0.108278570 0.807683820 C23 C 0.570250100 0.092630280 0.883871920 C24 C 0.511626360 0.135301820 0.857220400 C25 C 0.665404350 0.083524770 0.861966200 C26 C 0.853219500 0.067526570 0.816571300 C27 C 0.089626940 0.070185150 0.679787750 C28 C 0.358926780 0.401186970 1.008769430 C29 C 0.824742430 0.032270890 0.864265190 N1 N 0.208136990 0.139781680 0.644142090 N2 N 0.422545280 0.403271490 0.906034360 N3 N 0.793361780 0.109592230 0.791000100 H1 H 0.499684290 0.242269290 0.745315720 H2 H 0.234027010 0.164895940 0.609097140 H3 H 0.475544070 0.340818590 0.806272610 H4 H 0.447876410 0.427703750 0.870310440 H5 H 0.350325470 0.219846370 0.982743930 H6 H 0.364886810 0.204858030 0.671129120 H7 H 0.380025680 0.124005910 0.913359830 H8 H 0.666891520 0.189277520 0.746915630 H9 H 0.237161930 0.080777050 0.844517110 H10 H 0.546022080 0.064859150 0.922034520 H11 H 0.817744600 0.134781030 0.755574450 H12 H 0.873797930 -0.000615740 0.883493210 H13 H 0.336623490 0.424813310 1.050132400 H14 H 0.026096850 0.043112490 0.670767100 H15 H 0.400490040 0.479711160 0.958614160 H16 H 0.097394140 0.107158820 0.588338420 H17 H 0.924812500 0.064469430 0.795968640 O1 O 0.099576310 0.037108320 0.783859350 O2 O 0.699399670 0.006164290 0.934379440 O3 O 0.319334430 0.307185690 1.052296410 #END data_TH1_01741 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 1/2-x,1/2+y,-z 4 -x,-y,+z _cell_length_a 10.4973 _cell_length_b 25.5413 _cell_length_c 10.5459 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.481313590 0.407942550 0.754773470 C2 C 0.968227060 0.325542620 0.588385970 C3 C 0.298021980 0.264486700 0.870200140 C4 C 0.727761850 0.411207620 0.763159570 C5 C 0.844241090 0.390100790 0.720497030 C6 C 0.182803590 0.254860410 1.107200810 C7 C 0.414133110 0.317161910 0.719126200 C8 C 0.236584750 0.213879900 0.903668810 C9 C 0.845982210 0.348121410 0.634052740 C10 C 0.298410290 0.306789670 0.955730120 C11 C 1.073312210 0.390756050 0.723497790 C12 C 0.729671360 0.327414040 0.590617010 C13 C 0.415024750 0.421142870 0.629843720 C14 C 0.356937930 0.354603000 0.922985610 C15 C 0.481927440 0.330347700 0.594989850 C16 C 0.615896850 0.347963100 0.632156480 C17 C 0.301596350 0.474062240 0.479257190 C18 C 0.615487450 0.390122670 0.718968880 C19 C 0.359104410 0.468250490 0.599261670 C20 C 0.413840910 0.359337660 0.805891920 C21 C 0.240883690 0.438075700 0.265056050 C22 C 0.356958200 0.270525300 0.751245840 C23 C 0.359153510 0.384745100 0.425895960 C24 C 0.415320990 0.379000940 0.542979750 C25 C 0.301232990 0.432407180 0.391882400 C26 C 0.187979710 0.527746090 0.329896730 C27 C 0.179056090 0.212691490 1.029416330 C28 C 1.081664220 0.350431760 0.640504820 C29 C 0.184317220 0.489277790 0.241571670 N1 N 0.240338560 0.300729570 1.072726070 N2 N 0.958853690 0.410389470 0.763098920 N3 N 0.244511640 0.520918990 0.445525090 H1 H 0.481056620 0.440468420 0.821758620 H2 H 0.240727930 0.331050100 1.133777160 H3 H 0.727462970 0.443604720 0.829884490 H4 H 0.957382780 0.440424660 0.824955650 H5 H 0.734250560 0.295103900 0.524123890 H6 H 0.356705690 0.387011800 0.989677600 H7 H 0.482184650 0.297868240 0.528113860 H8 H 0.358857580 0.500639770 0.666009070 H9 H 0.355019050 0.237226160 0.687545020 H10 H 0.357260340 0.353435690 0.356527350 H11 H 0.244881830 0.550672120 0.508192470 H12 H 0.138855120 0.495887160 0.150941700 H13 H 1.173662700 0.335771150 0.610989150 H14 H 0.132806320 0.176941660 1.059446720 H15 H 1.156511300 0.409741500 0.763206640 H16 H 0.140600690 0.254714120 1.200927840 H17 H 0.146484910 0.566027630 0.314163200 O1 O 0.235266830 0.176534310 0.830421100 O2 O 0.239539870 0.402216290 0.187575160 O3 O 0.971744460 0.288931700 0.513064090 #END data_TH1_01742 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 11.1352 _cell_length_b 24.3522 _cell_length_c 25.0759 _cell_angle_alpha 90.0 _cell_angle_beta 64.2912 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.472433790 0.687245130 0.596615840 C2 C 0.117856750 0.777916600 0.824946540 C3 C 0.186883620 0.648844110 0.528532050 C4 C 0.414124000 0.766024700 0.673192380 C5 C 0.325545210 0.786698860 0.729018840 C6 C 0.224221290 0.683184710 0.416354330 C7 C 0.264943820 0.645446280 0.604554120 C8 C 0.084372400 0.634119890 0.507906850 C9 C 0.211972590 0.756535330 0.765982170 C10 C 0.300550680 0.679426990 0.492490680 C11 C 0.264949100 0.858215180 0.802224870 C12 C 0.187854070 0.705335890 0.746463700 C13 C 0.507266180 0.630960740 0.612914180 C14 C 0.397132660 0.693150600 0.512497330 C15 C 0.263217070 0.630688820 0.664094010 C16 C 0.274194550 0.685094390 0.691989990 C17 C 0.648676150 0.557049720 0.614268740 C18 C 0.387888520 0.715798900 0.655303380 C19 C 0.633653690 0.610005880 0.595236120 C20 C 0.378639460 0.676174780 0.567917410 C21 C 0.550958540 0.470107690 0.671133930 C22 C 0.170785160 0.632087580 0.584952820 C23 C 0.408492900 0.548530960 0.668112690 C24 C 0.393639800 0.600207950 0.649577230 C25 C 0.536354140 0.525996950 0.650785650 C26 C 0.792153990 0.483535610 0.615012120 C27 C 0.112757800 0.653900850 0.448771480 C28 C 0.154035230 0.831310770 0.839883660 C29 C 0.688388270 0.451549030 0.650127940 N1 N 0.316118080 0.695861180 0.436988690 N2 N 0.349003080 0.837077610 0.748340280 N3 N 0.774379710 0.534764700 0.597283090 H1 H 0.560133160 0.710954580 0.568328230 H2 H 0.397527050 0.717740050 0.411273840 H3 H 0.501488550 0.789628540 0.645001220 H4 H 0.430323940 0.858591900 0.721818300 H5 H 0.099561280 0.683129540 0.775950870 H6 H 0.484503470 0.716766460 0.484336120 H7 H 0.175644380 0.607017460 0.692337030 H8 H 0.720987720 0.633631590 0.567056130 H9 H 0.082206200 0.608595820 0.611619630 H10 H 0.324052720 0.523585980 0.696230710 H11 H 0.854610070 0.557056130 0.571152420 H12 H 0.705703610 0.411185370 0.663398150 H13 H 0.089493920 0.849122110 0.882220750 H14 H 0.041910610 0.644533550 0.431209190 H15 H 0.293449980 0.897904350 0.812553780 H16 H 0.246997550 0.698222050 0.372348560 H17 H 0.894912310 0.470451780 0.598974780 O1 O -0.015428220 0.607496800 0.538676860 O2 O 0.454265780 0.442380680 0.702968280 O3 O 0.018270580 0.752246300 0.857809410 #END data_TH1_01743 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 18.5856 _cell_length_b 12.8182 _cell_length_c 30.0663 _cell_angle_alpha 90.0 _cell_angle_beta 116.2858 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.239136740 0.446343050 0.138094060 C2 C 0.051208060 0.654974580 -0.049168320 C3 C 0.148208700 0.602004110 0.230001430 C4 C 0.145410750 0.434336940 0.043912980 C5 C 0.100406220 0.487886890 -0.000901720 C6 C 0.094085420 0.489972930 0.288768820 C7 C 0.204358160 0.602913690 0.171310730 C8 C 0.117663090 0.660790230 0.260772430 C9 C 0.098448640 0.597649900 -0.002128890 C10 C 0.149970480 0.492224510 0.230326870 C11 C 0.013175020 0.482893110 -0.088467750 C12 C 0.142093190 0.653444230 0.042063070 C13 C 0.322299010 0.494490600 0.154874830 C14 C 0.179073820 0.437283680 0.201005300 C15 C 0.236503060 0.649256440 0.136822530 C16 C 0.186047970 0.601310970 0.085836620 C17 C 0.465264170 0.497165040 0.184035740 C18 C 0.187508640 0.491064430 0.086556370 C19 C 0.393288810 0.440640920 0.169553670 C20 C 0.205805350 0.492666730 0.171981220 C21 C 0.540239210 0.667409060 0.198717650 C22 C 0.175935590 0.656405750 0.199954640 C23 C 0.391220940 0.659777400 0.168338000 C24 C 0.320915020 0.604739540 0.154193570 C25 C 0.464718600 0.606963250 0.183526210 C26 C 0.608456210 0.498029860 0.213258840 C27 C 0.090765410 0.595411590 0.290161220 C28 C 0.008752350 0.588235610 -0.092200440 C29 C 0.612105830 0.603577370 0.213621610 N1 N 0.122641900 0.438901610 0.259932200 N2 N 0.057380180 0.433189950 -0.044447690 N3 N 0.537685230 0.445402790 0.199005090 H1 H 0.240237620 0.361282550 0.138627370 H2 H 0.123958320 0.360352190 0.260108420 H3 H 0.146521640 0.349610950 0.044460880 H4 H 0.058862900 0.354655300 -0.043483030 H5 H 0.139346360 0.737869720 0.039881190 H6 H 0.180181490 0.352557130 0.201524600 H7 H 0.235398380 0.734188230 0.136290520 H8 H 0.394365140 0.355914050 0.170083780 H9 H 0.173791850 0.740883230 0.200532520 H10 H 0.392824630 0.744313610 0.168362140 H11 H 0.537935290 0.366836680 0.199341540 H12 H 0.669033670 0.642944530 0.225102200 H13 H -0.026746820 0.625251930 -0.127567090 H14 H 0.067842390 0.633526930 0.313357050 H15 H -0.017932650 0.432044890 -0.120020650 H16 H 0.074381530 0.440122060 0.310337190 H17 H 0.661194170 0.449314020 0.224201830 O1 O 0.115619740 0.756497690 0.260988510 O2 O 0.541017620 0.763160870 0.198543190 O3 O 0.048719260 0.750643450 -0.050999690 #END data_TH1_01744 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,1/2+y,1/2-z 4 1/2-x,-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,1/2-y,1/2+z 8 1/2+x,+y,1/2-z _cell_length_a 20.2823 _cell_length_b 19.6933 _cell_length_c 14.5883 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.287764540 0.142013620 0.101175420 C2 C 0.227096360 0.429614350 0.087258030 C3 C 0.436186880 0.142662320 0.312973800 C4 C 0.200689140 0.238187460 0.103765590 C5 C 0.187921820 0.308516840 0.100145330 C6 C 0.428842260 0.054883810 0.462526000 C7 C 0.389887170 0.184066740 0.171038990 C8 C 0.489103840 0.145655380 0.383409430 C9 C 0.239957300 0.355331960 0.091156600 C10 C 0.383389200 0.096673960 0.321103960 C11 C 0.109944860 0.400501770 0.102105750 C12 C 0.305078870 0.330996350 0.085821220 C13 C 0.327808650 0.131128000 0.013710360 C14 C 0.333485580 0.094267250 0.253893120 C15 C 0.384820030 0.227489040 0.084551270 C16 C 0.317632970 0.262372990 0.089347010 C17 C 0.358145820 0.079040940 -0.129025320 C18 C 0.264925930 0.215901420 0.098377510 C19 C 0.316334500 0.082288070 -0.051932090 C20 C 0.337138630 0.137641070 0.180026020 C21 C 0.455259360 0.122032450 -0.219896800 C22 C 0.438551120 0.186342280 0.236702530 C23 C 0.421306670 0.174309200 -0.070660180 C24 C 0.380551370 0.177551870 0.004631190 C25 C 0.410841340 0.124965980 -0.138898500 C26 C 0.387666530 0.026107650 -0.271803980 C27 C 0.480910120 0.097861160 0.458834110 C28 C 0.157680110 0.448175330 0.093521510 C29 C 0.439170930 0.068700690 -0.285453800 N1 N 0.381194660 0.053752960 0.396240660 N2 N 0.123887880 0.332616900 0.105401530 N3 N 0.347971440 0.030532300 -0.196284810 H1 H 0.247079380 0.106183000 0.108148480 H2 H 0.343371840 0.020886690 0.401918990 H3 H 0.160178320 0.202480270 0.110713790 H4 H 0.086731480 0.299028800 0.111836650 H5 H 0.344034060 0.368335880 0.078938600 H6 H 0.292950630 0.058585710 0.260810330 H7 H 0.425443850 0.263266040 0.077596200 H8 H 0.275807310 0.046602850 -0.044962520 H9 H 0.479839720 0.221151310 0.232442680 H10 H 0.462292320 0.208911770 -0.080274380 H11 H 0.310237070 -0.002277590 -0.189079580 H12 H 0.469678560 0.063902810 -0.345914560 H13 H 0.145067240 0.501507330 0.091117170 H14 H 0.517803620 0.097536160 0.512362290 H15 H 0.058121280 0.413316830 0.106843180 H16 H 0.421925350 0.019028210 0.518003900 H17 H 0.374958310 -0.013808580 -0.319734920 O1 O 0.535530670 0.185404920 0.377565900 O2 O 0.501480020 0.161603280 -0.229739740 O3 O 0.271792070 0.471240890 0.079466200 #END data_TH1_01745 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,+y,1/2-z 4 1/2-x,1/2-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,-y,1/2+z 8 1/2+x,1/2+y,1/2-z _cell_length_a 23.0796 _cell_length_b 12.2973 _cell_length_c 27.8113 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.327313360 0.612127930 0.435863190 C2 C 0.287403700 0.909701110 0.277513250 C3 C 0.294407020 0.827128560 0.555344780 C4 C 0.276163010 0.654784380 0.355150040 C5 C 0.267570540 0.729315930 0.317289030 C6 C 0.218864940 0.769225140 0.629239960 C7 C 0.341254870 0.782478170 0.480235060 C8 C 0.285124240 0.905254930 0.595421440 C9 C 0.296122250 0.830451930 0.317244740 C10 C 0.265860370 0.726007480 0.554464680 C11 C 0.221621350 0.774653530 0.242311710 C12 C 0.333458100 0.856333950 0.355576500 C13 C 0.393219650 0.600655120 0.436166370 C14 C 0.274994470 0.652543390 0.516284850 C15 C 0.380597940 0.798530550 0.436636370 C16 C 0.341894790 0.783693970 0.392560150 C17 C 0.484822260 0.508046690 0.436405460 C18 C 0.312959670 0.682400910 0.392164590 C19 C 0.423760560 0.504458190 0.436072890 C20 C 0.312318300 0.681188280 0.479789610 C21 C 0.578591730 0.613126410 0.437177680 C22 C 0.332288940 0.854075810 0.517529370 C23 C 0.481798920 0.705247620 0.436908190 C24 C 0.422200600 0.701902050 0.436586560 C25 C 0.514214260 0.608325990 0.436824220 C26 C 0.576077510 0.413641790 0.436648000 C27 C 0.244931140 0.867666570 0.632266710 C28 C 0.247722720 0.873171090 0.240082430 C29 C 0.606984800 0.507264090 0.437058210 N1 N 0.228604510 0.699716810 0.591728630 N2 N 0.230843640 0.704082230 0.279524010 N3 N 0.516837410 0.412798530 0.436328750 H1 H 0.304974520 0.533990880 0.435540070 H2 H 0.208224910 0.627317700 0.591026060 H3 H 0.253919010 0.576946670 0.354842970 H4 H 0.210456390 0.631673680 0.279630750 H5 H 0.354783190 0.934834570 0.354484690 H6 H 0.252752620 0.574704060 0.515947780 H7 H 0.402899240 0.876553180 0.436960740 H8 H 0.401496000 0.426641410 0.435754240 H9 H 0.353601370 0.932529210 0.519265790 H10 H 0.505714390 0.781110030 0.437237620 H11 H 0.495716690 0.341137050 0.436029400 H12 H 0.653833320 0.505244000 0.437308170 H13 H 0.239535930 0.927203400 0.210159280 H14 H 0.236326810 0.920845410 0.662407190 H15 H 0.192023800 0.746111500 0.214846280 H16 H 0.188886170 0.739912020 0.656258330 H17 H 0.596405750 0.334251140 0.436552300 O1 O 0.309595240 0.993821190 0.596834760 O2 O 0.605018680 0.699744890 0.437559890 O3 O 0.311885400 0.998301020 0.276827870 #END data_TH1_01746 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,+y,1/2-z 4 1/2-x,1/2-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,-y,1/2+z 8 1/2+x,1/2+y,1/2-z _cell_length_a 15.9284 _cell_length_b 18.4215 _cell_length_c 22.8183 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.339794900 0.287899990 0.548696640 C2 C 0.503147770 0.013392740 0.598511600 C3 C 0.553355370 0.412345720 0.490190840 C4 C 0.345558250 0.148364300 0.535406900 C5 C 0.387020900 0.082715880 0.548511950 C6 C 0.549911030 0.489441520 0.385101110 C7 C 0.483366420 0.334050280 0.559634990 C8 C 0.629253540 0.454090620 0.472752430 C9 C 0.458901390 0.082285630 0.584386220 C10 C 0.481109900 0.411493620 0.454680930 C11 C 0.396441820 -0.046944770 0.538148020 C12 C 0.488963370 0.148392560 0.607073420 C13 C 0.322763330 0.318325480 0.609830880 C14 C 0.409487310 0.371728950 0.471653320 C15 C 0.472538170 0.288579680 0.615109480 C16 C 0.448578860 0.212517780 0.594327440 C17 C 0.241700630 0.370018710 0.688136400 C18 C 0.376452180 0.212191330 0.558247660 C19 C 0.246829210 0.343549200 0.630266890 C20 C 0.411222030 0.333653590 0.523573430 C21 C 0.308373800 0.398485700 0.785649900 C22 C 0.553211980 0.372894220 0.543000680 C23 C 0.389735350 0.344562600 0.702410340 C24 C 0.394859560 0.318711790 0.645940360 C25 C 0.313019330 0.370703040 0.724549730 C26 C 0.159341400 0.421792530 0.765954610 C27 C 0.621347840 0.492535030 0.417200420 C28 C 0.465795980 -0.051138840 0.572324360 C29 C 0.225482330 0.423960280 0.803217880 N1 N 0.481438720 0.450368500 0.402733910 N2 N 0.357594580 0.017577530 0.526237280 N3 N 0.166290820 0.395784990 0.710041950 H1 H 0.284151760 0.287615240 0.520854420 H2 H 0.429676420 0.449683350 0.377393700 H3 H 0.290133110 0.148105200 0.507674340 H4 H 0.306154970 0.018013250 0.500575350 H5 H 0.544435520 0.146228870 0.634538320 H6 H 0.354048480 0.371429370 0.443934280 H7 H 0.528101170 0.288864310 0.642905700 H8 H 0.191417670 0.343262500 0.602521250 H9 H 0.609799280 0.374655420 0.569353320 H10 H 0.443475230 0.345825870 0.731539670 H11 H 0.115340250 0.395245280 0.683910140 H12 H 0.217976650 0.444862690 0.847199890 H13 H 0.495103920 -0.103014490 0.580935130 H14 H 0.674469700 0.523929530 0.402062250 H15 H 0.367797870 -0.094285360 0.518325680 H16 H 0.542871360 0.517633970 0.343734010 H17 H 0.097300670 0.440470390 0.778220400 O1 O 0.692859420 0.455498170 0.503102530 O2 O 0.369850040 0.399555460 0.818076260 O3 O 0.565924930 0.011888570 0.629688190 #END data_TH1_01747 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,1/2+z 3 1/2-x,1/2+y,1/2+z 4 1/2+x,1/2-y,+z _cell_length_a 35.5465 _cell_length_b 9.2726 _cell_length_c 10.3899 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.861547150 0.475749490 0.549239750 C2 C 0.824640200 -0.100824540 0.724862770 C3 C 0.800406580 0.482037700 0.190631750 C4 C 0.836905610 0.307901560 0.729766850 C5 C 0.828258490 0.166136270 0.768938510 C6 C 0.751634540 0.707128590 0.129127020 C7 C 0.844033130 0.373201970 0.340069320 C8 C 0.780253900 0.477174190 0.065287160 C9 C 0.833655660 0.049144150 0.684624580 C10 C 0.795137300 0.597347760 0.276863470 C11 C 0.805644660 0.003632470 0.931903970 C12 C 0.847828620 0.075512110 0.560368500 C13 C 0.902438600 0.460239460 0.506172990 C14 C 0.814398610 0.600858290 0.395456680 C15 C 0.871774850 0.261381460 0.391558780 C16 C 0.856282270 0.213803510 0.521969620 C17 C 0.968215250 0.517798400 0.494398070 C18 C 0.850733230 0.330328950 0.607588430 C19 C 0.931990450 0.546809230 0.543254050 C20 C 0.838489690 0.489634920 0.425791470 C21 C 1.012226700 0.370536590 0.356870210 C22 C 0.825211210 0.369959860 0.224360700 C23 C 0.943392470 0.315628480 0.372915640 C24 C 0.908017160 0.343786730 0.420496950 C25 C 0.974153520 0.402171610 0.409017930 C26 C 1.033991670 0.577372550 0.483995050 C27 C 0.755431220 0.599512420 0.041944380 C28 C 0.810173360 -0.113541510 0.855626480 C29 C 1.041615870 0.467986350 0.401635300 N1 N 0.770707970 0.707486790 0.243406980 N2 N 0.814298390 0.139858710 0.891149370 N3 N 0.998540220 0.602790050 0.529744900 H1 H 0.857258060 0.565612140 0.615337180 H2 H 0.766980610 0.789889310 0.305252970 H3 H 0.832636470 0.397442720 0.795573140 H4 H 0.810456700 0.223731490 0.951316470 H5 H 0.851660090 -0.016845180 0.497762910 H6 H 0.810135070 0.690346190 0.461325020 H7 H 0.876054530 0.171655500 0.325558180 H8 H 0.927708130 0.636316570 0.609086970 H9 H 0.828653280 0.282749360 0.155886320 H10 H 0.948892560 0.227465860 0.307034560 H11 H 0.994226540 0.685468480 0.590847070 H12 H 1.069964620 0.450665530 0.367132380 H13 H 0.803067350 -0.219942810 0.890667630 H14 H 0.739948570 0.602323030 -0.047632180 H15 H 0.794942480 -0.003694220 1.029296850 H16 H 0.733332070 0.798866030 0.113478920 H17 H 1.055452930 0.650852450 0.518304820 O1 O 0.784461700 0.377562810 -0.011180710 O2 O 1.017977460 0.270257680 0.282296960 O3 O 0.829137910 -0.204254240 0.652749730 #END data_TH1_01748 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,+y,1/2-z 4 1/2-x,1/2-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,-y,1/2+z 8 1/2+x,1/2+y,1/2-z _cell_length_a 17.3869 _cell_length_b 15.8163 _cell_length_c 21.9918 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.153344900 0.252119760 0.043418220 C2 C 0.176315200 0.373692000 0.291549730 C3 C -0.040824600 0.398851740 -0.018023320 C4 C 0.236499340 0.314394900 0.130257960 C5 C 0.239778270 0.343460710 0.190814180 C6 C -0.035079700 0.491742940 -0.125645670 C7 C 0.021575680 0.305605230 0.053611990 C8 C -0.109925560 0.447979830 -0.036436660 C9 C 0.173556310 0.343200600 0.227624240 C10 C 0.026229610 0.398898560 -0.053879360 C11 C 0.313308270 0.401355730 0.273550830 C12 C 0.103824340 0.313488180 0.203158870 C13 C 0.119514820 0.163691070 0.051498940 C14 C 0.091417150 0.352069780 -0.035983560 C15 C 0.030120090 0.250989950 0.110505500 C16 C 0.100515500 0.285099470 0.144065130 C17 C 0.110033370 0.013223370 0.038981270 C18 C 0.167442650 0.285693120 0.107587690 C19 C 0.148355010 0.090036220 0.027108330 C20 C 0.088547610 0.306190430 0.017186440 C21 C 0.002406960 -0.068931960 0.088033700 C22 C -0.041994750 0.351345470 0.036072560 C23 C 0.015236440 0.087998860 0.099487480 C24 C 0.052560470 0.163027830 0.087945050 C25 C 0.043307910 0.011686210 0.075201400 C26 C 0.101630890 -0.137443680 0.025836020 C27 C -0.101310880 0.494402610 -0.093279480 C28 C 0.251809800 0.402791360 0.311340050 C29 C 0.037258430 -0.143312520 0.060261760 N1 N 0.027210450 0.445712410 -0.107090690 N2 N 0.308315920 0.372756300 0.215011110 N3 N 0.137520120 -0.061974510 0.015137530 H1 H 0.204999570 0.252597120 0.015294770 H2 H 0.075250010 0.445654030 -0.132677310 H3 H 0.287937120 0.314862010 0.102228720 H4 H 0.355626980 0.372890070 0.188589760 H5 H 0.053884250 0.314114460 0.232663430 H6 H 0.142881770 0.352526670 -0.063982130 H7 H -0.021457630 0.250519850 0.138585130 H8 H 0.199805340 0.090534480 -0.000906220 H9 H -0.094482140 0.352620130 0.062658210 H10 H -0.036251550 0.084687840 0.127180700 H11 H 0.185272760 -0.060726700 -0.010767160 H12 H 0.010188530 -0.203960480 0.067886030 H13 H 0.257605950 0.425801040 0.357425080 H14 H -0.149596550 0.531426150 -0.109164010 H15 H 0.369836370 0.422699960 0.287442370 H16 H -0.027609370 0.525803420 -0.167966300 H17 H 0.128346200 -0.191990790 0.004839620 O1 O -0.168924540 0.448766650 -0.005788160 O2 O -0.055864450 -0.071585220 0.119487380 O3 O 0.119206340 0.373995510 0.324364020 #END data_TH1_01749 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 39.1626 _cell_length_b 20.2439 _cell_length_c 10.2725 _cell_angle_alpha 90.0 _cell_angle_beta 58.6122 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.293554650 0.541798910 0.685870560 C2 C 0.423099710 0.563091270 0.055528180 C3 C 0.192766560 0.570259610 0.629847710 C4 C 0.358408440 0.493439800 0.457428820 C5 C 0.389418550 0.500361660 0.303829710 C6 C 0.128319660 0.482894010 0.756713940 C7 C 0.257126570 0.602132420 0.588474780 C8 C 0.159027320 0.583128750 0.605984490 C9 C 0.390546140 0.555259040 0.217592770 C10 C 0.192406730 0.515302850 0.714480590 C11 C 0.449723230 0.458491900 0.086716330 C12 C 0.360244620 0.603290830 0.286789850 C13 C 0.296054890 0.607312420 0.754257930 C14 C 0.224560250 0.503585480 0.736408100 C15 C 0.294950590 0.643728720 0.528956030 C16 C 0.329954750 0.596615450 0.436686960 C17 C 0.299754580 0.679188410 0.932488630 C18 C 0.329176590 0.541248590 0.522015260 C19 C 0.297494610 0.614931980 0.884524130 C20 C 0.256389780 0.546761170 0.673712510 C21 C 0.302912790 0.802777550 0.898154490 C22 C 0.225717120 0.613492070 0.567196200 C23 C 0.299022960 0.725394140 0.716041600 C24 C 0.296814540 0.662717110 0.669060790 C25 C 0.300533430 0.734777390 0.848688230 C26 C 0.303438670 0.750255190 1.112390020 C27 C 0.126796360 0.534766820 0.676612760 C28 C 0.452565780 0.510031460 -0.002490650 C29 C 0.304294020 0.805750870 1.037098080 N1 N 0.159939470 0.472843130 0.775993230 N2 N 0.419274190 0.453165470 0.235414200 N3 N 0.301240800 0.688575530 1.062988940 H1 H 0.292968550 0.499068720 0.751646050 H2 H 0.159744470 0.433551650 0.836511970 H3 H 0.357812670 0.450884000 0.522985600 H4 H 0.418406850 0.413923570 0.297330660 H5 H 0.361963130 0.644955770 0.217329820 H6 H 0.223989480 0.461029300 0.801916790 H7 H 0.295534200 0.686391470 0.463275760 H8 H 0.296907590 0.572359250 0.950020930 H9 H 0.225086680 0.655341270 0.502647980 H10 H 0.299671550 0.769191390 0.654078910 H11 H 0.300679440 0.648729590 1.122776170 H12 H 0.306036800 0.853856670 1.079087720 H13 H 0.477020970 0.512835940 -0.119751840 H14 H 0.101359900 0.541367320 0.663377070 H15 H 0.471326050 0.418625090 0.045632400 H16 H 0.104665580 0.446468800 0.809986270 H17 H 0.304439440 0.751483690 1.215768530 O1 O 0.158786850 0.630758620 0.532519420 O2 O 0.303611750 0.851872940 0.826678150 O3 O 0.424602360 0.610585420 -0.021579090 #END data_TH1_01750 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,-z _cell_length_a 17.6657 _cell_length_b 13.2543 _cell_length_c 21.0044 _cell_angle_alpha 90.0 _cell_angle_beta 42.5819 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.114577520 0.963985350 0.719908080 C2 C 0.159321540 1.176517330 0.932199750 C3 C 0.377250520 1.108812340 0.450087920 C4 C 0.135363750 0.957837190 0.829708760 C5 C 0.146134000 1.012199910 0.880414280 C6 C 0.538095390 0.996907560 0.285311740 C7 C 0.212900900 1.113295790 0.618706000 C8 C 0.465381470 1.163748830 0.359527670 C9 C 0.148008980 1.118376720 0.879001050 C10 C 0.374488910 1.002672990 0.453165100 C11 C 0.165623010 1.012446980 0.982302060 C12 C 0.138984310 1.169751010 0.826184070 C13 C 0.008181320 1.009674410 0.757650990 C14 C 0.290519170 0.951364620 0.539435020 C15 C 0.117834020 1.160211340 0.716129420 C16 C 0.128471510 1.116818110 0.776649410 C17 C -0.174650990 1.010771630 0.823500700 C18 C 0.126694250 1.010203300 0.778669690 C19 C -0.082575280 0.956867560 0.791047860 C20 C 0.211079520 1.006683470 0.620814700 C21 C -0.270626360 1.174601180 0.855899940 C22 C 0.294916620 1.163245310 0.534440580 C23 C -0.080052420 1.168773920 0.787326660 C24 C 0.009890670 1.116289400 0.755619520 C25 C -0.174014900 1.116942120 0.821863270 C26 C -0.357760130 1.010116180 0.889458790 C27 C 0.545517270 1.098745220 0.277460150 C28 C 0.167989830 1.114495770 0.983916720 C29 C -0.362485460 1.112132900 0.889806490 N1 N 0.455628340 0.949309900 0.370038220 N2 N 0.155058100 0.961848970 0.932436470 N3 N -0.267231150 0.959967840 0.857518470 H1 H 0.113217630 0.881728170 0.721488740 H2 H 0.453491190 0.873368610 0.372404210 H3 H 0.134009060 0.875902520 0.831261780 H4 H 0.153703780 0.885875180 0.933343250 H5 H 0.140714510 1.251489870 0.826529210 H6 H 0.289131680 0.869431110 0.541043500 H7 H 0.119200980 1.242344020 0.714545320 H8 H -0.083899950 0.874933020 0.792606830 H9 H 0.299354430 1.244870700 0.529696510 H10 H -0.082146100 1.250495790 0.786991440 H11 H -0.267506210 0.883998980 0.858624450 H12 H -0.435299350 1.149604070 0.915528040 H13 H 0.176440520 1.152328200 1.024052310 H14 H 0.611766750 1.134165270 0.209408090 H15 H 0.171935910 0.965121510 1.020281090 H16 H 0.596842860 0.947394280 0.225151710 H17 H -0.425169190 0.962462910 0.914365750 O1 O 0.469234000 1.256251910 0.355383220 O2 O -0.271657090 1.267175470 0.855021490 O3 O 0.161162220 1.269104570 0.931832690 #END data_TH1_01751 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,+z 3 1/4-x,1/4+y,1/4+z 4 1/4+x,1/4-y,1/4+z 5 +x,1/2+y,1/2+z 6 -x,1/2-y,1/2+z 7 1/4-x,3/4+y,3/4+z 8 1/4+x,3/4-y,3/4+z 9 1/2+x,+y,1/2+z 10 1/2-x,-y,1/2+z 11 3/4-x,1/4+y,3/4+z 12 3/4+x,1/4-y,3/4+z 13 1/2+x,1/2+y,+z 14 1/2-x,1/2-y,+z 15 3/4-x,3/4+y,1/4+z 16 3/4+x,3/4-y,1/4+z _cell_length_a 24.2716 _cell_length_b 55.1821 _cell_length_c 7.9878 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.398915840 0.450220890 0.483607700 C2 C 0.521830400 0.426565660 -0.117179210 C3 C 0.261606070 0.401257960 0.427348670 C4 C 0.491313040 0.438154440 0.344485240 C5 C 0.519781040 0.432496650 0.195659250 C6 C 0.229268070 0.370513150 0.686223510 C7 C 0.322993020 0.432254370 0.323474050 C8 C 0.213886860 0.384855320 0.399215890 C9 C 0.492240810 0.432500800 0.040591680 C10 C 0.290042010 0.401374320 0.580913500 C11 C 0.604072800 0.421270990 0.057709490 C12 C 0.435768840 0.438237030 0.035934590 C13 C 0.373918440 0.474869660 0.441057470 C14 C 0.335232190 0.417007180 0.606220400 C15 C 0.347058220 0.450353470 0.198592510 C16 C 0.407916930 0.443762600 0.181062530 C17 C 0.351549580 0.516881110 0.480141580 C18 C 0.436064770 0.443694600 0.335964240 C19 C 0.377021950 0.495484290 0.537752390 C20 C 0.351189520 0.432192000 0.478293140 C21 C 0.296336380 0.539667240 0.264137650 C22 C 0.278894390 0.416984890 0.299001310 C23 C 0.320901430 0.495855730 0.230181100 C24 C 0.345735490 0.474955480 0.286214260 C25 C 0.323356530 0.517211440 0.326179250 C26 C 0.329602990 0.558949200 0.521844370 C27 C 0.200166510 0.369502130 0.541711580 C28 C 0.580063130 0.420948400 -0.095341260 C29 C 0.301867530 0.560492790 0.375094520 N1 N 0.272934210 0.385876450 0.706985880 N2 N 0.575352890 0.426838770 0.199856200 N3 N 0.353892430 0.537924280 0.574351650 H1 H 0.420653890 0.450164190 0.603085590 H2 H 0.293340230 0.385990190 0.816765390 H3 H 0.512949670 0.438099320 0.463521020 H4 H 0.594975410 0.426845470 0.310949500 H5 H 0.415758790 0.438079130 -0.085385790 H6 H 0.356897420 0.416956900 0.725208380 H7 H 0.325352260 0.450408140 0.079296540 H8 H 0.398674790 0.495421230 0.656760740 H9 H 0.256142920 0.416459410 0.182278120 H10 H 0.298884540 0.496703850 0.112254170 H11 H 0.374086740 0.537646590 0.684478190 H12 H 0.283088800 0.577391010 0.337019360 H13 H 0.603899740 0.416469720 -0.205478800 H14 H 0.165819000 0.357148990 0.529144340 H15 H 0.647272030 0.417152680 0.076388000 H16 H 0.219688890 0.359250720 0.793406370 H17 H 0.334145360 0.574223430 0.605891820 O1 O 0.188569670 0.384480100 0.266211030 O2 O 0.271545870 0.540320860 0.130271160 O3 O 0.498547180 0.426463810 -0.253594820 #END data_TH1_01752 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,+z 3 1/4-x,1/4+y,1/4+z 4 1/4+x,1/4-y,1/4+z 5 +x,1/2+y,1/2+z 6 -x,1/2-y,1/2+z 7 1/4-x,3/4+y,3/4+z 8 1/4+x,3/4-y,3/4+z 9 1/2+x,+y,1/2+z 10 1/2-x,-y,1/2+z 11 3/4-x,1/4+y,3/4+z 12 3/4+x,1/4-y,3/4+z 13 1/2+x,1/2+y,+z 14 1/2-x,1/2-y,+z 15 3/4-x,3/4+y,1/4+z 16 3/4+x,3/4-y,1/4+z _cell_length_a 24.6024 _cell_length_b 43.2946 _cell_length_c 10.9213 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.677276270 0.647894440 0.694513590 C2 C 0.551177730 0.620384920 1.129721930 C3 C 0.809544690 0.698772250 0.857485110 C4 C 0.627617810 0.607706430 0.829947380 C5 C 0.597017670 0.601938420 0.936689810 C6 C 0.917579720 0.683922790 0.807968170 C7 C 0.713962520 0.688747120 0.826313200 C8 C 0.853075720 0.717302990 0.916869620 C9 C 0.583431470 0.626187030 1.016889840 C10 C 0.822253890 0.674241460 0.777907200 C11 C 0.550147010 0.565958050 1.067062900 C12 C 0.600826510 0.656349050 0.989132140 C13 C 0.643627980 0.673071610 0.632395970 C14 C 0.780644590 0.656826590 0.722083910 C15 C 0.652705210 0.693117570 0.841259250 C16 C 0.630697130 0.662021620 0.884995970 C17 C 0.595852110 0.698330150 0.468875530 C18 C 0.644062150 0.637462680 0.805221180 C19 C 0.626823080 0.673192690 0.512124210 C20 C 0.727281130 0.664172570 0.746575670 C21 C 0.549624620 0.749583940 0.502690230 C22 C 0.754627390 0.705719970 0.880711200 C23 C 0.600028980 0.722165080 0.669704460 C24 C 0.630262230 0.697650790 0.712072960 C25 C 0.582263600 0.722952200 0.547263710 C26 C 0.548238120 0.723223110 0.303806650 C27 C 0.908144760 0.707781180 0.885320150 C28 C 0.535722030 0.588213380 1.147938590 C29 C 0.533791570 0.747612090 0.374330190 N1 N 0.876335440 0.667457990 0.755229380 N2 N 0.579853500 0.572278810 0.964261480 N3 N 0.578317130 0.699169690 0.348423180 H1 H 0.687578410 0.628936810 0.633001580 H2 H 0.885336060 0.649896040 0.698257390 H3 H 0.637889770 0.588829740 0.768654170 H4 H 0.589623630 0.554963090 0.906750920 H5 H 0.589709690 0.674506540 1.052720350 H6 H 0.790887050 0.637941270 0.660807250 H7 H 0.642422250 0.712046030 0.902683740 H8 H 0.637094850 0.654306770 0.450875450 H9 H 0.746192380 0.724741790 0.942392230 H10 H 0.588899180 0.741472200 0.727714160 H11 H 0.588087490 0.681527320 0.292494660 H12 H 0.509972690 0.766294120 0.336338540 H13 H 0.512200360 0.582477540 1.228454030 H14 H 0.941654960 0.720360030 0.925597010 H15 H 0.539033970 0.541938690 1.079045030 H16 H 0.958201690 0.676516120 0.783454800 H17 H 0.536853490 0.721354000 0.208285190 O1 O 0.842824920 0.738773080 0.986548770 O2 O 0.537373630 0.771276380 0.569592530 O3 O 0.538936230 0.641213980 1.200813890 #END data_TH1_01753 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 10.6889 _cell_length_b 24.0698 _cell_length_c 16.0573 _cell_angle_alpha 90.0 _cell_angle_beta 120.6948 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.658881250 0.631900940 0.341200690 C2 C 0.646228810 0.810840870 0.095143490 C3 C 1.068671570 0.556016040 0.415542980 C4 C 0.626881810 0.736640080 0.298240670 C5 C 0.624659100 0.779007930 0.236857790 C6 C 1.279366960 0.533534280 0.607369000 C7 C 0.831345350 0.592130610 0.299662190 C8 C 1.207443390 0.529782500 0.435866430 C9 C 0.648327920 0.766511890 0.160348980 C10 C 1.043374770 0.569330360 0.491062070 C11 C 0.596348850 0.875624040 0.192686800 C12 C 0.674330020 0.711040070 0.145846600 C13 C 0.546949280 0.591068430 0.268530240 C14 C 0.911368320 0.594191540 0.470949590 C15 C 0.702962610 0.607709240 0.200311070 C16 C 0.676544730 0.669635480 0.205686360 C17 C 0.338694960 0.530837970 0.199731370 C18 C 0.652601660 0.682747360 0.282249270 C19 C 0.432597250 0.568039870 0.273013990 C20 C 0.807318770 0.605287810 0.376172740 C21 C 0.262959520 0.478203670 0.045393030 C22 C 0.960248420 0.567864860 0.319428500 C23 C 0.479067250 0.541589510 0.120495580 C24 C 0.570831510 0.577904660 0.191958720 C25 C 0.361261230 0.517379930 0.123081830 C26 C 0.129771220 0.470730060 0.132105620 C27 C 1.310557090 0.519693140 0.538181740 C28 C 0.618266140 0.866431340 0.117868180 C29 C 0.145370090 0.456043510 0.056470630 N1 N 1.150279930 0.557622130 0.585576560 N2 N 0.599132510 0.833637650 0.250966280 N3 N 0.222680020 0.506944390 0.202090720 H1 H 0.640409150 0.642042540 0.400263730 H2 H 1.131947190 0.567183350 0.639499490 H3 H 0.608491950 0.746724040 0.357082180 H4 H 0.582232690 0.842484560 0.305757980 H5 H 0.692164560 0.702787440 0.086331100 H6 H 0.892921030 0.604300750 0.529757510 H7 H 0.721418340 0.597583910 0.141342040 H8 H 0.414233870 0.578147580 0.331858660 H9 H 0.983058420 0.557106830 0.262938430 H10 H 0.493493880 0.530376990 0.060538390 H11 H 0.206738760 0.516632650 0.257003610 H12 H 0.070055940 0.427278990 0.002257590 H13 H 0.615397090 0.900532630 0.073062650 H14 H 1.413690490 0.500684380 0.557740490 H15 H 0.575407730 0.916623980 0.210663810 H16 H 1.354586830 0.526359670 0.683732540 H17 H 0.043107070 0.454702530 0.141546410 O1 O 1.231576100 0.517873530 0.371030500 O2 O 0.280838330 0.465929950 -0.022020170 O3 O 0.666666480 0.800790160 0.028061580 #END data_TH1_01754 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 +z,+x,+y 3 +y,+z,+x 4 -x,-y,-z 5 -z,-x,-y 6 -y,-z,-x _cell_length_a 19.1259 _cell_length_b 19.1259 _cell_length_c 19.1259 _cell_angle_alpha 109.8682 _cell_angle_beta 109.8682 _cell_angle_gamma 109.8682 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.764714770 0.263679090 0.764844140 C2 C 0.842643830 -0.009501670 0.664165970 C3 C 0.507181550 0.115280290 0.713696910 C4 C 0.869126820 0.206790870 0.801542120 C5 C 0.885754230 0.138918100 0.774746760 C6 C 0.461581820 0.167539120 0.837684220 C7 C 0.615176310 0.140269560 0.672069260 C8 C 0.417214250 0.060970450 0.691620200 C9 C 0.825811280 0.062505790 0.693128160 C10 C 0.568361040 0.191485910 0.795236640 C11 C 0.979372550 0.081751530 0.804283470 C12 C 0.748844320 0.054668500 0.638443380 C13 C 0.748187260 0.280718540 0.690019610 C14 C 0.653491830 0.242498810 0.815467730 C15 C 0.652863450 0.123104680 0.613670360 C16 C 0.732505660 0.120843840 0.664488860 C17 C 0.763768480 0.364877940 0.621549370 C18 C 0.793246940 0.197241020 0.746615310 C19 C 0.786255230 0.360303310 0.697461540 C20 C 0.675983700 0.216653520 0.754192470 C21 C 0.679131160 0.293361610 0.458833190 C22 C 0.532115690 0.090562910 0.652435910 C23 C 0.665555180 0.208956740 0.533840200 C24 C 0.687420640 0.204368490 0.607860530 C25 C 0.703351010 0.289340800 0.539338830 C26 C 0.780357880 0.450414410 0.554334730 C27 C 0.399670930 0.093604700 0.760556580 C28 C 0.924494890 0.006649590 0.726703780 C29 C 0.722775940 0.380312360 0.473366630 N1 N 0.543634360 0.215643610 0.855392500 N2 N 0.961431630 0.146436690 0.828430640 N3 N 0.800850990 0.443894450 0.626759440 H1 H 0.811600680 0.322605540 0.828217260 H2 H 0.587514850 0.270195870 0.913695410 H3 H 0.915810070 0.265495820 0.864662270 H4 H 1.004228770 0.201166640 0.886804780 H5 H 0.704019580 -0.004966010 0.576034110 H6 H 0.700215600 0.301198960 0.878583870 H7 H 0.606045470 0.064264280 0.550396030 H8 H 0.832950460 0.418986840 0.760596140 H9 H 0.483507500 0.031562310 0.590265160 H10 H 0.619274650 0.152016590 0.469604330 H11 H 0.844065250 0.497860700 0.685650530 H12 H 0.707915520 0.387588970 0.417336900 H13 H 0.940534050 -0.043314150 0.709483240 H14 H 0.335334360 0.056967690 0.748513330 H15 H 1.040459770 0.094916550 0.851562170 H16 H 0.449759360 0.192790130 0.889660820 H17 H 0.813417130 0.515505240 0.566407250 O1 O 0.362940960 -0.005701740 0.620896220 O2 O 0.626572140 0.228243880 0.386559710 O3 O 0.791178320 -0.076642990 0.593264060 #END data_TH1_01755 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,+y,1/2-z 4 1/2-x,1/2-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,-y,1/2+z 8 1/2+x,1/2+y,1/2-z _cell_length_a 38.318 _cell_length_b 14.2008 _cell_length_c 12.6913 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.117877270 0.246478400 0.708260380 C2 C 0.256475290 0.304789930 0.536649300 C3 C 0.070079960 0.099688070 0.448007510 C4 C 0.184905330 0.232519560 0.729368810 C5 C 0.218157310 0.247807920 0.684969640 C6 C 0.034468080 -0.069438840 0.477475290 C7 C 0.102997590 0.229100800 0.521319510 C8 C 0.054234480 0.052943440 0.354712420 C9 C 0.221547470 0.288322700 0.584274750 C10 C 0.067278400 0.059903210 0.549229980 C11 C 0.280622430 0.237058210 0.698900890 C12 C 0.191244690 0.313446620 0.528294690 C13 C 0.101718960 0.344650330 0.701774180 C14 C 0.082401830 0.104848870 0.637144110 C15 C 0.123432590 0.321467480 0.521999360 C16 C 0.158769410 0.298573760 0.571502030 C17 C 0.071950420 0.482796220 0.763663130 C18 C 0.155730380 0.257834900 0.672698510 C19 C 0.085576580 0.392169420 0.782833040 C20 C 0.099990950 0.188398710 0.622542720 C21 C 0.060504130 0.619743210 0.642120290 C22 C 0.088219030 0.185135800 0.435605750 C23 C 0.091414600 0.473899510 0.582030260 C24 C 0.104727510 0.385439160 0.600594090 C25 C 0.074773510 0.524218070 0.663272060 C26 C 0.042083940 0.620458390 0.827298170 C27 C 0.036202930 -0.034972810 0.378103450 C28 C 0.285701780 0.275684240 0.602535260 C29 C 0.043926110 0.664279210 0.732671160 N1 N 0.049412790 -0.024194120 0.561188570 N2 N 0.248024970 0.223134860 0.739862100 N3 N 0.055557010 0.532479030 0.843457860 H1 H 0.115548570 0.215039260 0.786338200 H2 H 0.047439840 -0.052534440 0.633687730 H3 H 0.182574020 0.201203030 0.807136450 H4 H 0.245537760 0.194150620 0.811896830 H5 H 0.194737580 0.344474480 0.450971750 H6 H 0.080088970 0.073559050 0.714930300 H7 H 0.125757890 0.352852060 0.444036100 H8 H 0.083259310 0.360830940 0.860593420 H9 H 0.089910250 0.213934650 0.356669350 H10 H 0.093163600 0.507728460 0.505644990 H11 H 0.053565920 0.502704500 0.915229190 H12 H 0.033012580 0.733911900 0.722374540 H13 H 0.311824760 0.285786890 0.572302970 H14 H 0.024111500 -0.072432680 0.313506140 H15 H 0.302007910 0.215020160 0.748973720 H16 H 0.021190080 -0.134624640 0.496373340 H17 H 0.029872730 0.652425180 0.895457180 O1 O 0.056399080 0.086494860 0.265816490 O2 O 0.062695440 0.657053940 0.555126770 O3 O 0.259976390 0.339997370 0.448951570 #END data_TH1_01756 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,+y,1/2-z 4 1/2-x,1/2-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,-y,1/2+z 8 1/2+x,1/2+y,1/2-z _cell_length_a 11.5682 _cell_length_b 18.2273 _cell_length_c 27.0265 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.289679690 0.502710990 0.645006790 C2 C 0.457015410 0.706437180 0.496554580 C3 C -0.049599650 0.457712250 0.586130960 C4 C 0.449574720 0.541208150 0.583160410 C5 C 0.487272290 0.591940950 0.547233320 C6 C -0.128232290 0.314441250 0.573147270 C7 C 0.101474870 0.540731520 0.612028320 C8 C -0.167540460 0.446267790 0.565655290 C9 C 0.418166650 0.652572510 0.534384320 C10 C 0.021321650 0.397836630 0.598777480 C11 C 0.631918000 0.631086550 0.489028200 C12 C 0.310654720 0.661949530 0.557909530 C13 C 0.264522880 0.552734700 0.689061260 C14 C 0.133011790 0.409332530 0.618172900 C15 C 0.160313150 0.614316670 0.621917670 C16 C 0.273719630 0.612488340 0.592981310 C17 C 0.272223630 0.594362680 0.773297560 C18 C 0.343960630 0.551837590 0.605545980 C19 C 0.303479460 0.542856180 0.736744160 C20 C 0.171813360 0.480121000 0.624580300 C21 C 0.168762160 0.709674570 0.799556910 C22 C -0.007514620 0.529406680 0.593104750 C23 C 0.163822870 0.663603670 0.712267910 C24 C 0.194237200 0.613386580 0.676544000 C25 C 0.202282090 0.655001380 0.761323690 C26 C 0.281071730 0.635043570 0.857860970 C27 C -0.200753350 0.369553590 0.560247570 C28 C 0.569722560 0.690499190 0.474983690 C29 C 0.214110550 0.694506010 0.848818450 N1 N -0.020329620 0.327345010 0.591871440 N2 N 0.593021400 0.582846800 0.524011090 N3 N 0.309932570 0.586036070 0.821605710 H1 H 0.343907480 0.455924560 0.654683910 H2 H 0.030563110 0.284583270 0.600946300 H3 H 0.503561140 0.494596640 0.592809360 H4 H 0.642324000 0.539421910 0.533260170 H5 H 0.259496850 0.709173530 0.547191720 H6 H 0.187057380 0.362746430 0.627817130 H7 H 0.106163640 0.661029210 0.612252120 H8 H 0.357486840 0.496244700 0.746371650 H9 H -0.064228120 0.574319610 0.583008680 H10 H 0.110098960 0.710855790 0.704245750 H11 H 0.359968950 0.542606170 0.830090700 H12 H 0.192774450 0.732281350 0.878297150 H13 H 0.602859960 0.727659150 0.447195300 H14 H -0.285614470 0.357564660 0.545526750 H15 H 0.715802930 0.618358600 0.473426680 H16 H -0.151384540 0.257129380 0.569396920 H17 H 0.315544720 0.622875500 0.894209420 O1 O -0.230676710 0.497751610 0.554391850 O2 O 0.107821190 0.762894690 0.789857760 O3 O 0.398001860 0.759636500 0.484830990 #END data_TH1_01757 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,-y,1/2-z 3 -x,1/2+y,1/2-z 4 1/2-x,1/2-y,+z 5 -x,-y,-z 6 1/2-x,+y,1/2+z 7 +x,1/2-y,1/2+z 8 1/2+x,1/2+y,-z _cell_length_a 17.9412 _cell_length_b 22.9623 _cell_length_c 20.5553 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.379212470 0.809130410 0.037391040 C2 C 0.098179780 0.933015640 0.020584130 C3 C 0.363245160 0.743120140 0.233378920 C4 C 0.256006550 0.829170150 -0.024333760 C5 C 0.188185870 0.860123470 -0.026703860 C6 C 0.387471960 0.625845880 0.261313860 C7 C 0.357106860 0.820859790 0.154402260 C8 C 0.356828710 0.723399370 0.302057480 C9 C 0.169536860 0.900119120 0.022565490 C10 C 0.381140070 0.703733120 0.183291750 C11 C 0.072647620 0.880960220 -0.081264780 C12 C 0.219571590 0.908849670 0.074378050 C13 C 0.435942030 0.858438140 0.043519710 C14 C 0.387089780 0.722916050 0.118337070 C15 C 0.346056090 0.882805950 0.129071450 C16 C 0.285787980 0.878676200 0.076772890 C17 C 0.545768970 0.913708230 0.018082720 C18 C 0.303841420 0.838639990 0.026978140 C19 C 0.498940320 0.865576940 0.006091200 C20 C 0.375117300 0.780855480 0.104564130 C21 C 0.577466150 1.004830010 0.080620510 C22 C 0.351326810 0.802059270 0.217771530 C23 C 0.463731060 0.945438400 0.104956020 C24 C 0.417963400 0.898486090 0.093323700 C25 C 0.528505280 0.953909430 0.067526990 C26 C 0.656054990 0.968391010 -0.008200580 C27 C 0.370461050 0.661428500 0.311725460 C28 C 0.051357360 0.920006930 -0.035506090 C29 C 0.642678800 1.008620110 0.038552630 N1 N 0.392835480 0.645757050 0.198799940 N2 N 0.138827820 0.851612860 -0.077623840 N3 N 0.609554900 0.922153870 -0.018668450 H1 H 0.393109730 0.778243960 -0.001039550 H2 H 0.405634890 0.617650480 0.162884350 H3 H 0.269869890 0.798399610 -0.062602350 H4 H 0.152283450 0.822971550 -0.112822350 H5 H 0.203578440 0.939928860 0.111537800 H6 H 0.400931070 0.692166440 0.080041350 H7 H 0.332176770 0.913642270 0.167446500 H8 H 0.512769590 0.834801530 -0.032181890 H9 H 0.337643800 0.831278260 0.257433270 H10 H 0.452002280 0.977155890 0.142650680 H11 H 0.621800080 0.893334220 -0.054021660 H12 H 0.680541150 1.044718200 0.045644220 H13 H -0.001363120 0.942529200 -0.039758500 H14 H 0.366623880 0.644355070 0.360649160 H15 H 0.038618210 0.870735660 -0.123267430 H16 H 0.397781490 0.579702640 0.267548300 H17 H 0.704197000 0.970483220 -0.039914330 O1 O 0.341260420 0.757062460 0.346411570 O2 O 0.563387880 1.040353350 0.123519460 O3 O 0.080898830 0.968059870 0.063081250 #END data_TH1_01758 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,+y,1/2-z 4 1/2-x,1/2-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,-y,1/2+z 8 1/2+x,1/2+y,1/2-z _cell_length_a 23.7756 _cell_length_b 22.7078 _cell_length_c 10.4498 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.182553870 0.337033290 0.551101140 C2 C 0.150221090 0.380287110 1.093098740 C3 C 0.148595120 0.150503560 0.538943760 C4 C 0.135484640 0.397746790 0.731520580 C5 C 0.128697160 0.406888960 0.864084770 C6 C 0.072822840 0.102852100 0.363689980 C7 C 0.195905310 0.235655890 0.626120490 C8 C 0.138945610 0.085805150 0.540146920 C9 C 0.157047730 0.371060570 0.953075310 C10 C 0.120275840 0.187187550 0.451562900 C11 C 0.086529010 0.461262340 1.036707540 C12 C 0.192352530 0.325862320 0.907954960 C13 C 0.246425580 0.340082810 0.536652810 C14 C 0.129756850 0.248481480 0.451263640 C15 C 0.235423830 0.270195230 0.713605430 C16 C 0.199025810 0.316873700 0.778607420 C17 C 0.334717640 0.371450020 0.448286600 C18 C 0.170314710 0.353171050 0.690257350 C19 C 0.275451940 0.373672640 0.449039510 C20 C 0.167194230 0.271998610 0.537859500 C21 C 0.426355300 0.332779060 0.535775450 C22 C 0.186600770 0.175841200 0.626269760 C23 C 0.333024610 0.301666820 0.624046310 C24 C 0.275180170 0.303778250 0.624916510 C25 C 0.363864970 0.335482670 0.535664070 C26 C 0.422661100 0.403449450 0.358326150 C27 C 0.098657120 0.065137690 0.445102930 C28 C 0.112547280 0.428415770 1.127265050 C29 C 0.453236700 0.369814930 0.439677470 N1 N 0.082897560 0.162125910 0.365742150 N2 N 0.093971280 0.451324940 0.908772570 N3 N 0.365180110 0.404674890 0.361411500 H1 H 0.160388890 0.365049870 0.482980340 H2 H 0.062681060 0.188457200 0.303302460 H3 H 0.113413130 0.425642120 0.663634650 H4 H 0.073724310 0.476905900 0.844926990 H5 H 0.213576320 0.299046430 0.978901260 H6 H 0.107688270 0.276405320 0.383427960 H7 H 0.257551620 0.242218120 0.781623800 H8 H 0.253360950 0.401571630 0.381193450 H9 H 0.207731600 0.146408120 0.692289520 H10 H 0.356704850 0.274427470 0.690033280 H11 H 0.344237690 0.430379150 0.298976520 H12 H 0.498677030 0.369793050 0.434837480 H13 H 0.105797390 0.437369760 1.227753030 H14 H 0.089789560 0.018458640 0.441106810 H15 H 0.058407460 0.497193630 1.060249490 H16 H 0.042777970 0.088317500 0.292457140 H17 H 0.441884440 0.431240190 0.286322300 O1 O 0.163214960 0.053083030 0.615598640 O2 O 0.452539550 0.301681320 0.611156660 O3 O 0.174560680 0.349507570 1.172204900 #END data_TH1_01759 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 14.2397 _cell_length_b 29.7908 _cell_length_c 11.2009 _cell_angle_alpha 90.0 _cell_angle_beta 140.7576 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.142933070 0.111927440 0.355064840 C2 C 0.156426690 0.200782570 0.828912650 C3 C 0.225758680 -0.024467660 0.547477830 C4 C 0.018530720 0.165313730 0.385202720 C5 C 0.025816160 0.186306340 0.505047440 C6 C 0.044219740 -0.094894990 0.294356420 C7 C 0.284042720 0.054668660 0.602956040 C8 C 0.260908900 -0.070652800 0.623762370 C9 C 0.147520900 0.178828570 0.701129970 C10 C 0.103747600 -0.016201210 0.351992250 C11 C -0.082978810 0.235465130 0.544042360 C12 C 0.262174360 0.150049490 0.776290330 C13 C 0.290351880 0.126079200 0.444279510 C14 C 0.071464720 0.027729890 0.281217750 C15 C 0.369088270 0.097544730 0.717005970 C16 C 0.255248490 0.129530520 0.659536570 C17 C 0.453348830 0.155844970 0.454721200 C18 C 0.132409370 0.137329200 0.462871760 C19 C 0.308989320 0.144621230 0.351014860 C20 C 0.161184340 0.062509250 0.406324160 C21 C 0.729461970 0.159946400 0.761450330 C22 C 0.315386330 0.011768960 0.671777470 C23 C 0.554094460 0.129252070 0.741924890 C24 C 0.413281310 0.118274440 0.640934830 C25 C 0.576707480 0.148247500 0.650606290 C26 C 0.614557220 0.185772610 0.461936230 C27 C 0.159746490 -0.105134070 0.480548060 C28 C 0.030816050 0.229712900 0.733625590 C29 C 0.737811030 0.179342790 0.650402750 N1 N 0.015742390 -0.051929150 0.230015010 N2 N -0.086864550 0.214636630 0.431484100 N3 N 0.475945150 0.174538720 0.365233320 H1 H 0.048126260 0.117955060 0.203339730 H2 H -0.071501810 -0.045937240 0.090193610 H3 H -0.075886120 0.171307420 0.234064710 H4 H -0.173846040 0.219936940 0.291140270 H5 H 0.354317910 0.144984620 0.927785070 H6 H -0.022958570 0.033749840 0.130099200 H7 H 0.463745610 0.091523510 0.868500070 H8 H 0.214531950 0.150618060 0.199881810 H9 H 0.408472980 0.004291790 0.821448060 H10 H 0.651336010 0.123823160 0.892819080 H11 H 0.387518880 0.179945230 0.225061830 H12 H 0.845961670 0.188577380 0.722895300 H13 H 0.030662300 0.246662430 0.818864830 H14 H 0.179356240 -0.139463570 0.527028750 H15 H -0.177216620 0.256824190 0.470771050 H16 H -0.032094600 -0.120052100 0.185927780 H17 H 0.618567910 0.200134790 0.377102680 O1 O 0.366760090 -0.078545940 0.793725330 O2 O 0.838443980 0.153570150 0.932315430 O3 O 0.261580340 0.194679890 1.000229270 #END data_TH1_01760 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,1/2+y,1/2-z 4 1/2-x,-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,1/2-y,1/2+z 8 1/2+x,+y,1/2-z _cell_length_a 11.8902 _cell_length_b 35.0719 _cell_length_c 13.0292 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.632184820 0.881328000 0.670079060 C2 C 0.449073280 0.729227080 0.619346290 C3 C 0.330421610 0.947789800 0.627908630 C4 C 0.609920610 0.812362850 0.738178400 C5 C 0.563929020 0.775729850 0.723142700 C6 C 0.267195690 1.003793660 0.768326010 C7 C 0.461599130 0.898944530 0.575482650 C8 C 0.225331570 0.969614550 0.608494040 C9 C 0.498007270 0.767750830 0.636026460 C10 C 0.396990870 0.955069520 0.715058090 C11 C 0.539483630 0.711213450 0.781555970 C12 C 0.478506530 0.796879710 0.563911350 C13 C 0.696103590 0.887548440 0.569758980 C14 C 0.496493050 0.934203320 0.732693630 C15 C 0.510619830 0.867316290 0.508418490 C16 C 0.523322580 0.832650680 0.578461880 C17 C 0.852799000 0.903672540 0.461882460 C18 C 0.589381360 0.840284860 0.666276310 C19 C 0.806175970 0.899282830 0.560681950 C20 C 0.527689360 0.906540590 0.663300650 C21 C 0.836247890 0.900719440 0.269172830 C22 C 0.364512590 0.919339710 0.558392660 C23 C 0.675752030 0.884238700 0.385522260 C24 C 0.630105640 0.879940820 0.481889220 C25 C 0.787993650 0.896190240 0.373755980 C26 C 1.010794400 0.919952170 0.355298590 C27 C 0.199436700 0.998218910 0.686121840 C28 C 0.475419410 0.701663880 0.699534170 C29 C 0.953117630 0.913236280 0.267497320 N1 N 0.363224490 0.983083950 0.783334500 N2 N 0.582953400 0.747009440 0.793991580 N3 N 0.963229170 0.915433860 0.450064830 H1 H 0.683139990 0.887202040 0.737849010 H2 H 0.410985370 0.988245590 0.845640450 H3 H 0.660677610 0.818226250 0.805673210 H4 H 0.630141530 0.752782700 0.856272050 H5 H 0.427404600 0.789826250 0.497679880 H6 H 0.547274570 0.940044390 0.800187220 H7 H 0.459734090 0.861451790 0.440755400 H8 H 0.856905890 0.905133880 0.628201480 H9 H 0.311433170 0.914426140 0.492055660 H10 H 0.628093660 0.878711470 0.316175630 H11 H 1.009444810 0.920772210 0.513227580 H12 H 0.993108890 0.917074510 0.193659730 H13 H 0.442231750 0.673092630 0.691880520 H14 H 0.123999260 1.015067290 0.676402440 H15 H 0.559956410 0.691125720 0.841876640 H16 H 0.249338890 1.024905670 0.826775490 H17 H 1.097653720 0.929263450 0.355580080 O1 O 0.166135550 0.963684780 0.532978580 O2 O 0.781107520 0.894348390 0.191394880 O3 O 0.391346940 0.721709660 0.543907630 #END data_TH1_01761 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 22.4918 _cell_length_b 11.4218 _cell_length_c 22.0834 _cell_angle_alpha 90.0 _cell_angle_beta 146.9414 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.729211070 0.687274130 0.777213260 C2 C 0.301478570 0.785027730 0.511781910 C3 C 0.893371350 0.567452030 1.078586130 C4 C 0.519774100 0.660836470 0.593178570 C5 C 0.417234170 0.686563870 0.531223950 C6 C 1.009098840 0.357458480 1.179001300 C7 C 0.783437120 0.707194760 0.929895770 C8 C 0.947998150 0.531571890 1.182388830 C9 C 0.409162120 0.757293960 0.576331490 C10 C 0.899561940 0.497456300 1.031528480 C11 C 0.222199080 0.665910270 0.362797020 C12 C 0.504996970 0.802136220 0.684362880 C13 C 0.776518460 0.809581930 0.807964100 C14 C 0.847456700 0.532347160 0.933079240 C15 C 0.716510720 0.818216630 0.862497320 C16 C 0.605145740 0.777114120 0.744953760 C17 C 0.862280950 0.966997740 0.827084380 C18 C 0.612110690 0.705977700 0.698671940 C19 C 0.822125800 0.851361520 0.794175490 C20 C 0.790298780 0.636095100 0.883508540 C21 C 0.898006280 1.160892530 0.908351060 C22 C 0.834348170 0.673003670 1.025990120 C23 C 0.808874750 0.993619200 0.886373840 C24 C 0.769646230 0.880778010 0.854307450 C25 C 0.855935250 1.038810510 0.873340920 C26 C 0.948298070 1.123456830 0.845490500 C27 C 1.006346020 0.420648440 1.228527970 C28 C 0.208754850 0.733286330 0.401235920 C29 C 0.944708110 1.197032930 0.890483570 N1 N 0.957703050 0.393626690 1.083474920 N2 N 0.322783310 0.642536180 0.424899320 N3 N 0.908646320 1.011705420 0.814370090 H1 H 0.734535020 0.632379100 0.741464190 H2 H 0.962026790 0.343679850 1.049659850 H3 H 0.525113940 0.606157600 0.557602540 H4 H 0.328751180 0.591940950 0.392791060 H5 H 0.496026130 0.856283000 0.716709660 H6 H 0.852737340 0.477695550 0.897440290 H7 H 0.711194840 0.873020830 0.898195230 H8 H 0.827422900 0.796656390 0.758570830 H9 H 0.831136110 0.724908740 1.064304410 H10 H 0.805212330 1.051108960 0.922250320 H11 H 0.913103680 0.960166490 0.781254660 H12 H 0.976774920 1.284964760 0.914274700 H13 H 0.128084510 0.750175510 0.350082370 H14 H 1.047837410 0.389673780 1.304077400 H15 H 0.154305070 0.626747590 0.280910450 H16 H 1.052015460 0.274874310 1.212046910 H17 H 0.982670410 1.148742750 0.831586270 O1 O 0.943531560 0.591371750 1.224693540 O2 O 0.893254660 1.224868260 0.948879000 O3 O 0.292739910 0.846493300 0.549658660 #END data_TH1_01762 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,1/2+z 3 1/2-x,+y,1/2+z 4 1/2+x,-y,+z _cell_length_a 13.8461 _cell_length_b 15.0472 _cell_length_c 20.4483 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.766558990 0.499954360 0.718985130 C2 C 0.964498430 0.499959320 0.469036950 C3 C 0.911192230 0.719977720 0.812257830 C4 C 0.757858690 0.499953080 0.592465280 C5 C 0.808581040 0.499961560 0.532673080 C6 C 0.807778630 0.857519290 0.870874530 C7 C 0.911714770 0.580978640 0.753178780 C8 C 0.965791790 0.793712400 0.843522380 C9 C 0.910224700 0.499957250 0.531788710 C10 C 0.809545150 0.719130380 0.812052240 C11 C 0.806203520 0.500017110 0.415074500 C12 C 0.960742970 0.499953280 0.591503860 C13 C 0.809638410 0.418975730 0.753327890 C14 C 0.758513710 0.648864310 0.782268520 C15 C 0.954437090 0.499956000 0.718687460 C16 C 0.911358840 0.499948700 0.649907660 C17 C 0.809553500 0.280796300 0.812084280 C18 C 0.809280500 0.499946630 0.650108350 C19 C 0.758519910 0.351052980 0.782289360 C20 C 0.809636730 0.580933420 0.753319470 C21 C 0.965800520 0.206214810 0.843550610 C22 C 0.961400980 0.649612350 0.782274140 C23 C 0.961405110 0.350303510 0.782285870 C24 C 0.911717380 0.418931270 0.753185480 C25 C 0.911200240 0.279946170 0.812283510 C26 C 0.807789310 0.142431630 0.870937860 C27 C 0.905415550 0.862366920 0.872789020 C28 C 0.903819140 0.500011900 0.410795930 C29 C 0.905426160 0.137582140 0.872845600 N1 N 0.760332900 0.788470640 0.841596120 N2 N 0.759062400 0.499986800 0.473829750 N3 N 0.760341560 0.211471680 0.841649010 H1 H 0.687801270 0.499957840 0.719109710 H2 H 0.687602120 0.787728210 0.841392290 H3 H 0.679410300 0.499959330 0.592611400 H4 H 0.686334920 0.499994970 0.474578080 H5 H 1.038955220 0.499959750 0.589160300 H6 H 0.680065110 0.648839870 0.782380550 H7 H 1.033075710 0.499959780 0.718562710 H8 H 0.680071430 0.351079640 0.782408670 H9 H 1.039624770 0.652220630 0.783266990 H10 H 1.039629030 0.347697680 0.783274950 H11 H 0.687610740 0.212216180 0.841449360 H12 H 0.940847510 0.082088910 0.896398880 H13 H 0.938993690 0.500040430 0.363569880 H14 H 0.940834340 0.917875480 0.896324360 H15 H 0.759940370 0.500043870 0.372358210 H16 H 0.761737480 0.907876010 0.892344360 H17 H 0.761749890 0.092089380 0.892427270 O1 O 1.054412370 0.795670240 0.844199760 O2 O 1.054421070 0.204278430 0.844256080 O3 O 1.053110400 0.499984470 0.467239380 #END data_TH1_01763 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 55.0236 _cell_length_b 10.5589 _cell_length_c 19.206 _cell_angle_alpha 90.0 _cell_angle_beta 31.0135 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.391957970 1.325139190 0.852244140 C2 C 0.392741660 1.523354810 1.131928790 C3 C 0.310988660 0.984177030 1.083078880 C4 C 0.377376340 1.512464830 0.972396230 C5 C 0.378023970 1.557185200 1.039974700 C6 C 0.233741500 0.925431510 1.188962900 C7 C 0.374766040 1.126388900 0.955470050 C8 C 0.284698020 0.865006580 1.161635610 C9 C 0.391915380 1.477249470 1.060809800 C10 C 0.297410090 1.066027220 1.062161820 C11 C 0.365227390 1.726717240 1.152852660 C12 C 0.405184680 1.351760690 1.013221280 C13 C 0.442272800 1.275788120 0.720081970 C14 C 0.322602540 1.178778710 0.987487420 C15 C 0.417771460 1.175475890 0.889480670 C16 C 0.404572310 1.307949060 0.947248490 C17 C 0.518020700 1.250147080 0.479942430 C18 C 0.390551990 1.389209390 0.926977950 C19 C 0.472488970 1.303873650 0.591919060 C20 C 0.360761110 1.207752690 0.935200070 C21 C 0.580379750 1.111804730 0.381302760 C22 C 0.350137230 1.016379290 1.028374850 C23 C 0.500776080 1.142118060 0.630825890 C24 C 0.456322790 1.194463730 0.740234710 C25 C 0.532452860 1.169019430 0.498611010 C26 C 0.593641110 1.225786800 0.239133000 C27 C 0.244935920 0.842667730 1.212758460 C28 C 0.378206040 1.654838710 1.176163740 C29 C 0.609715220 1.147107100 0.250055430 N1 N 0.258867990 1.034086630 1.116123910 N2 N 0.364973710 1.680623540 1.086948280 N3 N 0.549268530 1.276438510 0.349711440 H1 H 0.381134950 1.387875970 0.836640440 H2 H 0.249214720 1.092790370 1.101031100 H3 H 0.366596770 1.574922630 0.956836320 H4 H 0.355043870 1.737651800 1.071935940 H5 H 0.415692910 1.292619010 1.030868220 H6 H 0.311834770 1.241298160 0.971919540 H7 H 0.428574430 1.112831440 0.905070720 H8 H 0.461696270 1.366361150 0.576412070 H9 H 0.359690560 0.951378580 1.046266140 H10 H 0.512953210 1.079313420 0.641795500 H11 H 0.538867350 1.334511550 0.336589510 H12 H 0.645008670 1.108547840 0.160629170 H13 H 0.378034160 1.694055950 1.228607440 H14 H 0.224361830 0.757497150 1.270780240 H15 H 0.354330400 1.824562550 1.184934830 H16 H 0.204335520 0.910444800 1.226111880 H17 H 0.614917520 1.253080860 0.142516250 O1 O 0.295975600 0.792423440 1.181011450 O2 O 0.593620180 1.040817740 0.395479260 O3 O 0.404728890 1.455119030 1.151119860 #END data_TH1_01764 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,+y,1/2-z 4 1/2-x,1/2-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,-y,1/2+z 8 1/2+x,1/2+y,1/2-z _cell_length_a 34.4345 _cell_length_b 12.1843 _cell_length_c 13.2188 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.375761220 0.660003070 0.488534620 C2 C 0.419453100 0.929039400 0.144974840 C3 C 0.456287560 0.391925570 0.450618910 C4 C 0.395722100 0.849801080 0.417276820 C5 C 0.406243750 0.912497500 0.331914110 C6 C 0.502743620 0.319322480 0.609819780 C7 C 0.407257320 0.516264060 0.387852480 C8 C 0.483393860 0.299058840 0.432138650 C9 C 0.408392950 0.863750250 0.235545030 C10 C 0.453953660 0.442505320 0.546152470 C11 C 0.424933880 1.086085800 0.260309390 C12 C 0.399887770 0.751318830 0.225427180 C13 C 0.337100800 0.610556480 0.454831100 C14 C 0.428140660 0.530496450 0.562827410 C15 C 0.379525090 0.567935620 0.311247450 C16 C 0.389615160 0.689998270 0.308657140 C17 C 0.269651660 0.562189970 0.466790390 C18 C 0.387563480 0.739963750 0.405005460 C19 C 0.302923020 0.611813250 0.508906420 C20 C 0.405197040 0.566329170 0.484155010 C21 C 0.236376840 0.459494540 0.325763000 C22 C 0.432466930 0.430390490 0.371717700 C23 C 0.306621080 0.512130740 0.317521770 C24 C 0.339123670 0.560517940 0.358510380 C25 C 0.271272850 0.512083380 0.370945770 C26 C 0.202075950 0.514558350 0.480360090 C27 C 0.506408170 0.267118680 0.519863970 C28 C 0.427543180 1.044298900 0.165605440 C29 C 0.201664430 0.465013380 0.388644120 N1 N 0.477432970 0.404474650 0.623652510 N2 N 0.414638890 1.023152580 0.341641100 N3 N 0.234826170 0.562006420 0.519193530 H1 H 0.374185210 0.698596520 0.562853290 H2 H 0.475714810 0.440786000 0.691948650 H3 H 0.394149930 0.888209910 0.491317930 H4 H 0.413084860 1.057861120 0.410668030 H5 H 0.401810290 0.716244890 0.150230870 H6 H 0.426561020 0.568963740 0.636841730 H7 H 0.381101830 0.529399050 0.237042260 H8 H 0.301363710 0.650255830 0.582934490 H9 H 0.434952670 0.389708020 0.299077040 H10 H 0.306915150 0.472878010 0.243934460 H11 H 0.233732510 0.597905440 0.587761580 H12 H 0.175284820 0.428196150 0.359998180 H13 H 0.435766060 1.096219410 0.102794270 H14 H 0.526701940 0.200007690 0.511309550 H15 H 0.430827730 1.171490770 0.277096220 H16 H 0.519588890 0.296754910 0.675822260 H17 H 0.176579370 0.519468240 0.528138500 O1 O 0.485861950 0.253897670 0.349381710 O2 O 0.237203140 0.415355920 0.242318580 O3 O 0.421502280 0.888039380 0.060321690 #END data_TH1_01765 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,+y,1/2-z 4 1/2-x,1/2-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,-y,1/2+z 8 1/2+x,1/2+y,1/2-z _cell_length_a 11.6818 _cell_length_b 22.3742 _cell_length_c 18.4329 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.797739590 0.605414950 0.844653060 C2 C 0.310921620 0.608373030 0.906236580 C3 C 0.929378570 0.652467400 1.055717160 C4 C 0.600777690 0.552463670 0.839212650 C5 C 0.482792130 0.554855150 0.855083420 C6 C 1.100195290 0.585081800 1.122499510 C7 C 0.804233660 0.668632140 0.953269850 C8 C 0.970720420 0.671303360 1.128510380 C9 C 0.435221330 0.605340870 0.889235340 C10 C 0.975029590 0.601797760 1.020920860 C11 C 0.297138160 0.508476670 0.851987510 C12 C 0.507103110 0.653541280 0.907403470 C13 C 0.814596940 0.662634710 0.800716420 C14 C 0.935194510 0.584351600 0.951888270 C15 C 0.711935010 0.699243670 0.907813030 C16 C 0.622276920 0.651284510 0.891957870 C17 C 0.877033660 0.723533340 0.701004940 C18 C 0.668958050 0.600320570 0.857641570 C19 C 0.868612750 0.667060650 0.734532330 C20 C 0.850809720 0.617657280 0.918920970 C21 C 0.839354570 0.834458240 0.699727110 C22 C 0.843221500 0.685594510 1.020645110 C23 C 0.776291270 0.768714870 0.802195340 C24 C 0.767997660 0.713634260 0.835000150 C25 C 0.830993010 0.774671730 0.734562120 C26 C 0.940345960 0.783681080 0.600595630 C27 C 1.059974120 0.633291910 1.158901190 C28 C 0.246006660 0.555644660 0.884717090 C29 C 0.897945150 0.834581300 0.629919670 N1 N 1.059806360 0.569284640 1.055571010 N2 N 0.411845570 0.507483600 0.837284200 N3 N 0.930827930 0.729533630 0.634450670 H1 H 0.833709110 0.566081090 0.818179700 H2 H 1.092350150 0.533045370 1.030572970 H3 H 0.636641540 0.513292000 0.812845730 H4 H 0.446067780 0.471403330 0.812854040 H5 H 0.467859790 0.691747210 0.933656610 H6 H 0.970997440 0.545175250 0.925498200 H7 H 0.676020940 0.738515880 0.934251660 H8 H 0.904438670 0.627872970 0.708179750 H9 H 0.809853130 0.724365380 1.048867390 H10 H 0.741750600 0.808932240 0.826612050 H11 H 0.963711000 0.692883070 0.610537950 H12 H 0.906847430 0.876750240 0.601794560 H13 H 0.155042270 0.555083450 0.895625040 H14 H 1.093677050 0.644629060 1.211789800 H15 H 0.250323020 0.468927530 0.835604410 H16 H 1.166464090 0.556324200 1.144200120 H17 H 0.984121590 0.782894520 0.548801790 O1 O 0.931983480 0.715332300 1.159747040 O2 O 0.799791240 0.879579340 0.728122120 O3 O 0.267826080 0.651983630 0.936010600 #END data_TH1_01766 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,+y,1/2-z 4 1/2-x,1/2-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,-y,1/2+z 8 1/2+x,1/2+y,1/2-z _cell_length_a 10.3928 _cell_length_b 20.6554 _cell_length_c 30.3213 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.718120590 0.729933820 0.025132670 C2 C 0.916273800 0.601156550 0.180935970 C3 C 0.453089210 0.863367650 0.086178020 C4 C 0.913600400 0.691797640 0.071302930 C5 C 0.958055400 0.660158800 0.109588000 C6 C 0.456364530 0.995028980 0.066025380 C7 C 0.540432010 0.756193950 0.075262300 C8 C 0.358903550 0.906563710 0.108473420 C9 C 0.870528080 0.634624290 0.140445080 C10 C 0.542238460 0.888015320 0.055532740 C11 C 1.134761190 0.623329420 0.154230600 C12 C 0.737699200 0.641091470 0.132586970 C13 C 0.629511160 0.678770600 0.005103450 C14 C 0.631104730 0.846606160 0.034582400 C15 C 0.554349760 0.683167770 0.081655740 C16 C 0.694136270 0.671958120 0.095239970 C17 C 0.542404970 0.609798730 -0.051229270 C18 C 0.783058750 0.697378820 0.064514410 C19 C 0.631218770 0.657580850 -0.037952930 C20 C 0.629443360 0.781568060 0.044549470 C21 C 0.359150730 0.533666960 -0.034614380 C22 C 0.453764530 0.796681920 0.095676620 C23 C 0.453894660 0.606703700 0.022779480 C24 C 0.540501600 0.653338770 0.035795390 C25 C 0.453266300 0.584071710 -0.020995040 C26 C 0.456622310 0.541157400 -0.108148730 C27 C 0.368180630 0.974460930 0.095781980 C28 C 1.055794760 0.597713940 0.185186820 C29 C 0.368453410 0.514432150 -0.080751200 N1 N 0.541345760 0.953662760 0.046253250 N2 N 1.088715910 0.653734490 0.117415250 N3 N 0.541551080 0.587437680 -0.094287230 H1 H 0.786772950 0.749540540 0.001439530 H2 H 0.605218390 0.971194220 0.024314590 H3 H 0.981950400 0.711336120 0.047695020 H4 H 1.151171350 0.672044830 0.095293250 H5 H 0.672818680 0.620919810 0.156974350 H6 H 0.699505540 0.866114370 0.010980120 H7 H 0.485801730 0.663595200 0.105314960 H8 H 0.699608640 0.677123790 -0.061545550 H9 H 0.383918210 0.779221510 0.119414680 H10 H 0.384056460 0.585932500 0.045249170 H11 H 0.605416760 0.605914300 -0.115865400 H12 H 0.302546380 0.477911260 -0.092712790 H13 H 1.095179050 0.573952510 0.213963580 H14 H 0.302246440 1.008391360 0.110859980 H15 H 1.238628460 0.621233840 0.156817490 H16 H 0.464699310 1.045267600 0.056187840 H17 H 0.464977350 0.527484980 -0.142517600 O1 O 0.280438820 0.886007210 0.135296210 O2 O 0.280646250 0.510647630 -0.008750840 O3 O 0.841492720 0.578587180 0.208239760 #END data_TH1_01767 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,-z _cell_length_a 6.9245 _cell_length_b 20.4105 _cell_length_c 32.4624 _cell_angle_alpha 90.0 _cell_angle_beta 64.746 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.049490720 0.147008070 0.250028980 C2 C 0.437479420 -0.104799790 0.250043130 C3 C 0.567121660 0.239398490 0.137256290 C4 C 0.028145390 0.020323660 0.250039320 C5 C 0.127708460 -0.039937480 0.250038920 C6 C 0.503154300 0.298846860 0.066761700 C7 C 0.423848630 0.180221040 0.208499070 C8 C 0.752847980 0.270323660 0.099463600 C9 C 0.330914240 -0.041548480 0.250040060 C10 C 0.363002070 0.239917700 0.137691720 C11 C 0.119342190 -0.157729740 0.250019400 C12 C 0.433785350 0.017913280 0.250037000 C13 C 0.053696820 0.181111550 0.291528190 C14 C 0.188011790 0.210450270 0.173706550 C15 C 0.425147810 0.145369660 0.250026040 C16 C 0.336858760 0.076773970 0.250035480 C17 C -0.086273980 0.239984860 0.362341960 C18 C 0.132755930 0.077703180 0.250037670 C19 C -0.117232670 0.210494980 0.326337600 C20 C 0.219700300 0.181090130 0.208523380 C21 C 0.150679530 0.270398960 0.400561510 C22 C 0.594454450 0.209008580 0.173320890 C23 C 0.287670620 0.209044300 0.326719430 C24 C 0.257755040 0.180240710 0.291549830 C25 C 0.116104830 0.239459430 0.362776500 C26 C -0.229789330 0.298967540 0.433250690 C27 C 0.703409170 0.300067920 0.064275990 C28 C 0.314387050 -0.162712300 0.250021290 C29 C -0.039474430 0.300182620 0.435734860 N1 N 0.336597320 0.269859980 0.102152510 N2 N 0.026885100 -0.098532970 0.250031010 N3 N -0.254809350 0.269959160 0.397869790 H1 H -0.107978910 0.147694680 0.250028070 H2 H 0.190403840 0.270174650 0.102533850 H3 H -0.128702220 0.021029640 0.250036990 H4 H -0.118502680 -0.097264510 0.250027590 H5 H 0.590105280 0.015007600 0.250032980 H6 H 0.031131280 0.211122110 0.173719960 H7 H 0.582386760 0.144683750 0.250023230 H8 H -0.274060360 0.211174110 0.326324820 H9 H 0.753568420 0.209445010 0.171983160 H10 H 0.441440270 0.209477370 0.328053980 H11 H -0.399478660 0.270277910 0.397489050 H12 H -0.024794780 0.323529850 0.464173460 H13 H 0.383274700 -0.210273870 0.250009840 H14 H 0.831860260 0.323388310 0.035825160 H15 H 0.025533020 -0.200192540 0.250009430 H16 H 0.463380110 0.320679520 0.040952310 H17 H -0.372776230 0.320827890 0.459050460 O1 O 0.932073900 0.270369930 0.098459140 O2 O 0.325914700 0.270473700 0.401552870 O3 O 0.614629900 -0.107232680 0.250029390 #END data_TH1_01768 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,1/2+y,1/2-z 4 1/2-x,-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,1/2-y,1/2+z 8 1/2+x,+y,1/2-z _cell_length_a 22.316 _cell_length_b 29.4087 _cell_length_c 11.3544 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.012597320 0.879268120 0.203188760 C2 C 0.229254860 0.966718760 0.035092220 C3 C -0.001087470 0.940945810 0.546845010 C4 C 0.067561000 0.924622820 0.040219080 C5 C 0.121081870 0.945512060 0.002422730 C6 C -0.107161370 0.981331630 0.623433500 C7 C 0.053795540 0.901116300 0.395271570 C8 C -0.002597300 0.961551560 0.666404190 C9 C 0.172560680 0.944808970 0.074018890 C10 C -0.051891940 0.941665410 0.473413550 C11 C 0.175027130 0.987636400 -0.144940130 C12 C 0.169935840 0.922935670 0.184128330 C13 C 0.033813290 0.831033400 0.230665620 C14 C -0.049955680 0.922015370 0.360206080 C15 C 0.107121880 0.877494360 0.337188910 C16 C 0.117737640 0.902531490 0.221163840 C17 C 0.032970930 0.749408540 0.225109550 C18 C 0.066362310 0.903480770 0.148406180 C19 C 0.007702250 0.791393250 0.191503540 C20 C 0.002456850 0.902068120 0.322415340 C21 C 0.111149790 0.703875670 0.333583230 C22 C 0.051822360 0.920310170 0.505739260 C23 C 0.109773490 0.789034560 0.336175480 C24 C 0.085170620 0.830042870 0.303469560 C25 C 0.084106900 0.747946740 0.297571160 C26 C 0.031275240 0.667684480 0.218367940 C27 C -0.059947470 0.981795190 0.698380610 C28 C 0.226074310 0.988187660 -0.080430410 C29 C 0.080369880 0.663897480 0.287812470 N1 N -0.103896420 0.961998830 0.514106300 N2 N 0.123795910 0.967072750 -0.105879610 N3 N 0.007806240 0.708918620 0.187264130 H1 H -0.027027690 0.880013570 0.147018550 H2 H -0.140195200 0.962474300 0.461416990 H3 H 0.028080750 0.925358690 -0.015701650 H4 H 0.086906910 0.967536720 -0.156961630 H5 H 0.210325550 0.922993970 0.237164920 H6 H -0.089414100 0.922749980 0.304225610 H7 H 0.146685740 0.876753330 0.393277850 H8 H -0.031769440 0.792147660 0.135561120 H9 H 0.090149390 0.920315730 0.564391760 H10 H 0.149111940 0.786754640 0.391869210 H11 H -0.028782450 0.710044750 0.135422460 H12 H 0.097863890 0.630777290 0.310884600 H13 H 0.265887300 1.004745260 -0.113766660 H14 H -0.063939380 0.997364810 0.784319650 H15 H 0.171813220 1.003394980 -0.230933390 H16 H -0.150110500 0.996196320 0.645635520 H17 H 0.007815920 0.638377420 0.183541830 O1 O 0.041226710 0.961280620 0.731732970 O2 O 0.155714630 0.701886740 0.396740430 O3 O 0.274609450 0.966485790 0.096253580 #END data_TH1_01769 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,1/2+y,1/2-z 4 1/2-x,-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,1/2-y,1/2+z 8 1/2+x,+y,1/2-z _cell_length_a 22.9482 _cell_length_b 13.7615 _cell_length_c 18.0918 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.342329320 0.773027150 0.719531120 C2 C 0.427495310 1.147382700 0.619509170 C3 C 0.342891690 0.617076740 0.512691640 C4 C 0.415119060 0.915569850 0.734115960 C5 C 0.434576370 1.006572680 0.708166000 C6 C 0.395902890 0.435657540 0.499444120 C7 C 0.317574410 0.755398530 0.588341470 C8 C 0.341405540 0.567449430 0.439703770 C9 C 0.407361460 1.051423320 0.647363340 C10 C 0.370358480 0.573912480 0.574015710 C11 C 0.500701000 1.141497510 0.718274130 C12 C 0.360353410 1.004159450 0.612687640 C13 C 0.277649190 0.792546740 0.732892670 C14 C 0.371496620 0.621624590 0.642970690 C15 C 0.291285120 0.854378290 0.607039500 C16 C 0.341305730 0.915337080 0.637937060 C17 C 0.187254610 0.793943390 0.799753680 C18 C 0.369016990 0.871092730 0.699053970 C19 C 0.247093240 0.771118490 0.796340510 C20 C 0.345300970 0.711245360 0.649484880 C21 C 0.096000970 0.862372020 0.742262120 C22 C 0.316504270 0.708721860 0.521083780 C23 C 0.191481040 0.858977220 0.675226730 C24 C 0.249885880 0.836747320 0.671795020 C25 C 0.159082450 0.837967050 0.739304490 C26 C 0.097186310 0.794596610 0.867708530 C27 C 0.370248850 0.473108410 0.438334760 C28 C 0.476472800 1.188536500 0.660135640 C29 C 0.067485750 0.836923670 0.811593820 N1 N 0.396290900 0.483720220 0.565587330 N2 N 0.480835570 1.053248780 0.742167520 N3 N 0.155257690 0.773343460 0.862737030 H1 H 0.363728680 0.738923220 0.766685030 H2 H 0.415918710 0.452969170 0.609540420 H3 H 0.436423280 0.881573010 0.781081590 H4 H 0.500246050 1.021021350 0.785661500 H5 H 0.340341920 1.040588990 0.566019690 H6 H 0.392807040 0.587682490 0.689954760 H7 H 0.269921340 0.888427400 0.559953190 H8 H 0.268420930 0.737142340 0.843297660 H9 H 0.295719380 0.739992260 0.472821760 H10 H 0.168520380 0.892869770 0.629650220 H11 H 0.175504250 0.741841030 0.905924020 H12 H 0.021543020 0.852822200 0.817215720 H13 H 0.493182300 1.258295390 0.642555300 H14 H 0.370680130 0.433298460 0.386792780 H15 H 0.537097450 1.170929030 0.749130420 H16 H 0.417535760 0.365699140 0.499491570 H17 H 0.076747790 0.775171920 0.919614220 O1 O 0.317690680 0.603893980 0.385573890 O2 O 0.070643920 0.900739140 0.690135720 O3 O 0.404353050 1.187655590 0.566563150 #END data_TH1_01770 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 3/4-y,1/4+x,1/4+z 3 -x,1/2-y,+z 4 1/4+y,1/4-x,1/4+z 5 1/2+x,1/2+y,1/2+z 6 1/4-y,3/4+x,3/4+z 7 1/2-x,-y,1/2+z 8 3/4+y,3/4-x,3/4+z 9 -x,-y,-z 10 1/4+y,3/4-x,3/4-z 11 +x,1/2+y,-z 12 3/4-y,3/4+x,3/4-z 13 1/2-x,1/2-y,1/2-z 14 3/4+y,1/4-x,1/4-z 15 1/2+x,+y,1/2-z 16 1/4-y,1/4+x,1/4-z _cell_length_a 27.4212 _cell_length_b 27.4212 _cell_length_c 14.6815 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.292382870 0.625453020 0.196160110 C2 C 0.240150390 0.420765280 0.215323730 C3 C 0.399267840 0.620071410 -0.019201060 C4 C 0.225469410 0.558799660 0.197615440 C5 C 0.214227800 0.508690080 0.202447680 C6 C 0.394197770 0.682658290 -0.168516020 C7 C 0.365821410 0.592199520 0.123816360 C8 C 0.437369110 0.616191370 -0.090909110 C9 C 0.251561770 0.473708120 0.210166490 C10 C 0.361360080 0.654484370 -0.026031940 C11 C 0.154156250 0.444797060 0.204174930 C12 C 0.300394140 0.489416340 0.213000020 C13 C 0.323405010 0.632528090 0.281571610 C14 C 0.325427790 0.657848190 0.042378390 C15 C 0.362064160 0.561527580 0.210395410 C16 C 0.311434430 0.538307770 0.208288360 C17 C 0.349064470 0.669662280 0.421737690 C18 C 0.273594610 0.573061360 0.200554560 C19 C 0.317073680 0.668159610 0.346600440 C20 C 0.327950270 0.626921490 0.116127670 C21 C 0.420881020 0.636526990 0.509234960 C22 C 0.400861370 0.588970000 0.056983120 C23 C 0.392459840 0.599328930 0.362734920 C24 C 0.361273090 0.597807960 0.289352000 C25 C 0.386921210 0.635304660 0.430302650 C26 C 0.374143490 0.707426240 0.561964170 C27 C 0.431587540 0.650408090 -0.166103860 C28 C 0.188284680 0.409314800 0.211646200 C29 C 0.411257380 0.675507810 0.574282310 N1 N 0.359886780 0.685041090 -0.101086120 N2 N 0.166206390 0.493121520 0.199653580 N3 N 0.343706030 0.705027140 0.488332930 H1 H 0.263172770 0.652250050 0.190188480 H2 H 0.332730540 0.709637830 -0.105833750 H3 H 0.196385200 0.585503470 0.191664060 H4 H 0.139551710 0.518215010 0.194123540 H5 H 0.328284910 0.461583280 0.218957240 H6 H 0.296325490 0.684534350 0.036458910 H7 H 0.391230120 0.534770630 0.216350600 H8 H 0.287976530 0.694848000 0.340628650 H9 H 0.430508820 0.562878600 0.060227650 H10 H 0.421958940 0.573415770 0.371305870 H11 H 0.316593660 0.729574760 0.482066280 H12 H 0.434718620 0.678364320 0.633259890 H13 H 0.177589540 0.371394490 0.215070330 H14 H 0.458157340 0.649415750 -0.220517330 H15 H 0.115461910 0.436996050 0.201356530 H16 H 0.389305970 0.708353480 -0.223802940 H17 H 0.366433080 0.736615090 0.609543620 O1 O 0.470703810 0.586420460 -0.086207290 O2 O 0.454120450 0.606906280 0.517914360 O3 O 0.272181900 0.389702530 0.222040520 #END data_TH1_01771 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 -x,-y,-z 4 +x,-y,1/2+z _cell_length_a 45.3874 _cell_length_b 15.0435 _cell_length_c 13.138 _cell_angle_alpha 90.0 _cell_angle_beta 39.4339 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.259248410 0.170272870 0.140882720 C2 C 0.260678180 0.465628810 -0.146609100 C3 C 0.373747720 0.017536690 -0.283362220 C4 C 0.259872300 0.340253080 0.107968560 C5 C 0.260221160 0.410273660 0.035698620 C6 C 0.445148090 -0.041908600 -0.348033390 C7 C 0.301496500 0.096953520 -0.110423110 C8 C 0.412124450 -0.034810240 -0.431872430 C9 C 0.260314690 0.392338080 -0.069695260 C10 C 0.373215160 0.036928720 -0.177143040 C11 C 0.260835800 0.567194190 -0.000877270 C12 C 0.260059550 0.303383470 -0.102147260 C13 C 0.216850770 0.117004670 0.220180580 C14 C 0.336644590 0.086611760 -0.036649390 C15 C 0.259419610 0.135341730 -0.053497740 C16 C 0.259720860 0.234958630 -0.031726510 C17 C 0.144437810 0.039741370 0.431645200 C18 C 0.259627030 0.253885660 0.073899270 C19 C 0.181209550 0.088523870 0.376970420 C20 C 0.301380460 0.115960630 -0.004757610 C21 C 0.105495090 -0.031020400 0.384081920 C22 C 0.337217320 0.048449990 -0.247486600 C23 C 0.181000730 0.050384360 0.168212160 C24 C 0.216920020 0.098000270 0.114638090 C25 C 0.144084460 0.020368930 0.327781810 C26 C 0.071926190 -0.037334260 0.645135780 C27 C 0.447756360 -0.062846500 -0.455095530 C28 C 0.260942200 0.554532260 -0.103229030 C29 C 0.069473340 -0.058199950 0.551539480 N1 N 0.409213620 0.006419910 -0.212771060 N2 N 0.260483950 0.497880130 0.067376230 N3 N 0.108063620 0.010108540 0.588610370 H1 H 0.259178820 0.184916100 0.222360360 H2 H 0.408761780 0.020371730 -0.136598560 H3 H 0.259804320 0.354809480 0.189129620 H4 H 0.260419110 0.510559500 0.142818260 H5 H 0.260144920 0.291795260 -0.183809750 H6 H 0.336560770 0.101213750 0.044543190 H7 H 0.259492870 0.120721060 -0.134862360 H8 H 0.181152360 0.103115800 0.458094330 H9 H 0.338643990 0.032403300 -0.331669330 H10 H 0.179706040 0.034376650 0.091269740 H11 H 0.108387840 0.024045080 0.662719150 H12 H 0.040424190 -0.095838080 0.599786330 H13 H 0.261224750 0.610755970 -0.155286430 H14 H 0.476641810 -0.101183720 -0.561018300 H15 H 0.261021700 0.632730250 0.032774240 H16 H 0.471281790 -0.062146800 -0.363249720 H17 H 0.045502570 -0.056942540 0.769781290 O1 O 0.413222550 -0.052387870 -0.526007310 O2 O 0.104560560 -0.048610030 0.295364930 O3 O 0.260779940 0.451358510 -0.238870730 #END data_TH1_01772 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 14.3222 _cell_length_b 13.2587 _cell_length_c 14.1909 _cell_angle_alpha 90.0 _cell_angle_beta 82.212 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.715081700 0.110760750 0.719387340 C2 C 1.010162070 -0.114741040 0.867614460 C3 C 0.470773220 -0.020918230 0.885431050 C4 C 0.871593270 0.110064890 0.791868900 C5 C 0.941956760 0.052608440 0.827413520 C6 C 0.330385430 0.098726170 0.984520800 C7 C 0.619275430 -0.033480940 0.782769750 C8 C 0.388489480 -0.071432460 0.941215300 C9 C 0.936380350 -0.053356000 0.830292860 C10 C 0.478157180 0.084919990 0.882340760 C11 C 1.087026770 0.046016530 0.894973390 C12 C 0.859467070 -0.101381360 0.797163030 C13 C 0.714039650 0.064181830 0.621074590 C14 C 0.556492110 0.132017230 0.829198280 C15 C 0.703121180 -0.085000240 0.723950840 C16 C 0.790724930 -0.045426030 0.762451160 C17 C 0.716898990 0.061386130 0.451507760 C18 C 0.797175970 0.060938210 0.759948160 C19 C 0.718698310 0.116027310 0.536483850 C20 C 0.625823930 0.072876030 0.780258820 C21 C 0.708492590 -0.102973390 0.363779770 C22 C 0.542766420 -0.079317390 0.834671910 C23 C 0.705799750 -0.095386250 0.540490840 C24 C 0.707542080 -0.042181070 0.623498390 C25 C 0.710447590 -0.044543350 0.452933340 C26 C 0.719849650 0.060337490 0.281663790 C27 C 0.318979130 -0.002587580 0.990467250 C28 C 1.085898600 -0.056013230 0.899707690 C29 C 0.713734170 -0.041497190 0.278083340 N1 N 0.407199100 0.142192020 0.932368340 N2 N 1.017718300 0.099660760 0.860086740 N3 N 0.721452710 0.111216570 0.365237170 H1 H 0.720093490 0.192823150 0.717478540 H2 H 0.412626580 0.217909970 0.930055980 H3 H 0.876556710 0.191806830 0.789957690 H4 H 1.021563100 0.175489010 0.857965160 H5 H 0.857220630 -0.183046130 0.800343660 H6 H 0.561514290 0.213755090 0.827276480 H7 H 0.698113450 -0.166938190 0.725864080 H8 H 0.723683660 0.197768380 0.534608100 H9 H 0.534989640 -0.160597140 0.838493220 H10 H 0.700867980 -0.176946280 0.539189640 H11 H 0.726065010 0.187014690 0.364383810 H12 H 0.712609840 -0.079562060 0.210838440 H13 H 1.141783030 -0.096300950 0.927689340 H14 H 0.257409010 -0.034693120 1.032330230 H15 H 1.142696770 0.090921330 0.918459170 H16 H 0.279512110 0.151052630 1.020603160 H17 H 0.723807690 0.107258640 0.218763390 O1 O 0.380773750 -0.163603200 0.944821540 O2 O 0.702863590 -0.195350950 0.363542440 O3 O 1.006550170 -0.207197480 0.870742830 #END data_TH1_01773 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,1/2+y,1/2-z 4 1/2-x,-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,1/2-y,1/2+z 8 1/2+x,+y,1/2-z _cell_length_a 18.1136 _cell_length_b 22.9362 _cell_length_c 13.5484 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.214093300 0.844057700 0.944497560 C2 C 0.241538990 0.598160070 1.037203850 C3 C 0.144935380 0.909505130 1.228318970 C4 C 0.292122650 0.749451460 0.941660940 C5 C 0.296704630 0.689704670 0.965385890 C6 C 0.215687610 1.003811780 1.317169790 C7 C 0.134589530 0.842838960 1.091008210 C8 C 0.118144700 0.929762160 1.326234720 C9 C 0.237345380 0.661150600 1.011835790 C10 C 0.204654610 0.937094490 1.181031300 C11 C 0.365887150 0.600212290 0.965414520 C12 C 0.173179130 0.693074110 1.034378050 C13 C 0.143249040 0.846201620 0.883428900 C14 C 0.229590410 0.917523950 1.088178380 C15 C 0.103606340 0.792304810 1.030353020 C16 C 0.168610240 0.751390090 1.011280990 C17 C 0.065619870 0.870161710 0.745592820 C18 C 0.228617450 0.779538290 0.964632290 C19 C 0.135128160 0.872047880 0.792334610 C20 C 0.194617460 0.870934470 1.044317320 C21 C -0.068193140 0.840041790 0.742617090 C22 C 0.110325050 0.862001360 1.181631040 C23 C 0.015394360 0.816290120 0.884298780 C24 C 0.083193120 0.818090820 0.930031150 C25 C 0.005366170 0.842308290 0.791194110 C26 C -0.011134970 0.894628540 0.606804490 C27 C 0.158614230 0.979243330 1.366583510 C28 C 0.310855980 0.570160720 1.010053490 C29 C -0.071279730 0.868573700 0.646585090 N1 N 0.238606340 0.983831230 1.227160190 N2 N 0.359786470 0.658178650 0.943313680 N3 N 0.055583810 0.895733440 0.653971680 H1 H 0.260410430 0.865752780 0.908511440 H2 H 0.281326320 1.003507730 1.193190080 H3 H 0.338246050 0.771078640 0.905818730 H4 H 0.402193870 0.678698860 0.910082140 H5 H 0.128465110 0.669829010 1.070144780 H6 H 0.275723820 0.939120380 1.052305910 H7 H 0.057361750 0.770643370 1.066291920 H8 H 0.181273510 0.893657660 0.756512890 H9 H 0.064506790 0.841708290 1.219957640 H10 H -0.032075400 0.795197680 0.917445760 H11 H 0.098772970 0.915640300 0.621478630 H12 H -0.123313820 0.868439300 0.607431550 H13 H 0.317360810 0.524314340 1.026580520 H14 H 0.141794610 0.996051260 1.437698370 H15 H 0.417759030 0.580156930 0.944686080 H16 H 0.246403780 1.040589450 1.345962190 H17 H -0.012366340 0.916039100 0.535562940 O1 O 0.066178300 0.906276610 1.368668830 O2 O -0.121410710 0.815982960 0.781182420 O3 O 0.190390890 0.572484320 1.077736390 #END data_TH1_01774 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 +z,+x,+y 3 +y,+z,+x 4 -x,-y,-z 5 -z,-x,-y 6 -y,-z,-x _cell_length_a 25.6812 _cell_length_b 25.6812 _cell_length_c 25.6812 _cell_angle_alpha 118.946 _cell_angle_beta 118.946 _cell_angle_gamma 118.946 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.367988900 0.050167360 0.054959280 C2 C -0.295116960 -0.532504470 -0.451478450 C3 C 0.281882380 0.054950560 -0.132485360 C4 C 0.190890110 -0.078809400 -0.014273470 C5 C 0.027353250 -0.223329890 -0.141216330 C6 C 0.510740880 0.353699240 0.083607410 C7 C 0.202246480 -0.088299790 -0.172076620 C8 C 0.244111170 0.047218820 -0.205830760 C9 C -0.121970600 -0.379240700 -0.316463940 C10 C 0.429636060 0.209175370 0.042046690 C11 C -0.145574780 -0.351882610 -0.215378100 C12 C -0.105960500 -0.389104370 -0.363539050 C13 C 0.362446900 -0.021178230 0.004143590 C14 C 0.464190010 0.215031160 0.110230750 C15 C 0.093983420 -0.236509820 -0.268078820 C16 C 0.053545070 -0.248182240 -0.239819580 C17 C 0.460379260 -0.030581430 0.043997060 C18 C 0.202476850 -0.092381000 -0.064279870 C19 C 0.485075270 0.052134610 0.111554310 C20 C 0.351090850 0.067409930 0.003422840 C21 C 0.285297670 -0.274139150 -0.203222270 C22 C 0.168733130 -0.093772120 -0.238399860 C23 C 0.189712640 -0.257494940 -0.237072160 C24 C 0.213604880 -0.176940350 -0.171358220 C25 C 0.312735440 -0.185741450 -0.130531130 C26 C 0.560915440 -0.037417360 0.086801570 C27 C 0.371109110 0.209695690 -0.082914490 C28 C -0.294124510 -0.505470640 -0.385962540 C29 C 0.421952980 -0.186732940 -0.079681690 N1 N 0.540746510 0.355324100 0.145960780 N2 N 0.011193850 -0.213997950 -0.095278890 N3 N 0.581234610 0.039736950 0.148539240 H1 H 0.482850250 0.170343290 0.190375350 H2 H 0.646392040 0.465537180 0.270805250 H3 H 0.305333170 0.040920810 0.120625390 H4 H 0.118210120 -0.102308880 0.030190110 H5 H -0.223356600 -0.510938180 -0.499494340 H6 H 0.578584390 0.334706550 0.245107390 H7 H -0.020705300 -0.356500470 -0.403290400 H8 H 0.599476870 0.171846020 0.246435410 H9 H 0.056142250 -0.210449370 -0.372166540 H10 H 0.077481200 -0.377028870 -0.370818440 H11 H 0.686782330 0.150768200 0.273379980 H12 H 0.409593000 -0.244595470 -0.124630140 H13 H -0.416176500 -0.612156740 -0.477827730 H14 H 0.350949770 0.212537750 -0.128362600 H15 H -0.142285520 -0.329381180 -0.164304260 H16 H 0.606453670 0.475553370 0.176784320 H17 H 0.663709550 0.029371280 0.180435020 O1 O 0.115954500 -0.086014550 -0.357669760 O2 O 0.157456000 -0.409471120 -0.355025240 O3 O -0.426837880 -0.669564350 -0.604940860 #END data_TH1_01775 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,1/2+z 3 1/2-x,+y,1/2+z 4 1/2+x,-y,+z _cell_length_a 23.1556 _cell_length_b 8.8449 _cell_length_c 14.6502 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.166345010 0.555352830 0.680853060 C2 C 0.410295220 0.543460420 0.770214540 C3 C 0.156888110 0.986658670 0.544200250 C4 C 0.264325690 0.414210660 0.678001110 C5 C 0.323473700 0.415554540 0.700860350 C6 C 0.105337940 1.016089310 0.373177040 C7 C 0.184505700 0.828049110 0.671112840 C8 C 0.155149080 1.138811850 0.501111820 C9 C 0.347976760 0.540763450 0.745758050 C10 C 0.133128210 0.859719750 0.500082910 C11 C 0.415890420 0.291489150 0.700679270 C12 C 0.312600430 0.664966370 0.767604230 C13 C 0.138094080 0.586866710 0.773142650 C14 C 0.135011570 0.715974950 0.541585760 C15 C 0.210580840 0.788173180 0.763822800 C16 C 0.254863950 0.663855390 0.745343300 C17 C 0.072529580 0.549482190 0.898121520 C18 C 0.230798690 0.537398240 0.700264750 C19 C 0.093840740 0.505194190 0.812019950 C20 C 0.160481980 0.701499940 0.626074090 C21 C 0.073940020 0.722983340 1.034600560 C22 C 0.182625880 0.968260030 0.630503570 C23 C 0.141254810 0.756407290 0.902296740 C24 C 0.162107000 0.713351750 0.818263240 C25 C 0.096059840 0.675212580 0.943780180 C26 C 0.006469360 0.509982990 1.022526290 C27 C 0.127360550 1.142644550 0.411877600 C28 C 0.442133240 0.408202460 0.743825490 C29 C 0.027157210 0.629666920 1.070032450 N1 N 0.107829830 0.878176150 0.415153950 N2 N 0.358397850 0.293505220 0.679429480 N3 N 0.028052110 0.469804590 0.939109080 H1 H 0.147802270 0.457758250 0.646068700 H2 H 0.090855130 0.787193660 0.383711070 H3 H 0.245838760 0.317024060 0.643350690 H4 H 0.340774930 0.204039120 0.647299000 H5 H 0.332770980 0.759605080 0.802156020 H6 H 0.116547300 0.618731260 0.506963400 H7 H 0.229096820 0.885624950 0.798547950 H8 H 0.075377780 0.407994320 0.777351160 H9 H 0.200521130 1.068192100 0.662671750 H10 H 0.158432510 0.852644750 0.939199750 H11 H 0.011279550 0.379878930 0.906315900 H12 H 0.009164190 0.658602840 1.135882140 H13 H 0.487708790 0.403214380 0.759702200 H14 H 0.124720920 1.250132940 0.376929610 H15 H 0.438828230 0.190095160 0.680558600 H16 H 0.084541650 1.016724550 0.306949880 H17 H -0.028258040 0.439359380 1.047740760 O1 O 0.175638730 1.250859170 0.538464430 O2 O 0.093869280 0.832303010 1.075489150 O3 O 0.432472290 0.651579200 0.809337720 #END data_TH1_01776 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,+z 3 1/4-x,1/4+y,1/4+z 4 1/4+x,1/4-y,1/4+z 5 +x,1/2+y,1/2+z 6 -x,1/2-y,1/2+z 7 1/4-x,3/4+y,3/4+z 8 1/4+x,3/4-y,3/4+z 9 1/2+x,+y,1/2+z 10 1/2-x,-y,1/2+z 11 3/4-x,1/4+y,3/4+z 12 3/4+x,1/4-y,3/4+z 13 1/2+x,1/2+y,+z 14 1/2-x,1/2-y,+z 15 3/4-x,3/4+y,1/4+z 16 3/4+x,3/4-y,1/4+z _cell_length_a 42.1753 _cell_length_b 32.5472 _cell_length_c 8.7536 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.408106020 0.119967460 0.513441050 C2 C 0.271173260 0.135576470 0.530798460 C3 C 0.424028920 0.061847810 0.949647660 C4 C 0.353677850 0.108385670 0.383382170 C5 C 0.320459970 0.112719890 0.391838650 C6 C 0.460613510 -0.009140990 0.975488310 C7 C 0.401340660 0.114995090 0.791097190 C8 C 0.428530150 0.043467970 1.103652100 C9 C 0.306177430 0.130838670 0.520601490 C10 C 0.437853340 0.043995780 0.819220420 C11 C 0.269087900 0.102952760 0.278272340 C12 C 0.325522570 0.144611440 0.641159650 C13 C 0.419268290 0.164032660 0.540266340 C14 C 0.433431660 0.061690680 0.673744690 C15 C 0.382293690 0.153560180 0.752710570 C16 C 0.357947080 0.140405040 0.633106820 C17 C 0.448443110 0.226068220 0.492351720 C18 C 0.371988650 0.122156950 0.503142140 C19 C 0.440626030 0.185393680 0.451664560 C20 C 0.415356830 0.096760220 0.661044270 C21 C 0.442717440 0.287497380 0.665534160 C22 C 0.405683020 0.097682970 0.932993050 C23 C 0.412909800 0.222006900 0.709784850 C24 C 0.405253380 0.182304810 0.670251930 C25 C 0.434656910 0.244624750 0.621506560 C26 C 0.477894660 0.287887950 0.442249220 C27 C 0.447991960 0.006467330 1.105392800 C28 C 0.253863910 0.120082220 0.398707160 C29 C 0.465504130 0.307523560 0.564915140 N1 N 0.455894450 0.008729860 0.835967520 N2 N 0.301360940 0.099186230 0.273390650 N3 N 0.469839250 0.248400470 0.405702560 H1 H 0.418926250 0.105883800 0.413143180 H2 H 0.465764460 -0.003991620 0.742489010 H3 H 0.364465190 0.094357920 0.283500990 H4 H 0.311630970 0.086229030 0.181371470 H5 H 0.313801200 0.158417560 0.738682980 H6 H 0.444204790 0.047672910 0.573808360 H7 H 0.371489510 0.167619510 0.852861850 H8 H 0.451401120 0.171355290 0.351773320 H9 H 0.395363960 0.110674820 1.035608700 H10 H 0.402714890 0.237164230 0.808508470 H11 H 0.479675250 0.235061690 0.313336910 H12 H 0.472355260 0.338777790 0.590838030 H13 H 0.228294820 0.122621890 0.399170630 H14 H 0.452157100 -0.008386500 1.214080650 H15 H 0.256633190 0.091278890 0.179140340 H16 H 0.475129900 -0.036594220 0.974528770 H17 H 0.494849260 0.302263360 0.366209020 O1 O 0.416666960 0.058565280 1.218742140 O2 O 0.430960580 0.304214440 0.777746260 O3 O 0.258269900 0.151278900 0.642108960 #END data_TH1_01777 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 1/2-x,1/2+y,-z 4 -x,-y,+z _cell_length_a 26.2365 _cell_length_b 11.4166 _cell_length_c 12.2503 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.947552810 0.738303150 0.727645440 C2 C 0.763355800 0.578711670 0.942989750 C3 C 1.040300050 0.815437900 1.009386500 C4 C 0.877113080 0.581033240 0.748993590 C5 C 0.832346160 0.545219800 0.803228000 C6 C 1.139036900 0.727878500 1.029421820 C7 C 0.962379300 0.831072300 0.905400720 C8 C 1.070102210 0.845601290 1.108736680 C9 C 0.810558630 0.615562520 0.885238930 C10 C 1.061195790 0.744316580 0.926896270 C11 C 0.765695990 0.403014730 0.827714450 C12 C 0.834086260 0.722394680 0.912517580 C13 C 0.932474150 0.859609990 0.686087020 C14 C 1.032592050 0.716286370 0.833022080 C15 C 0.908047360 0.869916050 0.878942930 C16 C 0.877781240 0.757486910 0.859674800 C17 C 0.922241290 1.015095190 0.555899740 C18 C 0.899267310 0.686025990 0.777461780 C19 C 0.938183450 0.900257030 0.580961630 C20 C 0.983817350 0.759566520 0.823164870 C21 C 0.883854090 1.208505550 0.611492700 C22 C 0.990354020 0.858343390 0.996964740 C23 C 0.895465870 1.043226630 0.743637200 C24 C 0.911006490 0.931169740 0.768248100 C25 C 0.900803820 1.087257100 0.636954440 C26 C 0.912356810 1.169631340 0.424182200 C27 C 1.121225070 0.795753980 1.111686960 C28 C 0.742812940 0.466473390 0.907242930 C29 C 0.891466710 1.243488060 0.498241360 N1 N 1.110357000 0.702218760 0.939351070 N2 N 0.809113940 0.440118280 0.776576590 N3 N 0.927451520 1.058668050 0.450987310 H1 H 0.964114520 0.683128770 0.664225740 H2 H 1.125232800 0.651346150 0.880224920 H3 H 0.893623220 0.526100150 0.685820390 H4 H 0.824770840 0.389921980 0.717875030 H5 H 0.816374530 0.774528650 0.976003910 H6 H 1.049073020 0.661331360 0.769830390 H7 H 0.891512790 0.925002110 0.942272960 H8 H 0.954684780 0.845279240 0.517811650 H9 H 0.975370330 0.912864640 1.061914800 H10 H 0.878826920 1.100963960 0.804175100 H11 H 0.942801140 1.006882010 0.393118710 H12 H 0.879909080 1.330784080 0.474506820 H13 H 0.708484680 0.434739840 0.946163350 H14 H 1.144850130 0.814467140 1.181903780 H15 H 0.750993470 0.319466740 0.800070820 H16 H 1.176904130 0.690086740 1.030171280 H17 H 0.918308890 1.194060320 0.339699320 O1 O 1.052555350 0.907450300 1.181575640 O2 O 0.865088670 1.272793370 0.681029360 O3 O 0.743784470 0.638791410 1.014740610 #END data_TH1_01778 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,1/2+z 3 1/2-x,+y,1/2+z 4 1/2+x,-y,+z _cell_length_a 10.8053 _cell_length_b 13.6365 _cell_length_c 16.8151 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.924138690 0.334215300 0.109317920 C2 C 1.155810780 0.431489000 -0.191628470 C3 C 1.151764440 0.089227420 0.179652030 C4 C 1.022143560 0.464551190 0.016663650 C5 C 1.078169220 0.485308410 -0.057173560 C6 C 1.259534130 0.080125420 0.330088510 C7 C 1.024336500 0.175712520 0.084735600 C8 C 1.229125610 0.002554870 0.199868260 C9 C 1.096836490 0.410478020 -0.113563710 C10 C 1.132888020 0.165305280 0.234903710 C11 C 1.170344260 0.602190220 -0.146403560 C12 C 1.058782650 0.314398390 -0.095270990 C13 C 0.803365430 0.285430660 0.083524730 C14 C 1.059334920 0.247146230 0.215098380 C15 C 0.957603330 0.194587970 0.006119280 C16 C 1.004090930 0.294002940 -0.023234950 C17 C 0.584143750 0.256842230 0.079966030 C18 C 0.985876710 0.369827670 0.032864740 C19 C 0.686509920 0.309338450 0.109830180 C20 C 1.006115550 0.251604780 0.140773670 C21 C 0.493656790 0.125257760 -0.007804150 C22 C 1.096149850 0.095888290 0.104171100 C23 C 0.721457030 0.158403820 -0.001632380 C24 C 0.821475660 0.209558120 0.027453110 C25 C 0.600900180 0.181125460 0.024109560 C26 C 0.364316730 0.229447970 0.077337030 C27 C 1.281364440 0.004525380 0.279764720 C28 C 1.190968540 0.533682570 -0.203199960 C29 C 0.374013160 0.155880470 0.023580010 N1 N 1.187741630 0.158546980 0.309137450 N2 N 1.115740520 0.579785660 -0.075335290 N3 N 0.465395900 0.279032460 0.105195490 H1 H 0.910115810 0.392745820 0.152579670 H2 H 1.174109340 0.213066400 0.348579450 H3 H 1.008161910 0.522829690 0.059773420 H4 H 1.102299290 0.633213680 -0.034896560 H5 H 1.074467380 0.258444300 -0.139938940 H6 H 1.045341670 0.305464660 0.258171170 H7 H 0.971614350 0.136144780 -0.037074750 H8 H 0.672574920 0.367638980 0.152926600 H9 H 1.112468590 0.036115860 0.062985710 H10 H 0.731251560 0.099724280 -0.044664000 H11 H 0.453621700 0.333237150 0.145166400 H12 H 0.292278040 0.118037090 0.002685380 H13 H 1.234382510 0.553712910 -0.258832690 H14 H 1.338598550 -0.056488450 0.298098510 H15 H 1.195804580 0.678455170 -0.153930910 H16 H 1.297537010 0.082875540 0.389656150 H17 H 0.276246330 0.253215140 0.101320210 O1 O 1.246717110 -0.064515630 0.152511860 O2 O 0.506351270 0.058973340 -0.056515550 O3 O 1.172928630 0.367251510 -0.241569140 #END data_TH1_01779 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 9.7341 _cell_length_b 22.8924 _cell_length_c 13.7677 _cell_angle_alpha 90.0 _cell_angle_beta 94.633 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.929267750 0.346924080 0.100034020 C2 C 0.990020730 0.099617340 0.022810710 C3 C 0.552885920 0.343505310 0.245239410 C4 C 1.081439290 0.253978310 0.110289330 C5 C 1.092209540 0.193818830 0.090295300 C6 C 0.533370310 0.398981720 0.423832990 C7 C 0.688375370 0.318344720 0.111869800 C8 C 0.419909650 0.340550130 0.291122720 C9 C 0.979874440 0.163061660 0.044272700 C10 C 0.666878300 0.373560670 0.290484170 C11 C 1.227256760 0.105728780 0.097295710 C12 C 0.856304950 0.193191560 0.018395130 C13 C 0.883077510 0.371517260 -0.000481030 C14 C 0.792473130 0.376088530 0.246305770 C15 C 0.720117220 0.291080600 0.014908540 C16 C 0.845604090 0.251906070 0.037855810 C17 C 0.886143370 0.435385820 -0.138653330 C18 C 0.959196920 0.282276660 0.084103270 C19 C 0.941445860 0.418092680 -0.045257440 C20 C 0.802057040 0.348675990 0.158077870 C21 C 0.713809170 0.423403750 -0.284046890 C22 C 0.565872330 0.315925550 0.155094080 C23 C 0.715606860 0.358134580 -0.137933820 C24 C 0.769441600 0.341197060 -0.046777240 C25 C 0.773007810 0.405565100 -0.185559460 C26 C 0.891064890 0.499850970 -0.276250830 C27 C 0.419923450 0.370839690 0.384236550 C28 C 1.123235500 0.073601580 0.053267040 C29 C 0.782477460 0.473071130 -0.325340440 N1 N 0.653788920 0.400657920 0.379196270 N2 N 1.213672050 0.164048270 0.115697190 N3 N 0.942407990 0.482049920 -0.185696310 H1 H 1.016940930 0.370332690 0.135722350 H2 H 0.735485050 0.422139560 0.411439470 H3 H 1.168741930 0.277311210 0.145839130 H4 H 1.293916740 0.186141970 0.148626230 H5 H 0.771733730 0.168267690 -0.016925540 H6 H 0.879829730 0.399400080 0.281827300 H7 H 0.632573380 0.267706110 -0.020718690 H8 H 1.028768560 0.441402510 -0.009686290 H9 H 0.476229450 0.293150400 0.122148890 H10 H 0.628576840 0.336091710 -0.175983540 H11 H 1.023355470 0.503325090 -0.151997570 H12 H 0.744224660 0.488192050 -0.396896220 H13 H 1.137181250 0.027529330 0.039711440 H14 H 0.326156520 0.370297000 0.421354380 H15 H 1.326928470 0.087170040 0.120418980 H16 H 0.535335070 0.421720960 0.492925910 H17 H 0.943388100 0.536802670 -0.305744660 O1 O 0.319355000 0.314550690 0.252844890 O2 O 0.615171280 0.397974610 -0.326138560 O3 O 0.893229610 0.072024390 -0.017231840 #END data_TH1_01780 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,1/2+z 3 1/2-x,1/2+y,1/2+z 4 1/2+x,1/2-y,+z _cell_length_a 15.4406 _cell_length_b 10.3886 _cell_length_c 16.4051 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.409893630 0.534021330 0.439551760 C2 C 0.715903350 0.285350640 0.570782890 C3 C 0.397463070 0.349361220 0.204319210 C4 C 0.483701510 0.409071510 0.557182170 C5 C 0.559413380 0.349547320 0.586987000 C6 C 0.245158050 0.235867320 0.148129140 C7 C 0.473845030 0.465091960 0.309856660 C8 C 0.397857660 0.287432570 0.122599260 C9 C 0.635667040 0.347821330 0.539989600 C10 C 0.322134430 0.351076980 0.252619640 C11 C 0.632252700 0.233288850 0.693616930 C12 C 0.635393940 0.406409650 0.462649030 C13 C 0.442611700 0.669032100 0.419217000 C14 C 0.322496410 0.410093930 0.330016240 C15 C 0.549989790 0.532140170 0.351478310 C16 C 0.561558570 0.464545660 0.433459480 C17 C 0.443538780 0.900184260 0.418983250 C18 C 0.485416830 0.465607720 0.481277220 C19 C 0.404981500 0.783165460 0.443046980 C20 C 0.397753540 0.466148750 0.357744490 C21 C 0.560582990 1.023384540 0.345590190 C22 C 0.473370260 0.407450890 0.234329970 C23 C 0.556274400 0.782389280 0.347938330 C24 C 0.518729810 0.668085900 0.371364320 C25 C 0.519341400 0.900588530 0.371333070 C26 C 0.443205010 1.131678660 0.419522200 C27 C 0.315307930 0.230863180 0.098662150 C28 C 0.707660890 0.228243860 0.651559800 C29 C 0.516045200 1.138814880 0.373742440 N1 N 0.247532340 0.293828390 0.222924140 N2 N 0.559871730 0.291785460 0.663067080 N3 N 0.407333850 1.016653720 0.441907570 H1 H 0.351164900 0.534804490 0.476470380 H2 H 0.193706720 0.295170510 0.257586780 H3 H 0.425188680 0.409869880 0.593934980 H4 H 0.505236440 0.293128240 0.696588750 H5 H 0.695121850 0.403425870 0.427974440 H6 H 0.264013570 0.410897050 0.366811370 H7 H 0.608627920 0.531348750 0.314613070 H8 H 0.346479940 0.783911760 0.479816120 H9 H 0.530268860 0.404504860 0.195668160 H10 H 0.614619790 0.785970940 0.311259180 H11 H 0.353093660 1.016137390 0.476002020 H12 H 0.542847790 1.231304180 0.357016450 H13 H 0.763815020 0.181243380 0.677390680 H14 H 0.311372530 0.184289250 0.039816020 H15 H 0.624901080 0.191434070 0.753693270 H16 H 0.183299450 0.194392920 0.131394630 H17 H 0.409228830 1.216363370 0.440995700 O1 O 0.462878830 0.284901850 0.079578920 O2 O 0.626664990 1.025759670 0.304022930 O3 O 0.783024010 0.282795260 0.530721290 #END data_TH1_01781 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 -x,-y,-z 4 +x,-y,1/2+z _cell_length_a 14.3919 _cell_length_b 9.3869 _cell_length_c 20.4508 _cell_angle_alpha 90.0 _cell_angle_beta 101.5857 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.283704470 0.394983310 0.302479910 C2 C 0.259579350 -0.136666210 0.155571830 C3 C 0.524830970 0.303750720 0.459473040 C4 C 0.272612270 0.263071050 0.189946320 C5 C 0.266814060 0.131642200 0.155985880 C6 C 0.677591920 0.491279680 0.489939020 C7 C 0.371538240 0.245431220 0.392371180 C8 C 0.605575140 0.265461210 0.514239460 C9 C 0.265682550 0.002578850 0.190849180 C10 C 0.524959000 0.431643030 0.423566350 C11 C 0.256505500 0.001834370 0.053395220 C12 C 0.270434120 0.006363230 0.260231270 C13 C 0.200033690 0.384762940 0.337883790 C14 C 0.448003760 0.466883220 0.371735360 C15 C 0.281741350 0.157931830 0.368079290 C16 C 0.276099970 0.134537840 0.293459780 C17 C 0.058033510 0.460222630 0.372632990 C18 C 0.277168750 0.263377260 0.257851760 C19 C 0.130766890 0.486298940 0.337129800 C20 C 0.372555770 0.374205300 0.356706310 C21 C -0.020244680 0.303752810 0.445960080 C22 C 0.446707670 0.211214940 0.442945140 C23 C 0.127874810 0.230720540 0.408156860 C24 C 0.198920480 0.255991570 0.373537060 C25 C 0.056096740 0.332434130 0.408336720 C26 C -0.084138060 0.537919900 0.406856140 C27 C 0.681917530 0.370109130 0.526383950 C28 C 0.255114660 -0.125986770 0.083909300 C29 C -0.090142760 0.417373530 0.442167730 N1 N 0.601941180 0.522493400 0.439943760 N2 N 0.262151860 0.127581510 0.087711110 N3 N -0.012692980 0.560129030 0.372906360 H1 H 0.284531810 0.494353820 0.274981230 H2 H 0.601882750 0.613948030 0.414186780 H3 H 0.273441260 0.362075950 0.162575030 H4 H 0.262977120 0.220058320 0.062866520 H5 H 0.269426890 -0.094826490 0.285619710 H6 H 0.448797080 0.565851860 0.344330930 H7 H 0.280922960 0.058710730 0.395536940 H8 H 0.131615280 0.585272360 0.309737660 H9 H 0.448766730 0.113608900 0.471527290 H10 H 0.124379280 0.133449730 0.436129570 H11 H -0.011167090 0.651491590 0.347325870 H12 H -0.147540070 0.402957540 0.468513680 H13 H 0.250608710 -0.223637130 0.055375330 H14 H 0.742761490 0.348445240 0.565619370 H15 H 0.253236510 0.011883520 0.000217270 H16 H 0.733605940 0.570253520 0.498233970 H17 H -0.135390250 0.623473450 0.403460620 O1 O 0.606806160 0.154441940 0.546117370 O2 O -0.023159440 0.193018990 0.477409540 O3 O 0.258532960 -0.250343600 0.185080310 #END data_TH1_01782 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 3/4-y,1/4+x,1/4+z 3 -x,1/2-y,+z 4 1/4+y,1/4-x,1/4+z 5 1/2+x,1/2+y,1/2+z 6 1/4-y,3/4+x,3/4+z 7 1/2-x,-y,1/2+z 8 3/4+y,3/4-x,3/4+z 9 -x,-y,-z 10 1/4+y,3/4-x,3/4-z 11 +x,1/2+y,-z 12 3/4-y,3/4+x,3/4-z 13 1/2-x,1/2-y,1/2-z 14 3/4+y,1/4-x,1/4-z 15 1/2+x,+y,1/2-z 16 1/4-y,1/4+x,1/4-z _cell_length_a 15.5341 _cell_length_b 15.5341 _cell_length_c 41.878 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.674051440 0.142574470 0.062549580 C2 C 0.885249540 -0.165046350 0.067007940 C3 C 0.588364850 0.130812020 -0.035336190 C4 C 0.713537260 -0.001070250 0.090317400 C5 C 0.766142550 -0.075035820 0.090592580 C6 C 0.414682290 0.145290770 -0.051182510 C7 C 0.699448060 0.127883940 0.005006450 C8 C 0.563442210 0.126198720 -0.069577260 C9 C 0.829391640 -0.087307550 0.066961560 C10 C 0.526050440 0.142234490 -0.011308400 C11 C 0.806342370 -0.209210760 0.115053300 C12 C 0.839493890 -0.024650430 0.042983790 C13 C 0.740863880 0.214721420 0.062048320 C14 C 0.550416020 0.146531540 0.021085670 C15 C 0.790480670 0.121415090 0.018596140 C16 C 0.788207060 0.047578110 0.042676660 C17 C 0.809249660 0.346162680 0.078402220 C18 C 0.724935430 0.059119550 0.066549850 C19 C 0.742826860 0.285082550 0.082036590 C20 C 0.636225770 0.139376830 0.028900610 C21 C 0.943016810 0.399506360 0.050665130 C22 C 0.675548360 0.123708470 -0.026598360 C23 C 0.868928680 0.262945880 0.034661410 C24 C 0.804145290 0.203268150 0.038172660 C25 C 0.872662830 0.335522560 0.054723240 C26 C 0.876680950 0.477987260 0.095167660 C27 C 0.471323160 0.134405160 -0.075437190 C28 C 0.868301880 -0.224915240 0.093056370 C29 C 0.939589430 0.471604570 0.072899210 N1 N 0.440302190 0.149201780 -0.019980410 N2 N 0.756336260 -0.136817100 0.114154510 N3 N 0.813084890 0.417654150 0.098108100 H1 H 0.625242170 0.151442240 0.080973850 H2 H 0.395822920 0.157373290 -0.002748570 H3 H 0.664910090 0.007786570 0.108664270 H4 H 0.711036380 -0.127906800 0.131038310 H5 H 0.888746010 -0.035998630 0.025136530 H6 H 0.501820660 0.155363680 0.039445790 H7 H 0.839211560 0.112556950 0.000198300 H8 H 0.694195940 0.293899250 0.100384750 H9 H 0.721943300 0.114962190 -0.045659390 H10 H 0.918693850 0.256620640 0.016668350 H11 H 0.767643400 0.425138810 0.115034730 H12 H 0.989020980 0.520413340 0.071169780 H13 H 0.906811050 -0.282804470 0.094414300 H14 H 0.449041810 0.131560850 -0.099882430 H15 H 0.792831080 -0.252920660 0.134572650 H16 H 0.346026180 0.151508450 -0.055069870 H17 H 0.873080030 0.531067590 0.111887190 O1 O 0.616806450 0.116242380 -0.090876620 O2 O 0.998887090 0.391393560 0.030157130 O3 O 0.940734920 -0.176931550 0.046609500 #END data_TH1_01783 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,+z 3 1/4-x,1/4+y,1/4+z 4 1/4+x,1/4-y,1/4+z 5 +x,1/2+y,1/2+z 6 -x,1/2-y,1/2+z 7 1/4-x,3/4+y,3/4+z 8 1/4+x,3/4-y,3/4+z 9 1/2+x,+y,1/2+z 10 1/2-x,-y,1/2+z 11 3/4-x,1/4+y,3/4+z 12 3/4+x,1/4-y,3/4+z 13 1/2+x,1/2+y,+z 14 1/2-x,1/2-y,+z 15 3/4-x,3/4+y,1/4+z 16 3/4+x,3/4-y,1/4+z _cell_length_a 52.5625 _cell_length_b 19.1123 _cell_length_c 13.3751 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.306050240 0.547292400 0.524952740 C2 C 0.207735300 0.553517250 0.721556480 C3 C 0.340300290 0.373066080 0.679630300 C4 C 0.256900010 0.549805280 0.511770770 C5 C 0.233362170 0.551308480 0.562291500 C6 C 0.362926330 0.263006000 0.575732170 C7 C 0.318083730 0.483677090 0.677013690 C8 C 0.351746250 0.314714930 0.737810370 C9 C 0.232444030 0.551928130 0.667458040 C10 C 0.340799270 0.373138860 0.574416820 C11 C 0.187645100 0.553633140 0.555948350 C12 C 0.255379900 0.551018910 0.721713500 C13 C 0.319604550 0.610591400 0.569968660 C14 C 0.329890010 0.428750730 0.520008550 C15 C 0.304873010 0.548403120 0.719386790 C16 C 0.278370230 0.549548640 0.672531960 C17 C 0.343209260 0.718166500 0.570621340 C18 C 0.279025020 0.548945310 0.566892910 C19 C 0.331527050 0.663168160 0.517430370 C20 C 0.318715410 0.483108940 0.571372580 C21 C 0.354970650 0.777154540 0.732720290 C22 C 0.328741840 0.429356140 0.729992800 C23 C 0.330383530 0.664952490 0.727399180 C24 C 0.318972690 0.611230180 0.675609890 C25 C 0.342717100 0.719429990 0.675819530 C26 C 0.366862270 0.825875570 0.569537670 C27 C 0.363092680 0.259726230 0.676886520 C28 C 0.185429840 0.554298550 0.656834010 C29 C 0.367079020 0.830228880 0.670607520 N1 N 0.352186670 0.317670470 0.525062200 N2 N 0.210759580 0.552189200 0.509099570 N3 N 0.355363240 0.771845730 0.520063990 H1 H 0.306543630 0.546823520 0.443446820 H2 H 0.352522380 0.317830860 0.449776520 H3 H 0.257400020 0.549335610 0.430585720 H4 H 0.211461440 0.551739500 0.433855280 H5 H 0.254026640 0.551521710 0.802581720 H6 H 0.330376930 0.428305890 0.438821920 H7 H 0.304380180 0.548865570 0.800769520 H8 H 0.332016510 0.662682970 0.436244520 H9 H 0.328671700 0.427743410 0.811005720 H10 H 0.330340450 0.667444070 0.808366830 H11 H 0.355692430 0.770835610 0.444791340 H12 H 0.376341510 0.873640910 0.707562730 H13 H 0.166866300 0.555439880 0.691678660 H14 H 0.371741050 0.215765180 0.714802070 H15 H 0.171295370 0.554205090 0.506658210 H16 H 0.371259920 0.222662480 0.529228090 H17 H 0.375754260 0.864795370 0.522161850 O1 O 0.351498260 0.313681810 0.829567330 O2 O 0.354754890 0.779186120 0.824444340 O3 O 0.206535490 0.554055490 0.813206040 #END data_TH1_01784 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,+y,1/2-z 4 1/2-x,1/2-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,-y,1/2+z 8 1/2+x,1/2+y,1/2-z _cell_length_a 11.0044 _cell_length_b 13.7568 _cell_length_c 35.9 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.252959240 0.724431460 0.637969950 C2 C 0.127403990 1.072123550 0.720818960 C3 C 0.363375510 0.854057370 0.533921170 C4 C 0.274687860 0.828380850 0.697748610 C5 C 0.242019840 0.913789690 0.717013980 C6 C 0.584169660 0.806583800 0.500491530 C7 C 0.221666320 0.833098040 0.584668950 C8 C 0.395576760 0.901547460 0.498044690 C9 C 0.162511380 0.981802220 0.700769370 C10 C 0.442106740 0.786543260 0.550813550 C11 C 0.257805270 1.014216200 0.771632440 C12 C 0.115900820 0.963443890 0.664951560 C13 C 0.128793510 0.680897680 0.628812760 C14 C 0.410636180 0.741939810 0.584833910 C15 C 0.105848420 0.848991540 0.607325130 C16 C 0.147688550 0.880126370 0.646106640 C17 C -0.025457630 0.557788260 0.625173400 C18 C 0.227611270 0.812415720 0.662738870 C19 C 0.092965000 0.586521100 0.635355540 C20 C 0.301549860 0.765417110 0.601336140 C21 C -0.231094430 0.594959110 0.597716110 C22 C 0.252530460 0.876556550 0.551463470 C23 C -0.066735350 0.720362910 0.602243750 C24 C 0.048813810 0.748533950 0.612161430 C25 C -0.105998470 0.624421900 0.608572030 C26 C -0.178602610 0.433386890 0.621795770 C27 C 0.512644700 0.872050420 0.482789230 C28 C 0.181850800 1.082506440 0.757613390 C29 C -0.260470270 0.493799140 0.605741990 N1 N 0.551129730 0.764549810 0.533484770 N2 N 0.287767400 0.932064490 0.752262290 N3 N -0.064345840 0.463418450 0.631363440 H1 H 0.314631920 0.672218730 0.650815510 H2 H 0.607325160 0.716220080 0.545620920 H3 H 0.336118690 0.776355560 0.710533090 H4 H 0.344648620 0.883303020 0.763831380 H5 H 0.054927530 1.017225000 0.653217120 H6 H 0.472038470 0.689927950 0.597639350 H7 H 0.044276760 0.901129390 0.594497930 H8 H 0.154420860 0.534529650 0.648148930 H9 H 0.193930060 0.928809950 0.537746840 H10 H -0.130897100 0.769898840 0.589413560 H11 H -0.006564800 0.415860990 0.643245360 H12 H -0.350181800 0.467853230 0.598491470 H13 H 0.159899880 1.146743020 0.773626990 H14 H 0.541338610 0.904041650 0.456712730 H15 H 0.299103460 1.020661820 0.798909060 H16 H 0.671411860 0.783783400 0.489588190 H17 H -0.198775750 0.358023610 0.627969600 O1 O 0.328176900 0.960613570 0.482880530 O2 O -0.302651390 0.651968740 0.583199770 O3 O 0.058241120 1.132321490 0.707125630 #END data_TH1_01785 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 3/4-y,1/4+x,1/4+z 3 -x,1/2-y,+z 4 1/4+y,1/4-x,1/4+z 5 1/2+x,1/2+y,1/2+z 6 1/4-y,3/4+x,3/4+z 7 1/2-x,-y,1/2+z 8 3/4+y,3/4-x,3/4+z 9 -x,-y,-z 10 1/4+y,3/4-x,3/4-z 11 +x,1/2+y,-z 12 3/4-y,3/4+x,3/4-z 13 1/2-x,1/2-y,1/2-z 14 3/4+y,1/4-x,1/4-z 15 1/2+x,+y,1/2-z 16 1/4-y,1/4+x,1/4-z _cell_length_a 32.8373 _cell_length_b 32.8373 _cell_length_c 11.0163 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.092054150 0.569334730 0.231692600 C2 C -0.066323760 0.520249620 0.412982800 C3 C 0.056219670 0.624576890 -0.107149380 C4 C 0.039242990 0.568728330 0.406297310 C5 C 0.000507730 0.556238550 0.447097000 C6 C 0.082646980 0.702264560 -0.171932730 C7 C 0.055705120 0.569217940 0.037213250 C8 C 0.042673780 0.641725330 -0.225374840 C9 C -0.025411000 0.533591960 0.370952120 C10 C 0.081820470 0.646871140 -0.029148400 C11 C -0.050024200 0.554426010 0.605019670 C12 C -0.012143890 0.523544520 0.253238030 C13 C 0.110898300 0.528943140 0.191959440 C14 C 0.094482390 0.630307060 0.082741670 C15 C 0.044725410 0.527505380 0.089166660 C16 C 0.025650930 0.535710010 0.213261930 C17 C 0.161609240 0.476406330 0.179938060 C18 C 0.051382850 0.558437150 0.290648270 C19 C 0.148691640 0.514490340 0.224799240 C20 C 0.081418720 0.591927020 0.114699630 C21 C 0.149608610 0.413252220 0.054884420 C22 C 0.043379010 0.585432840 -0.071960680 C23 C 0.097857370 0.469034050 0.070825040 C24 C 0.085200050 0.506198950 0.114517450 C25 C 0.136314710 0.453451900 0.102755640 C26 C 0.212818000 0.424173270 0.169153450 C27 C 0.058068410 0.682453030 -0.251060750 C28 C -0.076406250 0.532607560 0.536446000 C29 C 0.190001400 0.400590510 0.094661080 N1 N 0.094406180 0.685385850 -0.064022120 N2 N -0.012635400 0.566089240 0.562882950 N3 N 0.199440980 0.460996060 0.211195390 H1 H 0.111893320 0.586871020 0.291437160 H2 H 0.112724230 0.701283800 -0.008070350 H3 H 0.059013300 0.586197270 0.465776650 H4 H 0.005959130 0.582297500 0.617209840 H5 H -0.032812400 0.506088920 0.196849900 H6 H 0.114243520 0.647763430 0.142281050 H7 H 0.024914780 0.509998400 0.029509440 H8 H 0.168446610 0.531966730 0.284304490 H9 H 0.023684380 0.569053540 -0.134028860 H10 H 0.079110040 0.450626930 0.011249510 H11 H 0.217490260 0.477472360 0.266432170 H12 H 0.201440990 0.371597890 0.062919700 H13 H -0.105776820 0.523839240 0.572378860 H14 H 0.049298480 0.696628070 -0.335736860 H15 H -0.056975160 0.563876710 0.696915860 H16 H 0.094381320 0.732528580 -0.189441120 H17 H 0.242887670 0.415276510 0.199662620 O1 O 0.020348500 0.622772280 -0.294622730 O2 O 0.128004290 0.392785320 -0.012542770 O3 O -0.089370970 0.500497160 0.347949680 #END data_TH1_01786 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 22.9649 _cell_length_b 11.1526 _cell_length_c 59.7017 _cell_angle_alpha 90.0 _cell_angle_beta 26.7903 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.098667490 0.167021860 0.130037190 C2 C 0.313196410 0.628102260 0.031190250 C3 C -0.169939360 0.280286930 0.273304060 C4 C 0.156998040 0.319839170 0.078948480 C5 C 0.209864080 0.432636890 0.055338500 C6 C -0.427474940 0.207286230 0.361115540 C7 C 0.042246600 0.276920000 0.183621350 C8 C -0.257129290 0.322771470 0.321377920 C9 C 0.257224300 0.508955150 0.055962030 C10 C -0.215643860 0.204859480 0.271837510 C11 C 0.266642400 0.578934900 0.007934240 C12 C 0.251123030 0.471166240 0.080521290 C13 C 0.208145210 0.110157640 0.105922570 C14 C -0.132099030 0.165100420 0.226038860 C15 C 0.185536650 0.306410980 0.131733260 C16 C 0.199553790 0.361108540 0.103586330 C17 C 0.360907100 -0.041522200 0.064125500 C18 C 0.152338200 0.285325630 0.102679960 C19 C 0.259619800 -0.002293720 0.084915570 C20 C -0.004882530 0.201188610 0.182670340 C21 C 0.515625990 -0.007436260 0.042976310 C22 C -0.039432850 0.315632760 0.228355930 C23 C 0.354259250 0.147406910 0.086519270 C24 C 0.255393580 0.185841510 0.106830380 C25 C 0.408847330 0.032959030 0.064785070 C26 C 0.513089590 -0.194670970 0.022263610 C27 C -0.389725420 0.279843650 0.365127990 C28 C 0.313817000 0.656544650 0.007150120 C29 C 0.563597540 -0.127554980 0.021677900 N1 N -0.344125280 0.170228450 0.316132170 N2 N 0.215969170 0.470079960 0.031150450 N3 N 0.414808460 -0.154110070 0.042715770 H1 H 0.062246920 0.108593120 0.129328100 H2 H -0.376620840 0.116253300 0.314995430 H3 H 0.120706030 0.261613750 0.078252360 H4 H 0.182018630 0.415330590 0.030753290 H5 H 0.288372190 0.531990110 0.080335280 H6 H -0.168333980 0.106900540 0.225314450 H7 H 0.221892760 0.364755890 0.132444590 H8 H 0.223314080 -0.060474000 0.084218310 H9 H -0.007244770 0.373727720 0.230748050 H10 H 0.393307650 0.202576340 0.086438930 H11 H 0.380354960 -0.207254860 0.042285380 H12 H 0.641334770 -0.162181360 0.005217150 H13 H 0.353287560 0.742032090 -0.011534770 H14 H -0.457986750 0.307621910 0.401263330 H15 H 0.266301310 0.598487880 -0.009720320 H16 H -0.525543910 0.174495770 0.393189710 H17 H 0.547466170 -0.284078510 0.006624810 O1 O -0.219131010 0.388590720 0.323435070 O2 O 0.558732660 0.056158980 0.043199340 O3 O 0.354952460 0.695944250 0.031333690 #END data_TH1_01787 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 +z,+x,+y 3 +y,+z,+x 4 -x,-y,-z 5 -z,-x,-y 6 -y,-z,-x _cell_length_a 21.0163 _cell_length_b 21.0163 _cell_length_c 21.0163 _cell_angle_alpha 117.0319 _cell_angle_beta 117.0319 _cell_angle_gamma 117.0319 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.884884680 0.129601640 0.234978490 C2 C 1.042387680 0.453983130 0.655295250 C3 C 1.157792220 0.417151660 0.344157030 C4 C 0.952008150 0.204980040 0.417185950 C5 C 0.990085950 0.285335590 0.518686050 C6 C 1.305804260 0.438617620 0.357582830 C7 C 0.996097070 0.310542610 0.301186970 C8 C 1.249954980 0.518511060 0.382454720 C9 C 1.002314260 0.368808510 0.548485590 C10 C 1.144964470 0.333494700 0.315154790 C11 C 1.053215800 0.360114770 0.689699910 C12 C 0.975995670 0.371080140 0.475501950 C13 C 0.758603500 0.057556270 0.121590420 C14 C 1.057247430 0.237712190 0.278924370 C15 C 0.906780870 0.283031450 0.288117610 C16 C 0.938825780 0.292725200 0.376407200 C17 C 0.534524430 -0.125504510 -0.092762150 C18 C 0.926906460 0.209336740 0.347477570 C19 C 0.642505060 -0.074138320 0.001780460 C20 C 0.984150030 0.227148340 0.272304870 C21 C 0.431792040 -0.096676340 -0.164254070 C22 C 1.081755960 0.403967400 0.336525740 C23 C 0.664932840 0.090553080 0.058001090 C24 C 0.770426710 0.140858550 0.150391870 C25 C 0.544991680 -0.043621100 -0.065330220 C26 C 0.309940810 -0.310192220 -0.307899980 C27 C 1.322818680 0.522078650 0.386688390 C28 C 1.066804700 0.442514090 0.723322350 C29 C 0.313454620 -0.236880840 -0.287807830 N1 N 1.219925270 0.346705010 0.322753610 N2 N 1.016080280 0.283333200 0.590697480 N3 N 0.416369430 -0.257505270 -0.214222160 H1 H 0.875711790 0.065288990 0.212706950 H2 H 1.210587690 0.286740990 0.301957980 H3 H 0.942863310 0.140908530 0.394972340 H4 H 1.007275630 0.223537140 0.569211590 H5 H 0.986314240 0.436404840 0.500868230 H6 H 1.048078190 0.173630630 0.256731910 H7 H 0.915950160 0.347254680 0.310362730 H8 H 0.633403080 -0.138171050 -0.020375070 H9 H 1.093902490 0.469850970 0.359446920 H10 H 0.669820220 0.150979440 0.076076050 H11 H 0.409100280 -0.315915060 -0.233640330 H12 H 0.227588730 -0.281452630 -0.363883100 H13 H 1.096344920 0.502018160 0.802140000 H14 H 1.391543160 0.593747830 0.413926420 H15 H 1.070904370 0.350256290 0.739089410 H16 H 1.359043360 0.439799700 0.360190580 H17 H 0.222936220 -0.414464680 -0.399021340 O1 O 1.262568270 0.592398840 0.408147580 O2 O 0.438967100 -0.026884590 -0.142225840 O3 O 1.053641280 0.527453520 0.682799370 #END data_TH1_01788 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,+y,1/2-z 4 1/2-x,1/2-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,-y,1/2+z 8 1/2+x,1/2+y,1/2-z _cell_length_a 35.9337 _cell_length_b 10.5919 _cell_length_c 13.703 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.870092540 0.030057240 0.550527750 C2 C 0.879931420 0.481563720 0.312505150 C3 C 0.971374410 -0.156832260 0.462800230 C4 C 0.868019680 0.273923220 0.537862980 C5 C 0.870594670 0.381457950 0.477586600 C6 C 1.022140190 -0.246985110 0.599925710 C7 C 0.913338770 -0.051398380 0.427208820 C8 C 1.005713240 -0.220338540 0.427332690 C9 C 0.877164410 0.368853170 0.376796760 C10 C 0.964439990 -0.142184440 0.563256130 C11 C 0.869061110 0.607328170 0.460172170 C12 C 0.881146330 0.247222560 0.336819740 C13 C 0.839871920 -0.046408400 0.499004720 C14 C 0.931781380 -0.081825600 0.596067130 C15 C 0.882255940 0.004194980 0.364454440 C16 C 0.878643060 0.142162500 0.395538300 C17 C 0.783540570 -0.166829940 0.483981350 C18 C 0.872034390 0.156139240 0.496642390 C19 C 0.808875390 -0.098568450 0.542205860 C20 C 0.906711610 -0.037308990 0.528294720 C21 C 0.763254050 -0.253342250 0.321080940 C22 C 0.945228380 -0.110339350 0.395318800 C23 C 0.821704120 -0.127148420 0.341187220 C24 C 0.846462120 -0.060499620 0.397901390 C25 C 0.789774350 -0.181560730 0.383217720 C26 C 0.727025180 -0.287211990 0.470603500 C27 C 1.030486240 -0.264121770 0.504451250 C28 C 0.875329160 0.601799520 0.362799600 C29 C 0.731369130 -0.304879530 0.373374280 N1 N 0.990222240 -0.188031590 0.629491550 N2 N 0.866696660 0.501277070 0.516724350 N3 N 0.752096130 -0.220493790 0.525142670 H1 H 0.864995400 0.040899200 0.628529620 H2 H 0.985203640 -0.177449560 0.701335850 H3 H 0.862943990 0.284680520 0.615562710 H4 H 0.861999400 0.510074660 0.588861250 H5 H 0.886185770 0.240713500 0.258986520 H6 H 0.926692590 -0.071004600 0.673755760 H7 H 0.887348350 -0.006629510 0.286571770 H8 H 0.803807790 -0.087758590 0.619904860 H9 H 0.951382150 -0.123102740 0.318505850 H10 H 0.825705980 -0.140197030 0.263430550 H11 H 0.747691240 -0.209836410 0.597256610 H12 H 0.711041750 -0.358146190 0.332228080 H13 H 0.877055470 0.687423250 0.320034630 H14 H 1.055968880 -0.311128380 0.483379050 H15 H 0.865566890 0.695760650 0.498799190 H16 H 1.040197000 -0.278858490 0.658230250 H17 H 0.703523890 -0.324770640 0.510698410 O1 O 1.012268040 -0.233996170 0.340054890 O2 O 0.768202060 -0.267272170 0.233103640 O3 O 0.885658530 0.472545430 0.224470080 #END data_TH1_01789 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,-z _cell_length_a 23.4239 _cell_length_b 10.7599 _cell_length_c 15.5459 _cell_angle_alpha 90.0 _cell_angle_beta 136.0625 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.025484500 0.538782330 0.812252030 C2 C -0.165487190 0.361006160 0.314933320 C3 C -0.097768150 0.887256150 0.725655660 C4 C -0.058867190 0.362603910 0.649258920 C5 C -0.104937960 0.322748780 0.527540420 C6 C -0.152691850 0.952096630 0.829892760 C7 C -0.030397890 0.739636070 0.705268690 C8 C -0.139761300 1.008898210 0.691649180 C9 C -0.117023620 0.402013620 0.443521760 C10 C -0.085759980 0.806107520 0.808576170 C11 C -0.184031090 0.163540200 0.371363510 C12 C -0.082455180 0.521899230 0.482631580 C13 C 0.106275720 0.578644330 0.857954080 C14 C -0.045848480 0.690992440 0.840181850 C15 C 0.004039770 0.687089210 0.658745230 C16 C -0.037475190 0.560957700 0.601391390 C17 C 0.252560900 0.588621500 0.996120560 C18 C -0.025796600 0.480430830 0.684847930 C19 C 0.184011550 0.543228070 0.967600890 C20 C -0.018726500 0.659007730 0.788662770 C21 C 0.313679300 0.717380840 0.942996460 C22 C -0.069361750 0.851955230 0.674532170 C23 C 0.161648150 0.703433840 0.802581240 C24 C 0.094672270 0.659226590 0.774595280 C25 C 0.241858560 0.668918950 0.913917910 C26 C 0.399244470 0.597307650 1.135865400 C27 C -0.166181330 1.034343150 0.750826310 C28 C -0.197949960 0.235074790 0.286064870 C29 C 0.393234550 0.674732580 1.060938130 N1 N -0.113784530 0.841099940 0.858734890 N2 N -0.139047790 0.204831500 0.488778930 N3 N 0.331570020 0.554825750 1.105624320 H1 H 0.034470690 0.476614500 0.876599400 H2 H -0.105125620 0.782892790 0.918048330 H3 H -0.049903570 0.300711110 0.713381980 H4 H -0.130326320 0.148273520 0.549048620 H5 H -0.092884070 0.580671110 0.415741430 H6 H -0.036884170 0.629038640 0.904272350 H7 H -0.004938690 0.749166150 0.594491600 H8 H 0.192941340 0.481309470 1.031679250 H9 H -0.079549600 0.916491810 0.611004850 H10 H 0.155481910 0.765377840 0.741279230 H11 H 0.339084170 0.497362110 1.164307380 H12 H 0.447944950 0.706744090 1.087474340 H13 H -0.233802550 0.199737910 0.193901030 H14 H -0.197152400 1.121416320 0.729856770 H15 H -0.207632650 0.069779390 0.351628360 H16 H -0.171869590 0.969374250 0.874733780 H17 H 0.457797830 0.564638170 1.223807810 O1 O -0.150835470 1.080918860 0.619503450 O2 O 0.305629600 0.787506450 0.872554390 O3 O -0.176738080 0.428749200 0.240294220 #END data_TH1_01790 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,-z _cell_length_a 17.9939 _cell_length_b 12.3099 _cell_length_c 13.2163 _cell_angle_alpha 90.0 _cell_angle_beta 104.7511 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.334970030 0.422905600 0.255721240 C2 C 0.608824920 0.523702530 0.118850580 C3 C 0.161088300 0.510201670 -0.022535670 C4 C 0.467919400 0.363497960 0.233259200 C5 C 0.533603440 0.391026420 0.199059900 C6 C 0.041966280 0.368333400 -0.113086170 C7 C 0.275887700 0.548182140 0.113713260 C8 C 0.103128850 0.545675530 -0.118419590 C9 C 0.539832920 0.493753030 0.155182790 C10 C 0.156329410 0.407410000 0.022028320 C11 C 0.657454190 0.341572740 0.175666490 C12 C 0.479502800 0.568861370 0.145836000 C13 C 0.331577120 0.515903270 0.330949200 C14 C 0.211603780 0.374622690 0.112974020 C15 C 0.345071250 0.613315780 0.174885430 C16 C 0.415350960 0.542133210 0.179168250 C17 C 0.321790090 0.600020480 0.490987550 C18 C 0.409822100 0.438695220 0.223097480 C19 C 0.324021470 0.505485570 0.431592140 C20 C 0.270438430 0.444739420 0.157676090 C21 C 0.324910590 0.803822310 0.510122770 C22 C 0.221885360 0.580047210 0.024949740 C23 C 0.334877930 0.711562300 0.345169000 C24 C 0.337062130 0.619385630 0.287081540 C25 C 0.327196530 0.703555100 0.448238440 C26 C 0.311883030 0.682554990 0.651966160 C27 C 0.043204060 0.465984000 -0.159851940 C28 C 0.667052990 0.438857780 0.132819090 C29 C 0.316789110 0.784463390 0.615573600 N1 N 0.096435030 0.338849570 -0.024879860 N2 N 0.593058340 0.317271040 0.208134750 N3 N 0.314226980 0.592393400 0.592435580 H1 H 0.330734280 0.343084540 0.289602790 H2 H 0.093141170 0.265336930 0.007140580 H3 H 0.463676010 0.283997990 0.267009270 H4 H 0.588477280 0.243812660 0.239547920 H5 H 0.486046080 0.647237730 0.111718760 H6 H 0.207407920 0.295122350 0.146749910 H7 H 0.349298240 0.693012820 0.141047290 H8 H 0.319798630 0.425965810 0.465314840 H9 H 0.223929000 0.658626060 -0.011265050 H10 H 0.338894150 0.792430690 0.314531750 H11 H 0.310367300 0.518229090 0.622866090 H12 H 0.314751550 0.854183600 0.664593450 H13 H 0.718669740 0.455634360 0.107885250 H14 H -0.000723670 0.486923980 -0.229591080 H15 H 0.700073810 0.277566030 0.186680200 H16 H -0.002082340 0.308101420 -0.142720160 H17 H 0.305832950 0.666576310 0.730069300 O1 O 0.106292350 0.634957570 -0.158473600 O2 O 0.329514730 0.894826540 0.474240860 O3 O 0.615327250 0.612835460 0.080355390 #END data_TH1_01791 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 +z,+x,+y 3 +y,+z,+x 4 -x,-y,-z 5 -z,-x,-y 6 -y,-z,-x _cell_length_a 18.0446 _cell_length_b 18.0446 _cell_length_c 18.0446 _cell_angle_alpha 111.358 _cell_angle_beta 111.358 _cell_angle_gamma 111.358 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.352767730 0.130323530 0.668073770 C2 C 0.702657390 0.518878480 0.972359410 C3 C 0.262247920 0.158310810 0.428855910 C4 C 0.536187330 0.242143440 0.806493500 C5 C 0.619693710 0.337720500 0.879762290 C6 C 0.216448860 0.024467700 0.251192550 C7 C 0.314330130 0.212387060 0.593322400 C8 C 0.231547580 0.172460480 0.349559780 C9 C 0.615079650 0.417759670 0.895309990 C10 C 0.268233950 0.079280210 0.415118550 C11 C 0.789862550 0.446105580 1.009199490 C12 C 0.525817510 0.401151030 0.836633680 C13 C 0.281219240 0.130704780 0.694114280 C14 C 0.297417550 0.066565740 0.490816590 C15 C 0.342308430 0.277014730 0.695329390 C16 C 0.444241790 0.307918400 0.765086600 C17 C 0.163172860 0.073858530 0.727829800 C18 C 0.449867950 0.228181280 0.750235850 C19 C 0.226038650 0.062883460 0.703278830 C20 C 0.320032680 0.132705900 0.578568720 C21 C 0.090756020 0.165205690 0.768701450 C22 C 0.285828620 0.224678370 0.519356110 C23 C 0.214104240 0.220984570 0.732896540 C24 C 0.275497650 0.210387190 0.708933980 C25 C 0.156789370 0.152873920 0.742785250 C26 C 0.045038930 0.015610240 0.761329540 C27 C 0.209183000 0.098820540 0.259614520 C28 C 0.790388910 0.526187440 1.027917390 C29 C 0.035459640 0.089849950 0.776677710 N1 N 0.244985740 0.014088860 0.325978100 N2 N 0.707642550 0.354291120 0.937604290 N3 N 0.106673740 0.006940210 0.737601900 H1 H 0.357153500 0.068831440 0.656645580 H2 H 0.249318280 -0.042407800 0.316308480 H3 H 0.540524710 0.180872250 0.795083900 H4 H 0.710778140 0.296913720 0.926348490 H5 H 0.524673820 0.464298250 0.850426140 H6 H 0.301796880 0.005325980 0.479466490 H7 H 0.337931540 0.338414260 0.706735500 H8 H 0.230419670 0.001637550 0.691884210 H9 H 0.280483980 0.284739070 0.527610770 H10 H 0.207515870 0.280984690 0.744875590 H11 H 0.111356460 -0.049542120 0.726866730 H12 H -0.013940410 0.094691250 0.795347670 H13 H 0.856633810 0.597868910 1.085071590 H14 H 0.186402400 0.105043680 0.199105650 H15 H 0.854307460 0.450095700 1.049704290 H16 H 0.200141900 -0.030917560 0.184964110 H17 H 0.004578490 -0.041032170 0.766927050 O1 O 0.225900580 0.240911040 0.360116940 O2 O 0.084135420 0.233581920 0.782006050 O3 O 0.700126010 0.589618570 0.987026380 #END data_TH1_01792 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 +z,+x,+y 3 +y,+z,+x 4 -x,-y,-z 5 -z,-x,-y 6 -y,-z,-x _cell_length_a 21.1357 _cell_length_b 21.1357 _cell_length_c 21.1357 _cell_angle_alpha 115.9867 _cell_angle_beta 115.9867 _cell_angle_gamma 115.9867 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.775639240 0.542340530 0.038533020 C2 C 0.701709730 0.308984530 -0.316600930 C3 C 1.060062480 0.885193860 0.248499200 C4 C 0.639380060 0.386848290 -0.174034010 C5 C 0.624756870 0.332188220 -0.257972550 C6 C 1.062251790 1.033379220 0.321878860 C7 C 0.963628840 0.699945610 0.143280120 C8 C 1.160949500 1.002203290 0.320721350 C9 C 0.716113910 0.365998580 -0.228820840 C10 C 0.967370010 0.849368720 0.217492820 C11 C 0.503302760 0.189665980 -0.453828000 C12 C 0.822549740 0.455311100 -0.114511890 C13 C 0.828045200 0.531980560 0.104221680 C14 C 0.872146460 0.738218850 0.148986010 C15 C 0.945862570 0.606455090 0.094636130 C16 C 0.836979960 0.508760030 -0.032473940 C17 C 0.850829500 0.489234860 0.194398140 C18 C 0.744533060 0.473971160 -0.062891410 C19 C 0.792966480 0.493537090 0.133293720 C20 C 0.871109850 0.665049060 0.112760880 C21 C 1.004733510 0.519498600 0.289742440 C22 C 1.056498880 0.808462820 0.210153220 C23 C 0.976909500 0.562538890 0.194366110 C24 C 0.920539440 0.566801670 0.134733590 C25 C 0.943063760 0.523657460 0.225304210 C26 C 0.872138970 0.445877870 0.284220210 C27 C 1.154102220 1.073175170 0.354724230 C28 C 0.587559930 0.218002020 -0.431522070 C29 C 0.961403410 0.477697580 0.316542200 N1 N 0.971119210 0.925069250 0.255355030 N2 N 0.520118520 0.244287110 -0.370532520 N3 N 0.817720440 0.451020910 0.224971520 H1 H 0.704283250 0.515467150 0.015014720 H2 H 0.904701880 0.899255300 0.233067930 H3 H 0.568327390 0.360109290 -0.197423260 H4 H 0.454869870 0.220238780 -0.391198970 H5 H 0.891162010 0.479330720 -0.094839550 H6 H 0.801050860 0.711413470 0.125538510 H7 H 1.017112250 0.633293370 0.118118670 H8 H 0.721891970 0.466782530 0.109861070 H9 H 1.129198610 0.838645990 0.235502880 H10 H 1.048218770 0.588433160 0.219434170 H11 H 0.751702810 0.426433800 0.202769900 H12 H 1.002690200 0.472645290 0.363365920 H13 H 0.571579460 0.173170160 -0.499291040 H14 H 1.224890820 1.159309560 0.407379900 H15 H 0.417981480 0.122322630 -0.538646120 H16 H 1.055638650 1.084836950 0.346295700 H17 H 0.838765090 0.414616340 0.303351720 O1 O 1.242592650 1.035039450 0.348645110 O2 O 1.085369440 0.549168790 0.317507170 O3 O 0.780320080 0.337246410 -0.292888740 #END data_TH1_01793 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,-z _cell_length_a 11.5212 _cell_length_b 8.9989 _cell_length_c 18.0487 _cell_angle_alpha 90.0 _cell_angle_beta 118.3868 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.621800890 0.423944810 0.775621780 C2 C 0.247094180 0.281101370 0.429750870 C3 C 0.808202720 -0.003629930 0.859026790 C4 C 0.520272870 0.484920270 0.616685370 C5 C 0.427914300 0.446615880 0.533446560 C6 C 1.081889710 -0.033812370 0.940282110 C7 C 0.615926030 0.154080080 0.792522080 C8 C 0.865714060 -0.154424670 0.886077860 C9 C 0.344873610 0.322568900 0.517263580 C10 C 0.889446010 0.121681020 0.873881390 C11 C 0.328981400 0.496249070 0.384867680 C12 C 0.355219440 0.236989900 0.585400960 C13 C 0.534164030 0.436120100 0.817617960 C14 C 0.833839570 0.264154610 0.847967470 C15 C 0.469465550 0.194115270 0.747401750 C16 C 0.445307260 0.274204910 0.666682910 C17 C 0.444328530 0.546906980 0.900381640 C18 C 0.528106670 0.399062040 0.682064910 C19 C 0.531418250 0.553059770 0.865970920 C20 C 0.698629890 0.279002590 0.807830630 C21 C 0.269114050 0.415513010 0.921577790 C22 C 0.670373000 0.015110400 0.817862150 C23 C 0.366424790 0.305474540 0.835944780 C24 C 0.451366880 0.311284140 0.802312500 C25 C 0.361356230 0.423245760 0.885621520 C26 C 0.355747610 0.659890190 0.983528440 C27 C 1.009421340 -0.158775880 0.927944510 C28 C 0.246287750 0.378483050 0.364983230 C29 C 0.273425860 0.544337120 0.971767680 N1 N 1.025050670 0.102890530 0.914403250 N2 N 0.417529060 0.530604010 0.466263860 N3 N 0.439133460 0.662633260 0.949300650 H1 H 0.685663290 0.520284440 0.787451010 H2 H 1.082995130 0.192707980 0.924968410 H3 H 0.583906160 0.580870050 0.628495850 H4 H 0.477050180 0.619310470 0.477989040 H5 H 0.289904500 0.142190870 0.570841840 H6 H 0.897412610 0.360147950 0.859736660 H7 H 0.405706780 0.097914440 0.735589540 H8 H 0.595049370 0.649000520 0.877746250 H9 H 0.610553990 -0.083554030 0.807369510 H10 H 0.301307400 0.211869910 0.825762110 H11 H 0.498591590 0.751006540 0.959781380 H12 H 0.208610310 0.545452340 0.999696400 H13 H 0.177318320 0.354189920 0.299961250 H14 H 1.057317290 -0.265338530 0.949150020 H15 H 0.329801450 0.569836420 0.337625840 H16 H 1.188720690 -0.034855560 0.971254960 H17 H 0.360331950 0.756530010 1.020604750 O1 O 0.796547910 -0.265057340 0.873684200 O2 O 0.196017380 0.308647170 0.909454810 O3 O 0.173848510 0.173338690 0.414340860 #END data_TH1_01794 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,+z 3 1/4-x,1/4+y,1/4+z 4 1/4+x,1/4-y,1/4+z 5 +x,1/2+y,1/2+z 6 -x,1/2-y,1/2+z 7 1/4-x,3/4+y,3/4+z 8 1/4+x,3/4-y,3/4+z 9 1/2+x,+y,1/2+z 10 1/2-x,-y,1/2+z 11 3/4-x,1/4+y,3/4+z 12 3/4+x,1/4-y,3/4+z 13 1/2+x,1/2+y,+z 14 1/2-x,1/2-y,+z 15 3/4-x,3/4+y,1/4+z 16 3/4+x,3/4-y,1/4+z _cell_length_a 31.3023 _cell_length_b 25.8068 _cell_length_c 14.0635 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.126769240 0.367302020 0.482838360 C2 C 0.192831920 0.330993140 0.862305500 C3 C 0.070169500 0.518093490 0.523489010 C4 C 0.190118350 0.342022300 0.591838850 C5 C 0.204996610 0.333554220 0.685187230 C6 C 0.087876450 0.600137970 0.400739270 C7 C 0.080760210 0.428622910 0.568058710 C8 C 0.049514740 0.569016700 0.541782360 C9 C 0.177503950 0.339818240 0.763543110 C10 C 0.098079610 0.511138590 0.446066520 C11 C 0.262317870 0.310450560 0.790861650 C12 C 0.134855860 0.354687540 0.747505860 C13 C 0.088059890 0.331326890 0.478591260 C14 C 0.117483310 0.462676200 0.429387170 C15 C 0.075308850 0.379147110 0.626450000 C16 C 0.120279470 0.362971200 0.656447750 C17 C 0.042146750 0.265308010 0.415054580 C18 C 0.148220130 0.356542450 0.578384660 C19 C 0.079481900 0.295654750 0.408318420 C20 C 0.108724200 0.422158250 0.490047650 C21 C -0.025444130 0.239527830 0.500228740 C22 C 0.061849450 0.475950060 0.584225490 C23 C 0.023661980 0.308086810 0.563057590 C24 C 0.060085050 0.337740980 0.556598290 C25 C 0.014023240 0.271309640 0.492362620 C26 C -0.003375610 0.199097860 0.350134800 C27 C 0.060754680 0.609416360 0.473823140 C28 C 0.237566850 0.315795510 0.869246590 C29 C -0.031731090 0.202936350 0.422539210 N1 N 0.106207090 0.552684290 0.386419820 N2 N 0.246952790 0.318930600 0.701191760 N3 N 0.032575590 0.229088330 0.345585840 H1 H 0.148341850 0.362338890 0.422637420 H2 H 0.126187380 0.547620450 0.331064520 H3 H 0.211595960 0.337084530 0.531854440 H4 H 0.266569160 0.314474040 0.645021770 H5 H 0.114503480 0.359187980 0.809319480 H6 H 0.138973490 0.457714550 0.369431600 H7 H 0.053769960 0.384106740 0.686560730 H8 H 0.100975070 0.290723190 0.348359860 H9 H 0.040218250 0.482562540 0.643182380 H10 H 0.001367440 0.311774270 0.621649400 H11 H 0.052743550 0.224859250 0.290331800 H12 H -0.059887460 0.178660660 0.424112740 H13 H 0.250663570 0.308809720 0.939248970 H14 H 0.046767380 0.647391770 0.483258640 H15 H 0.295609750 0.299186000 0.794610030 H16 H 0.096601560 0.629659690 0.349549500 H17 H -0.007505860 0.172147020 0.291809270 O1 O 0.025096900 0.575861390 0.608913720 O2 O -0.050372230 0.244193960 0.567059080 O3 O 0.169362400 0.336269630 0.931555750 #END data_TH1_01795 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 -x,-y,-z 4 +x,-y,1/2+z _cell_length_a 11.2015 _cell_length_b 9.08 _cell_length_c 29.7447 _cell_angle_alpha 90.0 _cell_angle_beta 99.1676 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.746478710 0.860173810 0.388126260 C2 C 0.673910170 0.731346560 0.572824610 C3 C 0.375806890 0.859198730 0.320694300 C4 C 0.786984000 0.925733070 0.473948080 C5 C 0.767224900 0.890873270 0.518368350 C6 C 0.281481130 1.091225290 0.264677420 C7 C 0.544842770 0.749524330 0.369872100 C8 C 0.247237140 0.851507610 0.298523460 C9 C 0.695377950 0.769188320 0.526131930 C10 C 0.448891760 0.980536780 0.313728890 C11 C 0.800762080 0.945008350 0.598537180 C12 C 0.643347140 0.682504050 0.488894790 C13 C 0.795958310 0.714957410 0.372813630 C14 C 0.570701610 0.986661190 0.334920290 C15 C 0.613303410 0.634678290 0.401562480 C16 C 0.662529570 0.716365310 0.445517050 C17 C 0.932544150 0.555478110 0.341395250 C18 C 0.734877390 0.838863910 0.438190310 C19 C 0.899302800 0.697869150 0.353717950 C20 C 0.617254290 0.872006890 0.362589100 C21 C 0.895480420 0.281812380 0.335614480 C22 C 0.425975020 0.743732460 0.349159330 C23 C 0.756232550 0.453494810 0.368057650 C24 C 0.723645560 0.592387540 0.380103540 C25 C 0.861334250 0.432497260 0.348472210 C26 C 1.070499050 0.397793510 0.309803920 C27 C 0.206362740 0.977837630 0.269940230 C28 C 0.732694120 0.829638420 0.608335930 C29 C 1.006082570 0.275005980 0.315683850 N1 N 0.399267320 1.094003890 0.285699270 N2 N 0.818286660 0.975997930 0.555078960 N3 N 1.035919570 0.534478080 0.322110280 H1 H 0.802300710 0.954704700 0.382493720 H2 H 0.451726820 1.180716700 0.280762720 H3 H 0.842577700 1.019885800 0.468322450 H4 H 0.869657190 1.063019810 0.549444730 H5 H 0.588503210 0.589604430 0.496004210 H6 H 0.626338560 1.080799240 0.329319880 H7 H 0.557557920 0.540297510 0.407186270 H8 H 0.954881320 0.792053460 0.348109330 H9 H 0.367346610 0.651888530 0.353825890 H10 H 0.703358430 0.356596450 0.373056140 H11 H 1.086737220 0.622630930 0.317076930 H12 H 1.035800490 0.168398400 0.305593090 H13 H 0.720530300 0.807995920 0.643075030 H14 H 0.113605650 0.978874860 0.252850040 H15 H 0.845136840 1.019199960 0.624459480 H16 H 0.252745410 1.185993650 0.243586220 H17 H 1.152870150 0.394907600 0.295060160 O1 O 0.182038020 0.746684670 0.304178910 O2 O 0.834570670 0.173201150 0.341496700 O3 O 0.611521360 0.625738000 0.580292350 #END data_TH1_01796 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 59.7904 _cell_length_b 14.4249 _cell_length_c 10.4279 _cell_angle_alpha 90.0 _cell_angle_beta 49.5907 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.346563470 0.951478480 0.328692920 C2 C 0.248317580 0.909500790 0.344635940 C3 C 0.418417410 0.927495200 -0.205995630 C4 C 0.296858040 1.012125660 0.426516830 C5 C 0.273356170 0.999552220 0.427540370 C6 C 0.463502410 1.058144890 -0.380716090 C7 C 0.372941570 0.873600230 0.056165930 C8 C 0.442498470 0.914844840 -0.390238430 C9 C 0.272984050 0.923483190 0.344408710 C10 C 0.418224900 1.003550310 -0.120730640 C11 C 0.227163360 1.051661260 0.513671090 C12 C 0.296432460 0.859950460 0.259993250 C13 C 0.347074900 0.858504820 0.396902570 C14 C 0.395280370 1.014849440 0.054013940 C15 C 0.346402420 0.810306190 0.174059200 C16 C 0.319389130 0.872113370 0.258855420 C17 C 0.348025840 0.755140440 0.573836970 C18 C 0.319491750 0.948798080 0.342845300 C19 C 0.347585620 0.846075710 0.525914730 C20 C 0.373013710 0.950285930 0.140266940 C21 C 0.348405150 0.581910120 0.540700590 C22 C 0.395354510 0.862682210 -0.114390050 C23 C 0.347416320 0.693065350 0.359891980 C24 C 0.346987720 0.781768350 0.312944120 C25 C 0.347943950 0.678126390 0.491266670 C26 C 0.348985700 0.652892470 0.752379270 C27 C 0.465008010 0.986641800 -0.470239410 C28 C 0.225458530 0.980072630 0.436292600 C29 C 0.348935380 0.575897280 0.678227200 N1 N 0.440950560 1.067221020 -0.211217970 N2 N 0.250253470 1.061972360 0.510473590 N3 N 0.348548580 0.740225040 0.703066990 H1 H 0.346631550 1.010659760 0.393508280 H2 H 0.440768720 1.121587280 -0.149952570 H3 H 0.296934960 1.071066650 0.491057430 H4 H 0.250565960 1.116354300 0.569864610 H5 H 0.295494280 0.802133960 0.197201600 H6 H 0.395338990 1.073787770 0.118627750 H7 H 0.346335460 0.751218670 0.109330600 H8 H 0.347655280 0.905039810 0.590442250 H9 H 0.396143910 0.804904640 -0.183704670 H10 H 0.347369050 0.632334610 0.298842380 H11 H 0.348606560 0.795432150 0.761973180 H12 H 0.349291840 0.507738900 0.720094160 H13 H 0.206900560 0.973830100 0.441094850 H14 H 0.483137520 0.981394190 -0.604254260 H15 H 0.210396150 1.104737350 0.582363770 H16 H 0.480014430 1.112126050 -0.437949990 H17 H 0.349375610 0.649801080 0.854700520 O1 O 0.443057290 0.849014310 -0.466865080 O2 O 0.348351220 0.513860860 0.470224730 O3 O 0.247594460 0.843639920 0.272852290 #END data_TH1_01797 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 9.4678 _cell_length_b 10.591 _cell_length_c 38.4253 _cell_angle_alpha 90.0 _cell_angle_beta 65.2092 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.262760890 0.793393140 0.390713300 C2 C 0.646719950 0.970222130 0.236907620 C3 C 0.145596920 1.149955590 0.450336710 C4 C 0.325791040 0.793251280 0.318291330 C5 C 0.421699470 0.838335700 0.281330420 C6 C -0.161583390 1.213267890 0.497456300 C7 C 0.330530290 1.000357620 0.407996710 C8 C 0.113721340 1.274493420 0.470015960 C9 C 0.544801810 0.922056890 0.275750300 C10 C 0.024042710 1.065352760 0.455238520 C11 C 0.487109490 0.842966520 0.213733700 C12 C 0.571031030 0.960326810 0.307616650 C13 C 0.382129790 0.737637440 0.403508720 C14 C 0.055618530 0.947495810 0.436440950 C15 C 0.489515930 0.948079760 0.381169510 C16 C 0.477539160 0.916425420 0.343711520 C17 C 0.496971290 0.581903450 0.429102980 C18 C 0.354316740 0.832377280 0.348919240 C19 C 0.376935120 0.619032960 0.418683480 C20 C 0.207389660 0.916265480 0.413167290 C21 C 0.747591410 0.626526840 0.434978230 C22 C 0.299493310 1.115344950 0.426367610 C23 C 0.622428420 0.785229240 0.408515650 C24 C 0.505369300 0.821631550 0.398331760 C25 C 0.620360270 0.664634170 0.424096240 C26 C 0.609930960 0.424577330 0.454825930 C27 C -0.050174620 1.298886640 0.493977280 C28 C 0.607327310 0.923559080 0.206399940 C29 C 0.731806200 0.499501060 0.450764440 N1 N -0.127290290 1.099677540 0.478843490 N2 N 0.396146220 0.800863780 0.249917530 N3 N 0.495237960 0.463288850 0.444446370 H1 H 0.167701740 0.728553740 0.394714150 H2 H -0.214085220 1.038995290 0.482310050 H3 H 0.231089460 0.728668400 0.322289310 H4 H 0.307992120 0.740959280 0.253977010 H5 H 0.666711090 1.024851270 0.302365810 H6 H -0.039030360 0.882880820 0.440417480 H7 H 0.584423710 1.012829120 0.377174950 H8 H 0.282226950 0.554474000 0.422667250 H9 H 0.390441240 1.182563380 0.423192700 H10 H 0.719004440 0.846697140 0.405027450 H11 H 0.406836230 0.404246340 0.448004070 H12 H 0.820711910 0.466148540 0.459249420 H13 H 0.677160920 0.955168630 0.177452010 H14 H -0.081026100 1.387960860 0.509075070 H15 H 0.456109240 0.807281270 0.191445180 H16 H -0.283917940 1.229713720 0.515120980 H17 H 0.596235450 0.329958970 0.466493520 O1 O 0.218093080 1.349570980 0.466101910 O2 O 0.856148410 0.697307740 0.430848030 O3 O 0.754604770 1.043298330 0.231453500 #END data_TH1_01798 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,+y,1/2-z 4 1/2-x,1/2-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,-y,1/2+z 8 1/2+x,1/2+y,1/2-z _cell_length_a 18.2704 _cell_length_b 18.7215 _cell_length_c 21.6665 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.144143410 0.157681930 0.600190020 C2 C 0.105823150 0.461326400 0.642197310 C3 C 0.298395010 0.164113100 0.449553710 C4 C 0.143041940 0.264647290 0.675987870 C5 C 0.133314310 0.338732500 0.684347450 C6 C 0.427398360 0.084677210 0.452280860 C7 C 0.185501920 0.199623600 0.498784460 C8 C 0.349058210 0.168893090 0.395998540 C9 C 0.116212640 0.383128320 0.633944370 C10 C 0.314791360 0.120568940 0.500672800 C11 C 0.131376660 0.440612390 0.751934790 C12 C 0.108929730 0.352560660 0.574926650 C13 C 0.072578400 0.136564440 0.568622730 C14 C 0.266343670 0.116434000 0.551202330 C15 C 0.112567440 0.238574500 0.506268920 C16 C 0.118407480 0.280265050 0.566680430 C17 C -0.037167920 0.068810010 0.551525680 C18 C 0.135563230 0.236280090 0.617687980 C19 C 0.027216680 0.081269190 0.585752870 C20 C 0.202621760 0.155686170 0.549830750 C21 C -0.122671440 0.099532600 0.464166000 C22 C 0.232851030 0.203590820 0.449506770 C23 C -0.007478220 0.168256330 0.484237290 C24 C 0.055386350 0.180493170 0.517587350 C25 C -0.054927320 0.112159230 0.500607360 C26 C -0.146778820 0.000228000 0.535236220 C27 C 0.414922510 0.125477230 0.401740780 C28 C 0.114882400 0.486249170 0.705465620 C29 C -0.167041080 0.039889390 0.485825500 N1 N 0.379335880 0.081782720 0.500588020 N2 N 0.140463970 0.368968860 0.742369800 N3 N -0.083963440 0.013639730 0.567523080 H1 H 0.157383240 0.123772770 0.639561000 H2 H 0.390957370 0.050659470 0.537212730 H3 H 0.156232450 0.230852370 0.715191440 H4 H 0.152706890 0.337102510 0.778368080 H5 H 0.095744580 0.388178430 0.537080670 H6 H 0.279508900 0.082665210 0.590428820 H7 H 0.099353440 0.272433540 0.466956840 H8 H 0.040423070 0.047500080 0.624969240 H9 H 0.221820630 0.236601380 0.409469090 H10 H -0.022695370 0.200654850 0.444806850 H11 H -0.071147910 -0.017311730 0.603972840 H12 H -0.217074340 0.027933510 0.461227790 H13 H 0.108038040 0.542669220 0.714513600 H14 H 0.454017730 0.126636970 0.364271100 H15 H 0.138307130 0.458135640 0.799220330 H16 H 0.476003710 0.052075850 0.457370390 H17 H -0.179029180 -0.044274790 0.552001450 O1 O 0.335752060 0.206564930 0.351007790 O2 O -0.139103860 0.136720210 0.419611390 O3 O 0.090916480 0.500931900 0.598832700 #END data_TH1_01799 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 1/2-x,1/2+y,-z 4 -x,-y,+z _cell_length_a 26.2981 _cell_length_b 10.7063 _cell_length_c 9.6411 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.903417610 0.527436790 0.786139800 C2 C 0.705574860 0.764160860 0.824975150 C3 C 0.951356610 0.665360310 0.386582120 C4 C 0.839559940 0.661991400 0.925768210 C5 C 0.791110310 0.718172470 0.931339100 C6 C 1.046079040 0.777476930 0.350029390 C7 C 0.890366950 0.565957270 0.537920780 C8 C 0.965382920 0.710744990 0.245921380 C9 C 0.756770890 0.705347750 0.820270660 C10 C 0.984940440 0.678344340 0.499333350 C11 C 0.729864940 0.842532760 1.054794800 C12 C 0.771443260 0.635555640 0.703239760 C13 C 0.889912690 0.391249780 0.756506520 C14 C 0.971246140 0.634948740 0.632265480 C15 C 0.840652150 0.502333240 0.579460410 C16 C 0.818715190 0.580661710 0.697619080 C17 C 0.891474750 0.168658170 0.786860390 C18 C 0.852837370 0.594258580 0.809873310 C19 C 0.907743360 0.288660560 0.827616400 C20 C 0.924448160 0.579567200 0.650264670 C21 C 0.840104240 0.027630330 0.631310670 C22 C 0.903798210 0.608362610 0.408249130 C23 C 0.839971950 0.260343140 0.604594150 C24 C 0.855811140 0.377537290 0.644222220 C25 C 0.857525670 0.153707260 0.675229680 C26 C 0.893608180 -0.054024060 0.819085930 C27 C 1.015586360 0.767885040 0.237315230 C28 C 0.695076730 0.833830180 0.951653310 C29 C 0.861043920 -0.074883670 0.712740610 N1 N 1.031716090 0.734478970 0.477693080 N2 N 0.776569360 0.786934970 1.046358650 N3 N 0.908689390 0.063545070 0.856169450 H1 H 0.929729420 0.537965140 0.872776430 H2 H 1.055687100 0.743670860 0.558516760 H3 H 0.865780610 0.672458410 1.012040100 H4 H 0.801201750 0.795995350 1.125707590 H5 H 0.744144540 0.627451920 0.619478320 H6 H 0.997442360 0.645416050 0.718592740 H7 H 0.814381500 0.491829610 0.492950410 H8 H 0.933954280 0.299179580 0.913902540 H9 H 0.878810910 0.599765190 0.319338740 H10 H 0.813870660 0.245687220 0.519108210 H11 H 0.932979750 0.074461400 0.936013370 H12 H 0.849833110 -0.169028250 0.685914370 H13 H 0.658442920 0.878890730 0.961423960 H14 H 1.028039340 0.802821550 0.137687530 H15 H 0.722748690 0.893855250 1.149650720 H16 H 1.083489290 0.819622120 0.345648540 H17 H 0.909552980 -0.128982480 0.880746630 O1 O 0.936625820 0.700317230 0.146307890 O2 O 0.810531490 0.012645120 0.534223130 O3 O 0.675102570 0.754096250 0.729182950 #END data_TH1_01800 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 10.5166 _cell_length_b 27.1487 _cell_length_c 10.3817 _cell_angle_alpha 90.0 _cell_angle_beta 84.0067 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.670853990 0.337115990 0.170754430 C2 C 0.455138020 0.437488910 0.636216470 C3 C 0.811856630 0.462159210 -0.057592910 C4 C 0.652721820 0.345832350 0.420425650 C5 C 0.598307090 0.371149170 0.531336510 C6 C 1.062153070 0.465379390 -0.175918350 C7 C 0.645900070 0.418696970 0.075101940 C8 C 0.853984990 0.506432570 -0.134922060 C9 C 0.513124000 0.410519130 0.519949420 C10 C 0.895882270 0.422589900 -0.043961840 C11 C 0.576741700 0.381477780 0.762658660 C12 C 0.482864530 0.424342540 0.396116470 C13 C 0.552207220 0.321763800 0.107455730 C14 C 0.854901750 0.380784660 0.029580690 C15 C 0.513680680 0.409763170 0.147078860 C16 C 0.535885630 0.399676910 0.287759880 C17 C 0.411327310 0.267107040 0.008643390 C18 C 0.621287890 0.360201960 0.300546950 C19 C 0.525686570 0.275147360 0.065323310 C20 C 0.731242340 0.379212540 0.088012030 C21 C 0.204536830 0.298039910 -0.064386210 C22 C 0.686062840 0.459468940 0.003281520 C23 C 0.355192140 0.353300530 0.039222240 C24 C 0.466764700 0.361216950 0.094559680 C25 C 0.325424220 0.306074720 -0.004771190 C26 C 0.271666430 0.211726210 -0.090120770 C27 C 0.986246240 0.504654500 -0.192869420 C28 C 0.494244530 0.419614590 0.758459700 C29 C 0.185038670 0.247562240 -0.105893380 N1 N 1.019621210 0.425343680 -0.103977790 N2 N 0.627929230 0.357636420 0.653325100 N3 N 0.381783710 0.220672650 -0.034751880 H1 H 0.736744950 0.306664070 0.180679030 H2 H 1.079581570 0.396988070 -0.094096640 H3 H 0.718361470 0.315498930 0.430267670 H4 H 0.688907760 0.329457440 0.661245120 H5 H 0.416995090 0.454799010 0.390620310 H6 H 0.920500810 0.350443530 0.039493400 H7 H 0.447897300 0.440171630 0.137169080 H8 H 0.591343500 0.244823710 0.075215520 H9 H 0.623729930 0.490534220 -0.009083140 H10 H 0.287094460 0.382516700 0.027491470 H11 H 0.443388650 0.192844060 -0.025057630 H12 H 0.098802160 0.239320240 -0.150069600 H13 H 0.455377430 0.437729240 0.846689650 H14 H 1.022714680 0.535787050 -0.250347770 H15 H 0.606881550 0.367684150 0.852545220 H16 H 1.160633490 0.463396020 -0.218201300 H17 H 0.258832170 0.174022360 -0.120342680 O1 O 0.782175270 0.541315780 -0.147931320 O2 O 0.128427930 0.331539090 -0.076982770 O3 O 0.380702010 0.471919550 0.628302580 #END data_TH1_01801 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,+y,1/2-z 4 1/2-x,1/2-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,-y,1/2+z 8 1/2+x,1/2+y,1/2-z _cell_length_a 10.4854 _cell_length_b 15.7041 _cell_length_c 36.675 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.894719030 0.046726170 0.407682980 C2 C 0.407393890 0.192107840 0.366231510 C3 C 1.069733320 0.266649830 0.457315800 C4 C 0.648043420 0.038317440 0.408086630 C5 C 0.531466010 0.075637850 0.397511040 C6 C 1.179743880 0.258182770 0.526413690 C7 C 0.958867210 0.196907310 0.407910600 C8 C 1.128397720 0.344966900 0.472745030 C9 C 0.529741330 0.152159900 0.377537370 C10 C 1.069359400 0.189684790 0.476980570 C11 C 0.302182390 0.072149390 0.396784770 C12 C 0.646167790 0.191074310 0.368229840 C13 C 0.964193800 0.039313790 0.371208250 C14 C 1.013474340 0.115804790 0.462080930 C15 C 0.894137550 0.188193900 0.370780790 C16 C 0.760038080 0.154743140 0.378529640 C17 C 1.083045940 -0.028748330 0.323424600 C18 C 0.760430010 0.077880570 0.398579410 C19 C 1.022771390 -0.032601840 0.357752380 C20 C 0.959143480 0.120022570 0.427944570 C21 C 1.146713020 0.052199710 0.266934850 C22 C 1.013460910 0.268950780 0.422495520 C23 C 1.022786740 0.119796180 0.317642680 C24 C 0.963916950 0.116154520 0.351142660 C25 C 1.083460230 0.047370450 0.303165180 C26 C 1.202093320 -0.098165810 0.275906870 C27 C 1.183325350 0.334146770 0.508955510 C28 C 0.293840090 0.145588080 0.377566900 C29 C 1.205963030 -0.027034450 0.255051600 N1 N 1.124806170 0.187616900 0.511241500 N2 N 0.416738710 0.037499530 0.406638670 N3 N 1.142843260 -0.099918080 0.309109400 H1 H 0.894962270 -0.012574460 0.423153670 H2 H 1.124432240 0.132478000 0.525263800 H3 H 0.648328540 -0.020748550 0.423497760 H4 H 0.418197870 -0.017248830 0.420933080 H5 H 0.641597910 0.249936580 0.352846880 H6 H 1.013693950 0.056722870 0.477481010 H7 H 0.893893780 0.247408460 0.355336030 H8 H 1.023003620 -0.091658140 0.373170410 H9 H 1.015315170 0.329167310 0.408056150 H10 H 1.024795720 0.177414340 0.301376660 H11 H 1.142431290 -0.154315950 0.323652640 H12 H 1.253609460 -0.027671230 0.228897580 H13 H 0.201762370 0.171395480 0.370181550 H14 H 1.227486690 0.388824530 0.521687320 H15 H 0.218897880 0.036699900 0.405439860 H16 H 1.220038670 0.248923910 0.553318340 H17 H 1.245556190 -0.157605510 0.267535110 O1 O 1.129657050 0.412683380 0.456032600 O2 O 1.148148190 0.117975930 0.248858510 O3 O 0.403887870 0.258818380 0.348818200 #END data_TH1_01802 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,+y,1/2-z 4 1/2-x,1/2-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,-y,1/2+z 8 1/2+x,1/2+y,1/2-z _cell_length_a 22.0492 _cell_length_b 25.172 _cell_length_c 10.43 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.338102100 0.816455370 0.926822440 C2 C 0.376892870 0.847877950 0.382120860 C3 C 0.340368170 0.645206450 0.941880970 C4 C 0.397952870 0.861994690 0.743596980 C5 C 0.405990350 0.868590770 0.610430420 C6 C 0.413230970 0.590792870 1.116396510 C7 C 0.305066990 0.728439080 0.854081100 C8 C 0.338860670 0.586146820 0.941731090 C9 C 0.368844940 0.841235490 0.522762710 C10 C 0.377625620 0.673321900 1.027919590 C11 C 0.459537410 0.909339590 0.435274580 C12 C 0.323453400 0.807114320 0.569820080 C13 C 0.270956590 0.829842730 0.942934960 C14 C 0.378688490 0.729327790 1.027228520 C15 C 0.268848270 0.765431300 0.766791670 C16 C 0.315544940 0.800626080 0.699758120 C17 C 0.183492310 0.872659960 1.033172810 C18 C 0.353154110 0.828335830 0.786765110 C19 C 0.246791370 0.864761500 1.030795790 C20 C 0.342683810 0.756188850 0.940997930 C21 C 0.078671970 0.853324610 0.948751870 C22 C 0.304086200 0.673776520 0.854897130 C23 C 0.171530750 0.809894960 0.858470240 C24 C 0.233300480 0.802134090 0.856015800 C25 C 0.145486110 0.845318770 0.947145080 C26 C 0.096522670 0.915985220 1.124985620 C27 C 0.378461070 0.561366250 1.036291160 C28 C 0.425398720 0.884238990 0.345914550 C29 C 0.057461460 0.890971110 1.044985490 N1 N 0.413282480 0.645096940 1.113406580 N2 N 0.450631840 0.902132750 0.563837240 N3 N 0.157732070 0.907491630 1.120339740 H1 H 0.367134950 0.837842620 0.993906320 H2 H 0.439906130 0.665295450 1.174885300 H3 H 0.426863070 0.883289160 0.810450520 H4 H 0.477160430 0.921664100 0.626738750 H5 H 0.295619760 0.786628150 0.499856250 H6 H 0.407600440 0.750647900 1.094031230 H7 H 0.239862680 0.744073220 0.699808630 H8 H 0.275722640 0.886055850 1.097608790 H9 H 0.275906920 0.650965460 0.789919230 H10 H 0.141044040 0.789456490 0.793548560 H11 H 0.185012350 0.927012470 1.181807130 H12 H 0.009260480 0.898533390 1.051044200 H13 H 0.433561870 0.890768950 0.244886180 H14 H 0.379426130 0.518452530 1.041005150 H15 H 0.495757800 0.936492130 0.410213260 H16 H 0.442924250 0.573093640 1.187251300 H17 H 0.081612100 0.944076020 1.197065840 O1 O 0.306694790 0.560910070 0.867454670 O2 O 0.044768980 0.829849340 0.874564130 O3 O 0.344982220 0.824367030 0.304145970 #END data_TH1_01803 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,+y,1/2-z 4 1/2-x,1/2-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,-y,1/2+z 8 1/2+x,1/2+y,1/2-z _cell_length_a 11.4604 _cell_length_b 23.2104 _cell_length_c 23.7437 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.726043160 0.985169180 0.199418960 C2 C 1.188686480 1.052896190 0.125856040 C3 C 0.813136060 0.834557430 0.297221750 C4 C 0.883814550 1.064400970 0.189413900 C5 C 0.996856690 1.079209650 0.170977220 C6 C 0.731172580 0.820228500 0.406864810 C7 C 0.822796160 0.891866530 0.212438340 C8 C 0.846615170 0.781549830 0.328465270 C9 C 1.069322100 1.037783040 0.145469440 C10 C 0.741668110 0.876773140 0.322141650 C11 C 1.147536750 1.150488870 0.160282030 C12 C 1.027421140 0.981230050 0.138581830 C13 C 0.672621470 0.959790900 0.145947560 C14 C 0.710452300 0.926868520 0.292118840 C15 C 0.858261070 0.907795380 0.152404530 C16 C 0.917118260 0.966698430 0.156552370 C17 C 0.529623490 0.946771490 0.073125880 C18 C 0.845230300 1.008714240 0.182099430 C19 C 0.566387300 0.974426870 0.122933240 C20 C 0.750965270 0.933924980 0.237955050 C21 C 0.562429860 0.875378170 -0.005290470 C22 C 0.853170120 0.842998730 0.241803960 C23 C 0.708391170 0.890802610 0.071767270 C24 C 0.744411890 0.917747430 0.120379520 C25 C 0.600278420 0.904830880 0.047241120 C26 C 0.385231720 0.934416730 0.000628270 C27 C 0.799547980 0.778007390 0.385384880 C28 C 1.221571700 1.112754320 0.135454340 C29 C 0.448925600 0.893748730 -0.026361200 N1 N 0.702407120 0.868347210 0.376685500 N2 N 1.038340090 1.134825400 0.177710840 N3 N 0.423267710 0.960483750 0.048896410 H1 H 0.670620230 1.017603410 0.219129560 H2 H 0.651277840 0.898609160 0.394433440 H3 H 0.828582130 1.096694220 0.209050780 H4 H 0.986342870 1.164396830 0.195976050 H5 H 1.085340300 0.950346010 0.118799660 H6 H 0.655249050 0.959187110 0.311735060 H7 H 0.913604160 0.875409240 0.132727820 H8 H 0.511199390 1.006732910 0.142579170 H9 H 0.908034260 0.809699620 0.223818210 H10 H 0.760738370 0.858338610 0.050819000 H11 H 0.372852150 0.990505690 0.067489500 H12 H 0.416432120 0.873910920 -0.064477870 H13 H 1.307437330 1.126464830 0.122127190 H14 H 0.820764160 0.740449590 0.410327020 H15 H 1.170416430 1.195118980 0.167754910 H16 H 0.695413000 0.818353210 0.449053770 H17 H 0.300742910 0.948614990 -0.014388180 O1 O 0.908868620 0.744251680 0.307479480 O2 O 0.622763380 0.838685320 -0.028485840 O3 O 1.253204830 1.017389990 0.103536170 #END data_TH1_01804 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,+z 3 1/4-x,1/4+y,1/4+z 4 1/4+x,1/4-y,1/4+z 5 +x,1/2+y,1/2+z 6 -x,1/2-y,1/2+z 7 1/4-x,3/4+y,3/4+z 8 1/4+x,3/4-y,3/4+z 9 1/2+x,+y,1/2+z 10 1/2-x,-y,1/2+z 11 3/4-x,1/4+y,3/4+z 12 3/4+x,1/4-y,3/4+z 13 1/2+x,1/2+y,+z 14 1/2-x,1/2-y,+z 15 3/4-x,3/4+y,1/4+z 16 3/4+x,3/4-y,1/4+z _cell_length_a 64.881 _cell_length_b 20.2536 _cell_length_c 8.2815 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.430696140 0.225774900 0.452499240 C2 C 0.454040010 -0.050175350 0.413716920 C3 C 0.396508580 0.244167060 0.008005470 C4 C 0.432379430 0.110210760 0.585729120 C5 C 0.438275950 0.043450460 0.571713820 C6 C 0.357093310 0.298879280 0.001927480 C7 C 0.426661280 0.212052660 0.159965820 C8 C 0.385621900 0.248979420 -0.149565280 C9 C 0.447753340 0.020118760 0.429882180 C10 C 0.387229670 0.266627430 0.151473780 C11 C 0.440360040 -0.065238700 0.687495710 C12 C 0.451278950 0.064384870 0.301853280 C13 C 0.450888580 0.261446510 0.415214140 C14 C 0.397697060 0.261829410 0.300219230 C15 C 0.448185810 0.183888590 0.189052190 C16 C 0.445533510 0.129558820 0.315315390 C17 C 0.478492500 0.338758360 0.454750520 C18 C 0.436030460 0.152352950 0.458415580 C19 C 0.459702590 0.310835350 0.506270530 C20 C 0.417168430 0.234798090 0.303152840 C21 C 0.507941210 0.345643110 0.256932970 C22 C 0.416422120 0.216777880 0.014896710 C23 C 0.478739430 0.266022140 0.221995890 C24 C 0.460400220 0.238713990 0.272089520 C25 C 0.488124940 0.316571370 0.312463360 C26 C 0.505976810 0.416562830 0.496679370 C27 C 0.365132500 0.278235970 -0.140314350 C28 C 0.449529640 -0.090830140 0.554565540 C29 C 0.516035110 0.397508370 0.361154340 N1 N 0.367630970 0.293556120 0.144313760 N2 N 0.434821770 -0.000230900 0.697490890 N3 N 0.487763930 0.388515760 0.543523650 H1 H 0.423363680 0.243332590 0.562932470 H2 H 0.361021170 0.309596730 0.247117070 H3 H 0.425074750 0.127719490 0.695705620 H4 H 0.428037220 0.016569720 0.798859390 H5 H 0.458602310 0.044885720 0.194301320 H6 H 0.390399430 0.279311570 0.410249830 H7 H 0.455505670 0.166355930 0.078781280 H8 H 0.452394190 0.328315860 0.616258660 H9 H 0.423139090 0.199946510 -0.097663140 H10 H 0.486542090 0.250044930 0.113047520 H11 H 0.480844450 0.404315690 0.645294040 H12 H 0.530421290 0.420664310 0.327303830 H13 H 0.453727520 -0.142480930 0.550341810 H14 H 0.356407840 0.283116760 -0.250955270 H15 H 0.436890760 -0.094665140 0.793276380 H16 H 0.341901240 0.320730430 0.011175170 H17 H 0.511750380 0.454996100 0.575587730 O1 O 0.393448060 0.229659500 -0.275967580 O2 O 0.516577590 0.326989860 0.133198550 O3 O 0.462316520 -0.071473790 0.291031360 #END data_TH1_01805 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 -x,-y,-z 4 +x,-y,1/2+z _cell_length_a 14.4874 _cell_length_b 9.6384 _cell_length_c 29.131 _cell_angle_alpha 90.0 _cell_angle_beta 43.2431 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.586831070 0.683292680 0.117854290 C2 C 0.020211440 0.810867240 0.347260910 C3 C 0.758835800 1.085448280 0.083649340 C4 C 0.357245150 0.624891970 0.238605490 C5 C 0.219929840 0.659224400 0.293342430 C6 C 0.968799180 1.118076050 0.070213840 C7 C 0.601591770 0.935103950 0.101497670 C8 C 0.813269500 1.227144420 0.071919390 C9 C 0.164872750 0.773666420 0.289860790 C10 C 0.811585630 0.969798110 0.087933270 C11 C 0.003551570 0.611441500 0.405352010 C12 C 0.248839980 0.853638980 0.230893620 C13 C 0.600003450 0.670409320 0.061008380 C14 C 0.759205900 0.835900380 0.099059330 C15 C 0.487541330 0.895349460 0.110149340 C16 C 0.382883700 0.820288340 0.177421900 C17 C 0.661444680 0.565375450 -0.033009910 C18 C 0.436901710 0.705087050 0.181570770 C19 C 0.657195700 0.561129270 0.016889420 C20 C 0.655483780 0.819840150 0.105691720 C21 C 0.612010180 0.685089760 -0.090166220 C22 C 0.652845160 1.065712070 0.090633500 C23 C 0.550306060 0.789553400 0.008059260 C24 C 0.546077010 0.785590770 0.056791190 C25 C 0.608101650 0.679456560 -0.037756020 C26 C 0.723884850 0.458311600 -0.127100360 C27 C 0.922690380 1.233544680 0.065577880 C28 C -0.055670720 0.720030730 0.405270930 C29 C 0.674440870 0.564830140 -0.134404800 N1 N 0.915887340 0.989544950 0.081042440 N2 N 0.137058120 0.580735050 0.351443420 N3 N 0.718271060 0.457186600 -0.078170640 H1 H 0.628453970 0.594403120 0.121085500 H2 H 0.953479360 0.906647240 0.084124130 H3 H 0.398746270 0.536362550 0.241803820 H4 H 0.176667830 0.498899230 0.353826040 H5 H 0.203400320 0.941069790 0.229799670 H6 H 0.800633520 0.747329350 0.102281650 H7 H 0.445983210 0.984111160 0.106925340 H8 H 0.698654270 0.472608320 0.020118890 H9 H 0.614465890 1.156837520 0.087082210 H10 H 0.510133120 0.875866560 0.003073270 H11 H 0.756380380 0.375662460 -0.074682780 H12 H 0.680401830 0.562671200 -0.173629050 H13 H -0.161551070 0.741648090 0.448718010 H14 H 0.966654390 1.333795650 0.056990130 H15 H -0.051183270 0.542821580 0.447970380 H16 H 1.049986400 1.120788290 0.065633980 H17 H 0.770602810 0.368119860 -0.159476270 O1 O 0.768619450 1.329289610 0.068046770 O2 O 0.566077810 0.783652570 -0.095139790 O3 O -0.029676870 0.910269250 0.345210420 #END data_TH1_01806 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 19.9141 _cell_length_b 33.623 _cell_length_c 13.4931 _cell_angle_alpha 90.0 _cell_angle_beta 90.4287 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.399525620 1.144532440 0.421871560 C2 C 0.419504050 1.006639020 0.678603040 C3 C 0.558533440 1.216549570 0.545847450 C4 C 0.409295840 1.068114620 0.441302230 C5 C 0.414091060 1.035333110 0.506139090 C6 C 0.657304190 1.249974790 0.426552300 C7 C 0.458379340 1.176545440 0.560829090 C8 C 0.611839040 1.241060740 0.593614430 C9 C 0.414473370 1.040980070 0.609500550 C10 C 0.557593840 1.210220460 0.442733650 C11 C 0.423232920 0.964652590 0.529993840 C12 C 0.410003330 1.079868570 0.647435690 C13 C 0.335985660 1.165070730 0.458654990 C14 C 0.506798140 1.186929140 0.398226070 C15 C 0.400135960 1.155772560 0.612626130 C16 C 0.405322730 1.111898730 0.584267170 C17 C 0.227321480 1.195736740 0.446691460 C18 C 0.404987220 1.105815060 0.480617300 C19 C 0.282405800 1.177088150 0.400915810 C20 C 0.458015950 1.170424370 0.457193300 C21 C 0.169177340 1.221639290 0.598919850 C22 C 0.507994210 1.199288080 0.604139810 C23 C 0.282474240 1.189391950 0.606843000 C24 C 0.336281620 1.171187850 0.562292910 C25 C 0.226982590 1.202005860 0.549821650 C26 C 0.118504970 1.226352860 0.433003510 C27 C 0.661113020 1.257217590 0.525178120 C28 C 0.423864850 0.968018790 0.630025200 C29 C 0.115007860 1.233270740 0.531718300 N1 N 0.607397840 1.227244790 0.385560190 N2 N 0.418512730 0.997029020 0.469023590 N3 N 0.172644580 1.208185500 0.390765260 H1 H 0.399272910 1.139820660 0.341908050 H2 H 0.606627350 1.222677620 0.311793860 H3 H 0.409044520 1.063434640 0.361647840 H4 H 0.418234080 0.993058020 0.395041160 H5 H 0.410433670 1.083216550 0.727341170 H6 H 0.506526340 1.182227690 0.318579380 H7 H 0.400393780 1.160477260 0.692468720 H8 H 0.282171930 1.172392770 0.321267120 H9 H 0.510126590 1.204724090 0.683288230 H10 H 0.280678240 1.194653200 0.686039470 H11 H 0.172994130 1.203670060 0.316984540 H12 H 0.071482010 1.247715110 0.562909140 H13 H 0.427653490 0.941830440 0.676274580 H14 H 0.701224620 1.275323810 0.555368450 H15 H 0.426416940 0.936219700 0.492580160 H16 H 0.693439920 1.261720750 0.374572230 H17 H 0.078765930 1.234778800 0.381929740 O1 O 0.613538200 1.246917890 0.683391480 O2 O 0.167940150 1.227384440 0.688725730 O3 O 0.419938620 1.010947170 0.768941630 #END data_TH1_01807 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,+y,1/2-z 4 1/2-x,1/2-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,-y,1/2+z 8 1/2+x,1/2+y,1/2-z _cell_length_a 16.4885 _cell_length_b 19.6304 _cell_length_c 16.2257 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.269120570 0.297550790 0.056850830 C2 C 0.076500410 0.512338900 -0.091177410 C3 C 0.353950890 0.402112450 0.274220240 C4 C 0.133022740 0.337278940 -0.006712680 C5 C 0.088137380 0.390797930 -0.042469650 C6 C 0.338603780 0.344560050 0.430497460 C7 C 0.332769340 0.394333650 0.127224810 C8 C 0.384559270 0.441034650 0.346429020 C9 C 0.123236570 0.455512890 -0.053536170 C10 C 0.317954230 0.337605930 0.284015850 C11 C -0.036356770 0.431353980 -0.102099530 C12 C 0.203924450 0.466166700 -0.028384830 C13 C 0.344233110 0.295532920 0.001786390 C14 C 0.289150660 0.301144450 0.215104690 C15 C 0.335400720 0.416693860 0.037084850 C16 C 0.247823330 0.413992870 0.006528190 C17 C 0.446480160 0.245406210 -0.084411160 C18 C 0.211853170 0.349245630 0.017286350 C19 C 0.376472490 0.238503140 -0.035211170 C20 C 0.296748830 0.329598960 0.137916100 C21 C 0.556805770 0.317463420 -0.147379650 C22 C 0.360850890 0.429845620 0.194553580 C23 C 0.448601380 0.366891290 -0.057025430 C24 C 0.380278410 0.360249960 -0.008981240 C25 C 0.482967600 0.309557770 -0.095636800 C26 C 0.548288470 0.194141840 -0.170539580 C27 C 0.373803060 0.406756110 0.425353790 C28 C -0.006253500 0.494730350 -0.114475830 C29 C 0.586323150 0.254300700 -0.183837630 N1 N 0.311245550 0.310445790 0.362492710 N2 N 0.008714160 0.380470180 -0.067263210 N3 N 0.480440480 0.189073830 -0.122478740 H1 H 0.241334780 0.247607450 0.065140040 H2 H 0.285469390 0.264281570 0.369358350 H3 H 0.105368420 0.287524480 0.001557540 H4 H -0.016279810 0.334125470 -0.059281800 H5 H 0.229181110 0.516559990 -0.037739490 H6 H 0.261469420 0.251395600 0.223331770 H7 H 0.363142010 0.466563320 0.028814080 H8 H 0.348783970 0.188762480 -0.026937440 H9 H 0.388856640 0.479600430 0.189084850 H10 H 0.478131630 0.415550850 -0.066878830 H11 H 0.454232840 0.143220830 -0.114361110 H12 H 0.639907390 0.256649170 -0.222178700 H13 H -0.043444470 0.533909360 -0.142189320 H14 H 0.394829450 0.432456060 0.480306570 H15 H -0.097671650 0.417322510 -0.119013820 H16 H 0.330095250 0.318303420 0.488572250 H17 H 0.569319120 0.146699580 -0.197097670 O1 O 0.416109170 0.497352680 0.339167290 O2 O 0.589526710 0.372952320 -0.157900340 O3 O 0.106011800 0.569129960 -0.101323920 #END data_TH1_01808 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 11.9491 _cell_length_b 21.1771 _cell_length_c 23.4171 _cell_angle_alpha 90.0 _cell_angle_beta 70.781 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.005799870 0.274551440 0.109857870 C2 C -0.350064590 0.220126080 0.341422570 C3 C 0.164053980 0.440948140 0.157285710 C4 C -0.092632960 0.194381440 0.195140320 C5 C -0.180285750 0.182992470 0.251525830 C6 C 0.408668010 0.451491030 0.129883360 C7 C -0.004998890 0.380140160 0.154376330 C8 C 0.212494900 0.499677490 0.174972500 C9 C -0.257286490 0.231577120 0.281943140 C10 C 0.239420000 0.391550640 0.127354010 C11 C -0.276012670 0.111244780 0.332486890 C12 C -0.245654750 0.291842350 0.255299100 C13 C -0.067738120 0.301081440 0.072969510 C14 C 0.192516170 0.336073130 0.110785340 C15 C -0.135410890 0.365159840 0.165156070 C16 C -0.160154520 0.303045070 0.200271110 C17 C -0.137874590 0.310882060 -0.011663110 C18 C -0.083400270 0.253838710 0.170198950 C19 C -0.063825120 0.281265290 0.016335660 C20 C 0.071668200 0.330889950 0.124332240 C21 C -0.293202050 0.391547660 -0.011342140 C22 C 0.040938100 0.434253800 0.170510780 C23 C -0.216698220 0.379163810 0.075591950 C24 C -0.144484540 0.350314540 0.102986650 C25 C -0.214706800 0.359963120 0.017734640 C26 C -0.206829930 0.319895460 -0.096914340 C27 C 0.341171930 0.500713220 0.158721300 C28 C -0.352807730 0.155844870 0.364079140 C29 C -0.282678780 0.367328460 -0.071146730 N1 N 0.360540950 0.398273740 0.114401380 N2 N -0.191925930 0.123737660 0.277864470 N3 N -0.136098350 0.292091350 -0.068601250 H1 H 0.064998250 0.236569430 0.086678540 H2 H 0.414302780 0.362869560 0.092980790 H3 H -0.033646430 0.156562340 0.172037630 H4 H -0.136730560 0.089044960 0.256021850 H5 H -0.306276170 0.328230290 0.279862120 H6 H 0.251448150 0.298227820 0.087696540 H7 H -0.194513790 0.403085540 0.188302880 H8 H -0.004843160 0.243433820 -0.006741970 H9 H -0.014684470 0.473129540 0.193586000 H10 H -0.276812300 0.417077500 0.097016390 H11 H -0.081053060 0.256963400 -0.089553250 H12 H -0.337484070 0.388371180 -0.094708750 H13 H -0.418352950 0.144491560 0.407188150 H14 H 0.381903220 0.542177970 0.170370060 H15 H -0.276715310 0.063246430 0.348584730 H16 H 0.504370600 0.451403970 0.117446100 H17 H -0.197793330 0.301283580 -0.141296700 O1 O 0.148249980 0.543268030 0.201109080 O2 O -0.360775740 0.434438190 0.013540050 O3 O -0.418019890 0.261870660 0.368661960 #END data_TH1_01809 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,+z 3 1/4-x,1/4+y,1/4+z 4 1/4+x,1/4-y,1/4+z 5 +x,1/2+y,1/2+z 6 -x,1/2-y,1/2+z 7 1/4-x,3/4+y,3/4+z 8 1/4+x,3/4-y,3/4+z 9 1/2+x,+y,1/2+z 10 1/2-x,-y,1/2+z 11 3/4-x,1/4+y,3/4+z 12 3/4+x,1/4-y,3/4+z 13 1/2+x,1/2+y,+z 14 1/2-x,1/2-y,+z 15 3/4-x,3/4+y,1/4+z 16 3/4+x,3/4-y,1/4+z _cell_length_a 17.7425 _cell_length_b 40.5011 _cell_length_c 17.2549 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.580842870 0.737359810 0.460168790 C2 C 0.355063870 0.645715660 0.347044900 C3 C 0.644112110 0.783984610 0.245008260 C4 C 0.446173820 0.713049880 0.470068580 C5 C 0.392792410 0.690445140 0.440923790 C6 C 0.647705670 0.852495950 0.230036100 C7 C 0.621181750 0.735864860 0.324266140 C8 C 0.666469650 0.798368120 0.169122520 C9 C 0.410890760 0.669652050 0.378270330 C10 C 0.625106540 0.804334190 0.308177510 C11 C 0.268672030 0.666706350 0.446572760 C12 C 0.483141520 0.671714060 0.344976360 C13 C 0.647796500 0.714823370 0.477498420 C14 C 0.603998470 0.790426710 0.379876580 C15 C 0.615699060 0.699203870 0.344306890 C16 C 0.535312370 0.693762310 0.373343370 C17 C 0.748430650 0.691322130 0.552452040 C18 C 0.516415520 0.714501010 0.436292990 C19 C 0.687786010 0.713644160 0.545840390 C20 C 0.602233980 0.756580010 0.387241750 C21 C 0.831744580 0.646895910 0.496524830 C22 C 0.641773270 0.749482380 0.254331100 C23 C 0.725972050 0.672312280 0.421131060 C24 C 0.666767830 0.694084560 0.414572260 C25 C 0.767906920 0.670533630 0.490229220 C26 C 0.848904740 0.668133650 0.628541100 C27 C 0.666632410 0.834343060 0.167049490 C28 C 0.282447470 0.646030270 0.386525650 C29 C 0.870551840 0.647479160 0.570958940 N1 N 0.627457760 0.838279420 0.298827140 N2 N 0.321639560 0.688365610 0.473558180 N3 N 0.789805700 0.689519220 0.620377800 H1 H 0.566229930 0.753355650 0.508735320 H2 H 0.613837470 0.852793210 0.344104080 H3 H 0.431640640 0.728988150 0.518442000 H4 H 0.308810010 0.703268490 0.518380640 H5 H 0.495316210 0.655374080 0.296820220 H6 H 0.589438030 0.806350090 0.428268440 H7 H 0.630287510 0.683234020 0.295809780 H8 H 0.673218890 0.729582200 0.594203440 H9 H 0.656726690 0.734498480 0.204598320 H10 H 0.742388090 0.655983200 0.374304130 H11 H 0.775771590 0.704417250 0.664825930 H12 H 0.917558150 0.630842930 0.579195330 H13 H 0.239363780 0.629172950 0.366508400 H14 H 0.682398240 0.846323580 0.113427520 H15 H 0.215086400 0.667290630 0.476620650 H16 H 0.647499750 0.879239660 0.229598690 H17 H 0.877043030 0.668917540 0.684220830 O1 O 0.683220500 0.781043380 0.113351430 O2 O 0.849620300 0.628572930 0.442922990 O3 O 0.369754210 0.627384320 0.292444880 #END data_TH1_01810 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,+y,1/2-z 4 1/2-x,1/2-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,-y,1/2+z 8 1/2+x,1/2+y,1/2-z _cell_length_a 12.2201 _cell_length_b 24.103 _cell_length_c 27.1464 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.384540480 0.179876050 0.019015580 C2 C 0.087857380 0.161916660 -0.146965850 C3 C 0.392898770 0.008750060 0.065406260 C4 C 0.342258260 0.199840560 -0.072776000 C5 C 0.267949260 0.194640840 -0.112242120 C6 C 0.590298970 -0.046554320 0.080790350 C7 C 0.296504480 0.092362310 0.042549040 C8 C 0.389628970 -0.050234420 0.081395380 C9 C 0.166879210 0.167647720 -0.105621550 C10 C 0.493091930 0.036358740 0.058120590 C11 C 0.223020940 0.211643530 -0.197161620 C12 C 0.140846810 0.145844500 -0.058983110 C13 C 0.313664150 0.207586300 0.058302990 C14 C 0.495221490 0.092300370 0.042962280 C15 C 0.198265460 0.129790340 0.032215140 C16 C 0.213273240 0.150878670 -0.020422480 C17 C 0.265705120 0.274483770 0.120198940 C18 C 0.314495660 0.178086570 -0.027565860 C19 C 0.340730260 0.254086390 0.085138690 C20 C 0.397680070 0.119601920 0.035368560 C21 C 0.084859760 0.268926400 0.164587970 C22 C 0.294584080 0.037762390 0.057346360 C23 C 0.139314400 0.200363780 0.099728060 C24 C 0.212440430 0.180395390 0.065494990 C25 C 0.164629160 0.247798240 0.127720320 C26 C 0.219352950 0.341916340 0.182071230 C27 C 0.496841960 -0.075504600 0.088454830 C28 C 0.124575950 0.186198910 -0.193274380 C29 C 0.120862790 0.318235130 0.191103660 N1 N 0.589710520 0.007698780 0.066079840 N2 N 0.293353000 0.216044230 -0.158183940 N3 N 0.290397590 0.321152640 0.147803930 H1 H 0.462628260 0.200869540 0.013481640 H2 H 0.661307530 0.027535280 0.060845150 H3 H 0.420049640 0.220747010 -0.078272720 H4 H 0.365719190 0.235339310 -0.162838530 H5 H 0.062411890 0.125300580 -0.055088530 H6 H 0.572983420 0.113228290 0.037445310 H7 H 0.120299390 0.108824690 0.037739440 H8 H 0.418521560 0.274985500 0.079619750 H9 H 0.218829780 0.015336660 0.063277650 H10 H 0.060853570 0.180771170 0.106394810 H11 H 0.362767690 0.340180770 0.142361760 H12 H 0.066454350 0.335647790 0.218461420 H13 H 0.070738370 0.183384200 -0.224798230 H14 H 0.500012440 -0.118392180 0.100085020 H15 H 0.251688110 0.229928680 -0.231250040 H16 H 0.670679160 -0.064621350 0.085845310 H17 H 0.247500450 0.378552390 0.201396320 O1 O 0.303108830 -0.075036690 0.087933740 O2 O -0.003669220 0.246235820 0.171697900 O3 O -0.000652580 0.138511770 -0.141937950 #END data_TH1_01811 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 13.4812 _cell_length_b 16.9057 _cell_length_c 50.16 _cell_angle_alpha 90.0 _cell_angle_beta 42.5805 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.214743670 0.392853740 0.121533640 C2 C -0.193202060 0.130356280 0.196168640 C3 C -0.089586890 0.587951650 0.178655380 C4 C 0.120347490 0.259828250 0.159218840 C5 C 0.019280950 0.197041920 0.177078580 C6 C -0.080052210 0.709967430 0.214106670 C7 C 0.007951190 0.464664960 0.142692850 C8 C -0.197879200 0.653348970 0.197801300 C9 C -0.086068850 0.196251900 0.177426640 C10 C 0.015772670 0.587220950 0.178303840 C11 C -0.074395970 0.073429350 0.212133170 C12 C -0.089287040 0.259100270 0.159677520 C13 C 0.283706090 0.393378570 0.080133260 C14 C 0.117949910 0.524912040 0.160056420 C15 C 0.021097200 0.392803290 0.121782400 C16 C 0.009263630 0.320430510 0.142234050 C17 C 0.477265900 0.394334510 0.009380290 C18 C 0.114509130 0.320498350 0.142086840 C19 C 0.431494640 0.393860860 0.045287280 C20 C 0.113192780 0.464650730 0.142546900 C21 C 0.420649020 0.394808480 -0.028601940 C22 C -0.091685060 0.525529870 0.160515190 C23 C 0.223430930 0.393810040 0.045171680 C24 C 0.178556520 0.393351520 0.080245180 C25 C 0.373688570 0.394311430 0.009079600 C26 C 0.672828770 0.395308740 -0.061474440 C27 C -0.184099230 0.714249760 0.215487220 C28 C -0.178371070 0.069064940 0.213488690 C29 C 0.578985420 0.395316070 -0.063828720 N1 N 0.017564980 0.648730570 0.196180880 N2 N 0.022159950 0.135120880 0.194577000 N3 N 0.625060530 0.394836670 -0.026184020 H1 H 0.295914930 0.392876500 0.121431030 H2 H 0.093049110 0.648088170 0.195893790 H3 H 0.201215000 0.259875300 0.159111130 H4 H 0.097628250 0.135809880 0.194295480 H5 H -0.171719950 0.256748250 0.160444580 H6 H 0.198822060 0.524909740 0.159947050 H7 H -0.059959240 0.392783390 0.121887770 H8 H 0.512318850 0.393888730 0.045195420 H9 H -0.174143500 0.527830650 0.161290900 H10 H 0.146458650 0.393812000 0.043939230 H11 H 0.698982680 0.394853120 -0.025899370 H12 H 0.620186250 0.395703700 -0.092200270 H13 H -0.253188570 0.019476810 0.227599220 H14 H -0.259772460 0.763472770 0.229896050 H15 H -0.061695680 0.028468190 0.224830360 H16 H -0.068134140 0.754637970 0.227076440 H17 H 0.790776410 0.395680140 -0.087315300 O1 O -0.290613030 0.655046280 0.198429180 O2 O 0.332038010 0.394821410 -0.029483100 O3 O -0.285914070 0.128601000 0.196789070 #END data_TH1_01812 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,-y,1/2-z 3 -x,1/2+y,1/2-z 4 1/2-x,1/2-y,+z 5 -x,-y,-z 6 1/2-x,+y,1/2+z 7 +x,1/2-y,1/2+z 8 1/2+x,1/2+y,-z _cell_length_a 17.8296 _cell_length_b 24.4723 _cell_length_c 13.4116 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.522950170 0.823449040 0.930334480 C2 C 0.652039190 0.993554050 0.682961430 C3 C 0.618377470 0.681300460 0.788610230 C4 C 0.596319340 0.914480210 0.916671170 C5 C 0.626956520 0.955017680 0.854040730 C6 C 0.692144560 0.600985390 0.898630060 C7 C 0.551404630 0.767056370 0.783978740 C8 C 0.649901370 0.633381190 0.734837090 C9 C 0.619967270 0.951055040 0.749757760 C10 C 0.625375320 0.686310340 0.892741730 C11 C 0.694772440 1.039354010 0.835489540 C12 C 0.581912890 0.905992040 0.708661760 C13 C 0.441252250 0.822214540 0.896086560 C14 C 0.595254860 0.731922950 0.942963030 C15 C 0.509269650 0.815163680 0.737815980 C16 C 0.551977990 0.866387450 0.769673360 C17 C 0.307182710 0.823325850 0.913065790 C18 C 0.559387660 0.870861540 0.874279940 C19 C 0.379070090 0.825014170 0.956770810 C20 C 0.558817460 0.771586910 0.888576310 C21 C 0.223437590 0.817033230 0.762077260 C22 C 0.580835110 0.722508080 0.735088400 C23 C 0.363568740 0.816074080 0.748966130 C24 C 0.433775260 0.817713240 0.791491890 C25 C 0.298956380 0.818851220 0.809012230 C26 C 0.173046650 0.824501390 0.931791220 C27 C 0.687363720 0.593682010 0.798726060 C28 C 0.690030670 1.038005400 0.734727350 C29 C 0.161230840 0.820234530 0.832335790 N1 N 0.662352920 0.645693200 0.945211800 N2 N 0.664451450 0.999404240 0.894267310 N3 N 0.243495610 0.826045340 0.971969570 H1 H 0.528688120 0.826921080 1.011037200 H2 H 0.667293840 0.649361100 1.019716410 H3 H 0.602024120 0.917921950 0.997060740 H4 H 0.669389640 1.002155200 0.968903630 H5 H 0.577497940 0.904131220 0.628121390 H6 H 0.600956970 0.735398730 1.023348110 H7 H 0.503545850 0.811694880 0.657234910 H8 H 0.384805090 0.828468730 1.037154740 H9 H 0.576389990 0.717443140 0.655010910 H10 H 0.355341010 0.812641960 0.669129630 H11 H 0.249513450 0.829245350 1.046406020 H12 H 0.104798900 0.819108230 0.802825820 H13 H 0.714605260 1.070237640 0.690265690 H14 H 0.711515150 0.557865590 0.764068030 H15 H 0.722758020 1.072039640 0.875258760 H16 H 0.719750040 0.571943910 0.947291190 H17 H 0.127546380 0.826927870 0.985123820 O1 O 0.644398860 0.628275350 0.644082850 O2 O 0.215092240 0.813124720 0.671508640 O3 O 0.646557140 0.990825860 0.591864010 #END data_TH1_01813 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 +z,+x,+y 3 +y,+z,+x 4 -x,-y,-z 5 -z,-x,-y 6 -y,-z,-x _cell_length_a 20.3954 _cell_length_b 20.3954 _cell_length_c 20.3954 _cell_angle_alpha 115.7723 _cell_angle_beta 115.7723 _cell_angle_gamma 115.7723 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.031341710 0.142489420 0.673992160 C2 C 0.380197690 0.370071200 1.122661990 C3 C 0.237902020 0.383975150 0.710431440 C4 C 0.129163730 0.134329380 0.798505820 C5 C 0.215061020 0.192593160 0.909012450 C6 C 0.226582410 0.315358780 0.550268780 C7 C 0.173999830 0.335518500 0.774152130 C8 C 0.311552840 0.471846160 0.728411150 C9 C 0.289301520 0.307747010 1.005704990 C10 C 0.163864270 0.268526670 0.614886660 C11 C 0.310160810 0.191496440 1.030124880 C12 C 0.276696040 0.364172860 0.990664300 C13 C -0.031533680 0.161793650 0.679289920 C14 C 0.094392840 0.185921550 0.598684010 C15 C 0.167475390 0.355325280 0.851316130 C16 C 0.192912370 0.307445080 0.882874820 C17 C -0.192178690 0.111362920 0.618829460 C18 C 0.118914900 0.191805680 0.786489920 C19 C -0.147507400 0.079142550 0.601364300 C20 C 0.100016910 0.219864770 0.677830850 C21 C -0.165639890 0.261197580 0.733708790 C22 C 0.241738920 0.416023620 0.789824180 C23 C -0.001371620 0.308705430 0.792525630 C24 C 0.042378500 0.277416300 0.775614710 C25 C -0.119514640 0.226202460 0.714395960 C26 C -0.354268680 0.058962170 0.556686610 C27 C 0.299562540 0.427675980 0.640206600 C28 C 0.384280350 0.302132450 1.126582650 C29 C -0.289159230 0.167802270 0.646719230 N1 N 0.160277420 0.237245390 0.536903400 N2 N 0.227689320 0.137295610 0.924080260 N3 N -0.308408490 0.030360860 0.542080060 H1 H -0.025721430 0.053271000 0.599658870 H2 H 0.107237850 0.154591330 0.468599690 H3 H 0.072308860 0.045462090 0.724441350 H4 H 0.174478240 0.054901680 0.854774120 H5 H 0.335198770 0.452806700 1.066811170 H6 H 0.037540950 0.097043490 0.524655390 H7 H 0.224458410 0.444411390 0.925537330 H8 H -0.204323700 -0.009717160 0.527327660 H9 H 0.299617630 0.505558700 0.862458680 H10 H 0.052275290 0.396371100 0.865211400 H11 H -0.360243830 -0.051760120 0.473758470 H12 H -0.327994920 0.187714230 0.655888520 H13 H 0.448607660 0.342622110 1.209259480 H14 H 0.350897360 0.487387000 0.648387310 H15 H 0.311873700 0.139671100 1.031343720 H16 H 0.216514680 0.280971120 0.483914230 H17 H -0.446140760 -0.011531290 0.491224810 O1 O 0.376682590 0.572929900 0.811177910 O2 O -0.103696260 0.360884550 0.816481300 O3 O 0.445788140 0.470485360 1.208034200 #END data_TH1_01814 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 18.3942 _cell_length_b 18.6036 _cell_length_c 20.2573 _cell_angle_alpha 90.0 _cell_angle_beta 127.0086 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.200011700 1.032849230 0.871772610 C2 C 0.015451300 1.119295010 1.011208970 C3 C 0.145243640 0.805073930 0.845637070 C4 C 0.085279740 1.116865750 0.867982140 C5 C 0.041783880 1.136294940 0.903636560 C6 C 0.073346960 0.734144500 0.696912830 C7 C 0.197691270 0.915096500 0.924913090 C8 C 0.128095480 0.726470940 0.841064920 C9 C 0.060891230 1.099285350 0.973075130 C10 C 0.125805990 0.843224990 0.776692080 C11 C -0.063783470 1.212246960 0.903980940 C12 C 0.124130100 1.042475380 1.006565350 C13 C 0.300368790 1.037220070 0.946003210 C14 C 0.142352130 0.917754350 0.781731730 C15 C 0.236516870 0.963581850 1.000094720 C16 C 0.166644560 1.023436140 0.971846360 C17 C 0.457349240 1.071786440 1.022401530 C18 C 0.146846190 1.061046380 0.902126090 C19 C 0.367607310 1.073043120 0.948671130 C20 C 0.177871970 0.952767440 0.855218240 C21 C 0.572448070 1.032821330 1.170386980 C22 C 0.181501420 0.842355310 0.919881360 C23 C 0.407880620 0.998431600 1.087658920 C24 C 0.320254540 0.999596640 1.015748980 C25 C 0.478064930 1.034524770 1.092297920 C26 C 0.614227950 1.107008150 1.097755150 C27 C 0.090500990 0.694298480 0.760847570 C28 C -0.048496150 1.178894620 0.970726610 C29 C 0.638709890 1.072223400 1.167125580 N1 N 0.090125620 0.806390680 0.703710490 N2 N -0.020496560 1.192167460 0.870802300 N3 N 0.526560100 1.107250450 1.027147170 H1 H 0.184705560 1.061883780 0.817978180 H2 H 0.076269810 0.833795840 0.654456060 H3 H 0.070051280 1.145770760 0.814397070 H4 H -0.034068750 1.218571910 0.821113220 H5 H 0.137339580 1.015054420 1.060019390 H6 H 0.127116380 0.946697200 0.728164310 H7 H 0.251794090 0.934587660 1.053803750 H8 H 0.352339440 1.101954630 0.895075000 H9 H 0.195726070 0.811442520 0.971828120 H10 H 0.426045380 0.970240260 1.142528560 H11 H 0.511583480 1.133877540 0.977059170 H12 H 0.708654340 1.073025570 1.222023630 H13 H -0.083823930 1.196036070 0.995537230 H14 H 0.076478030 0.637227210 0.753523120 H15 H -0.111020340 1.256615960 0.873095110 H16 H 0.045431370 0.711193830 0.636875390 H17 H 0.662489030 1.136557420 1.094164440 O1 O 0.144565130 0.692255240 0.900482500 O2 O 0.591888040 1.000618480 1.231986940 O3 O 0.031169900 1.087670940 1.071746110 #END data_TH1_01815 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,-z _cell_length_a 18.8295 _cell_length_b 10.6569 _cell_length_c 15.3498 _cell_angle_alpha 90.0 _cell_angle_beta 111.1715 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.228965190 0.263979400 0.228230860 C2 C -0.067281820 0.080364180 0.204966080 C3 C 0.236415800 0.611340000 0.375576320 C4 C 0.146315100 0.083888800 0.254041560 C5 C 0.073364470 0.042666320 0.247319390 C6 C 0.361090910 0.673791230 0.534539260 C7 C 0.174802970 0.465225780 0.250796900 C8 C 0.235128660 0.732663060 0.422837780 C9 C 0.009923920 0.122797370 0.212386880 C10 C 0.298976440 0.529312260 0.409877840 C11 C -0.006978340 -0.120129740 0.269394440 C12 C 0.020246090 0.244937270 0.184178670 C13 C 0.214473230 0.307179120 0.128374230 C14 C 0.299592180 0.414510260 0.364492740 C15 C 0.112633320 0.413927680 0.163429900 C16 C 0.091404130 0.285332670 0.190692960 C17 C 0.235340070 0.322209880 -0.016640930 C18 C 0.154636760 0.203915210 0.225892590 C19 C 0.256355610 0.273800670 0.074708910 C20 C 0.237987390 0.383706040 0.285965240 C21 C 0.149828350 0.455062370 -0.148820290 C22 C 0.174302740 0.577237830 0.295182150 C23 C 0.130843650 0.435806420 0.003943560 C24 C 0.151274010 0.388654860 0.093118610 C25 C 0.172528720 0.403426450 -0.052592870 C26 C 0.257285580 0.335942190 -0.161274160 C27 C 0.302778790 0.756838700 0.505206360 C28 C -0.070290890 -0.047867230 0.236463450 C29 C 0.197560620 0.414397570 -0.200041370 N1 N 0.360018720 0.563125620 0.489009840 N2 N 0.063034120 -0.077470550 0.275046050 N3 N 0.276260180 0.290520200 -0.072437230 H1 H 0.277731500 0.201123390 0.255399230 H2 H 0.404723030 0.504290930 0.513431110 H3 H 0.194905590 0.021311120 0.281101960 H4 H 0.108507870 -0.134644940 0.300024890 H5 H -0.029725510 0.304325050 0.157608290 H6 H 0.348154610 0.351871270 0.391529500 H7 H 0.063941570 0.476691590 0.136309730 H8 H 0.304930490 0.211195910 0.101794040 H9 H 0.127023190 0.642429920 0.270537960 H10 H 0.082804220 0.498529310 -0.025773470 H11 H 0.321183360 0.232393950 -0.046569870 H12 H 0.183996030 0.448748750 -0.270511350 H13 H -0.124885680 -0.084327540 0.232862580 H14 H 0.305322630 0.843621750 0.542748030 H15 H -0.008100090 -0.215592670 0.293091450 H16 H 0.411798830 0.690122520 0.595560670 H17 H 0.293382890 0.304712200 -0.198239510 O1 O 0.181109050 0.805436390 0.394028540 O2 O 0.095262790 0.526033760 -0.181423760 O3 O -0.123298760 0.148830560 0.174725440 #END data_TH1_01816 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,-z _cell_length_a 18.7467 _cell_length_b 10.221 _cell_length_c 22.884 _cell_angle_alpha 90.0 _cell_angle_beta 136.3709 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.204629090 0.597162510 0.670547670 C2 C 0.627647580 0.700217420 0.991629200 C3 C 0.127046330 0.970839360 0.548673360 C4 C 0.397350840 0.528446930 0.784608230 C5 C 0.499208580 0.556847800 0.862914210 C6 C 0.039975080 0.989420940 0.385927840 C7 C 0.194357760 0.836704800 0.666711990 C8 C 0.102240970 1.102874220 0.510552540 C9 C 0.520544780 0.669260730 0.908980970 C10 C 0.107239980 0.857257410 0.504005430 C11 C 0.679472730 0.499358860 0.971447570 C12 C 0.438704880 0.753209070 0.875805870 C13 C 0.146580700 0.598596400 0.694259630 C14 C 0.131059420 0.732548070 0.540768510 C15 C 0.242013920 0.805578030 0.754446880 C16 C 0.339244500 0.725648590 0.799387940 C17 C 0.032825760 0.519422490 0.701820520 C18 C 0.318872420 0.612429100 0.753767830 C19 C 0.080502740 0.503017680 0.675168410 C20 C 0.174070650 0.723424350 0.621167440 C21 C 0.002526010 0.650065680 0.775696000 C22 C 0.171054820 0.958341350 0.630728550 C23 C 0.120257650 0.727650150 0.765811930 C24 C 0.166855450 0.711807950 0.739846670 C25 C 0.052353840 0.631692720 0.747260370 C26 C -0.081440020 0.438287080 0.708627000 C27 C 0.057045750 1.102432460 0.425412450 C28 C 0.705233190 0.605715450 1.018885720 C29 C -0.066004190 0.543821010 0.752494650 N1 N 0.063929300 0.869866150 0.423266380 N2 N 0.579908750 0.474432450 0.895711980 N3 N -0.034042390 0.425161180 0.683648310 H1 H 0.188958550 0.509798700 0.635375770 H2 H 0.049821500 0.788464280 0.391419810 H3 H 0.381708460 0.441438670 0.749552680 H4 H 0.564465680 0.394057260 0.862640560 H5 H 0.457679980 0.838939260 0.912798880 H6 H 0.115464210 0.645500050 0.505758510 H7 H 0.257662540 0.892815160 0.789562650 H8 H 0.064904990 0.416012550 0.640128600 H9 H 0.185346290 1.047647170 0.663442410 H10 H 0.133670330 0.812935420 0.800882740 H11 H -0.047904370 0.344907340 0.651126680 H12 H -0.104653020 0.551361420 0.771352450 H13 H 0.784727150 0.622738620 1.078549280 H14 H 0.037256270 1.195519610 0.394185390 H15 H 0.736029480 0.428086200 0.990661210 H16 H 0.006474990 0.987148800 0.322694450 H17 H -0.132054220 0.358409240 0.690826380 O1 O 0.118950360 1.203072330 0.548481530 O2 O 0.018531540 0.747275280 0.815356430 O3 O 0.647830820 0.797761040 1.032733640 #END data_TH1_01817 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 18.5314 _cell_length_b 11.0816 _cell_length_c 65.1997 _cell_angle_alpha 90.0 _cell_angle_beta 26.5412 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.410931430 0.642388340 0.891405420 C2 C 0.384074590 0.945764870 0.970633230 C3 C 0.664045930 0.335193740 0.851907080 C4 C 0.242585680 0.772535010 0.959340010 C5 C 0.240950260 0.845825480 0.977432570 C6 C 0.547202550 0.101146090 0.876593790 C7 C 0.634544630 0.549189400 0.853453580 C8 C 0.757589770 0.233557400 0.837100090 C9 C 0.384309810 0.868615410 0.951912590 C10 C 0.519598700 0.314473130 0.877816320 C11 C 0.092571300 0.967961020 1.039129560 C12 C 0.529724650 0.817176130 0.907985580 C13 C 0.539306530 0.704510540 0.845660940 C14 C 0.431888400 0.411532810 0.891666010 C15 C 0.677562580 0.683107650 0.843541870 C16 C 0.531548950 0.745617980 0.890272920 C17 C 0.653966020 0.794522920 0.786332970 C18 C 0.386730720 0.723454900 0.916257760 C19 C 0.523179370 0.737687570 0.829511080 C20 C 0.489666060 0.527136280 0.879460500 C21 C 0.937660150 0.876981230 0.714493570 C22 C 0.719994720 0.454346480 0.839964600 C23 C 0.811730380 0.782150410 0.777502450 C24 C 0.684211760 0.726663890 0.819635960 C25 C 0.798925080 0.817109220 0.760072910 C26 C 0.766415640 0.884275610 0.727345070 C27 C 0.686831930 0.114839720 0.851656620 C28 C 0.226022180 0.993427210 1.016401740 C29 C 0.909007990 0.908596960 0.700387980 N1 N 0.464837950 0.197116390 0.889518620 N2 N 0.098024340 0.896546750 1.020655720 N3 N 0.641721640 0.829015970 0.769089990 H1 H 0.299159230 0.625314620 0.911470580 H2 H 0.361454480 0.182498640 0.908058340 H3 H 0.131278780 0.755502330 0.979315520 H4 H -0.004410540 0.880114080 1.038856670 H5 H 0.637982930 0.836437030 0.889214380 H6 H 0.320548610 0.394569270 0.911652870 H7 H 0.789163120 0.700147960 0.823508730 H8 H 0.411833040 0.720660450 0.849504790 H9 H 0.831585470 0.467278860 0.820000510 H10 H 0.924914400 0.800797470 0.756452280 H11 H 0.537887650 0.812765260 0.787937800 H12 H 1.005388690 0.952417570 0.667522460 H13 H 0.217777560 1.050239450 1.031945690 H14 H 0.749173260 0.037104830 0.841963150 H15 H -0.025846160 1.002553130 1.073144980 H16 H 0.492811140 0.013687840 0.887717890 H17 H 0.742907370 0.907086880 0.717446290 O1 O 0.883766050 0.249767590 0.814506890 O2 O 1.065064330 0.897427200 0.691073180 O3 O 0.507779590 0.966672450 0.948924360 #END data_TH1_01818 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 +x,-y,1/2+z _cell_length_a 9.1955 _cell_length_b 17.5043 _cell_length_c 13.4581 _cell_angle_alpha 90.0 _cell_angle_beta 48.9262 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.912824000 0.274633350 0.147180780 C2 C 1.205313460 -0.030580110 -0.057685330 C3 C 1.269503920 0.402716570 -0.216013670 C4 C 0.845886520 0.132684530 0.135294010 C5 C 0.922513100 0.059284690 0.083435200 C6 C 1.109920240 0.505465970 -0.279591660 C7 C 1.225539040 0.311038560 -0.064066260 C8 C 1.401139980 0.444941560 -0.342895130 C9 C 1.122840370 0.046573930 -0.002390110 C10 C 1.068607870 0.414043860 -0.129362390 C11 C 0.871576360 -0.073302560 0.067507220 C12 C 1.246064280 0.108223190 -0.035904400 C13 C 0.998705540 0.293986220 0.210086850 C14 C 0.945141810 0.373701460 -0.009290950 C15 C 1.283636220 0.252651120 -0.011266710 C16 C 1.171534320 0.179900810 0.014610670 C17 C 1.000014310 0.335663550 0.379498860 C18 C 0.970078950 0.191888050 0.100706010 C19 C 0.898538910 0.320447480 0.336437100 C20 C 1.024053880 0.322950230 0.022069800 C21 C 1.309193610 0.339872330 0.339129600 C22 C 1.345822900 0.350466170 -0.181213110 C23 C 1.298977900 0.296934250 0.166253750 C24 C 1.200177800 0.282056440 0.124053850 C25 C 1.200641440 0.324025430 0.294817490 C26 C 0.998016920 0.377611020 0.550556460 C27 C 1.304197400 0.497247170 -0.367246270 C28 C 1.062615960 -0.089384390 -0.015436720 C29 C 1.190773130 0.367649840 0.474158330 N1 N 0.993922820 0.465499150 -0.163879860 N2 N 0.801608960 -0.001490860 0.116214480 N3 N 0.903629640 0.362335960 0.505960780 H1 H 0.757381620 0.283848720 0.213596460 H2 H 0.850133540 0.473515630 -0.101729500 H3 H 0.691063760 0.141889090 0.201448940 H4 H 0.658318210 0.007735340 0.177635350 H5 H 1.399558570 0.096565260 -0.102208880 H6 H 0.790300460 0.382862030 0.056894590 H7 H 1.438844550 0.243450600 -0.077590420 H8 H 0.743708630 0.329625420 0.402564330 H9 H 1.501059510 0.343042090 -0.250040850 H10 H 1.453396990 0.288573120 0.103478420 H11 H 0.760074720 0.370623180 0.566385620 H12 H 1.261281600 0.380253530 0.512295480 H13 H 1.113491790 -0.146791200 -0.052301110 H14 H 1.392071420 0.529688480 -0.457972000 H15 H 0.763442570 -0.116231460 0.099990360 H16 H 1.035348460 0.544037180 -0.295971420 H17 H 0.907691470 0.398189700 0.651079980 O1 O 1.576677120 0.435846820 -0.419781240 O2 O 1.484132110 0.330112710 0.266768600 O3 O 1.379557650 -0.042815970 -0.132696560 #END data_TH1_01819 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 -x,-y,-z 4 +x,-y,1/2+z _cell_length_a 11.9437 _cell_length_b 13.3578 _cell_length_c 16.0293 _cell_angle_alpha 90.0 _cell_angle_beta 92.3084 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.816516000 0.171723040 0.464861960 C2 C 0.394303610 0.126790380 0.627371770 C3 C 0.943768230 0.435889740 0.591110740 C4 C 0.679203070 0.059343000 0.543713000 C5 C 0.575840440 0.051371800 0.582699750 C6 C 1.159668100 0.441737930 0.663775800 C7 C 0.798723820 0.344516280 0.514324050 C8 C 0.982119980 0.529469130 0.633606940 C9 C 0.503516450 0.134301540 0.586428320 C10 C 1.014382990 0.351789290 0.587366780 C11 C 0.444235570 -0.048367070 0.656215780 C12 C 0.535757920 0.225544850 0.550659830 C13 C 0.779946500 0.210884140 0.378462510 C14 C 0.977145410 0.263443280 0.546894630 C15 C 0.684353260 0.326125210 0.470925530 C16 C 0.636609900 0.233464150 0.512586420 C17 C 0.769359180 0.217258170 0.228634530 C18 C 0.708460350 0.149606060 0.509266610 C19 C 0.810670780 0.172040300 0.303166680 C20 C 0.870481910 0.260595290 0.511006470 C21 C 0.653700470 0.349143300 0.152808550 C22 C 0.835212430 0.430681410 0.553848760 C23 C 0.667891750 0.338809420 0.308900970 C24 C 0.708135660 0.294776930 0.381707830 C25 C 0.697788460 0.300831960 0.230993330 C26 C 0.759956710 0.222273890 0.078541650 C27 C 1.096040620 0.525186730 0.669599270 C28 C 0.370889890 0.028424040 0.661940320 C29 C 0.690900380 0.302740070 0.076433660 N1 N 1.121167960 0.357137420 0.624096060 N2 N 0.543897750 -0.038317110 0.617971660 N3 N 0.798645800 0.180055030 0.151873820 H1 H 0.871920160 0.106999410 0.462323660 H2 H 1.171554000 0.296872670 0.621341240 H3 H 0.734416150 -0.005107260 0.541173170 H4 H 0.595780410 -0.097556860 0.615235740 H5 H 0.478226690 0.287977170 0.554576940 H6 H 1.032302820 0.198955100 0.544351010 H7 H 0.629036520 0.390752910 0.473466140 H8 H 0.865864970 0.107573960 0.300660330 H9 H 0.782909690 0.496696630 0.557808890 H10 H 0.612669660 0.403220950 0.308596450 H11 H 0.849867890 0.120250220 0.150333220 H12 H 0.661721640 0.334448430 0.017398410 H13 H 0.292692120 0.018111460 0.692598470 H14 H 1.128899790 0.590954600 0.701413930 H15 H 0.428290310 -0.121964010 0.681505080 H16 H 1.244462750 0.437153900 0.690118430 H17 H 0.788475790 0.186793880 0.022464680 O1 O 0.921801000 0.603580290 0.637557230 O2 O 0.591236270 0.422082300 0.153554390 O3 O 0.330104700 0.198242880 0.631287960 #END data_TH1_01820 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,-z 5 -x,-y,-z 6 +x,-y,+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,+z _cell_length_a 26.6004 _cell_length_b 47.875 _cell_length_c 6.9277 _cell_angle_alpha 90.0 _cell_angle_beta 104.5069 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.317713760 0.343874850 0.260023600 C2 C 0.414184260 0.251198780 -0.049709960 C3 C 0.168192940 0.344421950 -0.164506540 C4 C 0.367430330 0.296892700 0.321709010 C5 C 0.390476810 0.274723980 0.240847500 C6 C 0.076173830 0.344751630 -0.041137820 C7 C 0.261967830 0.344079400 -0.080617140 C8 C 0.118032840 0.344611840 -0.319076040 C9 C 0.390002020 0.274463070 0.037238820 C10 C 0.169528000 0.344410450 0.039883920 C11 C 0.436612640 0.231049620 0.286702950 C12 C 0.366162730 0.296669030 -0.084986100 C13 C 0.345017350 0.369234340 0.199041740 C14 C 0.217316410 0.344233880 0.185173130 C15 C 0.316306630 0.343887510 -0.116798480 C16 C 0.343648220 0.318322520 -0.006325800 C17 C 0.392143180 0.412516180 0.242576660 C18 C 0.344398050 0.318330290 0.198396940 C19 C 0.368565150 0.390505670 0.322885130 C20 C 0.262763120 0.344071590 0.124145920 C21 C 0.416408970 0.435888240 -0.047397610 C22 C 0.215289510 0.344253090 -0.222211930 C23 C 0.367302420 0.390754130 -0.083800010 C24 C 0.344268270 0.369255440 -0.005681100 C25 C 0.391672750 0.412789010 0.038974130 C26 C 0.439338570 0.455861780 0.289532240 C27 C 0.072168990 0.344773580 -0.239930500 C28 C 0.437502800 0.229525950 0.092362400 C29 C 0.440261510 0.457387620 0.095226800 N1 N 0.123116570 0.344575910 0.096217970 N2 N 0.413955100 0.252839080 0.360752350 N3 N 0.416150830 0.434230540 0.363032480 H1 H 0.318301580 0.343868810 0.417983990 H2 H 0.124163250 0.344567780 0.242546750 H3 H 0.368005800 0.296894440 0.479040010 H4 H 0.414246900 0.253067880 0.506394480 H5 H 0.366445000 0.295849260 -0.241081040 H6 H 0.217920830 0.344227720 0.342530620 H7 H 0.315716150 0.343892290 -0.274523260 H8 H 0.369140760 0.390494290 0.480216250 H9 H 0.212941030 0.344267940 -0.380699680 H10 H 0.367603650 0.391577580 -0.239875290 H11 H 0.416440650 0.433992960 0.508672200 H12 H 0.458916970 0.474776900 0.041594200 H13 H 0.455734290 0.212009670 0.038290990 H14 H 0.034454230 0.344912400 -0.344887780 H15 H 0.453735630 0.215154580 0.394437970 H16 H 0.042546550 0.344870320 0.020436400 H17 H 0.456848120 0.471631020 0.397667410 O1 O 0.116054220 0.344617450 -0.498010960 O2 O 0.416397180 0.436509240 -0.224541300 O3 O 0.414158490 0.250585670 -0.226868570 #END data_TH1_01821 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 46.2527 _cell_length_b 14.1652 _cell_length_c 10.4149 _cell_angle_alpha 90.0 _cell_angle_beta 88.7364 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.343791120 0.818291490 0.813501540 C2 C 0.344356300 0.737441700 1.359318670 C3 C 0.415067290 1.014237000 0.786819620 C4 C 0.344130240 0.695342500 0.997515540 C5 C 0.344266130 0.678541420 1.130941670 C6 C 0.459719410 0.991012490 0.605434260 C7 C 0.369993390 0.959525970 0.881774710 C8 C 0.438950440 1.084526140 0.783061610 C9 C 0.344216420 0.754290470 1.218406190 C10 C 0.414842770 0.937478010 0.701032460 C11 C 0.344596970 0.568562720 1.306815930 C12 C 0.344031740 0.847279800 1.170881550 C13 C 0.317328290 0.881896710 0.801050870 C14 C 0.392082600 0.871257650 0.705445470 C15 C 0.343698800 0.959536100 0.973148130 C16 C 0.343900130 0.863811600 1.040689450 C17 C 0.272209220 0.935138630 0.717211740 C18 C 0.343949780 0.787106120 0.953891020 C19 C 0.295175040 0.869667780 0.716439810 C20 C 0.370029180 0.882765270 0.795068920 C21 C 0.247779240 1.081375290 0.804766820 C22 C 0.392224890 1.024090920 0.877323530 C23 C 0.294830060 1.022482990 0.888385280 C24 C 0.317263320 0.958656050 0.887763410 C25 C 0.271881390 1.011882320 0.803071040 C26 C 0.227030440 0.987204050 0.631809540 C27 C 0.461243100 1.066344680 0.685090370 C28 C 0.344557960 0.638155070 1.396001780 C29 C 0.225398700 1.062477430 0.711834640 N1 N 0.437352270 0.927964530 0.612076160 N2 N 0.344454920 0.587107240 1.177993710 N3 N 0.249597240 0.924893200 0.633355500 H1 H 0.343831170 0.759082180 0.746578490 H2 H 0.437147470 0.872988800 0.550784370 H3 H 0.344170970 0.636386010 0.930821930 H4 H 0.344491840 0.533014050 1.115236630 H5 H 0.344001090 0.904036880 1.240698690 H6 H 0.392113450 0.812269500 0.638804410 H7 H 0.343661180 1.018655580 1.039970230 H8 H 0.295222490 0.810686680 0.649785890 H9 H 0.393032010 1.083940220 0.942007170 H10 H 0.293940520 1.082300680 0.953267690 H11 H 0.249876280 0.869929370 0.572002310 H12 H 0.207261210 1.110526230 0.708273100 H13 H 0.344674840 0.621203360 1.497244140 H14 H 0.479225520 1.114976500 0.677446160 H15 H 0.344741910 0.494417260 1.332231130 H16 H 0.476071500 0.976356810 0.532081050 H17 H 0.210615130 0.972022050 0.562154530 O1 O 0.439541560 1.151913030 0.857056140 O2 O 0.247103110 1.148766910 0.878862910 O3 O 0.344325100 0.802534740 1.437121270 #END data_TH1_01822 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,+y,1/2-z 4 1/2-x,1/2-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,-y,1/2+z 8 1/2+x,1/2+y,1/2-z _cell_length_a 20.0393 _cell_length_b 15.784 _cell_length_c 25.3793 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.803457870 0.894068940 0.931936230 C2 C 0.956231040 1.180094160 1.009545210 C3 C 0.880412470 0.879215320 0.773463350 C4 C 0.880206060 0.958693340 1.003533240 C5 C 0.916774610 1.029595430 1.021096160 C6 C 0.927296500 0.727077600 0.731742420 C7 C 0.832380520 0.956330040 0.846395140 C8 C 0.906230230 0.878745910 0.718533040 C9 C 0.917851030 1.104914360 0.991419790 C10 C 0.879483600 0.804772670 0.803985650 C11 C 0.988175750 1.093847890 1.085933910 C12 C 0.881872040 1.108578540 0.943857090 C13 C 0.733966510 0.931879270 0.924224330 C14 C 0.854879580 0.805950170 0.856029830 C15 C 0.804641790 1.032534830 0.876350290 C16 C 0.846155740 1.039439770 0.926653310 C17 C 0.614901930 0.942136990 0.932817600 C18 C 0.845488130 0.964186670 0.956833480 C19 C 0.675119040 0.899278670 0.943560700 C20 C 0.831723300 0.881124380 0.876620640 C21 C 0.551621290 1.062861280 0.891214790 C22 C 0.856409960 0.955060320 0.795605460 C23 C 0.675751100 1.048861720 0.883582130 C24 C 0.734570660 1.007114690 0.894025860 C25 C 0.614810140 1.017114950 0.902797850 C26 C 0.495657610 0.951162090 0.941910580 C27 C 0.929581120 0.796355240 0.700301920 C28 C 0.991290380 1.168107520 1.059304500 C29 C 0.492093510 1.023482580 0.913324350 N1 N 0.903139660 0.730229380 0.782089110 N2 N 0.952242560 1.026170970 1.067880410 N3 N 0.554852340 0.911040530 0.951671280 H1 H 0.802964220 0.836023410 0.955236510 H2 H 0.902427300 0.677038510 0.803999470 H3 H 0.879702650 0.900862550 1.026729170 H4 H 0.951405310 0.972212740 1.089049750 H5 H 0.883715680 1.167465170 0.921926170 H6 H 0.854378330 0.748148020 0.879253440 H7 H 0.805139290 1.090490500 0.853083300 H8 H 0.674644220 0.841456460 0.966765280 H9 H 0.857798870 1.011266940 0.771086310 H10 H 0.673995260 1.106704680 0.860597720 H11 H 0.555034890 0.857381260 0.973142260 H12 H 0.444492370 1.053725680 0.906278670 H13 H 1.020160640 1.220503750 1.074620250 H14 H 0.948987450 0.791817980 0.660636900 H15 H 1.013873180 1.083765610 1.122954610 H16 H 0.944412510 0.665350940 0.718889610 H17 H 0.451983570 0.920985260 0.958647870 O1 O 0.907473500 0.942986710 0.691292210 O2 O 0.550497110 1.128306730 0.865103380 O3 O 0.957810020 1.246323760 0.984225120 #END data_TH1_01823 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,+z 3 1/4-x,1/4+y,1/4+z 4 1/4+x,1/4-y,1/4+z 5 +x,1/2+y,1/2+z 6 -x,1/2-y,1/2+z 7 1/4-x,3/4+y,3/4+z 8 1/4+x,3/4-y,3/4+z 9 1/2+x,+y,1/2+z 10 1/2-x,-y,1/2+z 11 3/4-x,1/4+y,3/4+z 12 3/4+x,1/4-y,3/4+z 13 1/2+x,1/2+y,+z 14 1/2-x,1/2-y,+z 15 3/4-x,3/4+y,1/4+z 16 3/4+x,3/4-y,1/4+z _cell_length_a 30.3622 _cell_length_b 47.6649 _cell_length_c 9.3285 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.715895030 0.351010560 0.541847730 C2 C 0.883792490 0.295191110 0.622644460 C3 C 0.674868120 0.312530930 0.145165880 C4 C 0.768605450 0.322757980 0.705579650 C5 C 0.809767580 0.309402940 0.721100620 C6 C 0.591633470 0.288548010 0.115449780 C7 C 0.728092570 0.336804730 0.292300190 C8 C 0.662933060 0.299637010 0.005306410 C9 C 0.840283140 0.309205360 0.607525510 C10 C 0.644994820 0.312714670 0.260535560 C11 C 0.860442420 0.283127170 0.866816350 C12 C 0.829162600 0.322540750 0.477897100 C13 C 0.729533080 0.380506590 0.495664580 C14 C 0.656660340 0.325004270 0.392675920 C15 C 0.771713840 0.350941340 0.330283780 C16 C 0.789003120 0.335584690 0.462553580 C17 C 0.730922810 0.430873180 0.499684430 C18 C 0.758658730 0.335631310 0.577454220 C19 C 0.715041780 0.405282900 0.555158090 C20 C 0.697782940 0.336849590 0.407297040 C21 C 0.778107730 0.458001160 0.325857460 C22 C 0.716649160 0.324801410 0.163405440 C23 C 0.775327560 0.405481650 0.326718220 C24 C 0.759861320 0.380485520 0.380717720 C25 C 0.761131590 0.431145580 0.385249150 C26 C 0.731808620 0.481311430 0.505581360 C27 C 0.618787040 0.287667670 0.000341600 C28 C 0.891247470 0.282171940 0.761914540 C29 C 0.760866320 0.483043420 0.395773170 N1 N 0.603902330 0.300622270 0.242266400 N2 N 0.820799250 0.296256490 0.848529220 N3 N 0.717007860 0.456162060 0.557058460 H1 H 0.692495280 0.351038410 0.630532430 H2 H 0.582578800 0.300777760 0.324959330 H3 H 0.745287450 0.322789890 0.793887740 H4 H 0.798913440 0.296422290 0.929650470 H5 H 0.853368410 0.322014710 0.392521750 H6 H 0.633363200 0.325036840 0.481042430 H7 H 0.795076930 0.350911510 0.241729650 H8 H 0.691731450 0.405303320 0.643487740 H9 H 0.738890260 0.324319110 0.072538360 H10 H 0.798592640 0.406403950 0.238700890 H11 H 0.695390940 0.455917690 0.638934910 H12 H 0.771952790 0.503260630 0.357446900 H13 H 0.922305720 0.271617810 0.779675070 H14 H 0.608117660 0.277960760 -0.098533190 H15 H 0.865391270 0.273581580 0.970952640 H16 H 0.558731200 0.279769510 0.113785360 H17 H 0.718641260 0.499680350 0.558842200 O1 O 0.688521270 0.299259450 -0.096549440 O2 O 0.804447150 0.458679550 0.226092520 O3 O 0.910838630 0.294781820 0.524863880 #END data_TH1_01824 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,+z 3 1/4-x,1/4+y,1/4+z 4 1/4+x,1/4-y,1/4+z 5 +x,1/2+y,1/2+z 6 -x,1/2-y,1/2+z 7 1/4-x,3/4+y,3/4+z 8 1/4+x,3/4-y,3/4+z 9 1/2+x,+y,1/2+z 10 1/2-x,-y,1/2+z 11 3/4-x,1/4+y,3/4+z 12 3/4+x,1/4-y,3/4+z 13 1/2+x,1/2+y,+z 14 1/2-x,1/2-y,+z 15 3/4-x,3/4+y,1/4+z 16 3/4+x,3/4-y,1/4+z _cell_length_a 36.5727 _cell_length_b 17.3889 _cell_length_c 16.8454 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.446515180 0.296245550 0.379549240 C2 C 0.484410280 0.384745860 0.701123450 C3 C 0.424282590 0.055175610 0.415919260 C4 C 0.437312620 0.387922340 0.499059260 C5 C 0.447254560 0.407638040 0.577327620 C6 C 0.359876300 -0.012298210 0.361344670 C7 C 0.462273670 0.168018930 0.429602920 C8 C 0.418430180 -0.028255760 0.430536450 C9 C 0.473702940 0.364498790 0.618569700 C10 C 0.398025340 0.099515060 0.375465930 C11 C 0.440172390 0.490363290 0.690696960 C12 C 0.490145980 0.301251640 0.580601430 C13 C 0.483567440 0.295783420 0.337685540 C14 C 0.403863570 0.178584310 0.361923710 C15 C 0.495472810 0.215572760 0.454484650 C16 C 0.480475630 0.281922780 0.504215440 C17 C 0.527616850 0.326568480 0.236860370 C18 C 0.453878350 0.325727630 0.463463110 C19 C 0.491910230 0.332848530 0.267753970 C20 C 0.435685920 0.211887720 0.388895390 C21 C 0.592119750 0.276074400 0.244777250 C22 C 0.456529620 0.090852830 0.442763610 C23 C 0.545017960 0.245900050 0.348128450 C24 C 0.510181830 0.251961900 0.378366750 C25 C 0.554375480 0.283112960 0.276783110 C26 C 0.571288600 0.358104840 0.135215000 C27 C 0.383999260 -0.058171380 0.399808480 C28 C 0.465384990 0.451317460 0.733637280 C29 C 0.598277970 0.317260000 0.170619640 N1 N 0.366317020 0.064245590 0.349120860 N2 N 0.431113590 0.469837920 0.614852410 N3 N 0.536904140 0.363119810 0.166656770 H1 H 0.425991090 0.330061230 0.348138120 H2 H 0.347566500 0.096081430 0.320187680 H3 H 0.416869550 0.421588470 0.467751010 H4 H 0.412194230 0.500621730 0.585232430 H5 H 0.510403300 0.269207820 0.613955640 H6 H 0.383427650 0.212290120 0.330638810 H7 H 0.515963680 0.181804680 0.485850880 H8 H 0.471459630 0.366522740 0.236478170 H9 H 0.476203640 0.055137350 0.473702230 H10 H 0.566233290 0.212888310 0.377422370 H11 H 0.517714260 0.394182440 0.138189600 H12 H 0.625208180 0.314390480 0.144256960 H13 H 0.471956910 0.468982460 0.793521390 H14 H 0.378111620 -0.118531870 0.408555050 H15 H 0.425763570 0.539952710 0.713841490 H16 H 0.334164260 -0.033486910 0.338105270 H17 H 0.575348360 0.389068950 0.080121630 O1 O 0.440989350 -0.067890680 0.465706780 O2 O 0.615831720 0.238437360 0.278689120 O3 O 0.507402910 0.347835940 0.738084800 #END data_TH1_01825 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 +z,+x,+y 3 +y,+z,+x 4 -x,-y,-z 5 -z,-x,-y 6 -y,-z,-x _cell_length_a 21.6023 _cell_length_b 21.6023 _cell_length_c 21.6023 _cell_angle_alpha 115.723 _cell_angle_beta 115.723 _cell_angle_gamma 115.723 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.528004370 0.037761440 0.291080340 C2 C 0.119731860 -0.197000500 -0.094611710 C3 C 0.739040060 0.327121780 0.399694940 C4 C 0.333070000 -0.069758490 0.175283680 C5 C 0.235043280 -0.126260820 0.080563610 C6 C 0.892318610 0.528416350 0.609285650 C7 C 0.595582790 0.134637000 0.263893550 C8 C 0.809113140 0.423461620 0.431629090 C9 C 0.222725250 -0.137586340 0.005559790 C10 C 0.749352830 0.336644790 0.473168750 C11 C 0.053260570 -0.226734690 -0.031200760 C12 C 0.309730500 -0.091666800 0.026354410 C13 C 0.546273830 -0.019896630 0.247143230 C14 C 0.682484080 0.244741700 0.442017360 C15 C 0.507309170 0.017982900 0.153739450 C16 C 0.405465060 -0.036489380 0.118760070 C17 C 0.585614460 -0.110501510 0.226005920 C18 C 0.416769100 -0.025711090 0.193417370 C19 C 0.571236060 -0.059057650 0.274089600 C20 C 0.606777750 0.145319830 0.338468350 C21 C 0.589632660 -0.175859310 0.100345220 C22 C 0.660920800 0.224424710 0.294441200 C23 C 0.549099340 -0.080909930 0.125661680 C24 C 0.535042560 -0.030672510 0.172515490 C25 C 0.574657610 -0.121761630 0.151568970 C26 C 0.625217200 -0.201037590 0.206082960 C27 C 0.886578130 0.524855530 0.542642850 C28 C 0.036121330 -0.240551210 -0.106543460 C29 C 0.615842860 -0.214496850 0.133965240 N1 N 0.826300850 0.437815620 0.576692880 N2 N 0.149288070 -0.171515420 0.059893460 N3 N 0.610781460 -0.150773860 0.251353300 H1 H 0.536680950 0.046056580 0.348655210 H2 H 0.833541160 0.444442040 0.629133500 H3 H 0.341747630 -0.061474200 0.232655260 H4 H 0.158282570 -0.163307650 0.113674170 H5 H 0.297681060 -0.101796720 -0.032959180 H6 H 0.691097490 0.252965490 0.499338840 H7 H 0.498647890 0.009707390 0.096255390 H8 H 0.579879850 -0.050775490 0.331446880 H9 H 0.655007570 0.219807080 0.239807420 H10 H 0.541231980 -0.090850070 0.068083810 H11 H 0.618583880 -0.142626920 0.304636520 H12 H 0.627756260 -0.254605930 0.099570250 H13 H -0.040769140 -0.284648570 -0.177778910 H14 H 0.939940730 0.597971410 0.570829110 H15 H -0.007877730 -0.258505760 -0.038675800 H16 H 0.949331920 0.602972110 0.691996480 H17 H 0.644633680 -0.229194720 0.232024760 O1 O 0.801348700 0.416829580 0.368739630 O2 O 0.580456630 -0.186440010 0.035286860 O3 O 0.107414610 -0.207724240 -0.160974110 #END data_TH1_01826 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 +x,-y,1/2+z 3 1/2+x,1/2+y,+z 4 1/2+x,1/2-y,1/2+z _cell_length_a 16.7691 _cell_length_b 18.2713 _cell_length_c 11.5305 _cell_angle_alpha 90.0 _cell_angle_beta 49.6812 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.129458160 0.439291280 0.366198020 C2 C 0.470464990 0.342223730 -0.248521930 C3 C 0.039814420 0.232955380 0.602816000 C4 C 0.321442580 0.453615230 0.117592150 C5 C 0.402420400 0.428426330 -0.031392740 C6 C 0.017793640 0.216896630 0.862703000 C7 C 0.080329880 0.309769150 0.400232250 C8 C 0.008672010 0.160235160 0.678604110 C9 C 0.385666560 0.369262320 -0.091560720 C10 C 0.057913420 0.292647130 0.660287380 C11 C 0.579871440 0.438383550 -0.265714380 C12 C 0.286794490 0.335458410 -0.000888750 C13 C 0.041952590 0.454086390 0.361431240 C14 C 0.087397800 0.361363200 0.587510420 C15 C 0.096481240 0.329829750 0.257669270 C16 C 0.207669780 0.359966980 0.144546670 C17 C -0.094504220 0.522206690 0.395886770 C18 C 0.225527810 0.419437640 0.203590150 C19 C -0.016155930 0.517329470 0.407870150 C20 C 0.098263190 0.369266620 0.459129230 C21 C -0.195590210 0.467915520 0.324200810 C22 C 0.051553530 0.242742230 0.471417380 C23 C -0.052506650 0.399494670 0.290856550 C24 C 0.023990560 0.394635470 0.302476150 C25 C -0.113183660 0.463404600 0.337378700 C26 C -0.230872940 0.591395450 0.431390040 C27 C -0.000773630 0.157321660 0.813374320 C28 C 0.568942850 0.381815510 -0.330372390 C29 C -0.252800830 0.536899680 0.376197290 N1 N 0.046302670 0.282848620 0.789613480 N2 N 0.499809720 0.461572830 -0.120878570 N3 N -0.154347270 0.585028830 0.441593800 H1 H 0.143283690 0.485174960 0.411694930 H2 H 0.059290990 0.325634880 0.830539680 H3 H 0.335181630 0.499315610 0.162956190 H4 H 0.511625180 0.503894410 -0.077592840 H5 H 0.276409460 0.290049690 -0.050514170 H6 H 0.101177520 0.407082260 0.632787730 H7 H 0.082679680 0.284011690 0.212244820 H8 H -0.002369440 0.563021160 0.453192860 H9 H 0.037048910 0.195720140 0.430042790 H10 H -0.068818090 0.355203530 0.246328510 H11 H -0.140848390 0.627036030 0.483425540 H12 H -0.313844760 0.543599140 0.369579050 H13 H 0.633779250 0.364757260 -0.445224890 H14 H -0.023205120 0.105889480 0.873692260 H15 H 0.652407790 0.468452680 -0.324743620 H16 H 0.011172930 0.215782900 0.962569930 H17 H -0.272527100 0.643017930 0.470540570 O1 O -0.007433560 0.107518250 0.630231940 O2 O -0.213091740 0.417236080 0.273535490 O3 O 0.457414420 0.290705040 -0.303016130 #END data_TH1_01827 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,+y,1/2-z 4 1/2-x,1/2-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,-y,1/2+z 8 1/2+x,1/2+y,1/2-z _cell_length_a 11.4095 _cell_length_b 23.3972 _cell_length_c 23.6271 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.769039400 0.783503670 0.195122050 C2 C 0.658539530 0.984353940 0.328700400 C3 C 0.891837490 0.864532670 0.042214800 C4 C 0.789828040 0.839857760 0.288934230 C5 C 0.761026640 0.889309970 0.320075880 C6 C 1.105134560 0.834385280 -0.006967700 C7 C 0.749530120 0.851654150 0.116818890 C8 C 0.928670050 0.894234710 -0.010507340 C9 C 0.689507150 0.932022930 0.296266130 C10 C 0.962574080 0.822083120 0.067010960 C11 C 0.776387410 0.944082830 0.405886620 C12 C 0.646988910 0.924735930 0.240824430 C13 C 0.648027110 0.761204780 0.178447490 C14 C 0.926768670 0.794189480 0.117005160 C15 C 0.636698140 0.861823380 0.150140710 C16 C 0.675012450 0.876499890 0.210366470 C17 C 0.493371540 0.692457800 0.167586330 C18 C 0.746910620 0.833928220 0.234777870 C19 C 0.607984540 0.706120610 0.185338250 C20 C 0.821388850 0.809098310 0.141283630 C21 C 0.299803020 0.720504340 0.124304730 C22 C 0.784615860 0.878831630 0.068021970 C23 C 0.464231310 0.790323390 0.136705850 C24 C 0.576071950 0.803735320 0.154004360 C25 C 0.420818940 0.734408310 0.143184440 C26 C 0.339689630 0.622911220 0.157101220 C27 C 1.041307390 0.875538970 -0.032956110 C28 C 0.708098380 0.986728420 0.385506670 C29 C 0.265483480 0.661200670 0.133343280 N1 N 1.068047260 0.808104170 0.041518170 N2 N 0.802762290 0.896605920 0.374640200 N3 N 0.450415140 0.637466470 0.173902880 H1 H 0.824520780 0.750673690 0.213977230 H2 H 1.118521730 0.777717190 0.059332760 H3 H 0.845091940 0.807147110 0.307698750 H4 H 0.853927560 0.865990920 0.391591470 H5 H 0.592159610 0.958393750 0.223706810 H6 H 0.982003810 0.761485850 0.135801490 H7 H 0.581308460 0.894606020 0.131312620 H8 H 0.663273470 0.673428660 0.204117550 H9 H 0.732176840 0.911682010 0.047885740 H10 H 0.406211440 0.821633840 0.117769010 H11 H 0.502480780 0.607517180 0.191373170 H12 H 0.178396790 0.648365690 0.120483600 H13 H 0.688817270 1.023760140 0.411274300 H14 H 1.073040930 0.895534200 -0.071277820 H15 H 0.813962280 0.945089150 0.447976350 H16 H 1.188988940 0.819939900 -0.023013310 H17 H 0.315752330 0.578680990 0.164152090 O1 O 0.868245820 0.931368540 -0.032766680 O2 O 0.235207190 0.756473320 0.102918780 O3 O 0.596339420 1.022085900 0.308680880 #END data_TH1_01828 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,1/2+y,1/2-z 4 1/2-x,-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,1/2-y,1/2+z 8 1/2+x,+y,1/2-z _cell_length_a 20.1002 _cell_length_b 19.8489 _cell_length_c 14.5626 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.884829850 0.233967460 0.091486530 C2 C 0.835138000 0.024511040 -0.177567020 C3 C 0.907609740 0.111946880 0.334594030 C4 C 0.913106810 0.179119650 -0.065094440 C5 C 0.899568910 0.127426130 -0.128822370 C6 C 1.016898140 0.126901130 0.450654720 C7 C 0.848157330 0.145776090 0.198028230 C8 C 0.912234730 0.068177620 0.417220760 C9 C 0.849860110 0.079249310 -0.110876450 C10 C 0.957095680 0.159994960 0.314918570 C11 C 0.923079290 0.073737610 -0.273267160 C12 C 0.813738210 0.083327600 -0.028285240 C13 C 0.816156800 0.265605210 0.104147680 C14 C 0.952195820 0.201240150 0.236378290 C15 C 0.792699250 0.145536030 0.126299640 C16 C 0.826884880 0.133743740 0.033994610 C17 C 0.735057040 0.354248220 0.112162780 C18 C 0.876933490 0.181809180 0.015127050 C19 C 0.801339060 0.333218300 0.098621650 C20 C 0.898195320 0.193832550 0.179067260 C21 C 0.614641150 0.328528860 0.145449400 C22 C 0.853021050 0.105565780 0.274718370 C23 C 0.701408500 0.238204260 0.136257370 C24 C 0.766073250 0.217587240 0.123065210 C25 C 0.684712660 0.306949540 0.131045050 C26 C 0.654668990 0.443807740 0.119896790 C27 C 0.971081870 0.079760980 0.473523040 C28 C 0.875990590 0.025873010 -0.260232800 C29 C 0.603942180 0.400961640 0.138270410 N1 N 1.010759620 0.166157160 0.373967900 N2 N 0.935045660 0.123274780 -0.210148810 N3 N 0.718479220 0.421867570 0.107083960 H1 H 0.923452750 0.271035620 0.076894700 H2 H 1.046109730 0.200570540 0.359757190 H3 H 0.951575250 0.216051240 -0.079600710 H4 H 0.970593670 0.157797540 -0.222845490 H5 H 0.775809060 0.045477700 -0.016508590 H6 H 0.990655290 0.238169550 0.221816030 H7 H 0.754138480 0.108520550 0.140872340 H8 H 0.839822990 0.370128400 0.084091990 H9 H 0.815771010 0.068111700 0.291787120 H10 H 0.661518010 0.203058950 0.150909190 H11 H 0.754581740 0.455624010 0.093566320 H12 H 0.553983290 0.419878630 0.148074510 H13 H 0.867707280 -0.012669100 -0.311472480 H14 H 0.977353150 0.049481760 0.534660000 H15 H 0.953899120 0.075568160 -0.334232250 H16 H 1.060922530 0.136224250 0.491626530 H17 H 0.647681970 0.497762670 0.114304230 O1 O 0.869613600 0.025978920 0.435548820 O2 O 0.570042170 0.288068950 0.162010210 O3 O 0.792011780 -0.017980080 -0.163165850 #END data_TH1_01829 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,+z 3 1/4-x,1/4+y,1/4+z 4 1/4+x,1/4-y,1/4+z 5 +x,1/2+y,1/2+z 6 -x,1/2-y,1/2+z 7 1/4-x,3/4+y,3/4+z 8 1/4+x,3/4-y,3/4+z 9 1/2+x,+y,1/2+z 10 1/2-x,-y,1/2+z 11 3/4-x,1/4+y,3/4+z 12 3/4+x,1/4-y,3/4+z 13 1/2+x,1/2+y,+z 14 1/2-x,1/2-y,+z 15 3/4-x,3/4+y,1/4+z 16 3/4+x,3/4-y,1/4+z _cell_length_a 15.4421 _cell_length_b 27.4781 _cell_length_c 26.9832 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.487445730 0.163739080 0.429758140 C2 C 0.700575000 0.319136850 0.508974620 C3 C 0.257794770 0.183244970 0.518591170 C4 C 0.584169620 0.239255740 0.414436620 C5 C 0.635493950 0.276529390 0.435102820 C6 C 0.094128230 0.189660300 0.475504920 C7 C 0.412414360 0.173666110 0.509225600 C8 C 0.181456740 0.189954610 0.551481300 C9 C 0.646598230 0.279990430 0.486756060 C10 C 0.248198810 0.180161000 0.466814500 C11 C 0.725938290 0.346904240 0.423769160 C12 C 0.605707100 0.245685580 0.517607800 C13 C 0.528857270 0.118214230 0.451991870 C14 C 0.321040460 0.173789790 0.435981200 C15 C 0.506931820 0.169338910 0.525349400 C16 C 0.555588100 0.209283280 0.497503260 C17 C 0.591857570 0.038315710 0.452489810 C18 C 0.544971740 0.206217050 0.445569720 C19 C 0.554528620 0.077418370 0.426248980 C20 C 0.401878150 0.170621870 0.457285620 C21 C 0.642072440 -0.000151380 0.532279450 C22 C 0.341245800 0.179882560 0.539261610 C23 C 0.575914920 0.083032000 0.529478590 C24 C 0.539465210 0.121230510 0.503929240 C25 C 0.602789330 0.040854250 0.504210280 C26 C 0.654756030 -0.041749400 0.452135440 C27 C 0.098858170 0.192899480 0.525518630 C28 C 0.739249150 0.352281440 0.473080130 C29 C 0.667094360 -0.041643750 0.501831490 N1 N 0.165993020 0.183483850 0.446579820 N2 N 0.675798200 0.310347860 0.404835570 N3 N 0.618358080 -0.003240000 0.427723340 H1 H 0.479274120 0.161393120 0.389686780 H2 H 0.159277400 0.181267120 0.409523100 H3 H 0.576010930 0.236906700 0.374524670 H4 H 0.667759790 0.307803870 0.367887070 H5 H 0.615527030 0.249347890 0.557210820 H6 H 0.312932130 0.171451240 0.396065200 H7 H 0.515085660 0.171683890 0.565360350 H8 H 0.546374580 0.075091980 0.386335310 H9 H 0.346452740 0.182388990 0.579242830 H10 H 0.585212980 0.083853620 0.569289070 H11 H 0.610473380 -0.004978130 0.390715570 H12 H 0.696063190 -0.072682160 0.520072060 H13 H 0.779268850 0.381587550 0.486916200 H14 H 0.040807920 0.197787230 0.547385660 H15 H 0.754132450 0.371159250 0.396547370 H16 H 0.033361250 0.191767640 0.455568230 H17 H 0.672928690 -0.072235660 0.428908880 O1 O 0.188482760 0.192739480 0.596705320 O2 O 0.652130090 0.001356660 0.577378570 O3 O 0.711025000 0.322778300 0.553917980 #END data_TH1_01830 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,-y,1/2-z 3 -x,1/2+y,1/2-z 4 1/2-x,1/2-y,+z 5 -x,-y,-z 6 1/2-x,+y,1/2+z 7 +x,1/2-y,1/2+z 8 1/2+x,1/2+y,-z _cell_length_a 21.611 _cell_length_b 19.6632 _cell_length_c 14.2532 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.485687310 0.177820140 0.297380140 C2 C 0.300332550 0.375569910 0.187146860 C3 C 0.533836130 0.097033560 0.025625440 C4 C 0.443902290 0.301165660 0.304321660 C5 C 0.397953500 0.347752550 0.276003180 C6 C 0.656676780 0.087615700 -0.032590590 C7 C 0.459446370 0.128599440 0.144365440 C8 C 0.547044940 0.068644980 -0.068977180 C9 C 0.349055620 0.326900540 0.217460850 C10 C 0.582017030 0.118779430 0.084910200 C11 C 0.356407910 0.461191950 0.279117760 C12 C 0.346595640 0.258774060 0.187449380 C13 C 0.446875880 0.121050950 0.340864580 C14 C 0.568955530 0.145609440 0.174486470 C15 C 0.395793620 0.137995180 0.189141950 C16 C 0.391402200 0.213235370 0.215014730 C17 C 0.415875990 0.039745000 0.457462250 C18 C 0.440257130 0.234835520 0.273823350 C19 C 0.456075980 0.091912940 0.427604120 C20 C 0.508263020 0.150249380 0.203211470 C21 C 0.324362510 -0.037269910 0.430354630 C22 C 0.472282070 0.102423400 0.056962110 C23 C 0.358832590 0.048466200 0.311353880 C24 C 0.398024180 0.099386310 0.282094250 C25 C 0.367049510 0.017699370 0.399620510 C26 C 0.385643680 -0.041329160 0.575183360 C27 C 0.612549130 0.065806030 -0.092991050 C28 C 0.308202150 0.444458950 0.222948550 C29 C 0.337837960 -0.064880060 0.523025020 N1 N 0.642546620 0.113414390 0.053877420 N2 N 0.400260410 0.414832270 0.305407370 N3 N 0.423852620 0.009368020 0.544285690 H1 H 0.523371880 0.194515530 0.342749610 H2 H 0.676948940 0.129003980 0.096413580 H3 H 0.481447890 0.317774840 0.349510230 H4 H 0.435291420 0.429642140 0.347289150 H5 H 0.308369740 0.244327650 0.142419540 H6 H 0.606477210 0.162245860 0.219701740 H7 H 0.358168680 0.121326680 0.143834940 H8 H 0.493619660 0.108551550 0.472775780 H9 H 0.436248410 0.085239740 0.009663380 H10 H 0.320821110 0.030346360 0.268486820 H11 H 0.458820110 0.025221580 0.585558020 H12 H 0.308428530 -0.105060600 0.549424830 H13 H 0.274254290 0.482302430 0.203379020 H14 H 0.625209170 0.045649350 -0.160934270 H15 H 0.363015730 0.512091230 0.306399320 H16 H 0.705563370 0.085905170 -0.049192430 H17 H 0.396367040 -0.061208040 0.644168240 O1 O 0.505681590 0.049427340 -0.121708110 O2 O 0.281533290 -0.057216390 0.380933150 O3 O 0.257342020 0.358382290 0.136101270 #END data_TH1_01831 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 +x,-y,1/2+z 3 1/2+x,1/2+y,+z 4 1/2+x,1/2-y,1/2+z _cell_length_a 14.9352 _cell_length_b 25.6013 _cell_length_c 8.475 _cell_angle_alpha 90.0 _cell_angle_beta 81.7897 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.473079440 1.201933530 0.618508400 C2 C 0.825383880 1.102472010 0.549931570 C3 C 0.362936090 1.128015890 0.231115160 C4 C 0.594618910 1.151183240 0.745862620 C5 C 0.680652000 1.127399090 0.724436990 C6 C 0.192684860 1.081209200 0.277136180 C7 C 0.480599430 1.174994190 0.339224750 C8 C 0.329214790 1.103270060 0.092162130 C9 C 0.734546740 1.127426060 0.573963950 C10 C 0.310484250 1.127984900 0.382918720 C11 C 0.796575160 1.080219820 0.834291420 C12 C 0.701389990 1.151554830 0.444782810 C13 C 0.495416920 1.257026540 0.555652860 C14 C 0.343130540 1.151574410 0.513838260 C15 C 0.571362110 1.202514470 0.339161260 C16 C 0.617436770 1.174785410 0.465470700 C17 C 0.494995830 1.350823030 0.557787090 C18 C 0.563999280 1.174486010 0.617211440 C19 C 0.468491930 1.302973900 0.632646720 C20 C 0.427240070 1.174692650 0.491036530 C21 C 0.576528380 1.401933280 0.326554550 C22 C 0.448624710 1.151953510 0.211581120 C23 C 0.574624540 1.304110590 0.330998460 C24 C 0.548816250 1.257372960 0.403877040 C25 C 0.548168470 1.351714360 0.406667120 C26 C 0.493680070 1.444746370 0.562406580 C27 C 0.239658180 1.079876760 0.128159320 C28 C 0.851751770 1.078871570 0.692882790 C29 C 0.544742570 1.448340700 0.417305430 N1 N 0.226185190 1.104395800 0.401776430 N2 N 0.713452340 1.103612750 0.851333560 N3 N 0.469054240 1.397731970 0.631957350 H1 H 0.431878190 1.201687810 0.735608090 H2 H 0.188768570 1.104420090 0.510500930 H3 H 0.553556370 1.150945900 0.862481370 H4 H 0.674772610 1.103637180 0.958892630 H5 H 0.744513770 1.150903930 0.330497470 H6 H 0.302114800 1.151339000 0.630500340 H7 H 0.612498330 1.202755990 0.222236070 H8 H 0.427447470 1.302715440 0.749281680 H9 H 0.487334410 1.151317510 0.093223450 H10 H 0.615533200 1.306123650 0.214724630 H11 H 0.431007420 1.397002070 0.740084770 H12 H 0.563108320 1.486124510 0.365434110 H13 H 0.917145420 1.060056640 0.683225790 H14 H 0.211308600 1.061226080 0.032014670 H15 H 0.815002220 1.062909740 0.941759460 H16 H 0.126077530 1.064045460 0.306150380 H17 H 0.469448480 1.478780370 0.631582740 O1 O 0.373935080 1.102877050 -0.041124080 O2 O 0.622860120 1.403531140 0.194796900 O3 O 0.873379630 1.102069300 0.419667360 #END data_TH1_01832 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,+z 3 1/4-x,1/4+y,1/4+z 4 1/4+x,1/4-y,1/4+z 5 +x,1/2+y,1/2+z 6 -x,1/2-y,1/2+z 7 1/4-x,3/4+y,3/4+z 8 1/4+x,3/4-y,3/4+z 9 1/2+x,+y,1/2+z 10 1/2-x,-y,1/2+z 11 3/4-x,1/4+y,3/4+z 12 3/4+x,1/4-y,3/4+z 13 1/2+x,1/2+y,+z 14 1/2-x,1/2-y,+z 15 3/4-x,3/4+y,1/4+z 16 3/4+x,3/4-y,1/4+z _cell_length_a 45.6925 _cell_length_b 30.0857 _cell_length_c 9.2779 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.652857110 0.584671770 0.609402730 C2 C 0.713272020 0.537201020 1.137137400 C3 C 0.690503510 0.714064130 0.533502960 C4 C 0.683721220 0.527819530 0.753736080 C5 C 0.698166800 0.517481430 0.883777940 C6 C 0.714467260 0.736660320 0.267100170 C7 C 0.666518400 0.659953180 0.685269340 C8 C 0.703102000 0.759276890 0.514971510 C9 C 0.698116020 0.547738550 0.999481300 C10 C 0.690584800 0.683161440 0.419608920 C11 C 0.726855370 0.466370700 1.024339990 C12 C 0.683426370 0.588560180 0.983699700 C13 C 0.622010220 0.595513480 0.662282240 C14 C 0.678573910 0.640381200 0.438383630 C15 C 0.652439990 0.641174080 0.821634410 C16 C 0.669316820 0.598707340 0.856856310 C17 C 0.569528270 0.591897320 0.669333150 C18 C 0.669533630 0.568024830 0.741499330 C19 C 0.596326340 0.578374630 0.608052090 C20 C 0.666737910 0.629236040 0.570010390 C21 C 0.540853960 0.636948870 0.849691170 C22 C 0.678249820 0.701692960 0.666746340 C23 C 0.595590940 0.639370020 0.837276810 C24 C 0.621766360 0.626211470 0.777595420 C25 C 0.568979760 0.622443700 0.784201750 C26 C 0.516975850 0.587778090 0.674477520 C27 C 0.715084550 0.767919790 0.372110650 C28 C 0.727642270 0.493958680 1.139636730 C29 C 0.514916870 0.617015280 0.785021370 N1 N 0.702660020 0.695430980 0.288609190 N2 N 0.712647210 0.477339230 0.899612490 N3 N 0.543305220 0.575299780 0.617316840 H1 H 0.653033170 0.560987010 0.520433970 H2 H 0.702694420 0.673266740 0.207262130 H3 H 0.683891990 0.504237820 0.665088350 H4 H 0.712656770 0.455740420 0.816681420 H5 H 0.683795410 0.611131480 1.074751170 H6 H 0.678744510 0.616778430 0.349794690 H7 H 0.652266290 0.664824390 0.910464920 H8 H 0.596509280 0.554785660 0.519425250 H9 H 0.678524020 0.726239620 0.752263460 H10 H 0.594426140 0.662829300 0.925769560 H11 H 0.543749230 0.553446980 0.535117400 H12 H 0.493758060 0.626231250 0.827889030 H13 H 0.739070690 0.484324550 1.236824070 H14 H 0.724583980 0.800242730 0.351750730 H15 H 0.737396430 0.434122530 1.024196710 H16 H 0.723259990 0.742471730 0.160329900 H17 H 0.497955140 0.572628480 0.625061520 O1 O 0.703246360 0.786686650 0.612968040 O2 O 0.539916040 0.663559720 0.949872270 O3 O 0.713485990 0.563144890 1.239240750 #END data_TH1_01833 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 9.3516 _cell_length_b 35.4152 _cell_length_c 10.6174 _cell_angle_alpha 90.0 _cell_angle_beta 46.895 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.013605910 0.872757650 0.935332030 C2 C 0.511300340 0.759113100 0.864330070 C3 C 0.274773760 0.878363410 0.408654370 C4 C 0.046703640 0.809987770 1.038747710 C5 C 0.172536940 0.782962740 1.017439070 C6 C 0.048408270 0.872683410 0.327229450 C7 C 0.294508530 0.879172630 0.623897620 C8 C 0.374612200 0.880540650 0.224303870 C9 C 0.377147460 0.787424190 0.888016790 C10 C 0.070561890 0.873547850 0.539934880 C11 C 0.214775950 0.724881760 1.106185950 C12 C 0.454792320 0.819287200 0.779819130 C13 C 0.083571120 0.909176330 0.955837690 C14 C -0.022575140 0.871526140 0.714326590 C15 C 0.391273740 0.881661010 0.695120840 C16 C 0.332203450 0.845691620 0.800423090 C17 C 0.055004800 0.967851210 1.084893000 C18 C 0.126992520 0.840873670 0.930908210 C19 C -0.033143430 0.935596960 1.084580030 C20 C 0.089320650 0.874334430 0.754479780 C21 C 0.353762040 1.006927750 0.954723160 C22 C 0.385159500 0.881141430 0.453759030 C23 C 0.374537530 0.945529770 0.825883650 C24 C 0.288758370 0.914033020 0.825367100 C25 C 0.259158290 0.973028750 0.955728050 C26 C 0.023018530 1.026532950 1.216256680 C27 C 0.244020410 0.877287500 0.194860600 C28 C 0.412648870 0.727476640 0.984395100 C29 C 0.218288930 1.033219600 1.095949560 N1 N -0.037681900 0.870821590 0.495150330 N2 N 0.096553060 0.751572960 1.123695200 N3 N -0.058169340 0.994962540 1.212498500 H1 H -0.144710650 0.869024400 1.036022540 H2 H -0.183782250 0.867377270 0.589295160 H3 H -0.110999810 0.806279430 1.139023220 H4 H -0.049894660 0.748436590 1.216208050 H5 H 0.612900250 0.821898480 0.681432760 H6 H -0.180266440 0.867807600 0.814665360 H7 H 0.549351290 0.885386880 0.594573830 H8 H -0.190835640 0.931871020 1.184849810 H9 H 0.542049100 0.884837840 0.349689480 H10 H 0.531243790 0.950345910 0.728299530 H11 H -0.204218660 0.991200440 1.304791550 H12 H 0.278083180 1.058470130 1.102438120 H13 H 0.502215100 0.705891140 0.973792510 H14 H 0.307757270 0.878652190 0.063354140 H15 H 0.138886740 0.701596150 1.196511480 H16 H -0.050909040 0.870214300 0.307878630 H17 H -0.079878040 1.045734290 1.322091010 O1 O 0.552497590 0.884722350 0.107968450 O2 O 0.531497890 1.011960940 0.843209060 O3 O 0.690089300 0.762490410 0.752213800 #END data_TH1_01834 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,1/2+z 3 1/2-x,1/2+y,1/2+z 4 1/2+x,1/2-y,+z _cell_length_a 17.8666 _cell_length_b 10.8076 _cell_length_c 15.4812 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.633312280 0.159952130 0.750422850 C2 C 0.898008380 -0.007615800 0.567851080 C3 C 0.462468530 0.033516390 0.574412360 C4 C 0.759181510 0.041107510 0.751995200 C5 C 0.822750100 0.002067260 0.705408810 C6 C 0.340911930 -0.105806920 0.631690660 C7 C 0.577402920 0.141966540 0.606285490 C8 C 0.405665130 -0.006933230 0.510137080 C9 C 0.831213010 0.033023620 0.617639910 C10 C 0.455437280 0.002554240 0.662348090 C11 C 0.940146750 -0.106679490 0.701928290 C12 C 0.775266440 0.103625000 0.576840910 C13 C 0.634699920 0.299613520 0.735299330 C14 C 0.509632980 0.041422700 0.722737430 C15 C 0.647614300 0.218387830 0.588251140 C16 C 0.713184430 0.141804530 0.622206140 C17 C 0.631426850 0.515071790 0.773019450 C18 C 0.705375350 0.110092270 0.710319750 C19 C 0.629204140 0.389634800 0.797928850 C20 C 0.569671180 0.110249720 0.694406920 C21 C 0.641557860 0.679977880 0.658470910 C22 C 0.524450800 0.103954390 0.547437100 C23 C 0.644632270 0.453908310 0.623007990 C24 C 0.642469470 0.331433860 0.647199650 C25 C 0.639146080 0.548012610 0.685512290 C26 C 0.628005810 0.730311080 0.812240270 C27 C 0.344328990 -0.079206400 0.546286210 C28 C 0.951703880 -0.080096220 0.617476940 C29 C 0.635323670 0.768242940 0.729284040 N1 N 0.394380730 -0.066777510 0.688701470 N2 N 0.877890820 -0.067446390 0.745380590 N3 N 0.626032880 0.607881600 0.834385680 H1 H 0.627315470 0.135451080 0.818403490 H2 H 0.389461130 -0.088824530 0.751653200 H3 H 0.753185110 0.016719670 0.819709180 H4 H 0.871717890 -0.089496000 0.808184610 H5 H 0.783437550 0.125907260 0.509224420 H6 H 0.503682960 0.017039360 0.790457720 H7 H 0.653599480 0.242843030 0.520371450 H8 H 0.623226310 0.365198440 0.865636480 H9 H 0.528241610 0.126260640 0.479310270 H10 H 0.650520670 0.482307320 0.556197400 H11 H 0.620511970 0.584099940 0.896962190 H12 H 0.636695580 0.865811300 0.713828960 H13 H 1.001539540 -0.112484560 0.584894460 H14 H 0.301143880 -0.111434870 0.502805130 H15 H 0.979402820 -0.160375270 0.739846650 H16 H 0.295788860 -0.159363640 0.659721410 H17 H 0.623300750 0.794506750 0.865696430 O1 O 0.410807600 0.019092870 0.433186220 O2 O 0.648236030 0.710582780 0.582504670 O3 O 0.906401230 0.018395600 0.491279490 #END data_TH1_01835 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 30.229 _cell_length_b 12.0787 _cell_length_c 21.7286 _cell_angle_alpha 90.0 _cell_angle_beta 125.2253 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.193117410 0.535531250 0.641698910 C2 C 0.375264340 0.326516150 0.665844660 C3 C 0.084083140 0.257201450 0.565250120 C4 C 0.295975930 0.494116490 0.720675080 C5 C 0.339218190 0.442115310 0.724386510 C6 C 0.034644820 0.197921640 0.636101290 C7 C 0.144095260 0.378648080 0.557302570 C8 C 0.046937890 0.160305390 0.535868760 C9 C 0.329983000 0.381699520 0.662589610 C10 C 0.094273600 0.318097360 0.627426120 C11 C 0.434259980 0.400186760 0.794311030 C12 C 0.276893290 0.373811180 0.596861090 C13 C 0.168453920 0.606298750 0.570822880 C14 C 0.129565500 0.409847940 0.654806660 C15 C 0.174968260 0.424340830 0.526698200 C16 C 0.234639130 0.424506210 0.593138600 C17 C 0.133447160 0.770622390 0.494907350 C18 C 0.244468660 0.484933980 0.655598010 C19 C 0.156181350 0.717300170 0.564771440 C20 C 0.153977000 0.439098130 0.619783690 C21 C 0.099454180 0.766819090 0.358264400 C22 C 0.109636010 0.289124700 0.530653980 C23 C 0.136393330 0.598120770 0.440172700 C24 C 0.158581500 0.545940060 0.508315090 C25 C 0.123413650 0.711476730 0.432222150 C26 C 0.098542980 0.936165870 0.419908700 C27 C 0.023111290 0.135895790 0.576598060 C28 C 0.428155700 0.340904300 0.736958810 C29 C 0.087882130 0.884148510 0.357478310 N1 N 0.069069460 0.286481380 0.661357520 N2 N 0.391505220 0.449711530 0.789001200 N3 N 0.120626980 0.882165850 0.486912250 H1 H 0.200725240 0.582137440 0.689908110 H2 H 0.076418890 0.330173450 0.705837730 H3 H 0.303535880 0.540544870 0.768682940 H4 H 0.398019500 0.492977150 0.833152040 H5 H 0.271127020 0.326700620 0.550280860 H6 H 0.137155700 0.456295560 0.702825200 H7 H 0.167371560 0.377797500 0.478564300 H8 H 0.163761090 0.763697660 0.612801140 H9 H 0.100945940 0.240549120 0.482911140 H10 H 0.128172570 0.554926570 0.390855890 H11 H 0.127840050 0.924324430 0.531839500 H12 H 0.070388070 0.929163010 0.305280560 H13 H 0.462786450 0.302699170 0.742893200 H14 H -0.004294940 0.066311510 0.557964790 H15 H 0.473225790 0.411791470 0.847543470 H16 H 0.017337720 0.181057350 0.667050190 H17 H 0.090225420 1.023265270 0.420406930 O1 O 0.037542720 0.106138320 0.481739420 O2 O 0.090384610 0.716682620 0.302941600 O3 O 0.368038290 0.273438610 0.612576980 #END data_TH1_01836 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,+y,1/2-z 4 1/2-x,1/2-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,-y,1/2+z 8 1/2+x,1/2+y,1/2-z _cell_length_a 13.8236 _cell_length_b 11.5582 _cell_length_c 34.1752 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.349535310 0.644909370 0.620452400 C2 C 0.426864560 0.827978310 0.465579660 C3 C 0.366766180 0.959608240 0.687955890 C4 C 0.300592540 0.662369560 0.547539330 C5 C 0.321814170 0.708499140 0.510321880 C6 C 0.220847410 1.022418890 0.740090200 C7 C 0.430165570 0.824289040 0.640595610 C8 C 0.377501460 1.069302740 0.710273190 C9 C 0.403746550 0.778853890 0.504692300 C10 C 0.284975780 0.888554860 0.692873590 C11 C 0.280907240 0.728730850 0.442268060 C12 C 0.464393420 0.802660280 0.536769320 C13 C 0.443847750 0.582859540 0.630572790 C14 C 0.275557520 0.784709070 0.671561660 C15 C 0.501416220 0.774715180 0.610822700 C16 C 0.443792130 0.757716530 0.573114820 C17 C 0.545298150 0.426126560 0.651636280 C18 C 0.361285470 0.687181680 0.578369330 C19 C 0.452424910 0.470528290 0.643543800 C20 C 0.347664890 0.753720020 0.645811240 C21 C 0.726403720 0.449512790 0.654994570 C22 C 0.439237010 0.925611410 0.661422530 C23 C 0.616989020 0.609851040 0.633258540 C24 C 0.526401850 0.653334940 0.625347660 C25 C 0.628094220 0.495390110 0.646555150 C26 C 0.645532350 0.268020410 0.672823220 C27 C 0.297584320 1.094606020 0.736741620 C28 C 0.358457510 0.796932530 0.434873330 C29 C 0.728025600 0.329978590 0.668558030 N1 N 0.213774140 0.922240000 0.719005330 N2 N 0.262252060 0.685243800 0.478702000 N3 N 0.556449920 0.313521130 0.664729120 H1 H 0.285864930 0.590499740 0.624489410 H2 H 0.155313320 0.871266600 0.722478350 H3 H 0.237177880 0.608172480 0.551573520 H4 H 0.203663560 0.634887920 0.482797530 H5 H 0.526881690 0.857115320 0.531474220 H6 H 0.212149630 0.730485820 0.675573200 H7 H 0.564985900 0.829050250 0.606792290 H8 H 0.388989170 0.416357660 0.647564380 H9 H 0.501294610 0.982200340 0.658306050 H10 H 0.682141860 0.660940050 0.629649130 H11 H 0.497107430 0.264115610 0.668344520 H12 H 0.797434980 0.291527850 0.675207270 H13 H 0.371252260 0.830014840 0.405725740 H14 H 0.301067200 1.173260090 0.753827930 H15 H 0.229319250 0.704733760 0.419834230 H16 H 0.160810110 1.039764750 0.759594600 H17 H 0.645303060 0.179129710 0.682861220 O1 O 0.448251100 1.132444040 0.706389250 O2 O 0.799475240 0.508540570 0.650760410 O3 O 0.497935230 0.889533830 0.460079380 #END data_TH1_01837 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,+y,1/2-z 4 1/2-x,1/2-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,-y,1/2+z 8 1/2+x,1/2+y,1/2-z _cell_length_a 13.5675 _cell_length_b 11.0761 _cell_length_c 40.8376 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.425845370 0.638971800 0.392345350 C2 C 0.558018840 1.125752330 0.420782430 C3 C 0.139622660 0.716727600 0.351463170 C4 C 0.560294280 0.803977750 0.387445950 C5 C 0.589817990 0.922947910 0.394843760 C6 C 0.080606180 0.620038170 0.291570750 C7 C 0.263601810 0.736501180 0.393569030 C8 C 0.039894090 0.747357750 0.338848980 C9 C 0.527676210 1.000118560 0.412831900 C10 C 0.203270710 0.640660000 0.333712520 C11 C 0.711219130 1.080611020 0.391283680 C12 C 0.435433180 0.956927250 0.423369510 C13 C 0.401404500 0.589251440 0.426279970 C14 C 0.297677520 0.612204250 0.345910710 C15 C 0.309614370 0.779805760 0.425627120 C16 C 0.406493840 0.840841170 0.416170750 C17 C 0.405189120 0.449191920 0.471148860 C18 C 0.469605530 0.764269620 0.398089440 C19 C 0.434864810 0.482119390 0.439287270 C20 C 0.326794410 0.659992370 0.375499690 C21 C 0.310541170 0.490751910 0.523053590 C22 C 0.171483610 0.764171680 0.381625990 C23 C 0.309371440 0.633443610 0.475471480 C24 C 0.338254400 0.665724140 0.444377540 C25 C 0.342329850 0.524526580 0.489431510 C26 C 0.410001570 0.307664610 0.515780850 C27 C 0.015859290 0.692538820 0.307401970 C28 C 0.655038340 1.159371670 0.408468280 C29 C 0.349729440 0.375939370 0.534652310 N1 N 0.171712580 0.594109250 0.304036010 N2 N 0.680541900 0.965713810 0.384499750 N3 N 0.437497430 0.342054930 0.484949540 H1 H 0.474567210 0.579936890 0.378392450 H2 H 0.217374780 0.539698620 0.291376190 H3 H 0.608801030 0.745146050 0.373547570 H4 H 0.724885000 0.910342710 0.371630440 H5 H 0.389308490 1.018566850 0.437163730 H6 H 0.346233290 0.553405230 0.332021020 H7 H 0.260963200 0.838755070 0.439556630 H8 H 0.483389540 0.423332870 0.425381770 H9 H 0.120749810 0.822433350 0.394695050 H10 H 0.261043740 0.689433360 0.490175280 H11 H 0.482470300 0.288287960 0.471823620 H12 H 0.329301950 0.346251220 0.558952980 H13 H 0.681378900 1.249694740 0.413438420 H14 H -0.055690800 0.711350170 0.296898530 H15 H 0.783473290 1.103949200 0.381944090 H16 H 0.064063180 0.578512270 0.268193870 H17 H 0.439833150 0.222135790 0.523977670 O1 O -0.016666980 0.813534120 0.353955830 O2 O 0.255745660 0.555189440 0.539382150 O3 O 0.504878050 1.194433230 0.436428020 #END data_TH1_01838 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,+y,1/2-z 4 1/2-x,1/2-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,-y,1/2+z 8 1/2+x,1/2+y,1/2-z _cell_length_a 29.7447 _cell_length_b 12.2212 _cell_length_c 13.5949 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.082468020 0.249360910 0.325878840 C2 C 0.236279190 0.214229490 0.586133130 C3 C 0.024601330 -0.071197370 0.366075720 C4 C 0.129723220 0.329124770 0.468922350 C5 C 0.167463160 0.317695950 0.530835120 C6 C -0.066165660 -0.098136670 0.410986290 C7 C 0.087044190 0.049085780 0.331310780 C8 C 0.006928910 -0.184118280 0.378902290 C9 C 0.196376830 0.227152030 0.521268930 C10 C -0.003645650 0.020503560 0.376247440 C11 C 0.212974790 0.386685640 0.663240530 C12 C 0.187117670 0.147933200 0.448931260 C13 C 0.103856350 0.242005040 0.223931780 C14 C 0.013472400 0.127211270 0.363909090 C15 C 0.135384140 0.081233000 0.306701620 C16 C 0.150298130 0.158950640 0.388442200 C17 C 0.119609530 0.295288920 0.057441800 C18 C 0.121532640 0.250276840 0.398816970 C19 C 0.097214500 0.313904970 0.147308330 C20 C 0.058314500 0.140472890 0.341721570 C21 C 0.172132480 0.184186130 -0.048374950 C22 C 0.070277520 -0.055001930 0.343375100 C23 C 0.154443740 0.132637670 0.125695760 C24 C 0.132612190 0.150674300 0.213457620 C25 C 0.148336260 0.204656120 0.046042820 C26 C 0.134904720 0.350137880 -0.109117650 C27 C -0.040841900 -0.189725460 0.402220280 C28 C 0.242090020 0.301681270 0.657905310 C29 C 0.162958080 0.264632560 -0.124928090 N1 N -0.048580760 0.004308350 0.398593160 N2 N 0.176654770 0.395510060 0.602104940 N3 N 0.113660750 0.366016740 -0.021076880 H1 H 0.060284710 0.319836930 0.333921090 H2 H -0.068731540 0.070040070 0.405836000 H3 H 0.107617600 0.399309730 0.476910310 H4 H 0.155919810 0.460226590 0.608823560 H5 H 0.210016560 0.079201820 0.443445840 H6 H -0.008611250 0.197435010 0.371913050 H7 H 0.157532000 0.010859200 0.298677200 H8 H 0.075113640 0.384092440 0.155341250 H9 H 0.091137370 -0.127272750 0.336032250 H10 H 0.176771380 0.063637840 0.114565270 H11 H 0.093090170 0.430813860 -0.012757420 H12 H 0.179265760 0.254296170 -0.195424460 H13 H 0.270518620 0.297019040 0.707329770 H14 H -0.055743080 -0.269641280 0.412467930 H15 H 0.216745800 0.452408910 0.716055170 H16 H -0.101699490 -0.100677980 0.428268250 H17 H 0.127681580 0.410716530 -0.165088980 O1 O 0.031017410 -0.265115010 0.370361030 O2 O 0.197305050 0.105614900 -0.059779760 O3 O 0.261880980 0.135860010 0.578967790 #END data_TH1_01839 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,+y,1/2-z 4 1/2-x,1/2-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,-y,1/2+z 8 1/2+x,1/2+y,1/2-z _cell_length_a 14.886 _cell_length_b 11.1386 _cell_length_c 32.8389 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.540298360 0.284885850 0.645378740 C2 C 0.692697660 0.459159430 0.493977950 C3 C 0.781799210 0.165098940 0.705554330 C4 C 0.555470320 0.455104930 0.592094000 C5 C 0.593851440 0.494258930 0.555154770 C6 C 0.822418520 0.235784660 0.784873600 C7 C 0.681549520 0.171769570 0.647764210 C8 C 0.866218590 0.120330640 0.724408900 C9 C 0.651829920 0.418854620 0.532970340 C10 C 0.723318510 0.241490820 0.727068770 C11 C 0.611247370 0.648204100 0.504415930 C12 C 0.671076500 0.303559860 0.548165510 C13 C 0.495299000 0.167608470 0.632511020 C14 C 0.643437630 0.283387260 0.708891160 C15 C 0.647260710 0.143783780 0.604958040 C16 C 0.633680830 0.265196090 0.584213440 C17 C 0.376609320 0.022712180 0.626404140 C18 C 0.575558670 0.341808970 0.606191610 C19 C 0.407878200 0.134746280 0.640497460 C20 C 0.623402950 0.248438340 0.669706240 C21 C 0.401526450 -0.172876670 0.589482570 C22 C 0.759483230 0.130962130 0.665555320 C23 C 0.522739580 -0.018412750 0.596814140 C24 C 0.553375430 0.090896490 0.610547430 C25 C 0.433748190 -0.054518280 0.604497120 C26 C 0.256802060 -0.121137620 0.620657200 C27 C 0.881509500 0.162198250 0.765882860 C28 C 0.667472830 0.580223590 0.481615590 C29 C 0.308223930 -0.199554140 0.599436290 N1 N 0.745460690 0.274934570 0.766426910 N2 N 0.575051840 0.607683670 0.540130130 N3 N 0.289068680 -0.013065740 0.633922680 H1 H 0.495463510 0.344037590 0.662323790 H2 H 0.703517780 0.329600150 0.781764980 H3 H 0.510810260 0.513997240 0.608982740 H4 H 0.533553070 0.661489570 0.556054950 H5 H 0.715961770 0.247694380 0.530372460 H6 H 0.598758620 0.342308490 0.725758030 H7 H 0.692033560 0.084725580 0.588040130 H8 H 0.363238510 0.193683510 0.657379220 H9 H 0.805902320 0.072070250 0.649811730 H10 H 0.565035140 -0.079901740 0.579871300 H11 H 0.248301200 0.042336430 0.649604100 H12 H 0.280741000 -0.284389610 0.589361230 H13 H 0.695023430 0.614840660 0.453492860 H14 H 0.941826960 0.132778390 0.781295470 H15 H 0.591736440 0.738315820 0.495723300 H16 H 0.832634080 0.267812120 0.815672020 H17 H 0.187365690 -0.139386090 0.628335220 O1 O 0.918089770 0.053692630 0.706148750 O2 O 0.450312930 -0.241494260 0.570340270 O3 O 0.743428900 0.394765110 0.474196920 #END data_TH1_01840 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,1/2+y,1/2-z 4 1/2-x,-y,1/2+z _cell_length_a 16.0381 _cell_length_b 18.8226 _cell_length_c 10.5959 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.971386580 0.612815600 0.238226190 C2 C 1.308421980 0.550613610 0.402896910 C3 C 1.003191030 0.830030560 0.117634110 C4 C 1.100731510 0.530537900 0.230982300 C5 C 1.182636440 0.517233670 0.273171820 C6 C 0.949314210 0.875603170 -0.119018170 C7 C 1.018075620 0.735571580 0.270275270 C8 C 1.016164590 0.905687360 0.082321120 C9 C 1.222071020 0.564093790 0.357745740 C10 C 0.964608340 0.782138540 0.033989870 C11 C 1.305043190 0.443444290 0.271126830 C12 C 1.178604580 0.624572960 0.399785210 C13 C 0.924175600 0.620247170 0.362745550 C14 C 0.952613230 0.710513280 0.068473390 C15 C 1.042879040 0.700262430 0.394542170 C16 C 1.098663590 0.637644630 0.358704790 C17 C 0.815571720 0.598698070 0.513989790 C18 C 1.059778900 0.590156420 0.273776150 C19 C 0.851356500 0.585880500 0.394593630 C20 C 0.979239290 0.688028340 0.185394120 C21 C 0.816425860 0.659812500 0.725661250 C22 C 1.029727840 0.805460610 0.236459940 C23 C 0.927970820 0.680194440 0.564218280 C24 C 0.962983610 0.667752230 0.447725660 C25 C 0.853583930 0.645875540 0.599492560 C26 C 0.706166770 0.576348280 0.664039730 C27 C 0.985945860 0.924355610 -0.043090820 C28 C 1.346509830 0.486326840 0.352350150 C29 C 0.739509060 0.621037780 0.750585740 N1 N 0.938561670 0.806472320 -0.082884360 N2 N 1.225574770 0.457768630 0.231940800 N3 N 0.742365940 0.565006860 0.548959330 H1 H 0.941418870 0.576159870 0.172694620 H2 H 0.910968080 0.772112430 -0.142584620 H3 H 1.070859350 0.494040910 0.165705060 H4 H 1.197239360 0.424313130 0.171421390 H5 H 1.210695380 0.659606580 0.464851960 H6 H 0.922766310 0.673982290 0.003229610 H7 H 1.072804260 0.736865540 0.459966700 H8 H 0.821519340 0.549375460 0.329293960 H9 H 1.059209600 0.843651280 0.298687340 H10 H 0.955684100 0.716200500 0.632155460 H11 H 0.715273410 0.531271920 0.487630760 H12 H 0.709371710 0.628893890 0.840825370 H13 H 1.409356930 0.473548040 0.381582310 H14 H 0.993560020 0.978659090 -0.074404640 H15 H 1.332308090 0.395468640 0.232603580 H16 H 0.926480470 0.888478810 -0.212466660 H17 H 0.649081780 0.547089400 0.680861970 O1 O 1.049694930 0.948260010 0.153911080 O2 O 0.848602930 0.700772620 0.801515510 O3 O 1.343886760 0.590843250 0.476595950 #END data_TH1_01841 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,+y,1/2-z 4 1/2-x,1/2-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,-y,1/2+z 8 1/2+x,1/2+y,1/2-z _cell_length_a 18.7278 _cell_length_b 13.7799 _cell_length_c 20.6718 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.891043160 0.285825090 0.975275480 C2 C 0.602299420 0.180105060 1.048161360 C3 C 0.845984030 0.476236780 0.814743140 C4 C 0.794390760 0.269130350 1.064189760 C5 C 0.723783410 0.242707490 1.080013800 C6 C 0.906178420 0.660858880 0.806776830 C7 C 0.832551400 0.324846490 0.872363330 C8 C 0.828102490 0.537976200 0.758012370 C9 C 0.676873130 0.208194670 1.032050360 C10 C 0.892236140 0.509711320 0.863550460 C11 C 0.631336960 0.225317290 1.159923610 C12 C 0.701393240 0.200375280 0.967913430 C13 C 0.918450260 0.193834530 0.942345530 C14 C 0.908830080 0.450539760 0.917128190 C15 C 0.805395020 0.222248900 0.885722950 C16 C 0.770287200 0.226134100 0.952379730 C17 C 0.998796710 0.061774940 0.921208020 C18 C 0.816853000 0.260681290 1.001009650 C19 C 0.981228080 0.146204160 0.956302050 C20 C 0.879079840 0.359340180 0.921039000 C21 C 0.970914640 -0.062392750 0.835301640 C22 C 0.816418390 0.382697980 0.820104190 C23 C 0.889174080 0.076831340 0.859482200 C24 C 0.871941810 0.159248630 0.893682390 C25 C 0.952952260 0.026564890 0.872628500 C26 C 1.080028890 -0.069891020 0.900831990 C27 C 0.862135970 0.633093560 0.758213960 C28 C 0.583559020 0.191638890 1.116158390 C29 C 1.038338040 -0.107566950 0.853549790 N1 N 0.921248170 0.601797320 0.858142900 N2 N 0.699496990 0.250345900 1.143086330 N3 N 1.061528240 0.012160870 0.934034100 H1 H 0.926945330 0.312480170 1.012815120 H2 H 0.954330590 0.625601170 0.893121550 H3 H 0.830168760 0.295687000 1.101566830 H4 H 0.733152600 0.275063450 1.177326770 H5 H 0.663972090 0.173570410 0.932119600 H6 H 0.944588510 0.477059840 0.954532230 H7 H 0.769545100 0.195641460 0.848239350 H8 H 1.016979850 0.172777560 0.993694440 H9 H 0.781012730 0.359065860 0.781727330 H10 H 0.855032670 0.047870220 0.821793960 H11 H 1.094252590 0.037484910 0.968814290 H12 H 1.054452490 -0.172598560 0.828152490 H13 H 0.530007510 0.172444300 1.130988870 H14 H 0.851257890 0.681494000 0.718222520 H15 H 0.618394320 0.234359270 1.210636980 H16 H 0.931942420 0.731219990 0.807761510 H17 H 1.130282980 -0.102432850 0.915054310 O1 O 0.787877570 0.510114690 0.714965770 O2 O 0.931658610 -0.094229440 0.792748690 O3 O 0.560580110 0.149887320 1.007031210 #END data_TH1_01842 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 +x,-y,1/2+z 3 1/2+x,1/2+y,+z 4 1/2+x,1/2-y,1/2+z _cell_length_a 11.2154 _cell_length_b 24.8812 _cell_length_c 11.379 _cell_angle_alpha 90.0 _cell_angle_beta 74.2548 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.069068300 0.821872640 0.760990470 C2 C -0.386076850 0.920549390 0.719082730 C3 C -0.069538180 0.665404560 0.894900760 C4 C -0.049250850 0.874091830 0.630871540 C5 C -0.161602560 0.897623070 0.624215120 C6 C 0.043601690 0.571503360 0.785057350 C7 C -0.076700670 0.762401830 0.902060790 C8 C -0.122289780 0.612838140 0.945914120 C9 C -0.267095570 0.895871530 0.725024610 C10 C 0.035185460 0.668049950 0.793429880 C11 C -0.277475870 0.946011520 0.508955400 C12 C -0.259013350 0.870260470 0.832858190 C13 C 0.090045110 0.849209240 0.873930660 C14 C 0.084436920 0.718118570 0.745825750 C15 C -0.124583670 0.818080170 0.948605420 C16 C -0.149437030 0.847270380 0.839518800 C17 C 0.201733680 0.897325010 0.993193610 C18 C -0.044181980 0.849315500 0.737621360 C19 C 0.197590990 0.873892150 0.881548110 C20 C 0.028510110 0.764494200 0.800125720 C21 C 0.100921890 0.920140800 1.213640130 C22 C -0.124639990 0.713498230 0.948402700 C23 C -0.010924030 0.870058950 1.084796580 C24 C -0.015134290 0.847164470 0.975905860 C25 C 0.097648840 0.895570170 1.095431480 C26 C 0.315318550 0.945532700 1.110954750 C27 C -0.056795610 0.566146130 0.882334860 C28 C -0.382237570 0.945740390 0.602479410 C29 C 0.218598520 0.945250720 1.212644130 N1 N 0.089208770 0.620652630 0.740969590 N2 N -0.169844560 0.922843590 0.518208280 N3 N 0.308456860 0.922453410 1.003935560 H1 H 0.150244600 0.823460330 0.682340990 H2 H 0.164135550 0.622640010 0.668372490 H3 H 0.031627740 0.875662770 0.552550820 H4 H -0.094248520 0.924046660 0.446186240 H5 H -0.341864300 0.869591620 0.908828110 H6 H 0.165293050 0.719719580 0.667486110 H7 H -0.205640350 0.816491230 1.027132340 H8 H 0.278434950 0.875463450 0.803192280 H9 H -0.205134960 0.710095880 1.026400530 H10 H -0.089442060 0.869385580 1.165166720 H11 H 0.382823000 0.923661260 0.930664920 H12 H 0.226920790 0.963853370 1.295958600 H13 H -0.465955100 0.964416640 0.592323560 H14 H -0.090658670 0.526692220 0.915052140 H15 H -0.272845710 0.964530420 0.421680490 H16 H 0.093451260 0.537290940 0.736669820 H17 H 0.403441930 0.963986850 1.108470690 O1 O -0.213554690 0.609689190 1.034303660 O2 O 0.011164720 0.919017310 1.303830980 O3 O -0.479088350 0.919429540 0.805969120 #END data_TH1_01843 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,1/2+y,1/2-z 4 1/2-x,-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,1/2-y,1/2+z 8 1/2+x,+y,1/2-z _cell_length_a 28.025 _cell_length_b 11.097 _cell_length_c 24.2548 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.407240420 0.167314260 0.656048040 C2 C 0.587030070 -0.006096530 0.743927650 C3 C 0.344091830 -0.170372730 0.606661430 C4 C 0.468658240 0.162797060 0.735807730 C5 C 0.512581570 0.118728400 0.755739680 C6 C 0.251791300 -0.233247850 0.638392560 C7 C 0.409033970 -0.027312620 0.608185070 C8 C 0.324591550 -0.288225090 0.588120950 C9 C 0.540648140 0.040941830 0.723347970 C10 C 0.316788330 -0.091768830 0.639507350 C11 C 0.571205740 0.110103920 0.828039680 C12 C 0.524272660 0.007593870 0.670666050 C13 C 0.422033760 0.224025510 0.601261990 C14 C 0.335637830 0.019776140 0.656845660 C15 C 0.458442250 0.023641330 0.595364470 C16 C 0.481411930 0.050512630 0.651145880 C17 C 0.427200740 0.377077090 0.531524140 C18 C 0.453573500 0.128578020 0.684092620 C19 C 0.410654440 0.338317220 0.583480520 C20 C 0.381236740 0.050793400 0.641157590 C21 C 0.472583660 0.340167970 0.443401210 C22 C 0.390577180 -0.136143850 0.591299130 C23 C 0.465975070 0.183999770 0.517571360 C24 C 0.449854710 0.146014530 0.568268140 C25 C 0.454934980 0.300288520 0.498264130 C26 C 0.431909090 0.531619300 0.462225600 C27 C 0.276135860 -0.312913630 0.606791800 C28 C 0.599889090 0.035098320 0.799016820 C29 C 0.458699940 0.462325180 0.428240570 N1 N 0.271053720 -0.125701950 0.654561800 N2 N 0.528783800 0.151366300 0.807572790 N3 N 0.416388550 0.491463840 0.512412870 H1 H 0.385775880 0.227536880 0.681487470 H2 H 0.251580350 -0.069318470 0.678064770 H3 H 0.447266200 0.222782120 0.761134540 H4 H 0.508642230 0.207028460 0.830680510 H5 H 0.546705140 -0.052418240 0.646755210 H6 H 0.314270660 0.079791160 0.682185720 H7 H 0.479872670 -0.036498010 0.569965490 H8 H 0.389270740 0.398278140 0.608828690 H9 H 0.410675340 -0.198653180 0.565996390 H10 H 0.487388720 0.127067100 0.490986610 H11 H 0.396538460 0.546257260 0.536279530 H12 H 0.470431230 0.496679310 0.388773950 H13 H 0.633247660 0.004004990 0.816348630 H14 H 0.259911630 -0.397288500 0.594676480 H15 H 0.580162170 0.141675000 0.869011070 H16 H 0.215771100 -0.250013230 0.652654230 H17 H 0.421247810 0.622563630 0.451672790 O1 O 0.347837730 -0.358015560 0.559481710 O2 O 0.496796710 0.274545340 0.413785740 O3 O 0.612008490 -0.074031690 0.716320280 #END data_TH1_01844 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,+y,1/2-z 4 1/2-x,1/2-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,-y,1/2+z 8 1/2+x,1/2+y,1/2-z _cell_length_a 45.4832 _cell_length_b 14.3101 _cell_length_c 10.3944 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.155349730 0.952760320 0.752193970 C2 C 0.251508520 0.906176450 1.112944440 C3 C 0.081820610 0.927713080 1.012055670 C4 C 0.204660280 1.012413680 0.845902880 C5 C 0.227642360 0.998696940 0.934960530 C6 C 0.036867070 1.060081510 1.016027240 C7 C 0.127795870 0.873360030 0.923027770 C8 C 0.057140930 0.914630920 1.104139540 C9 C 0.227393860 0.921371530 1.018635770 C10 C 0.082634260 1.005015510 0.928409590 C11 C 0.273433170 1.049812070 1.026778150 C12 C 0.203849880 0.857737710 1.012289750 C13 C 0.155112720 0.859592500 0.680456510 C14 C 0.106143200 1.016713930 0.841465510 C15 C 0.154368260 0.809277380 0.905803360 C16 C 0.181399930 0.871015410 0.925434660 C17 C 0.155077720 0.756802270 0.497845170 C18 C 0.181918190 0.948955870 0.841943060 C19 C 0.155362830 0.848073780 0.548934210 C20 C 0.128344640 0.951300990 0.839541850 C21 C 0.154242380 0.581959660 0.527065330 C22 C 0.104832630 0.862053970 1.007818840 C23 C 0.154303350 0.692571310 0.713822180 C24 C 0.154579450 0.781600800 0.763856490 C25 C 0.154547120 0.678541620 0.579828730 C26 C 0.155045290 0.655150010 0.313603630 C27 C 0.034750240 0.987393430 1.098967240 C28 C 0.274529860 0.976987030 1.109868850 C29 C 0.154534020 0.576974130 0.387024100 N1 N 0.059957100 1.069516740 0.932803440 N2 N 0.250837540 1.061213480 0.941448770 N3 N 0.155313540 0.742779720 0.366021610 H1 H 0.155760540 1.012910210 0.687805790 H2 H 0.060583870 1.124775050 0.872864270 H3 H 0.205060450 1.072319670 0.781752780 H4 H 0.250969520 1.116495390 0.881490890 H5 H 0.204304540 0.798939980 1.078010520 H6 H 0.106561710 1.076616980 0.777312290 H7 H 0.153957010 0.749222700 0.970101580 H8 H 0.155770040 0.908002640 0.484825430 H9 H 0.103558150 0.803322890 1.073446120 H10 H 0.153892220 0.630889380 0.774331110 H11 H 0.155692900 0.798878240 0.307539590 H12 H 0.154329820 0.508610380 0.342664890 H13 H 0.292706860 0.969901510 1.176241190 H14 H 0.016204640 0.981890590 1.163649710 H15 H 0.290330160 1.103084870 1.023075260 H16 H 0.020452920 1.114792490 1.010797020 H17 H 0.155268900 0.652833730 0.209449450 O1 O 0.056036080 0.847716700 1.177866530 O2 O 0.153770300 0.512828710 0.596944870 O3 O 0.251686790 0.839211350 1.186738110 #END data_TH1_01845 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,1/2+y,1/2-z 4 1/2-x,-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,1/2-y,1/2+z 8 1/2+x,+y,1/2-z _cell_length_a 32.7231 _cell_length_b 14.4325 _cell_length_c 11.703 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.392719690 0.054217290 0.700574910 C2 C 0.315378470 0.102712520 1.142423310 C3 C 0.318539440 -0.167328240 0.565657290 C4 C 0.359745560 0.163173070 0.850306640 C5 C 0.341049980 0.172159460 0.958289950 C6 C 0.283237750 -0.155829460 0.349349010 C7 C 0.360152280 -0.098473260 0.713466810 C8 C 0.293334310 -0.246329960 0.524596480 C9 C 0.335055620 0.094087020 1.028384910 C10 C 0.324596570 -0.088240680 0.497358960 C11 C 0.310053910 0.268998200 1.101309150 C12 C 0.347989630 0.006687010 0.989225110 C13 C 0.432726930 0.005624480 0.731139600 C14 C 0.348562000 -0.013738380 0.537154450 C15 C 0.381989440 -0.091173400 0.828488570 C16 C 0.366240470 -0.002215620 0.883856180 C17 C 0.505207120 -0.020372450 0.733141250 C18 C 0.372081240 0.076747070 0.814310550 C19 C 0.471271480 0.032372750 0.697350280 C20 C 0.365994940 -0.019455620 0.644018430 C21 C 0.535402220 -0.155352600 0.840631060 C22 C 0.336753580 -0.171123850 0.674483030 C23 C 0.460077770 -0.124771790 0.835494300 C24 C 0.426920720 -0.073378590 0.800638980 C25 C 0.499847720 -0.099191680 0.802360370 C26 C 0.577884530 -0.045117530 0.733982960 C27 C 0.276211800 -0.233808870 0.410670600 C28 C 0.303390410 0.196790240 1.172845350 C29 C 0.574852230 -0.121589270 0.800529700 N1 N 0.306631970 -0.084703400 0.390302240 N2 N 0.328281170 0.258077000 0.997044450 N3 N 0.544380760 0.004627790 0.700658370 H1 H 0.397216000 0.115163980 0.646952030 H2 H 0.311007060 -0.028047530 0.341576280 H3 H 0.364228890 0.223862170 0.796865790 H4 H 0.332598680 0.313844800 0.946745620 H5 H 0.342933170 -0.052045770 1.045202010 H6 H 0.353048970 0.046983170 0.483771910 H7 H 0.377496850 -0.152028770 0.882026880 H8 H 0.475739310 0.093080400 0.643931350 H9 H 0.331507040 -0.232964000 0.724963740 H10 H 0.456978540 -0.185801300 0.888784840 H11 H 0.548144320 0.061049950 0.651127280 H12 H 0.601938980 -0.159477380 0.825457320 H13 H 0.288892060 0.207673350 1.254804460 H14 H 0.257558990 -0.288875320 0.375901550 H15 H 0.301365930 0.339363490 1.122434360 H16 H 0.270779170 -0.145286740 0.264590200 H17 H 0.606921060 -0.018993100 0.703375480 O1 O 0.287682930 -0.315873380 0.582873470 O2 O 0.531362760 -0.224315490 0.900968470 O3 O 0.309869180 0.035474590 1.204778750 #END data_TH1_01846 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,+y,1/2-z 4 1/2-x,1/2-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,-y,1/2+z 8 1/2+x,1/2+y,1/2-z _cell_length_a 15.4785 _cell_length_b 11.1093 _cell_length_c 31.4356 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.456181020 0.684072290 0.643132090 C2 C 0.133525060 0.848710920 0.716684070 C3 C 0.563054410 1.024317080 0.603082290 C4 C 0.349503970 0.685687520 0.706601710 C5 C 0.270568080 0.727610160 0.723385610 C6 C 0.730966930 1.091536850 0.624601130 C7 C 0.447597400 0.878339160 0.606315390 C8 C 0.595687250 1.142940180 0.588180360 C9 C 0.216912560 0.803939580 0.699321460 C10 C 0.615366140 0.947135150 0.627520970 C11 C 0.168468890 0.733457260 0.781014400 C12 C 0.243116180 0.838001460 0.658180520 C13 C 0.427102120 0.626700820 0.601353090 C14 C 0.583757260 0.834841820 0.641476110 C15 C 0.358183670 0.825083860 0.598005110 C16 C 0.320137340 0.797176670 0.641748370 C17 C 0.415903610 0.473566080 0.547721050 C18 C 0.373415180 0.720558180 0.666247750 C19 C 0.448238050 0.513091720 0.587259070 C20 C 0.500802720 0.801678140 0.630835950 C21 C 0.328336670 0.508216380 0.481232550 C22 C 0.478558190 0.987903700 0.592721210 C23 C 0.342350550 0.664534740 0.538236520 C24 C 0.373853980 0.703265790 0.576816830 C25 C 0.362813950 0.548914240 0.522976570 C26 C 0.405579770 0.318964780 0.494412800 C27 C 0.684063880 1.169921280 0.601027870 C28 C 0.113925120 0.806981450 0.759567190 C29 C 0.354257670 0.386872860 0.469077820 N1 N 0.698490880 0.983217130 0.637668710 N2 N 0.244620420 0.694265260 0.763866620 N3 N 0.435939940 0.359834330 0.532619810 H1 H 0.497262840 0.624965330 0.662049990 H2 H 0.735809280 0.927848280 0.655157880 H3 H 0.390445040 0.626814300 0.725435140 H4 H 0.283115580 0.639648550 0.781029740 H5 H 0.200372300 0.896852680 0.640472270 H6 H 0.624654490 0.775937500 0.660320530 H7 H 0.317166980 0.884109290 0.579117300 H8 H 0.489164910 0.454242220 0.606109230 H9 H 0.439924910 1.049359780 0.573865280 H10 H 0.301340940 0.720357860 0.518433350 H11 H 0.473938760 0.306071660 0.550377610 H12 H 0.331277780 0.351983410 0.439016680 H13 H 0.054131320 0.836449040 0.774005470 H14 H 0.711586600 1.254956640 0.591179780 H15 H 0.155002960 0.701518770 0.812888200 H16 H 0.796706020 1.110008660 0.634446120 H17 H 0.425506990 0.228642110 0.485919380 O1 O 0.551072140 1.211515950 0.566853850 O2 O 0.281974000 0.572583020 0.459183600 O3 O 0.085859540 0.915351500 0.696208410 #END data_TH1_01847 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,+z 3 1/4-x,1/4+y,1/4+z 4 1/4+x,1/4-y,1/4+z 5 +x,1/2+y,1/2+z 6 -x,1/2-y,1/2+z 7 1/4-x,3/4+y,3/4+z 8 1/4+x,3/4-y,3/4+z 9 1/2+x,+y,1/2+z 10 1/2-x,-y,1/2+z 11 3/4-x,1/4+y,3/4+z 12 3/4+x,1/4-y,3/4+z 13 1/2+x,1/2+y,+z 14 1/2-x,1/2-y,+z 15 3/4-x,3/4+y,1/4+z 16 3/4+x,3/4-y,1/4+z _cell_length_a 49.8188 _cell_length_b 18.0102 _cell_length_c 13.6386 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.713836010 0.499803580 0.370851140 C2 C 0.664154250 0.254412900 0.577915970 C3 C 0.791984720 0.498157320 0.507050670 C4 C 0.687549800 0.375812380 0.365191560 C5 C 0.675702130 0.317100510 0.418145490 C6 C 0.838877400 0.497823670 0.395547460 C7 C 0.743542150 0.498860360 0.514237150 C8 C 0.818239490 0.497599920 0.558912610 C9 C 0.676579280 0.316030060 0.521284890 C10 C 0.790659950 0.498518570 0.403966810 C11 C 0.651343830 0.201816800 0.418674940 C12 C 0.689469370 0.374459870 0.571040950 C13 C 0.700297340 0.567523560 0.416711850 C14 C 0.765652780 0.499057620 0.355558450 C15 C 0.715736680 0.499131380 0.561460140 C16 C 0.701044580 0.431806520 0.519479250 C17 C 0.676458960 0.683379450 0.420302110 C18 C 0.700019660 0.432210430 0.415916230 C19 C 0.688062570 0.624654210 0.366657500 C20 C 0.742493560 0.499223640 0.410677540 C21 C 0.665173240 0.745353870 0.580804630 C22 C 0.767967440 0.498337620 0.561358820 C23 C 0.689985150 0.624556740 0.572511760 C24 C 0.701322200 0.567196380 0.520275800 C25 C 0.677340120 0.683727750 0.523449040 C26 C 0.652574900 0.799412110 0.422193250 C27 C 0.841556380 0.497458750 0.494371260 C28 C 0.651475940 0.197428030 0.517812890 C29 C 0.652725900 0.803129520 0.521378350 N1 N 0.814329490 0.498337420 0.350718800 N2 N 0.663008530 0.259514250 0.369380910 N3 N 0.664003740 0.741688670 0.372219090 H1 H 0.713040300 0.500083420 0.290948490 H2 H 0.813334370 0.498597700 0.276966460 H3 H 0.686762510 0.376111520 0.285602080 H4 H 0.662406150 0.260391280 0.295580140 H5 H 0.689802540 0.372002000 0.650445410 H6 H 0.764850430 0.499336290 0.275970760 H7 H 0.716532990 0.498848570 0.641241720 H8 H 0.687275050 0.624918480 0.287067830 H9 H 0.769669420 0.498052840 0.640594550 H10 H 0.690327820 0.626466860 0.651941950 H11 H 0.663396930 0.741326070 0.298411220 H12 H 0.643513580 0.849543300 0.558790710 H13 H 0.642072860 0.151055930 0.554678330 H14 H 0.861261770 0.497049560 0.527646730 H15 H 0.642023600 0.160030350 0.372809330 H16 H 0.855962210 0.497726940 0.346425760 H17 H 0.643426740 0.841795670 0.376823750 O1 O 0.819815250 0.497259170 0.648727960 O2 O 0.665740170 0.746682730 0.670764310 O3 O 0.664713950 0.252461280 0.667856530 #END data_TH1_01848 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 -x,-y,-z 4 +x,-y,1/2+z _cell_length_a 14.2225 _cell_length_b 16.0858 _cell_length_c 58.9799 _cell_angle_alpha 90.0 _cell_angle_beta 166.4655 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.331208100 0.761292410 0.407025770 C2 C 1.108349700 0.462054540 0.556288150 C3 C 1.212666330 0.943806820 0.593749470 C4 C 0.293695030 0.625169960 0.374875210 C5 C 0.492952890 0.553114880 0.413917140 C6 C 0.996736270 1.085557320 0.518822940 C7 C 1.019421210 0.815383750 0.566648760 C8 C 1.532317600 1.004114820 0.662388770 C9 C 0.895120450 0.537825990 0.514285160 C10 C 0.809270790 0.957519530 0.493073360 C11 C 0.480755300 0.425812270 0.389687320 C12 C 1.096467370 0.595529460 0.575363910 C13 C 0.389560180 0.755092270 0.446341340 C14 C 0.508612300 0.899918570 0.428653590 C15 C 1.074620480 0.734488290 0.592795940 C16 C 0.902476330 0.665890480 0.537387650 C17 C 0.197927840 0.755054010 0.440666830 C18 C 0.498563190 0.680495510 0.436461710 C19 C 0.093258010 0.762359110 0.393048080 C20 C 0.615447600 0.829903670 0.465706760 C21 C 0.712926750 0.732735380 0.592143300 C22 C 1.312463170 0.871672940 0.629414670 C23 C 0.895011770 0.733412070 0.593626330 C24 C 0.793412360 0.740528920 0.547273200 C25 C 0.598954330 0.740550260 0.541138410 C26 C -0.000605180 0.755272350 0.433327340 C27 C 1.389885180 1.076113050 0.616329130 C28 C 0.866900220 0.407406040 0.485439550 C29 C 0.379017920 0.741340940 0.529672490 N1 N 0.711976500 1.028561920 0.458189330 N2 N 0.295612280 0.496226780 0.353991890 N3 N -0.092770780 0.762059360 0.389203940 H1 H 0.019578500 0.772530300 0.329152140 H2 H 0.423146630 1.038249190 0.386126480 H3 H -0.016706180 0.636388900 0.297311870 H4 H 0.007865640 0.507293990 0.282199270 H5 H 1.405898400 0.581964150 0.652286290 H6 H 0.198166710 0.911086350 0.351080040 H7 H 1.385788950 0.723270380 0.670552610 H8 H -0.217115740 0.773558400 0.315482120 H9 H 1.625650140 0.862929950 0.707280510 H10 H 1.200926650 0.722256180 0.670868030 H11 H -0.379526770 0.772438110 0.317319640 H12 H 0.442350930 0.736280910 0.562453590 H13 H 1.004971120 0.351193350 0.511444490 H14 H 1.608029940 1.122313880 0.662379140 H15 H 0.296691780 0.385973300 0.335983400 H16 H 0.885315160 1.138617750 0.483302540 H17 H -0.252471320 0.761833470 0.385769610 O1 O 1.885728810 0.993263420 0.750401300 O2 O 1.060906990 0.720115460 0.679695330 O3 O 1.458970850 0.447624730 0.643600460 #END data_TH1_01849 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,1/2+y,1/2-z 4 1/2-x,-y,1/2+z _cell_length_a 16.4375 _cell_length_b 10.4005 _cell_length_c 16.1393 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.760562820 0.251252290 0.455202190 C2 C 0.697077370 0.598977730 0.181834970 C3 C 0.943923800 0.010319170 0.343576150 C4 C 0.746725160 0.484409270 0.400639040 C5 C 0.730978140 0.565822440 0.332648110 C6 C 1.091159520 -0.039139580 0.423125040 C7 C 0.812623400 0.114583850 0.343294610 C8 C 1.004342740 -0.073651840 0.301453320 C9 C 0.713784830 0.514081120 0.253990860 C10 C 0.960225720 0.064018070 0.421884300 C11 C 0.717207350 0.779543720 0.277526480 C12 C 0.712511760 0.379679660 0.244023810 C13 C 0.685194980 0.165313030 0.455409930 C14 C 0.902482210 0.143496110 0.461261090 C15 C 0.728952930 0.153198190 0.310457550 C16 C 0.727869460 0.300072840 0.310311710 C17 C 0.568976870 0.057008750 0.512481220 C18 C 0.745047470 0.353277400 0.388973810 C19 C 0.636661150 0.138735260 0.522813240 C20 C 0.829755590 0.167895980 0.421936340 C21 C 0.479951950 -0.083018510 0.422874820 C22 C 0.869052740 0.037029570 0.304957230 C23 C 0.601894260 0.032262530 0.366816060 C24 C 0.667982390 0.112002120 0.376785190 C25 C 0.551159100 0.003294600 0.434521070 C26 C 0.452887390 -0.050592850 0.570930290 C27 C 1.079308800 -0.093758280 0.347904020 C28 C 0.700279780 0.736048690 0.200326170 C29 C 0.432380340 -0.105353000 0.497710120 N1 N 1.033961130 0.037563120 0.459735160 N2 N 0.732207620 0.698124450 0.342263550 N3 N 0.518944260 0.028318300 0.578998960 H1 H 0.773817230 0.292356590 0.515877590 H2 H 1.045497150 0.076086240 0.515767070 H3 H 0.759932670 0.525312380 0.461086210 H4 H 0.744528200 0.734937410 0.398598810 H5 H 0.699089560 0.342870940 0.182691760 H6 H 0.915658240 0.184460420 0.521698240 H7 H 0.715724990 0.112156790 0.249872220 H8 H 0.649883660 0.179687160 0.583243300 H9 H 0.858354400 -0.005772090 0.244694060 H10 H 0.586541410 -0.010615020 0.307628530 H11 H 0.531808020 0.066857430 0.634725630 H12 H 0.379742830 -0.167375600 0.493320810 H13 H 0.688683160 0.802917060 0.150381850 H14 H 1.125748310 -0.153987860 0.320567940 H15 H 0.719841150 0.880999670 0.292444560 H16 H 1.146441190 -0.052971560 0.458549110 H17 H 0.418288550 -0.066057090 0.627173370 O1 O 0.991278360 -0.121349690 0.233169950 O2 O 0.463415040 -0.130828850 0.355409880 O3 O 0.681990070 0.555725410 0.112759310 #END data_TH1_01850 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,+y,1/2-z 4 1/2-x,1/2-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,-y,1/2+z 8 1/2+x,1/2+y,1/2-z _cell_length_a 17.9809 _cell_length_b 32.0967 _cell_length_c 13.3658 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.183664060 0.602812870 0.917917130 C2 C 0.240747120 0.737522030 1.196715180 C3 C -0.020455900 0.554706430 1.042081690 C4 C 0.213965570 0.680652500 0.948655200 C5 C 0.227571460 0.712579270 1.018766820 C6 C -0.145630990 0.541626050 0.923122080 C7 C 0.107348380 0.577046060 1.056841620 C8 C -0.088941640 0.538037420 1.089903530 C9 C 0.226475610 0.704107900 1.122078430 C10 C -0.018403190 0.563758720 0.939081380 C11 C 0.255616330 0.784429680 1.053126650 C12 C 0.211579210 0.663254570 1.154617780 C13 C 0.241162500 0.570150640 0.948377860 C14 C 0.046845550 0.579548840 0.894519330 C15 C 0.181311610 0.586340900 1.108460590 C16 C 0.198284160 0.632055310 1.086296930 C17 C 0.340187880 0.520845790 0.925704780 C18 C 0.199553970 0.640981030 0.982758220 C19 C 0.290478410 0.550393630 0.885431900 C20 C 0.108667790 0.586004110 0.953320660 C21 C 0.391680240 0.480530570 1.071977030 C22 C 0.043616620 0.561634760 1.100205420 C23 C 0.288476780 0.532338720 1.091073020 C24 C 0.239916840 0.561184790 1.051897580 C25 C 0.339525400 0.511631320 1.028654940 C26 C 0.439363270 0.471612470 0.901293400 C27 C -0.151312350 0.532279700 1.021645090 C28 C 0.255383000 0.778382820 1.153416280 C29 C 0.441616690 0.461321340 0.999522540 N1 N -0.081544990 0.556909660 0.882074010 N2 N 0.242229540 0.752815000 0.986968840 N3 N 0.390482140 0.500415130 0.864460080 H1 H 0.184646830 0.609718390 0.838042300 H2 H -0.079951320 0.563408010 0.808388550 H3 H 0.214936960 0.687517740 0.869087280 H4 H 0.242981910 0.758806490 0.913011940 H5 H 0.211124800 0.657750050 1.234633770 H6 H 0.047850190 0.586431870 0.814960940 H7 H 0.180324470 0.579446770 1.188214980 H8 H 0.291439480 0.557277200 0.805872880 H9 H 0.040237440 0.554351470 1.179269340 H10 H 0.289364130 0.524547500 1.169979160 H11 H 0.390858340 0.507056430 0.790818650 H12 H 0.480938810 0.438404090 1.026371410 H13 H 0.266174580 0.804035120 1.203838910 H14 H -0.202795890 0.520235560 1.051884010 H15 H 0.266383170 0.814553340 1.019586530 H16 H -0.191356790 0.537556550 0.871274400 H17 H 0.476014050 0.457677100 0.846368670 O1 O -0.091847460 0.529961090 1.179585370 O2 O 0.391953550 0.472056060 1.161531230 O3 O 0.240013050 0.730764920 1.287103130 #END data_TH1_01851 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,+z 3 1/4-x,1/4+y,1/4+z 4 1/4+x,1/4-y,1/4+z 5 +x,1/2+y,1/2+z 6 -x,1/2-y,1/2+z 7 1/4-x,3/4+y,3/4+z 8 1/4+x,3/4-y,3/4+z 9 1/2+x,+y,1/2+z 10 1/2-x,-y,1/2+z 11 3/4-x,1/4+y,3/4+z 12 3/4+x,1/4-y,3/4+z 13 1/2+x,1/2+y,+z 14 1/2-x,1/2-y,+z 15 3/4-x,3/4+y,1/4+z 16 3/4+x,3/4-y,1/4+z _cell_length_a 49.161 _cell_length_b 25.3669 _cell_length_c 10.7435 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.395456290 0.194713740 0.457906470 C2 C 0.495458310 0.294476760 0.295065970 C3 C 0.356941750 0.169215750 0.102177890 C4 C 0.448082630 0.198903700 0.462980200 C5 C 0.471942910 0.224200030 0.421308670 C6 C 0.336309200 0.070827310 0.035549480 C7 C 0.379643570 0.224413890 0.253068670 C8 C 0.343918870 0.163277220 -0.021959790 C9 C 0.470436290 0.267483220 0.339628900 C10 C 0.358889460 0.126313320 0.184776460 C11 C 0.520753910 0.230501630 0.421375080 C12 C 0.444742150 0.285245110 0.299947060 C13 C 0.379379320 0.240774610 0.512485750 C14 C 0.371277120 0.132396990 0.302271420 C15 C 0.392117150 0.274631480 0.306939360 C16 C 0.421433000 0.260603050 0.340518010 C17 C 0.353238190 0.288063980 0.664753810 C18 C 0.423231070 0.217179970 0.422543670 C19 C 0.367437920 0.242293310 0.628375410 C20 C 0.381465950 0.181010600 0.335140440 C21 C 0.336350640 0.380070920 0.621353860 C22 C 0.367545180 0.218403410 0.138431640 C23 C 0.363690540 0.328852020 0.466176960 C24 C 0.377556490 0.284211480 0.430511400 C25 C 0.351271280 0.331593040 0.584014170 C26 C 0.327085300 0.334701510 0.818575470 C27 C 0.333778180 0.110441610 -0.048181400 C28 C 0.520729040 0.272283790 0.342881360 C29 C 0.324432360 0.377894530 0.745463090 N1 N 0.348436870 0.077955130 0.148837860 N2 N 0.497257360 0.206801030 0.460177250 N3 N 0.340993440 0.290873190 0.780655770 H1 H 0.396856180 0.161211030 0.521186720 H2 H 0.349852280 0.047311270 0.208087220 H3 H 0.449467930 0.165530180 0.526009180 H4 H 0.498287510 0.175822200 0.518616470 H5 H 0.444272610 0.318650560 0.237060580 H6 H 0.372676150 0.099036830 0.365333640 H7 H 0.390719620 0.308080880 0.243746870 H8 H 0.368834580 0.208913880 0.691381700 H9 H 0.365725330 0.250645610 0.072737430 H10 H 0.361805190 0.363018550 0.406192150 H11 H 0.342426240 0.259680350 0.838277000 H12 H 0.313298580 0.411967080 0.778125090 H13 H 0.539665120 0.290177020 0.313871150 H14 H 0.324079600 0.103553550 -0.137066520 H15 H 0.539320740 0.213480900 0.457870690 H16 H 0.328902190 0.031326300 0.017727790 H17 H 0.318374960 0.332358800 0.911019840 O1 O 0.342029890 0.200200600 -0.095300390 O2 O 0.334399910 0.418429540 0.552277960 O3 O 0.494570950 0.332263990 0.223811100 #END data_TH1_01852 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,+y,1/2-z 4 1/2-x,1/2-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,-y,1/2+z 8 1/2+x,1/2+y,1/2-z _cell_length_a 21.1543 _cell_length_b 16.6553 _cell_length_c 18.8567 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.305797050 0.736283750 0.953339020 C2 C 0.406231510 0.776096850 0.669335090 C3 C 0.407044810 0.523439840 1.017299830 C4 C 0.358036230 0.827657640 0.858913870 C5 C 0.382023240 0.834974710 0.789449280 C6 C 0.472707160 0.516945480 1.145336850 C7 C 0.341961230 0.597906190 0.935140450 C8 C 0.440893370 0.448097480 1.035962730 C9 C 0.381075010 0.769096590 0.742711240 C10 C 0.407894290 0.590271570 1.062971490 C11 C 0.430541800 0.916157310 0.699110430 C12 C 0.355818000 0.695616030 0.766250330 C13 C 0.238998620 0.705123110 0.939555610 C14 C 0.375621000 0.661409060 1.044741490 C15 C 0.303499660 0.613606780 0.867990410 C16 C 0.332388280 0.688363010 0.834030170 C17 C 0.125900370 0.699979600 0.949498180 C18 C 0.333619710 0.754990040 0.880431940 C19 C 0.184030100 0.735946770 0.967644890 C20 C 0.343189610 0.664584470 0.981484260 C21 C 0.062944030 0.595150340 0.883864530 C22 C 0.373485380 0.528523360 0.953022070 C23 C 0.180934920 0.603443490 0.875531610 C24 C 0.237713270 0.638467850 0.893186810 C25 C 0.123961540 0.633577350 0.903382210 C26 C 0.012664560 0.695914940 0.960229140 C27 C 0.473778650 0.450577720 1.103846370 C28 C 0.431043350 0.855212530 0.651558120 C29 C 0.007500660 0.631979460 0.916222650 N1 N 0.440962630 0.585090800 1.126190430 N2 N 0.406921830 0.907205730 0.766140670 N3 N 0.069756900 0.729498710 0.976829760 H1 H 0.306762880 0.787708510 0.989117720 H2 H 0.441506240 0.632982910 1.158790170 H3 H 0.358990960 0.878864820 0.894569880 H4 H 0.407555980 0.954262930 0.799673550 H5 H 0.355779860 0.646048280 0.728996100 H6 H 0.376570050 0.712647130 1.080363150 H7 H 0.302540100 0.562258190 0.832267400 H8 H 0.185009020 0.787167030 1.003285420 H9 H 0.373746200 0.476037190 0.919030280 H10 H 0.177843050 0.552265100 0.840186770 H11 H 0.071255340 0.777015760 1.009817790 H12 H -0.038358890 0.606754260 0.904118860 H13 H 0.450066210 0.864183140 0.598912540 H14 H 0.499334040 0.397577510 1.120470630 H15 H 0.448754880 0.975336990 0.686865740 H16 H 0.496849120 0.519911170 1.195926450 H17 H -0.027981290 0.724075830 0.984760000 O1 O 0.440731740 0.389187980 0.996847020 O2 O 0.060265680 0.537196720 0.843762380 O3 O 0.405846410 0.719352920 0.627798650 #END data_TH1_01853 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 11.7388 _cell_length_b 26.4929 _cell_length_c 11.3714 _cell_angle_alpha 90.0 _cell_angle_beta 70.9909 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.308303410 0.889961450 0.099718870 C2 C 0.341713340 0.797030120 0.549098210 C3 C 0.163675090 1.035186840 0.245869260 C4 C 0.435186170 0.842145310 0.212383120 C5 C 0.439776380 0.819942000 0.323440260 C6 C 0.268722370 1.124709980 0.132588010 C7 C 0.162383290 0.944035960 0.250568420 C8 C 0.109010100 1.083901190 0.301303310 C9 C 0.337949740 0.820328420 0.431449430 C10 C 0.266180040 1.033967120 0.138582930 C11 C 0.551969260 0.775566180 0.434200860 C12 C 0.231189870 0.843224370 0.427202470 C13 C 0.200168650 0.863115680 0.081336340 C14 C 0.317254510 0.987555280 0.086800780 C15 C 0.118842930 0.891185100 0.298079120 C16 C 0.226545720 0.864915080 0.318894680 C17 C 0.089829450 0.816842350 -0.027768060 C18 C 0.329446950 0.864264360 0.211083190 C19 C 0.197439380 0.840036820 -0.026219330 C20 C 0.265322880 0.943341230 0.142798660 C21 C -0.127335720 0.792884070 0.078355270 C22 C 0.112653310 0.989369820 0.300975800 C23 C -0.007753570 0.841106080 0.187394040 C24 C 0.097193660 0.863765340 0.189074720 C25 C -0.013351990 0.817218790 0.078879930 C26 C -0.018979080 0.770502000 -0.138806710 C27 C 0.170281210 1.128527830 0.235518860 C28 C 0.457378430 0.774642430 0.541231640 C29 C -0.121314350 0.769513650 -0.039549080 N1 N 0.316193630 1.079117430 0.084561500 N2 N 0.544721490 0.797392750 0.327909580 N3 N 0.084047740 0.793310290 -0.134426580 H1 H 0.387726320 0.889450480 0.016568850 H2 H 0.389536420 1.078155830 0.007798680 H3 H 0.514277710 0.841646050 0.129539530 H4 H 0.617474090 0.797162400 0.250518150 H5 H 0.154393090 0.842898850 0.511918060 H6 H 0.396365710 0.987027950 0.003978180 H7 H 0.039543370 0.891698750 0.381106500 H8 H 0.276564210 0.839537550 -0.109029470 H9 H 0.033777120 0.991592530 0.383477910 H10 H -0.088723670 0.840744460 0.267921380 H11 H 0.157984740 0.793086870 -0.210629240 H12 H -0.201392940 0.751165730 -0.045944490 H13 H 0.465948940 0.757081530 0.623803850 H14 H 0.134870500 1.165159920 0.271258430 H15 H 0.638573870 0.759127830 0.426572770 H16 H 0.315434180 1.157431480 0.082481540 H17 H -0.012791700 0.753347820 -0.227141170 O1 O 0.019666990 1.085756520 0.394823340 O2 O -0.218271430 0.792820920 0.170370510 O3 O 0.253911700 0.796993840 0.644259140 #END data_TH1_01854 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,1/2+y,1/2-z 4 1/2-x,-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,1/2-y,1/2+z 8 1/2+x,+y,1/2-z _cell_length_a 20.8289 _cell_length_b 20.639 _cell_length_c 13.8683 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.942944720 0.269661630 0.924156770 C2 C 0.992209060 0.409922420 0.569431850 C3 C 0.754284890 0.194383890 0.861559460 C4 C 1.018065180 0.293573370 0.779657170 C5 C 1.028294060 0.328580400 0.693710940 C6 C 0.725497880 0.063443390 0.885184660 C7 C 0.831208680 0.281711060 0.871343530 C8 C 0.688232160 0.171805800 0.838616390 C9 C 0.981951350 0.372728970 0.659963340 C10 C 0.801511130 0.150926720 0.894521580 C11 C 1.095468570 0.353244580 0.557530380 C12 C 0.925108950 0.381514950 0.713226630 C13 C 0.929399640 0.323993950 0.996142470 C14 C 0.863990270 0.172872750 0.916075310 C15 C 0.856530380 0.350968280 0.863328870 C16 C 0.915042490 0.347388210 0.797123400 C17 C 0.940114600 0.384847310 1.142848050 C18 C 0.961971800 0.303204610 0.830218570 C19 C 0.958160010 0.331802660 1.084791110 C20 C 0.878185230 0.237563750 0.904393190 C21 C 0.874011300 0.485330870 1.171431110 C22 C 0.770252620 0.260205030 0.850346070 C23 C 0.864902030 0.419935190 1.019900190 C24 C 0.882452000 0.368189900 0.963141300 C25 C 0.893428920 0.429211590 1.110840150 C26 C 0.951607380 0.445052110 1.290312270 C27 C 0.677894070 0.102657890 0.853237090 C28 C 1.052890120 0.396394240 0.521128250 C29 C 0.907074170 0.489443070 1.263849760 N1 N 0.785655560 0.086179740 0.905482790 N2 N 1.084179050 0.320024620 0.641128850 N3 N 0.968100630 0.394096640 1.232379350 H1 H 0.979168050 0.235576050 0.949652980 H2 H 0.819521950 0.055170230 0.929079010 H3 H 1.054132980 0.259615350 0.805077300 H4 H 1.117271360 0.288407710 0.665407380 H5 H 0.890381030 0.415844720 0.685316920 H6 H 0.900087020 0.138938490 0.941473200 H7 H 0.820359720 0.384998530 0.837866690 H8 H 0.994236450 0.297839560 1.110168510 H9 H 0.732821300 0.292421520 0.824843300 H10 H 0.829121760 0.454935150 0.997346490 H11 H 1.001494410 0.362292660 1.255138200 H12 H 0.895062560 0.529223120 1.311302970 H13 H 1.063214840 0.421918800 0.454805890 H14 H 0.630788880 0.083202870 0.837793900 H15 H 1.140788600 0.342568320 0.522675380 H16 H 0.718722640 0.011964560 0.896477920 H17 H 0.976666880 0.447309350 1.358668160 O1 O 0.646392650 0.208934200 0.809767900 O2 O 0.833387580 0.524531320 1.144821200 O3 O 0.952375780 0.448619850 0.538799430 #END data_TH1_01855 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 1/2-x,1/2+y,-z 4 -x,-y,+z _cell_length_a 19.1345 _cell_length_b 11.5999 _cell_length_c 11.172 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.402265550 0.729197620 0.262164380 C2 C 0.519892470 0.672591480 -0.212633090 C3 C 0.195358300 0.593734800 0.201081280 C4 C 0.502305700 0.653909140 0.126987300 C5 C 0.529187620 0.641803690 0.010150180 C6 C 0.137863330 0.426212540 0.350424500 C7 C 0.292013850 0.718584250 0.150754390 C8 C 0.123734240 0.550967490 0.174699300 C9 C 0.492064500 0.684842590 -0.089008670 C10 C 0.233633080 0.551046240 0.299112070 C11 C 0.620029280 0.574204820 -0.121015600 C12 C 0.427588360 0.740260980 -0.070026160 C13 C 0.390056200 0.859147060 0.269570160 C14 C 0.301508340 0.592235580 0.323299110 C15 C 0.332620640 0.809496060 0.080395230 C16 C 0.401269620 0.752149840 0.043942530 C17 C 0.396473790 1.049455760 0.353451950 C18 C 0.439079870 0.708545290 0.142746110 C19 C 0.412145490 0.930862840 0.360216930 C20 C 0.329885950 0.674994930 0.249494920 C21 C 0.342001220 1.218974580 0.247516510 C22 C 0.225772110 0.678285390 0.127287520 C23 C 0.336973420 1.018609290 0.164382560 C24 C 0.352218410 0.902837740 0.170837870 C25 C 0.358834700 1.094070620 0.255624600 C26 C 0.403510370 1.239310830 0.439088630 C27 C 0.098286030 0.463601820 0.257709920 C28 C 0.587001530 0.613599660 -0.220136390 C29 C 0.367541360 1.287721920 0.347567990 N1 N 0.203566080 0.467839260 0.371571450 N2 N 0.592617020 0.587282410 -0.008810890 N3 N 0.417913330 1.123923300 0.443115880 H1 H 0.431459010 0.695532010 0.338360500 H2 H 0.231046540 0.437417320 0.441667160 H3 H 0.531366610 0.620385040 0.202908800 H4 H 0.619088840 0.556547030 0.062269180 H5 H 0.400291870 0.772426540 -0.148214960 H6 H 0.330606810 0.558727000 0.399185910 H7 H 0.303468900 0.843102340 0.004313030 H8 H 0.441219350 0.897300320 0.436105590 H9 H 0.194951800 0.709384790 0.052551490 H10 H 0.308093310 1.055635090 0.090288180 H11 H 0.444838120 1.091813080 0.513032160 H12 H 0.356966000 1.379311490 0.346967040 H13 H 0.610043520 0.601920040 -0.307701190 H14 H 0.046481310 0.428970600 0.243337450 H15 H 0.669908130 0.530198090 -0.124819150 H16 H 0.119848260 0.361381200 0.413011000 H17 H 0.422895580 1.288986460 0.514172790 O1 O 0.089530400 0.587080990 0.089645810 O2 O 0.309222860 1.259531720 0.162977460 O3 O 0.488303610 0.709498850 -0.300247450 #END data_TH1_01856 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 +z,+x,+y 3 +y,+z,+x 4 -x,-y,-z 5 -z,-x,-y 6 -y,-z,-x _cell_length_a 17.9109 _cell_length_b 17.9109 _cell_length_c 17.9109 _cell_angle_alpha 101.4482 _cell_angle_beta 101.4482 _cell_angle_gamma 101.4482 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.744087020 0.161752630 0.371860630 C2 C 0.907581310 -0.069314700 0.457961850 C3 C 0.792303170 0.322762700 0.599304670 C4 C 0.843936470 0.078547430 0.348169080 C5 C 0.882522800 0.022231310 0.370853110 C6 C 0.852629050 0.483715340 0.621787660 C7 C 0.747537770 0.192450840 0.512365510 C8 C 0.807493950 0.374824950 0.679314020 C9 C 0.867252870 -0.009884000 0.433515930 C10 C 0.807866550 0.353587380 0.535999690 C11 C 0.974472380 -0.056840140 0.352391320 C12 C 0.812837170 0.014995590 0.473367620 C13 C 0.657768210 0.119259740 0.357591160 C14 C 0.793225600 0.303671160 0.460373160 C15 C 0.714827590 0.103304680 0.487885570 C16 C 0.775124060 0.069956680 0.451311520 C17 C 0.521908320 0.069672490 0.287799610 C18 C 0.790990250 0.101738440 0.388277580 C19 C 0.598941550 0.110773940 0.291742170 C20 C 0.763422490 0.224163810 0.449298620 C21 C 0.424237030 -0.005714390 0.346648700 C22 C 0.761860900 0.241259370 0.586137000 C23 C 0.566607440 0.047386600 0.416655440 C24 C 0.641826190 0.087487220 0.420607600 C25 C 0.505242680 0.037744040 0.350142260 C26 C 0.386115550 0.020551830 0.216879830 C27 C 0.838974400 0.457885390 0.685127840 C28 C 0.962476260 -0.090011770 0.412073830 C29 C 0.366140590 -0.011564060 0.274727910 N1 N 0.837826030 0.433819130 0.549138830 N2 N 0.936116810 -0.002352480 0.331757220 N3 N 0.461398330 0.060097110 0.222421960 H1 H 0.756355320 0.186256330 0.323225780 H2 H 0.848917340 0.455748170 0.503757380 H3 H 0.856141250 0.102971650 0.299730020 H4 H 0.946956050 0.020708230 0.286940700 H5 H 0.802388270 -0.010839170 0.521349870 H6 H 0.805436940 0.328052400 0.411911660 H7 H 0.702582840 0.078842490 0.536450930 H8 H 0.611180540 0.135193220 0.243310730 H9 H 0.750510290 0.219371680 0.636082700 H10 H 0.551858480 0.022118830 0.463648140 H11 H 0.473456320 0.082992190 0.177883090 H12 H 0.306047090 -0.042499990 0.268596780 H13 H 0.993734660 -0.132962800 0.426983270 H14 H 0.851303420 0.498840260 0.741848080 H15 H 1.015002890 -0.071482640 0.317642150 H16 H 0.875992450 0.545185280 0.624967390 H17 H 0.343775970 0.016806070 0.163041950 O1 O 0.794332570 0.349078470 0.735268630 O2 O 0.408513510 -0.033964290 0.400402240 O3 O 0.895087080 -0.097990820 0.512458450 #END data_TH1_01857 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,+z 3 1/4-x,1/4+y,1/4+z 4 1/4+x,1/4-y,1/4+z 5 +x,1/2+y,1/2+z 6 -x,1/2-y,1/2+z 7 1/4-x,3/4+y,3/4+z 8 1/4+x,3/4-y,3/4+z 9 1/2+x,+y,1/2+z 10 1/2-x,-y,1/2+z 11 3/4-x,1/4+y,3/4+z 12 3/4+x,1/4-y,3/4+z 13 1/2+x,1/2+y,+z 14 1/2-x,1/2-y,+z 15 3/4-x,3/4+y,1/4+z 16 3/4+x,3/4-y,1/4+z _cell_length_a 18.2157 _cell_length_b 39.355 _cell_length_c 17.4223 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.512438750 0.774710270 0.359877870 C2 C 0.216072680 0.800043530 0.252554890 C3 C 0.634716990 0.829008420 0.186905790 C4 C 0.379934540 0.794941230 0.388464820 C5 C 0.308497640 0.800774630 0.360222520 C6 C 0.742655250 0.876091080 0.226302060 C7 C 0.542526280 0.788477320 0.226239500 C8 C 0.674716540 0.846786810 0.124270660 C9 C 0.291214320 0.793994650 0.282986080 C10 C 0.650666070 0.835653520 0.264514650 C11 C 0.184430580 0.819210870 0.382434670 C12 C 0.346289030 0.781286560 0.234156780 C13 C 0.524624750 0.737513450 0.338288300 C14 C 0.612398080 0.818641870 0.323440420 C15 C 0.481909330 0.761974070 0.216879920 C16 C 0.416042100 0.775579020 0.261620340 C17 C 0.557418090 0.679025150 0.357455910 C18 C 0.432670390 0.782492410 0.339307780 C19 C 0.549042800 0.712226110 0.386585980 C20 C 0.559081830 0.795384590 0.303946290 C21 C 0.549721420 0.636860840 0.248843940 C22 C 0.579934700 0.805104080 0.168803640 C23 C 0.516251440 0.698154790 0.232269910 C24 C 0.508048140 0.730574350 0.260600130 C25 C 0.541101100 0.671774560 0.280208370 C26 C 0.590544910 0.620569850 0.377924500 C27 C 0.730011020 0.870882930 0.150601560 C28 C 0.164202590 0.813231520 0.308854540 C29 C 0.575829920 0.611897820 0.304281610 N1 N 0.704604490 0.859192030 0.282151800 N2 N 0.254189430 0.813286980 0.408134870 N3 N 0.581869660 0.653013550 0.404494480 H1 H 0.525237230 0.780050750 0.419821180 H2 H 0.715927380 0.863906910 0.337721410 H3 H 0.392706660 0.800258320 0.448168270 H4 H 0.266679250 0.818122030 0.463377500 H5 H 0.331231890 0.776331180 0.175011870 H6 H 0.625127620 0.823953290 0.383156440 H7 H 0.469131370 0.756644320 0.157025800 H8 H 0.561790920 0.717554660 0.446289810 H9 H 0.568960530 0.800559680 0.108519040 H10 H 0.504163660 0.691747910 0.173091580 H11 H 0.593513440 0.658259080 0.459748070 H12 H 0.583251850 0.586003160 0.284991330 H13 H 0.108569840 0.818179290 0.290264660 H14 H 0.761036330 0.884653710 0.107777300 H15 H 0.146667280 0.828998900 0.425068520 H16 H 0.783498630 0.893884080 0.246951970 H17 H 0.609979290 0.602378560 0.419923930 O1 O 0.661598050 0.841351580 0.056262720 O2 O 0.535803950 0.630029810 0.181656930 O3 O 0.199924900 0.794302500 0.185392970 #END data_TH1_01858 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 +z,+x,+y 3 +y,+z,+x 4 -x,-y,-z 5 -z,-x,-y 6 -y,-z,-x _cell_length_a 19.3928 _cell_length_b 19.3928 _cell_length_c 19.3928 _cell_angle_alpha 115.9217 _cell_angle_beta 115.9217 _cell_angle_gamma 115.9217 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.908692100 0.205734910 0.772850530 C2 C 1.231572320 0.372479880 0.762702980 C3 C 1.171240690 0.497717230 1.160451820 C4 C 0.963212000 0.254912860 0.688398190 C5 C 1.043828560 0.295901240 0.688433820 C6 C 1.141348140 0.617422990 1.261769440 C7 C 1.097364600 0.343044050 0.982420810 C8 C 1.265354020 0.597546750 1.294814340 C9 C 1.145929620 0.329134860 0.761914520 C10 C 1.069044140 0.463832950 1.085426030 C11 C 1.100256860 0.343531260 0.614152680 C12 C 1.166614190 0.320929350 0.835573530 C13 C 0.874075510 0.101202380 0.742740970 C14 C 0.980352880 0.369018750 0.958118490 C15 C 1.096754750 0.266626840 0.909507540 C16 C 1.088032810 0.280949390 0.835659330 C17 C 0.741321550 -0.101035790 0.637856920 C18 C 0.985833840 0.247847910 0.761433400 C19 C 0.757693800 -0.014761740 0.654032550 C20 C 0.995163650 0.309911730 0.908113970 C21 C 0.826113500 -0.159539510 0.694928190 C22 C 1.183833940 0.435602500 1.106656720 C23 C 0.960057760 0.049895310 0.801034480 C24 C 0.976211200 0.134220150 0.816955820 C25 C 0.842251860 -0.069336430 0.711145210 C26 C 0.606700950 -0.304095760 0.531620660 C27 C 1.241670640 0.654462900 1.339014370 C28 C 1.200024580 0.376855750 0.682603100 C29 C 0.699776800 -0.279549280 0.598959360 N1 N 1.056900940 0.525129720 1.138628630 N2 N 1.023724030 0.304099210 0.616062880 N3 N 0.625497210 -0.218437680 0.549478100 H1 H 0.829860220 0.180214690 0.715568590 H2 H 0.983703560 0.500732630 1.084771940 H3 H 0.884680810 0.229487420 0.631357670 H4 H 0.950615350 0.280279150 0.563562930 H5 H 1.246016770 0.347197840 0.891098300 H6 H 0.901815600 0.343567720 0.901025470 H7 H 1.175473000 0.292117950 0.966710030 H8 H 0.679191190 -0.040149870 0.596996280 H9 H 1.263526060 0.463856440 1.166906610 H10 H 1.035853610 0.071431700 0.855957880 H11 H 0.553409390 -0.240920370 0.497142330 H12 H 0.681946130 -0.349283050 0.582634460 H13 H 1.258826070 0.407677070 0.679093540 H14 H 1.306835440 0.727777880 1.436023490 H15 H 1.075350790 0.346156700 0.554111370 H16 H 1.122218490 0.658600370 1.292912060 H17 H 0.512276900 -0.392691370 0.459950160 O1 O 1.355116170 0.628454900 1.361777670 O2 O 0.912950140 -0.133661220 0.757932360 O3 O 1.321117670 0.401911760 0.826158470 #END data_TH1_01859 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 17.7482 _cell_length_b 13.9297 _cell_length_c 34.2452 _cell_angle_alpha 90.0 _cell_angle_beta 44.9201 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.118511590 0.818411420 0.565318860 C2 C -0.167446100 0.565557930 0.754817510 C3 C 0.083020710 1.076259900 0.646892170 C4 C 0.085490050 0.655737570 0.612008740 C5 C 0.013627100 0.596327290 0.658866360 C6 C 0.259807090 1.176106270 0.610133330 C7 C 0.011105900 0.942437330 0.636965060 C8 C 0.064839940 1.164631510 0.676997690 C9 C -0.090955760 0.627580290 0.705171710 C10 C 0.186928400 1.043264810 0.600814280 C11 C -0.022902690 0.446966590 0.704858950 C12 C -0.122991250 0.719139310 0.704116350 C13 C 0.055525140 0.840976040 0.551360840 C14 C 0.203231600 0.959381500 0.572572870 C15 C -0.074352530 0.877873320 0.650377020 C16 C -0.052960220 0.777222710 0.658420200 C17 C 0.023607370 0.856236340 0.494209730 C18 C 0.051839610 0.744964480 0.612190350 C19 C 0.092267760 0.832310290 0.500144620 C20 C 0.115869440 0.910084930 0.590748850 C21 C -0.154061000 0.913938540 0.534120780 C22 C -0.004653510 1.024325550 0.664476760 C23 C -0.116176210 0.896603070 0.591687050 C24 C -0.049273350 0.873288270 0.597556360 C25 C -0.080934570 0.888498850 0.539877210 C26 C -0.006624240 0.871005580 0.436215490 C27 C 0.162070970 1.211691230 0.654687280 C28 C -0.124478400 0.472646540 0.750701120 C29 C -0.107975670 0.902443440 0.478413920 N1 N 0.273052420 1.094523200 0.583606880 N2 N 0.044933940 0.506197580 0.660029970 N3 N 0.058071490 0.848341970 0.443273160 H1 H 0.199360900 0.793486760 0.529663930 H2 H 0.347331190 1.070784640 0.550626710 H3 H 0.166030160 0.630939820 0.576485700 H4 H 0.119804660 0.483983830 0.626852840 H5 H -0.204012920 0.741090020 0.740414960 H6 H 0.283749160 0.934527510 0.537055930 H7 H -0.155077000 0.902762950 0.685979940 H8 H 0.172806680 0.807487360 0.464637230 H9 H -0.083611380 1.051607070 0.700078340 H10 H -0.197078230 0.921654610 0.626022190 H11 H 0.132905730 0.825243300 0.410652890 H12 H -0.157186190 0.919809350 0.471508480 H13 H -0.176215250 0.424174740 0.785506510 H14 H 0.154216340 1.276406830 0.674781630 H15 H 0.010411450 0.378256570 0.701041920 H16 H 0.332927280 1.210068440 0.592973720 H17 H 0.028980300 0.862016900 0.394560510 O1 O -0.025132160 1.194547990 0.717267650 O2 O -0.245474740 0.942228570 0.573432460 O3 O -0.258950060 0.591518880 0.795603870 #END data_TH1_01860 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 19.3246 _cell_length_b 8.9928 _cell_length_c 83.0728 _cell_angle_alpha 90.0 _cell_angle_beta 154.6877 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.430455680 0.705959710 0.602380580 C2 C 1.116454840 0.842497880 0.746267700 C3 C 0.238125950 1.132667060 0.547902720 C4 C 0.720763560 0.640170040 0.654071180 C5 C 0.886628370 0.677016110 0.689144850 C6 C 0.015832250 1.159430450 0.476082010 C7 C 0.408035870 0.976868680 0.600226770 C8 C 0.176861070 1.283262730 0.530833310 C9 C 0.941834480 0.802545130 0.709254560 C10 C 0.185653940 1.005858750 0.528419440 C11 C 1.159437900 0.622991580 0.738288020 C12 C 0.829081590 0.891088100 0.693870020 C13 C 0.391558010 0.698081530 0.612158300 C14 C 0.244535970 0.863590150 0.544875730 C15 C 0.529380570 0.938577850 0.638985400 C16 C 0.667151300 0.855299810 0.659641200 C17 C 0.286344530 0.593536130 0.614487790 C18 C 0.613312690 0.728929040 0.639736780 C19 C 0.312949240 0.583451690 0.603352470 C20 C 0.354347180 0.850431590 0.580356200 C21 C 0.311849310 0.730618770 0.646196130 C22 C 0.350429960 1.115635890 0.584120280 C23 C 0.419207620 0.834082180 0.642894540 C24 C 0.445271830 0.824434650 0.632047390 C25 C 0.339221360 0.718744440 0.634307030 C26 C 0.180069150 0.486778450 0.616486610 C27 C 0.061305350 1.285777100 0.493280060 C28 C 1.220448410 0.742053970 0.759047840 C29 C 0.227787040 0.603999830 0.635591830 N1 N 0.075131570 1.022968830 0.492782240 N2 N 0.997867190 0.590110550 0.704351490 N3 N 0.207648960 0.480211720 0.606072930 H1 H 0.388986280 0.608450980 0.587035260 H2 H 0.037750180 0.932081880 0.478892190 H3 H 0.679405090 0.543056480 0.638776290 H4 H 0.958095970 0.500347820 0.689912960 H5 H 0.875434900 0.986965650 0.710043680 H6 H 0.203263890 0.766432660 0.529601210 H7 H 0.570786380 1.035945810 0.654306240 H8 H 0.271648470 0.486345560 0.588064860 H9 H 0.388415620 1.215425970 0.598377580 H10 H 0.458400710 0.928965790 0.658177410 H11 H 0.169915980 0.390725330 0.591889100 H12 H 0.204172050 0.605917940 0.643429930 H13 H 1.348893840 0.765121780 0.785796970 H14 H 0.012214600 1.392105120 0.479326670 H15 H 1.234794180 0.547132420 0.747322340 H16 H -0.069851610 1.159100290 0.448195030 H17 H 0.117488420 0.391730020 0.608367000 O1 O 0.221167400 1.395183440 0.547370150 O2 O 0.356985300 0.838888310 0.663485870 O3 O 1.166968870 0.951513710 0.764226620 #END data_TH1_01861 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,+y,1/2-z 4 1/2-x,1/2-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,-y,1/2+z 8 1/2+x,1/2+y,1/2-z _cell_length_a 37.793 _cell_length_b 12.6838 _cell_length_c 13.3242 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.366016830 0.117348030 0.513525390 C2 C 0.233348800 -0.022122690 0.339687000 C3 C 0.389390250 0.379097650 0.317720830 C4 C 0.300205650 0.066091720 0.537118590 C5 C 0.268426650 0.032136980 0.492077060 C6 C 0.406553220 0.577287340 0.393903030 C7 C 0.373410530 0.197348060 0.347271190 C8 C 0.397151150 0.465729540 0.245820280 C9 C 0.266712880 0.013705310 0.388023310 C10 C 0.390626920 0.396113110 0.422046870 C11 C 0.207179550 -0.016455350 0.508146680 C12 C 0.297202740 0.029646820 0.329328960 C13 C 0.392005380 0.032560520 0.478931250 C14 C 0.383224040 0.313383150 0.489539570 C15 C 0.363544650 0.083847720 0.321035760 C16 C 0.328241430 0.062788760 0.373159590 C17 C 0.437339760 -0.098979030 0.495297020 C18 C 0.329605050 0.081005150 0.477739160 C19 C 0.414961000 -0.022991030 0.539306460 C20 C 0.374747480 0.215490620 0.451864620 C21 C 0.459752550 -0.197846380 0.344001390 C22 C 0.380645270 0.278185980 0.281509690 C23 C 0.412537030 -0.059883080 0.331530070 C24 C 0.390677080 0.014315800 0.374352050 C25 C 0.436280610 -0.117914420 0.391255750 C26 C 0.482765200 -0.230388930 0.513403260 C27 C 0.405830210 0.566215860 0.292819450 C28 C 0.203747100 -0.035588930 0.408614490 C29 C 0.483071720 -0.252416260 0.413941300 N1 N 0.399239680 0.495506310 0.457459240 N2 N 0.238376440 0.016405730 0.549642380 N3 N 0.460735510 -0.156200980 0.553882840 H1 H 0.367052620 0.131395840 0.594215570 H2 H 0.400109510 0.507503810 0.532136210 H3 H 0.301248540 0.080096670 0.617488830 H4 H 0.239662330 0.029647840 0.624080040 H5 H 0.295016500 0.014781090 0.249453500 H6 H 0.384252430 0.327339250 0.569919080 H7 H 0.362509480 0.069829210 0.240466440 H8 H 0.415987760 -0.008974180 0.619676490 H9 H 0.379920020 0.267649390 0.200800480 H10 H 0.412365310 -0.076310670 0.251692630 H11 H 0.461449100 -0.142522200 0.628310830 H12 H 0.500818250 -0.311559940 0.384186700 H13 H 0.178704850 -0.061514580 0.378044080 H14 H 0.411742270 0.632443110 0.244516920 H15 H 0.185491440 -0.026032910 0.560504840 H16 H 0.412942520 0.651305450 0.430175430 H17 H 0.499892260 -0.270103730 0.566502270 O1 O 0.396202640 0.452479540 0.154602500 O2 O 0.459233530 -0.215483230 0.253431260 O3 O 0.231316790 -0.038587040 0.249088190 #END data_TH1_01862 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 +x,-y,1/2+z 3 1/2+x,1/2+y,+z 4 1/2+x,1/2-y,1/2+z _cell_length_a 10.6374 _cell_length_b 32.9325 _cell_length_c 10.6008 _cell_angle_alpha 90.0 _cell_angle_beta 101.677 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.273431830 0.381160880 0.309383130 C2 C 0.341137210 0.303554320 -0.163426180 C3 C -0.073584560 0.321629330 0.361809560 C4 C 0.419911380 0.342415900 0.182667860 C5 C 0.432630400 0.323831470 0.066079720 C6 C -0.091126170 0.285465180 0.595365190 C7 C 0.051120310 0.358737950 0.233489570 C8 C -0.196201050 0.301650870 0.373046890 C9 C 0.328858070 0.323061050 -0.039987780 C10 C 0.031749900 0.322403970 0.466316850 C11 C 0.562873400 0.287767820 -0.057578590 C12 C 0.211900630 0.341121060 -0.028180300 C13 C 0.227270330 0.423649720 0.264146490 C14 C 0.147557270 0.341440770 0.454585160 C15 C 0.080161670 0.380142930 0.114766550 C16 C 0.199310030 0.359271690 0.085536390 C17 C 0.224166260 0.496561610 0.263231420 C18 C 0.304276170 0.359837180 0.191317130 C19 C 0.278288550 0.459766020 0.316604040 C20 C 0.156170310 0.359302200 0.339185660 C21 C 0.061712440 0.535069230 0.100838970 C22 C -0.061835990 0.340145270 0.245117700 C23 C 0.069564830 0.459062690 0.106435080 C24 C 0.122260620 0.423120570 0.158406050 C25 C 0.119584350 0.496459430 0.157931110 C26 C 0.222768250 0.569585160 0.264071400 C27 C -0.195942330 0.283644930 0.498691770 C28 C 0.466941170 0.285977030 -0.163121650 C29 C 0.122217230 0.571615460 0.162897450 N1 N 0.019902650 0.304155560 0.581031380 N2 N 0.547600880 0.306025370 0.054183520 N3 N 0.273179760 0.533410420 0.313714750 H1 H 0.354448280 0.381585890 0.390967300 H2 H 0.095393290 0.304746510 0.655684760 H3 H 0.500584470 0.342844880 0.263956510 H4 H 0.621723630 0.306610020 0.130202620 H5 H 0.133853690 0.340014490 -0.111575990 H6 H 0.228281070 0.341871500 0.535823210 H7 H -0.000735080 0.379715570 0.033308740 H8 H 0.358981880 0.460178680 0.397873520 H9 H -0.144663560 0.339027840 0.166494540 H10 H -0.010969400 0.460015640 0.025391670 H11 H 0.348013000 0.533411910 0.389061660 H12 H 0.084483920 0.600708990 0.125816370 H13 H 0.482014030 0.271313780 -0.250142230 H14 H -0.282391160 0.268632540 0.513029060 H15 H 0.656960250 0.274889290 -0.055542070 H16 H -0.089130190 0.272267870 0.689343140 H17 H 0.268955150 0.596401010 0.311407650 O1 O -0.289113160 0.300643890 0.283031860 O2 O -0.029520350 0.535618020 0.009049670 O3 O 0.251772580 0.302556460 -0.256982600 #END data_TH1_01863 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,-z _cell_length_a 15.0977 _cell_length_b 10.9806 _cell_length_c 9.0076 _cell_angle_alpha 90.0 _cell_angle_beta 90.8991 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.262036850 0.345900880 0.944236250 C2 C 0.152670480 0.168673170 0.363214040 C3 C 0.122439310 0.688615680 0.949407780 C4 C 0.196134050 0.172711480 0.781574710 C5 C 0.170291460 0.132903590 0.638515430 C6 C 0.016560310 0.754675460 1.187029070 C7 C 0.219450500 0.542349110 0.835006130 C8 C 0.076254290 0.808175000 0.943751100 C9 C 0.179685140 0.209656950 0.514612240 C10 C 0.113265030 0.610002940 1.071621710 C11 C 0.109536650 -0.023668910 0.480445480 C12 C 0.215289430 0.326976170 0.535361820 C13 C 0.358056560 0.383979590 0.920066010 C14 C 0.157379440 0.496847520 1.075819440 C15 C 0.280078850 0.489536220 0.717045770 C16 C 0.240544080 0.365984490 0.674906400 C17 C 0.514853490 0.392742890 0.967868800 C18 C 0.230762590 0.287994920 0.798397070 C19 C 0.430224770 0.349236680 1.005326110 C20 C 0.209677690 0.464259390 0.958404090 C21 C 0.614494050 0.516960850 0.804674280 C22 C 0.176347280 0.652758030 0.831103550 C23 C 0.450559650 0.504391210 0.760245680 C24 C 0.367910720 0.462023300 0.796643330 C25 C 0.525579570 0.470505460 0.845244680 C26 C 0.671707460 0.400254940 1.017787750 C27 C 0.022560190 0.834446410 1.072941810 C28 C 0.116795570 0.045528870 0.356758700 C29 C 0.686587700 0.475209480 0.901395320 N1 N 0.060166540 0.645537450 1.187878420 N2 N 0.135212840 0.017508700 0.617757510 N3 N 0.588800870 0.359560520 1.051321250 H1 H 0.254469810 0.285691330 1.039474260 H2 H 0.053697680 0.589146100 1.275215350 H3 H 0.188605510 0.112768780 0.876469460 H4 H 0.128546290 -0.037254800 0.706571360 H5 H 0.221653450 0.383851970 0.437747520 H6 H 0.149861440 0.436844600 1.170660510 H7 H 0.287627630 0.549657850 0.621953020 H8 H 0.422663710 0.289268770 1.100189130 H9 H 0.182044530 0.715323790 0.738657820 H10 H 0.461031760 0.564367150 0.666560060 H11 H 0.580971950 0.303911830 1.139016030 H12 H 0.752969390 0.505851620 0.877736110 H13 H 0.095890780 0.010351010 0.249670440 H14 H -0.012759710 0.920093230 1.075543620 H15 H 0.083065050 -0.115341780 0.477830790 H16 H -0.022991630 0.772602940 1.283912510 H17 H 0.724419150 0.368286990 1.090852910 O1 O 0.083392150 0.877973190 0.838169850 O2 O 0.625213980 0.584865420 0.698209480 O3 O 0.160305390 0.234249210 0.253798200 #END data_TH1_01864 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,-z _cell_length_a 22.5737 _cell_length_b 10.5693 _cell_length_c 30.1682 _cell_angle_alpha 90.0 _cell_angle_beta 164.9538 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.395047820 0.378945950 0.676926630 C2 C 0.917186610 0.546873580 0.901886950 C3 C -0.222876270 0.259127330 0.165007510 C4 C 0.770167590 0.372565010 0.902650260 C5 C 0.891635010 0.415557990 0.952995100 C6 C -0.412800320 0.021557870 0.043550590 C7 C 0.074424540 0.411943970 0.394287730 C8 C -0.436214080 0.224117700 -0.012855670 C9 C 0.790759840 0.500871700 0.850112870 C10 C -0.118065370 0.174749640 0.270548680 C11 C 1.234442130 0.414356400 1.156885640 C12 C 0.566482210 0.542838690 0.695908310 C13 C 0.325661600 0.503373040 0.648746630 C14 C 0.084190100 0.208951200 0.439000770 C15 C 0.204710920 0.536619580 0.484459390 C16 C 0.447668730 0.500974650 0.646564330 C17 C 0.281708920 0.653927740 0.675986800 C18 C 0.550971290 0.415308090 0.751070380 C19 C 0.355805420 0.534513080 0.714463100 C20 C 0.177939880 0.326325250 0.498936230 C21 C 0.099647090 0.866356420 0.530579340 C22 C -0.122980050 0.378402870 0.229906940 C23 C 0.150029880 0.705600100 0.506772340 C24 C 0.222232140 0.589090570 0.544183110 C25 C 0.178465270 0.740160790 0.572027170 C26 C 0.239352800 0.803274950 0.704956630 C27 C -0.522126700 0.098184710 -0.064500430 C28 C 1.147492890 0.496315290 1.063957400 C29 C 0.138892370 0.890502330 0.605888050 N1 N -0.216767350 0.057434180 0.206327620 N2 N 1.112352040 0.374400310 1.104659390 N3 N 0.309444980 0.688195950 0.740008180 H1 H 0.474833050 0.312845280 0.757604590 H2 H -0.141484330 -0.002790700 0.282067870 H3 H 0.849573160 0.306720760 0.982971050 H4 H 1.184190520 0.313350750 1.178070380 H5 H 0.493666820 0.608486870 0.619583560 H6 H 0.163722550 0.143140570 0.519408550 H7 H 0.125040750 0.602612380 0.403897310 H8 H 0.435270020 0.468646620 0.794811000 H9 H -0.207839390 0.441192260 0.145446590 H10 H 0.069937930 0.774089510 0.427141870 H11 H 0.383359400 0.626345530 0.814365710 H12 H 0.085284810 0.980721140 0.580484740 H13 H 1.248386520 0.526146810 1.108721810 H14 H -0.676942400 0.067058280 -0.192557770 H15 H 1.405158300 0.375811990 1.277571740 H16 H -0.474037690 -0.072285470 0.007468540 H17 H 0.269920780 0.819513440 0.761995570 O1 O -0.530147230 0.296345730 -0.106852620 O2 O 0.009185140 0.942841250 0.440136790 O3 O 0.832190110 0.621225120 0.813927470 #END data_TH1_01865 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,+y,1/2-z 4 1/2-x,1/2-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,-y,1/2+z 8 1/2+x,1/2+y,1/2-z _cell_length_a 10.3775 _cell_length_b 15.5253 _cell_length_c 33.6493 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.940133400 0.219382920 0.099206800 C2 C 0.449291500 0.069081110 0.143708890 C3 C 1.120874060 -0.001821030 0.045246960 C4 C 0.690790720 0.226285900 0.098456870 C5 C 0.573399580 0.187757980 0.109820530 C6 C 1.232892010 0.007602360 -0.029920520 C7 C 1.007135620 0.067897370 0.098980930 C8 C 1.181507560 -0.080622490 0.028474080 C9 C 0.572484540 0.110305710 0.131557670 C10 C 1.119657890 0.076065020 0.023844010 C11 C 0.341684140 0.189794940 0.110322240 C12 C 0.690547800 0.071682300 0.141834560 C13 C 1.009694170 0.227255540 0.139052180 C14 C 1.061904720 0.150397720 0.040041450 C15 C 0.941076040 0.076212460 0.139370340 C16 C 0.805214250 0.109191480 0.130767660 C17 C 1.128096830 0.296770470 0.191309910 C18 C 0.804778880 0.186979670 0.108946020 C19 C 1.067636450 0.300348200 0.153820640 C20 C 1.006582830 0.145707210 0.077176370 C21 C 1.192789210 0.215190130 0.252927640 C22 C 1.063552810 -0.004586790 0.083125600 C23 C 1.069295180 0.146119320 0.197476550 C24 C 1.010245260 0.149490160 0.160891210 C25 C 1.129332900 0.219739400 0.213361360 C26 C 1.246680840 0.367658120 0.243278600 C27 C 1.237366020 -0.069245730 -0.010918070 C28 C 0.334049010 0.115419950 0.131228440 C29 C 1.251326850 0.295692850 0.265985850 N1 N 1.176140330 0.078588520 -0.013426130 N2 N 0.457061790 0.225607050 0.099741560 N3 N 1.187269970 0.369114820 0.207016220 H1 H 0.939737780 0.279397300 0.082368830 H2 H 1.175160950 0.134386420 -0.028687900 H3 H 0.690439980 0.286063100 0.081683770 H4 H 0.457944070 0.281022420 0.084185360 H5 H 0.686566890 0.012083370 0.158571600 H6 H 1.061487400 0.210190590 0.023280330 H7 H 0.941470240 0.016285200 0.156180100 H8 H 1.067232530 0.360115260 0.137039960 H9 H 1.066095770 -0.065511790 0.098841820 H10 H 1.071930360 0.087819670 0.215184880 H11 H 1.186270440 0.424164030 0.191186320 H12 H 1.299080650 0.296591930 0.294552170 H13 H 0.241289040 0.088702910 0.139150700 H14 H 1.282963420 -0.124236770 -0.024760100 H15 H 0.257146610 0.225127700 0.100797180 H16 H 1.273855320 0.017285420 -0.059189360 H17 H 1.289606950 0.428044210 0.252481720 O1 O 1.183526010 -0.149142040 0.046664050 O2 O 1.194937440 0.148631390 0.272605120 O3 O 0.446470620 0.001546610 0.162657080 #END data_TH1_01866 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 10.3509 _cell_length_b 13.2508 _cell_length_c 36.5595 _cell_angle_alpha 90.0 _cell_angle_beta 150.0022 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.350215700 0.708969530 0.190377030 C2 C 0.934891730 0.698989030 0.198459240 C3 C -0.215073420 0.935782930 0.024169860 C4 C 0.548999470 0.605411480 0.186035490 C5 C 0.691855690 0.606074740 0.188224130 C6 C -0.741929570 0.902467420 -0.094736270 C7 C 0.224306380 0.875505010 0.136285030 C8 C -0.399055040 1.017343240 -0.031054780 C9 C 0.784018940 0.697352250 0.196076070 C10 C -0.303362080 0.843579530 0.016983230 C11 C 0.881577980 0.514990050 0.184584580 C12 C 0.731626640 0.788213500 0.201724330 C13 C 0.532111140 0.764551350 0.261001010 C14 C -0.127159650 0.766767870 0.069687730 C15 C 0.518363950 0.878699120 0.204921460 C16 C 0.592221720 0.787711180 0.199595930 C17 C 0.776561800 0.792938240 0.375814930 C18 C 0.500802350 0.695522650 0.191695720 C19 C 0.606560270 0.732361140 0.313483860 C20 C 0.133091560 0.783266380 0.128418430 C21 C 1.048384900 0.949455530 0.449885430 C22 C 0.052049000 0.950390440 0.084792650 C23 C 0.789471500 0.915801820 0.329814240 C24 C 0.623550550 0.856779150 0.268941050 C25 C 0.869042770 0.884940280 0.384390920 C26 C 1.019811600 0.819858140 0.490653210 C27 C -0.669865380 0.992798140 -0.091085480 C28 C 0.975689800 0.600056630 0.192026790 C29 C 1.115778560 0.909062650 0.502242080 N1 N -0.566351550 0.829422320 -0.042735940 N2 N 0.743664360 0.516779570 0.182661170 N3 N 0.855181540 0.762766880 0.429610570 H1 H 0.279718730 0.637819920 0.184276660 H2 H -0.629096050 0.763390070 -0.047768330 H3 H 0.478736590 0.534558290 0.179957450 H4 H 0.677519070 0.451557220 0.177042190 H5 H 0.805234880 0.857192610 0.207709980 H6 H -0.197291460 0.695885190 0.063633790 H7 H 0.588737010 0.949741710 0.211006650 H8 H 0.536290730 0.661489950 0.307388310 H9 H 0.113810390 1.022204110 0.088746010 H10 H 0.864085710 0.987009990 0.338035900 H11 H 0.788766620 0.696909670 0.423361050 H12 H 1.245662700 0.952503030 0.551097030 H13 H 1.084107050 0.596161510 0.193358930 H14 H -0.813440730 1.049054860 -0.133099800 H15 H 0.909960610 0.440836940 0.179740180 H16 H -0.942136340 0.882877760 -0.138903540 H17 H 1.067676750 0.788643660 0.528921070 O1 O -0.325897750 1.098248050 -0.025772680 O2 O 1.131090860 1.029931380 0.458356230 O3 O 1.016843490 0.777790820 0.205251060 #END data_TH1_01867 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,-y,1/2-z 3 -x,1/2+y,1/2-z 4 1/2-x,1/2-y,+z 5 -x,-y,-z 6 1/2-x,+y,1/2+z 7 +x,1/2-y,1/2+z 8 1/2+x,1/2+y,-z _cell_length_a 12.0878 _cell_length_b 31.85 _cell_length_c 13.8175 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.756716950 0.389153360 0.558468430 C2 C 0.926105280 0.259978720 0.814492470 C3 C 0.711199880 0.489680770 0.763868110 C4 C 0.906251450 0.333359170 0.596938010 C5 C 0.944801840 0.302163560 0.661008970 C6 C 0.795945420 0.569736780 0.729959530 C7 C 0.686295410 0.418008340 0.711061260 C8 C 0.692347210 0.522832760 0.837829080 C9 C 0.886261000 0.292812330 0.746382910 C10 C 0.770423100 0.498268010 0.678428320 C11 C 1.080485040 0.249819060 0.701574000 C12 C 0.788490040 0.315056010 0.767061430 C13 C 0.638648760 0.374369310 0.538633840 C14 C 0.787791740 0.466592000 0.608779480 C15 C 0.646990050 0.372469380 0.715795280 C16 C 0.750743260 0.345514300 0.704614450 C17 C 0.480118990 0.355694930 0.443148220 C18 C 0.810315050 0.354596110 0.619120570 C19 C 0.590555140 0.369725060 0.448927130 C20 C 0.745906970 0.427049260 0.625566160 C21 C 0.303271910 0.331736200 0.522487270 C22 C 0.669419770 0.448964140 0.778957140 C23 C 0.471203140 0.351606180 0.618302540 C24 C 0.578979270 0.365298350 0.624082230 C25 C 0.419779160 0.346552700 0.527678920 C26 C 0.322339380 0.337151680 0.346122790 C27 C 0.739769570 0.563568050 0.813572780 C28 C 1.028178320 0.239305030 0.784804130 C29 C 0.259749900 0.327825530 0.424533490 N1 N 0.811442660 0.538366790 0.663781980 N2 N 1.041005960 0.280228510 0.640863100 N3 N 0.429291380 0.350696390 0.354066330 H1 H 0.802716990 0.396148490 0.492519970 H2 H 0.853792840 0.544441500 0.602595320 H3 H 0.952047520 0.340337570 0.531242100 H4 H 1.082764230 0.286972750 0.579737780 H5 H 0.745349380 0.307120170 0.833361180 H6 H 0.833606530 0.473545200 0.543079280 H7 H 0.601064770 0.365487050 0.781648030 H8 H 0.636395380 0.376698120 0.383251800 H9 H 0.624186350 0.443365190 0.845456590 H10 H 0.422521170 0.344309410 0.682004800 H11 H 0.472621430 0.357256660 0.293676250 H12 H 0.175362040 0.317182920 0.415871400 H13 H 1.061504800 0.215103300 0.831331250 H14 H 0.728908540 0.589025660 0.864495160 H15 H 1.156371910 0.234807220 0.678321510 H16 H 0.831753950 0.599771510 0.710697060 H17 H 0.291442180 0.334438410 0.272804570 O1 O 0.640952280 0.515965270 0.912793610 O2 O 0.249266170 0.323614510 0.595351400 O3 O 0.876261040 0.251376880 0.889307400 #END data_TH1_01868 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,1/2+y,1/2-z 4 1/2-x,-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,1/2-y,1/2+z 8 1/2+x,+y,1/2-z _cell_length_a 23.1225 _cell_length_b 10.9601 _cell_length_c 24.2639 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.711903970 0.322218780 0.705174700 C2 C 0.486790500 0.139764670 0.639476380 C3 C 0.661183830 0.662557020 0.780267410 C4 C 0.636967060 0.146594200 0.704547430 C5 C 0.581906040 0.105529420 0.687824730 C6 C 0.699106720 0.727511430 0.885297870 C7 C 0.660210100 0.517611400 0.705287750 C8 C 0.641994630 0.781308180 0.803596010 C9 C 0.544947980 0.182069450 0.657342280 C10 C 0.697689180 0.584151610 0.810273840 C11 C 0.510193260 -0.053318570 0.685560810 C12 C 0.563691140 0.300448490 0.643728580 C13 C 0.738433660 0.362317080 0.650432640 C14 C 0.715623790 0.471764580 0.787743360 C15 C 0.644413090 0.465485540 0.648870180 C16 C 0.617415190 0.340684130 0.660016850 C17 C 0.810163650 0.374671650 0.579079010 C18 C 0.654108830 0.262895600 0.690608720 C19 C 0.792040030 0.329439650 0.630665630 C20 C 0.696877670 0.439722310 0.735855240 C21 C 0.792735560 0.500521390 0.493726770 C22 C 0.642751530 0.627270150 0.727342760 C23 C 0.719547080 0.484215630 0.569475590 C24 C 0.701787680 0.440161680 0.619817530 C25 C 0.774090010 0.452256900 0.548177210 C26 C 0.882602730 0.385783390 0.508133350 C27 C 0.664065970 0.807044910 0.858646660 C28 C 0.472584470 0.015607870 0.656198150 C29 C 0.850045710 0.460672440 0.476367370 N1 N 0.715756170 0.619123070 0.862347960 N2 N 0.563337180 -0.010910700 0.701172390 N3 N 0.863818830 0.343387650 0.558016720 H1 H 0.740194680 0.262163670 0.728779520 H2 H 0.741876490 0.562881370 0.883744980 H3 H 0.665159530 0.086805700 0.728061560 H4 H 0.589851170 -0.065519410 0.722988640 H5 H 0.534224320 0.357127720 0.620235750 H6 H 0.743803170 0.411915750 0.811240490 H7 H 0.616163080 0.525452830 0.625304890 H8 H 0.820210750 0.269625060 0.654189880 H9 H 0.614671410 0.689657800 0.705304040 H10 H 0.692802310 0.544105950 0.544686630 H11 H 0.889560280 0.287862310 0.580198120 H12 H 0.866124060 0.492687540 0.437086210 H13 H 0.430840720 -0.020553680 0.644466090 H14 H 0.651655860 0.892094300 0.877912140 H15 H 0.500407000 -0.145730460 0.698345950 H16 H 0.715926870 0.745050190 0.926202790 H17 H 0.925269390 0.355214260 0.495926020 O1 O 0.610162140 0.850913630 0.778090750 O2 O 0.761919510 0.568302880 0.466168300 O3 O 0.453930060 0.205134310 0.612891080 #END data_TH1_01869 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,1/2+z 3 1/2-x,+y,1/2+z 4 1/2+x,-y,+z _cell_length_a 13.0706 _cell_length_b 17.3134 _cell_length_c 11.9333 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.334047170 0.738346960 0.291719610 C2 C 0.395201790 1.045853760 0.472425480 C3 C 0.368808840 0.603899910 0.593678190 C4 C 0.271420120 0.879554940 0.312349970 C5 C 0.288942710 0.953561970 0.357778910 C6 C 0.224097060 0.493788610 0.656289380 C7 C 0.425755820 0.701202470 0.462726470 C8 C 0.385729200 0.559649380 0.698857200 C9 C 0.375913410 0.968044010 0.424077960 C10 C 0.281864010 0.590832300 0.526723760 C11 C 0.235604730 1.085557940 0.380727070 C12 C 0.445361870 0.907555190 0.444527250 C13 C 0.433958280 0.723337960 0.228965780 C14 C 0.266603120 0.633122500 0.427140740 C15 C 0.495380930 0.763609010 0.413998850 C16 C 0.428381850 0.835287120 0.400261360 C17 C 0.541263290 0.687788330 0.073978890 C18 C 0.340743320 0.821518100 0.333815030 C19 C 0.442843280 0.698997120 0.119539030 C20 C 0.338116920 0.687510560 0.396248240 C21 C 0.733392590 0.689615440 0.092046350 C22 C 0.440526460 0.659869530 0.559891430 C23 C 0.617647010 0.726085490 0.250743540 C24 C 0.521650280 0.737051790 0.295352360 C25 C 0.629209510 0.701238650 0.139181170 C26 C 0.647277110 0.651947520 -0.082311870 C27 C 0.305973330 0.503516110 0.724411880 C28 C 0.317634670 1.103324950 0.445110280 C29 C 0.734888500 0.663828320 -0.024203950 N1 N 0.211417650 0.535716600 0.560191330 N2 N 0.220720780 1.013197700 0.337820670 N3 N 0.552879340 0.663331850 -0.035780930 H1 H 0.266414170 0.727756500 0.240465000 H2 H 0.149262500 0.526460390 0.512155100 H3 H 0.204060710 0.868980690 0.261294970 H4 H 0.158539360 1.002704450 0.290364010 H5 H 0.511552940 0.920567900 0.495898410 H6 H 0.199246850 0.622593370 0.376061010 H7 H 0.562907200 0.774182230 0.465183520 H8 H 0.375460040 0.688448500 0.068510630 H9 H 0.506642220 0.668553870 0.613264140 H10 H 0.686846610 0.735927830 0.298731590 H11 H 0.489846100 0.653741890 -0.082282240 H12 H 0.808434340 0.654304570 -0.063374110 H13 H 0.327261090 1.161125040 0.477834690 H14 H 0.313825360 0.469450650 0.799894560 H15 H 0.177209570 1.127478890 0.359536900 H16 H 0.164089730 0.452379230 0.673889990 H17 H 0.646867010 0.632798160 -0.168723520 O1 O 0.461027440 0.570212050 0.758386800 O2 O 0.811007410 0.701008170 0.147547850 O3 O 0.470557440 1.059627810 0.530467550 #END data_TH1_01870 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,+y,1/2-z 4 1/2-x,1/2-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,-y,1/2+z 8 1/2+x,1/2+y,1/2-z _cell_length_a 11.4917 _cell_length_b 23.7621 _cell_length_c 22.8131 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.846330300 0.444505430 0.071272980 C2 C 0.722625870 0.514478640 0.306710540 C3 C 0.505232610 0.405367430 0.003656350 C4 C 0.859985410 0.518331230 0.154507620 C5 C 0.828023840 0.533883040 0.211939730 C6 C 0.427740680 0.449091990 -0.102796810 C7 C 0.656367560 0.397767480 0.076808090 C8 C 0.386629610 0.390085600 -0.016984950 C9 C 0.756891130 0.498526120 0.246090600 C10 C 0.577339470 0.441087270 -0.029553080 C11 C 0.836656960 0.600505980 0.291176260 C12 C 0.717944620 0.447310570 0.222124850 C13 C 0.900311140 0.386535400 0.081211090 C14 C 0.689662410 0.455291980 -0.009559720 C15 C 0.714758500 0.378406750 0.133485280 C16 C 0.749047740 0.432064370 0.166078450 C17 C 1.043957780 0.313487580 0.073773540 C18 C 0.820532550 0.467955110 0.132250880 C19 C 1.006690190 0.368599010 0.060642890 C20 C 0.727901690 0.433679130 0.043031640 C21 C 1.012039060 0.219073310 0.121512560 C22 C 0.546765650 0.383947110 0.057224050 C23 C 0.865389590 0.296824100 0.127785250 C24 C 0.828871930 0.350598290 0.115010180 C25 C 0.973658560 0.277277370 0.107387400 C26 C 1.188971960 0.240923790 0.065759270 C27 C 0.354081880 0.414995140 -0.073017130 C28 C 0.768549210 0.568467750 0.326307880 C29 C 1.125636640 0.204008360 0.097829820 N1 N 0.536226050 0.462103730 -0.082250880 N2 N 0.866195490 0.584264620 0.235637040 N3 N 1.150457820 0.294133330 0.053754570 H1 H 0.901480240 0.472215050 0.045192990 H2 H 0.587968450 0.487654180 -0.105942280 H3 H 0.914914460 0.545920500 0.128514420 H4 H 0.917079610 0.609499870 0.211121760 H5 H 0.663298740 0.421037230 0.249532650 H6 H 0.744626300 0.482891460 -0.035522530 H7 H 0.659684260 0.350741340 0.159524370 H8 H 1.061599180 0.396209250 0.034663100 H9 H 0.489142560 0.356561040 0.081751550 H10 H 0.813317280 0.267922500 0.153544660 H11 H 1.200617080 0.320114220 0.029709750 H12 H 1.158495480 0.162191120 0.106574690 H13 H 0.746704930 0.582481450 0.370051440 H14 H 0.268777280 0.405496340 -0.090431690 H15 H 0.871583190 0.640720570 0.304972100 H16 H 0.405097550 0.467980250 -0.144477250 H17 H 1.273524950 0.230491660 0.047807780 O1 O 0.322436000 0.359019660 0.011342110 O2 O 0.951989360 0.186858230 0.150738620 O3 O 0.660643610 0.484237340 0.337174810 #END data_TH1_01871 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,1/2+z 3 1/2-x,+y,1/2+z 4 1/2+x,-y,+z _cell_length_a 15.6311 _cell_length_b 10.7449 _cell_length_c 16.7383 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.936826230 0.467167160 0.781188920 C2 C 1.090253290 0.284528170 0.488317950 C3 C 0.828137760 0.810961560 0.695092050 C4 C 0.956911780 0.288244310 0.679221670 C5 C 0.995391620 0.247234440 0.607725290 C6 C 0.657644160 0.872379670 0.723902080 C7 C 0.945422120 0.666533230 0.710301570 C8 C 0.794953740 0.931051530 0.663639760 C9 C 1.049313310 0.326744610 0.563792330 C10 C 0.775073180 0.729571480 0.738513040 C11 C 1.017036710 0.085487990 0.510495260 C12 C 1.064377850 0.448046320 0.592197170 C13 C 1.014356410 0.510479060 0.829298460 C14 C 0.807222770 0.615938290 0.768069340 C15 C 1.036226930 0.615955940 0.701095390 C16 C 1.026873570 0.488233010 0.661963460 C17 C 1.107706970 0.526155120 0.942796540 C18 C 0.972860250 0.407445190 0.705513140 C19 C 1.033220070 0.477733060 0.906861890 C20 C 0.891453420 0.585644030 0.753821100 C21 C 1.240783160 0.658391330 0.937428960 C22 C 0.913934260 0.777404580 0.681502730 C23 C 1.141068630 0.638490200 0.820986360 C24 C 1.068393980 0.591325040 0.785818870 C25 C 1.162060730 0.606748360 0.900161400 C26 C 1.200291200 0.540543820 1.057175740 C27 C 0.705219190 0.954765580 0.681748450 C28 C 1.069491420 0.157184430 0.465439840 C29 C 1.255226300 0.618419240 1.019535300 N1 N 0.690667310 0.762845990 0.751789250 N2 N 0.980669390 0.127921730 0.579613840 N3 N 1.128524890 0.495092550 1.020706790 H1 H 0.895154760 0.404797170 0.814761670 H2 H 0.652812800 0.704469220 0.782873990 H3 H 0.915397560 0.226150520 0.712679660 H4 H 0.942061250 0.071190540 0.611142620 H5 H 1.106186320 0.506970870 0.556998360 H6 H 0.765738400 0.553783770 0.801513250 H7 H 1.077829970 0.678234490 0.667569720 H8 H 0.991695530 0.415612250 0.940288030 H9 H 0.953123420 0.842082140 0.647873050 H10 H 1.184215390 0.700742440 0.789783230 H11 H 1.089541150 0.437411660 1.051102150 H12 H 1.311472300 0.652810650 1.050012340 H13 H 1.097283100 0.120922100 0.411036440 H14 H 0.677232150 1.040655520 0.660485630 H15 H 1.000888230 -0.009312900 0.494468360 H16 H 0.590896300 0.888383220 0.737933650 H17 H 1.209957170 0.509832780 1.118147890 O1 O 0.840195540 1.003254270 0.625631310 O2 O 1.288974650 0.728824640 0.901258670 O3 O 1.137440060 0.352462060 0.449146780 #END data_TH1_01872 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 26.885 _cell_length_b 10.6328 _cell_length_c 18.9959 _cell_angle_alpha 90.0 _cell_angle_beta 89.3068 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.118618040 0.189414470 0.915973360 C2 C -0.081821820 0.390446000 0.928451410 C3 C 0.201226610 0.532917560 0.883984840 C4 C 0.033483250 0.204979830 0.980650700 C5 C -0.014969800 0.255747030 0.981831620 C6 C 0.282137340 0.594180510 0.967724320 C7 C 0.135156710 0.388671890 0.855015270 C8 C 0.227996240 0.652883530 0.869976240 C9 C -0.030813210 0.336349840 0.927772630 C10 C 0.216168860 0.451554910 0.938215200 C11 C -0.094946980 0.274797050 1.038911580 C12 C 0.002410020 0.365733040 0.872369370 C13 C 0.120691950 0.127032710 0.843553550 C14 C 0.190515530 0.338021810 0.951024250 C15 C 0.090248280 0.338174120 0.815420440 C16 C 0.049714580 0.316275790 0.871131390 C17 C 0.135369920 -0.037690770 0.759348580 C18 C 0.065154890 0.235443130 0.925745050 C19 C 0.135618720 0.005620890 0.829499500 C20 C 0.150548030 0.307801960 0.909639640 C21 C 0.119692040 -0.002850030 0.630250260 C22 C 0.160240430 0.499440460 0.842587720 C23 C 0.105061580 0.165368060 0.720457400 C24 C 0.105282770 0.207803600 0.788892910 C25 C 0.120110410 0.041778130 0.704428820 C26 C 0.150331900 -0.203967390 0.675921950 C27 C 0.269701390 0.676530810 0.916464780 C28 C -0.112505610 0.352813040 0.988621130 C29 C 0.136103420 -0.132439440 0.620709080 N1 N 0.256516150 0.484754640 0.978868600 N2 N -0.047743320 0.227024040 1.036294240 N3 N 0.150164530 -0.159265320 0.743414550 H1 H 0.130511150 0.127059720 0.958126520 H2 H 0.267143800 0.426395930 1.017643020 H3 H 0.045345210 0.142869190 1.022628980 H4 H -0.036327240 0.169336770 1.074921480 H5 H -0.010915510 0.428060930 0.831565190 H6 H 0.202348580 0.275882810 0.993006280 H7 H 0.078374250 0.400442740 0.773334150 H8 H 0.147466160 -0.056462280 0.871498880 H9 H 0.149672360 0.564089420 0.801256300 H10 H 0.093529540 0.224198070 0.677000260 H11 H 0.161069220 -0.215965150 0.782793690 H12 H 0.136652980 -0.170522220 0.567910120 H13 H -0.150038760 0.389066470 0.992182440 H14 H 0.290705460 0.762343800 0.908966120 H15 H -0.117190220 0.245790480 1.083980140 H16 H 0.312992820 0.610134540 1.002762500 H17 H 0.162633750 -0.300410650 0.669863220 O1 O 0.215534000 0.725091510 0.822956830 O2 O 0.106531000 0.065006400 0.581628650 O3 O -0.096330010 0.460929220 0.881822050 #END data_TH1_01873 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,-y,1/2-z 3 -x,1/2+y,1/2-z 4 1/2-x,1/2-y,+z 5 -x,-y,-z 6 1/2-x,+y,1/2+z 7 +x,1/2-y,1/2+z 8 1/2+x,1/2+y,-z _cell_length_a 46.3994 _cell_length_b 14.5605 _cell_length_c 10.5132 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.408059880 0.798448530 0.932252390 C2 C 0.504531910 0.832630080 0.584721310 C3 C 0.337594700 0.822361840 0.666636940 C4 C 0.456567010 0.735535880 0.847024340 C5 C 0.479653820 0.746192310 0.761073700 C6 C 0.292846030 0.694666080 0.662233300 C7 C 0.382445240 0.874879650 0.757799810 C8 C 0.313996000 0.834894280 0.572523650 C9 C 0.480298150 0.820675640 0.675786360 C10 C 0.337504400 0.747870270 0.751956260 C11 C 0.524748630 0.691889520 0.677045830 C12 C 0.457543340 0.884561250 0.677366820 C13 C 0.407940380 0.891263860 0.999999230 C14 C 0.359992100 0.736668300 0.840817170 C15 C 0.408736430 0.936715210 0.775575210 C16 C 0.434992500 0.874268360 0.761184470 C17 C 0.407456630 0.995496960 1.177000280 C18 C 0.434610160 0.799163070 0.846340280 C19 C 0.407519150 0.904909890 1.129597890 C20 C 0.382092800 0.799772150 0.842953340 C21 C 0.407758360 1.166779060 1.142199900 C22 C 0.360478120 0.885705320 0.671138830 C23 C 0.408247680 1.054787230 0.961366660 C24 C 0.408307800 0.966421920 0.914930610 C25 C 0.407820300 1.070944320 1.093322510 C26 C 0.406960140 1.098641100 1.355650400 C27 C 0.291630250 0.764707090 0.577623680 C28 C 0.526683040 0.761890250 0.592632890 C29 C 0.407294770 1.174156740 1.280438660 N1 N 0.314956300 0.685643500 0.747297040 N2 N 0.502073790 0.683420430 0.759277410 N3 N 0.407033460 1.011608790 1.306811460 H1 H 0.407775680 0.740485260 0.997926650 H2 H 0.314935180 0.632394670 0.808435490 H3 H 0.456275030 0.677808540 0.912454050 H4 H 0.501567640 0.630175280 0.820381230 H5 H 0.458675520 0.941126070 0.610515300 H6 H 0.359718110 0.678942930 0.906251880 H7 H 0.409019180 0.994586560 0.709993000 H8 H 0.407234190 0.847158980 1.194988280 H9 H 0.359915200 0.942298990 0.604193490 H10 H 0.408518440 1.114324670 0.899474290 H11 H 0.406773400 0.957521870 1.366511200 H12 H 0.407223340 1.242115920 1.321964980 H13 H 0.544899730 0.766694140 0.528795190 H14 H 0.273848200 0.769953650 0.511506940 H15 H 0.540991770 0.638717340 0.684324380 H16 H 0.276434660 0.641892840 0.667439160 H17 H 0.406614300 1.102760710 1.458511190 O1 O 0.313689060 0.899373260 0.497320350 O2 O 0.408062200 1.233470340 1.070793180 O3 O 0.505482800 0.897089150 0.509590230 #END data_TH1_01874 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,+z 3 1/4-x,1/4+y,1/4+z 4 1/4+x,1/4-y,1/4+z 5 +x,1/2+y,1/2+z 6 -x,1/2-y,1/2+z 7 1/4-x,3/4+y,3/4+z 8 1/4+x,3/4-y,3/4+z 9 1/2+x,+y,1/2+z 10 1/2-x,-y,1/2+z 11 3/4-x,1/4+y,3/4+z 12 3/4+x,1/4-y,3/4+z 13 1/2+x,1/2+y,+z 14 1/2-x,1/2-y,+z 15 3/4-x,3/4+y,1/4+z 16 3/4+x,3/4-y,1/4+z _cell_length_a 27.7292 _cell_length_b 41.6787 _cell_length_c 11.1369 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.564574990 0.386132510 0.183866840 C2 C 0.711178460 0.481641610 0.082997720 C3 C 0.451304350 0.447478290 0.317245580 C4 C 0.626040670 0.410871720 0.035248100 C5 C 0.661502710 0.434451770 0.014135770 C6 C 0.357659240 0.443745540 0.227311980 C7 C 0.533693530 0.428675790 0.315143410 C8 C 0.414058880 0.469363950 0.367443200 C9 C 0.673836720 0.456670360 0.104219490 C10 C 0.439833880 0.425296270 0.226332750 C11 C 0.719280750 0.458696970 -0.118914070 C12 C 0.650259430 0.455053620 0.215949060 C13 C 0.583621050 0.369980400 0.297501340 C14 C 0.475439260 0.404654730 0.179403370 C15 C 0.586709200 0.426922140 0.351861380 C16 C 0.615638200 0.432056720 0.236713200 C17 C 0.607431210 0.326433180 0.425640440 C18 C 0.603593390 0.409886350 0.145481960 C19 C 0.589308150 0.337485850 0.314815720 C20 C 0.521694890 0.406508380 0.223865250 C21 C 0.638695950 0.336860670 0.634555990 C22 C 0.498894850 0.448802430 0.360843420 C23 C 0.613340610 0.381297280 0.496924530 C24 C 0.595654930 0.392128160 0.388819160 C25 C 0.619553860 0.348233630 0.517317550 C26 C 0.631067680 0.282459720 0.552467430 C27 C 0.366286760 0.465600840 0.314715580 C28 C 0.732819960 0.480756470 -0.036216750 C29 C 0.643406560 0.302129420 0.644271710 N1 N 0.392969200 0.424049510 0.183604180 N2 N 0.684758280 0.436106520 -0.095737460 N3 N 0.613579570 0.293908800 0.445971750 H1 H 0.555294920 0.369034660 0.113442120 H2 H 0.384841900 0.408159010 0.118552750 H3 H 0.616785110 0.393837010 -0.034876760 H4 H 0.675874120 0.420185640 -0.160067340 H5 H 0.660567730 0.472502460 0.283410710 H6 H 0.466212260 0.387620240 0.109254320 H7 H 0.595972630 0.443995840 0.422175910 H8 H 0.580058010 0.320461360 0.244651650 H9 H 0.506561860 0.466138430 0.430846270 H10 H 0.623003300 0.397458150 0.569293600 H11 H 0.604881610 0.278352750 0.380248980 H12 H 0.657139680 0.292335600 0.727450140 H13 H 0.760248790 0.498326240 -0.057281140 H14 H 0.337583080 0.480844660 0.347410870 H15 H 0.734952200 0.457663900 -0.207920890 H16 H 0.322412160 0.440603940 0.187067430 H17 H 0.634316860 0.256603580 0.558023480 O1 O 0.423347180 0.488873370 0.446705430 O2 O 0.649459460 0.355485890 0.715619770 O3 O 0.722427070 0.501234130 0.160376050 #END data_TH1_01875 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 -x,-y,-z 4 +x,-y,1/2+z _cell_length_a 21.1059 _cell_length_b 16.3526 _cell_length_c 13.418 _cell_angle_alpha 90.0 _cell_angle_beta 109.1012 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.661066690 0.705341080 0.663217850 C2 C 0.419398630 0.567003010 0.367475310 C3 C 0.690155180 0.910076030 0.480113630 C4 C 0.539870470 0.651913350 0.624621990 C5 C 0.482022030 0.618312530 0.550432590 C6 C 0.710649790 1.067741940 0.563526370 C7 C 0.670675990 0.766660060 0.501972960 C8 C 0.699846210 0.977755740 0.412499800 C9 C 0.480119390 0.602431410 0.446396550 C10 C 0.691240680 0.924764420 0.584017210 C11 C 0.369297190 0.567829860 0.508714940 C12 C 0.536840930 0.620569380 0.417261200 C13 C 0.715191330 0.645025790 0.658110770 C14 C 0.682004810 0.860120470 0.647434220 C15 C 0.658828980 0.676573150 0.471416250 C16 C 0.593343430 0.653368630 0.489563010 C17 C 0.808461060 0.553391540 0.724541580 C18 C 0.594596910 0.669014760 0.593788080 C19 C 0.761645360 0.607803180 0.742907880 C20 C 0.671883450 0.782243610 0.606189040 C21 C 0.856942190 0.480000020 0.600841090 C22 C 0.679702350 0.829828150 0.440193480 C23 C 0.759734560 0.576238450 0.536145910 C24 C 0.714006160 0.629365370 0.553921840 C25 C 0.807823300 0.537262250 0.621180130 C26 C 0.901890930 0.461898410 0.792781580 C27 C 0.710174690 1.057793720 0.463073090 C28 C 0.364182820 0.551093130 0.407515360 C29 C 0.904001910 0.443731230 0.695434560 N1 N 0.701535590 1.003801530 0.623084240 N2 N 0.426120190 0.600417490 0.578868380 N3 N 0.855848390 0.514951610 0.808069220 H1 H 0.662003440 0.717403920 0.743618890 H2 H 0.702294300 1.014171500 0.697451980 H3 H 0.540823890 0.663940690 0.704714610 H4 H 0.427590960 0.611834980 0.653349360 H5 H 0.533780000 0.607637810 0.336580900 H6 H 0.682933750 0.872107080 0.727524080 H7 H 0.657891390 0.664534540 0.391134340 H8 H 0.762567640 0.619836260 0.822984000 H9 H 0.679144120 0.820543140 0.359919220 H10 H 0.760566710 0.562534070 0.457541640 H11 H 0.856213580 0.526583240 0.881961880 H12 H 0.941049290 0.401506990 0.685922360 H13 H 0.318536980 0.525317590 0.353897850 H14 H 0.717528270 1.109610110 0.417971900 H15 H 0.328821130 0.556419010 0.539879900 H16 H 0.718246940 1.126717370 0.602414150 H17 H 0.936429000 0.435563280 0.863956980 O1 O 0.699051440 0.966198200 0.321707980 O2 O 0.857215500 0.465155210 0.511308260 O3 O 0.416748070 0.552738220 0.276383200 #END data_TH1_01876 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,1/2+y,1/2-z 4 1/2-x,-y,1/2+z _cell_length_a 29.5964 _cell_length_b 8.9016 _cell_length_c 11.2995 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.627262650 0.054481700 0.980925650 C2 C 0.570992480 0.639539920 0.809832260 C3 C 0.560087780 0.050833640 1.319719640 C4 C 0.592072210 0.216743780 0.814495310 C5 C 0.578815710 0.360844110 0.776041920 C6 C 0.506238160 -0.190182280 1.389816660 C7 C 0.608144770 0.166333770 1.172854300 C8 C 0.537955540 0.057138380 1.437758940 C9 C 0.584837870 0.487025750 0.849429610 C10 C 0.554160260 -0.073653310 1.244506330 C11 C 0.546432200 0.518670330 0.625561780 C12 C 0.604308750 0.467505760 0.962001140 C13 C 0.676729670 0.080362380 1.013705390 C14 C 0.575315720 -0.078446180 1.132765330 C15 C 0.638755790 0.285885750 1.118271790 C16 C 0.617265610 0.326947870 0.999681130 C17 C 0.756646870 0.033827770 1.015888310 C18 C 0.611032360 0.201167940 0.925106600 C19 C 0.712888200 -0.005419850 0.977437730 C20 C 0.601915010 0.040646830 1.098181560 C21 C 0.809343420 0.201211980 1.131322610 C22 C 0.587471900 0.170814060 1.281886840 C23 C 0.725733490 0.244217610 1.125764990 C24 C 0.683000420 0.206074830 1.088329850 C25 C 0.763356720 0.158739360 1.090207810 C26 C 0.836572770 -0.014858940 1.016866560 C27 C 0.510538870 -0.073943190 1.466339020 C28 C 0.551276890 0.644539730 0.691702520 C29 C 0.845350960 0.103767800 1.088321650 N1 N 0.527190610 -0.191555870 1.281978450 N2 N 0.559635400 0.380396080 0.665317150 N3 N 0.793735650 -0.050091150 0.981050070 H1 H 0.622442790 -0.042522640 0.923352620 H2 H 0.522996670 -0.280518130 1.228018840 H3 H 0.587276030 0.120089620 0.757177720 H4 H 0.555355750 0.289952120 0.612956050 H5 H 0.608482610 0.566870490 1.016372400 H6 H 0.570524370 -0.175046430 1.075388480 H7 H 0.643564920 0.382742120 1.175761080 H8 H 0.708075250 -0.102042490 0.920096840 H9 H 0.591358490 0.264993760 1.341844520 H10 H 0.732027580 0.339681530 1.182997980 H11 H 0.788856030 -0.139423920 0.927871430 H12 H 0.879618480 0.128731480 1.115133560 H13 H 0.540495190 0.752340440 0.657759070 H14 H 0.493526860 -0.076184630 1.551032370 H15 H 0.531869090 0.520178140 0.537625480 H16 H 0.486021290 -0.288491990 1.409496260 H17 H 0.862876700 -0.088493890 0.984040840 O1 O 0.542696730 0.164691810 1.504599470 O2 O 0.815891140 0.309682140 1.196167190 O3 O 0.575948010 0.750940190 0.872527360 #END data_TH1_01877 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,-z _cell_length_a 19.1978 _cell_length_b 10.0493 _cell_length_c 16.3909 _cell_angle_alpha 90.0 _cell_angle_beta 76.7921 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.064269160 0.645099860 0.676408850 C2 C -0.243468760 0.718409630 0.764889030 C3 C 0.113515210 0.728841230 0.915174740 C4 C -0.062351530 0.555357280 0.677223410 C5 C -0.136870940 0.576817220 0.699756960 C6 C 0.196503910 0.555591100 0.986158050 C7 C 0.057646570 0.782890400 0.801445660 C8 C 0.128384640 0.764049820 0.997665310 C9 C -0.164982460 0.694670620 0.740825570 C10 C 0.140544240 0.610853220 0.873431540 C11 C -0.256093480 0.500016560 0.702866720 C12 C -0.117644150 0.791096810 0.759177620 C13 C 0.090351920 0.769683280 0.625071380 C14 C 0.126116980 0.578471770 0.795224770 C15 C 0.013670200 0.863775060 0.752282320 C16 C -0.044898200 0.770319660 0.737235160 C17 C 0.154718080 0.896634360 0.507749310 C18 C -0.017366900 0.651533860 0.696009110 C19 C 0.135745820 0.772636190 0.546774540 C20 C 0.085118000 0.664095320 0.760185780 C21 C 0.147367410 1.147069120 0.507542250 C22 C 0.071785050 0.814335760 0.877771000 C23 C 0.081453470 1.009468260 0.628070930 C24 C 0.062881360 0.888536830 0.666256900 C25 C 0.127737430 1.015724570 0.548076460 C26 C 0.219638810 1.021811140 0.389591310 C27 C 0.172161060 0.667375080 1.029560830 C28 C -0.286586050 0.611042490 0.742424260 C29 C 0.195601980 1.139912340 0.424904370 N1 N 0.181592470 0.526911060 0.910397480 N2 N -0.183588950 0.482090230 0.681796470 N3 N 0.200261660 0.903101730 0.429032140 H1 H 0.085479700 0.553429280 0.644606490 H2 H 0.200878920 0.442541030 0.880417650 H3 H -0.041201940 0.464058800 0.645547520 H4 H -0.163357160 0.397833850 0.652411590 H5 H -0.140970600 0.880729270 0.790843950 H6 H 0.147232860 0.487171620 0.763524370 H7 H -0.007508870 0.955302060 0.784042660 H8 H 0.156867460 0.681307420 0.515116570 H9 H 0.051772050 0.904384840 0.911498420 H10 H 0.061604850 1.102914210 0.657448620 H11 H 0.219504420 0.817764960 0.400292640 H12 H 0.211915810 1.232171780 0.392105300 H13 H -0.344136410 0.622284180 0.758266680 H14 H 0.184875650 0.687257830 1.089365660 H15 H -0.287246280 0.419228340 0.685670260 H16 H 0.229086620 0.482638160 1.008843470 H17 H 0.255490210 1.014518450 0.328267650 O1 O 0.105287850 0.866435870 1.035058930 O2 O 0.124424940 1.252011500 0.541686110 O3 O -0.269023350 0.820488320 0.800751490 #END data_TH1_01878 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,+y,1/2-z 4 1/2-x,1/2-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,-y,1/2+z 8 1/2+x,1/2+y,1/2-z _cell_length_a 10.3517 _cell_length_b 21.7272 _cell_length_c 28.7643 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.214084950 0.787899020 0.486049090 C2 C 0.565088330 0.866362970 0.631589460 C3 C 0.485728060 0.760766310 0.374179190 C4 C 0.298893340 0.776014130 0.570280640 C5 C 0.385742140 0.796378560 0.604768400 C6 C 0.490024930 0.651971270 0.322840140 C7 C 0.392594260 0.821445590 0.436042350 C8 C 0.581983900 0.754578790 0.336090150 C9 C 0.473059960 0.844494220 0.595494470 C10 C 0.398364620 0.712974620 0.384312590 C11 C 0.469494870 0.788011130 0.682497480 C12 C 0.472605460 0.872099920 0.551238320 C13 C 0.146178640 0.847739250 0.472621560 C14 C 0.307481940 0.719345420 0.420506250 C15 C 0.374518000 0.876913610 0.468024380 C16 C 0.387913780 0.852282690 0.517535220 C17 C -0.032565620 0.914982610 0.456744350 C18 C 0.300717380 0.803922030 0.527302960 C19 C 0.014702020 0.856593130 0.469718140 C20 C 0.305399450 0.773101270 0.445856750 C21 C 0.004418280 1.025327300 0.433180110 C22 C 0.481226850 0.815147330 0.400702660 C23 C 0.186979650 0.953083630 0.450168270 C24 C 0.233287370 0.896125220 0.462823020 C25 C 0.053133430 0.963556000 0.446895740 C26 C -0.212994840 0.981521530 0.440996560 C27 C 0.576655510 0.696123940 0.311308100 C28 C 0.555851130 0.834010100 0.675851410 C29 C -0.135892390 1.030142570 0.431071860 N1 N 0.403028450 0.659511260 0.358151780 N2 N 0.386434430 0.769290240 0.648349470 N3 N -0.164234310 0.925423070 0.453490140 H1 H 0.146836320 0.750582560 0.493604420 H2 H 0.340425460 0.625374500 0.365462370 H3 H 0.231895510 0.738844280 0.577791320 H4 H 0.323878070 0.734867560 0.654908100 H5 H 0.541016290 0.909017180 0.545196750 H6 H 0.240478630 0.682187530 0.428044500 H7 H 0.441672320 0.914170280 0.460479500 H8 H -0.052256260 0.819412200 0.477243110 H9 H 0.549773150 0.851075730 0.392030930 H10 H 0.250402970 0.991414730 0.442360870 H11 H -0.225378610 0.890601290 0.460552180 H12 H -0.177409990 1.073947000 0.421285650 H13 H 0.620300800 0.847768310 0.703561520 H14 H 0.644271560 0.688771950 0.283186130 H15 H 0.461208730 0.763454310 0.715133460 H16 H 0.484616470 0.608263680 0.304831170 H17 H -0.317410470 0.984222090 0.439619360 O1 O 0.658986670 0.795714530 0.326725560 O2 O 0.077572240 1.068259360 0.424440680 O3 O 0.641987950 0.908233440 0.624176370 #END data_TH1_01879 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 +z,+x,+y 3 +y,+z,+x 4 -x,-y,-z 5 -z,-x,-y 6 -y,-z,-x _cell_length_a 17.9869 _cell_length_b 17.9869 _cell_length_c 17.9869 _cell_angle_alpha 99.9407 _cell_angle_beta 99.9407 _cell_angle_gamma 99.9407 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.761042280 0.121292340 0.365073530 C2 C 1.064798980 0.144626570 0.551087380 C3 C 0.620572950 0.066742950 0.527854000 C4 C 0.901027490 0.198595560 0.420031040 C5 C 0.974116300 0.202152560 0.465747680 C6 C 0.507902210 0.149041730 0.559700160 C7 C 0.721108580 0.046023470 0.458166680 C8 C 0.574266250 0.044771670 0.584608640 C9 C 0.987959140 0.141522130 0.502738020 C10 C 0.608157040 0.127665110 0.490768550 C11 C 1.104938750 0.270593170 0.518924660 C12 C 0.927759740 0.077120630 0.493502100 C13 C 0.748345460 0.044325620 0.308301020 C14 C 0.652400560 0.147995840 0.437038950 C15 C 0.785136080 0.008465190 0.432839280 C16 C 0.856387460 0.073551180 0.448907340 C17 C 0.717199210 -0.042833740 0.184864270 C18 C 0.843253620 0.134830020 0.412069990 C19 C 0.726486700 0.032156360 0.229203210 C20 C 0.708052420 0.107319540 0.421326880 C21 C 0.720431200 -0.183737450 0.174612120 C22 C 0.677868730 0.026259090 0.510588960 C23 C 0.752337410 -0.090156380 0.301711630 C24 C 0.761425980 -0.017004890 0.345079370 C25 C 0.730044570 -0.104412240 0.220767930 C26 C 0.685778300 -0.129110520 0.060649160 C27 C 0.516909850 0.091113740 0.597349120 C28 C 1.122057310 0.214318490 0.556022860 C29 C 0.697206520 -0.190805980 0.091534030 N1 N 0.551732820 0.167401500 0.507878830 N2 N 1.033464640 0.265464490 0.474957980 N3 N 0.695257730 -0.057038550 0.105197460 H1 H 0.750941440 0.168590750 0.336669410 H2 H 0.542946100 0.210972040 0.481274400 H3 H 0.890941080 0.245696730 0.391730310 H4 H 1.023429780 0.308782570 0.448441360 H5 H 0.940263560 0.031418180 0.522735650 H6 H 0.642359790 0.195104610 0.408732380 H7 H 0.795220210 -0.038758670 0.461205670 H8 H 0.716425080 0.079280790 0.200928990 H9 H 0.686006040 -0.020338970 0.540110480 H10 H 0.761776430 -0.138780230 0.327596220 H11 H 0.686096310 -0.012892060 0.079628750 H12 H 0.689230850 -0.247108980 0.054743870 H13 H 1.179161880 0.220076160 0.590387360 H14 H 0.481331720 0.077993000 0.638029150 H15 H 1.146714800 0.322761080 0.521903320 H16 H 0.465606590 0.184087170 0.568411300 H17 H 0.668519370 -0.133240810 -0.000921100 O1 O 0.584232160 -0.008152690 0.617563470 O2 O 0.731334830 -0.238192340 0.204836440 O3 O 1.078004620 0.092365570 0.583826720 #END data_TH1_01880 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 13.7228 _cell_length_b 21.4594 _cell_length_c 13.0616 _cell_angle_alpha 90.0 _cell_angle_beta 47.8844 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.235597080 0.194599990 0.177980690 C2 C 0.320673580 -0.015144370 -0.153992560 C3 C 0.207814810 0.097569100 0.485989760 C4 C 0.371982440 0.142850180 -0.062300850 C5 C 0.389451120 0.090988360 -0.139476940 C6 C 0.356245100 0.133912730 0.550521050 C7 C 0.146768460 0.112876800 0.352083250 C8 C 0.193244080 0.061991660 0.593289550 C9 C 0.303238130 0.039802510 -0.073685730 C10 C 0.294401280 0.148529280 0.418024370 C11 C 0.511375900 0.040017390 -0.359017870 C12 C 0.199086820 0.041035190 0.070512160 C13 C 0.093302270 0.212630060 0.255797890 C14 C 0.307419570 0.181938000 0.316454030 C15 C 0.074886890 0.100577990 0.302069040 C16 C 0.181889500 0.091611460 0.146003250 C17 C -0.086591410 0.280242490 0.340046920 C18 C 0.269166170 0.142713320 0.078655310 C19 C 0.048567400 0.271425420 0.263473500 C20 C 0.234068540 0.163964880 0.284616600 C21 C -0.317381960 0.238521110 0.488747750 C22 C 0.134185860 0.080325600 0.451194630 C23 C -0.125956720 0.170259970 0.397929230 C24 C 0.005925220 0.161567700 0.323245990 C25 C -0.174646380 0.229789690 0.407698080 C26 C -0.265305970 0.348792870 0.423329070 C27 C 0.274830550 0.084512350 0.619705830 C28 C 0.432073090 -0.010660200 -0.302190330 C29 C -0.355141280 0.302303160 0.490774760 N1 N 0.366733470 0.165387800 0.452482870 N2 N 0.491875780 0.089636320 -0.281391900 N3 N -0.134793360 0.338773770 0.349855940 H1 H 0.302969940 0.234012270 0.125963740 H2 H 0.428627550 0.201866700 0.403722710 H3 H 0.439070660 0.182116600 -0.114072180 H4 H 0.553449060 0.126310210 -0.328251370 H5 H 0.134451320 0.000908610 0.118056050 H6 H 0.374516040 0.221198610 0.264613920 H7 H 0.007622560 0.061222970 0.354007970 H8 H 0.115700770 0.310673890 0.211656080 H9 H 0.068401740 0.040890850 0.505393580 H10 H -0.196268670 0.132390130 0.451192940 H11 H -0.071611250 0.374807780 0.301368270 H12 H -0.457728750 0.311718860 0.548050300 H13 H 0.450078420 -0.049186480 -0.366385530 H14 H 0.268734390 0.060569430 0.696709500 H15 H 0.594577600 0.044188610 -0.468880750 H16 H 0.417589000 0.151310400 0.568737820 H17 H -0.291500220 0.396454700 0.423654540 O1 O 0.118305900 0.017416820 0.653685260 O2 O -0.395733200 0.195128820 0.548502180 O3 O 0.246585190 -0.060231580 -0.098534090 #END data_TH1_01881 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 78.2682 _cell_length_b 11.3501 _cell_length_c 12.2784 _cell_angle_alpha 90.0 _cell_angle_beta 28.5653 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.380526750 0.830209510 0.272264000 C2 C 0.343537490 0.683857520 0.917622350 C3 C 0.421761150 1.177646910 0.108421870 C4 C 0.384517290 0.674694540 0.403801070 C5 C 0.374967890 0.642210020 0.564214190 C6 C 0.487964470 1.250257750 -0.341698580 C7 C 0.376545090 1.026691640 0.376782650 C8 C 0.434300910 1.298672750 0.064491430 C9 C 0.353778930 0.717175640 0.747394460 C10 C 0.442686960 1.100894070 -0.072279500 C11 C 0.377504920 0.501963670 0.696626180 C12 C 0.342212480 0.825280380 0.768488010 C13 C 0.344079140 0.855236010 0.425299150 C14 C 0.430528390 0.986320930 -0.028635960 C15 C 0.341341270 0.970356220 0.609285910 C16 C 0.351507910 0.857132720 0.612082000 C17 C 0.297235040 0.843088710 0.554372140 C18 C 0.372797180 0.781033090 0.428926900 C19 C 0.331705880 0.811163070 0.397123440 C20 C 0.397821030 0.950496170 0.193759540 C21 C 0.239352990 0.953118000 0.904403060 C22 C 0.388454470 1.138487860 0.333862650 C23 C 0.289135640 0.962436820 0.761769870 C24 C 0.322773270 0.931377390 0.608454130 C25 C 0.275746140 0.918835300 0.737507130 C26 C 0.250678110 0.829691160 0.680587720 C27 C 0.469173140 1.328377610 -0.175889750 C28 C 0.357214280 0.569919060 0.876536490 C29 C 0.228669190 0.902098680 0.860267970 N1 N 0.475453190 1.139677310 -0.293957540 N2 N 0.386317890 0.535892110 0.543867700 N3 N 0.283988550 0.800327360 0.530915730 H1 H 0.396954530 0.771462800 0.130980100 H2 H 0.490381890 1.084612010 -0.422992850 H3 H 0.400881090 0.616206130 0.263042500 H4 H 0.401478580 0.482392240 0.412657980 H5 H 0.325939950 0.881011640 0.911360640 H6 H 0.446882640 0.927774190 -0.169311370 H7 H 0.324940760 1.029017950 0.750346210 H8 H 0.348076940 0.752655060 0.256366660 H9 H 0.372985490 1.199687710 0.469156360 H10 H 0.271936540 1.020565140 0.904522670 H11 H 0.299410580 0.746141660 0.399749650 H12 H 0.202461270 0.923682920 0.975690810 H13 H 0.350698650 0.540619320 0.994446400 H14 H 0.479799100 1.415235420 -0.219146780 H15 H 0.387898950 0.417074660 0.663357720 H16 H 0.513908870 1.270736140 -0.521164640 H17 H 0.243207520 0.790957900 0.645068420 O1 O 0.416452770 1.366893200 0.219712990 O2 O 0.220212170 1.019080760 1.065159350 O3 O 0.325092400 0.748019780 1.078469650 #END data_TH1_01882 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 18.4521 _cell_length_b 11.8021 _cell_length_c 29.6303 _cell_angle_alpha 90.0 _cell_angle_beta 71.4808 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.076337500 0.996053920 0.834743370 C2 C 0.012873210 1.221390570 1.017146180 C3 C 0.129222490 1.286343890 0.741510250 C4 C 0.100233920 1.013040490 0.916011850 C5 C 0.083322180 1.069956670 0.959986890 C6 C 0.261954080 1.294965540 0.663337440 C7 C 0.048558850 1.184902080 0.809845040 C8 C 0.143790740 1.389089440 0.710884030 C9 C 0.031161870 1.160734980 0.970887300 C10 C 0.181003740 1.195080520 0.731500540 C11 C 0.102632820 1.090881250 1.036092660 C12 C -0.003997600 1.194087140 0.937245630 C13 C -0.003217650 0.961639170 0.834251170 C14 C 0.166604940 1.098057460 0.760781050 C15 C -0.020274670 1.163594880 0.854021480 C16 C 0.012441270 1.138638610 0.894307220 C17 C -0.101129290 0.837279940 0.825834790 C18 C 0.064926060 1.047601300 0.883807940 C19 C -0.025080970 0.854962570 0.824873920 C20 C 0.101024920 1.093841550 0.799394060 C21 C -0.234347600 0.909531310 0.837329190 C22 C 0.062704760 1.279528110 0.781226230 C23 C -0.129942530 1.035210770 0.845647170 C24 C -0.055741660 1.052627670 0.844722680 C25 C -0.154001920 0.927158670 0.836213980 C26 C -0.198311150 0.711253540 0.817224580 C27 C 0.214548320 1.385585270 0.670969070 C28 C 0.053065290 1.178731890 1.048788020 C29 C -0.251957140 0.793958980 0.826947960 N1 N 0.246416510 1.202033860 0.692392030 N2 N 0.117847240 1.037342460 0.993159430 N3 N -0.124968390 0.731040620 0.816561260 H1 H 0.116839620 0.925824870 0.826661290 H2 H 0.283388240 1.136632810 0.685296000 H3 H 0.140575380 0.943085240 0.907946620 H4 H 0.155154220 0.972370870 0.985283900 H5 H -0.043872090 1.264272020 0.946710990 H6 H 0.206931990 1.028083660 0.752744540 H7 H -0.060710830 1.233723720 0.862090000 H8 H 0.015277800 0.785029150 0.816821700 H9 H 0.023986800 1.351194580 0.787966290 H10 H -0.172015930 1.102621930 0.853512060 H11 H -0.087040240 0.666852490 0.809142440 H12 H -0.309513050 0.775630760 0.827197770 H13 H 0.042236500 1.219347000 1.083019880 H14 H 0.228440290 1.457866400 0.647336460 H15 H 0.133008450 1.058016420 1.059123950 H16 H 0.314756440 1.290828940 0.633880050 H17 H -0.210325280 0.624916440 0.809430730 O1 O 0.099353660 1.469554740 0.719025090 O2 O -0.281295420 0.986812320 0.846290250 O3 O -0.032423470 1.300754600 1.027309420 #END data_TH1_01883 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,1/2+y,1/2-z 4 1/2-x,-y,1/2+z _cell_length_a 10.7637 _cell_length_b 35.349 _cell_length_c 10.6011 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.879741320 0.393123960 0.445747800 C2 C 1.342656510 0.463036630 0.290783750 C3 C 0.827910480 0.447913310 0.805522350 C4 C 1.006686540 0.428924360 0.275979950 C5 C 1.120745880 0.445638680 0.241741260 C6 C 0.604051620 0.482811100 0.868267920 C7 C 0.951433430 0.412995310 0.655105900 C8 C 0.816577890 0.466249250 0.931240310 C9 C 1.221922390 0.445501490 0.325847990 C10 C 0.728264040 0.448042390 0.719553640 C11 C 1.244345200 0.478914100 0.088763000 C12 C 1.207773590 0.428426550 0.444896890 C13 C 0.920228060 0.353179820 0.482291210 C14 C 0.740038450 0.430562360 0.600601010 C15 C 1.065319680 0.392495960 0.602932740 C16 C 1.096519380 0.412101110 0.478477080 C17 C 0.916578530 0.285255750 0.483125950 C18 C 0.995649320 0.412430860 0.393124400 C19 C 0.867983910 0.319962720 0.439967430 C20 C 0.850646480 0.413325990 0.569653140 C21 C 1.068988450 0.248071080 0.614336170 C22 C 0.939771260 0.430068850 0.771165740 C23 C 1.068367880 0.318915700 0.609710850 C24 C 1.021056310 0.352816310 0.567694150 C25 C 1.016960800 0.284498120 0.568170470 C26 C 0.911248630 0.217241800 0.482577220 C27 C 0.696194460 0.483699660 0.955226080 C28 C 1.345185940 0.479751420 0.165132420 C29 C 1.007565200 0.214531170 0.564295160 N1 N 0.618297430 0.465626710 0.753628170 N2 N 1.134937340 0.462471250 0.124661740 N3 N 0.866170550 0.251340290 0.442419530 H1 H 0.801946060 0.393388810 0.379858500 H2 H 0.547117420 0.465684560 0.691969310 H3 H 0.929172060 0.429182980 0.210379240 H4 H 1.062418160 0.462538640 0.064633310 H5 H 1.287403620 0.428794780 0.507484580 H6 H 0.662573470 0.430819240 0.534939800 H7 H 1.142994550 0.392234300 0.668725870 H8 H 0.790489260 0.320236500 0.374343250 H9 H 1.014720870 0.430460020 0.839451210 H10 H 1.145562020 0.317371640 0.675178630 H11 H 0.794347110 0.251949130 0.381568210 H12 H 1.041107480 0.187130470 0.594309770 H13 H 1.430445050 0.492979640 0.134002000 H14 H 0.682058890 0.497525100 1.045099580 H15 H 1.244471420 0.491175680 -0.004875890 H16 H 0.514017340 0.495616350 0.884392250 H17 H 0.864462710 0.192646430 0.444402310 O1 O 0.902396810 0.466448600 1.007489160 O2 O 1.156450500 0.246816360 0.688520190 O3 O 1.431948460 0.463217990 0.362804490 #END data_TH1_01884 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 +z,+x,+y 3 +y,+z,+x 4 -x,-y,-z 5 -z,-x,-y 6 -y,-z,-x _cell_length_a 16.7662 _cell_length_b 16.7662 _cell_length_c 16.7662 _cell_angle_alpha 78.9182 _cell_angle_beta 78.9182 _cell_angle_gamma 78.9182 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.362246890 0.962833320 0.749153970 C2 C 0.376320210 0.622874930 0.713597580 C3 C 0.616393870 0.989341760 0.660180560 C4 C 0.304299670 0.854877570 0.694662210 C5 C 0.309685200 0.771568700 0.687280670 C6 C 0.659576440 1.120331970 0.539724960 C7 C 0.510683480 0.918341950 0.747125350 C8 C 0.705229750 0.994621670 0.632420840 C9 C 0.370050200 0.710921110 0.720990240 C10 C 0.555073720 1.048907600 0.626704730 C11 C 0.259268750 0.667870390 0.638499550 C12 C 0.425130610 0.734542400 0.762268320 C13 C 0.354888950 0.957736790 0.842174040 C14 C 0.471018360 1.043296410 0.653497740 C15 C 0.474388590 0.851928510 0.812000090 C16 C 0.419968160 0.815822780 0.769529280 C17 C 0.298422590 0.992517430 0.976298090 C18 C 0.359054630 0.876114490 0.735400420 C19 C 0.296645340 1.004982860 0.891016980 C20 C 0.449719850 0.978574300 0.713006540 C21 C 0.361233580 0.919030420 1.100972730 C22 C 0.592692170 0.923920020 0.720902690 C23 C 0.417437230 0.885406830 0.959611790 C24 C 0.415799910 0.897490790 0.876363980 C25 C 0.358745940 0.932727640 1.011124970 C26 C 0.240884850 1.028350020 1.110046680 C27 C 0.721555230 1.065169850 0.569363130 C28 C 0.315811230 0.606561120 0.669476130 C29 C 0.297182570 0.971933880 1.147415650 N1 N 0.578587240 1.113217500 0.566954840 N2 N 0.255578040 0.748140700 0.646676060 N3 N 0.240748850 1.038999520 1.027143970 H1 H 0.315239910 1.009324510 0.722805740 H2 H 0.534607910 1.155769980 0.543087580 H3 H 0.257488130 0.901206190 0.668424230 H4 H 0.212437170 0.791638850 0.622599440 H5 H 0.470892350 0.686390450 0.787521230 H6 H 0.424174530 1.089590740 0.627270270 H7 H 0.521328590 0.805508240 0.838302550 H8 H 0.249834520 1.051290230 0.864751760 H9 H 0.641375310 0.879078110 0.745444580 H10 H 0.463065720 0.839890410 0.988310530 H11 H 0.197641930 1.081747140 1.002092550 H12 H 0.295673490 0.964983820 1.213145680 H13 H 0.317157030 0.543641940 0.661990320 H14 H 0.785034980 1.072491260 0.546559510 H15 H 0.213831340 0.656939250 0.605559140 H16 H 0.670502710 1.173114920 0.492886090 H17 H 0.192855370 1.068189460 1.143525180 O1 O 0.759613000 0.943291550 0.660837420 O2 O 0.413348250 0.867224260 1.132506460 O3 O 0.428534780 0.569089120 0.742543710 #END data_TH1_01885 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 18.1666 _cell_length_b 23.956 _cell_length_c 15.2593 _cell_angle_alpha 90.0 _cell_angle_beta 60.1132 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.257978780 0.914213230 0.137133910 C2 C 0.111049630 0.980476780 0.556897020 C3 C 0.163501210 0.745525670 0.176547480 C4 C 0.170242650 0.985306610 0.279451370 C5 C 0.135502490 0.999993160 0.382040560 C6 C 0.080862570 0.706747120 0.075943230 C7 C 0.234360720 0.820488150 0.211034700 C8 C 0.132596740 0.686877310 0.193697210 C9 C 0.147376130 0.965420060 0.448561150 C10 C 0.151562240 0.780952150 0.111085050 C11 C 0.054608250 1.064087090 0.518015490 C12 C 0.194486410 0.915862150 0.411291210 C13 C 0.351613890 0.906127570 0.104391340 C14 C 0.181142520 0.836491430 0.095374350 C15 C 0.280834170 0.849585760 0.258529790 C16 C 0.228436600 0.901460170 0.311188500 C17 C 0.502462950 0.917625040 0.000923410 C18 C 0.216046410 0.936553100 0.245185580 C19 C 0.419549620 0.929349530 0.020530160 C20 C 0.221963980 0.855626730 0.145091290 C21 C 0.602897320 0.870068260 0.046063580 C22 C 0.205450460 0.766292260 0.226273390 C23 C 0.445049790 0.859622970 0.151062260 C24 C 0.364081340 0.871017560 0.170314850 C25 C 0.515756310 0.882731440 0.065966560 C26 C 0.653320770 0.929707030 -0.103786640 C27 C 0.090277810 0.670536270 0.137829030 C28 C 0.063663070 1.032730030 0.585909050 C29 C 0.670493730 0.896523870 -0.044329360 N1 N 0.110254610 0.760398310 0.062257830 N2 N 0.089095100 1.048730510 0.418940540 N3 N 0.572168130 0.940302040 -0.082766930 H1 H 0.248394420 0.941303610 0.086246530 H2 H 0.101782110 0.785819740 0.015450120 H3 H 0.160708800 1.012277880 0.228738820 H4 H 0.080674440 1.073404270 0.371210300 H5 H 0.202475800 0.890151020 0.464424020 H6 H 0.171609850 0.863490670 0.044693820 H7 H 0.290397990 0.822534280 0.309342440 H8 H 0.409981050 0.956328880 -0.030146000 H9 H 0.213644090 0.737970120 0.276166470 H10 H 0.457414660 0.832928830 0.199649820 H11 H 0.562508240 0.965257540 -0.129206000 H12 H 0.735397240 0.888938330 -0.062988080 H13 H 0.035606620 1.046008690 0.663794040 H14 H 0.066313990 0.628345760 0.147078350 H15 H 0.019646640 1.103021800 0.538158090 H16 H 0.049609180 0.695365160 0.033829530 H17 H 0.702688530 0.949716580 -0.171222330 O1 O 0.142371050 0.655342620 0.250494240 O2 O 0.615808130 0.839732860 0.101849320 O3 O 0.120674560 0.950879780 0.616096580 #END data_TH1_01886 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 27.8787 _cell_length_b 14.1143 _cell_length_c 22.7556 _cell_angle_alpha 90.0 _cell_angle_beta 39.4938 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.341469270 0.750715120 0.220636440 C2 C 0.478269500 1.096538540 0.178371960 C3 C 0.326345030 0.592472050 0.396692250 C4 C 0.340462760 0.933851210 0.228665590 C5 C 0.375359640 1.016327780 0.217651300 C6 C 0.191829190 0.507495640 0.559112850 C7 C 0.395192030 0.685840970 0.260643830 C8 C 0.325231020 0.538976330 0.454035680 C9 C 0.440970600 1.010056500 0.190219470 C10 C 0.261178120 0.600365890 0.423324990 C11 C 0.378080440 1.186123160 0.223628020 C12 C 0.471391060 0.920173610 0.173883370 C13 C 0.406672000 0.702754240 0.126731070 C14 C 0.262884300 0.651256300 0.368408510 C15 C 0.462691290 0.737194280 0.169880990 C16 C 0.437406240 0.839600070 0.184602230 C17 C 0.470445950 0.626156190 -0.013625640 C18 C 0.371542770 0.846890130 0.212175860 C19 C 0.405064650 0.668779950 0.071537010 C20 C 0.329351530 0.693220100 0.288177080 C21 C 0.605710890 0.573564390 -0.131606340 C22 C 0.393422310 0.636139550 0.314327530 C23 C 0.536316580 0.653764760 0.015964250 C24 C 0.472555970 0.695382830 0.099108280 C25 C 0.536423250 0.618371580 -0.041950080 C26 C 0.533221400 0.549553570 -0.153717560 C27 C 0.252436930 0.497198850 0.537474700 C28 C 0.441216650 1.185046760 0.197436150 C29 C 0.598458800 0.539838120 -0.185021830 N1 N 0.195249140 0.557319190 0.504418290 N2 N 0.345542200 1.104877670 0.233699340 N3 N 0.470715960 0.591252840 -0.070759420 H1 H 0.290651520 0.756383050 0.241917060 H2 H 0.148687820 0.563057280 0.523341450 H3 H 0.289842480 0.939464950 0.249864420 H4 H 0.298590010 1.109197890 0.253327090 H5 H 0.521932940 0.917746230 0.152859650 H6 H 0.212279780 0.656921040 0.389578340 H7 H 0.513428750 0.731535010 0.148639790 H8 H 0.354435540 0.674431140 0.092757440 H9 H 0.442608030 0.628745560 0.295744530 H10 H 0.587991780 0.646683540 -0.007816220 H11 H 0.423444580 0.596897240 -0.050354200 H12 H 0.646946700 0.506506200 -0.250968670 H13 H 0.465615620 1.250551390 0.190079270 H14 H 0.247930830 0.457350130 0.582179870 H15 H 0.349775490 1.251169890 0.238073920 H16 H 0.137302910 0.476978320 0.620788180 H17 H 0.526769870 0.524943450 -0.192423880 O1 O 0.381446380 0.531303740 0.432008910 O2 O 0.663784330 0.566080800 -0.157516260 O3 O 0.535492080 1.092550330 0.154532040 #END data_TH1_01887 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 +x,-y,1/2+z 3 1/2+x,1/2+y,+z 4 1/2+x,1/2-y,1/2+z _cell_length_a 17.919 _cell_length_b 11.9883 _cell_length_c 20.6287 _cell_angle_alpha 90.0 _cell_angle_beta 36.4138 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.396374250 1.300279490 0.057131180 C2 C 0.013416760 1.155233990 0.143341370 C3 C 0.160734280 1.408134160 0.380086960 C4 C 0.308585010 1.147715140 0.041997440 C5 C 0.213685330 1.115464640 0.064447940 C6 C 0.202439680 1.335037320 0.477395000 C7 C 0.219983490 1.406609420 0.225641280 C8 C 0.075801370 1.448741760 0.491625230 C9 C 0.114022170 1.188321090 0.119225310 C10 C 0.260213040 1.334422100 0.324299670 C11 C 0.126483190 0.977780570 0.053523660 C12 C 0.110258810 1.294064060 0.151410780 C13 C 0.441549710 1.409960500 -0.004089280 C14 C 0.340184650 1.296462990 0.218548680 C15 C 0.213166920 1.436488150 0.158502300 C16 C 0.202795830 1.325680500 0.129572150 C17 C 0.590429140 1.543806110 -0.148258530 C18 C 0.302366970 1.251720920 0.074496910 C19 C 0.564537630 1.438721220 -0.102514870 C20 C 0.319541180 1.332601290 0.170514730 C21 C 0.518380000 1.729359580 -0.141745370 C22 C 0.142027950 1.443574720 0.328849650 C23 C 0.367504100 1.586536090 0.006169780 C24 C 0.342057340 1.484010140 0.050940950 C25 C 0.492224580 1.618321250 -0.094301980 C26 C 0.741157530 1.676632000 -0.293525750 C27 C 0.105153310 1.405899540 0.535471760 C28 C 0.028161200 1.043786500 0.105846220 C29 C 0.651171010 1.752117530 -0.245904020 N1 N 0.278386440 1.299687030 0.374933320 N2 N 0.217122470 1.011445800 0.032896790 N3 N 0.713075230 1.575319360 -0.247116780 H1 H 0.473170720 1.243179170 0.014641300 H2 H 0.349625140 1.246943840 0.334864800 H3 H 0.385094510 1.090863220 -0.000320760 H4 H 0.288516960 0.959447110 -0.006282160 H5 H 0.032297750 1.348198300 0.193433950 H6 H 0.416691520 1.239586180 0.176194500 H7 H 0.136480840 1.493498250 0.200935720 H8 H 0.641011460 1.381828500 -0.144813310 H9 H 0.064634240 1.500331240 0.373959290 H10 H 0.294035210 1.645778530 0.045657870 H11 H 0.783197010 1.521870850 -0.285581900 H12 H 0.676397300 1.831589780 -0.284671780 H13 H -0.042050070 1.014750900 0.120964120 H14 H 0.046750110 1.432336610 0.616371490 H15 H 0.139018940 0.894768020 0.025061450 H16 H 0.225681880 1.302340680 0.508607930 H17 H 0.840270130 1.692051350 -0.370873230 O1 O -0.011468120 1.513000870 0.541618540 O2 O 0.434065480 1.795510970 -0.095948100 O3 O -0.074271520 1.217549130 0.191042240 #END data_TH1_01888 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 8.226 _cell_length_b 35.0068 _cell_length_c 16.2599 _cell_angle_alpha 90.0 _cell_angle_beta 142.2235 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.775631530 0.889758890 0.541722510 C2 C -0.017318190 0.849422140 -0.018840680 C3 C 1.318026180 0.953575770 0.606118360 C4 C 0.282170200 0.887642130 0.300095370 C5 C 0.095335090 0.877428980 0.164692190 C6 C 1.494378380 1.026055670 0.721945710 C7 C 1.052483430 0.897810030 0.529593140 C8 C 1.505004160 0.973932120 0.625341030 C9 C 0.177886530 0.860318390 0.123665250 C10 C 1.231045190 0.970325200 0.645269350 C11 C -0.358487160 0.874523920 -0.062121030 C12 C 0.450036590 0.853514940 0.219758250 C13 C 0.921290170 0.852026090 0.613743990 C14 C 1.053747080 0.950758700 0.626583820 C15 C 0.933359200 0.858173200 0.468474640 C16 C 0.632669950 0.863465400 0.351954210 C17 C 1.108201140 0.800013880 0.765405490 C18 C 0.547122370 0.880627250 0.391827160 C19 C 0.970281710 0.835046300 0.708204250 C20 C 0.966693430 0.914953370 0.569361590 C21 C 1.340298080 0.745664460 0.786331520 C22 C 1.225541280 0.916948930 0.547913230 C23 C 1.141619030 0.800654760 0.629927070 C24 C 1.007049140 0.834847710 0.573996390 C25 C 1.194681210 0.782604770 0.726707330 C26 C 1.294013530 0.748214680 0.917955440 C27 C 1.585656470 1.011582850 0.686559140 C28 C -0.292383010 0.857993990 -0.108162210 C29 C 1.382545100 0.729973960 0.885212270 N1 N 1.322395390 1.006373810 0.702518200 N2 N -0.172614000 0.884097340 0.069894950 N3 N 1.160729370 0.782186010 0.860680470 H1 H 0.709513140 0.903001080 0.572426170 H2 H 1.259902330 1.018303920 0.730459050 H3 H 0.216396900 0.900834020 0.330720330 H4 H -0.231235340 0.896345460 0.099472660 H5 H 0.507170910 0.840305520 0.184965990 H6 H 0.987834030 0.963937740 0.657151240 H7 H 0.999378290 0.844953850 0.437814730 H8 H 0.904411090 0.848245370 0.738771770 H9 H 1.296234210 0.904842850 0.518864420 H10 H 1.210834770 0.786522660 0.602299250 H11 H 1.098669570 0.794693970 0.888222120 H12 H 1.487423490 0.703125260 0.932321680 H13 H -0.444079210 0.850757290 -0.213223920 H14 H 1.721605160 1.027862840 0.703226930 H15 H -0.561721010 0.881101860 -0.126949560 H16 H 1.552062760 1.053967030 0.767533740 H17 H 1.323523670 0.737000620 0.991166270 O1 O 1.583094100 0.959816950 0.591838040 O2 O 1.417403450 0.730037030 0.753949730 O3 O 0.050713200 0.834487480 -0.056603390 #END data_TH1_01889 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,+z 3 1/4-x,1/4+y,1/4+z 4 1/4+x,1/4-y,1/4+z 5 +x,1/2+y,1/2+z 6 -x,1/2-y,1/2+z 7 1/4-x,3/4+y,3/4+z 8 1/4+x,3/4-y,3/4+z 9 1/2+x,+y,1/2+z 10 1/2-x,-y,1/2+z 11 3/4-x,1/4+y,3/4+z 12 3/4+x,1/4-y,3/4+z 13 1/2+x,1/2+y,+z 14 1/2-x,1/2-y,+z 15 3/4-x,3/4+y,1/4+z 16 3/4+x,3/4-y,1/4+z _cell_length_a 6.9215 _cell_length_b 59.318 _cell_length_c 41.908 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.688038130 0.625372740 0.794675790 C2 C 0.298571670 0.551758600 0.859144050 C3 C 0.406795190 0.681853020 0.839920300 C4 C 0.708673110 0.588013160 0.826477130 C5 C 0.608763050 0.570407240 0.841927080 C6 C 0.618610060 0.717079330 0.866647690 C7 C 0.400694740 0.646207890 0.812076780 C8 C 0.300285380 0.700788260 0.855127760 C9 C 0.405508710 0.570235920 0.842923540 C10 C 0.610044030 0.681591020 0.838936550 C11 C 0.616527680 0.535694490 0.871546990 C12 C 0.302950190 0.587909640 0.828266340 C13 C 0.597180170 0.624944450 0.761461040 C14 C 0.709543960 0.663550400 0.824449570 C15 C 0.312309100 0.625452030 0.796183840 C16 C 0.400219610 0.605107360 0.813177520 C17 C 0.589320010 0.624193980 0.704184240 C18 C 0.604360480 0.605075630 0.812347990 C19 C 0.695462670 0.624553640 0.732896880 C20 C 0.604834500 0.646152790 0.811249110 C21 C 0.272514370 0.623854850 0.674523390 C22 C 0.303825640 0.663830320 0.826225100 C23 C 0.289678000 0.624634730 0.734214370 C24 C 0.393034360 0.624987300 0.762261600 C25 C 0.385991820 0.624231780 0.704647780 C26 C 0.584806980 0.623446440 0.646813200 C27 C 0.423526370 0.718366180 0.868400110 C28 C 0.421415760 0.534517410 0.873367390 C29 C 0.389265540 0.623461300 0.645586400 N1 N 0.710983510 0.699350530 0.852435000 N2 N 0.709301150 0.552994590 0.856378840 N3 N 0.683707930 0.623799340 0.675051720 H1 H 0.845542360 0.625340000 0.794044970 H2 H 0.856407660 0.699128480 0.851703550 H3 H 0.865558310 0.587987410 0.825844080 H4 H 0.854729790 0.553151960 0.855638300 H5 H 0.146594020 0.587288100 0.829455010 H6 H 0.866428960 0.663510560 0.823815680 H7 H 0.155043380 0.625485590 0.796816040 H8 H 0.852349710 0.624522640 0.732276860 H9 H 0.147484000 0.664534530 0.827373280 H10 H 0.133089870 0.624654980 0.733760650 H11 H 0.829202280 0.623773290 0.674776300 H12 H 0.315202780 0.623178590 0.622865180 H13 H 0.352279330 0.520610140 0.885539760 H14 H 0.354712820 0.732615530 0.879805440 H15 H 0.710142800 0.523046010 0.881961920 H16 H 0.712517360 0.729971810 0.876368480 H17 H 0.673953420 0.623156640 0.625574090 O1 O 0.123128590 0.701323390 0.856234710 O2 O 0.095172950 0.623888280 0.674426180 O3 O 0.121404060 0.551309940 0.860280220 #END data_TH1_01890 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 1/2-x,1/2+y,-z 4 -x,-y,+z _cell_length_a 12.2757 _cell_length_b 20.689 _cell_length_c 10.0168 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.703697030 0.570630010 0.196548630 C2 C 0.459580200 0.809614360 0.241973730 C3 C 0.643433060 0.489936240 0.586721850 C4 C 0.559321400 0.649044740 0.100035770 C5 C 0.501562100 0.707529310 0.114607910 C6 C 0.569067720 0.363543170 0.618129640 C7 C 0.698892560 0.576927040 0.440972250 C8 C 0.624416440 0.465285130 0.724209170 C9 C 0.519993520 0.747825860 0.225543340 C10 C 0.624519020 0.450640840 0.474385770 C11 C 0.368408110 0.782626210 0.031209120 C12 C 0.597010130 0.728955200 0.322025950 C13 C 0.821744140 0.593561590 0.205843090 C14 C 0.642843500 0.474516450 0.344470080 C15 C 0.739265380 0.644246210 0.402527940 C16 C 0.653455640 0.671890100 0.307971040 C17 C 1.009286160 0.603829870 0.141044910 C18 C 0.634175560 0.631867990 0.196083800 C19 C 0.904259630 0.578596390 0.117992810 C20 C 0.679582710 0.536958930 0.329011270 C21 C 1.140101370 0.670612410 0.277420810 C22 C 0.680967250 0.553541370 0.567697020 C23 C 0.943687090 0.658149790 0.340072280 C24 C 0.841130910 0.633562520 0.317735700 C25 C 1.029682850 0.643722550 0.252085270 C26 C 1.196779490 0.613443770 0.074329790 C27 C 0.585631930 0.398768110 0.730281890 C28 C 0.382241870 0.823543760 0.135390360 C29 C 1.221847320 0.652062400 0.179102220 N1 N 0.587578920 0.388067840 0.493422250 N2 N 0.425701290 0.726219400 0.019837750 N3 N 1.094076940 0.589709660 0.054635430 H1 H 0.688783060 0.539769080 0.110206000 H2 H 0.574100980 0.360035380 0.412900700 H3 H 0.544488390 0.618289810 0.014049500 H4 H 0.412639220 0.697310150 -0.059454810 H5 H 0.609308130 0.761034420 0.406252300 H6 H 0.627998940 0.443794210 0.258436830 H7 H 0.754150040 0.675058180 0.488745280 H8 H 0.889378470 0.547851610 0.032003550 H9 H 0.694747270 0.582558190 0.656208130 H10 H 0.962039360 0.688991540 0.424615410 H11 H 1.079298640 0.561154750 -0.024752390 H12 H 1.303891620 0.670070540 0.191959040 H13 H 0.335668200 0.867819160 0.141552550 H14 H 0.570228330 0.377989520 0.827545220 H15 H 0.311359370 0.792159460 -0.048902220 H16 H 0.540288160 0.314065710 0.620658640 H17 H 1.256406660 0.599150610 0.000288210 O1 O 0.640398450 0.498796450 0.823418480 O2 O 1.159533080 0.705466630 0.373687690 O3 O 0.474465170 0.845398260 0.338002540 #END data_TH1_01891 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 +x,-y,1/2+z 3 1/2+x,1/2+y,+z 4 1/2+x,1/2-y,1/2+z _cell_length_a 9.3226 _cell_length_b 19.2906 _cell_length_c 22.5308 _cell_angle_alpha 90.0 _cell_angle_beta 93.8337 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.287973360 0.889199100 0.441242680 C2 C 0.294028030 0.600422140 0.369872670 C3 C 0.331028900 0.986928000 0.271142130 C4 C 0.170963230 0.767444720 0.441590980 C5 C 0.176123030 0.697609100 0.423384580 C6 C 0.144472540 1.091791250 0.229734340 C7 C 0.405029960 0.904428970 0.347820850 C8 C 0.352222890 1.018311090 0.212084740 C9 C 0.287459120 0.673948990 0.389324960 C10 C 0.219520840 1.009372350 0.305659000 C11 C 0.073608860 0.583169640 0.421764210 C12 C 0.393868610 0.721005790 0.373618140 C13 C 0.436632890 0.898775350 0.472982420 C14 C 0.200434730 0.979251240 0.361603610 C15 C 0.494893590 0.846774700 0.378308620 C16 C 0.389002250 0.789184430 0.391345950 C17 C 0.609279530 0.931771800 0.551794650 C18 C 0.276612030 0.812272440 0.425540880 C19 C 0.465242960 0.926527130 0.528831990 C20 C 0.292627480 0.927450580 0.382038690 C21 C 0.874599850 0.914289510 0.541979980 C22 C 0.423499550 0.933889600 0.293229470 C23 C 0.689629190 0.880891840 0.461299250 C24 C 0.549114640 0.875735950 0.438814590 C25 C 0.722291050 0.909020680 0.518230930 C26 C 0.780321650 0.965207040 0.631275310 C27 C 0.249452830 1.072625570 0.194348990 C28 C 0.177622270 0.557094010 0.388985390 C29 C 0.893917820 0.944317390 0.601335090 N1 N 0.128687050 1.061575680 0.283804610 N2 N 0.071537120 0.651184370 0.438762350 N3 N 0.641750570 0.959437560 0.607805080 H1 H 0.201229400 0.906983770 0.467622040 H2 H 0.048973390 1.077555540 0.308577520 H3 H 0.084576200 0.785181550 0.467865600 H4 H -0.008031860 0.668227390 0.463131960 H5 H 0.478118300 0.701175570 0.347370900 H6 H 0.114045820 0.996949360 0.387894850 H7 H 0.581499630 0.829017870 0.351965080 H8 H 0.378814900 0.944241410 0.555094650 H9 H 0.508281350 0.917779800 0.265585030 H10 H 0.779043790 0.863854880 0.436582580 H11 H 0.560718390 0.975684860 0.631743120 H12 H 1.002313230 0.949575120 0.621110100 H13 H 0.176288430 0.503035340 0.376230170 H14 H 0.259138620 1.097525010 0.151793660 H15 H -0.013696450 0.551783370 0.436377860 H16 H 0.067158800 1.132026950 0.217313890 H17 H 0.792557750 0.987627490 0.675400190 O1 O 0.448779770 0.999446050 0.181316890 O2 O 0.974642910 0.894762270 0.513399430 O3 O 0.390192480 0.578796840 0.340142760 #END data_TH1_01892 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,+y,1/2-z 4 1/2-x,1/2-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,-y,1/2+z 8 1/2+x,1/2+y,1/2-z _cell_length_a 26.4999 _cell_length_b 18.2207 _cell_length_c 11.4585 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.396513120 0.329400220 0.359589300 C2 C 0.288812680 0.246283840 0.779896370 C3 C 0.413228530 0.116667100 0.198945270 C4 C 0.320638160 0.348503420 0.498777760 C5 C 0.295533380 0.326722380 0.601595740 C6 C 0.385839730 0.092534010 -0.032778440 C7 C 0.420603400 0.199454680 0.362690660 C8 C 0.420036600 0.041931250 0.149243270 C9 C 0.314953870 0.269723890 0.671281390 C10 C 0.393425170 0.174258340 0.131093080 C11 C 0.226111360 0.341240050 0.734787690 C12 C 0.359870700 0.234637280 0.636945070 C13 C 0.449509400 0.345875710 0.405042370 C14 C 0.387139370 0.244915780 0.179120790 C15 C 0.433190830 0.223888730 0.486856670 C16 C 0.384422870 0.255820390 0.536620440 C17 C 0.525595760 0.415314550 0.432705350 C18 C 0.364518260 0.313143410 0.467429390 C19 C 0.476937780 0.408693100 0.384042520 C20 C 0.400676660 0.256807990 0.293598310 C21 C 0.597175270 0.365021060 0.553508320 C22 C 0.426713930 0.130528030 0.315666720 C23 C 0.516958080 0.295131100 0.521628010 C24 C 0.469462330 0.288571390 0.474199040 C25 C 0.545907090 0.358657740 0.501732730 C26 C 0.601465570 0.485787710 0.459249910 C27 C 0.404652270 0.034803570 0.027652310 C28 C 0.242752260 0.286886230 0.805644420 C29 C 0.623197650 0.433391050 0.526361510 N1 N 0.380186460 0.160450790 0.016254560 N2 N 0.251317300 0.361137780 0.635593110 N3 N 0.554174420 0.477764080 0.413266580 H1 H 0.381136600 0.373627940 0.306236720 H2 H 0.366024490 0.201739880 -0.032136470 H3 H 0.305334110 0.392553420 0.445607560 H4 H 0.237487870 0.401905210 0.585596050 H5 H 0.373836410 0.190959830 0.692466570 H6 H 0.371824540 0.288986590 0.126010660 H7 H 0.448541700 0.179723940 0.540124000 H8 H 0.461611850 0.452734940 0.330888930 H9 H 0.441853380 0.085038360 0.365580060 H10 H 0.533667320 0.252509310 0.575133900 H11 H 0.539566620 0.518234960 0.363847460 H12 H 0.660683340 0.441365000 0.561473940 H13 H 0.221958250 0.272416580 0.883536650 H14 H 0.408661810 -0.018265140 -0.013603250 H15 H 0.191987430 0.372013850 0.752492410 H16 H 0.374213060 0.088292310 -0.123153350 H17 H 0.620209730 0.536922840 0.438150530 O1 O 0.437226550 -0.009005840 0.206989830 O2 O 0.615555740 0.316222470 0.613902480 O3 O 0.305132750 0.196692540 0.841804860 #END data_TH1_01893 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,1/2-z 3 -x,1/2+y,-z 4 1/2-x,-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,1/2+z 7 +x,1/2-y,+z 8 1/2+x,+y,1/2-z _cell_length_a 10.4163 _cell_length_b 47.2197 _cell_length_c 14.1786 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.678023530 0.408104020 0.068840690 C2 C 0.132531520 0.407834840 -0.013047510 C3 C 0.696125290 0.338391120 0.265025280 C4 C 0.494465230 0.407819940 -0.054366320 C5 C 0.361107590 0.407757830 -0.071424080 C6 C 0.872663910 0.294547390 0.242427270 C7 C 0.606345660 0.382557470 0.209937040 C8 C 0.696991500 0.315037190 0.335379530 C9 C 0.273374640 0.407896420 0.004073210 C10 C 0.782215100 0.338521570 0.188514150 C11 C 0.185639620 0.407483520 -0.181656540 C12 C 0.320560340 0.408095480 0.097070260 C13 C 0.693140020 0.434041330 0.132272870 C14 C 0.780555160 0.360778280 0.122229340 C15 C 0.517875840 0.408359990 0.209622910 C16 C 0.450684960 0.408155190 0.113852390 C17 C 0.781724180 0.478199530 0.185400720 C18 C 0.537755560 0.408016560 0.037398200 C19 C 0.780219750 0.455677770 0.120113560 C20 C 0.693325370 0.382432480 0.133427420 C21 C 0.696313370 0.502247030 0.331191160 C22 C 0.608108160 0.360817600 0.274565340 C23 C 0.607758930 0.456194260 0.272428840 C24 C 0.606156790 0.434194890 0.208780940 C25 C 0.695622990 0.478609980 0.261893530 C26 C 0.871882160 0.522414680 0.237356080 C27 C 0.792566850 0.293140420 0.317532300 C28 C 0.096207730 0.407609560 -0.112313540 C29 C 0.791763220 0.524097740 0.312385150 N1 N 0.868720190 0.316422150 0.179309320 N2 N 0.314388090 0.407555250 -0.162866470 N3 N 0.868092080 0.500286590 0.175219080 H1 H 0.745156490 0.407995400 0.009825210 H2 H 0.930233590 0.316558750 0.124510570 H3 H 0.561367760 0.407710900 -0.113129680 H4 H 0.377336670 0.407454710 -0.216779260 H5 H 0.250541980 0.408195410 0.153629950 H6 H 0.847406360 0.360678940 0.063434180 H7 H 0.450843880 0.408466160 0.268548870 H8 H 0.847081930 0.455562170 0.061325560 H9 H 0.543118740 0.360095650 0.334229190 H10 H 0.542757390 0.457133810 0.332051870 H11 H 0.929613660 0.499949390 0.120434870 H12 H 0.797135750 0.541880240 0.360300910 H13 H -0.004968240 0.407546860 -0.129455930 H14 H 0.798049250 0.275551440 0.366227090 H15 H 0.160493070 0.407319630 -0.255782590 H16 H 0.944264450 0.278484150 0.228021080 H17 H 0.943388570 0.538439840 0.222245760 O1 O 0.622687770 0.314536060 0.402553570 O2 O 0.622047360 0.502986880 0.398363130 O3 O 0.054497370 0.407944230 0.051823820 #END data_TH1_01894 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,-z _cell_length_a 11.1797 _cell_length_b 22.478 _cell_length_c 19.8777 _cell_angle_alpha 144.1186 _cell_angle_beta 69.7041 _cell_angle_gamma 131.8523 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.040326550 0.335991750 0.097547110 C2 C -0.653127970 -0.250393150 -0.301874180 C3 C 0.260545740 0.330681520 -0.131982570 C4 C -0.305112460 0.156105670 0.009088300 C5 C -0.471173130 0.012211440 -0.089986620 C6 C 0.408982390 0.535961220 -0.072812020 C7 C 0.116295330 0.235127490 -0.083062960 C8 C 0.334050790 0.322329850 -0.215299170 C9 C -0.478795340 -0.098258660 -0.196813130 C10 C 0.265294300 0.439484490 -0.025410660 C11 C -0.792553670 -0.161118420 -0.178209020 C12 C -0.318130250 -0.063193880 -0.203527440 C13 C 0.142080250 0.337233100 0.134390710 C14 C 0.195223460 0.446384930 0.052950400 C15 C 0.029891580 0.133798960 -0.098886740 C16 C -0.155934310 0.077186930 -0.106923160 C17 C 0.319901930 0.418610300 0.274234320 C18 C -0.150158110 0.187100980 -0.000165450 C19 C 0.232322200 0.432200680 0.256532820 C20 C 0.121912820 0.344949400 0.023677660 C21 C 0.407201070 0.294332870 0.186305140 C22 C 0.184756220 0.228564180 -0.159434090 C23 C 0.222016430 0.214297090 0.045167120 C24 C 0.136469130 0.227403330 0.027709060 C25 C 0.315347150 0.309717190 0.168818180 C26 C 0.498098330 0.501927240 0.416033160 C27 C 0.408613500 0.434211220 -0.176612990 C28 C -0.809248710 -0.272339700 -0.283445280 C29 C 0.498917120 0.399704560 0.318855670 N1 N 0.339957950 0.539825080 0.001361840 N2 N -0.629508570 -0.022621780 -0.083658580 N3 N 0.411869830 0.512365930 0.395808760 H1 H 0.044699770 0.420750020 0.179888370 H2 H 0.343217480 0.617584700 0.077665760 H3 H -0.300696550 0.240564110 0.091121220 H4 H -0.623739520 0.056594210 -0.007137090 H5 H -0.328543140 -0.150684770 -0.287016670 H6 H 0.199550000 0.530791120 0.134978220 H7 H 0.025523120 0.049168680 -0.181108710 H8 H 0.236662320 0.516620140 0.338531230 H9 H 0.183140360 0.146175130 -0.242141540 H10 H 0.221038810 0.131653510 -0.033979210 H11 H 0.414955880 0.590202830 0.471099540 H12 H 0.568396400 0.394248030 0.337957230 H13 H -0.940161870 -0.380742890 -0.356608770 H14 H 0.464237320 0.434026560 -0.233399320 H15 H -0.906967340 -0.175327100 -0.162848000 H16 H 0.463771660 0.619914950 -0.042599710 H17 H 0.565466140 0.581104050 0.515092890 O1 O 0.331120970 0.228273640 -0.308662710 O2 O 0.404832460 0.200132930 0.095625240 O3 O -0.662583060 -0.348233970 -0.395815790 #END data_TH1_01895 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,1/2+z 3 1/2-x,1/2+y,1/2+z 4 1/2+x,1/2-y,+z _cell_length_a 13.1659 _cell_length_b 12.4653 _cell_length_c 21.3817 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.928139110 0.879497750 0.354226480 C2 C 0.797185250 0.551036900 0.528577450 C3 C 0.705708880 1.124206650 0.394134900 C4 C 0.972202480 0.745577360 0.442770790 C5 C 0.937457620 0.666008210 0.484473190 C6 C 0.762993640 1.335085990 0.419386220 C7 C 0.753149350 0.942150980 0.368784100 C8 C 0.624954000 1.204400640 0.407487870 C9 C 0.834703030 0.634859440 0.484816960 C10 C 0.808963640 1.153456520 0.394145170 C11 C 0.972615500 0.539883330 0.566785870 C12 C 0.766874820 0.684278030 0.442898780 C13 C 0.893274700 0.834916910 0.291232790 C14 C 0.884903830 1.076748970 0.381410600 C15 C 0.737832920 0.823373010 0.353931060 C16 C 0.800649510 0.761955030 0.402166070 C17 C 0.908317760 0.780872280 0.183831470 C18 C 0.904036490 0.792489870 0.402298760 C19 C 0.952406360 0.823607990 0.238520700 C20 C 0.856562530 0.972584330 0.368938080 C21 C 0.758124550 0.705012160 0.125615480 C22 C 0.679134190 1.017127810 0.381220770 C23 C 0.746980840 0.762704630 0.237618810 C24 C 0.789881390 0.804405200 0.291037000 C25 C 0.805449910 0.750172680 0.183011300 C26 C 0.925077430 0.727273820 0.076277810 C27 C 0.662419650 1.312271530 0.420110210 C28 C 0.874888550 0.506268200 0.569514830 C29 C 0.826703770 0.696208820 0.072354300 N1 N 0.834883430 1.258893450 0.406872550 N2 N 1.004025140 0.617251410 0.525788890 N3 N 0.965667110 0.768456210 0.130019640 H1 H 1.007913800 0.903028330 0.354352460 H2 H 0.908811220 1.279645450 0.406854280 H3 H 1.051657080 0.769041650 0.442882200 H4 H 1.077514140 0.639667800 0.525464530 H5 H 0.688268810 0.658523820 0.444331590 H6 H 0.964375070 1.100150440 0.381531150 H7 H 0.658177330 0.799883800 0.353809000 H8 H 1.031863880 0.847060740 0.238660660 H9 H 0.598997180 0.997181610 0.381567390 H10 H 0.668026800 0.738321940 0.235466580 H11 H 1.039256670 0.790476750 0.130711780 H12 H 0.796827950 0.663926260 0.029156840 H13 H 0.852393970 0.444891960 0.602476490 H14 H 0.607387030 1.374330070 0.430178540 H15 H 1.031390920 0.507560490 0.596810040 H16 H 0.792252880 1.414732400 0.428646860 H17 H 0.977158190 0.721339310 0.037214270 O1 O 0.534516610 1.180473010 0.407715250 O2 O 0.668562190 0.677804500 0.123954940 O3 O 0.707884210 0.522798660 0.529609280 #END data_TH1_01896 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,1/2+z 3 1/2-x,1/2+y,1/2+z 4 1/2+x,1/2-y,+z _cell_length_a 24.1248 _cell_length_b 16.0048 _cell_length_c 7.9938 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.805298780 0.921373560 0.649477980 C2 C 0.583940160 0.991815240 0.894766950 C3 C 0.875704050 0.806354780 1.088839720 C4 C 0.698968210 0.911249200 0.609697310 C5 C 0.645838090 0.929511730 0.673457530 C6 C 0.930154720 0.652976220 1.071755970 C7 C 0.826270450 0.917646040 0.949587120 C8 C 0.898982320 0.770387030 1.245309270 C9 C 0.639754700 0.972205590 0.826290190 C10 C 0.880870490 0.764302810 0.934990370 C11 C 0.546705230 0.922455160 0.645129240 C12 C 0.687503950 0.996501480 0.914934230 C13 C 0.832290620 1.007709520 0.647249660 C14 C 0.858643300 0.798999390 0.787388530 C15 C 0.795182680 1.000349330 0.932264610 C16 C 0.739391920 0.978727430 0.852899470 C17 C 0.882343630 1.124096090 0.532684760 C18 C 0.744921110 0.935821100 0.699262360 C19 C 0.859643370 1.043449000 0.514056150 C20 C 0.831749110 0.874772190 0.795898210 C21 C 0.900944480 1.252614880 0.706093710 C22 C 0.847992640 0.883688540 1.093520300 C23 C 0.848990080 1.129365980 0.818808390 C24 C 0.826810740 1.050657270 0.800857320 C25 C 0.877177460 1.167540900 0.684974270 C26 C 0.932567460 1.239933660 0.415442240 C27 C 0.926628030 0.690146030 1.223600170 C28 C 0.537968490 0.963282660 0.791181130 C29 C 0.929067080 1.285062570 0.558384360 N1 N 0.908161750 0.688206960 0.930776350 N2 N 0.598772140 0.905663240 0.586521770 N3 N 0.910110080 1.161818710 0.401202070 H1 H 0.809539220 0.888263830 0.530938770 H2 H 0.911811000 0.658226680 0.820556740 H3 H 0.703210570 0.878268350 0.491630890 H4 H 0.603222400 0.875116900 0.477196890 H5 H 0.681419200 1.029260290 1.032193420 H6 H 0.862857010 0.766041900 0.669286470 H7 H 0.790948330 1.033403030 1.050631140 H8 H 0.863863060 1.010449980 0.396002670 H9 H 0.844714760 0.914487150 1.213888540 H10 H 0.845726220 1.164444250 0.934390260 H11 H 0.913757980 1.130618130 0.292348080 H12 H 0.947270200 1.346708550 0.565743330 H13 H 0.496260970 0.975634090 0.834202760 H14 H 0.944449820 0.660678870 1.332834460 H15 H 0.513080130 0.900798520 0.566496970 H16 H 0.950527330 0.593382770 1.053189260 H17 H 0.953288830 1.262996450 0.304455690 O1 O 0.894894410 0.806074680 1.380666180 O2 O 0.896893150 1.291500370 0.837882210 O3 O 0.577770150 1.028959140 1.027815060 #END data_TH1_01897 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 22.2661 _cell_length_b 13.8693 _cell_length_c 24.0308 _cell_angle_alpha 90.0 _cell_angle_beta 47.5384 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.007860930 0.931618460 0.065215590 C2 C -0.163772220 0.572701340 0.212175150 C3 C 0.227978480 0.876317210 0.020086500 C4 C -0.070396570 0.784398420 0.074996280 C5 C -0.111715650 0.697468000 0.112148210 C6 C 0.381121730 0.903444870 -0.123164480 C7 C 0.081546380 0.881993700 0.103138310 C8 C 0.301263560 0.855853040 0.008598910 C9 C -0.120320180 0.664260130 0.172563070 C10 C 0.235232110 0.908699030 -0.039737480 C11 C -0.184862420 0.558791370 0.124595790 C12 C -0.087063030 0.719062350 0.195486750 C13 C -0.037930030 1.002898710 0.130859100 C14 C 0.165321630 0.927896180 -0.028198360 C15 C -0.007201870 0.871816640 0.176723300 C16 C -0.046713200 0.803921390 0.159290690 C17 C -0.110141560 1.147999390 0.199187240 C18 C -0.038505870 0.836459890 0.098702110 C19 C -0.069331500 1.090479470 0.134131420 C20 C 0.089682240 0.914484510 0.042580530 C21 C -0.161648530 1.176569760 0.328829120 C22 C 0.149847620 0.863297260 0.091772070 C23 C -0.085991020 1.026687830 0.254917930 C24 C -0.046137710 0.970454500 0.191466520 C25 C -0.118736670 1.116536700 0.259937000 C26 C -0.182305430 1.293847720 0.266608510 C27 C 0.378404100 0.872174070 -0.068102100 C28 C -0.195266580 0.522835120 0.183022070 C29 C -0.192668300 1.267862130 0.326957250 N1 N 0.312201880 0.921441890 -0.110221100 N2 N -0.144491180 0.643371340 0.089703070 N3 N -0.142422230 1.236457190 0.204283660 H1 H 0.014178340 0.956684630 0.018469780 H2 H 0.317249350 0.944618870 -0.152945590 H3 H -0.064088040 0.809390720 0.028429950 H4 H -0.138258420 0.667266230 0.046458960 H5 H -0.094714020 0.691533020 0.242165570 H6 H 0.171584730 0.952864890 -0.074744050 H7 H -0.013504240 0.846784000 0.223394510 H8 H -0.063023590 1.115428900 0.087557080 H9 H 0.146327720 0.838298980 0.136645510 H10 H -0.093621840 1.004531170 0.302633980 H11 H -0.136200500 1.258827520 0.160748160 H12 H -0.224503520 1.314864700 0.375439880 H13 H -0.227497610 0.455709000 0.209454020 H14 H 0.434023680 0.858565770 -0.080122830 H15 H -0.207831660 0.522780370 0.102176800 H16 H 0.437843920 0.915975710 -0.180465630 H17 H -0.204918650 1.361367860 0.264194220 O1 O 0.296210940 0.827546120 0.060032860 O2 O -0.169752120 1.150421830 0.382382370 O3 O -0.171891360 0.542518340 0.264949760 #END data_TH1_01898 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,-y,1/2-z 3 -x,1/2+y,1/2-z 4 1/2-x,1/2-y,+z 5 -x,-y,-z 6 1/2-x,+y,1/2+z 7 +x,1/2-y,1/2+z 8 1/2+x,1/2+y,-z _cell_length_a 11.6132 _cell_length_b 35.6149 _cell_length_c 19.4407 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.836713130 0.541416830 0.781406450 C2 C 1.157744960 0.471681870 0.970866060 C3 C 1.070655930 0.572259490 0.618569270 C4 C 0.892135450 0.484664580 0.857841130 C5 C 0.972252110 0.468645700 0.903761830 C6 C 1.026150310 0.553487180 0.481930960 C7 C 1.013301630 0.570812450 0.737965910 C8 C 1.155079330 0.583806190 0.565090680 C9 C 1.072643670 0.488287410 0.922482280 C10 C 0.970274560 0.552290920 0.601027900 C11 C 1.029416270 0.417010200 0.975793820 C12 C 1.092119620 0.524218270 0.894707090 C13 C 0.810589450 0.578913630 0.816226840 C14 C 0.890800440 0.541488740 0.652163280 C15 C 1.021606860 0.578302520 0.815179470 C16 C 1.014023420 0.539896150 0.849879190 C17 C 0.693568540 0.628464990 0.862389930 C18 C 0.913546110 0.519872500 0.831506240 C19 C 0.702802860 0.593242350 0.829737570 C20 C 0.912827710 0.550770240 0.719655750 C21 C 0.784216280 0.685895120 0.915401900 C22 C 1.090770610 0.581333770 0.687987740 C23 C 0.901830300 0.633343190 0.866460250 C24 C 0.911008550 0.598970860 0.834591720 C25 C 0.792881280 0.648725650 0.880947360 C26 C 0.574730310 0.677759960 0.908303330 C27 C 1.124249490 0.572714050 0.495316560 C28 C 1.127562830 0.434381930 0.995886900 C29 C 0.666711520 0.698668700 0.927475520 N1 N 0.950715030 0.543399760 0.532669980 N2 N 0.953331650 0.433287350 0.931165630 N3 N 0.586466690 0.643675320 0.876705610 H1 H 0.759209180 0.525953690 0.767246570 H2 H 0.878832630 0.529110770 0.520234890 H3 H 0.814926530 0.469271280 0.843721650 H4 H 0.881444850 0.419282810 0.917696610 H5 H 1.170215590 0.538606920 0.910131350 H6 H 0.813589190 0.526085900 0.638083060 H7 H 1.098998380 0.593740860 0.829313820 H8 H 0.625620270 0.577833810 0.815622410 H9 H 1.168833170 0.596724030 0.699805930 H10 H 0.976603480 0.649637770 0.881389990 H11 H 0.515520760 0.629129810 0.863381270 H12 H 0.654601220 0.725535140 0.952380560 H13 H 1.186049420 0.420762840 1.031269820 H14 H 1.182215520 0.580286140 0.454041410 H15 H 1.005542860 0.389308510 0.993837720 H16 H 1.001808480 0.545006730 0.430436980 H17 H 0.486814110 0.686784340 0.916844750 O1 O 1.243114070 0.601220580 0.579350030 O2 O 0.869778560 0.703998350 0.931966060 O3 O 1.245802740 0.488353730 0.987801960 #END data_TH1_01899 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 17.3482 _cell_length_b 16.9969 _cell_length_c 22.2284 _cell_angle_alpha 90.0 _cell_angle_beta 101.5687 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.179722490 0.398119820 0.657756170 C2 C 0.249216920 0.534167290 0.901925060 C3 C 0.118452330 0.162227600 0.702319430 C4 C 0.158419540 0.509991870 0.731833090 C5 C 0.176787790 0.541202120 0.791777150 C6 C -0.020344470 0.091048080 0.641847750 C7 C 0.204803840 0.275092550 0.716048490 C8 C 0.101099710 0.080748270 0.720036730 C9 C 0.229395060 0.501820180 0.838541820 C10 C 0.066274070 0.202927600 0.656084870 C11 C 0.159910010 0.642905510 0.863236220 C12 C 0.263526250 0.430691260 0.824682700 C13 C 0.261342170 0.388047370 0.642795640 C14 C 0.083330240 0.280170570 0.639649360 C15 C 0.277132730 0.324176050 0.743372960 C16 C 0.245665230 0.400140710 0.766204150 C17 C 0.362463250 0.399791630 0.583706660 C18 C 0.192746060 0.440283150 0.719662430 C19 C 0.284566160 0.413923790 0.590475270 C20 C 0.151906000 0.315305680 0.669536800 C21 C 0.498077780 0.344618000 0.623036460 C22 C 0.188061520 0.199704050 0.732027350 C23 C 0.390307020 0.334138560 0.682610700 C24 C 0.314300840 0.347875640 0.689294020 C25 C 0.415787470 0.359859690 0.629664790 C26 C 0.462851370 0.412198990 0.523763580 C27 C 0.027277570 0.048670260 0.685865200 C28 C 0.209978110 0.608023810 0.910262530 C29 C 0.517024790 0.374182840 0.566184310 N1 N -0.002183970 0.165895010 0.626932100 N2 N 0.143276430 0.611179480 0.805556600 N3 N 0.387703470 0.425027790 0.531649770 H1 H 0.138885700 0.429115060 0.621866790 H2 H -0.039434220 0.195126570 0.593862730 H3 H 0.117744170 0.540845240 0.696071550 H4 H 0.105647080 0.639256500 0.772025400 H5 H 0.303778920 0.401808800 0.861694280 H6 H 0.042670980 0.311067010 0.603903690 H7 H 0.317902830 0.293224730 0.779209480 H8 H 0.243873390 0.444790990 0.554733570 H9 H 0.227004920 0.166788810 0.767415920 H10 H 0.432773150 0.303568610 0.717140880 H11 H 0.349449020 0.453587830 0.498823270 H12 H 0.576019980 0.364934290 0.558603310 H13 H 0.221935990 0.634595320 0.955389500 H14 H 0.011265570 -0.010422660 0.696618780 H15 H 0.130226520 0.697774620 0.868549650 H16 H -0.075402110 0.068210320 0.615982910 H17 H 0.475839120 0.434576620 0.481263580 O1 O 0.145833480 0.044289600 0.760240160 O2 O 0.545446560 0.309884490 0.662579680 O3 O 0.294923690 0.500701360 0.943331990 #END data_TH1_01900 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,-y,1/2-z 3 -x,1/2+y,1/2-z 4 1/2-x,1/2-y,+z 5 -x,-y,-z 6 1/2-x,+y,1/2+z 7 +x,1/2-y,1/2+z 8 1/2+x,1/2+y,-z _cell_length_a 14.3808 _cell_length_b 22.2262 _cell_length_c 21.8316 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.590923140 0.667264090 0.254905960 C2 C 0.211369450 0.629332640 0.335941990 C3 C 0.734016290 0.651579380 0.427835180 C4 C 0.434290270 0.610945450 0.243055390 C5 C 0.342397500 0.603017410 0.264080830 C6 C 0.887032790 0.575832870 0.441852820 C7 C 0.613471550 0.692748200 0.363192960 C8 C 0.779980650 0.648415500 0.488763980 C9 C 0.308152100 0.637295080 0.313373580 C10 C 0.766607740 0.617244710 0.378099280 C11 C 0.194967130 0.552589270 0.255862770 C12 C 0.366951280 0.679699670 0.341497770 C13 C 0.593421890 0.734826290 0.242158300 C14 C 0.722492530 0.620604770 0.320522600 C15 C 0.529312280 0.731182180 0.346103500 C16 C 0.456659150 0.687496540 0.321040090 C17 C 0.621868040 0.825090660 0.184685400 C18 C 0.490182420 0.652785420 0.271492280 C19 C 0.624152660 0.761818500 0.189114260 C20 C 0.646904820 0.658032330 0.313622630 C21 C 0.585968800 0.926983620 0.229529990 C22 C 0.656618440 0.689413240 0.419354720 C23 C 0.557773160 0.831332430 0.287284030 C24 C 0.559956520 0.769584270 0.291689400 C25 C 0.588708040 0.860227360 0.233671740 C26 C 0.650922820 0.914911410 0.126321340 C27 C 0.859223610 0.607624510 0.491509970 C28 C 0.157756200 0.584062920 0.302994920 C29 C 0.619902290 0.951297920 0.171699080 N1 N 0.842787880 0.580051110 0.386584680 N2 N 0.284378420 0.561311150 0.236503880 N3 N 0.652274730 0.853651860 0.131984770 H1 H 0.616751280 0.640467840 0.216678170 H2 H 0.865991310 0.555524510 0.350934020 H3 H 0.460045640 0.584262420 0.204980300 H4 H 0.309028830 0.536831310 0.201243440 H5 H 0.338507350 0.705369530 0.379331390 H6 H 0.748194850 0.593921850 0.282431820 H7 H 0.503525140 0.757934330 0.384276670 H8 H 0.649881040 0.735114450 0.151046520 H9 H 0.633235400 0.715260380 0.458543120 H10 H 0.532663160 0.859650230 0.324171490 H11 H 0.675974580 0.828421990 0.096990480 H12 H 0.619715390 0.999616170 0.165828800 H13 H 0.086776280 0.576124550 0.317238170 H14 H 0.895677690 0.603304460 0.534618160 H15 H 0.156214310 0.518792790 0.230839090 H16 H 0.945732580 0.545316170 0.443014420 H17 H 0.676386890 0.932148490 0.083050400 O1 O 0.752596460 0.677982090 0.532693990 O2 O 0.557333820 0.958408450 0.271743300 O3 O 0.180230230 0.658768960 0.378865810 #END data_TH1_01901 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,+y,1/2-z 4 1/2-x,1/2-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,-y,1/2+z 8 1/2+x,1/2+y,1/2-z _cell_length_a 11.4278 _cell_length_b 21.661 _cell_length_c 23.0457 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.035000570 0.950989630 0.570177870 C2 C 0.269160240 1.066100510 0.765471220 C3 C -0.245687430 0.858364520 0.660101090 C4 C 0.121829050 1.049141950 0.617768420 C5 C 0.178817480 1.075444670 0.666075380 C6 C -0.477802290 0.871224500 0.624941770 C7 C -0.041500220 0.883337180 0.646615360 C8 C -0.337972330 0.825073490 0.693119200 C9 C 0.209040080 1.038878050 0.714285120 C10 C -0.274146740 0.895632980 0.612103000 C11 C 0.261119430 1.164592630 0.713013340 C12 C 0.181576440 0.975551580 0.713670740 C13 C 0.117844870 0.898258560 0.554367240 C14 C -0.185919180 0.926984230 0.581104590 C15 C 0.089908510 0.882397690 0.658745150 C16 C 0.125953710 0.949801390 0.666562030 C17 C 0.237671820 0.835119560 0.492680020 C18 C 0.096094880 0.987039510 0.618425230 C19 C 0.161819530 0.885870920 0.499967310 C20 C -0.071266210 0.920614280 0.598491460 C21 C 0.348025930 0.743979510 0.533061860 C22 C -0.127727180 0.852770090 0.676817010 C23 C 0.221765980 0.811457740 0.595274500 C24 C 0.147717070 0.860970050 0.602467860 C25 C 0.268117650 0.797621750 0.540218110 C26 C 0.357157530 0.772497130 0.430112100 C27 C -0.456388600 0.834694160 0.671443700 C28 C 0.292567630 1.132048960 0.760713210 C29 C 0.389899210 0.734633770 0.473974990 N1 N -0.390309230 0.901051080 0.595756600 N2 N 0.205931550 1.137753520 0.666809960 N3 N 0.283412440 0.821387330 0.438549260 H1 H 0.011978680 0.979743810 0.533052050 H2 H -0.410473460 0.927741300 0.561398980 H3 H 0.098878790 1.077767060 0.580780170 H4 H 0.184219300 1.163831410 0.632269380 H5 H 0.205995180 0.948664140 0.751449010 H6 H -0.208809590 0.955630750 0.544121830 H7 H 0.112887370 0.853688250 0.695816940 H8 H 0.138864300 0.914518980 0.462995530 H9 H -0.108699700 0.823733140 0.713946490 H10 H 0.246884630 0.781704060 0.630985120 H11 H 0.261508940 0.848279600 0.404594990 H12 H 0.448375360 0.696323030 0.465909940 H13 H 0.336130610 1.154617100 0.796572770 H14 H -0.527516320 0.811715130 0.693624600 H15 H 0.277789130 1.213604330 0.708692570 H16 H -0.565171960 0.878921910 0.608215040 H17 H 0.387359790 0.766283610 0.385945100 O1 O -0.314935550 0.792375460 0.735094740 O2 O 0.375590100 0.710723020 0.573965010 O3 O 0.296199350 1.034996630 0.807927280 #END data_TH1_01902 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,-y,1/2-z 3 -x,1/2+y,1/2-z 4 1/2-x,1/2-y,+z 5 -x,-y,-z 6 1/2-x,+y,1/2+z 7 +x,1/2-y,1/2+z 8 1/2+x,1/2+y,-z _cell_length_a 11.0936 _cell_length_b 43.6212 _cell_length_c 16.3297 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.330836870 0.406236580 0.018388810 C2 C -0.133113290 0.450095760 -0.095898150 C3 C 0.216685040 0.353894180 0.228680130 C4 C 0.178160320 0.412939520 -0.100252290 C5 C 0.064626800 0.423909110 -0.125708140 C6 C 0.291967570 0.293566650 0.252212830 C7 C 0.219267540 0.400050420 0.146990280 C8 C 0.173813630 0.337225120 0.302581460 C9 C -0.013178700 0.438433000 -0.069761910 C10 C 0.293595110 0.339697830 0.171574990 C11 C -0.081623590 0.430934730 -0.232784550 C12 C 0.023864630 0.441876580 0.012143060 C13 C 0.386610880 0.434898960 0.056516230 C14 C 0.333708190 0.355724400 0.101717240 C15 C 0.188698650 0.432995690 0.123004210 C16 C 0.134638710 0.431183430 0.037098130 C17 C 0.537507250 0.473323060 0.080631100 C18 C 0.211915250 0.416642520 -0.019706930 C19 C 0.499424500 0.446511700 0.039927940 C20 C 0.296492330 0.385526480 0.090122440 C21 C 0.500711510 0.516323110 0.180675070 C22 C 0.180211310 0.384373210 0.215139180 C23 C 0.346750910 0.475617300 0.153029720 C24 C 0.309433090 0.449450480 0.113364410 C25 C 0.461533870 0.488037230 0.137378020 C26 C 0.689896080 0.511558520 0.103857470 C27 C 0.218008570 0.305865480 0.309446470 C28 C -0.160661290 0.445098620 -0.182139680 C29 C 0.621323890 0.526813930 0.159072300 N1 N 0.329333730 0.309700730 0.185063930 N2 N 0.027914720 0.420546600 -0.206266580 N3 N 0.650421540 0.485596660 0.065358720 H1 H 0.390418050 0.395018010 -0.025464850 H2 H 0.384368950 0.299587990 0.144124640 H3 H 0.237533650 0.401762790 -0.143913320 H4 H 0.083728250 0.410145740 -0.246191930 H5 H -0.038103400 0.453153770 0.053698670 H6 H 0.393055840 0.344559130 0.058019080 H7 H 0.129203080 0.444195100 0.166792750 H8 H 0.558752820 0.435330400 -0.003753010 H9 H 0.120986310 0.394649450 0.260241800 H10 H 0.290422060 0.487483320 0.197046810 H11 H 0.704634770 0.475030360 0.024731790 H12 H 0.655116840 0.547294290 0.188510810 H13 H -0.246658250 0.453060450 -0.204969720 H14 H 0.190022260 0.292507730 0.361906080 H15 H -0.100494940 0.427022920 -0.297021660 H16 H 0.325713140 0.270314790 0.256270670 H17 H 0.779691410 0.519003730 0.087033550 O1 O 0.106708610 0.349199230 0.353069350 O2 O 0.435808540 0.529482610 0.230379970 O3 O -0.202251570 0.462813180 -0.048042010 #END data_TH1_01903 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,1/2+z 3 1/2-x,1/2+y,1/2+z 4 1/2+x,1/2-y,+z _cell_length_a 16.5138 _cell_length_b 24.6837 _cell_length_c 11.4145 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.189368660 0.699103340 0.648469170 C2 C 0.166261070 0.597789240 0.191275830 C3 C 0.289190210 0.853913290 0.548983800 C4 C 0.103600860 0.647796030 0.494277400 C5 C 0.100364630 0.623564380 0.382513290 C6 C 0.219941190 0.950775540 0.624652790 C7 C 0.288539190 0.756068310 0.546464250 C8 C 0.326816520 0.905797500 0.511305290 C9 C 0.168947760 0.623223710 0.309306480 C10 C 0.220139140 0.853359260 0.621257140 C11 C 0.024513350 0.575906190 0.235115150 C12 C 0.241000200 0.647446670 0.349168290 C13 C 0.261482890 0.669992230 0.703818650 C14 C 0.184969190 0.803920070 0.656466990 C15 C 0.316979000 0.699020910 0.514843360 C16 C 0.244269440 0.671117650 0.458221460 C17 C 0.334573780 0.620366120 0.850656540 C18 C 0.174960810 0.671177610 0.530873330 C19 C 0.262717740 0.645620340 0.812323120 C20 C 0.219204150 0.756080990 0.619062440 C21 C 0.480181880 0.593511660 0.818751550 C22 C 0.322785710 0.804360380 0.512190160 C23 C 0.400917940 0.645260930 0.668819800 C24 C 0.330840880 0.669931170 0.631264550 C25 C 0.404063650 0.620015240 0.779263590 C26 C 0.406632080 0.570680610 0.998905520 C27 C 0.286298890 0.954148180 0.555296330 C28 C 0.088214590 0.574187860 0.160463480 C29 C 0.475516500 0.568895800 0.934614730 N1 N 0.187211480 0.902189110 0.657323000 N2 N 0.029536850 0.599706460 0.343036460 N3 N 0.337852150 0.595494050 0.959307010 H1 H 0.135873720 0.699140030 0.704482140 H2 H 0.137803610 0.901697320 0.709035540 H3 H 0.050329220 0.647842990 0.550096810 H4 H -0.019463740 0.599999780 0.395560740 H5 H 0.292721050 0.646515340 0.290724450 H6 H 0.131683910 0.803936890 0.712259390 H7 H 0.370390930 0.698987990 0.458910880 H8 H 0.209423770 0.645667280 0.868097960 H9 H 0.375941000 0.806165060 0.456605560 H10 H 0.455431880 0.644292400 0.615958710 H11 H 0.288058800 0.595794370 1.010246830 H12 H 0.528960120 0.548955270 0.968384300 H13 H 0.082328000 0.555059450 0.075643260 H14 H 0.310757070 0.993205810 0.530961670 H15 H -0.033922180 0.558589380 0.213769520 H16 H 0.189029680 0.986240780 0.658169220 H17 H 0.402017360 0.552625060 1.085137780 O1 O 0.387014600 0.907130550 0.448287550 O2 O 0.541414110 0.592786070 0.757807170 O3 O 0.225395740 0.597091320 0.126138510 #END data_TH1_01904 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 +z,+x,+y 3 +y,+z,+x 4 -x,-y,-z 5 -z,-x,-y 6 -y,-z,-x _cell_length_a 18.0461 _cell_length_b 18.0461 _cell_length_c 18.0461 _cell_angle_alpha 112.4225 _cell_angle_beta 112.4225 _cell_angle_gamma 112.4225 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.366477860 0.153788660 0.670805210 C2 C 0.794576070 0.486815820 1.007473040 C3 C 0.288253130 0.299952600 0.549723400 C4 C 0.553721890 0.220519240 0.767954000 C5 C 0.657043540 0.303340900 0.850755020 C6 C 0.186465100 0.209866120 0.343363240 C7 C 0.362756850 0.293647740 0.688173240 C8 C 0.263685970 0.354664100 0.513265100 C9 C 0.685859530 0.398923430 0.919868930 C10 C 0.260982720 0.204756020 0.482045980 C11 C 0.832634430 0.370722690 0.944858380 C12 C 0.610035980 0.410832300 0.905247670 C13 C 0.318409000 0.149430840 0.724265380 C14 C 0.284649450 0.153547180 0.517453630 C15 C 0.417738770 0.329675110 0.797460640 C16 C 0.509157320 0.330084970 0.824474890 C17 C 0.216248770 0.073075270 0.765843900 C18 C 0.481247630 0.234498550 0.755629230 C19 C 0.254258000 0.064082190 0.710271680 C20 C 0.334932780 0.198084140 0.619404570 C21 C 0.203750610 0.178179270 0.893648760 C22 C 0.339591430 0.343515450 0.653477810 C23 C 0.309060400 0.253604070 0.847271500 C24 C 0.346226780 0.244969390 0.793094130 C25 C 0.243355540 0.167765400 0.834625370 C26 C 0.113469830 -0.004963970 0.806333350 C27 C 0.210497820 0.301502680 0.404361000 C28 C 0.865447290 0.464546300 1.014025840 C29 C 0.136524030 0.083763620 0.873615400 N1 N 0.210468510 0.162077450 0.379983880 N2 N 0.731833110 0.291857370 0.865325320 N3 N 0.151566500 -0.011268380 0.753549630 H1 H 0.344990230 0.080059150 0.617709250 H2 H 0.191027060 0.093954830 0.331693500 H3 H 0.532285940 0.147067130 0.715046860 H4 H 0.711042220 0.223399880 0.815776000 H5 H 0.634702390 0.485367740 0.959776700 H6 H 0.263261400 0.080105850 0.464593970 H7 H 0.439195180 0.403295500 0.850471890 H8 H 0.232864260 -0.009348030 0.657373060 H9 H 0.359526380 0.416868910 0.703613680 H10 H 0.328469460 0.325393640 0.900786650 H11 H 0.132270350 -0.078946860 0.704293030 H12 H 0.105150810 0.086283830 0.914205070 H13 H 0.945734700 0.525397170 1.076122190 H14 H 0.190467450 0.337374530 0.373090660 H15 H 0.884137360 0.352741150 0.948488850 H16 H 0.146972640 0.169228670 0.262299790 H17 H 0.063682200 -0.075860000 0.790457000 O1 O 0.286839370 0.437732270 0.571074480 O2 O 0.226464860 0.260061010 0.953956720 O3 O 0.821238960 0.570759930 1.068542940 #END data_TH1_01905 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 26.9417 _cell_length_b 10.7775 _cell_length_c 19.0805 _cell_angle_alpha 90.0 _cell_angle_beta 93.8429 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.370920490 1.250823410 0.086634830 C2 C 0.385525530 1.441633040 0.371467870 C3 C 0.290766990 0.911313940 0.118891260 C4 C 0.358526590 1.432346240 0.172677200 C5 C 0.362629300 1.475358370 0.242615230 C6 C 0.205464620 0.849834100 0.035354980 C7 C 0.358089910 1.054334640 0.147683470 C8 C 0.265020300 0.792746240 0.132968710 C9 C 0.381027080 1.397300690 0.297513170 C10 C 0.272718280 0.991258460 0.064688010 C11 C 0.352117350 1.639603080 0.325644180 C12 C 0.395313310 1.275426330 0.281680110 C13 C 0.423791940 1.205814970 0.076958050 C14 C 0.297436320 1.103454870 0.051799230 C15 C 0.405036200 1.104690830 0.187150780 C16 C 0.391333110 1.233286200 0.213452100 C17 C 0.500649520 1.186202760 0.021045050 C18 C 0.372801220 1.312630000 0.158811510 C19 C 0.452296540 1.235904060 0.022148450 C20 C 0.339575400 1.133780270 0.093081760 C21 C 0.570514010 1.054051620 0.074483460 C22 C 0.333917380 0.944864360 0.160185000 C23 C 0.489555120 1.077993940 0.130390610 C24 C 0.442353100 1.126410900 0.131552580 C25 C 0.519580280 1.107022380 0.075083740 C26 C 0.577306570 1.167848530 -0.035852560 C27 C 0.220850570 0.768877720 0.086590540 C28 C 0.369493500 1.569375350 0.380824480 C29 C 0.597734270 1.091215360 0.014422710 N1 N 0.230244430 0.957994210 0.024139480 N2 N 0.348588170 1.595239480 0.258359160 N3 N 0.530281120 1.214595220 -0.033318620 H1 H 0.356617130 1.312080010 0.044499530 H2 H 0.217396110 1.015335250 -0.014617050 H3 H 0.344279860 1.493330580 0.130691880 H4 H 0.335431530 1.650929000 0.218996600 H5 H 0.409322720 1.217655410 0.325115740 H6 H 0.283202600 1.164500100 0.009835180 H7 H 0.419314110 1.043524130 0.229223340 H8 H 0.438036880 1.296916420 -0.019815690 H9 H 0.346861140 0.881319090 0.201494240 H10 H 0.505209840 1.016773290 0.171183680 H11 H 0.516659950 1.271269020 -0.071930200 H12 H 0.635039880 1.055744150 0.010927630 H13 H 0.371834380 1.607150620 0.433456790 H14 H 0.200434960 0.684053620 0.094154210 H15 H 0.340045390 1.734671260 0.331566680 H16 H 0.172748130 0.833692390 0.000397460 H17 H 0.596953950 1.196474850 -0.080845100 O1 O 0.280164650 0.721816640 0.179989870 O2 O 0.587685700 0.984815590 0.121096890 O3 O 0.401461760 1.374988070 0.420066100 #END data_TH1_01906 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,1/2+y,1/2-z 4 1/2-x,-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,1/2-y,1/2+z 8 1/2+x,+y,1/2-z _cell_length_a 24.9624 _cell_length_b 11.39 _cell_length_c 21.3724 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.142975180 0.813617220 0.042966630 C2 C -0.021137030 0.987550350 0.211192380 C3 C 0.074694700 0.477328330 -0.004577550 C4 C 0.077756440 0.979834970 0.075143690 C5 C 0.037941970 1.019018780 0.117023680 C6 C 0.063947670 0.405860540 -0.128685860 C7 C 0.102685490 0.624003400 0.070209890 C8 C 0.050811150 0.360221410 -0.017530430 C9 C 0.020815840 0.947170680 0.166730300 C10 C 0.091609940 0.551000330 -0.053619660 C11 C -0.023638090 1.169387910 0.149685980 C12 C 0.043991750 0.835402720 0.174124880 C13 C 0.188490840 0.781418670 0.087559130 C14 C 0.114211410 0.661867930 -0.040792680 C15 C 0.112019430 0.679117710 0.134455610 C16 C 0.082853830 0.797011720 0.133293890 C17 C 0.278303070 0.779112460 0.127801640 C18 C 0.099693800 0.870039650 0.083575180 C19 C 0.241053190 0.816851830 0.082468450 C20 C 0.119512180 0.697129450 0.020526450 C21 C 0.301027910 0.665979670 0.225630950 C22 C 0.080637130 0.515821550 0.057602160 C23 C 0.208112210 0.671597920 0.181484720 C24 C 0.171701290 0.708340830 0.137280630 C25 C 0.262107440 0.706332290 0.177548030 C26 C 0.368520640 0.777985300 0.167275900 C27 C 0.046886330 0.330824420 -0.083742210 C28 C -0.041891470 1.104723550 0.198410060 C29 C 0.355585570 0.708005280 0.216235100 N1 N 0.085709040 0.512881410 -0.114763710 N2 N 0.015052390 1.128955690 0.109855720 N3 N 0.331467670 0.813143850 0.124045160 H1 H 0.155949830 0.869996960 0.004613180 H2 H 0.097840390 0.565737990 -0.149781770 H3 H 0.090690550 1.035963980 0.036933380 H4 H 0.027365080 1.180215280 0.074254580 H5 H 0.029933410 0.782215090 0.212847430 H6 H 0.127140640 0.718056140 -0.078980570 H7 H 0.099061140 0.622819900 0.172748180 H8 H 0.253964490 0.873004150 0.044257370 H9 H 0.067226330 0.457052780 0.094293280 H10 H 0.196920000 0.615547840 0.220335100 H11 H 0.342967970 0.865221170 0.088410430 H12 H 0.385819420 0.681681040 0.249658420 H13 H -0.072546430 1.139169860 0.229101400 H14 H 0.029837730 0.246746850 -0.096258600 H15 H -0.038566920 1.256595970 0.139460250 H16 H 0.061358570 0.385555130 -0.178106330 H17 H 0.408827240 0.810069020 0.159529930 O1 O 0.035806860 0.294726390 0.024578810 O2 O 0.287696920 0.602476120 0.269343910 O3 O -0.036620510 0.926196830 0.254809610 #END data_TH1_01907 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,1/2+z 3 1/2-x,1/2+y,1/2+z 4 1/2+x,1/2-y,+z _cell_length_a 27.6929 _cell_length_b 9.8897 _cell_length_c 10.8554 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.363019500 0.370349260 0.391064180 C2 C 0.179997610 0.149180380 0.227288660 C3 C 0.434074930 0.419195030 0.040235720 C4 C 0.269546640 0.378265960 0.393963980 C5 C 0.225790160 0.321653620 0.352121490 C6 C 0.477244600 0.663101780 -0.026351530 C7 C 0.389772410 0.287176250 0.189463480 C8 C 0.457938920 0.428816660 -0.082163990 C9 C 0.225911990 0.209746960 0.272014810 C10 C 0.433144150 0.530290570 0.121239170 C11 C 0.138952130 0.322780520 0.350256720 C12 C 0.270383310 0.154915160 0.234083810 C13 C 0.388300390 0.247251750 0.446450260 C14 C 0.410417830 0.520021260 0.237093680 C15 C 0.364231820 0.163527570 0.243026360 C16 C 0.313124970 0.210039790 0.274824280 C17 C 0.430992360 0.118217840 0.598948190 C18 C 0.312495040 0.322410000 0.355259010 C19 C 0.408955190 0.240051720 0.561656530 C20 C 0.389097970 0.399504790 0.269943130 C21 C 0.455044010 -0.123480420 0.558109180 C22 C 0.411972180 0.297382850 0.076426360 C23 C 0.410495360 0.016007720 0.402622620 C24 C 0.388973110 0.134837870 0.366067560 C25 C 0.431910020 0.005526860 0.519794780 C26 C 0.473742370 -0.009140390 0.752974130 C27 C 0.479426320 0.560203630 -0.108501670 C28 C 0.136537390 0.215262620 0.273218520 C29 C 0.475870970 -0.121154480 0.681392160 N1 N 0.454924710 0.650036330 0.085366850 N2 N 0.181970230 0.375416450 0.389268980 N3 N 0.452100100 0.107609070 0.714199010 H1 H 0.362511170 0.457051970 0.453116470 H2 H 0.454216160 0.729398960 0.143473250 H3 H 0.269056570 0.464631020 0.455770210 H4 H 0.181968390 0.455493560 0.446584500 H5 H 0.269249300 0.068793140 0.172381060 H6 H 0.409902440 0.606357250 0.298932430 H7 H 0.364739170 0.076962800 0.181059990 H8 H 0.408445450 0.326435740 0.623439740 H9 H 0.413314380 0.213737800 0.011983270 H10 H 0.411808900 -0.072539140 0.343861860 H11 H 0.451402030 0.188369620 0.770685030 H12 H 0.493254370 -0.212005350 0.714699510 H13 H 0.101939800 0.175949260 0.243997040 H14 H 0.497347350 0.573704610 -0.196167200 H15 H 0.107063220 0.373172630 0.385341880 H16 H 0.492994240 0.761404990 -0.044285730 H17 H 0.489006700 -0.005502690 0.844785080 O1 O 0.459124230 0.333111040 -0.154099550 O2 O 0.456230740 -0.222846480 0.490418610 O3 O 0.179346050 0.051634910 0.157388810 #END data_TH1_01908 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 35.2329 _cell_length_b 11.2885 _cell_length_c 13.7241 _cell_angle_alpha 90.0 _cell_angle_beta 96.9237 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.139877040 0.507292540 0.736977430 C2 C 0.249989100 0.399622210 0.467772750 C3 C 0.101900200 0.153790590 0.795141070 C4 C 0.208132060 0.531188540 0.687614460 C5 C 0.234086240 0.502996780 0.620529300 C6 C 0.100277750 0.072301630 0.986328360 C7 C 0.115409800 0.310981200 0.684988600 C8 C 0.088465010 0.030910500 0.809743960 C9 C 0.222870800 0.429951300 0.539013140 C10 C 0.113586140 0.227905370 0.875663650 C11 C 0.296879340 0.521036740 0.570124610 C12 C 0.185319510 0.385265760 0.525268350 C13 C 0.106278200 0.558493220 0.669267570 C14 C 0.126269020 0.344283910 0.860954400 C15 C 0.118436940 0.372078690 0.586903730 C16 C 0.159950030 0.412683450 0.590669940 C17 C 0.057324230 0.698819490 0.612532850 C18 C 0.171578060 0.486143980 0.672224940 C19 C 0.088044210 0.664230380 0.682178200 C20 C 0.127064140 0.384496230 0.766490750 C21 C 0.013065480 0.662078810 0.457066110 C22 C 0.103038020 0.197420770 0.699485190 C23 C 0.064626120 0.518978850 0.519807620 C24 C 0.094613170 0.485074100 0.587710080 C25 C 0.045423900 0.626529490 0.530988700 C26 C 0.008487890 0.840540120 0.557070370 C27 C 0.088657690 -0.003462120 0.912168170 C28 C 0.287931120 0.451365020 0.490312090 C29 C -0.004372850 0.775195500 0.477085910 N1 N 0.112436020 0.184720440 0.969713120 N2 N 0.271061890 0.546818340 0.633877070 N3 N 0.038370490 0.804606140 0.623348770 H1 H 0.148865280 0.563969190 0.799890100 H2 H 0.120810270 0.237905420 1.027221870 H3 H 0.217073650 0.587636530 0.750291510 H4 H 0.279025920 0.599061830 0.692257520 H5 H 0.177574800 0.329280360 0.461809440 H6 H 0.135224820 0.400769730 0.923598000 H7 H 0.109463420 0.315480000 0.524090400 H8 H 0.097002670 0.720660230 0.744855650 H9 H 0.093852290 0.138166830 0.639063810 H10 H 0.054773330 0.465327130 0.456254350 H11 H 0.046933320 0.856193070 0.681752040 H12 H -0.028085770 0.806032550 0.425985390 H13 H 0.308995380 0.432593420 0.441239780 H14 H 0.079197570 -0.091875580 0.927697720 H15 H 0.324908180 0.560265620 0.588052250 H16 H 0.100619230 0.048353970 1.062857680 H17 H -0.004102230 0.924774520 0.573155970 O1 O 0.078168300 -0.035085320 0.740494210 O2 O 0.002254150 0.600262850 0.385491140 O3 O 0.240761010 0.336053870 0.396268210 #END data_TH1_01909 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 +z,+x,+y 3 +y,+z,+x 4 -x,-y,-z 5 -z,-x,-y 6 -y,-z,-x _cell_length_a 20.0481 _cell_length_b 20.0481 _cell_length_c 20.0481 _cell_angle_alpha 50.3931 _cell_angle_beta 50.3931 _cell_angle_gamma 50.3931 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.920650560 0.654718240 0.649044620 C2 C 1.128803690 0.622765760 0.290886650 C3 C 1.046003300 0.806590720 0.592654160 C4 C 0.920223540 0.676440680 0.507356070 C5 C 0.973292820 0.667630750 0.420448200 C6 C 0.936040770 0.968944280 0.628250530 C7 C 1.056097350 0.678685300 0.594681190 C8 C 1.093966430 0.855352080 0.571534950 C9 C 1.072096250 0.632380700 0.382471280 C10 C 0.947301450 0.841166970 0.629812450 C11 C 0.978440130 0.685890070 0.286645600 C12 C 1.117387290 0.605970210 0.432468660 C13 C 0.963725660 0.555154280 0.713394000 C14 C 0.902565110 0.794350010 0.649586170 C15 C 1.103193590 0.589373900 0.580373980 C16 C 1.065706010 0.614523350 0.517298260 C17 C 0.965720700 0.410852620 0.850140590 C18 C 0.966523910 0.650019460 0.554653740 C19 C 0.915080040 0.501987350 0.799279430 C20 C 0.956921160 0.714147820 0.631989540 C21 C 1.118652240 0.278606330 0.866823980 C22 C 1.099639020 0.724469730 0.575428990 C23 C 1.112215410 0.430639060 0.725865190 C24 C 1.062906630 0.519603660 0.676128400 C25 C 1.064493930 0.374611030 0.813828230 C26 C 0.966085950 0.266939200 0.987702250 C27 C 1.030570310 0.939438250 0.592496780 C28 C 1.073545640 0.652542640 0.246248030 C29 C 1.061023190 0.227914640 0.956814310 N1 N 0.894704790 0.921999780 0.646686860 N2 N 0.928916710 0.693585380 0.371074770 N3 N 0.918947940 0.355556770 0.936727830 H1 H 0.844129130 0.682114430 0.677828740 H2 H 0.824090700 0.946614600 0.673277920 H3 H 0.844001130 0.703728730 0.536050960 H4 H 0.858213930 0.718795210 0.398377520 H5 H 1.193519150 0.579101510 0.401337380 H6 H 0.826345960 0.821613050 0.678257510 H7 H 1.179599040 0.562026320 0.551629330 H8 H 0.838858380 0.529299450 0.827933410 H9 H 1.175461160 0.699658180 0.546805810 H10 H 1.188256950 0.400709410 0.699858110 H11 H 0.848271090 0.381630700 0.962576420 H12 H 1.096272250 0.157629060 0.998787640 H13 H 1.110712230 0.647306850 0.179371720 H14 H 1.061155140 0.978125170 0.578664100 H15 H 0.936203730 0.708330100 0.254551340 H16 H 0.887834450 1.031230600 0.644268200 H17 H 0.922110120 0.230367190 1.054350220 O1 O 1.179936430 0.826330080 0.539096270 O2 O 1.204783990 0.245757280 0.836374620 O3 O 1.215003490 0.592215180 0.256588840 #END data_TH1_01910 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 1/2-x,1/2+y,-z 4 -x,-y,+z _cell_length_a 32.5978 _cell_length_b 10.3903 _cell_length_c 7.8053 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.604543460 0.523153220 0.603123800 C2 C 0.640126470 1.030671110 0.874322040 C3 C 0.544482000 0.354660130 1.041562360 C4 C 0.601064930 0.770911570 0.569774770 C5 C 0.610239490 0.892602270 0.639939730 C6 C 0.468686300 0.232455370 1.011988430 C7 C 0.600559950 0.469120610 0.908541420 C8 C 0.525563950 0.298695440 1.198098360 C9 C 0.630289600 0.902869820 0.799059490 C10 C 0.524764030 0.346523080 0.881503760 C11 C 0.608109860 1.123370310 0.617938770 C12 C 0.641093250 0.789827360 0.887516510 C13 C 0.646613340 0.458376970 0.603365560 C14 C 0.542989560 0.399919170 0.733899390 C15 C 0.641618760 0.539505990 0.897457680 C16 C 0.632161870 0.670975910 0.819235490 C17 C 0.703877480 0.341363870 0.488490200 C18 C 0.612019050 0.662014560 0.659322370 C19 C 0.664682260 0.396415780 0.466880260 C20 C 0.580434000 0.460276650 0.748580740 C21 C 0.765628380 0.291809280 0.671337550 C22 C 0.582726350 0.416944610 1.052467080 C23 C 0.705030420 0.413441530 0.784100540 C24 C 0.666776100 0.467223380 0.763247030 C25 C 0.724288910 0.349493640 0.647025260 C26 C 0.760887260 0.224016800 0.370832730 C27 C 0.486002010 0.236946020 1.169616860 C28 C 0.627318090 1.139966090 0.770217410 C29 C 0.782165280 0.228407960 0.519765040 N1 N 0.487129090 0.285174110 0.871172730 N2 N 0.599636590 1.004016550 0.553203910 N3 N 0.722903930 0.278361570 0.353829230 H1 H 0.588999940 0.516298660 0.479743960 H2 H 0.473075290 0.279461710 0.756516280 H3 H 0.585581630 0.764040710 0.446885440 H4 H 0.585289990 0.996443090 0.439374040 H5 H 0.656494140 0.800994420 1.009704810 H6 H 0.527518290 0.393114880 0.610976940 H7 H 0.657135810 0.546350940 1.020657390 H8 H 0.649190230 0.389597780 0.344004920 H9 H 0.597112850 0.421590060 1.177526300 H10 H 0.721547470 0.418033770 0.904484140 H11 H 0.708242590 0.272658230 0.240506640 H12 H 0.812159690 0.184476180 0.529177760 H13 H 0.633590900 1.235671860 0.817997310 H14 H 0.470638300 0.194340020 1.278552340 H15 H 0.598373440 1.203383890 0.538818320 H16 H 0.439321810 0.187009470 0.988346310 H17 H 0.772670820 0.177361640 0.256904750 O1 O 0.542263770 0.304825510 1.338815520 O2 O 0.783919840 0.297838870 0.808567280 O3 O 0.657579850 1.041638860 1.012907080 #END data_TH1_01911 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 3/4-y,1/4+x,1/4+z 3 -x,1/2-y,+z 4 1/4+y,1/4-x,1/4+z 5 1/2+x,1/2+y,1/2+z 6 1/4-y,3/4+x,3/4+z 7 1/2-x,-y,1/2+z 8 3/4+y,3/4-x,3/4+z 9 -x,-y,-z 10 1/4+y,3/4-x,3/4-z 11 +x,1/2+y,-z 12 3/4-y,3/4+x,3/4-z 13 1/2-x,1/2-y,1/2-z 14 3/4+y,1/4-x,1/4-z 15 1/2+x,+y,1/2-z 16 1/4-y,1/4+x,1/4-z _cell_length_a 22.9199 _cell_length_b 22.9199 _cell_length_c 22.9302 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.427304870 0.565107570 -0.176422130 C2 C 0.487081980 0.339685530 -0.274545540 C3 C 0.409419570 0.517425600 0.004689430 C4 C 0.496043310 0.502376570 -0.240491020 C5 C 0.509154340 0.446859870 -0.263514310 C6 C 0.466573950 0.579225100 0.092431950 C7 C 0.388324590 0.504113610 -0.097653410 C8 C 0.401256100 0.498558050 0.066197800 C9 C 0.473692340 0.398440270 -0.250516680 C10 C 0.445132490 0.565382210 -0.009298140 C11 C 0.571049290 0.385851290 -0.322280800 C12 C 0.424846010 0.406152800 -0.214142950 C13 C 0.364211810 0.573496040 -0.196194860 C14 C 0.452553440 0.582895940 -0.067775850 C15 C 0.361066580 0.476313810 -0.151727400 C16 C 0.411984120 0.460304190 -0.191631120 C17 C 0.282478490 0.622611750 -0.239588280 C18 C 0.447952190 0.508568560 -0.205029560 C19 C 0.342043950 0.621777860 -0.224239120 C20 C 0.424307700 0.552351760 -0.111104340 C21 C 0.183260050 0.575255980 -0.242466870 C22 C 0.381130640 0.487083990 -0.040553560 C23 C 0.270070990 0.526157560 -0.197808450 C24 C 0.328196000 0.525268250 -0.182791800 C25 C 0.246139190 0.574873520 -0.226495770 C26 C 0.201219440 0.672595210 -0.283252720 C27 C 0.432875450 0.533540970 0.108840930 C28 C 0.538772020 0.337539100 -0.311504180 C29 C 0.163926570 0.628173330 -0.271942120 N1 N 0.472917190 0.595155180 0.035319290 N2 N 0.557202800 0.439133510 -0.299311130 N3 N 0.258803650 0.670495760 -0.267817010 H1 H 0.455073350 0.602328900 -0.186771980 H2 H 0.498449530 0.629457030 0.025211120 H3 H 0.523692320 0.539462970 -0.250787800 H4 H 0.582518300 0.473838810 -0.308550980 H5 H 0.398425640 0.368015310 -0.204963500 H6 H 0.480208820 0.619968420 -0.078105730 H7 H 0.333342980 0.439147620 -0.141389590 H8 H 0.369714470 0.658847500 -0.234538510 H9 H 0.353939930 0.450363930 -0.028346360 H10 H 0.240947620 0.490116070 -0.188342670 H11 H 0.284885510 0.704605750 -0.277141830 H12 H 0.118595350 0.631148360 -0.284702580 H13 H 0.550862960 0.295993100 -0.330323610 H14 H 0.428739290 0.522018470 0.154393160 H15 H 0.609577890 0.385108190 -0.349626460 H16 H 0.490385060 0.605714760 0.123479240 H17 H 0.187657600 0.712238830 -0.305104160 O1 O 0.370313720 0.456851280 0.079281050 O2 O 0.150858220 0.534072400 -0.231415730 O3 O 0.456710070 0.296927690 -0.263709660 #END data_TH1_01912 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 +z,+x,+y 3 +y,+z,+x 4 -x,-y,-z 5 -z,-x,-y 6 -y,-z,-x _cell_length_a 23.9988 _cell_length_b 23.9988 _cell_length_c 23.9988 _cell_angle_alpha 116.8147 _cell_angle_beta 116.8147 _cell_angle_gamma 116.8147 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.146384830 0.714859130 0.856168960 C2 C 0.444726110 0.818955370 0.897956010 C3 C 0.194497300 0.938535110 0.910170810 C4 C 0.181280610 0.648965000 0.777319210 C5 C 0.256242270 0.677539210 0.790407440 C6 C 0.017774430 0.867420700 0.766099180 C7 C 0.262149170 0.897232310 0.960360720 C8 C 0.217155080 1.020172220 0.933901170 C9 C 0.364941940 0.787834180 0.883260080 C10 C 0.086459230 0.827655240 0.817211870 C11 C 0.294746700 0.622515230 0.722327020 C12 C 0.397965380 0.869477040 0.963101300 C13 C 0.207404310 0.768041630 0.963203020 C14 C 0.065929800 0.750951610 0.795521510 C15 C 0.346835280 0.919325610 1.028540870 C16 C 0.324914220 0.841741460 0.950462120 C17 C 0.232993390 0.778715570 1.078343420 C18 C 0.215991830 0.730667530 0.856831160 C19 C 0.165488400 0.717701370 0.972938530 C20 C 0.153262490 0.786127130 0.866722130 C21 C 0.413556790 0.954569310 1.283884350 C22 C 0.282030130 0.971981680 0.981402490 C23 C 0.382090310 0.938557850 1.159704550 C24 C 0.316322570 0.879137040 1.056894920 C25 C 0.341600800 0.889402630 1.172309640 C26 C 0.256819760 0.787583440 1.192106420 C27 C 0.119602260 0.975142420 0.853949600 C28 C 0.400336350 0.726909970 0.809580000 C29 C 0.361891630 0.894218870 1.285729350 N1 N 0.000485280 0.794983230 0.747259630 N2 N 0.223973300 0.597376110 0.711959870 N3 N 0.193368610 0.730563980 1.091002770 H1 H 0.062355500 0.629148010 0.783908770 H2 H -0.076753080 0.715605670 0.680794730 H3 H 0.097572710 0.563600660 0.705353520 H4 H 0.146155100 0.518510600 0.645584170 H5 H 0.482184450 0.953605750 1.033611840 H6 H -0.017756150 0.665568420 0.723554820 H7 H 0.430735220 1.004907760 1.100687260 H8 H 0.081782920 0.632327250 0.900945570 H9 H 0.364226820 1.057901390 1.052242420 H10 H 0.466031560 1.023893590 1.233648390 H11 H 0.115631660 0.651354350 1.023654450 H12 H 0.409991970 0.937097120 1.364506550 H13 H 0.454324300 0.744158540 0.815415780 H14 H 0.130597880 1.030409060 0.866593070 H15 H 0.260318180 0.553089100 0.655900570 H16 H -0.055652720 0.832481030 0.705845180 H17 H 0.217051570 0.741406040 1.191849120 O1 O 0.310766160 1.117200680 1.014499850 O2 O 0.508459880 1.051175300 1.366818450 O3 O 0.539838220 0.914654920 0.978311880 #END data_TH1_01913 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 3/4-y,1/4+x,1/4+z 3 -x,1/2-y,+z 4 1/4+y,1/4-x,1/4+z 5 1/2+x,1/2+y,1/2+z 6 1/4-y,3/4+x,3/4+z 7 1/2-x,-y,1/2+z 8 3/4+y,3/4-x,3/4+z 9 -x,-y,-z 10 1/4+y,3/4-x,3/4-z 11 +x,1/2+y,-z 12 3/4-y,3/4+x,3/4-z 13 1/2-x,1/2-y,1/2-z 14 3/4+y,1/4-x,1/4-z 15 1/2+x,+y,1/2-z 16 1/4-y,1/4+x,1/4-z _cell_length_a 20.6334 _cell_length_b 20.6334 _cell_length_c 26.1687 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C -0.085153540 0.795071350 0.099006950 C2 C -0.318856700 0.752608330 -0.019477080 C3 C -0.165249960 0.788482450 0.251188140 C4 C -0.145273220 0.731646500 0.027964070 C5 C -0.202982260 0.722783350 -0.000034020 C6 C -0.111609950 0.709872430 0.326793670 C7 C -0.163822420 0.827957970 0.164301560 C8 C -0.195363360 0.788638030 0.302814150 C9 C -0.257736780 0.761506090 0.009803700 C10 C -0.110855810 0.749653350 0.240413720 C11 C -0.261925930 0.666001800 -0.065465140 C12 C -0.254155670 0.809315860 0.048049660 C13 C -0.071973990 0.867190590 0.090865060 C14 C -0.082687900 0.749894820 0.191323480 C15 C -0.185679540 0.867276650 0.117936130 C16 C -0.197873220 0.818033190 0.075415340 C17 C -0.010087990 0.961986780 0.069578730 C18 C -0.143235000 0.778821520 0.065151840 C19 C -0.014225370 0.894157390 0.075254930 C20 C -0.109205160 0.788738820 0.153988010 C21 C -0.060310830 1.073219820 0.073836220 C22 C -0.191248820 0.827662290 0.212237120 C23 C -0.122445620 0.972645080 0.095579610 C24 C -0.126572040 0.906452720 0.101142810 C25 C -0.064095030 1.001634930 0.079687950 C26 C 0.052787470 1.056272200 0.048103410 C27 C -0.163906350 0.746031130 0.339667420 C28 C -0.316265840 0.701562210 -0.057919280 C29 C 0.002716640 1.097124640 0.057193670 N1 N -0.085378840 0.711144940 0.278822570 N2 N -0.206655980 0.675762200 -0.037686640 N3 N 0.047273110 0.990653230 0.053950440 H1 H -0.043014520 0.764801080 0.091073420 H2 H -0.046456360 0.683400840 0.271028700 H3 H -0.103289060 0.701504230 0.020074990 H4 H -0.167420360 0.648107920 -0.044659610 H5 H -0.297141510 0.838317650 0.054701150 H6 H -0.040714060 0.719751150 0.183403520 H7 H -0.227756700 0.897497470 0.125860290 H8 H 0.027740430 0.863992460 0.067358950 H9 H -0.233130900 0.856992490 0.221754040 H10 H -0.163131180 1.004499090 0.103062100 H11 H 0.085855980 0.962190880 0.046738480 H12 H 0.008606040 1.148827480 0.052224180 H13 H -0.359240250 0.692669020 -0.080521410 H14 H -0.183539760 0.743958740 0.377953930 H15 H -0.259083490 0.627891080 -0.093843500 H16 H -0.087596810 0.677946360 0.353648140 H17 H 0.099956470 1.073131460 0.035718530 O1 O -0.242811870 0.822137050 0.312959210 O2 O -0.106849810 1.108618420 0.082478960 O3 O -0.367123340 0.785865000 -0.011458650 #END data_TH1_01914 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 20.8197 _cell_length_b 8.2155 _cell_length_c 36.9755 _cell_angle_alpha 90.0 _cell_angle_beta 115.0319 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.378101500 0.785869970 0.383960420 C2 C 0.607265880 0.737944960 0.334547830 C3 C 0.413630890 0.344041960 0.452802680 C4 C 0.486309550 0.917803310 0.378130940 C5 C 0.541374570 0.901497940 0.365719510 C6 C 0.421709490 0.345564010 0.530002160 C7 C 0.397891540 0.491504980 0.393113790 C8 C 0.425970180 0.187177110 0.474793750 C9 C 0.549404130 0.756545650 0.347759710 C10 C 0.406130610 0.490594570 0.470355580 C11 C 0.642388140 1.015901570 0.359318190 C12 C 0.501649630 0.627708680 0.342332870 C13 C 0.312844140 0.745505470 0.345651890 C14 C 0.394434600 0.638636860 0.449223490 C15 C 0.391797890 0.516671480 0.350845200 C16 C 0.447876500 0.643402870 0.354429340 C17 C 0.196093260 0.782040660 0.293257550 C18 C 0.440400880 0.789628380 0.372423360 C19 C 0.251732640 0.836650200 0.328900050 C20 C 0.390446870 0.637815410 0.411086830 C21 C 0.144470380 0.577818670 0.237429490 C22 C 0.409301350 0.347127610 0.413783300 C23 C 0.265889610 0.546148350 0.292854670 C24 C 0.320247390 0.599254960 0.327642340 C25 C 0.202785720 0.636623310 0.275018530 C26 C 0.079049900 0.821015890 0.241089880 C27 C 0.429369500 0.200489620 0.514871390 C28 C 0.653048800 0.879932020 0.341870160 C29 C 0.082069740 0.682396510 0.222040830 N1 N 0.410418590 0.487176550 0.508759650 N2 N 0.588460820 1.028063840 0.371029560 N3 N 0.133927570 0.870813410 0.275638540 H1 H 0.372362200 0.898714290 0.397843850 H2 H 0.405035550 0.592182360 0.521260830 H3 H 0.480575180 1.030181760 0.391962260 H4 H 0.582618600 1.131666780 0.383888840 H5 H 0.509263410 0.517735190 0.328420430 H6 H 0.388714850 0.751068190 0.463040450 H7 H 0.397532280 0.403993310 0.336985660 H8 H 0.246031100 0.949040520 0.342738070 H9 H 0.415292580 0.232257300 0.401114180 H10 H 0.269385940 0.434748750 0.278078650 H11 H 0.129253320 0.974826520 0.288740740 H12 H 0.037755880 0.646255480 0.194750400 H13 H 0.696201960 0.874049660 0.332937070 H14 H 0.438253010 0.090554030 0.532427990 H15 H 0.675835700 1.122570700 0.364993710 H16 H 0.424074330 0.357844580 0.559707920 H17 H 0.033152110 0.900239420 0.230111460 O1 O 0.432664860 0.058124810 0.460011860 O2 O 0.149275110 0.451329500 0.221075870 O3 O 0.615162900 0.612526960 0.318842590 #END data_TH1_01915 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 +z,+x,+y 3 +y,+z,+x 4 -x,-y,-z 5 -z,-x,-y 6 -y,-z,-x _cell_length_a 21.2617 _cell_length_b 21.2617 _cell_length_c 21.2617 _cell_angle_alpha 116.6857 _cell_angle_beta 116.6857 _cell_angle_gamma 116.6857 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.906575820 0.397586330 0.699790630 C2 C 0.915811130 0.701935870 0.904223350 C3 C 0.603902400 0.148857900 0.323203290 C4 C 1.028022490 0.612723330 0.861967620 C5 C 1.026614120 0.683637780 0.909048400 C6 C 0.622267040 0.101576830 0.191875870 C7 C 0.696711010 0.254703400 0.511772930 C8 C 0.495890650 0.062053940 0.193688170 C9 C 0.918403240 0.628094750 0.855367540 C10 C 0.713334120 0.206262930 0.378949220 C11 C 1.133358250 0.880399210 1.056665500 C12 C 0.811314890 0.500521200 0.753810920 C13 C 0.853842170 0.320986450 0.701001730 C14 C 0.815183890 0.288406000 0.501820360 C15 C 0.705371230 0.292698190 0.598894760 C16 C 0.812517430 0.431163240 0.707733880 C17 C 0.842639410 0.231301080 0.742542260 C18 C 0.921802170 0.488086610 0.762505320 C19 C 0.903036270 0.305418560 0.748852280 C20 C 0.806061350 0.311728800 0.566654710 C21 C 0.669213750 0.095638310 0.681030260 C22 C 0.597395460 0.174552310 0.391837900 C23 C 0.685700000 0.191666910 0.640124600 C24 C 0.744518840 0.263968540 0.646196000 C25 C 0.733714570 0.174003970 0.688212610 C26 C 0.833205930 0.142406720 0.785020610 C27 C 0.514440760 0.043352150 0.132845590 C28 C 1.032474830 0.832756250 1.009381430 C29 C 0.728247130 0.084748490 0.734043430 N1 N 0.719464700 0.180799170 0.311175370 N2 N 1.131851700 0.809200550 1.008963350 N3 N 0.889668110 0.213741510 0.789777240 H1 H 0.990918900 0.441555090 0.742082570 H2 H 0.797856030 0.221975860 0.351246420 H3 H 1.112013960 0.656482650 0.904063730 H4 H 1.209174210 0.848750040 1.047224710 H5 H 0.729520160 0.460545450 0.714566850 H6 H 0.899214840 0.332223840 0.543984450 H7 H 0.621153860 0.248796080 0.556661200 H8 H 0.987045570 0.349221300 0.790964840 H9 H 0.511864020 0.128876490 0.346276140 H10 H 0.601710340 0.146295800 0.598893010 H11 H 0.967617000 0.254826100 0.828609530 H12 H 0.685766520 0.028915480 0.731670030 H13 H 1.036597380 0.891507430 1.049183920 H14 H 0.439224650 -0.018804820 0.038410000 H15 H 1.220813280 0.977335160 1.134750250 H16 H 0.637753660 0.088839100 0.148191610 H17 H 0.878387380 0.135400800 0.824849850 O1 O 0.399681890 0.011107970 0.143454890 O2 O 0.574129230 0.044868610 0.633992620 O3 O 0.822375110 0.655218370 0.858678780 #END data_TH1_01916 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,+y,1/2-z 4 1/2-x,1/2-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,-y,1/2+z 8 1/2+x,1/2+y,1/2-z _cell_length_a 32.0391 _cell_length_b 11.8072 _cell_length_c 14.3842 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.134986950 0.663388680 0.797892810 C2 C 0.290486750 0.785411170 0.978339650 C3 C 0.078568920 0.993887480 0.774431820 C4 C 0.215702310 0.653034090 0.802843960 C5 C 0.252838880 0.684464660 0.848680720 C6 C 0.046670310 1.072136610 0.605965360 C7 C 0.112618020 0.845948310 0.862171300 C8 C 0.059544850 1.108704690 0.771431920 C9 C 0.251531370 0.751742790 0.929404410 C10 C 0.080548670 0.925672130 0.694308650 C11 C 0.327759150 0.678680900 0.857778790 C12 C 0.212580920 0.787362020 0.963890800 C13 C 0.110255900 0.608025300 0.876501950 C14 C 0.098652980 0.816918530 0.697959570 C15 C 0.131719130 0.787804170 0.946971580 C16 C 0.176303840 0.756771410 0.919243510 C17 C 0.069311240 0.464821790 0.952238050 C18 C 0.178054470 0.689173870 0.838242760 C19 C 0.091018680 0.503809620 0.873201510 C20 C 0.114405770 0.778303430 0.781201790 C21 C 0.044492780 0.491026510 1.117133180 C22 C 0.094934970 0.952069800 0.858478150 C23 C 0.087268170 0.637384720 1.034600490 C24 C 0.108466940 0.675576440 0.957525110 C25 C 0.067292100 0.531252030 1.033360380 C26 C 0.028330860 0.320314960 1.026741820 C27 C 0.043778670 1.141964060 0.680393160 C28 C 0.328686840 0.743167300 0.935625370 C29 C 0.025195350 0.379946720 1.106876190 N1 N 0.064418070 0.967056010 0.611697290 N2 N 0.291216370 0.649561450 0.814893170 N3 N 0.049618960 0.360416760 0.951218560 H1 H 0.136357040 0.611238600 0.735397190 H2 H 0.065867280 0.918101190 0.554452770 H3 H 0.217053070 0.601092540 0.740590100 H4 H 0.292078470 0.601432540 0.757120400 H5 H 0.212633960 0.839080790 1.026155730 H6 H 0.100024670 0.764943350 0.635726800 H7 H 0.130351520 0.839883020 1.009368460 H8 H 0.092387020 0.451888510 0.810938070 H9 H 0.092930070 1.006652800 0.918908690 H10 H 0.085132240 0.686485660 1.098099580 H11 H 0.051103530 0.313025410 0.893098680 H12 H 0.008127060 0.345915050 1.165424420 H13 H 0.358109150 0.764778240 0.967938350 H14 H 0.029562370 1.224635430 0.673625060 H15 H 0.355808680 0.646520540 0.825062250 H16 H 0.035136340 1.095368620 0.537796550 H17 H 0.014207500 0.237675640 1.017826070 O1 O 0.057532850 1.169477780 0.840522970 O2 O 0.042363230 0.547706270 1.188513020 O3 O 0.290001250 0.844056750 1.048792980 #END data_TH1_01917 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 +x,-y,1/2+z 3 1/2+x,1/2+y,+z 4 1/2+x,1/2-y,1/2+z _cell_length_a 10.9741 _cell_length_b 19.7735 _cell_length_c 14.6354 _cell_angle_alpha 90.0 _cell_angle_beta 70.5169 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.344673690 0.464670590 0.172504940 C2 C -0.154679950 0.596817060 0.274028390 C3 C 0.318009940 0.332063160 -0.054117920 C4 C 0.210725050 0.575291050 0.202449860 C5 C 0.087592460 0.605549090 0.227392570 C6 C 0.513182060 0.326742650 -0.234040230 C7 C 0.234412040 0.379065000 0.107189180 C8 C 0.302393710 0.285156100 -0.128858580 C9 C -0.024316290 0.565479430 0.247638910 C10 C 0.428588380 0.373039860 -0.073195090 C11 C -0.043134090 0.706077780 0.256290780 C12 C -0.011736400 0.494630180 0.242651890 C13 C 0.327256100 0.416654000 0.257700020 C14 C 0.442390670 0.417330340 -0.001776000 C15 C 0.139338520 0.389473970 0.209583650 C16 C 0.108362350 0.465010390 0.218316090 C17 C 0.378011310 0.364143020 0.388539760 C18 C 0.219969540 0.505833370 0.198161910 C19 C 0.408026140 0.411286250 0.311934530 C20 C 0.345945890 0.419937800 0.087095520 C21 C 0.234591440 0.273245160 0.490006190 C22 C 0.221108670 0.335864580 0.037396870 C23 C 0.186563200 0.329798740 0.352686760 C24 C 0.215708910 0.375780480 0.277888740 C25 C 0.267230050 0.323137500 0.409406570 C26 C 0.430687580 0.312220360 0.519219560 C27 C 0.409378480 0.286010300 -0.220394420 C28 C -0.154496010 0.670499630 0.276593960 C29 C 0.325756930 0.271297640 0.543081990 N1 N 0.523785360 0.369189920 -0.163323720 N2 N 0.074912780 0.675259150 0.232335930 N3 N 0.457223150 0.357470470 0.444475610 H1 H 0.430749610 0.496192960 0.156957370 H2 H 0.602826680 0.398554960 -0.176816260 H3 H 0.296488180 0.606671010 0.186954930 H4 H 0.155116650 0.703831820 0.217815100 H5 H -0.099731770 0.465205910 0.258636780 H6 H 0.528111810 0.448738630 -0.017230130 H7 H 0.053393210 0.357999720 0.225100150 H8 H 0.493761350 0.442689360 0.296424760 H9 H 0.137183750 0.303663310 0.049808450 H10 H 0.102031910 0.297495150 0.370591840 H11 H 0.536440940 0.386862050 0.429415660 H12 H 0.307404890 0.236007550 0.602622020 H13 H -0.246414870 0.696361830 0.295308870 H14 H 0.403823710 0.252981730 -0.277779710 H15 H -0.041081740 0.760825460 0.257838510 H16 H 0.593573450 0.328071710 -0.301526700 H17 H 0.499473930 0.311495270 0.557804830 O1 O 0.206691860 0.249033620 -0.113635060 O2 O 0.138471920 0.237020110 0.509324850 O3 O -0.253401500 0.562754520 0.291905390 #END data_TH1_01918 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 +x,-y,1/2+z 3 1/2+x,1/2+y,+z 4 1/2+x,1/2-y,1/2+z _cell_length_a 8.7862 _cell_length_b 32.2465 _cell_length_c 10.5403 _cell_angle_alpha 90.0 _cell_angle_beta 81.724 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.201090450 0.869312100 0.408828670 C2 C 0.253300010 1.037435150 0.593174230 C3 C 0.222657250 0.801731280 0.758997560 C4 C 0.097117890 0.944540360 0.428459090 C5 C 0.113637660 0.985063390 0.474848140 C6 C 0.004254440 0.741724550 0.846690180 C7 C 0.318964400 0.852849980 0.599986130 C8 C 0.237230400 0.779635150 0.880492910 C9 C 0.234709370 0.994811230 0.543793280 C10 C 0.101629380 0.792733420 0.689220520 C11 C 0.023776680 1.055498410 0.497027180 C12 C 0.339366810 0.963513470 0.565924710 C13 C 0.359267240 0.861657560 0.331263810 C14 C 0.088946350 0.813874690 0.574114850 C15 C 0.425858380 0.886525630 0.536009000 C16 C 0.323419060 0.923945550 0.520725920 C17 C 0.541158400 0.841830220 0.149084390 C18 C 0.201327640 0.914569770 0.451616700 C19 C 0.387569500 0.847232470 0.207138100 C20 C 0.196872230 0.843515120 0.530836060 C21 C 0.826315730 0.845448030 0.156551710 C22 C 0.331164130 0.832183240 0.712308970 C23 C 0.631279540 0.865714100 0.343487360 C24 C 0.481449150 0.871003590 0.400304360 C25 C 0.663883140 0.851022060 0.216770800 C26 C 0.721296190 0.821812980 -0.034479090 C27 C 0.117732810 0.748883820 0.918338620 C28 C 0.137515750 1.066920480 0.563930440 C29 C 0.844492280 0.830062850 0.025221420 N1 N -0.004981550 0.762750920 0.735408860 N2 N 0.010800640 1.015925580 0.453243430 N3 N 0.573595510 0.827372610 0.024399530 H1 H 0.106864340 0.862095900 0.355520370 H2 H -0.091485180 0.756362100 0.685325490 H3 H 0.003275370 0.937338980 0.375359150 H4 H -0.075747540 1.008880870 0.403895160 H5 H 0.431288930 0.972012310 0.619323760 H6 H -0.004890840 0.806697200 0.520983850 H7 H 0.519934480 0.893730300 0.589245710 H8 H 0.293686570 0.840044870 0.154068670 H9 H 0.422958440 0.838386990 0.768248970 H10 H 0.728299150 0.872504360 0.393003140 H11 H 0.485604070 0.820814650 -0.023852430 H12 H 0.959967100 0.825340980 -0.023944410 H13 H 0.144688470 1.098481410 0.597290000 H14 H 0.121895430 0.731734760 1.005956160 H15 H -0.063238190 1.076966000 0.474374250 H16 H -0.085495490 0.719007830 0.873260210 H17 H 0.732528530 0.810367940 -0.131997730 O1 O 0.341894080 0.787043990 0.942729500 O2 O 0.934904690 0.853276330 0.213983980 O3 O 0.358061080 1.046546810 0.653522630 #END data_TH1_01919 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 32.559 _cell_length_b 14.6485 _cell_length_c 33.317 _cell_angle_alpha 90.0 _cell_angle_beta 159.9518 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.239460870 0.609630610 0.873951750 C2 C 0.742109020 0.603171690 1.291398080 C3 C 0.268393800 0.546481430 1.026607400 C4 C 0.420578080 0.688597240 1.006226080 C5 C 0.543093040 0.684509190 1.108538770 C6 C 0.155526250 0.653207980 0.981030130 C7 C 0.312212330 0.517064820 0.997027150 C8 C 0.282206720 0.520685590 1.082206780 C9 C 0.612831370 0.608251170 1.183270540 C10 C 0.199995310 0.622980770 0.952487010 C11 C 0.715300900 0.753621590 1.235668130 C12 C 0.558593080 0.535927600 1.154518800 C13 C 0.192169930 0.520842640 0.812441130 C14 C 0.187490290 0.646802420 0.900217550 C15 C 0.366392340 0.467914600 1.010627930 C16 C 0.439032160 0.539801240 1.054700810 C17 C 0.061696920 0.424827940 0.653901890 C18 C 0.370009530 0.616775860 0.980398130 C19 C 0.093529840 0.512174260 0.697355350 C20 C 0.243264960 0.594054050 0.922761020 C21 C 0.096865990 0.255112330 0.682028560 C22 C 0.324314060 0.493915180 1.047962520 C23 C 0.229893340 0.358616920 0.844088820 C24 C 0.261092200 0.443813150 0.886648740 C25 C 0.129569170 0.347565220 0.726872840 C26 C -0.070108710 0.329942090 0.493911310 C27 C 0.219961130 0.580567410 1.053092960 C28 C 0.787343080 0.682347400 1.311194000 C29 C -0.008722520 0.252922320 0.559376620 N1 N 0.145072580 0.674582780 0.931638620 N2 N 0.596722610 0.755588580 1.137075450 N3 N -0.036993230 0.413740860 0.538584100 H1 H 0.186253340 0.669039360 0.816660710 H2 H 0.096172820 0.729290720 0.878573220 H3 H 0.367547860 0.747761310 0.949137820 H4 H 0.546654700 0.810088440 1.083480700 H5 H 0.614715810 0.478205010 1.213851410 H6 H 0.134500640 0.705972280 0.843145610 H7 H 0.419522210 0.408599150 1.067837660 H8 H 0.040545590 0.571362980 0.640310300 H9 H 0.376334540 0.435450760 1.105420950 H10 H 0.280274870 0.297797760 0.898000050 H11 H -0.085430210 0.469118530 0.486526860 H12 H -0.037185850 0.187611180 0.521485540 H13 H 0.880825960 0.682819700 1.388471900 H14 H 0.226534090 0.565441600 1.090824700 H15 H 0.747289690 0.813014960 1.248902970 H16 H 0.108682940 0.698454630 0.958397410 H17 H -0.148741690 0.329660020 0.402670760 O1 O 0.341488020 0.454255960 1.147113030 O2 O 0.154877440 0.186906430 0.744251580 O3 O 0.804432480 0.537291170 1.357692730 #END data_TH1_01920 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 22.6218 _cell_length_b 19.3841 _cell_length_c 13.8643 _cell_angle_alpha 90.0 _cell_angle_beta 112.4701 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.366705890 0.609331070 0.810762770 C2 C 0.391850180 0.316833390 0.747077000 C3 C 0.191174540 0.607828140 0.864888080 C4 C 0.436024510 0.498605650 0.856502620 C5 C 0.440285590 0.427477750 0.838859590 C6 C 0.182015230 0.673615980 1.037427150 C7 C 0.254389440 0.577135270 0.764936770 C8 C 0.129161110 0.605229170 0.878634960 C9 C 0.387917410 0.391837600 0.766344420 C10 C 0.244306310 0.642628260 0.937022930 C11 C 0.501735780 0.322593380 0.877333900 C12 C 0.331082020 0.428187640 0.711516270 C13 C 0.346088610 0.638583970 0.700427980 C14 C 0.302877860 0.644771340 0.923203710 C15 C 0.269221540 0.544653870 0.676316380 C16 C 0.326835630 0.497608290 0.728637880 C17 C 0.349074000 0.713869480 0.564809080 C18 C 0.379781370 0.532784060 0.801672420 C19 C 0.374058940 0.693172770 0.670315460 C20 C 0.307376090 0.612264010 0.837953200 C21 C 0.269589700 0.700701120 0.379764450 C22 C 0.197259780 0.575099920 0.778548220 C23 C 0.268804600 0.623737170 0.524392720 C24 C 0.293123810 0.603467910 0.627335280 C25 C 0.296351470 0.679339550 0.491235100 C26 C 0.352926610 0.789848130 0.430205090 C27 C 0.129135940 0.641076590 0.971027040 C28 C 0.453199450 0.285283790 0.808762450 C29 C 0.302369010 0.758878170 0.355573130 N1 N 0.238173530 0.674786140 1.021916100 N2 N 0.496149910 0.391565130 0.892717700 N3 N 0.376079720 0.768574600 0.531952510 H1 H 0.407570040 0.636442630 0.867125730 H2 H 0.276252120 0.699657540 1.073432330 H3 H 0.476716200 0.525630070 0.912639700 H4 H 0.533559680 0.417169180 0.944571560 H5 H 0.291635420 0.399267160 0.656245320 H6 H 0.343594450 0.671770180 0.979325520 H7 H 0.228417640 0.517581810 0.620044910 H8 H 0.414759540 0.720169820 0.726478310 H9 H 0.155476440 0.548751350 0.724436350 H10 H 0.228269610 0.598232300 0.465854530 H11 H 0.413800690 0.793208200 0.584730040 H12 H 0.285164740 0.776918960 0.275731910 H13 H 0.459099900 0.230776510 0.798346070 H14 H 0.085406030 0.641067880 0.985447010 H15 H 0.547648480 0.300058430 0.923825750 H16 H 0.182907840 0.700514470 1.106451600 H17 H 0.377881440 0.833124010 0.413716770 O1 O 0.082291840 0.575138450 0.816624090 O2 O 0.223637010 0.671268380 0.314438160 O3 O 0.346714970 0.284835320 0.684204110 #END data_TH1_01921 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 -x,-y,-z 4 +x,-y,1/2+z _cell_length_a 23.1113 _cell_length_b 11.225 _cell_length_c 22.6741 _cell_angle_alpha 90.0 _cell_angle_beta 129.0473 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.584548250 0.105596240 0.092376290 C2 C 0.875562430 0.255563000 0.196533520 C3 C 0.490188850 0.447627480 0.075900700 C4 C 0.686599230 0.099956150 0.077199460 C5 C 0.757613920 0.138363590 0.104214390 C6 C 0.350387990 0.516286700 -0.055236670 C7 C 0.588120830 0.300367550 0.143598330 C8 C 0.461108820 0.566840020 0.074202160 C9 C 0.800597810 0.214482370 0.167528920 C10 C 0.448410210 0.370606510 0.012940700 C11 C 0.854822070 0.137457120 0.093638420 C12 C 0.771722220 0.251895710 0.203634880 C13 C 0.601951630 0.051361200 0.163788670 C14 C 0.476529300 0.257750490 0.015183470 C15 C 0.662879730 0.246295140 0.209504960 C16 C 0.702421940 0.214504180 0.177345370 C17 C 0.600932480 -0.096296990 0.239766340 C18 C 0.659830580 0.138057820 0.113710380 C19 C 0.580156420 -0.059470960 0.169292780 C20 C 0.545594730 0.223875870 0.079981220 C21 C 0.665545150 -0.058950800 0.378213080 C22 C 0.560585630 0.410482180 0.141308340 C23 C 0.664740660 0.091664110 0.296190550 C24 C 0.644510770 0.127758070 0.227452630 C25 C 0.643307030 -0.021084350 0.303604020 C26 C 0.599198720 -0.245410700 0.314800270 C27 C 0.387680610 0.594553850 0.003284530 C28 C 0.898966960 0.210582020 0.154180080 C29 C 0.639871650 -0.177472860 0.378338710 N1 N 0.379151640 0.407409170 -0.051349020 N2 N 0.786169410 0.101715460 0.068787940 N3 N 0.579913700 -0.207198830 0.247231220 H1 H 0.551710750 0.046620270 0.043274270 H2 H 0.349352840 0.352154320 -0.096332240 H3 H 0.653871330 0.041214630 0.028290550 H4 H 0.755315550 0.047256010 0.023491770 H5 H 0.806182830 0.310489150 0.252220590 H6 H 0.443840470 0.198976380 -0.033712310 H7 H 0.695665360 0.305189650 0.258528940 H8 H 0.547443760 -0.118190610 0.120371190 H9 H 0.591359060 0.471832590 0.188812080 H10 H 0.697331860 0.147460610 0.346392160 H11 H 0.549593900 -0.260869870 0.201478870 H12 H 0.654234170 -0.210221180 0.430956660 H13 H 0.953017930 0.237280560 0.172458340 H14 H 0.363427080 0.680041830 -0.001538900 H15 H 0.871261110 0.103136800 0.061484270 H16 H 0.295797140 0.535298910 -0.108348270 H17 H 0.579636670 -0.333660970 0.313798380 O1 O 0.496693070 0.635285550 0.128501140 O2 O 0.702461150 0.005346400 0.434529300 O3 O 0.913882730 0.321960550 0.251636450 #END data_TH1_01922 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,-y,1/2-z 3 -x,1/2+y,1/2-z 4 1/2-x,1/2-y,+z 5 -x,-y,-z 6 1/2-x,+y,1/2+z 7 +x,1/2-y,1/2+z 8 1/2+x,1/2+y,-z _cell_length_a 34.936 _cell_length_b 20.373 _cell_length_c 10.2375 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.457186010 0.707920120 0.273117550 C2 C 0.333287810 0.685182540 -0.101180760 C3 C 0.553750450 0.681571560 0.015790940 C4 C 0.394841170 0.755066960 0.173453820 C5 C 0.365192630 0.747814290 0.081127280 C6 C 0.614928840 0.769404780 0.015025920 C7 C 0.492356690 0.648768620 0.102448030 C8 C 0.586093770 0.669437390 -0.075493890 C9 C 0.364408990 0.693357390 -0.003432820 C10 C 0.553799060 0.736075380 0.100272720 C11 C 0.307237600 0.788582640 -0.016272790 C12 C 0.393675330 0.646102630 0.005338980 C13 C 0.455172380 0.642691500 0.346394720 C14 C 0.522978780 0.747096870 0.186447520 C15 C 0.456398900 0.606816890 0.117936240 C16 C 0.422635720 0.653101860 0.095385710 C17 C 0.452063760 0.570978250 0.532250930 C18 C 0.423082300 0.708019970 0.179733230 C19 C 0.453857700 0.634927210 0.479939340 C20 C 0.492763670 0.703690470 0.186787140 C21 C 0.449731070 0.448164570 0.503474550 C22 C 0.522463270 0.638088020 0.018409870 C23 C 0.452990080 0.525358550 0.313371440 C24 C 0.454743710 0.587735990 0.262141740 C25 C 0.451617970 0.515837470 0.449436830 C26 C 0.448965780 0.500067180 0.719756510 C27 C 0.616665000 0.717994150 -0.068648040 C28 C 0.304794160 0.737434280 -0.100376640 C29 C 0.448447580 0.445006790 0.645633000 N1 N 0.584628060 0.778783680 0.097470860 N2 N 0.336357650 0.794246020 0.072246440 N3 N 0.450714570 0.561456520 0.666114260 H1 H 0.457516830 0.750303810 0.338164650 H2 H 0.584603270 0.817750160 0.158005730 H3 H 0.395182200 0.797277840 0.238261290 H4 H 0.336976500 0.833173840 0.132842960 H5 H 0.392254710 0.604761200 -0.061141930 H6 H 0.523295880 0.789307730 0.251256600 H7 H 0.456070080 0.564500150 0.052980050 H8 H 0.454190250 0.677154820 0.544704140 H9 H 0.523291430 0.596600540 -0.047827100 H10 H 0.452606030 0.481908580 0.252269450 H11 H 0.451037010 0.600981620 0.725187390 H12 H 0.447056820 0.397122450 0.690999340 H13 H 0.281398390 0.734346980 -0.169290400 H14 H 0.641032380 0.711921820 -0.132681880 H15 H 0.286342490 0.827848980 -0.014221270 H16 H 0.637359850 0.805965190 0.021498360 H17 H 0.448031050 0.498695630 0.825478300 O1 O 0.586579960 0.622210410 -0.149929690 O2 O 0.449327140 0.399461570 0.432900090 O3 O 0.332105240 0.638062940 -0.175794860 #END data_TH1_01923 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,+z 3 1/4-x,1/4+y,1/4+z 4 1/4+x,1/4-y,1/4+z 5 +x,1/2+y,1/2+z 6 -x,1/2-y,1/2+z 7 1/4-x,3/4+y,3/4+z 8 1/4+x,3/4-y,3/4+z 9 1/2+x,+y,1/2+z 10 1/2-x,-y,1/2+z 11 3/4-x,1/4+y,3/4+z 12 3/4+x,1/4-y,3/4+z 13 1/2+x,1/2+y,+z 14 1/2-x,1/2-y,+z 15 3/4-x,3/4+y,1/4+z 16 3/4+x,3/4-y,1/4+z _cell_length_a 25.1143 _cell_length_b 58.642 _cell_length_c 11.5765 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.493353090 0.374705800 0.740974710 C2 C 0.306360100 0.374909270 0.447027870 C3 C 0.454553850 0.318204070 0.964256720 C4 C 0.452719440 0.374794150 0.535351040 C5 C 0.406314720 0.374841430 0.466793170 C6 C 0.526561750 0.282855510 1.003168450 C7 C 0.433424260 0.353912170 0.870913770 C8 C 0.438512990 0.299269960 1.042293450 C9 C 0.355578000 0.374857750 0.518435950 C10 C 0.504905760 0.318407050 0.910881580 C11 C 0.365713990 0.374909790 0.278648200 C12 C 0.351732770 0.374823890 0.639709350 C13 C 0.484253180 0.395466410 0.818204060 C14 C 0.519699710 0.336450590 0.837053610 C15 C 0.400046370 0.374732570 0.838556130 C16 C 0.396980370 0.374776780 0.706758980 C17 C 0.505288490 0.430880980 0.911822880 C18 C 0.447689830 0.374762510 0.653802740 C19 C 0.519959150 0.412867210 0.837691950 C20 C 0.484112290 0.353909030 0.817862400 C21 C 0.439021950 0.450018380 1.043530410 C22 C 0.419054480 0.336287770 0.942948930 C23 C 0.419312980 0.413088650 0.943574740 C24 C 0.433564160 0.395492560 0.871253340 C25 C 0.454935940 0.431113570 0.965191200 C26 C 0.527191500 0.466342770 1.004720140 C27 C 0.478802880 0.281624300 1.057158650 C28 C 0.315769600 0.374928150 0.322794190 C29 C 0.479438580 0.467599800 1.058719150 N1 N 0.539755410 0.300586830 0.932012540 N2 N 0.409973800 0.374869350 0.347427090 N3 N 0.540264170 0.448641350 0.933267440 H1 H 0.532466800 0.374693520 0.700068650 H2 H 0.575763300 0.300767040 0.893731510 H3 H 0.491687360 0.374781170 0.494640650 H4 H 0.446317670 0.374856300 0.310659580 H5 H 0.312101290 0.374835110 0.676803980 H6 H 0.558655630 0.336445530 0.796288990 H7 H 0.360991680 0.374742970 0.879399770 H8 H 0.558917570 0.412849030 0.796938880 H9 H 0.380600390 0.335629020 0.985347010 H10 H 0.380861970 0.413767820 0.985977450 H11 H 0.576272280 0.448440020 0.894990060 H12 H 0.470282540 0.481827500 1.114752060 H13 H 0.281542150 0.374959200 0.266093680 H14 H 0.469546640 0.267369610 1.112937300 H15 H 0.373487680 0.374926420 0.186612500 H16 H 0.556986040 0.269912520 1.013160380 H17 H 0.557708170 0.479238530 1.014947650 O1 O 0.394789830 0.298779830 1.089617600 O2 O 0.395312130 0.450527470 1.090907080 O3 O 0.261763560 0.374916810 0.490417890 #END data_TH1_01924 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 33.166 _cell_length_b 13.8484 _cell_length_c 22.6608 _cell_angle_alpha 90.0 _cell_angle_beta 136.3674 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.147093130 0.820424570 0.553140780 C2 C 0.011004550 1.156790800 0.474969430 C3 C 0.199188920 0.904223780 0.432689110 C4 C 0.125281870 0.956749310 0.605113120 C5 C 0.091272570 1.038269720 0.583579880 C6 C 0.315611670 0.895863120 0.520223780 C7 C 0.126519390 0.880091670 0.431587580 C8 C 0.213998760 0.934209570 0.387167680 C9 C 0.047150120 1.070915390 0.498444470 C10 C 0.242721840 0.872228180 0.518080300 C11 C 0.068555770 1.166797480 0.627096760 C12 C 0.037378230 1.021033530 0.434897500 C13 C 0.100162760 0.744132060 0.492268990 C14 C 0.228178550 0.843953440 0.560616390 C15 C 0.065811630 0.879303730 0.395306050 C16 C 0.070530080 0.941458440 0.455796430 C17 C 0.051929290 0.590843410 0.450211770 C18 C 0.114699490 0.909424510 0.541537590 C19 C 0.098550560 0.652777220 0.514505290 C20 C 0.170657760 0.848096100 0.517343000 C21 C -0.041721710 0.557085980 0.296211000 C22 C 0.140794580 0.907655890 0.390172650 C23 C 0.010513820 0.715527830 0.343834710 C24 C 0.055984620 0.776072280 0.406499530 C25 C 0.007656360 0.621756340 0.364560350 C26 C 0.004360810 0.436805720 0.409503240 C27 C 0.275899010 0.927298660 0.438219720 C28 C 0.025488290 1.201917270 0.546545470 C29 C -0.039574090 0.462024380 0.326000620 N1 N 0.300150280 0.868931960 0.559755600 N2 N 0.100797790 1.087518670 0.645982080 N3 N 0.049004580 0.498519970 0.470415360 H1 H 0.181167770 0.795745580 0.619305150 H2 H 0.331228330 0.846013360 0.620853880 H3 H 0.159228340 0.932144810 0.671010290 H4 H 0.132393590 1.064036510 0.706857680 H5 H 0.003095230 1.047987430 0.369976450 H6 H 0.262104850 0.819366660 0.626521000 H7 H 0.031791610 0.903950450 0.329242970 H8 H 0.132500540 0.628215250 0.580415150 H9 H 0.108313460 0.932616930 0.324466980 H10 H -0.024237690 0.737146280 0.277323150 H11 H 0.080730750 0.476551150 0.531742360 H12 H -0.074281390 0.411560450 0.279319970 H13 H 0.000749070 1.264795810 0.533650060 H14 H 0.289505380 0.948102040 0.408729660 H15 H 0.079933830 1.199339430 0.681069980 H16 H 0.361774230 0.890243110 0.559144750 H17 H 0.006694950 0.366529360 0.432828570 O1 O 0.176676080 0.962339870 0.312732600 O2 O -0.080733750 0.582685800 0.221163230 O3 O -0.027655880 1.186397700 0.401116020 #END data_TH1_01925 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,+y,1/2-z 4 1/2-x,1/2-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,-y,1/2+z 8 1/2+x,1/2+y,1/2-z _cell_length_a 24.2997 _cell_length_b 22.9389 _cell_length_c 10.5615 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.230252490 0.223147610 0.743919510 C2 C 0.082074300 0.046970280 0.941093570 C3 C 0.120693090 0.311228280 0.485671590 C4 C 0.186840210 0.170837020 0.936920170 C5 C 0.150411760 0.127553800 0.981202430 C6 C 0.108549030 0.432050620 0.489662570 C7 C 0.163191320 0.224402770 0.570399950 C8 C 0.082201470 0.338673630 0.393870990 C9 C 0.120604640 0.092751270 0.895510260 C10 C 0.150498210 0.345183150 0.572956200 C11 C 0.108378110 0.077023560 1.155708510 C12 C 0.127631960 0.101724870 0.764696820 C13 C 0.267567650 0.188112270 0.655827310 C14 C 0.186892750 0.318694840 0.659567990 C15 C 0.175638040 0.159406750 0.583565380 C16 C 0.163166290 0.143950340 0.721305580 C17 C 0.352647900 0.153314200 0.568266080 C18 C 0.192854220 0.178598660 0.808372390 C19 C 0.324236060 0.188335350 0.656382360 C20 C 0.192877280 0.259005910 0.657554050 C21 C 0.353137360 0.081506770 0.387608540 C22 C 0.127689870 0.250331360 0.485931720 C23 C 0.265721070 0.119313070 0.482745390 C24 C 0.237922140 0.153468810 0.568674010 C25 C 0.323623380 0.118613620 0.480973110 C26 C 0.438336040 0.119046060 0.481997520 C27 C 0.078683020 0.401950970 0.403345940 C28 C 0.078507610 0.042102080 1.078441580 C29 C 0.412939500 0.084698580 0.395588300 N1 N 0.143525360 0.405101860 0.572477390 N2 N 0.143401170 0.118631830 1.109881930 N3 N 0.409628730 0.152541560 0.566289860 H1 H 0.253144650 0.249869260 0.811139630 H2 H 0.164893790 0.429312960 0.635013290 H3 H 0.209649180 0.197464560 1.003844000 H4 H 0.164768200 0.143586220 1.171026490 H5 H 0.104087790 0.074223140 0.701198000 H6 H 0.209703550 0.345294100 0.726541670 H7 H 0.152777030 0.132728540 0.516447500 H8 H 0.347025910 0.214960150 0.723345800 H9 H 0.104153900 0.225421820 0.417557340 H10 H 0.244588210 0.092119360 0.414321260 H11 H 0.430312960 0.177405410 0.628835350 H12 H 0.436806150 0.058700150 0.330143530 H13 H 0.051143040 0.009579890 1.117600660 H14 H 0.051354730 0.424536430 0.339103700 H15 H 0.106277770 0.074043270 1.257949900 H16 H 0.106479070 0.479059400 0.498110550 H17 H 0.482710650 0.121982000 0.489350250 O1 O 0.055834690 0.309821430 0.317054570 O2 O 0.328576630 0.050962170 0.310709740 O3 O 0.055702670 0.016194080 0.867893860 #END data_TH1_01926 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,1/2-z 3 -x,1/2+y,-z 4 1/2-x,-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,1/2+z 7 +x,1/2-y,+z 8 1/2+x,+y,1/2-z _cell_length_a 6.9259 _cell_length_b 26.7032 _cell_length_c 46.3368 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.927090140 0.935399230 0.592868220 C2 C 0.523907350 0.840883990 0.497650640 C3 C 0.641811440 0.863325030 0.664448400 C4 C 0.940693610 0.887384080 0.544347450 C5 C 0.837504800 0.864776140 0.521580820 C6 C 0.850962790 0.818076090 0.708739460 C7 C 0.638326840 0.908946720 0.619440860 C8 C 0.533954520 0.839183800 0.688457240 C9 C 0.634284310 0.864605940 0.521542190 C10 C 0.845002010 0.863498540 0.663932210 C11 C 0.838735970 0.820128070 0.476507410 C12 C 0.535082550 0.887345030 0.544579870 C13 C 0.841608680 0.988134520 0.593130310 C14 C 0.945787050 0.886509550 0.641059600 C15 C 0.551497550 0.935587210 0.593310840 C16 C 0.635554570 0.909426460 0.566818930 C17 C 0.842871440 1.078060950 0.593418940 C18 C 0.839623520 0.909339690 0.566593190 C19 C 0.944338410 1.032286410 0.593151380 C20 C 0.842393200 0.908858290 0.619185180 C21 C 0.531103420 1.126755440 0.593942920 C22 C 0.540202560 0.886471360 0.641783000 C23 C 0.538750560 1.032977750 0.593630350 C24 C 0.637539980 0.988266160 0.593370900 C25 C 0.639673150 1.078715890 0.593659580 C26 C 0.847493220 1.168112240 0.593710050 C27 C 0.655859310 0.816586500 0.710542410 C28 C 0.643466210 0.818664080 0.475155730 C29 C 0.652342910 1.171366510 0.593950190 N1 N 0.944600690 0.840688700 0.686267030 N2 N 0.934734460 0.842359020 0.498883690 N3 N 0.941801100 1.123130970 0.593451330 H1 H 1.084537010 0.935318320 0.592683280 H2 H 1.089985770 0.840857960 0.685854030 H3 H 1.097522770 0.887310490 0.544172120 H4 H 1.080145070 0.842522150 0.498956440 H5 H 0.378659680 0.886578320 0.543914270 H6 H 1.102615410 0.886438040 0.640866250 H7 H 0.394288780 0.935664320 0.593496540 H8 H 1.101167050 1.032192650 0.592969060 H9 H 0.383869120 0.885697000 0.642814900 H10 H 0.382391600 1.034754090 0.593821890 H11 H 1.087193550 1.122574010 0.593279180 H12 H 0.581970390 1.207521680 0.594154480 H13 H 0.571735190 0.800788980 0.457162830 H14 H 0.586026950 0.798403080 0.728599380 H15 H 0.929940620 0.803834050 0.460001640 H16 H 0.943888760 0.801499880 0.724934550 H17 H 0.939930510 1.200832320 0.593710740 O1 O 0.356824470 0.838624820 0.689294360 O2 O 0.353955460 1.128113220 0.594164250 O3 O 0.346711060 0.840331980 0.497228130 #END data_TH1_01927 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,-z _cell_length_a 13.9303 _cell_length_b 15.702 _cell_length_c 14.3826 _cell_angle_alpha 90.0 _cell_angle_beta 97.1921 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.323872640 0.814043800 0.293506520 C2 C 0.171489110 0.814069290 0.650728560 C3 C 0.163428160 1.024886540 0.159140420 C4 C 0.355041680 0.814051230 0.474849920 C5 C 0.315235440 0.814064360 0.560287840 C6 C 0.255850810 1.156685790 0.075632460 C7 C 0.173420470 0.891688860 0.243805370 C8 C 0.103561960 1.095544690 0.114072160 C9 C 0.214300760 0.814062030 0.561066740 C10 C 0.264560200 1.024072830 0.159923470 C11 C 0.338528340 0.814125720 0.728816770 C12 C 0.153429500 0.814054930 0.475252810 C13 C 0.274914100 0.736440930 0.244091260 C14 C 0.320614170 0.956738580 0.202852380 C15 C 0.137067090 0.814048580 0.293030350 C16 C 0.192151880 0.814045640 0.391798070 C17 C 0.264540130 0.604020510 0.159902150 C18 C 0.293640540 0.814041900 0.392000940 C19 C 0.320600170 0.671348180 0.202839230 C20 C 0.274919520 0.891643780 0.244094250 C21 C 0.103540130 0.532550100 0.114064690 C22 C 0.118826910 0.957458870 0.201869440 C23 C 0.118816590 0.670633410 0.201869420 C24 C 0.173414430 0.736400060 0.243804870 C25 C 0.163409540 0.603207550 0.159128300 C26 C 0.255819010 0.471422550 0.075581830 C27 C 0.158403080 1.161332750 0.072419600 C28 C 0.242203900 0.814122680 0.734478890 C29 C 0.158372450 0.466776840 0.072379200 N1 N 0.308248610 1.090518200 0.117819970 N2 N 0.374957340 0.814091790 0.644847620 N3 N 0.308222600 0.537584350 0.117776550 H1 H 0.402180790 0.814045780 0.293706430 H2 H 0.380620950 1.089805510 0.118461560 H3 H 0.433038340 0.814055860 0.475017490 H4 H 0.447156960 0.814098340 0.644124720 H5 H 0.076058760 0.814062610 0.478235310 H6 H 0.398617080 0.956713830 0.203068780 H7 H 0.058877420 0.814053550 0.292831270 H8 H 0.398601690 0.671372390 0.203045160 H9 H 0.040850970 0.959959630 0.200070690 H10 H 0.040841100 0.668137530 0.200076370 H11 H 0.380594250 0.538296580 0.118412050 H12 H 0.118950920 0.413597050 0.038460510 H13 H 0.215624770 0.814153910 0.801984330 H14 H 0.118988850 1.214525160 0.038520430 H15 H 0.392142400 0.814153550 0.790251050 H16 H 0.297821950 1.204939970 0.045084830 H17 H 0.297783570 0.423177670 0.045011770 O1 O 0.015301770 1.097422330 0.112675580 O2 O 0.015274930 0.530695920 0.112628040 O3 O 0.083677920 0.814095030 0.652878700 #END data_TH1_01928 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 21.8804 _cell_length_b 13.9188 _cell_length_c 18.9311 _cell_angle_alpha 90.0 _cell_angle_beta 107.7527 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.079166660 0.121357120 0.828464090 C2 C 0.193414060 0.488748310 0.797525780 C3 C 0.050392100 0.161770260 1.042017410 C4 C 0.080615100 0.273109010 0.749820850 C5 C 0.109687640 0.362058700 0.744372380 C6 C -0.067970460 0.125755790 1.063590270 C7 C 0.116158800 0.165300380 0.960165100 C8 C 0.043922680 0.177231200 1.117133100 C9 C 0.162360540 0.395072230 0.802644330 C10 C -0.001847020 0.129665150 0.982816570 C11 C 0.113964530 0.504932040 0.674596090 C12 C 0.185710230 0.338028060 0.866604390 C13 C 0.136394240 0.052892930 0.845524300 C14 C 0.004835190 0.115233280 0.911818500 C15 C 0.176459980 0.180751550 0.936955130 C16 C 0.157394160 0.251196080 0.872020400 C17 C 0.195932470 -0.087244350 0.832160500 C18 C 0.104531240 0.218877600 0.813097070 C19 C 0.139210120 -0.032137270 0.809460080 C20 C 0.063318340 0.133033930 0.901192190 C21 C 0.309005240 -0.113474610 0.915199320 C22 C 0.109548960 0.179342460 1.029423480 C23 C 0.244598930 0.031241480 0.926543790 C24 C 0.189275740 0.085117420 0.904465900 C25 C 0.248937610 -0.055971430 0.890773930 C26 C 0.254680210 -0.228119550 0.817818330 C27 C -0.019693060 0.156493480 1.122841130 C28 C 0.164711870 0.540824020 0.728563240 C29 C 0.307333220 -0.202171450 0.873731760 N1 N -0.060004690 0.112435850 0.995378580 N2 N 0.086804910 0.418362920 0.681505030 N3 N 0.200339680 -0.173105730 0.797068070 H1 H 0.038379830 0.096461520 0.782986400 H2 H -0.097318870 0.089465840 0.952939230 H3 H 0.039986170 0.248285670 0.704535550 H4 H 0.049108980 0.394602700 0.639879600 H5 H 0.226314550 0.365466680 0.910478970 H6 H -0.035778380 0.090436330 0.866502720 H7 H 0.217181870 0.205613530 0.982366330 H8 H 0.098573200 -0.056917810 0.764166160 H9 H 0.148828320 0.203998090 1.076140300 H10 H 0.286231150 0.053321970 0.971466110 H11 H 0.162354390 -0.195345170 0.755142280 H12 H 0.349604190 -0.247258020 0.888846050 H13 H 0.185133740 0.609554780 0.721440370 H14 H -0.027506670 0.166347980 1.176100890 H15 H 0.092007980 0.542568080 0.622995070 H16 H -0.115540900 0.109989190 1.066763070 H17 H 0.252545160 -0.293732020 0.786387750 O1 O 0.088893650 0.205216830 1.169455990 O2 O 0.355731940 -0.087450050 0.966199900 O3 O 0.239369050 0.518797000 0.847739380 #END data_TH1_01929 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,+z 3 1/4-x,1/4+y,1/4+z 4 1/4+x,1/4-y,1/4+z 5 +x,1/2+y,1/2+z 6 -x,1/2-y,1/2+z 7 1/4-x,3/4+y,3/4+z 8 1/4+x,3/4-y,3/4+z 9 1/2+x,+y,1/2+z 10 1/2-x,-y,1/2+z 11 3/4-x,1/4+y,3/4+z 12 3/4+x,1/4-y,3/4+z 13 1/2+x,1/2+y,+z 14 1/2-x,1/2-y,+z 15 3/4-x,3/4+y,1/4+z 16 3/4+x,3/4-y,1/4+z _cell_length_a 32.6325 _cell_length_b 15.8025 _cell_length_c 25.4132 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.823473780 0.530463240 0.644626400 C2 C 0.701710160 0.299635050 0.728470430 C3 C 0.932942300 0.419938240 0.710444520 C4 C 0.761420100 0.431509340 0.628791230 C5 C 0.732307010 0.375731910 0.650651970 C6 C 1.000781840 0.382926860 0.647887340 C7 C 0.864062810 0.474546800 0.718028770 C8 C 0.969654470 0.381897510 0.735782650 C9 C 0.732262210 0.358339260 0.704970060 C10 C 0.932208220 0.437088970 0.656105030 C11 C 0.674667120 0.282776360 0.638983670 C12 C 0.761727210 0.397424360 0.737282290 C13 C 0.817216510 0.609808670 0.678012140 C14 C 0.897231830 0.473184000 0.632494720 C15 C 0.824049100 0.499368480 0.745145230 C16 C 0.790165930 0.451877560 0.716014690 C17 C 0.806332950 0.757411440 0.695609310 C18 C 0.789872110 0.468803820 0.661404140 C19 C 0.811709670 0.690815500 0.659334780 C20 C 0.863727170 0.491456930 0.663416970 C21 C 0.800937080 0.811213300 0.788727480 C22 C 0.898227780 0.439319330 0.741005430 C23 C 0.812271050 0.658038200 0.767978510 C24 C 0.817525550 0.592962550 0.732632370 C25 C 0.806576410 0.741496100 0.750101010 C26 C 0.795437370 0.905502490 0.712333070 C27 C 1.003487150 0.364867580 0.699871300 C28 C 0.672942750 0.263352910 0.690846280 C29 C 0.795354320 0.894523720 0.765190170 N1 N 0.966416560 0.417944320 0.626130920 N2 N 0.703279340 0.337158820 0.618949820 N3 N 0.800726490 0.839608150 0.678131880 H1 H 0.823233710 0.543494840 0.602488930 H2 H 0.965824390 0.430270510 0.587257040 H3 H 0.761192560 0.444505200 0.586820960 H4 H 0.703369500 0.349691470 0.580094210 H5 H 0.760880300 0.382714490 0.778930880 H6 H 0.896978770 0.486175260 0.590524090 H7 H 0.824290720 0.486351000 0.787218290 H8 H 0.811474860 0.703775180 0.617360240 H9 H 0.899763670 0.425353560 0.782720560 H10 H 0.812307580 0.647879460 0.810163190 H11 H 0.800563440 0.850851140 0.639124380 H12 H 0.791098170 0.947943660 0.791227830 H13 H 0.649935710 0.220084690 0.705494930 H14 H 1.031102270 0.337162740 0.715903940 H15 H 0.653557820 0.256463040 0.610448580 H16 H 1.025592310 0.370726850 0.620607430 H17 H 0.791336380 0.966900240 0.694129490 O1 O 0.970888800 0.366449150 0.783092490 O2 O 0.801066760 0.798632810 0.836390670 O3 O 0.701176150 0.283636660 0.775731100 #END data_TH1_01930 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,1/2+y,1/2-z 4 1/2-x,-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,1/2-y,1/2+z 8 1/2+x,+y,1/2-z _cell_length_a 18.5959 _cell_length_b 14.8827 _cell_length_c 20.0912 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.106751150 0.733392270 0.478499280 C2 C 0.173939530 0.500960250 0.255315060 C3 C 0.031832530 0.967550910 0.372640260 C4 C 0.093643690 0.579039660 0.420217500 C5 C 0.111170530 0.524576320 0.365131800 C6 C -0.098848940 1.048978810 0.403963400 C7 C 0.118914310 0.850406040 0.393288540 C8 C 0.009378580 1.048096540 0.334089440 C9 C 0.155090330 0.557770910 0.313647580 C10 C -0.011610350 0.932765100 0.423893850 C11 C 0.101420570 0.383050630 0.308071830 C12 C 0.181362730 0.646262170 0.317848060 C13 C 0.181070850 0.761855100 0.503096090 C14 C 0.010220640 0.856357430 0.460134110 C15 C 0.188024940 0.796352490 0.383994450 C16 C 0.164309870 0.699516130 0.371572740 C17 C 0.276054110 0.785806970 0.582104890 C18 C 0.120155680 0.665354690 0.422939030 C19 C 0.205664730 0.756510750 0.567624560 C20 C 0.074784120 0.816158410 0.444640530 C21 C 0.394932060 0.851110650 0.546133080 C22 C 0.097521640 0.924989100 0.357972130 C23 C 0.293946900 0.824628620 0.465999580 C24 C 0.225260170 0.796070900 0.451775140 C25 C 0.320610350 0.820015800 0.531460970 C26 C 0.370439480 0.809247110 0.662072040 C27 C -0.059640300 1.085799960 0.354126300 C28 C 0.143347310 0.410825220 0.256930120 C29 C 0.416011370 0.842808110 0.615731440 N1 N -0.076228000 0.974792580 0.438213680 N2 N 0.085381110 0.437472490 0.360853330 N3 N 0.302437520 0.781356990 0.646480520 H1 H 0.072678770 0.707000780 0.518113700 H2 H -0.107227190 0.949789000 0.474907820 H3 H 0.059704950 0.552779110 0.459686240 H4 H 0.053961070 0.413861300 0.397746410 H5 H 0.215028680 0.669817470 0.277405170 H6 H -0.023700580 0.830045710 0.499597140 H7 H 0.222040990 0.822706090 0.344437130 H8 H 0.171710560 0.730224940 0.607072710 H9 H 0.129731510 0.953413910 0.318236590 H10 H 0.329578340 0.851300350 0.428143920 H11 H 0.270462800 0.756857070 0.682640090 H12 H 0.469495630 0.864323930 0.629633510 H13 H 0.155061310 0.366168200 0.215868320 H14 H -0.079003840 1.144518880 0.327959070 H15 H 0.078229810 0.316345420 0.310143820 H16 H -0.150232660 1.076045560 0.419543780 H17 H 0.385142040 0.802567580 0.714004590 O1 O 0.046490830 1.079429420 0.289210910 O2 O 0.434601970 0.881171180 0.502673950 O3 O 0.212133610 0.528680030 0.209912810 #END data_TH1_01931 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,-z _cell_length_a 18.8305 _cell_length_b 13.0697 _cell_length_c 11.5981 _cell_angle_alpha 90.0 _cell_angle_beta 66.9306 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.180378950 1.107558930 0.245221430 C2 C 0.397702360 0.993755920 -0.251097820 C3 C 0.172258840 0.824832850 0.441928030 C4 C 0.305068720 1.147184300 0.051089360 C5 C 0.356605170 1.116945810 -0.069403100 C6 C 0.193020480 0.821079010 0.667014430 C7 C 0.165146180 0.921433410 0.269231810 C8 C 0.168704280 0.724610290 0.504645270 C9 C 0.343758530 1.026416360 -0.124091710 C10 C 0.185773490 0.916143400 0.494418760 C11 C 0.471759160 1.148645880 -0.252807560 C12 C 0.278645740 0.966276750 -0.056803640 C13 C 0.103337180 1.108330940 0.230168410 C14 C 0.189016180 1.010756200 0.434143520 C15 C 0.155332450 0.939881990 0.146240180 C16 C 0.228286100 0.995667660 0.060808890 C17 C -0.018350630 1.175319480 0.243315290 C18 C 0.241855830 1.086761160 0.114648100 C19 C 0.050331740 1.186844420 0.263537970 C20 C 0.178754380 1.012567260 0.322951910 C21 C -0.104867840 1.071988960 0.168070360 C22 C 0.161996910 0.829160280 0.328196110 C23 C 0.022624410 1.006138130 0.156719330 C24 C 0.089688790 1.017249720 0.176393740 C25 C -0.032649380 1.085014550 0.189842160 C26 C -0.139993110 1.243892440 0.257389180 C27 C 0.180240870 0.730553310 0.621602210 C28 C 0.462768980 1.062568100 -0.310715000 C29 C -0.157281170 1.159102540 0.206410300 N1 N 0.195853100 0.911643120 0.606350110 N2 N 0.420741910 1.175960800 -0.135833940 N3 N -0.072854860 1.252807690 0.275829290 H1 H 0.190880490 1.177846000 0.286716020 H2 H 0.205515140 0.977072660 0.643741310 H3 H 0.315508800 1.217188130 0.092457160 H4 H 0.429823430 1.240703800 -0.096519080 H5 H 0.270388730 0.897029550 -0.101491350 H6 H 0.199475280 1.080786920 0.475440290 H7 H 0.144850510 0.869697010 0.104811940 H8 H 0.060807510 1.256843000 0.304875440 H9 H 0.151692550 0.757524210 0.290232800 H10 H 0.009895960 0.937586060 0.115762550 H11 H -0.062504590 1.317356960 0.314079070 H12 H -0.210890550 1.154359110 0.193030670 H13 H 0.504143690 1.043035930 -0.403308850 H14 H 0.178332640 0.660180160 0.671795730 H15 H 0.519713280 1.200692600 -0.295617820 H16 H 0.201715960 0.827005480 0.753726190 H17 H -0.178203200 1.309356820 0.286433980 O1 O 0.157002900 0.644155290 0.460362230 O2 O -0.118409850 0.993829600 0.121600230 O3 O 0.387518470 0.915074590 -0.300370490 #END data_TH1_01932 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,1/2+y,1/2-z 4 1/2-x,-y,1/2+z _cell_length_a 8.7756 _cell_length_b 28.7222 _cell_length_c 11.5576 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.157539880 0.868540300 0.743865330 C2 C -0.006080510 0.679544630 0.869392450 C3 C 0.155682690 0.932345500 1.081750480 C4 C 0.213370230 0.780115780 0.732494650 C5 C 0.169943260 0.734680560 0.764850070 C6 C 0.401214360 0.985340460 1.159652800 C7 C 0.039900700 0.885816580 0.931498490 C8 C 0.147252780 0.953325150 1.199200120 C9 C 0.040827860 0.727298240 0.834726860 C10 C 0.284354640 0.938931080 1.010917570 C11 C 0.214622650 0.652113410 0.758268940 C12 C -0.044624340 0.765946170 0.872014730 C13 C 0.011298580 0.886960040 0.688681560 C14 C 0.291111550 0.918878960 0.899681060 C15 C -0.081580530 0.855835700 0.873092690 C16 C -0.002406420 0.810315830 0.840524900 C17 C -0.144589380 0.923394490 0.543899930 C18 C 0.127498070 0.817245890 0.770313200 C19 C -0.000320370 0.908322470 0.582381980 C20 C 0.169783810 0.892702880 0.861238480 C21 C -0.427651000 0.932491330 0.573255750 C22 C 0.033502880 0.905415980 1.040041140 C23 C -0.259388540 0.894800050 0.721144740 C24 C -0.118672850 0.880069290 0.758846580 C25 C -0.274919660 0.916744210 0.612923780 C26 C -0.298554760 0.960002410 0.397769950 C27 C 0.280958490 0.980365750 1.232062060 C28 C 0.091835940 0.642611220 0.825229500 C29 C -0.428297040 0.954678770 0.459847020 N1 N 0.404418070 0.965448550 1.052201460 N2 N 0.253835050 0.696580210 0.728309590 N3 N -0.160221150 0.945004730 0.437443900 H1 H 0.257782300 0.873866030 0.689698170 H2 H 0.496372610 0.970115930 1.001371430 H3 H 0.313213870 0.785436180 0.678544150 H4 H 0.346183050 0.701943830 0.678322100 H5 H -0.143377580 0.759096090 0.925722820 H6 H 0.390937470 0.924174310 0.845696280 H7 H -0.181664140 0.850518020 0.927185640 H8 H 0.099552860 0.913624740 0.528452030 H9 H -0.063899270 0.901004550 1.096671280 H10 H -0.361891670 0.890200890 0.772219400 H11 H -0.066813050 0.949727840 0.388198300 H12 H -0.536032520 0.966922330 0.426089710 H13 H 0.063780820 0.607050680 0.847446010 H14 H 0.281850970 0.996536840 1.316569510 H15 H 0.288666110 0.625141500 0.724655840 H16 H 0.501520060 1.005293340 1.182548330 H17 H -0.296794890 0.976394670 0.313377390 O1 O 0.036087390 0.947977240 1.262275580 O2 O -0.542636880 0.927024960 0.632183290 O3 O -0.118250680 0.672387650 0.930297480 #END data_TH1_01933 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 +z,+x,+y 3 +y,+z,+x 4 -x,-y,-z 5 -z,-x,-y 6 -y,-z,-x _cell_length_a 20.4064 _cell_length_b 20.4064 _cell_length_c 20.4064 _cell_angle_alpha 114.0799 _cell_angle_beta 114.0799 _cell_angle_gamma 114.0799 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.624652170 0.944392050 0.212756780 C2 C 1.019373440 1.278635100 0.413399430 C3 C 0.458412990 0.990909060 0.059195380 C4 C 0.788018610 1.012057460 0.254610670 C5 C 0.883568340 1.095156880 0.304450330 C6 C 0.289229830 0.839094250 -0.143197870 C7 C 0.594385390 1.047288870 0.206653980 C8 C 0.404744700 1.012208750 0.011092290 C9 C 0.918743190 1.190451170 0.360516010 C10 C 0.425025760 0.896390030 0.004297790 C11 C 1.037302010 1.163365520 0.346432480 C12 C 0.857168760 1.201785480 0.366215600 C13 C 0.627811720 0.975934570 0.296780250 C14 C 0.476490640 0.877018270 0.050682450 C15 C 0.687908210 1.119731810 0.315887230 C16 C 0.763889900 1.120764700 0.317617900 C17 C 0.608374210 0.961051800 0.399743050 C18 C 0.729470790 1.025475560 0.261571550 C19 C 0.601061970 0.920951590 0.319355060 C20 C 0.560063300 0.952042300 0.150668830 C21 C 0.650504490 1.098881220 0.541110230 C22 C 0.544058000 1.066059570 0.161258000 C23 C 0.669267120 1.110217350 0.431283830 C24 C 0.662173930 1.071196270 0.352847460 C25 C 0.642479870 1.055824780 0.456174210 C26 C 0.588324580 0.944572550 0.501916340 C27 C 0.317355700 0.928260820 -0.094737920 C28 C 1.075590200 1.256937430 0.401540990 C29 C 0.620516340 1.035173840 0.559127200 N1 N 0.340721080 0.822583240 -0.096131510 N2 N 0.944322540 1.084229220 0.298958410 N3 N 0.582056090 0.907691880 0.424405760 H1 H 0.598134030 0.870889840 0.169521240 H2 H 0.316963280 0.755006810 -0.135268240 H3 H 0.761574520 0.938830340 0.211534330 H4 H 0.919000450 1.015974850 0.258795440 H5 H 0.886416520 1.276106700 0.409960800 H6 H 0.450104110 0.803815930 0.007646240 H7 H 0.714383680 1.193122000 0.359050970 H8 H 0.574644510 0.847737420 0.276270120 H9 H 0.567836210 1.138009370 0.201432720 H10 H 0.695231790 1.182938830 0.476164030 H11 H 0.557670670 0.839893510 0.383925980 H12 H 0.624630940 1.062278570 0.619935200 H13 H 1.149414200 1.318012160 0.438206260 H14 H 0.275052730 0.938996360 -0.134067370 H15 H 1.077950130 1.145813800 0.336781380 H16 H 0.224539700 0.775880620 -0.221786530 H17 H 0.565739130 0.896206230 0.514169130 O1 O 0.432688510 1.094136550 0.057671110 O2 O 0.680040600 1.181366730 0.591191940 O3 O 1.051375630 1.362322350 0.462629200 #END data_TH1_01934 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 3/4-y,1/4+x,1/4+z 3 -x,1/2-y,+z 4 1/4+y,1/4-x,1/4+z 5 1/2+x,1/2+y,1/2+z 6 1/4-y,3/4+x,3/4+z 7 1/2-x,-y,1/2+z 8 3/4+y,3/4-x,3/4+z 9 -x,-y,-z 10 1/4+y,3/4-x,3/4-z 11 +x,1/2+y,-z 12 3/4-y,3/4+x,3/4-z 13 1/2-x,1/2-y,1/2-z 14 3/4+y,1/4-x,1/4-z 15 1/2+x,+y,1/2-z 16 1/4-y,1/4+x,1/4-z _cell_length_a 24.317 _cell_length_b 24.317 _cell_length_c 18.7202 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.255616480 0.720159940 0.022066110 C2 C 0.404695990 0.696943990 -0.217860030 C3 C 0.187828400 0.880135330 -0.024468220 C4 C 0.291340120 0.662237720 -0.084357690 C5 C 0.328230070 0.658115490 -0.142221040 C6 C 0.074622320 0.898092280 -0.026557150 C7 C 0.264236450 0.817967110 -0.007877750 C8 C 0.167346010 0.936348490 -0.040902670 C9 C 0.365597430 0.700830800 -0.156992320 C10 C 0.151150580 0.836724260 -0.010213620 C11 C 0.363494580 0.606713330 -0.241955460 C12 C 0.365675890 0.747845880 -0.113162160 C13 C 0.294600370 0.731552460 0.084322940 C14 C 0.171031150 0.783583650 0.005318400 C15 C 0.324271240 0.799690590 -0.004104440 C16 C 0.329699550 0.751941390 -0.056666340 C17 C 0.334216220 0.719855730 0.200839740 C18 C 0.292386400 0.708747010 -0.042413590 C19 C 0.295409410 0.704181090 0.148710630 C20 C 0.226959880 0.774735640 0.006344670 C21 C 0.412711860 0.779702670 0.241959210 C22 C 0.244758350 0.869807020 -0.023023910 C23 C 0.369764110 0.790000350 0.121081820 C24 C 0.331915250 0.774759680 0.070142090 C25 C 0.371604820 0.762811290 0.187396980 C26 C 0.373266720 0.707439280 0.317760020 C27 C 0.107640550 0.941602350 -0.040730750 C28 C 0.400435870 0.646265630 -0.259057970 C29 C 0.410337050 0.748360590 0.308249190 N1 N 0.095147630 0.847013200 -0.011676010 N2 N 0.328239490 0.611903630 -0.185457700 N3 N 0.336121070 0.693177480 0.266152490 H1 H 0.226835010 0.686822050 0.033034520 H2 H 0.068978140 0.815890960 -0.001459230 H3 H 0.262663760 0.629040940 -0.073414960 H4 H 0.301464960 0.581391100 -0.174792790 H5 H 0.394936360 0.780003990 -0.125947710 H6 H 0.142378010 0.750363990 0.016246920 H7 H 0.353006270 0.832979840 -0.015060060 H8 H 0.266732720 0.670978230 0.159620740 H9 H 0.271910600 0.904093980 -0.034225500 H10 H 0.399095260 0.822895360 0.112387220 H11 H 0.309329230 0.662453540 0.275656980 H12 H 0.439199290 0.758677160 0.350114840 H13 H 0.427780030 0.640943200 -0.304096810 H14 H 0.090146900 0.981509790 -0.052319620 H15 H 0.359733200 0.568795050 -0.271923420 H16 H 0.030187570 0.901202620 -0.026185930 H17 H 0.370884010 0.683706450 0.366627190 O1 O 0.198661100 0.974734860 -0.053493650 O2 O 0.445644730 0.817062650 0.231266940 O3 O 0.437576060 0.733750450 -0.231624690 #END data_TH1_01935 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,+z 3 1/4-x,1/4+y,1/4+z 4 1/4+x,1/4-y,1/4+z 5 +x,1/2+y,1/2+z 6 -x,1/2-y,1/2+z 7 1/4-x,3/4+y,3/4+z 8 1/4+x,3/4-y,3/4+z 9 1/2+x,+y,1/2+z 10 1/2-x,-y,1/2+z 11 3/4-x,1/4+y,3/4+z 12 3/4+x,1/4-y,3/4+z 13 1/2+x,1/2+y,+z 14 1/2-x,1/2-y,+z 15 3/4-x,3/4+y,1/4+z 16 3/4+x,3/4-y,1/4+z _cell_length_a 40.3685 _cell_length_b 24.5082 _cell_length_c 12.3067 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.386833200 0.374775010 0.535915020 C2 C 0.518381880 0.395185730 0.350924220 C3 C 0.327879890 0.412437310 0.253341390 C4 C 0.445175170 0.333796050 0.504221690 C5 C 0.476898490 0.340265480 0.458043090 C6 C 0.276204160 0.344738760 0.187042520 C7 C 0.372154400 0.431900330 0.379539620 C8 C 0.308584350 0.427949160 0.155159900 C9 C 0.485008710 0.387903880 0.399973490 C10 C 0.320379910 0.364702840 0.311977120 C11 C 0.531552140 0.304851440 0.425278320 C12 C 0.460987570 0.429115970 0.388536470 C13 C 0.383800290 0.426313100 0.605019560 C14 C 0.338838750 0.350394690 0.404974260 C15 C 0.401199510 0.463217030 0.428956520 C16 C 0.430012590 0.422871400 0.433547710 C17 C 0.372979610 0.479623220 0.764844930 C18 C 0.422189030 0.374830540 0.491673150 C19 C 0.374576310 0.428473440 0.712659450 C20 C 0.364364040 0.383853430 0.437692080 C21 C 0.379090220 0.581971080 0.762134110 C22 C 0.354110650 0.445801860 0.288794800 C23 C 0.390032050 0.524269560 0.598025680 C24 C 0.391602310 0.474383420 0.546958720 C25 C 0.380686270 0.527800670 0.707961260 C26 C 0.362008660 0.532218950 0.925845020 C27 C 0.282123370 0.390033110 0.127049940 C28 C 0.540940280 0.349602670 0.368517870 C29 C 0.369094980 0.580053350 0.875869080 N1 N 0.294552770 0.331948370 0.276888580 N2 N 0.500586210 0.299772960 0.469142040 N3 N 0.363786950 0.483225290 0.873023370 H1 H 0.380810510 0.337699320 0.580747230 H2 H 0.289229160 0.297812430 0.318968000 H3 H 0.439165520 0.296871680 0.548881330 H4 H 0.494728740 0.265719370 0.510719850 H5 H 0.468002560 0.465285210 0.343361590 H6 H 0.332848660 0.313468330 0.449655820 H7 H 0.407212390 0.500234640 0.384184520 H8 H 0.368576700 0.391535860 0.757290270 H9 H 0.359258320 0.482267010 0.241891590 H10 H 0.395807350 0.562100530 0.556508260 H11 H 0.358282910 0.448700760 0.913567790 H12 H 0.367454600 0.618156990 0.919874670 H13 H 0.565623730 0.352403570 0.334802100 H14 H 0.267167440 0.399031730 0.056370710 H15 H 0.547965610 0.270593470 0.439194690 H16 H 0.256661010 0.316101450 0.167424480 H17 H 0.354543570 0.529985890 1.010268450 O1 O 0.314744550 0.469391890 0.102923340 O2 O 0.385704740 0.624442840 0.713929020 O3 O 0.525927570 0.436409620 0.299972500 #END data_TH1_01936 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 11.062 _cell_length_b 9.07 _cell_length_c 63.9735 _cell_angle_alpha 90.0 _cell_angle_beta 31.0766 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.277770120 0.925548830 0.385081220 C2 C 0.924699980 0.791175560 0.222033270 C3 C 0.231662390 0.497602180 0.421044010 C4 C 0.658176140 0.987909300 0.308545820 C5 C 0.811304380 0.951720900 0.269355640 C6 C 0.296158980 0.462016910 0.454387630 C7 C 0.216569710 0.657998490 0.393170190 C8 C 0.213210060 0.346846090 0.432762540 C9 C 0.764507720 0.830394540 0.263220150 C10 C 0.280534250 0.620218090 0.426565960 C11 C 1.162188720 1.002792840 0.197899240 C12 C 0.562390490 0.745398970 0.296787940 C13 C 0.043733910 0.939550510 0.408342850 C14 C 0.297602530 0.762681360 0.415349790 C15 C 0.187309100 0.700730860 0.374553680 C16 C 0.412745070 0.780551370 0.335059050 C17 C -0.320296620 1.051490290 0.452182870 C18 C 0.461777080 0.902685110 0.340802670 C19 C -0.110609260 1.055694460 0.432753750 C20 C 0.265720870 0.780199000 0.398879800 C21 C -0.592036430 0.924887660 0.467087970 C22 C 0.199965060 0.519034590 0.404136750 C23 C -0.210270960 0.813527390 0.421622720 C24 C -0.005535430 0.817437830 0.402637380 C25 C -0.371475770 0.930547590 0.446756210 C26 C -0.684053510 1.165582960 0.496185340 C27 C 0.249638180 0.339564530 0.449893170 C28 C 1.127441210 0.887683440 0.189919520 C29 C -0.743843970 1.052674880 0.492253060 N1 N 0.311649840 0.598781820 0.443210500 N2 N 1.010372500 1.035140800 0.236262260 N3 N -0.479281710 1.166483310 0.476937850 H1 H 0.315697290 1.019787580 0.389493950 H2 H 0.346600870 0.686673520 0.447135000 H3 H 0.695892680 1.081766140 0.312954460 H4 H 1.043519590 1.121899080 0.240722330 H5 H 0.531339790 0.652714510 0.291053940 H6 H 0.335378480 0.856582610 0.419739490 H7 H 0.149450270 0.606627620 0.370146980 H8 H -0.072785020 1.149542330 0.437144890 H9 H 0.162554460 0.422406500 0.400281080 H10 H -0.254816320 0.722031080 0.418069260 H11 H -0.442305300 1.252910260 0.480778070 H12 H -0.907149250 1.055198710 0.507880390 H13 H 1.250793870 0.864931030 0.159233590 H14 H 0.238514120 0.232879480 0.459027430 H15 H 1.311726090 1.075692590 0.174443270 H16 H 0.323722360 0.458777530 0.467051360 H17 H -0.794555920 1.261415440 0.514741520 O1 O 0.170790990 0.238539880 0.428180290 O2 O -0.639876050 0.820401650 0.462750250 O3 O 0.886995040 0.685797420 0.216057810 #END data_TH1_01937 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 34.9499 _cell_length_b 10.6212 _cell_length_c 23.3305 _cell_angle_alpha 90.0 _cell_angle_beta 43.0218 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.431919170 0.640164120 0.904432660 C2 C 0.220412460 0.470972550 1.231609380 C3 C 0.513828570 0.767623300 0.969039010 C4 C 0.356736920 0.465549140 0.996733770 C5 C 0.305155750 0.427826450 1.077271610 C6 C 0.621967920 0.689339580 0.878696830 C7 C 0.435084470 0.761981590 0.990209030 C8 C 0.539487820 0.815355210 0.994811440 C9 C 0.274853530 0.509708460 1.146385700 C10 C 0.543203030 0.684737520 0.900614950 C11 C 0.233620600 0.270159560 1.166918140 C12 C 0.296749130 0.630048100 1.134065870 C13 C 0.415765470 0.762864750 0.892215620 C14 C 0.518464370 0.640081160 0.876720060 C15 C 0.376732870 0.793279920 1.031147580 C16 C 0.347086700 0.667024000 1.055506830 C17 C 0.409842240 0.912310290 0.821703320 C18 C 0.377094230 0.583884980 0.986629360 C19 C 0.427856140 0.794697020 0.823107300 C20 C 0.465041920 0.678785760 0.921370550 C21 C 0.360736510 1.120348680 0.889056220 C22 C 0.459297360 0.805474720 1.013438520 C23 C 0.368228470 0.960854130 0.959561910 C24 C 0.385779400 0.846105590 0.961039930 C25 C 0.379947460 0.996068490 0.889826560 C26 C 0.404413990 1.060608580 0.749951750 C27 C 0.596034600 0.769134880 0.943815320 C28 C 0.202412100 0.344257030 1.235953650 C29 C 0.375525860 1.145428310 0.813330110 N1 N 0.596860380 0.647650130 0.857043010 N2 N 0.283509590 0.309446810 1.089591830 N3 N 0.421318810 0.947226750 0.753158190 H1 H 0.455054180 0.575976180 0.851315190 H2 H 0.617802180 0.588339030 0.808103560 H3 H 0.379795450 0.401641030 0.943808340 H4 H 0.305263810 0.251009420 1.040050990 H5 H 0.272413560 0.690847350 1.188539470 H6 H 0.541492680 0.576143680 0.823815440 H7 H 0.353634830 0.857366560 1.084186280 H8 H 0.450904460 0.730742760 0.770206280 H9 H 0.437799890 0.869350150 1.065799670 H10 H 0.345142080 1.027431150 1.010987600 H11 H 0.442715650 0.887149350 0.704483080 H12 H 0.362740320 1.234358330 0.808915270 H13 H 0.163109030 0.310457230 1.296278710 H14 H 0.617014840 0.800421980 0.959391040 H15 H 0.220929660 0.175790610 1.168918390 H16 H 0.663960080 0.654007200 0.840107200 H17 H 0.415776620 1.077572760 0.693224020 O1 O 0.514554800 0.887645560 1.054299610 O2 O 0.334635830 1.194697580 0.947821680 O3 O 0.193373370 0.540982330 1.292664060 #END data_TH1_01938 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,+y,1/2-z 4 1/2-x,1/2-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,-y,1/2+z 8 1/2+x,1/2+y,1/2-z _cell_length_a 13.8137 _cell_length_b 11.5704 _cell_length_c 34.7667 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.152838790 0.652798170 0.638265690 C2 C 0.193366810 0.508502490 0.479330020 C3 C 0.104005570 0.321521190 0.691782670 C4 C 0.250747030 0.656279510 0.574746240 C5 C 0.258049760 0.619384520 0.536202600 C6 C 0.211015340 0.250637050 0.755534070 C7 C 0.069654610 0.466229150 0.643605900 C8 C 0.083278840 0.206195850 0.708767780 C9 C 0.186446090 0.547947840 0.519944170 C10 C 0.175931260 0.393834000 0.707373670 C11 C 0.345027730 0.618548860 0.476281610 C12 C 0.107245680 0.513696880 0.542707160 C13 C 0.052573420 0.708476910 0.638804470 C14 C 0.194965160 0.503032000 0.691037310 C15 C 0.019522560 0.520772370 0.608900420 C16 C 0.100000530 0.549618550 0.580331340 C17 C -0.066322040 0.855201720 0.651246340 C18 C 0.172405310 0.621353150 0.596305960 C19 C 0.030374600 0.816492370 0.652902930 C20 C 0.142078820 0.538007720 0.659544190 C21 C -0.241399950 0.824566780 0.633533360 C22 C 0.051173830 0.359680250 0.659589400 C23 C -0.114236160 0.674718100 0.621258860 C24 C -0.019899760 0.636792030 0.622853670 C25 C -0.139180920 0.784675700 0.635434720 C26 C -0.184196790 1.003303530 0.663975430 C27 C 0.142911450 0.176967110 0.741955190 C28 C 0.278747210 0.549872890 0.458909050 C29 C -0.257654380 0.939840330 0.649151080 N1 N 0.227807110 0.356044570 0.739055190 N2 N 0.335919380 0.652928810 0.513733940 N3 N -0.091087970 0.963365600 0.665178120 H1 H 0.208726850 0.708138460 0.650575920 H2 H 0.279237470 0.407928120 0.750164380 H3 H 0.306401140 0.711399970 0.587019770 H4 H 0.387071870 0.704039810 0.525426940 H5 H 0.053359540 0.458683230 0.529345250 H6 H 0.250627170 0.558184180 0.703289470 H7 H -0.036276720 0.465508110 0.596609540 H8 H 0.086059500 0.871590840 0.665165340 H9 H -0.003701600 0.301989360 0.648269650 H10 H -0.171990280 0.622515220 0.609269330 H11 H -0.038838940 1.013684190 0.676479900 H12 H -0.330571300 0.973850710 0.648612590 H13 H 0.288001210 0.524143460 0.429228670 H14 H 0.131349140 0.094142900 0.755625170 H15 H 0.408892480 0.650139660 0.461575970 H16 H 0.256000580 0.230432610 0.780151180 H17 H -0.194873380 1.089089990 0.675704650 O1 O 0.020883250 0.141877440 0.695586390 O2 O -0.305967850 0.764347870 0.619867610 O3 O 0.131703630 0.446172880 0.464633430 #END data_TH1_01939 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,+y,1/2-z 4 1/2-x,1/2-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,-y,1/2+z 8 1/2+x,1/2+y,1/2-z _cell_length_a 25.1521 _cell_length_b 10.8294 _cell_length_c 21.4185 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.083844690 0.443338210 0.146561580 C2 C 0.012576360 0.941347590 0.092624340 C3 C 0.115322270 0.478257320 0.343758650 C4 C 0.013377400 0.589221010 0.098257870 C5 C -0.002608530 0.711642520 0.086009730 C6 C 0.073946460 0.310673530 0.429767430 C7 C 0.124377970 0.546007500 0.236844070 C8 C 0.127810810 0.495929390 0.411028310 C9 C 0.029022840 0.811851790 0.105282200 C10 C 0.083354650 0.379344910 0.323561560 C11 C -0.066320270 0.852808830 0.042247820 C12 C 0.076942390 0.788261780 0.137028010 C13 C 0.139435060 0.440629460 0.117863580 C14 C 0.071774740 0.363466800 0.259652870 C15 C 0.143024930 0.626934050 0.182683420 C16 C 0.092606710 0.668839560 0.149024940 C17 C 0.211131400 0.364043660 0.054759300 C18 C 0.060473960 0.569040290 0.129412780 C19 C 0.158588020 0.353072530 0.077023990 C20 C 0.092225780 0.446280240 0.217183400 C21 C 0.299060870 0.475436730 0.050747710 C22 C 0.135640330 0.561356650 0.299238590 C23 C 0.222884540 0.550919300 0.115687580 C24 C 0.171612760 0.540356620 0.137468800 C25 C 0.243590260 0.462904360 0.073912990 C26 C 0.282403360 0.285695080 -0.008746580 C27 C 0.104396270 0.403729250 0.452274200 C28 C -0.037777620 0.953230910 0.059492130 C29 C 0.315675880 0.378421130 0.007810770 N1 N 0.063414720 0.297718350 0.367483030 N2 N -0.049751910 0.735144440 0.054791030 N3 N 0.231618030 0.277561270 0.013649980 H1 H 0.059035260 0.366375990 0.131421950 H2 H 0.040550470 0.227008770 0.352927160 H3 H -0.011323620 0.512534300 0.083187520 H4 H -0.072324240 0.663302500 0.041047010 H5 H 0.100388940 0.867399780 0.151250820 H6 H 0.047064350 0.286820430 0.244551100 H7 H 0.167794550 0.703780560 0.197804480 H8 H 0.133866680 0.276419140 0.061956260 H9 H 0.160118010 0.636525740 0.316288780 H10 H 0.248879960 0.625911470 0.129538760 H11 H 0.208322630 0.206898350 0.000007540 H12 H 0.355644440 0.382295830 -0.010710830 H13 H -0.051954030 1.045157670 0.048888930 H14 H 0.112001820 0.411490330 0.501819190 H15 H -0.103803880 0.859809050 0.017600990 H16 H 0.056219400 0.241329560 0.459682990 H17 H 0.294037100 0.212820810 -0.040578790 O1 O 0.155592970 0.581600450 0.429568250 O2 O 0.327993080 0.560937800 0.066909820 O3 O 0.039594390 1.029962640 0.109065300 #END data_TH1_01940 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 18.2029 _cell_length_b 14.5063 _cell_length_c 33.3562 _cell_angle_alpha 90.0 _cell_angle_beta 161.5172 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.966752030 0.447905490 0.339315140 C2 C 1.162527720 0.661696220 0.297682350 C3 C 0.739585120 0.665367220 0.300715140 C4 C 0.912620190 0.472432040 0.234962810 C5 C 0.964182640 0.526170180 0.227574750 C6 C 0.324922510 0.652268480 0.128585650 C7 C 1.012361610 0.598648200 0.395262080 C8 C 0.672084700 0.742952700 0.292472750 C9 C 1.106934180 0.604502340 0.304633260 C10 C 0.598254520 0.586800790 0.223668700 C11 C 0.921783050 0.553388420 0.134890050 C12 C 1.197804930 0.628592630 0.389386150 C13 C 1.208628360 0.424945960 0.480208980 C14 C 0.663989670 0.513630840 0.232295680 C15 C 1.231036490 0.592370420 0.482772850 C16 C 1.147657800 0.576227780 0.396721640 C17 C 1.517846290 0.329170610 0.664460590 C18 C 1.004081570 0.497726460 0.318809150 C19 C 1.288775790 0.338593340 0.531776580 C20 C 0.868856430 0.520136570 0.317346870 C21 C 1.904601900 0.397653660 0.883251270 C22 C 0.947929970 0.669994700 0.386716100 C23 C 1.575851720 0.494077710 0.687694160 C24 C 1.352322370 0.503406040 0.558213740 C25 C 1.662735380 0.406740690 0.743208720 C26 C 1.825121930 0.231971850 0.847689220 C27 C 0.452783660 0.729682530 0.199862320 C28 C 1.057744260 0.629461750 0.206247770 C29 C 1.973324070 0.303688070 0.928711410 N1 N 0.393316900 0.582445150 0.139121050 N2 N 0.874962620 0.502645550 0.144238230 N3 N 1.603817400 0.243310490 0.719361810 H1 H 0.855956290 0.387348890 0.279173920 H2 H 0.292458480 0.526163060 0.084085660 H3 H 0.802261070 0.412109480 0.175072020 H4 H 0.772849470 0.446572280 0.089185880 H5 H 1.307077530 0.689283320 0.447386690 H6 H 0.553683360 0.453298510 0.172409270 H7 H 1.341649340 0.652839830 0.542815550 H8 H 1.178364810 0.278289320 0.471844490 H9 H 1.052865190 0.731400330 0.444685630 H10 H 1.691724420 0.552419790 0.750903880 H11 H 1.499840910 0.187901280 0.662834480 H12 H 2.147386160 0.292483840 1.029790140 H13 H 1.091546120 0.668162470 0.196652250 H14 H 0.393968500 0.783721500 0.189308910 H15 H 0.842480750 0.528387940 0.066495190 H16 H 0.161599080 0.641184410 0.059317040 H17 H 1.873061060 0.161698940 0.879693480 O1 O 0.792910620 0.812044140 0.358804190 O2 O 2.033606670 0.464449330 0.953520170 O3 O 1.286576620 0.730255720 0.364039410 #END data_TH1_01941 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,1/2+y,1/2-z 4 1/2-x,-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,1/2-y,1/2+z 8 1/2+x,+y,1/2-z _cell_length_a 16.8755 _cell_length_b 29.6291 _cell_length_c 11.5415 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.942123990 0.073135670 0.349770450 C2 C 0.669581790 -0.034960830 0.220605960 C3 C 0.823300420 0.192141440 0.476972250 C4 C 0.866338750 -0.002751370 0.360870110 C5 C 0.799213550 -0.027953380 0.327611140 C6 C 0.859878380 0.229035210 0.692616370 C7 C 0.845804270 0.134734180 0.332074710 C8 C 0.779984760 0.233218560 0.515294700 C9 C 0.740620710 -0.008712590 0.256249360 C10 C 0.881570290 0.172120720 0.547479630 C11 C 0.725487900 -0.097370150 0.333977980 C12 C 0.749894600 0.036126760 0.218407080 C13 C 0.974701110 0.088330710 0.232599280 C14 C 0.922284010 0.133176200 0.510257400 C15 C 0.834670170 0.109485980 0.217822750 C16 C 0.815367910 0.060775360 0.250784960 C17 C 1.072404990 0.100042790 0.084346820 C18 C 0.873775340 0.041048090 0.322472290 C19 C 1.051939320 0.084204830 0.195597070 C20 C 0.904192010 0.114964680 0.403718610 C21 C 1.035751840 0.136603660 -0.105438220 C22 C 0.806129820 0.172745010 0.368544260 C23 C 0.936432420 0.123521590 0.052303530 C24 C 0.916350780 0.108084640 0.160860050 C25 C 1.014870210 0.119780510 0.012046460 C26 C 1.171210250 0.111454930 -0.062925720 C27 C 0.803247290 0.249936480 0.629084770 C28 C 0.667028730 -0.080903060 0.265578330 C29 C 1.118796320 0.130757200 -0.136702580 N1 N 0.898337510 0.191284350 0.654141960 N2 N 0.789916160 -0.072083620 0.364739400 N3 N 1.149550010 0.096410740 0.044500520 H1 H 0.987166250 0.057898340 0.405086790 H2 H 0.940053960 0.176903410 0.704449970 H3 H 0.911216940 -0.017915480 0.415971230 H4 H 0.831911700 -0.085782080 0.415800590 H5 H 0.703743140 0.049958390 0.163571870 H6 H 0.967153910 0.117987010 0.565327610 H7 H 0.789692650 0.124701250 0.162597760 H8 H 1.096791570 0.069028350 0.250720920 H9 H 0.760968640 0.188963430 0.316318360 H10 H 0.893538600 0.138880190 -0.005431320 H11 H 1.190621860 0.082276820 0.096379430 H12 H 1.137764550 0.142328070 -0.221142520 H13 H 0.616791870 -0.101755160 0.242765350 H14 H 0.773883360 0.279754180 0.661927250 H15 H 0.724624510 -0.131409830 0.368185210 H16 H 0.877945840 0.240957970 0.777312610 H17 H 1.233126310 0.106826270 -0.084625820 O1 O 0.728969650 0.251166190 0.455091550 O2 O 0.986449960 0.153927230 -0.169756940 O3 O 0.617833280 -0.018784160 0.158464470 #END data_TH1_01942 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,+y,1/2-z 4 1/2-x,1/2-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,-y,1/2+z 8 1/2+x,1/2+y,1/2-z _cell_length_a 16.9613 _cell_length_b 13.6667 _cell_length_c 23.0939 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.798484190 0.346901170 0.588215460 C2 C 0.908361210 -0.044895170 0.535369860 C3 C 1.021539640 0.497615380 0.598182750 C4 C 0.790968240 0.192394310 0.523515170 C5 C 0.819212090 0.097315820 0.512045760 C6 C 1.048611030 0.670207650 0.537011260 C7 C 0.933897860 0.365233860 0.623838000 C8 C 1.099844330 0.545665100 0.603662700 C9 C 0.878120250 0.055311050 0.547041580 C10 C 0.962076450 0.537902560 0.562986980 C11 C 0.815571500 -0.048569780 0.453875340 C12 C 0.908572180 0.109558870 0.593756400 C13 C 0.773567410 0.338440430 0.651585620 C14 C 0.888035100 0.491723560 0.558118130 C15 C 0.907402120 0.270933340 0.653549650 C16 C 0.881079490 0.202366570 0.605013950 C17 C 0.688386750 0.353809010 0.734144700 C18 C 0.821901980 0.243689740 0.569535880 C19 C 0.702086160 0.366646010 0.674405230 C20 C 0.874692410 0.406463850 0.588347630 C21 C 0.733017300 0.298907780 0.833056740 C22 C 1.006126610 0.410408780 0.628539790 C23 C 0.819241240 0.284691640 0.745406380 C24 C 0.832717380 0.297170230 0.687110480 C25 C 0.746789740 0.312800980 0.769999990 C26 C 0.602118780 0.369896860 0.816238200 C27 C 1.108280490 0.635348640 0.570080530 C28 C 0.872077550 -0.093193070 0.485813230 C29 C 0.655733180 0.330955990 0.853090200 N1 N 0.977418540 0.623728330 0.533163120 N2 N 0.789370000 0.043763530 0.466095970 N3 N 0.617147280 0.381411980 0.758470160 H1 H 0.752828840 0.378748080 0.560825910 H2 H 0.934785170 0.652426680 0.508005250 H3 H 0.745494370 0.224144780 0.496242850 H4 H 0.747225820 0.073964980 0.441110310 H5 H 0.953874160 0.075164400 0.619870370 H6 H 0.842541300 0.523418660 0.530841120 H7 H 0.952992950 0.239137230 0.680894770 H8 H 0.656624460 0.398371650 0.647111830 H9 H 1.053125020 0.381269370 0.655268200 H10 H 0.862983970 0.253357200 0.774168750 H11 H 0.575442420 0.410740200 0.732733780 H12 H 0.642078920 0.322807560 0.898582020 H13 H 0.891565470 -0.166313620 0.475042240 H14 H 1.163933750 0.673807150 0.572224170 H15 H 0.787932740 -0.083290730 0.416920240 H16 H 1.053780570 0.736699590 0.511768880 H17 H 0.544413410 0.394112160 0.830321960 O1 O 1.152458000 0.511675090 0.634114820 O2 O 0.783199970 0.263317050 0.865042960 O3 O 0.959714780 -0.082784470 0.565367220 #END data_TH1_01943 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,+y,1/2-z 4 1/2-x,1/2-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,-y,1/2+z 8 1/2+x,1/2+y,1/2-z _cell_length_a 25.4871 _cell_length_b 18.3556 _cell_length_c 13.465 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.700749560 0.143777940 0.828323910 C2 C 0.594336290 0.363875470 1.062661620 C3 C 0.617826940 -0.047755800 0.927468680 C4 C 0.651705770 0.267206200 0.836546410 C5 C 0.626096810 0.319482700 0.896021260 C6 C 0.574688810 -0.146398230 0.792903930 C7 C 0.666086090 0.063253550 0.958016750 C8 C 0.589769150 -0.112626020 0.966907690 C9 C 0.621255390 0.309123650 0.999186740 C10 C 0.622679940 -0.036011210 0.824581720 C11 C 0.580229450 0.433555670 0.909443010 C12 C 0.642351630 0.245747700 1.042358650 C13 C 0.753835630 0.137170830 0.880223380 C14 C 0.649377560 0.025687320 0.788010060 C15 C 0.692318090 0.123332380 1.018833330 C16 C 0.667356940 0.194665960 0.984426890 C17 C 0.847737440 0.133868090 0.894152740 C18 C 0.671953780 0.205737240 0.880913830 C19 C 0.802284910 0.141106920 0.835278430 C20 C 0.670681620 0.074399590 0.854518920 C21 C 0.891407260 0.115077100 1.060152970 C22 C 0.640017150 0.003002530 0.993576390 C23 C 0.793689880 0.119011660 1.041081530 C24 C 0.749285420 0.126061110 0.983736620 C25 C 0.843753480 0.122787670 0.997309620 C26 C 0.941846640 0.130728380 0.906395970 C27 C 0.568627120 -0.160905100 0.890860370 C28 C 0.574240670 0.426926970 1.008982250 C29 C 0.940760930 0.119986960 1.005892240 N1 N 0.600800120 -0.086056430 0.759706180 N2 N 0.605286020 0.381896180 0.853741940 N3 N 0.897057780 0.137553260 0.851281870 H1 H 0.704281800 0.152347210 0.748462520 H2 H 0.604320290 -0.077545220 0.686117490 H3 H 0.655231300 0.275719430 0.756995280 H4 H 0.608792660 0.389194410 0.779909210 H5 H 0.637971520 0.239382690 1.121964390 H6 H 0.652905530 0.034245460 0.708468200 H7 H 0.688787340 0.114773590 1.098572860 H8 H 0.805789490 0.149638180 0.755727560 H9 H 0.635604210 -0.007601860 1.072331470 H10 H 0.791952430 0.110432050 1.120664770 H11 H 0.899816160 0.145484020 0.777456590 H12 H 0.976886130 0.114789970 1.047436650 H13 H 0.554218880 0.468747770 1.050998930 H14 H 0.547755930 -0.209111990 0.914787790 H15 H 0.565574400 0.479998780 0.868291500 H16 H 0.559260590 -0.181619350 0.735343670 H17 H 0.978125910 0.134522000 0.864816480 O1 O 0.585106810 -0.123820240 1.056348690 O2 O 0.888755240 0.105365200 1.150208190 O3 O 0.589699670 0.355827060 1.152734000 #END data_TH1_01944 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,+y,1/2-z 4 1/2-x,1/2-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,-y,1/2+z 8 1/2+x,1/2+y,1/2-z _cell_length_a 37.3359 _cell_length_b 11.5529 _cell_length_c 11.9903 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.378834500 0.827245590 0.101008300 C2 C 0.431571360 1.288011340 0.200407840 C3 C 0.273770850 0.912639830 -0.024055560 C4 C 0.428637280 0.981941830 0.081257680 C5 C 0.440536160 1.094600410 0.107197800 C6 C 0.249106220 0.825839390 -0.226921180 C7 C 0.320702860 0.925162650 0.114066120 C8 C 0.237258360 0.945669440 -0.062022180 C9 C 0.419303170 1.169029010 0.172506980 C10 C 0.295568730 0.839209370 -0.088604170 C11 C 0.485605640 1.242531830 0.092454630 C12 C 0.385949240 1.129485250 0.211697880 C13 C 0.371035990 0.777905410 0.216692050 C14 C 0.330147660 0.808441640 -0.051779210 C15 C 0.339078950 0.963122710 0.221865390 C16 C 0.374291960 1.019560060 0.186459500 C17 C 0.373286970 0.640439470 0.366753520 C18 C 0.395877480 0.945684900 0.120800750 C19 C 0.382950930 0.673395690 0.257598500 C20 C 0.342318710 0.851344490 0.048445670 C21 C 0.341429930 0.679275820 0.548288860 C22 C 0.286959800 0.955095910 0.077994250 C23 C 0.340032530 0.819381110 0.388925220 C24 C 0.349436500 0.851685780 0.282406060 C25 C 0.351792580 0.713108170 0.433064570 C26 C 0.375890310 0.501554810 0.515937750 C27 C 0.226802140 0.896017180 -0.168917330 C28 C 0.466514100 1.318373460 0.154793140 C29 C 0.355308460 0.567344570 0.584014350 N1 N 0.282516820 0.797566750 -0.188997080 N2 N 0.473343730 1.133765470 0.068725550 N3 N 0.384817270 0.535901660 0.410410550 H1 H 0.395499200 0.770288610 0.050341170 H2 H 0.298159350 0.745036060 -0.235048000 H3 H 0.445227700 0.925181790 0.030789120 H4 H 0.488491550 1.080366050 0.022003540 H5 H 0.370239610 1.188876570 0.261755470 H6 H 0.346756460 0.751710930 -0.102219830 H7 H 0.322438290 1.019997310 0.272448320 H8 H 0.399547880 0.616678930 0.207105660 H9 H 0.269521680 1.011430250 0.125729680 H10 H 0.323520470 0.873356320 0.442076840 H11 H 0.400194530 0.484039750 0.362815420 H12 H 0.348705210 0.537763610 0.667088730 H13 H 0.476945600 1.403840090 0.172113800 H14 H 0.200521700 0.916784020 -0.201157090 H15 H 0.511609290 1.263527020 0.057879680 H16 H 0.241808250 0.788149530 -0.306456400 H17 H 0.386442040 0.418185610 0.541013580 O1 O 0.217848950 1.009608420 -0.006956440 O2 O 0.322700460 0.741413440 0.607403120 O3 O 0.413444630 1.354216750 0.257198900 #END data_TH1_01945 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,1/2+z 3 1/2-x,1/2+y,1/2+z 4 1/2+x,1/2-y,+z _cell_length_a 23.4761 _cell_length_b 13.8437 _cell_length_c 10.5305 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.842571970 0.718621250 0.969636910 C2 C 0.941710220 1.078376350 1.145083610 C3 C 0.994002620 0.574810940 0.835084990 C4 C 0.854461900 0.845872270 1.147965330 C5 C 0.879366850 0.933626750 1.187167290 C6 C 1.020473440 0.386952640 0.909899770 C7 C 0.930667680 0.712113200 0.844750270 C8 C 1.046904990 0.529697600 0.784945150 C9 C 0.915210060 0.985750320 1.104800310 C10 C 0.957855060 0.524282650 0.918501550 C11 C 0.892454720 1.054750040 1.348256170 C12 C 0.925915670 0.949071670 0.982474850 C13 C 0.812590000 0.748618320 0.847070990 C14 C 0.907791630 0.567766840 0.965447250 C15 C 0.908671410 0.813570220 0.815585720 C16 C 0.901647310 0.863433720 0.944053170 C17 C 0.735533480 0.762571380 0.698220610 C18 C 0.865728820 0.811805950 1.027699290 C19 C 0.756743030 0.729665330 0.815785600 C20 C 0.894734490 0.660571460 0.928455660 C21 C 0.748929050 0.849089200 0.489725320 C22 C 0.979511480 0.669555040 0.799021680 C23 C 0.827703700 0.832276160 0.648621650 C24 C 0.848478240 0.800211080 0.763322130 C25 C 0.770820740 0.814029000 0.613960050 C26 C 0.657781040 0.775678160 0.550526180 C27 C 1.057037930 0.431507980 0.829477720 C28 C 0.927282160 1.108376430 1.273792420 C29 C 0.689427950 0.825512700 0.465241230 N1 N 0.972228630 0.431055440 0.953825640 N2 N 0.868920490 0.969890290 1.307502080 N3 N 0.679574600 0.744713340 0.663847280 H1 H 0.814865480 0.678816990 1.034216880 H2 H 0.946301890 0.395034350 1.013520440 H3 H 0.826863040 0.806199920 1.212263260 H4 H 0.843263100 0.932472150 1.366283050 H5 H 0.953697600 0.990904440 0.921350500 H6 H 0.880181180 0.528146550 1.029776050 H7 H 0.936339720 0.853310710 0.751107510 H8 H 0.729157670 0.690009710 0.880130120 H9 H 1.008222870 0.706507770 0.734681010 H10 H 0.853770990 0.872067730 0.581666270 H11 H 0.654401520 0.707879450 0.724283510 H12 H 0.670954170 0.849021520 0.376373340 H13 H 0.945245360 1.175214070 1.308784790 H14 H 1.094864870 0.394683620 0.796406470 H15 H 0.881248270 1.075873870 1.444096120 H16 H 1.027287770 0.314044330 0.944002950 H17 H 0.613519670 0.757499340 0.534007570 O1 O 1.078979540 0.572569380 0.712157310 O2 O 0.779025150 0.894048980 0.414942910 O3 O 0.973093960 1.124869560 1.074680320 #END data_TH1_01946 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 3/4-y,1/4+x,1/4+z 3 -x,1/2-y,+z 4 1/4+y,1/4-x,1/4+z 5 1/2+x,1/2+y,1/2+z 6 1/4-y,3/4+x,3/4+z 7 1/2-x,-y,1/2+z 8 3/4+y,3/4-x,3/4+z 9 -x,-y,-z 10 1/4+y,3/4-x,3/4-z 11 +x,1/2+y,-z 12 3/4-y,3/4+x,3/4-z 13 1/2-x,1/2-y,1/2-z 14 3/4+y,1/4-x,1/4-z 15 1/2+x,+y,1/2-z 16 1/4-y,1/4+x,1/4-z _cell_length_a 26.7482 _cell_length_b 26.7482 _cell_length_c 17.9376 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.349249050 0.572832160 -0.226529610 C2 C 0.168678430 0.459170620 -0.283993870 C3 C 0.284957740 0.704500890 -0.126057040 C4 C 0.300023460 0.489825920 -0.214785610 C5 C 0.255520230 0.463425920 -0.229791120 C6 C 0.319967450 0.741669370 0.009413200 C7 C 0.289918070 0.642716170 -0.223979360 C8 C 0.261041030 0.750064210 -0.094685530 C9 C 0.215786070 0.486635080 -0.267850380 C10 C 0.324422230 0.680445730 -0.088546440 C11 C 0.207542280 0.387618010 -0.220974650 C12 C 0.221044970 0.536668190 -0.290800690 C13 C 0.364156480 0.590849290 -0.304227840 C14 C 0.346830890 0.637266100 -0.118817710 C15 C 0.276358200 0.616589300 -0.296960970 C16 C 0.264451880 0.562493340 -0.276201090 C17 C 0.418162170 0.604477560 -0.409222910 C18 C 0.304071540 0.538743840 -0.237937660 C19 C 0.410518740 0.585651610 -0.336690690 C20 C 0.329521890 0.618920870 -0.185743570 C21 C 0.386675180 0.648234330 -0.524485130 C22 C 0.268093330 0.684857600 -0.194351670 C23 C 0.332098410 0.632977180 -0.413318770 C24 C 0.324570750 0.614628170 -0.342529470 C25 C 0.379058150 0.628234290 -0.447974760 C26 C 0.472898280 0.617743100 -0.513730300 C27 C 0.281911160 0.766573680 -0.023781710 C28 C 0.167957400 0.407712560 -0.257296540 C29 C 0.436912750 0.640961960 -0.554018830 N1 N 0.340937060 0.699862940 -0.021345940 N2 N 0.250232070 0.414188290 -0.207258530 N3 N 0.464336550 0.599868900 -0.443466720 H1 H 0.379803620 0.554489950 -0.197002020 H2 H 0.369180330 0.682591010 0.005397940 H3 H 0.330466570 0.471570330 -0.185373440 H4 H 0.278709360 0.397656640 -0.180030610 H5 H 0.189777080 0.553464420 -0.319967710 H6 H 0.377266470 0.618983320 -0.089425630 H7 H 0.245848150 0.634904820 -0.326438580 H8 H 0.440946390 0.567382380 -0.307261740 H9 H 0.237651600 0.704242850 -0.221843270 H10 H 0.302770020 0.651456130 -0.444624650 H11 H 0.492263610 0.582857420 -0.415635310 H12 H 0.444851330 0.654700840 -0.609477680 H13 H 0.134695580 0.385721340 -0.267299570 H14 H 0.266107540 0.799544010 0.001966970 H15 H 0.207697070 0.349463230 -0.200742950 H16 H 0.335956930 0.753370030 0.062078130 H17 H 0.510427880 0.611999290 -0.534735470 O1 O 0.226580490 0.771566750 -0.126530520 O2 O 0.353059040 0.669079740 -0.559180890 O3 O 0.133605630 0.478752160 -0.317083610 #END data_TH1_01947 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,1/2-z 3 -x,1/2+y,-z 4 1/2-x,-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,1/2+z 7 +x,1/2-y,+z 8 1/2+x,+y,1/2-z _cell_length_a 11.2692 _cell_length_b 43.3835 _cell_length_c 12.9946 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.137975680 0.896523800 0.925637000 C2 C 0.243526990 0.847384470 0.520805980 C3 C 0.020742560 0.987765120 0.841510930 C4 C 0.112550950 0.853034830 0.790891300 C5 C 0.140234550 0.841857320 0.691872470 C6 C -0.192858270 1.011771390 0.914168440 C7 C 0.161327330 0.945781220 0.835269200 C8 C -0.014104830 1.019392200 0.809375940 C9 C 0.213712150 0.858938410 0.625393710 C10 C -0.051988520 0.970183990 0.907148150 C11 C 0.120676200 0.802420020 0.562924640 C12 C 0.259326890 0.887397550 0.659085310 C13 C 0.261248670 0.902203860 0.970715520 C14 C -0.018054970 0.940218920 0.937138470 C15 C 0.273983490 0.928541890 0.804236740 C16 C 0.232398350 0.898343520 0.755699900 C17 C 0.418326950 0.899367060 1.095232450 C18 C 0.158509440 0.880960120 0.821703090 C19 C 0.301485290 0.892104540 1.064924630 C20 C 0.087475860 0.928370980 0.901224140 C21 C 0.616253280 0.924471220 1.061449900 C22 C 0.128066960 0.975024030 0.806082460 C23 C 0.449211060 0.926664290 0.934502310 C24 C 0.335196760 0.919599180 0.904796540 C25 C 0.492878120 0.916671740 1.030316630 C26 C 0.574402610 0.896245530 1.221018780 C27 C -0.127064910 1.029880720 0.851294920 C28 C 0.190724700 0.817685610 0.495276640 C29 C 0.650599300 0.912785680 1.162298090 N1 N -0.157557880 0.982783750 0.941886370 N2 N 0.095452650 0.813861940 0.658494750 N3 N 0.461539580 0.889567400 1.189483600 H1 H 0.080957280 0.883102550 0.976525490 H2 H -0.209461130 0.970163220 0.988846750 H3 H 0.055756850 0.839674050 0.841603160 H4 H 0.042890400 0.801679360 0.706187240 H5 H 0.315604190 0.899990510 0.606082460 H6 H -0.074821440 0.926841850 0.987825780 H7 H 0.330907830 0.941943890 0.753421720 H8 H 0.244665160 0.878738150 1.115598050 H9 H 0.182065370 0.989146990 0.755657150 H10 H 0.508803420 0.939943490 0.886309700 H11 H 0.408041540 0.877188540 1.235810730 H12 H 0.739351330 0.917692900 1.189408610 H13 H 0.209027200 0.808025190 0.420208330 H14 H -0.157415290 1.052717950 0.830765190 H15 H 0.080688060 0.780335170 0.545338670 H16 H -0.276983620 1.019165360 0.946050690 H17 H 0.598325050 0.887374690 1.296123540 O1 O 0.048072750 1.035082590 0.752179980 O2 O 0.682613350 0.939541700 1.005955850 O3 O 0.307397880 0.861939470 0.461699190 #END data_TH1_01948 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 18.6393 _cell_length_b 21.4252 _cell_length_c 22.0614 _cell_angle_alpha 90.0 _cell_angle_beta 139.724 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.046600240 0.712529790 0.051601840 C2 C -0.321537020 0.538202980 -0.182242400 C3 C -0.131243140 0.883844740 -0.096482730 C4 C -0.059130410 0.623178390 0.037456720 C5 C -0.149696630 0.581513960 -0.021710970 C6 C -0.098656260 0.989183790 -0.003486560 C7 C -0.087055230 0.776443300 -0.090910160 C8 C -0.195374070 0.941323340 -0.151974750 C9 C -0.225722340 0.581922320 -0.119150790 C10 C -0.055587200 0.882264680 0.000868280 C11 C -0.252237950 0.498547900 -0.040329820 C12 C -0.210173860 0.624564750 -0.156894860 C13 C 0.101641540 0.698907150 0.026121650 C14 C 0.004795820 0.827507260 0.052794870 C15 C -0.092746990 0.714232420 -0.128269570 C16 C -0.121831980 0.665265080 -0.099255080 C17 C 0.250180040 0.675022350 0.053107760 C18 C -0.046086180 0.664366940 -0.001519880 C19 C 0.212537840 0.686702780 0.088286550 C20 C -0.011332760 0.775482420 0.006819230 C21 C 0.214433410 0.663546800 -0.081958610 C22 C -0.145914110 0.829929520 -0.141476940 C23 C 0.062865910 0.688410520 -0.105806410 C24 C 0.025979390 0.699824430 -0.071598250 C25 C 0.175702710 0.675795300 -0.044041750 C26 C 0.400177010 0.651101430 0.081740440 C27 C -0.172618710 0.993820250 -0.097172680 C28 C -0.328290440 0.496520170 -0.134517170 C29 C 0.332972540 0.651147860 -0.010791070 N1 N -0.041328820 0.935395030 0.044952800 N2 N -0.165226970 0.539506850 0.015228690 N3 N 0.361177620 0.662600110 0.113722110 H1 H 0.105010930 0.711817880 0.127002660 H2 H 0.012849360 0.934160040 0.114615790 H3 H -0.000931540 0.622486130 0.112564970 H4 H -0.110730610 0.539298600 0.084968170 H5 H -0.270155050 0.623710260 -0.232168950 H6 H 0.062986010 0.826776440 0.127900910 H7 H -0.151074730 0.714946430 -0.203557300 H8 H 0.270698780 0.686001280 0.163387690 H9 H -0.204760580 0.832659340 -0.216479540 H10 H 0.007652920 0.688672190 -0.180188370 H11 H 0.414322380 0.662071190 0.183208670 H12 H 0.366340560 0.641885810 -0.033895540 H13 H -0.396219820 0.463572670 -0.176574420 H14 H -0.216690210 1.037032390 -0.133507360 H15 H -0.255881140 0.467952590 -0.003641720 H16 H -0.080662500 1.027673680 0.038391280 H17 H 0.488426010 0.641989950 0.135621690 O1 O -0.261743070 0.943628820 -0.236906630 O2 O 0.150805630 0.664030730 -0.166421350 O3 O -0.388745850 0.537848370 -0.267375310 #END data_TH1_01949 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,1/2+y,1/2-z 4 1/2-x,-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,1/2-y,1/2+z 8 1/2+x,+y,1/2-z _cell_length_a 30.3857 _cell_length_b 20.561 _cell_length_c 11.3962 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.621636140 0.012413160 0.245828310 C2 C 0.805327480 -0.008252980 0.112778830 C3 C 0.599369610 -0.182570180 0.372350250 C4 C 0.701098100 0.057572010 0.256808650 C5 C 0.745459680 0.050903220 0.222563200 C6 C 0.561189100 -0.205560340 0.590858030 C7 C 0.624943470 -0.106275740 0.226323020 C8 C 0.592664290 -0.251046400 0.410340880 C9 C 0.758641520 -0.000725350 0.149475270 C10 C 0.586807070 -0.130236510 0.444575420 C11 C 0.820032310 0.089938260 0.228722690 C12 C 0.726898570 -0.045742720 0.110901950 C13 C 0.598072390 0.012885900 0.127418440 C14 C 0.593314640 -0.065495360 0.407652460 C15 C 0.645151150 -0.083451290 0.110692910 C16 C 0.683587330 -0.039312240 0.144240730 C17 C 0.548628430 0.051231320 -0.021698960 C18 C 0.670786200 0.012760990 0.217660090 C19 C 0.567376120 0.057796870 0.090857690 C20 C 0.612176810 -0.054165480 0.299698500 C21 C 0.541502660 -0.007819730 -0.214602640 C22 C 0.618564970 -0.169432430 0.262502970 C23 C 0.592501610 -0.045516220 -0.055882890 C24 C 0.610832450 -0.039187150 0.053946970 C25 C 0.561047190 -0.000397340 -0.095729280 C26 C 0.498897990 0.090479850 -0.169809050 C27 C 0.572514140 -0.258051970 0.525708920 C28 C 0.834874720 0.041459660 0.158658060 C29 C 0.509383120 0.042005300 -0.245272920 N1 N 0.567926150 -0.143317260 0.552631850 N2 N 0.776773570 0.095120660 0.260407530 N3 N 0.517662790 0.095554790 -0.061144900 H1 H 0.611779240 0.052597480 0.302480950 H2 H 0.558961650 -0.105796720 0.604167880 H3 H 0.691266140 0.097590270 0.313240920 H4 H 0.767268670 0.132022340 0.312704070 H5 H 0.738101220 -0.084938480 0.054735090 H6 H 0.583501690 -0.025453340 0.464053490 H7 H 0.654994000 -0.123577730 0.054133670 H8 H 0.557562970 0.097815340 0.147312740 H9 H 0.627871600 -0.210784990 0.208970910 H10 H 0.601356740 -0.084708830 -0.114961310 H11 H 0.508825040 0.132458370 -0.008027310 H12 H 0.493955800 0.039309880 -0.330661760 H13 H 0.869308170 0.038679850 0.135148980 H14 H 0.566761200 -0.306698110 0.558398040 H15 H 0.841484080 0.127302560 0.263624790 H16 H 0.546189200 -0.209802760 0.676741470 H17 H 0.475119460 0.127922400 -0.191043620 O1 O 0.603405880 -0.297338330 0.348649860 O2 O 0.551887360 -0.052508380 -0.280437080 O3 O 0.817475320 -0.052943880 0.049130550 #END data_TH1_01950 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 +z,+x,+y 3 +y,+z,+x 4 -x,-y,-z 5 -z,-x,-y 6 -y,-z,-x _cell_length_a 23.4911 _cell_length_b 23.4911 _cell_length_c 23.4911 _cell_angle_alpha 116.6442 _cell_angle_beta 116.6442 _cell_angle_gamma 116.6442 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.077619150 0.765345840 0.202988400 C2 C 0.445591410 0.940779720 0.556463090 C3 C 0.239510470 0.973835800 0.221076410 C4 C 0.161059520 0.732283900 0.271798020 C5 C 0.252271870 0.778025030 0.359762720 C6 C 0.157472870 0.887312980 0.036193480 C7 C 0.224116030 0.944933110 0.302668390 C8 C 0.299546740 1.050566470 0.233332420 C9 C 0.348884500 0.891610720 0.463089760 C10 C 0.143324650 0.859931400 0.118689120 C11 C 0.335243380 0.753691240 0.429475370 C12 C 0.353323100 0.959154260 0.477546500 C13 C 0.059226200 0.809053940 0.251599100 C14 C 0.087049170 0.787930860 0.108014330 C15 C 0.255233390 0.975545380 0.393154870 C16 C 0.264381800 0.914655290 0.391785420 C17 C -0.041760310 0.801305320 0.260032450 C18 C 0.167851330 0.800456240 0.288440240 C19 C -0.038699380 0.748099770 0.204046410 C20 C 0.127611090 0.830717550 0.199374230 C21 C 0.051486390 0.971984670 0.422780910 C22 C 0.278930780 1.015082910 0.312931500 C23 C 0.152554600 0.975047480 0.409450000 C24 C 0.155695410 0.923258210 0.354924170 C25 C 0.053713120 0.914981080 0.362970710 C26 C -0.144481030 0.791670570 0.266767830 C27 C 0.250323230 0.997579860 0.132187400 C28 C 0.430511180 0.862143270 0.530811510 C29 C -0.055720100 0.900638800 0.365892960 N1 N 0.104731050 0.819581250 0.028442060 N2 N 0.248154490 0.711763740 0.345775160 N3 N -0.138914590 0.742408460 0.214489740 H1 H 0.003165900 0.677231590 0.123270200 H2 H 0.035891530 0.738051400 -0.044739660 H3 H 0.086883900 0.644520160 0.192378500 H4 H 0.178945230 0.630513560 0.271770690 H5 H 0.428873040 1.046250320 0.558071050 H6 H 0.012885130 0.700156510 0.028625420 H7 H 0.329577380 1.063527280 0.472750410 H8 H -0.112847050 0.660333720 0.124636650 H9 H 0.353173100 1.103155060 0.390582140 H10 H 0.224598320 1.062421530 0.488784520 H11 H -0.207129380 0.661078270 0.140825920 H12 H -0.062767410 0.937197070 0.405159400 H13 H 0.497948050 0.892804250 0.595339570 H14 H 0.290152700 1.048982020 0.135666250 H15 H 0.322517520 0.694046560 0.408887020 H16 H 0.119707590 0.846483420 -0.039772480 H17 H -0.224775140 0.737374780 0.223265120 O1 O 0.383559810 1.150128470 0.321899670 O2 O 0.133834890 1.071030840 0.512586700 O3 O 0.530573290 1.039617240 0.647163010 #END data_TH1_01951 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,-z _cell_length_a 14.6681 _cell_length_b 14.0685 _cell_length_c 14.2899 _cell_angle_alpha 90.0 _cell_angle_beta 82.3566 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.306426560 0.584766430 0.774116590 C2 C 0.600232250 0.806007510 0.566900820 C3 C 0.072289390 0.715400860 0.672471850 C4 C 0.462148990 0.589879250 0.664965830 C5 C 0.532212320 0.646113260 0.615521820 C6 C -0.061994080 0.606795130 0.601607040 C7 C 0.214486280 0.723080640 0.740151750 C8 C -0.006577580 0.765194770 0.638654390 C9 C 0.526764490 0.745968560 0.618745580 C10 C 0.079501670 0.615664670 0.669036430 C11 C 0.676558790 0.656468730 0.514242840 C12 C 0.450284730 0.789107130 0.672084360 C13 C 0.302190220 0.623803230 0.874357910 C14 C 0.154581950 0.569193190 0.701310890 C15 C 0.294712300 0.769194600 0.781217070 C16 C 0.381836150 0.734336340 0.720383380 C17 C 0.299502700 0.618167350 1.042657670 C18 C 0.388153590 0.634128220 0.716560060 C19 C 0.304055350 0.570894180 0.955154480 C20 C 0.220898940 0.622879540 0.736313590 C21 C 0.288307240 0.768548280 1.139404830 C22 C 0.141156120 0.768315380 0.708623860 C23 C 0.291392580 0.770023870 0.963735860 C24 C 0.295824630 0.724005950 0.878271040 C25 C 0.293150360 0.717913570 1.047534380 C26 C 0.296896950 0.610873880 1.211133140 C27 C -0.073052450 0.702388300 0.602945680 C28 C 0.675532980 0.752736880 0.514390470 C29 C 0.290714770 0.706522980 1.220730860 N1 N 0.011624840 0.563781460 0.633418920 N2 N 0.607547910 0.603861590 0.562953880 N3 N 0.301209170 0.567072430 1.125242560 H1 H 0.311335290 0.507454910 0.771136390 H2 H 0.016923300 0.492424860 0.631028030 H3 H 0.467010020 0.512869000 0.662013890 H4 H 0.611301650 0.532401230 0.560742260 H5 H 0.448127440 0.866122680 0.673126350 H6 H 0.159500210 0.492186590 0.698355780 H7 H 0.289807790 0.846389220 0.784186280 H8 H 0.308939000 0.493886600 0.952162090 H9 H 0.133600230 0.844967430 0.710318160 H10 H 0.286458740 0.846706160 0.969870950 H11 H 0.305756050 0.495706860 1.121587970 H12 H 0.287409340 0.739062600 1.289671680 H13 H 0.731174820 0.792355210 0.475127790 H14 H -0.132057880 0.734294790 0.577263830 H15 H 0.731906330 0.615672060 0.475670830 H16 H -0.110643210 0.559003660 0.575349510 H17 H 0.298773910 0.563655830 1.270718530 O1 O -0.014088440 0.852088650 0.641038930 O2 O 0.282716770 0.855461290 1.145132610 O3 O 0.596727380 0.893171010 0.568803720 #END data_TH1_01952 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 9.2542 _cell_length_b 15.6696 _cell_length_c 33.628 _cell_angle_alpha 90.0 _cell_angle_beta 33.4198 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.148664590 0.288682130 0.997138410 C2 C 0.076433430 -0.070727980 1.053413830 C3 C 0.865789720 0.287053530 0.764294700 C4 C -0.124377830 0.149347770 1.061729780 C5 C -0.134327910 0.062049830 1.074069460 C6 C 0.893784880 0.362197980 0.682849990 C7 C 0.611997120 0.251965090 0.881001270 C8 C 1.119439400 0.284117850 0.684228010 C9 C 0.084622550 0.021296480 1.040804130 C10 C 0.643807590 0.326773190 0.798632330 C11 C -0.375663320 -0.069705750 1.132177480 C12 C 0.314278200 0.068907500 0.994933430 C13 C 0.231824630 0.329084630 1.017411860 C14 C 0.404281190 0.329191150 0.874596170 C15 C 0.556067650 0.214859820 0.934992630 C16 C 0.324349210 0.154114730 0.982824760 C17 C 0.214218900 0.426986520 1.076330040 C18 C 0.103075190 0.194268260 1.016571690 C19 C 0.112410920 0.397276450 1.063268820 C20 C 0.390560900 0.292060650 0.914804710 C21 C 0.543628320 0.418417750 1.056433260 C22 C 0.845619330 0.249669770 0.806853370 C23 C 0.552258350 0.318087870 0.996479910 C24 C 0.453171470 0.289007240 0.983665780 C25 C 0.434523630 0.387647760 1.043071090 C26 C 0.192980100 0.525697180 1.135874940 C27 C 1.114412540 0.325060540 0.646473960 C28 C -0.172279230 -0.112712680 1.101903610 C29 C 0.404088510 0.490768430 1.105646060 N1 N 0.664253700 0.363505280 0.756607250 N2 N -0.360040600 0.015026550 1.119170060 N3 N 0.098783160 0.495433580 1.122148860 H1 H -0.022113410 0.319626950 1.023187130 H2 H 0.505173050 0.391892700 0.781290530 H3 H -0.294438110 0.180195270 1.087663690 H4 H -0.516465630 0.044315340 1.142912290 H5 H 0.479423990 0.035670320 0.970141500 H6 H 0.234121940 0.360007260 0.900566210 H7 H 0.726593810 0.183959730 0.908978880 H8 H -0.057683370 0.428089090 1.089202880 H9 H 1.020042640 0.219597550 0.778781940 H10 H 0.721563290 0.289203010 0.971713800 H11 H -0.058831600 0.523485920 1.145888010 H12 H 0.473926430 0.516169120 1.117573880 H13 H -0.190731230 -0.179756940 1.113256630 H14 H 1.293016840 0.325072740 0.588083810 H15 H -0.561909540 -0.099808470 1.168332320 H16 H 0.886290230 0.392919350 0.655738870 H17 H 0.086819700 0.579454570 1.172553710 O1 O 1.315169250 0.249771790 0.653275560 O2 O 0.735597300 0.384993440 1.027934370 O3 O 0.265278520 -0.107421170 1.024895800 #END data_TH1_01953 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,-z 5 -x,-y,-z 6 +x,-y,+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,+z _cell_length_a 57.1499 _cell_length_b 26.7025 _cell_length_c 6.9241 _cell_angle_alpha 90.0 _cell_angle_beta 124.8112 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.158199270 0.685319970 0.494376600 C2 C 0.252408870 0.590944060 0.536429210 C3 C 0.087640020 0.613370440 -0.125366610 C4 C 0.206105270 0.637288890 0.734443260 C5 C 0.228634030 0.614716960 0.737723730 C6 C 0.043802550 0.568045580 -0.123912270 C7 C 0.132090070 0.658986310 0.081802680 C8 C 0.063979210 0.589275860 -0.345383450 C9 C 0.228766000 0.614627400 0.535072220 C10 C 0.088055970 0.613463220 0.079848270 C11 C 0.273141620 0.570058610 0.949349610 C12 C 0.206063030 0.637410870 0.328522990 C13 C 0.157983040 0.738090730 0.408159980 C14 C 0.110597910 0.636430570 0.287488990 C15 C 0.157935600 0.685657100 0.117436200 C16 C 0.184056480 0.659457240 0.324993620 C17 C 0.157702760 0.828019300 0.408627160 C18 C 0.184185180 0.659289430 0.529726040 C19 C 0.157917420 0.782203120 0.510867290 C20 C 0.132248330 0.658816860 0.286672450 C21 C 0.157332140 0.876839020 0.095308540 C22 C 0.110070780 0.636553490 -0.120699660 C23 C 0.157631720 0.783055530 0.103822310 C24 C 0.157839680 0.738303430 0.203358660 C25 C 0.157558970 0.828754940 0.204697610 C26 C 0.157418480 0.918071380 0.412436110 C27 C 0.042112090 0.566633710 -0.327078060 C28 C 0.274566510 0.568671820 0.760762840 C29 C 0.157271620 0.921403230 0.216557460 N1 N 0.065952590 0.590617410 0.074722100 N2 N 0.251001650 0.592256330 0.940714850 N3 N 0.157627760 0.873051340 0.507494420 H1 H 0.158309210 0.685176530 0.652385670 H2 H 0.066293310 0.590728900 0.221759920 H3 H 0.206206010 0.637153010 0.891790900 H4 H 0.250862680 0.592361760 1.085507770 H5 H 0.206792480 0.636706080 0.175506200 H6 H 0.110716420 0.636296780 0.444920010 H7 H 0.157824800 0.685796630 -0.040338760 H8 H 0.158025070 0.782047080 0.668246940 H9 H 0.109123890 0.635841340 -0.281561350 H10 H 0.157514880 0.784894020 -0.053121230 H11 H 0.157730600 0.872436640 0.653409400 H12 H 0.157104520 0.957587390 0.145588530 H13 H 0.292366860 0.550821280 0.773157530 H14 H 0.024311680 0.548480890 -0.481287270 H15 H 0.289398290 0.553724810 1.117426750 H16 H 0.027765730 0.551435050 -0.106962740 H17 H 0.157377050 0.950755700 0.504895250 O1 O 0.063234290 0.588787320 -0.526090170 O2 O 0.157195440 0.878267170 -0.082525990 O3 O 0.252907890 0.590462290 0.361543910 #END data_TH1_01954 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,1/2+z 3 1/2-x,+y,1/2+z 4 1/2+x,-y,+z _cell_length_a 14.7273 _cell_length_b 14.3465 _cell_length_c 13.3111 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.544436700 0.279829140 0.873872480 C2 C 0.872830990 0.101618460 0.729236750 C3 C 0.347508700 0.149326090 0.679526200 C4 C 0.692197300 0.188582120 0.912067250 C5 C 0.771323430 0.145976530 0.874017520 C6 C 0.191164390 0.066112430 0.756263540 C7 C 0.487685390 0.232539970 0.708325150 C8 C 0.282545420 0.105655260 0.608123680 C9 C 0.789608370 0.146316750 0.770233860 C10 C 0.330940170 0.148971120 0.783661640 C11 C 0.909604620 0.061166940 0.903671660 C12 C 0.727742110 0.189832440 0.704724340 C13 C 0.552249510 0.378264390 0.830967780 C14 C 0.393005110 0.190604430 0.850680200 C15 C 0.576652690 0.281412710 0.681728150 C16 C 0.650478680 0.231446870 0.741726010 C17 C 0.552916040 0.545638000 0.833013030 C18 C 0.632929650 0.230615640 0.846113400 C19 C 0.543820340 0.460105730 0.884210010 C20 C 0.470229040 0.231704540 0.812730980 C21 C 0.580075840 0.637295820 0.674275100 C22 C 0.427031000 0.191874880 0.643026090 C23 C 0.578615100 0.462724660 0.676728780 C24 C 0.569753460 0.379179730 0.726571490 C25 C 0.570351780 0.547524420 0.729070580 C26 C 0.553276960 0.713233170 0.836774660 C27 C 0.203010920 0.064040540 0.655384570 C28 C 0.931210450 0.059023670 0.804794950 C29 C 0.570042960 0.719931250 0.736989480 N1 N 0.252624850 0.107042580 0.819359540 N2 N 0.832320090 0.103079400 0.938300080 N3 N 0.544808730 0.629200830 0.884322910 H1 H 0.530930010 0.279161420 0.954418160 H2 H 0.240905580 0.106870890 0.893899270 H3 H 0.678716280 0.187930370 0.992291170 H4 H 0.819098090 0.102914610 1.012531430 H5 H 0.743768640 0.188887040 0.625249350 H6 H 0.379579810 0.189955870 0.930915660 H7 H 0.590135680 0.282072600 0.601303530 H8 H 0.530360570 0.459416180 0.964437920 H9 H 0.437806240 0.190979310 0.562473780 H10 H 0.592035680 0.466544580 0.596764450 H11 H 0.532331360 0.627686650 0.958694230 H12 H 0.576375420 0.787457240 0.701547390 H13 H 0.992867070 0.025305660 0.779740010 H14 H 0.153142730 0.031109270 0.607447700 H15 H 0.952130150 0.029920050 0.960889490 H16 H 0.132525630 0.035574440 0.792724600 H17 H 0.545618500 0.773830720 0.884570640 O1 O 0.295785590 0.105220540 0.517081000 O2 O 0.595255250 0.640405200 0.583664540 O3 O 0.889967910 0.101149170 0.638993580 #END data_TH1_01955 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 3/4-y,1/4+x,1/4+z 3 -x,1/2-y,+z 4 1/4+y,1/4-x,1/4+z 5 1/2+x,1/2+y,1/2+z 6 1/4-y,3/4+x,3/4+z 7 1/2-x,-y,1/2+z 8 3/4+y,3/4-x,3/4+z 9 -x,-y,-z 10 1/4+y,3/4-x,3/4-z 11 +x,1/2+y,-z 12 3/4-y,3/4+x,3/4-z 13 1/2-x,1/2-y,1/2-z 14 3/4+y,1/4-x,1/4-z 15 1/2+x,+y,1/2-z 16 1/4-y,1/4+x,1/4-z _cell_length_a 23.6514 _cell_length_b 23.6514 _cell_length_c 18.3714 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C -0.307749640 0.357085980 0.492819660 C2 C -0.301016620 0.294351440 0.797870380 C3 C -0.164026340 0.262902410 0.414090180 C4 C -0.359482180 0.318842570 0.606900210 C5 C -0.356163100 0.304031940 0.681121210 C6 C -0.172212870 0.192565840 0.292797800 C7 C -0.208348910 0.327833750 0.498006030 C8 C -0.112755050 0.231706810 0.389970230 C9 C -0.305025910 0.309829070 0.719588750 C10 C -0.215710770 0.257285660 0.376809280 C11 C -0.401347680 0.268791810 0.789260410 C12 C -0.257108460 0.330648290 0.682935670 C13 C -0.286190240 0.417966650 0.493798740 C14 C -0.264060200 0.287076360 0.400155500 C15 C -0.212725980 0.368194360 0.562681450 C16 C -0.260268650 0.345122380 0.610496770 C17 C -0.286609510 0.517511300 0.468067950 C18 C -0.311882720 0.339099270 0.572503430 C19 C -0.312230030 0.463877660 0.462159200 C20 C -0.259992270 0.321818380 0.460077440 C21 C -0.207787120 0.580481750 0.512296640 C22 C -0.161202240 0.298726660 0.475139740 C23 C -0.209618800 0.476414100 0.537462970 C24 C -0.234561560 0.424034790 0.531747980 C25 C -0.235202250 0.524133820 0.505708140 C26 C -0.287872710 0.617094790 0.441663680 C27 C -0.121272610 0.196078380 0.326175940 C28 C -0.353519950 0.273337300 0.829383160 C29 C -0.238503850 0.626361980 0.477067520 N1 N -0.218360660 0.221998210 0.316750050 N2 N -0.403244800 0.283519630 0.717331780 N3 N -0.311685030 0.564548030 0.436867200 H1 H -0.347582570 0.352426870 0.463533210 H2 H -0.255385270 0.218043200 0.290155690 H3 H -0.399149970 0.314206670 0.577707780 H4 H -0.439790130 0.279403140 0.689699520 H5 H -0.218380170 0.334607350 0.714075360 H6 H -0.303745800 0.282448500 0.371000990 H7 H -0.172952240 0.372842010 0.591922440 H8 H -0.351904590 0.459221640 0.432987320 H9 H -0.120799140 0.302136670 0.502648500 H10 H -0.170060600 0.482918350 0.566061140 H11 H -0.348467550 0.559711550 0.409959260 H12 H -0.220735100 0.668439670 0.479906190 H13 H -0.353369880 0.261335040 0.886190720 H14 H -0.085553710 0.172254720 0.305913630 H15 H -0.440748090 0.253281360 0.811724260 H16 H -0.179348460 0.166329410 0.245352370 H17 H -0.311291470 0.650643920 0.415171780 O1 O -0.067310640 0.236028570 0.421757690 O2 O -0.162962230 0.587123690 0.544869020 O3 O -0.256815030 0.299082050 0.832351790 #END data_TH1_01956 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 34.3216 _cell_length_b 32.6689 _cell_length_c 13.406 _cell_angle_alpha 90.0 _cell_angle_beta 35.4226 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.402829170 0.846452970 0.082545990 C2 C 0.418256520 1.013079980 0.197818830 C3 C 0.225345210 0.805419770 0.608339890 C4 C 0.413618690 0.924023510 0.023513830 C5 C 0.417211510 0.964093730 0.054734460 C6 C 0.119670130 0.767521470 0.728223150 C7 C 0.334970280 0.837153540 0.375162280 C8 C 0.165698250 0.792045700 0.791154920 C9 C 0.414509180 0.970961920 0.163941370 C10 C 0.228780110 0.799195050 0.497411470 C11 C 0.427041390 1.036551610 0.006104740 C12 C 0.408151070 0.937236670 0.241823430 C13 C 0.459791240 0.825148880 0.019792250 C14 C 0.285593000 0.811995930 0.324277860 C15 C 0.397715450 0.858323000 0.284943250 C16 C 0.404634510 0.898107010 0.211506260 C17 C 0.558988980 0.784122910 -0.166554420 C18 C 0.407410540 0.891633670 0.101552840 C19 C 0.509942360 0.801756270 -0.126831190 C20 C 0.337783820 0.830715770 0.265120260 C21 C 0.608277320 0.771853500 -0.098764600 C22 C 0.279481300 0.824637920 0.544103040 C23 C 0.504959590 0.814352330 0.090719740 C24 C 0.457045360 0.831584680 0.129698750 C25 C 0.556833390 0.790293230 -0.058200160 C26 C 0.658364110 0.742926120 -0.354953620 C27 C 0.113188820 0.772579080 0.841559390 C28 C 0.424732910 1.045264760 0.109636480 C29 C 0.659188530 0.747654870 -0.256309330 N1 N 0.175425700 0.780275210 0.560997020 N2 N 0.423453550 0.997343610 -0.021695750 N3 N 0.610093760 0.760428300 -0.313009600 H1 H 0.404969690 0.841477380 -0.002291890 H2 H 0.177990750 0.775851640 0.481396730 H3 H 0.415746870 0.919053950 -0.060977980 H4 H 0.425373630 0.992358170 -0.099781780 H5 H 0.406203020 0.943548660 0.325217560 H6 H 0.287747160 0.807046350 0.239726000 H7 H 0.395572720 0.863291550 0.369663680 H8 H 0.512057410 0.796803950 -0.211302670 H9 H 0.275294640 0.828980100 0.632760210 H10 H 0.504701240 0.818517800 0.171477260 H11 H 0.611538280 0.756053200 -0.390355860 H12 H 0.698060740 0.733410910 -0.292946670 H13 H 0.427687870 1.076610390 0.129060230 H14 H 0.068441230 0.762157970 0.973057470 H15 H 0.431848390 1.060047420 -0.060485070 H16 H 0.081203270 0.753131790 0.763301930 H17 H 0.695755480 0.725066330 -0.472403870 O1 O 0.161743630 0.797207020 0.889909570 O2 O 0.607254000 0.776863730 -0.005897910 O3 O 0.415964480 1.019702400 0.292665290 #END data_TH1_01957 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,-y,1/2-z 3 -x,1/2+y,1/2-z 4 1/2-x,1/2-y,+z 5 -x,-y,-z 6 1/2-x,+y,1/2+z 7 +x,1/2-y,1/2+z 8 1/2+x,1/2+y,-z _cell_length_a 46.8841 _cell_length_b 14.4805 _cell_length_c 10.3618 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.406052500 0.700308410 0.313452130 C2 C 0.501555710 0.659211900 0.664496140 C3 C 0.336347720 0.674811900 0.582859430 C4 C 0.454241770 0.761270380 0.401051510 C5 C 0.477091520 0.748911750 0.487824350 C6 C 0.292382350 0.804281140 0.590683700 C7 C 0.380571860 0.621984100 0.488803280 C8 C 0.312994160 0.661661770 0.678209920 C9 C 0.477572440 0.672967550 0.572574060 C10 C 0.336415100 0.750750560 0.498073430 C11 C 0.521882020 0.801319880 0.574026870 C12 C 0.454894090 0.609342240 0.569621390 C13 C 0.405680520 0.607831280 0.242523630 C14 C 0.358667640 0.762527100 0.408027860 C15 C 0.406430560 0.559363390 0.469111270 C16 C 0.432574590 0.621295500 0.484999870 C17 C 0.404882970 0.505225010 0.060491620 C18 C 0.432354520 0.697856650 0.400396440 C19 C 0.405186180 0.595713030 0.110728800 C20 C 0.380381400 0.698546670 0.404201970 C21 C 0.404767010 0.332592940 0.091729610 C22 C 0.358834700 0.610599540 0.576622170 C23 C 0.405590660 0.442952210 0.277833320 C24 C 0.405885660 0.531218530 0.327037490 C25 C 0.405083210 0.428338580 0.143587650 C26 C 0.404074970 0.403734110 -0.123187400 C27 C 0.291033310 0.732858940 0.674864890 C28 C 0.523650510 0.729859970 0.657986430 C29 C 0.404243460 0.326883620 -0.048681340 N1 N 0.314257240 0.813829710 0.504441330 N2 N 0.499435800 0.811423310 0.490972010 N3 N 0.404380510 0.490630460 -0.071577310 H1 H 0.405893440 0.759394410 0.248204780 H2 H 0.314348330 0.868113700 0.443681630 H3 H 0.454074530 0.820116370 0.336046690 H4 H 0.499046880 0.865715590 0.430250900 H5 H 0.455896220 0.551626010 0.636090040 H6 H 0.358518160 0.821370740 0.343017800 H7 H 0.406588380 0.500370970 0.534267460 H8 H 0.405025940 0.654582080 0.045764370 H9 H 0.358159260 0.552896560 0.643197710 H10 H 0.405731240 0.382330390 0.339206840 H11 H 0.404237700 0.545745490 -0.130855850 H12 H 0.403989700 0.259072570 -0.092420480 H13 H 0.541687770 0.723781080 0.722500790 H14 H 0.273444800 0.727228250 0.741944000 H15 H 0.538086590 0.854449840 0.567785740 H16 H 0.276270770 0.857820240 0.586774610 H17 H 0.403687920 0.400863230 -0.227631980 O1 O 0.312555180 0.595923460 0.752973960 O2 O 0.404925710 0.264661450 0.162585190 O3 O 0.502361560 0.593462310 0.739178180 #END data_TH1_01958 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,+y,1/2-z 4 1/2-x,1/2-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,-y,1/2+z 8 1/2+x,1/2+y,1/2-z _cell_length_a 32.0914 _cell_length_b 14.6417 _cell_length_c 11.5351 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.616305560 0.860172620 0.090300210 C2 C 0.449535400 0.770783050 -0.066662340 C3 C 0.681040360 0.859450160 -0.237452090 C4 C 0.537379540 0.897063470 0.088192710 C5 C 0.497315490 0.873140920 0.048242100 C6 C 0.731475060 1.005131360 -0.304654220 C7 C 0.635414060 0.790626250 -0.095672200 C8 C 0.702429630 0.854582620 -0.351642260 C9 C 0.491635390 0.796678820 -0.024002260 C10 C 0.685984590 0.935670080 -0.164382030 C11 C 0.423670380 0.903157580 0.042168670 C12 C 0.526546640 0.744255010 -0.055966140 C13 C 0.630700850 0.771327830 0.147023000 C14 C 0.665557440 0.939552180 -0.056272910 C15 C 0.606645730 0.718525300 -0.043158750 C16 C 0.565672510 0.767503230 -0.017061020 C17 C 0.659072520 0.675202110 0.296092460 C18 C 0.570945270 0.844453320 0.055453990 C19 C 0.647272330 0.762585790 0.256580540 C20 C 0.640646510 0.867564860 -0.023116010 C21 C 0.666350360 0.505483730 0.265530830 C22 C 0.655376950 0.786953970 -0.201156150 C23 C 0.636994220 0.609101550 0.113271330 C24 C 0.625461760 0.694335640 0.074560230 C25 C 0.654020030 0.597975350 0.224805440 C26 C 0.687578440 0.580209740 0.446555570 C27 C 0.728050800 0.933903640 -0.378966570 C28 C 0.416064190 0.830547020 -0.027436240 C29 C 0.683554150 0.503221760 0.382429860 N1 N 0.711258890 1.006910910 -0.200337630 N2 N 0.462902050 0.924614360 0.079530780 N3 N 0.675840160 0.664044330 0.405808120 H1 H 0.620355030 0.919553110 0.146241270 H2 H 0.714752650 1.061380700 -0.147915050 H3 H 0.541427100 0.956207120 0.143912580 H4 H 0.467039030 0.979299400 0.131224860 H5 H 0.521133320 0.685823790 -0.111675580 H6 H 0.669581750 0.998685890 -0.000522920 H7 H 0.602602600 0.659239010 -0.099022850 H8 H 0.651304340 0.821748060 0.312277260 H9 H 0.652215820 0.729260250 -0.259388510 H10 H 0.633510350 0.548310450 0.060516160 H11 H 0.679427900 0.719396660 0.456668930 H12 H 0.693133300 0.437883180 0.417111980 H13 H 0.384667940 0.815352050 -0.055542120 H14 H 0.744438900 0.934527530 -0.460893280 H15 H 0.399209200 0.948310360 0.072200020 H16 H 0.750358330 1.064635790 -0.323448390 H17 H 0.700286840 0.579873810 0.533547650 O1 O 0.698506400 0.788735570 -0.416596130 O2 O 0.662205510 0.437316050 0.204669760 O3 O 0.443941350 0.704387390 -0.129741910 #END data_TH1_01959 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,+y,1/2-z 4 1/2-x,1/2-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,-y,1/2+z 8 1/2+x,1/2+y,1/2-z _cell_length_a 34.031 _cell_length_b 10.9912 _cell_length_c 16.0653 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.618600740 0.231518210 0.945949570 C2 C 0.650382030 0.409160850 0.612762340 C3 C 0.680603670 -0.110536410 0.936653550 C4 C 0.643020490 0.404788440 0.849717470 C5 C 0.650368130 0.444699600 0.767770980 C6 C 0.734139340 -0.176413670 1.060000870 C7 C 0.634429430 0.035422230 0.881285810 C8 C 0.700911810 -0.229867210 0.929467010 C9 C 0.642753170 0.368067450 0.699457490 C10 C 0.688072910 -0.032046250 1.004045220 C11 C 0.672652380 0.601354140 0.674530400 C12 C 0.627673490 0.250765140 0.714009960 C13 C 0.575516510 0.193261320 0.940689970 C14 C 0.668641700 0.080892590 1.010236990 C15 C 0.604278190 0.088105980 0.820757500 C16 C 0.620485720 0.211656150 0.793947100 C17 C 0.507602320 0.184106550 0.980785490 C18 C 0.628259680 0.289524470 0.861998080 C19 C 0.546027170 0.227751130 0.994432850 C20 C 0.642196860 0.113390630 0.949285910 C21 C 0.459030690 0.059862880 0.898281840 C22 C 0.653420790 -0.074775340 0.875346960 C23 C 0.530191590 0.072835420 0.859457310 C24 C 0.567712410 0.115338720 0.872683080 C25 C 0.499435460 0.106462260 0.913298760 C26 C 0.439722130 0.176200480 1.022066360 C27 C 0.728303120 -0.256057920 0.996866650 C28 C 0.665982610 0.532275250 0.606158910 C29 C 0.429894830 0.101348150 0.958411730 N1 N 0.714840050 -0.067485270 1.064279990 N2 N 0.665216370 0.560078200 0.753257830 N3 N 0.477276630 0.217034100 1.033672340 H1 H 0.624606430 0.291634240 0.998429630 H2 H 0.720139060 -0.011181920 1.112447280 H3 H 0.648999610 0.464637980 0.902009320 H4 H 0.670645380 0.614754910 0.802230550 H5 H 0.622130250 0.193983860 0.660103930 H6 H 0.674614600 0.140802290 1.062499830 H7 H 0.598284620 0.028077760 0.768356910 H8 H 0.552019740 0.287625960 1.046704220 H9 H 0.648321420 -0.137242410 0.824261740 H10 H 0.522946260 0.012944990 0.808092050 H11 H 0.483187030 0.272598540 1.081922000 H12 H 0.399914910 0.070590880 0.950898810 H13 H 0.672169110 0.567528940 0.544686490 H14 H 0.744026650 -0.341539450 0.995236290 H15 H 0.684224200 0.693002970 0.670856110 H16 H 0.754364120 -0.194284030 1.110607950 H17 H 0.418484920 0.207971160 1.067339960 O1 O 0.694808170 -0.299555800 0.871178280 O2 O 0.451318510 -0.007941950 0.839808960 O3 O 0.643948030 0.343691300 0.552381030 #END data_TH1_01960 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,+y,1/2-z 4 1/2-x,1/2-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,-y,1/2+z 8 1/2+x,1/2+y,1/2-z _cell_length_a 21.1474 _cell_length_b 13.7717 _cell_length_c 22.2057 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.794263720 0.577534550 0.170722740 C2 C 1.000180490 0.339824600 0.081170460 C3 C 0.693781850 0.629335310 0.004739940 C4 C 0.861017500 0.420357290 0.178441420 C5 C 0.911433770 0.364630100 0.155373330 C6 C 0.564085110 0.596496030 -0.004606640 C7 C 0.788974640 0.627522870 0.064837710 C8 C 0.662214190 0.648777760 -0.053870820 C9 C 0.946907490 0.397954450 0.105884460 C10 C 0.659290410 0.595110180 0.054620270 C11 C 0.975420120 0.220439530 0.159742510 C12 C 0.931377210 0.487849300 0.079634100 C13 C 0.826537400 0.674778490 0.183005960 C14 C 0.689711580 0.576932970 0.109986630 C15 C 0.859091970 0.640756290 0.079206720 C16 C 0.882185190 0.542334900 0.102086810 C17 C 0.856192700 0.815994180 0.239812360 C18 C 0.846941620 0.508033230 0.151808930 C19 C 0.823490910 0.727004210 0.235808920 C20 C 0.753783640 0.593169870 0.114579570 C21 C 0.926128880 0.944809000 0.194343070 C22 C 0.759203260 0.645228080 0.010835280 C23 C 0.893659630 0.796041990 0.137291540 C24 C 0.861769960 0.709174860 0.133301590 C25 C 0.891450100 0.851066680 0.190649560 C26 C 0.885299670 0.956853350 0.297512390 C27 C 0.594457140 0.629431770 -0.054270580 C28 C 1.011379010 0.248263400 0.112309620 C29 C 0.920031720 0.994666460 0.251945740 N1 N 0.594914950 0.579534990 0.048484710 N2 N 0.926817930 0.276125650 0.181103780 N3 N 0.854099630 0.870306860 0.292262260 H1 H 0.767086220 0.551029920 0.209084130 H2 H 0.570327990 0.555045580 0.084234290 H3 H 0.833933360 0.393982210 0.216650350 H4 H 0.901370000 0.252419910 0.216508430 H5 H 0.959585780 0.511459270 0.041595260 H6 H 0.662659960 0.550531720 0.148209560 H7 H 0.886225290 0.667216760 0.040900280 H8 H 0.796412330 0.700586140 0.274010020 H9 H 0.784407660 0.671598350 -0.028400210 H10 H 0.921208530 0.825034690 0.100259050 H11 H 0.828842360 0.845073380 0.327383510 H12 H 0.944168560 1.063325630 0.257488650 H13 H 1.049507480 0.202582800 0.096461450 H14 H 0.568736590 0.642143110 -0.095624390 H15 H 0.983033600 0.152695680 0.183442860 H16 H 0.513780330 0.581715760 -0.004044330 H17 H 0.880222640 0.992831840 0.340618840 O1 O 0.691463130 0.678609840 -0.097887550 O2 O 0.957111760 0.976637330 0.151970900 O3 O 1.031659110 0.367610420 0.038042570 #END data_TH1_01961 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,-z _cell_length_a 14.6247 _cell_length_b 14.1274 _cell_length_c 15.5227 _cell_angle_alpha 90.0 _cell_angle_beta 90.5979 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.343273550 0.613604590 0.751866080 C2 C 0.372501940 0.784735860 0.413670900 C3 C 0.095189920 0.746774640 0.838403800 C4 C 0.364434080 0.593956150 0.587390500 C5 C 0.371221640 0.638183800 0.506279250 C6 C -0.048619740 0.640888550 0.904853580 C7 C 0.246572620 0.752313190 0.777867560 C8 C 0.011692410 0.797385660 0.867035520 C9 C 0.365432250 0.737302850 0.498860260 C10 C 0.102026030 0.647618840 0.844502860 C11 C 0.390498680 0.625488510 0.353042590 C12 C 0.352738070 0.791871510 0.573629230 C13 C 0.417744300 0.664640530 0.803642780 C14 C 0.181535630 0.600365120 0.817169570 C15 C 0.332344420 0.796933440 0.739895420 C16 C 0.346094980 0.748827140 0.652846690 C17 C 0.549093040 0.679917680 0.896731940 C18 C 0.352027870 0.649224030 0.659401570 C19 C 0.485280370 0.622309920 0.852653620 C20 C 0.252559290 0.652708260 0.784349290 C21 C 0.610897230 0.840671980 0.937018900 C22 C 0.168918870 0.798313590 0.804580340 C23 C 0.474192590 0.820365880 0.840230910 C24 C 0.411849320 0.764252820 0.797169400 C25 C 0.543989280 0.779197620 0.890826710 C26 C 0.680712950 0.693578220 0.990073420 C27 C -0.059580560 0.735986780 0.900754300 C28 C 0.385499540 0.720377230 0.341445160 C29 C 0.679643700 0.789390070 0.987119870 N1 N 0.029356200 0.597089120 0.877813340 N2 N 0.383693420 0.584666030 0.432583210 N3 N 0.617849080 0.639604220 0.946578940 H1 H 0.347850780 0.536753570 0.756883380 H2 H 0.034395710 0.526145940 0.882119560 H3 H 0.368986900 0.517408720 0.592416480 H4 H 0.387811760 0.513754760 0.438041710 H5 H 0.348544770 0.867993770 0.565750290 H6 H 0.186125320 0.523816750 0.822154760 H7 H 0.327766770 0.873667680 0.734884390 H8 H 0.489816730 0.545758520 0.857642220 H9 H 0.161526610 0.874549700 0.800742390 H10 H 0.472118990 0.896985860 0.837008850 H11 H 0.621371330 0.568551840 0.950713600 H12 H 0.730329450 0.830123490 1.022262330 H13 H 0.391123890 0.750538070 0.277679280 H14 H -0.122106450 0.768539680 0.922657690 H15 H 0.400146400 0.576569980 0.300179180 H16 H -0.100794960 0.594139880 0.929698230 H17 H 0.731240930 0.654250480 1.026932700 O1 O 0.004407660 0.883788370 0.862222620 O2 O 0.607579760 0.927363980 0.932706310 O3 O 0.367592880 0.871054260 0.405860720 #END data_TH1_01962 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,1/2-z 3 -x,1/2+y,-z 4 1/2-x,-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,1/2+z 7 +x,1/2-y,+z 8 1/2+x,+y,1/2-z _cell_length_a 12.5433 _cell_length_b 33.3703 _cell_length_c 15.9578 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.840127270 0.397884320 0.473751480 C2 C 0.653990290 0.554562670 0.531408180 C3 C 0.581337850 0.341216720 0.340874020 C4 C 0.855420490 0.475147990 0.464214920 C5 C 0.807498800 0.512691560 0.479200190 C6 C 0.614471740 0.301963810 0.188896650 C7 C 0.652420570 0.378836050 0.457490320 C8 C 0.488446950 0.322337080 0.298524060 C9 C 0.705327260 0.515141180 0.515305180 C10 C 0.683989230 0.339442970 0.305444110 C11 C 0.815944050 0.584613760 0.472317660 C12 C 0.651436590 0.479545510 0.536315120 C13 C 0.834965620 0.378523640 0.560403850 C14 C 0.771504530 0.357447090 0.346157860 C15 C 0.651199520 0.401593890 0.540547780 C16 C 0.698082360 0.442876690 0.521731680 C17 C 0.900161100 0.344010610 0.682101200 C18 C 0.800729550 0.440837370 0.485442760 C19 C 0.918374740 0.360551000 0.602064980 C20 C 0.755091850 0.376833910 0.421235530 C21 C 0.778184560 0.328468040 0.803354590 C22 C 0.567098780 0.361245020 0.417665780 C23 C 0.714710090 0.364370150 0.674858490 C24 C 0.732337700 0.380527790 0.596735950 C25 C 0.798347550 0.345806010 0.718989280 C26 C 0.967131690 0.309408520 0.803365500 C27 C 0.513791940 0.302574600 0.219550150 C28 C 0.717999320 0.589064930 0.506818100 C29 C 0.871234840 0.310124920 0.842351190 N1 N 0.697754470 0.319713260 0.229865180 N2 N 0.860328610 0.547772240 0.458571870 N3 N 0.982313050 0.325719250 0.725675660 H1 H 0.919322950 0.396329360 0.445747170 H2 H 0.771273930 0.318480260 0.204628360 H3 H 0.934302610 0.473585630 0.436319300 H4 H 0.933425310 0.545948740 0.432739760 H5 H 0.572899310 0.482448090 0.564003910 H6 H 0.850403740 0.355905910 0.318286800 H7 H 0.572120030 0.403146620 0.568503510 H8 H 0.997248260 0.359004830 0.574150430 H9 H 0.487094170 0.362078790 0.443292890 H10 H 0.637277090 0.365260770 0.704965860 H11 H 1.055098980 0.324468120 0.699161360 H12 H 0.861763490 0.296956660 0.903831550 H13 H 0.685053770 0.618626210 0.516897080 H14 H 0.449579130 0.288255660 0.185646870 H15 H 0.864665140 0.609886200 0.453667080 H16 H 0.634827950 0.287433430 0.130346450 H17 H 1.037148870 0.295919970 0.831345680 O1 O 0.398323750 0.323565910 0.328391330 O2 O 0.689980540 0.329720420 0.836569500 O3 O 0.564956940 0.557326170 0.562807050 #END data_TH1_01963 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,+y,1/2-z 4 1/2-x,1/2-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,-y,1/2+z 8 1/2+x,1/2+y,1/2-z _cell_length_a 14.5188 _cell_length_b 20.0613 _cell_length_c 21.8463 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.146973970 0.611753330 0.847607450 C2 C -0.116027580 0.615566440 1.047381660 C3 C 0.400454800 0.622452600 0.950155090 C4 C 0.005202490 0.559512950 0.901233950 C5 C -0.057440200 0.562099200 0.950496880 C6 C 0.543874750 0.532834050 0.929580790 C7 C 0.247439740 0.661350020 0.925521000 C8 C 0.485895880 0.629090180 0.987191510 C9 C -0.050362590 0.612331420 0.995228970 C10 C 0.391627400 0.572179730 0.905599580 C11 C -0.188726310 0.516357780 1.002853250 C12 C 0.020231470 0.660078750 0.990159240 C13 C 0.137899060 0.681733570 0.820704890 C14 C 0.310296200 0.566355540 0.870736840 C15 C 0.161553100 0.705104640 0.929687010 C16 C 0.081434600 0.657630740 0.942111580 C17 C 0.116746250 0.764593010 0.742630380 C18 C 0.073556130 0.606926170 0.897497820 C19 C 0.123536470 0.697084180 0.760013570 C20 C 0.239467320 0.610641810 0.880918560 C21 C 0.117457050 0.886974180 0.768770090 C22 C 0.326872800 0.666960800 0.959502570 C23 C 0.139163510 0.798342260 0.848225780 C24 C 0.145813370 0.732480950 0.865275190 C25 C 0.124501920 0.815608380 0.786557580 C26 C 0.095452360 0.846735160 0.663710470 C27 C 0.556798420 0.580003290 0.973098850 C28 C -0.185753760 0.563301170 1.047368640 C29 C 0.102286570 0.898158150 0.703626490 N1 N 0.464155140 0.528450670 0.896505250 N2 N -0.126969420 0.515169980 0.955614810 N3 N 0.102328410 0.781735850 0.681975650 H1 H 0.140864840 0.572618940 0.813201690 H2 H 0.457690280 0.492517560 0.864599900 H3 H -0.000856350 0.520539380 0.866954360 H4 H -0.131901500 0.479269650 0.923557820 H5 H 0.023829190 0.698097100 1.025337900 H6 H 0.304180110 0.527382430 0.836461230 H7 H 0.167657150 0.744176540 0.964043620 H8 H 0.117460560 0.658091450 0.725753690 H9 H 0.335823650 0.705106370 0.994139280 H10 H 0.144839950 0.838775080 0.880925840 H11 H 0.096800820 0.745151660 0.650621180 H12 H 0.096556860 0.949056480 0.687755320 H13 H -0.235605430 0.562902740 1.084154550 H14 H 0.620667400 0.582171800 0.998501550 H15 H -0.240013210 0.477154690 1.002072330 H16 H 0.595744660 0.495957310 0.918476540 H17 H 0.084187140 0.854066270 0.615161490 O1 O 0.494912080 0.672573920 1.026264190 O2 O 0.124062180 0.932177840 0.806382270 O3 O -0.110984000 0.658956960 1.086855340 #END data_TH1_01964 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,+y,1/2-z 4 1/2-x,1/2-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,-y,1/2+z 8 1/2+x,1/2+y,1/2-z _cell_length_a 20.5733 _cell_length_b 14.1375 _cell_length_c 20.7802 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.283206770 0.177413940 0.556626670 C2 C 0.211136880 0.116139530 0.823197460 C3 C 0.420163410 -0.050702500 0.531650080 C4 C 0.193148470 0.156114560 0.642496870 C5 C 0.177566980 0.141148200 0.707783860 C6 C 0.410622190 -0.175960840 0.428484570 C7 C 0.378750210 0.085185960 0.588942970 C8 C 0.469081160 -0.127694920 0.526036910 C9 C 0.226977610 0.131932340 0.754209280 C10 C 0.370002230 -0.040780500 0.486089340 C11 C 0.096668660 0.120781770 0.790165370 C12 C 0.292318870 0.137850390 0.734592220 C13 C 0.326744680 0.264763380 0.560478270 C14 C 0.323884340 0.032502640 0.491881700 C15 C 0.375443930 0.160602540 0.641489500 C16 C 0.307617520 0.152451030 0.670893110 C17 C 0.364931910 0.420405030 0.533781370 C18 C 0.257529430 0.161593070 0.624757730 C19 C 0.320439110 0.345839410 0.524285340 C20 C 0.328621070 0.094362890 0.542855010 C21 C 0.462274230 0.490428040 0.589967700 C22 C 0.423720540 0.013620120 0.583210690 C23 C 0.420250710 0.328531050 0.615782880 C24 C 0.376872050 0.255680400 0.606577640 C25 C 0.415068880 0.412267890 0.579531230 C26 C 0.402356650 0.576408320 0.506279040 C27 C 0.460015430 -0.189435770 0.470590240 C28 C 0.141796230 0.111333870 0.837184830 C29 C 0.451632520 0.573134790 0.549444960 N1 N 0.366625280 -0.104190220 0.435401400 N2 N 0.113308870 0.135270740 0.727230270 N3 N 0.359957100 0.502891220 0.498171940 H1 H 0.244541250 0.184456790 0.521052210 H2 H 0.330693770 -0.096957460 0.402856750 H3 H 0.154649770 0.163130670 0.607046210 H4 H 0.078033270 0.141879620 0.693929660 H5 H 0.329211720 0.130458530 0.771494620 H6 H 0.285362080 0.039545110 0.456458480 H7 H 0.414050840 0.153562650 0.677009610 H8 H 0.281922440 0.352829360 0.488851430 H9 H 0.462911330 0.004071990 0.617467270 H10 H 0.459378390 0.324468120 0.650609710 H11 H 0.324045710 0.508560270 0.465462440 H12 H 0.484383800 0.632470860 0.554729310 H13 H 0.127084780 0.099925890 0.886546200 H14 H 0.494043800 -0.246889940 0.463804050 H15 H 0.044946080 0.117426370 0.799633210 H16 H 0.403110740 -0.221089270 0.387021820 H17 H 0.393688590 0.637230700 0.475763860 O1 O 0.513165870 -0.137541090 0.565272640 O2 O 0.506332720 0.484683980 0.629607340 O3 O 0.253516930 0.107895700 0.864396120 #END data_TH1_01965 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,-z _cell_length_a 10.971 _cell_length_b 18.8703 _cell_length_c 9.2142 _cell_angle_alpha 111.1279 _cell_angle_beta 89.4871 _cell_angle_gamma 111.6403 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.067068050 0.266908470 0.760394910 C2 C -0.299945630 0.430768570 0.881193320 C3 C 0.243061870 0.337577240 0.387335500 C4 C -0.026690140 0.364079370 0.959004160 C5 C -0.117328380 0.402842450 0.983643520 C6 C 0.517122980 0.406847990 0.398345060 C7 C 0.054098810 0.281040880 0.507241240 C8 C 0.296866690 0.360453700 0.254567060 C9 C -0.203934620 0.390227830 0.856646570 C10 C 0.327934180 0.350398920 0.516155040 C11 C -0.209242460 0.492456820 1.161027710 C12 C -0.198907920 0.338296420 0.704319680 C13 C -0.024215270 0.176188230 0.674281750 C14 C 0.275823720 0.328460310 0.641400950 C15 C -0.091936700 0.242583740 0.523668760 C16 C -0.110506190 0.300415190 0.680049080 C17 C -0.117662740 0.030885680 0.620012630 C18 C -0.024085450 0.313600910 0.808610150 C19 C -0.026923300 0.111378450 0.711964190 C20 C 0.140427470 0.294240680 0.635901160 C21 C -0.300374940 -0.067777230 0.393791930 C22 C 0.105136480 0.302488000 0.385101300 C23 C -0.199138450 0.084321840 0.456035690 C24 C -0.110637270 0.162924280 0.545644490 C25 C -0.204265520 0.016831660 0.491605350 C26 C -0.209801790 -0.114406210 0.567763100 C27 C 0.441071940 0.396168900 0.271105070 C28 C -0.295158160 0.482944290 1.044149280 C29 C -0.295716400 -0.132148070 0.442832150 N1 N 0.463623850 0.384944590 0.518026560 N2 N -0.122481460 0.453996950 1.133410580 N3 N -0.122925010 -0.035652940 0.654726040 H1 H 0.133726240 0.277108480 0.859628840 H2 H 0.524168160 0.394062620 0.610316260 H3 H 0.039726670 0.374224630 1.057815010 H4 H -0.060415960 0.462938890 1.224106120 H5 H -0.266868390 0.329859270 0.609062680 H6 H 0.342182280 0.338609100 0.740269870 H7 H -0.158486990 0.232404720 0.424583700 H8 H 0.039492960 0.121558940 0.810810070 H9 H 0.042477650 0.293413210 0.284265070 H10 H -0.267101140 0.071449500 0.356440990 H11 H -0.060865670 -0.025454310 0.746657060 H12 H -0.363241880 -0.195102300 0.376344900 H13 H -0.362594840 0.514215430 1.069775280 H14 H 0.486379950 0.414134330 0.178332550 H15 H -0.204257040 0.530945780 1.282768810 H16 H 0.624381540 0.433271370 0.412687600 H17 H -0.204900750 -0.161394190 0.605947100 O1 O 0.224508560 0.349785620 0.141228530 O2 O -0.376669500 -0.081305000 0.281334980 O3 O -0.376239160 0.420571560 0.771994130 #END data_TH1_01966 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 11.5848 _cell_length_b 31.4985 _cell_length_c 11.6553 _cell_angle_alpha 90.0 _cell_angle_beta 70.3108 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.037064930 0.133777870 0.645399880 C2 C 0.478244110 0.214006580 0.671188420 C3 C 0.183093710 0.011094790 0.504930060 C4 C 0.146891610 0.175456090 0.770257440 C5 C 0.255946440 0.194612260 0.772967900 C6 C 0.072081120 -0.063801350 0.615844380 C7 C 0.186757890 0.087750470 0.499461900 C8 C 0.238413240 -0.030081280 0.451555630 C9 C 0.362709270 0.193909600 0.669415300 C10 C 0.077030530 0.012506490 0.609122990 C11 C 0.364000580 0.233272370 0.883183570 C12 C 0.359241890 0.173785700 0.562830060 C13 C 0.019162770 0.155412660 0.535292360 C14 C 0.025345680 0.051732450 0.658950970 C15 C 0.233152510 0.132035610 0.452772310 C16 C 0.252887970 0.155071250 0.560019390 C17 C -0.088230790 0.192999190 0.422828150 C18 C 0.146312180 0.156005530 0.664642030 C19 C -0.086934130 0.174362440 0.532379500 C20 C 0.080222530 0.088722250 0.604120870 C21 C 0.016925380 0.211837310 0.201881350 C22 C 0.237072260 0.049436170 0.450952220 C23 C 0.124234330 0.172685840 0.323754910 C24 C 0.125666920 0.154478360 0.430595900 C25 C 0.017198120 0.192288600 0.317920100 C26 C -0.197535650 0.230646500 0.311920340 C27 C 0.173867000 -0.067382860 0.515902820 C28 C 0.469754660 0.233725340 0.786876290 C29 C -0.099399060 0.231060410 0.207864550 N1 N 0.024117400 -0.025277940 0.662045090 N2 N 0.259644340 0.214431020 0.877736990 N3 N -0.193436030 0.212309270 0.416809340 H1 H -0.045132420 0.134506570 0.726150510 H2 H -0.051771210 -0.024193120 0.736591600 H3 H 0.064997450 0.176173530 0.850671910 H4 H 0.183147370 0.214893700 0.951726630 H5 H 0.442959760 0.173787730 0.484676870 H6 H -0.056528200 0.052473750 0.739383840 H7 H 0.315228630 0.131305130 0.372147190 H8 H -0.168795490 0.175080290 0.612827300 H9 H 0.318647620 0.047269850 0.370835720 H10 H 0.203847780 0.172667890 0.241426150 H11 H -0.268768080 0.212780400 0.491983880 H12 H -0.105535980 0.245822400 0.126335070 H13 H 0.550804260 0.248894450 0.794044880 H14 H 0.209588880 -0.098324800 0.481559300 H15 H 0.355936870 0.247756970 0.969834220 H16 H 0.022904110 -0.091145210 0.664842030 H17 H -0.284690040 0.244763390 0.318109290 O1 O 0.330875440 -0.031977830 0.360777070 O2 O 0.107893120 0.211535130 0.109422320 O3 O 0.572294550 0.213719600 0.581865150 #END data_TH1_01967 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,1/2+y,1/2-z 4 1/2-x,-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,1/2-y,1/2+z 8 1/2+x,+y,1/2-z _cell_length_a 25.6326 _cell_length_b 12.0992 _cell_length_c 27.5269 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.352992120 0.475063950 0.702816470 C2 C 0.482803660 0.867643910 0.703641920 C3 C 0.252196340 0.551855610 0.581943450 C4 C 0.445208810 0.562536400 0.703382620 C5 C 0.475441410 0.659893180 0.703571580 C6 C 0.236149420 0.401611670 0.506641990 C7 C 0.293613810 0.597338530 0.658181860 C8 C 0.216920430 0.583847130 0.541427980 C9 C 0.451328020 0.764405040 0.703441290 C10 C 0.277083540 0.448170090 0.582544060 C11 C 0.559766050 0.747030300 0.704059140 C12 C 0.396505260 0.770533550 0.703114230 C13 C 0.317741440 0.492889880 0.746873330 C14 C 0.310449460 0.418697060 0.621152230 C15 C 0.307468840 0.667225370 0.702564540 C16 C 0.366935650 0.675601370 0.702927440 C17 C 0.275395550 0.448006140 0.822148730 C18 C 0.391641700 0.571166130 0.703064800 C19 C 0.309303170 0.418586930 0.783943570 C20 C 0.318362370 0.492949280 0.658343060 C21 C 0.214669110 0.583636100 0.862569340 C22 C 0.261059360 0.625961000 0.620470800 C23 C 0.259914350 0.625855190 0.784080760 C24 C 0.292993560 0.597281370 0.746761140 C25 C 0.250506520 0.551695600 0.822476040 C26 C 0.233388520 0.401332810 0.897527240 C27 C 0.211036630 0.499900270 0.503852630 C28 C 0.539050320 0.850012260 0.703949600 C29 C 0.208243780 0.499623180 0.900038610 N1 N 0.268287250 0.375417330 0.544577660 N2 N 0.529400050 0.654121850 0.703881850 N3 N 0.266058220 0.375191010 0.859980080 H1 H 0.372075440 0.394510830 0.702919820 H2 H 0.286134480 0.301271180 0.545082070 H3 H 0.464201510 0.482282900 0.703483950 H4 H 0.546571260 0.579254130 0.703971800 H5 H 0.379134960 0.852219470 0.703015910 H6 H 0.329466370 0.338469310 0.621270460 H7 H 0.288414650 0.747656950 0.702457390 H8 H 0.328315040 0.338353740 0.784033830 H9 H 0.241320160 0.705118490 0.618935630 H10 H 0.240158020 0.705013900 0.785395760 H11 H 0.283908120 0.301042100 0.859671680 H12 H 0.182637540 0.517851830 0.930221990 H13 H 0.564119040 0.921914810 0.704093480 H14 H 0.185864990 0.518177450 0.473359610 H15 H 0.601447650 0.732302020 0.704293620 H16 H 0.232258970 0.338241490 0.479083560 H17 H 0.229101620 0.337915440 0.925013400 O1 O 0.194872540 0.673865940 0.540235780 O2 O 0.192586430 0.673632160 0.863505690 O3 O 0.462513000 0.959538240 0.703517010 #END data_TH1_01968 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 11.1371 _cell_length_b 35.5748 _cell_length_c 16.4918 _cell_angle_alpha 90.0 _cell_angle_beta 55.8374 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.279037480 0.624716100 0.616356290 C2 C 0.731400510 0.511474050 0.434920460 C3 C 0.129453660 0.618986620 0.425528630 C4 C 0.395766340 0.564895420 0.633380670 C5 C 0.507448710 0.537881490 0.586605900 C6 C -0.164169470 0.611100660 0.499990410 C7 C 0.318835340 0.624643390 0.454225160 C8 C 0.085636930 0.617210490 0.355449560 C9 C 0.613110920 0.539799550 0.485049680 C10 C 0.025668190 0.616760010 0.527315200 C11 C 0.621779030 0.482396360 0.596711780 C12 C 0.605864990 0.569100600 0.430616420 C13 C 0.365149170 0.661396850 0.585786220 C14 C 0.068444150 0.618480290 0.593097580 C15 C 0.473006210 0.628889170 0.428550080 C16 C 0.496937880 0.595490040 0.476144000 C17 C 0.436068700 0.722371010 0.607185920 C18 C 0.391512770 0.593241360 0.578180930 C19 C 0.347278440 0.690233700 0.647362570 C20 C 0.213510560 0.622376850 0.556273610 C21 C 0.635707340 0.758753540 0.462503410 C22 C 0.276884930 0.622961090 0.390130410 C23 C 0.557128280 0.695070920 0.444670970 C24 C 0.470560600 0.663684200 0.483753290 C25 C 0.541449520 0.725003530 0.505709440 C26 C 0.505334040 0.783397040 0.630291750 C27 C -0.069961230 0.613076820 0.401371390 C28 C 0.726661870 0.482622660 0.499406020 C29 C 0.608628570 0.787706080 0.533440450 N1 N -0.119339060 0.612848110 0.561932960 N2 N 0.514839030 0.509009120 0.639978570 N3 N 0.420876630 0.751873640 0.667072000 H1 H 0.197722900 0.622965660 0.695083150 H2 H -0.193416070 0.611260980 0.634792090 H3 H 0.314746660 0.563161570 0.711796340 H4 H 0.439116670 0.507689930 0.712634940 H5 H 0.688812530 0.569790430 0.352579100 H6 H -0.012513130 0.616737760 0.671521280 H7 H 0.554191380 0.630635040 0.349941000 H8 H 0.266266150 0.688482310 0.725776390 H9 H 0.354093500 0.624596660 0.311387840 H10 H 0.639222830 0.697960810 0.366878740 H11 H 0.345403170 0.749930280 0.739659920 H12 H 0.673702510 0.812987070 0.506591960 H13 H 0.809813590 0.461168600 0.467344070 H14 H -0.108806000 0.611608690 0.354297890 H15 H 0.616501760 0.461198060 0.645768270 H16 H -0.280111470 0.608029930 0.535428820 H17 H 0.483661410 0.804594210 0.684078360 O1 O 0.174485510 0.619092810 0.266452420 O2 O 0.728174210 0.761587230 0.374214120 O3 O 0.824508660 0.512655460 0.346447000 #END data_TH1_01969 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,1/2-z 3 -x,1/2+y,-z 4 1/2-x,-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,1/2+z 7 +x,1/2-y,+z 8 1/2+x,+y,1/2-z _cell_length_a 21.7688 _cell_length_b 29.6351 _cell_length_c 10.3681 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.285134740 0.011013090 0.264982800 C2 C 0.367307200 -0.129265460 -0.084798090 C3 C 0.258655110 0.119832470 -0.005713090 C4 C 0.274732780 -0.070684740 0.179011270 C5 C 0.295996600 -0.103909790 0.092510020 C6 C 0.149562920 0.169027390 -0.012587210 C7 C 0.319256330 0.060009040 0.088324840 C8 C 0.252708570 0.156906380 -0.101551150 C9 C 0.344490800 -0.094496950 0.006848430 C10 C 0.210493100 0.109587290 0.079993660 C11 C 0.289028550 -0.179277360 0.007769030 C12 C 0.371564580 -0.051381350 0.008611460 C13 C 0.344261250 0.024297240 0.334670610 C14 C 0.216637740 0.074361980 0.170494640 C15 C 0.374833060 0.029267620 0.107621840 C16 C 0.350869450 -0.018911460 0.092966260 C17 C 0.410018500 0.039838980 0.515251710 C18 C 0.302136820 -0.028804860 0.178493850 C19 C 0.352198770 0.026973300 0.466214940 C20 C 0.270540520 0.050070480 0.173850800 C21 C 0.520129850 0.063413340 0.481814870 C22 C 0.313178340 0.094402610 0.000062490 C23 C 0.449419560 0.046769560 0.297264760 C24 C 0.393018230 0.034220530 0.249231640 C25 C 0.458952690 0.049809890 0.431226040 C26 C 0.475063010 0.055248480 0.697492900 C27 C 0.194073590 0.180607590 -0.097652450 C28 C 0.335432090 -0.172428910 -0.077024280 C29 C 0.523987220 0.065280860 0.622051480 N1 N 0.156890600 0.134670780 0.074078320 N2 N 0.269433520 -0.146366790 0.090532380 N3 N 0.419534320 0.042864550 0.647038010 H1 H 0.247531680 0.003361390 0.330943600 H2 H 0.122488760 0.127282190 0.135496800 H3 H 0.237277220 -0.078291860 0.244726460 H4 H 0.234738620 -0.153027160 0.151904560 H5 H 0.408793090 -0.045199520 -0.058538450 H6 H 0.179194380 0.066728170 0.236215320 H7 H 0.412375940 0.036908680 0.041753330 H8 H 0.314732560 0.019352310 0.531890180 H9 H 0.349392810 0.103131610 -0.067221470 H10 H 0.488007250 0.054666240 0.235155240 H11 H 0.384455860 0.035715320 0.706983160 H12 H 0.567323710 0.074975460 0.664886620 H13 H 0.349883110 -0.199147640 -0.141279660 H14 H 0.186882450 0.207958610 -0.165047000 H15 H 0.264815720 -0.211109670 0.014953200 H16 H 0.105716820 0.186241450 -0.008256100 H17 H 0.477054600 0.056446980 0.801825510 O1 O 0.294168110 0.166350950 -0.177117570 O2 O 0.563363330 0.072256030 0.410135920 O3 O 0.409520130 -0.121710810 -0.160262400 #END data_TH1_01970 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,-z _cell_length_a 18.4409 _cell_length_b 11.1237 _cell_length_c 16.0832 _cell_angle_alpha 90.0 _cell_angle_beta 62.5819 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.472465790 1.433737410 0.210490900 C2 C 0.761262620 1.131949670 0.050231000 C3 C 0.569088410 1.740974430 0.290301660 C4 C 0.574069380 1.303592670 0.072376910 C5 C 0.644538970 1.230707080 0.035801330 C6 C 0.549883310 1.973620370 0.239072250 C7 C 0.545795070 1.527629100 0.287815430 C8 C 0.603972510 1.842670160 0.320263490 C9 C 0.686882490 1.208666520 0.088069300 C10 C 0.527204570 1.760950000 0.237246500 C11 C 0.741345100 1.108615150 -0.089609960 C12 C 0.657924980 1.260446850 0.177550370 C13 C 0.419250790 1.372273350 0.304018580 C14 C 0.494362330 1.663841090 0.209227990 C15 C 0.549627210 1.394402480 0.308510280 C16 C 0.589159340 1.331610690 0.213359020 C17 C 0.298189660 1.282841690 0.425256060 C18 C 0.547202830 1.353021570 0.160144540 C19 C 0.338766850 1.339005410 0.336964050 C20 C 0.503866000 1.548930270 0.234556270 C21 C 0.297035890 1.201848470 0.572235200 C22 C 0.577806010 1.622518930 0.315103180 C23 C 0.421434930 1.296040690 0.443470720 C24 C 0.461134820 1.350872360 0.357314860 C25 C 0.339191870 1.261007960 0.479032260 C26 C 0.176263520 1.193658120 0.545796650 C27 C 0.590794820 1.960623630 0.290117080 C28 C 0.784860490 1.083870440 -0.043032960 C29 C 0.212114680 1.170076620 0.600992740 N1 N 0.518724960 1.877621620 0.212941850 N2 N 0.673192120 1.179651570 -0.052245300 N3 N 0.217252430 1.248277680 0.460437430 H1 H 0.440122380 1.450230770 0.169399580 H2 H 0.488732160 1.891706890 0.174978180 H3 H 0.541836150 1.320047260 0.031469050 H4 H 0.642801360 1.195547970 -0.089523970 H5 H 0.691894750 1.241763390 0.216009450 H6 H 0.462141330 1.680226690 0.168297190 H7 H 0.581925800 1.377941620 0.349535970 H8 H 0.306566530 1.355454350 0.296019090 H9 H 0.610366430 1.610150820 0.355974660 H10 H 0.451274610 1.277981000 0.486574270 H11 H 0.188032920 1.263989320 0.421840510 H12 H 0.178047000 1.126750480 0.668193360 H13 H 0.838530370 1.027341860 -0.074489290 H14 H 0.614729840 2.038361370 0.309696370 H15 H 0.757926660 1.073704340 -0.158928820 H16 H 0.539495950 2.060505170 0.216044690 H17 H 0.113254050 1.170719390 0.565973550 O1 O 0.640711580 1.827103880 0.366522480 O2 O 0.331717170 1.182063650 0.620193800 O3 O 0.799045720 1.111695790 0.094701600 #END data_TH1_01971 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,+y,1/2-z 4 1/2-x,1/2-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,-y,1/2+z 8 1/2+x,1/2+y,1/2-z _cell_length_a 11.2919 _cell_length_b 24.3364 _cell_length_c 22.2331 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.192630220 0.930768270 0.596725960 C2 C 0.303506410 1.025755200 0.829234390 C3 C 0.088020230 0.767994790 0.652209950 C4 C 0.166162010 1.009932730 0.673407970 C5 C 0.195235410 1.031690830 0.730299990 C6 C -0.124342570 0.721379120 0.613703960 C7 C 0.223784520 0.844689940 0.651862590 C8 C 0.057613620 0.711692010 0.673108020 C9 C 0.272197460 1.003215200 0.769136290 C10 C 0.011770650 0.797383420 0.613829100 C11 C 0.174905010 1.103626790 0.803740500 C12 C 0.319898050 0.952604620 0.750421000 C13 C 0.314968240 0.921565460 0.569176260 C14 C 0.041506700 0.850746170 0.594284210 C15 C 0.335086850 0.877320760 0.667668630 C16 C 0.291617600 0.931304880 0.694911470 C17 C 0.467925290 0.926774710 0.494353070 C18 C 0.214225090 0.960320830 0.656341790 C19 C 0.351425880 0.938657130 0.513111050 C20 C 0.146427720 0.873754910 0.613319190 C21 C 0.668991850 0.885124320 0.512983110 C22 C 0.194618680 0.792610310 0.670891030 C23 C 0.506093200 0.880969500 0.589314710 C24 C 0.392418790 0.892527750 0.607696670 C25 C 0.545940060 0.897891180 0.532275220 C26 C 0.619816640 0.932459090 0.418785580 C27 C -0.055029100 0.690918360 0.650584820 C28 C 0.248279650 1.078358320 0.843204700 C29 C 0.699220100 0.904865410 0.453027910 N1 N -0.093074270 0.773052680 0.595521890 N2 N 0.148407830 1.081481410 0.748846540 N3 N 0.507382630 0.943370460 0.438242560 H1 H 0.132908630 0.953172130 0.566988350 H2 H -0.147499810 0.794155500 0.568058270 H3 H 0.106675550 1.032234430 0.643774000 H4 H 0.093353230 1.101784570 0.720986980 H5 H 0.378847070 0.931698380 0.781358270 H6 H -0.017953330 0.873077660 0.564663350 H7 H 0.394710530 0.854948860 0.697363470 H8 H 0.291913880 0.960969070 0.483499540 H9 H 0.251392900 0.768910500 0.700433140 H10 H 0.568292890 0.858811360 0.617438270 H11 H 0.451410370 0.964031740 0.411181510 H12 H 0.787534110 0.896863480 0.436358550 H13 H 0.267512760 1.096932370 0.886305310 H14 H -0.082231560 0.650156040 0.664177070 H15 H 0.133077920 1.142713450 0.813321410 H16 H -0.208295420 0.706641390 0.596520110 H17 H 0.640658450 0.947439210 0.374146550 O1 O 0.122901110 0.685407810 0.706587620 O2 O 0.738336180 0.859972800 0.545383660 O3 O 0.370409900 1.001544070 0.863748180 #END data_TH1_01972 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 17.1474 _cell_length_b 17.0918 _cell_length_c 22.6827 _cell_angle_alpha 90.0 _cell_angle_beta 66.3152 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.073788450 0.921849760 0.442352430 C2 C 0.404113820 0.814635840 0.422966050 C3 C -0.033719000 0.702307650 0.417877570 C4 C 0.188526320 0.917564720 0.489467580 C5 C 0.269167840 0.890364340 0.483070070 C6 C -0.194608590 0.654053500 0.503806010 C7 C 0.078621520 0.798813350 0.385349300 C8 C -0.066799980 0.625921140 0.406468580 C9 C 0.318976540 0.843655320 0.430226880 C10 C -0.082158280 0.749563360 0.470769860 C11 C 0.378543090 0.883719830 0.523899480 C12 C 0.287187060 0.824378120 0.383723590 C13 C 0.095210760 0.962938490 0.377904810 C14 C -0.050161320 0.821898340 0.481116140 C15 C 0.164594160 0.835593380 0.344230860 C16 C 0.208493900 0.850870580 0.389890060 C17 C 0.096159010 1.066840800 0.306356230 C18 C 0.159121000 0.897739000 0.443188130 C19 C 0.070991510 1.037461490 0.369410860 C20 C 0.029322730 0.845708930 0.438651230 C21 C 0.172210740 1.051167120 0.186111830 C22 C 0.047287590 0.728232350 0.375325690 C23 C 0.169057260 0.944879810 0.263062930 C24 C 0.144548110 0.916107270 0.324569340 C25 C 0.145294760 1.020813500 0.252829630 C26 C 0.096282170 1.171654340 0.235583390 C27 C -0.151335520 0.605854750 0.453935590 C28 C 0.429601860 0.838638220 0.474303770 C29 C 0.143506990 1.130474250 0.182078360 N1 N -0.161854210 0.723894500 0.512564270 N2 N 0.300610760 0.909224380 0.528765420 N3 N 0.072861730 1.141542900 0.296136790 H1 H 0.035721580 0.958005060 0.483486210 H2 H -0.196404890 0.757801860 0.550377920 H3 H 0.150587120 0.953577430 0.530433450 H4 H 0.264861240 0.942649210 0.566538510 H5 H 0.327072940 0.788320800 0.343625260 H6 H -0.088056080 0.857931120 0.522082060 H7 H 0.202600860 0.799487490 0.303162120 H8 H 0.033069140 1.073457720 0.410393450 H9 H 0.082984160 0.690504770 0.335074650 H10 H 0.206878880 0.910926060 0.220857500 H11 H 0.037702100 1.174374270 0.334506740 H12 H 0.161012380 1.155924870 0.134822840 H13 H 0.490931450 0.819382060 0.471814310 H14 H -0.178977380 0.550958990 0.448319000 H15 H 0.396394490 0.902139830 0.562467550 H16 H -0.257463120 0.640141610 0.539539240 H17 H 0.074381060 1.230631830 0.233541700 O1 O -0.025532640 0.583871640 0.360644290 O2 O 0.215036050 1.011938220 0.138817570 O3 O 0.448489810 0.773827260 0.377254080 #END data_TH1_01973 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 3/4-y,1/4+x,1/4+z 3 -x,1/2-y,+z 4 1/4+y,1/4-x,1/4+z 5 1/2+x,1/2+y,1/2+z 6 1/4-y,3/4+x,3/4+z 7 1/2-x,-y,1/2+z 8 3/4+y,3/4-x,3/4+z 9 -x,-y,-z 10 1/4+y,3/4-x,3/4-z 11 +x,1/2+y,-z 12 3/4-y,3/4+x,3/4-z 13 1/2-x,1/2-y,1/2-z 14 3/4+y,1/4-x,1/4-z 15 1/2+x,+y,1/2-z 16 1/4-y,1/4+x,1/4-z _cell_length_a 33.1929 _cell_length_b 33.1929 _cell_length_c 10.0698 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.335183550 0.378579420 0.574623720 C2 C 0.227301420 0.343509630 1.012652740 C3 C 0.382088970 0.259472880 0.500640820 C4 C 0.264161150 0.384049480 0.679587010 C5 C 0.238861110 0.374938370 0.787982050 C6 C 0.382363980 0.226339140 0.246279870 C7 C 0.366223650 0.315127140 0.646052910 C8 C 0.398735760 0.218250350 0.482414070 C9 C 0.253696030 0.353291000 0.897771990 C10 C 0.366754740 0.281483430 0.392392310 C11 C 0.173700550 0.378783220 0.891628600 C12 C 0.294214000 0.340814220 0.897999660 C13 C 0.370275260 0.399917110 0.643088960 C14 C 0.351047280 0.320553320 0.410824430 C15 C 0.363339930 0.338524520 0.776345340 C16 C 0.318950290 0.349678150 0.792291220 C17 C 0.419146500 0.452015770 0.680863880 C18 C 0.303673920 0.371440210 0.682656970 C19 C 0.386642680 0.436415700 0.606818120 C20 C 0.350919400 0.336907640 0.536501580 C21 C 0.468947750 0.446815180 0.869062110 C22 C 0.381544060 0.276998850 0.627874530 C23 C 0.417313050 0.393444530 0.824859830 C24 C 0.385589400 0.378171350 0.752701880 C25 C 0.434679980 0.430665870 0.790234940 C26 C 0.467840280 0.504541810 0.716872290 C27 C 0.397557350 0.203578560 0.346051920 C28 C 0.186058210 0.358092100 1.000166180 C29 C 0.484188540 0.485554130 0.823032550 N1 N 0.367330010 0.264156350 0.267299080 N2 N 0.198971660 0.387168800 0.788024670 N3 N 0.436301180 0.488635960 0.647015060 H1 H 0.323379900 0.395368640 0.490060300 H2 H 0.356343030 0.279959990 0.189985680 H3 H 0.252415670 0.400771070 0.595334010 H4 H 0.188420120 0.402652510 0.709360680 H5 H 0.304711600 0.324200830 0.983976190 H6 H 0.339286650 0.337287850 0.326622200 H7 H 0.375124660 0.321757860 0.860776430 H8 H 0.374879970 0.453130110 0.522575770 H9 H 0.393570860 0.259275430 0.709137080 H10 H 0.429960760 0.377749760 0.909557600 H11 H 0.425138860 0.503861000 0.568719210 H12 H 0.509135950 0.498917880 0.876259690 H13 H 0.165335930 0.351929570 1.080525150 H14 H 0.409231810 0.173757840 0.326236170 H15 H 0.143187460 0.389858150 0.880592610 H16 H 0.381236720 0.215952120 0.144374680 H17 H 0.478755750 0.533331060 0.681226700 O1 O 0.412233640 0.198572020 0.575537730 O2 O 0.482926410 0.428651100 0.964723340 O3 O 0.239665260 0.324655750 1.109274910 #END data_TH1_01974 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,+z 3 1/4-x,1/4+y,1/4+z 4 1/4+x,1/4-y,1/4+z 5 +x,1/2+y,1/2+z 6 -x,1/2-y,1/2+z 7 1/4-x,3/4+y,3/4+z 8 1/4+x,3/4-y,3/4+z 9 1/2+x,+y,1/2+z 10 1/2-x,-y,1/2+z 11 3/4-x,1/4+y,3/4+z 12 3/4+x,1/4-y,3/4+z 13 1/2+x,1/2+y,+z 14 1/2-x,1/2-y,+z 15 3/4-x,3/4+y,1/4+z 16 3/4+x,3/4-y,1/4+z _cell_length_a 42.9813 _cell_length_b 26.68 _cell_length_c 10.0466 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.172725370 0.125460300 0.196542770 C2 C 0.041017560 0.084695150 0.133256460 C3 C 0.208835810 -0.025112280 0.171835480 C4 C 0.120659880 0.144133080 0.076622570 C5 C 0.088701350 0.133161430 0.064197110 C6 C 0.257532770 -0.049313650 0.000227080 C7 C 0.173634780 0.036860720 0.261475220 C8 C 0.220118040 -0.077785900 0.168509000 C9 C 0.074698040 0.096582850 0.145449950 C10 C 0.222318030 0.011937760 0.090476910 C11 C 0.039545690 0.148434320 -0.042717070 C12 C 0.093047650 0.071018790 0.239514370 C13 C 0.175412200 0.137683630 0.344648390 C14 C 0.211436720 0.061771450 0.094462730 C15 C 0.147404890 0.057680540 0.347913770 C16 C 0.124242850 0.081676320 0.251776990 C17 C 0.189931470 0.185086380 0.538110790 C18 C 0.138016330 0.118498250 0.169569750 C19 C 0.189432300 0.179411360 0.398592110 C20 C 0.187379790 0.073706960 0.179258730 C21 C 0.176704580 0.154287260 0.768455980 C22 C 0.184286220 -0.011758060 0.257456250 C23 C 0.162167550 0.106475280 0.563104980 C24 C 0.161659710 0.100872690 0.426955660 C25 C 0.176321140 0.148707780 0.621196780 C26 C 0.204703140 0.233156530 0.730493730 C27 C 0.245603000 -0.086706260 0.075789120 C28 C 0.024654410 0.113726700 0.032256800 C29 C 0.192053790 0.199595450 0.815951760 N1 N 0.246473170 -0.001317210 0.006314750 N2 N 0.070586080 0.158249240 -0.028304230 N3 N 0.203846090 0.226605650 0.595563150 H1 H 0.183339830 0.153871690 0.133084250 H2 H 0.256086080 0.025253680 -0.051810760 H3 H 0.131242130 0.172429070 0.013430100 H4 H 0.080654620 0.184405520 -0.086343870 H5 H 0.081573440 0.043072780 0.300542390 H6 H 0.222002370 0.090083800 0.031271020 H7 H 0.136806880 0.029309300 0.411268610 H8 H 0.200004780 0.207702600 0.335354800 H9 H 0.174406560 -0.041145620 0.318814000 H10 H 0.151900900 0.079147880 0.629783790 H11 H 0.213570670 0.252588670 0.535922990 H12 H 0.193111760 0.205840000 0.922224460 H13 H 0.000069490 0.106816570 0.018475440 H14 H 0.254858310 -0.124307720 0.068695850 H15 H 0.027779270 0.170366630 -0.118201560 H16 H 0.276462390 -0.055222990 -0.069195730 H17 H 0.216197740 0.267023380 0.763917110 O1 O 0.208663320 -0.110630570 0.238640790 O2 O 0.164973850 0.122977490 0.842589350 O3 O 0.028379810 0.052920890 0.203146340 #END data_TH1_01975 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,+y,1/2-z 4 1/2-x,1/2-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,-y,1/2+z 8 1/2+x,1/2+y,1/2-z _cell_length_a 19.1306 _cell_length_b 25.0261 _cell_length_c 13.5781 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.172414160 0.124845280 0.913977040 C2 C -0.086478970 0.054904740 1.094980960 C3 C 0.320164330 0.035497100 1.088570160 C4 C 0.047679740 0.085944110 0.895098200 C5 C -0.014445660 0.069317360 0.941819660 C6 C 0.424072220 -0.026492570 1.001051710 C7 C 0.221342320 0.094849430 1.071508400 C8 C 0.369329970 0.005753680 1.153300880 C9 C -0.021216220 0.072317200 1.044891430 C10 C 0.325609180 0.032638480 0.985329290 C11 C -0.130699310 0.033311190 0.930070770 C12 C 0.034963710 0.092172350 1.100897740 C13 C 0.180426600 0.181788490 0.952904930 C14 C 0.278708410 0.061017930 0.924658830 C15 C 0.161225710 0.130792960 1.104601980 C16 C 0.095638270 0.108416110 1.055424310 C17 C 0.198519620 0.276636200 0.944663090 C18 C 0.101755440 0.105197150 0.951856540 C19 C 0.192360730 0.226793690 0.897030020 C20 C 0.227387550 0.091636170 0.967932150 C21 C 0.198977850 0.332778360 1.098792450 C22 C 0.267166310 0.067125210 1.130607630 C23 C 0.180375450 0.233731680 1.102837030 C24 C 0.174353610 0.185051150 1.056473660 C25 C 0.192576210 0.280437710 1.047745600 C26 C 0.216752480 0.371562690 0.934707770 C27 C 0.421711620 -0.025467850 1.100730270 C28 C -0.140596390 0.035145890 1.028785410 C29 C 0.211572940 0.377983020 1.033485830 N1 N 0.377816770 0.001478740 0.944172950 N2 N -0.069814360 0.049748640 0.886898930 N3 N 0.210533770 0.322667150 0.890640700 H1 H 0.177105330 0.122349650 0.834068220 H2 H 0.381617050 -0.000508200 0.870284640 H3 H 0.052375100 0.083463460 0.815505230 H4 H -0.064854070 0.047634660 0.813159280 H5 H 0.028110530 0.093967530 1.180077710 H6 H 0.283361110 0.058543950 0.845060120 H7 H 0.156543410 0.133280660 1.184390610 H8 H 0.197035470 0.224293490 0.817436730 H9 H 0.264369650 0.068491020 1.210305780 H10 H 0.176062920 0.237998640 1.182051140 H11 H 0.214769430 0.319853810 0.816890670 H12 H 0.216740230 0.417200580 1.066150690 H13 H -0.189375530 0.021844220 1.060729850 H14 H 0.459052790 -0.048042210 1.143692030 H15 H -0.170292640 0.018769290 0.879734740 H16 H 0.462598240 -0.049448390 0.960710210 H17 H 0.226094200 0.404664470 0.885024740 O1 O 0.365429520 0.007719450 1.243463710 O2 O 0.193975880 0.336920330 1.188596100 O3 O -0.093389300 0.057190490 1.184759090 #END data_TH1_01976 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 10.6722 _cell_length_b 32.8415 _cell_length_c 10.6602 _cell_angle_alpha 90.0 _cell_angle_beta 102.1599 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.774066980 0.131672370 0.794432310 C2 C 0.556891310 0.285174230 0.583839200 C3 C 0.829736740 0.073347390 0.447701870 C4 C 0.776348960 0.210508710 0.800561180 C5 C 0.720928700 0.247194050 0.746686650 C6 C 1.064294020 0.038716520 0.431604640 C7 C 0.699861690 0.109331310 0.571617830 C8 C 0.842076490 0.053733200 0.325159620 C9 C 0.616133440 0.246683970 0.641451570 C10 C 0.933704650 0.074531080 0.553686470 C11 C 0.717217800 0.320412160 0.746421900 C12 C 0.567224390 0.208990340 0.590518620 C13 C 0.657955730 0.109392940 0.823908670 C14 C 0.920915770 0.093205880 0.669429520 C15 C 0.580442760 0.129897470 0.599937550 C16 C 0.621195780 0.173155210 0.642972740 C17 C 0.535674830 0.072047380 0.950392640 C18 C 0.726397110 0.174095300 0.748648020 C19 C 0.650487220 0.091518980 0.938957590 C20 C 0.805020350 0.110308490 0.677330490 C21 C 0.308600320 0.050413480 0.856865660 C22 C 0.712518250 0.091089810 0.458729020 C23 C 0.440731560 0.089400170 0.729614350 C24 C 0.552714580 0.108416310 0.718276170 C25 C 0.430165580 0.070858100 0.845944520 C26 C 0.414961360 0.034657810 1.078784800 C27 C 0.968181270 0.036533520 0.326189660 C28 C 0.616393370 0.322056650 0.645280130 C29 C 0.310043000 0.032424520 0.982146130 N1 N 1.048942180 0.057046230 0.542545530 N2 N 0.768872980 0.284334740 0.796585420 N3 N 0.525000490 0.053770180 1.064750430 H1 H 0.855237210 0.132416550 0.875959940 H2 H 1.123206950 0.057927760 0.618501830 H3 H 0.857204070 0.211236270 0.881766590 H4 H 0.843866200 0.284627800 0.871880620 H5 H 0.486508070 0.209633000 0.509496140 H6 H 1.001741420 0.093954480 0.750662130 H7 H 0.499401850 0.129154670 0.518526640 H8 H 0.731359560 0.092263330 1.020144000 H9 H 0.634328830 0.089670390 0.375415750 H10 H 0.357807190 0.087953810 0.651019890 H11 H 0.600615710 0.054657430 1.139361120 H12 H 0.224395240 0.017083560 0.996238880 H13 H 0.577677200 0.351083180 0.607768040 H14 H 0.983328770 0.021827650 0.239822550 H15 H 0.762660470 0.347481470 0.793316190 H16 H 1.158599490 0.026117150 0.434178410 H17 H 0.417827870 0.021480240 1.172494780 O1 O 0.752565800 0.052398010 0.231665370 O2 O 0.215555040 0.049038920 0.766896550 O3 O 0.465503820 0.285368680 0.492046740 #END data_TH1_01977 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,-y,1/2-z 3 -x,1/2+y,1/2-z 4 1/2-x,1/2-y,+z 5 -x,-y,-z 6 1/2-x,+y,1/2+z 7 +x,1/2-y,1/2+z 8 1/2+x,1/2+y,-z _cell_length_a 37.5651 _cell_length_b 11.3969 _cell_length_c 12.216 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.629940010 0.419184410 0.000552970 C2 C 0.684002120 -0.046417760 0.095714890 C3 C 0.604069130 0.533767290 0.327575050 C4 C 0.679779040 0.263847500 -0.020844460 C5 C 0.692017140 0.149982590 0.004081240 C6 C 0.627782360 0.748803210 0.408223330 C7 C 0.601505830 0.393380380 0.179663770 C8 C 0.594131530 0.567652520 0.441084000 C9 C 0.671374290 0.073854200 0.068897500 C10 C 0.624974090 0.608109710 0.261757170 C11 C 0.737173710 0.001412740 -0.012102730 C12 C 0.638271510 0.112924320 0.108640630 C13 C 0.593507620 0.393747880 -0.049684720 C14 C 0.634234050 0.575093830 0.154227730 C15 C 0.591277780 0.280182510 0.120536440 C16 C 0.626285140 0.224028560 0.084399950 C17 C 0.546470580 0.404841960 -0.182402370 C18 C 0.647276180 0.299600640 0.019213940 C19 C 0.580897730 0.436988820 -0.147541280 C20 C 0.622511870 0.468855500 0.114426710 C21 C 0.488919670 0.295196470 -0.154224850 C22 C 0.592492610 0.425751630 0.284593570 C23 C 0.538892020 0.286941950 -0.018695340 C24 C 0.572485990 0.318228260 0.015461840 C25 C 0.525264150 0.329704360 -0.118305550 C26 C 0.499710040 0.417213400 -0.316368320 C27 C 0.607772430 0.681459810 0.475746960 C28 C 0.718650920 -0.076083540 0.049714560 C29 C 0.477966290 0.345363810 -0.258671820 N1 N 0.636328400 0.714352370 0.304281400 N2 N 0.724586350 0.111299440 -0.034892630 N3 N 0.532987100 0.446797250 -0.280386020 H1 H 0.646147880 0.477455110 -0.049739430 H2 H 0.651283540 0.767410370 0.257042150 H3 H 0.695915380 0.321918790 -0.070933740 H4 H 0.739313640 0.165920470 -0.081249960 H5 H 0.623020620 0.052223710 0.158316840 H6 H 0.650377890 0.633107430 0.104102970 H7 H 0.575095850 0.222002840 0.170760080 H8 H 0.597047930 0.495035380 -0.197613290 H9 H 0.576438280 0.370514880 0.337331300 H10 H 0.521905450 0.229281950 0.028758470 H11 H 0.548206910 0.500550290 -0.326118030 H12 H 0.451775050 0.323603600 -0.289327590 H13 H 0.729329710 -0.162401670 0.066301510 H14 H 0.601464900 0.711161980 0.557566650 H15 H 0.762947350 -0.019053280 -0.046976530 H16 H 0.638148930 0.833578730 0.432526330 H17 H 0.492037300 0.455307790 -0.394101180 O1 O 0.575934780 0.504039680 0.499764740 O2 O 0.470014940 0.229813430 -0.099486680 O3 O 0.666400880 -0.114084860 0.152121890 #END data_TH1_01978 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,-z _cell_length_a 11.4305 _cell_length_b 10.9941 _cell_length_c 14.5889 _cell_angle_alpha 90.0 _cell_angle_beta 53.2835 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.057630920 0.290692080 0.352646060 C2 C -0.425426050 0.597267360 0.691189530 C3 C 0.375242690 0.566431320 0.137070150 C4 C -0.140019080 0.344801730 0.565407860 C5 C -0.257018740 0.421275760 0.645111770 C6 C 0.657708570 0.558748140 0.075479540 C7 C 0.134794050 0.477601830 0.238581310 C8 C 0.479053880 0.664523670 0.062484390 C9 C -0.302180110 0.516047910 0.607935960 C10 C 0.417774900 0.471466580 0.176075610 C11 C -0.443129600 0.476917400 0.840699140 C12 C -0.228873990 0.533582650 0.489872680 C13 C 0.008592050 0.244846340 0.281689180 C14 C 0.318432970 0.378911560 0.246756010 C15 C -0.023707030 0.465219920 0.281716640 C16 C -0.114656310 0.459036440 0.411958440 C17 C -0.043163470 0.098233460 0.188330990 C18 C -0.070402820 0.364191440 0.450431510 C19 C 0.005262200 0.125331830 0.255083860 C20 C 0.178906520 0.382749860 0.277154820 C21 C -0.138762520 0.164285610 0.078935540 C22 C 0.231902560 0.567856700 0.169597730 C23 C -0.082856710 0.313004460 0.177983520 C24 C -0.035617870 0.339623680 0.243120690 C25 C -0.087490830 0.191755690 0.149383870 C26 C -0.094236340 -0.050143540 0.095455510 C27 C 0.623829630 0.652556990 0.035057090 C28 C -0.491961040 0.569618430 0.810673740 C29 C -0.138324220 0.035411810 0.055316630 N1 N 0.558907960 0.470309430 0.143926100 N2 N -0.329344950 0.404258390 0.761351130 N3 N -0.047828010 -0.021001620 0.160041570 H1 H 0.091731510 0.217534380 0.382379610 H2 H 0.589107220 0.402271980 0.171933130 H3 H -0.106014440 0.271922910 0.594988070 H4 H -0.296842070 0.336395120 0.787759510 H5 H -0.266261530 0.607333200 0.464019770 H6 H 0.352351150 0.306023190 0.276393610 H7 H -0.057748980 0.538273350 0.252028430 H8 H 0.039245690 0.052483490 0.284707910 H9 H 0.202557230 0.642193430 0.138143910 H10 H -0.117691660 0.382903550 0.146682320 H11 H -0.016058260 -0.087775090 0.187999900 H12 H -0.174439150 0.009461210 0.004417210 H13 H -0.582244870 0.625502330 0.875484280 H14 H 0.704425240 0.721126710 -0.018929380 H15 H -0.491184520 0.454996340 0.929002470 H16 H 0.764659920 0.548338970 0.056024390 H17 H -0.093157270 -0.146302160 0.078795600 O1 O 0.444047370 0.748111460 0.027618730 O2 O -0.177819750 0.244543770 0.044132760 O3 O -0.466401030 0.680418000 0.660478730 #END data_TH1_01979 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,-y,1/2-z 3 -x,1/2+y,1/2-z 4 1/2-x,1/2-y,+z 5 -x,-y,-z 6 1/2-x,+y,1/2+z 7 +x,1/2-y,1/2+z 8 1/2+x,1/2+y,-z _cell_length_a 31.0163 _cell_length_b 20.3896 _cell_length_c 11.1622 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.515497500 0.913444330 0.394129180 C2 C 0.666866390 0.771024940 0.553368010 C3 C 0.433747570 0.751108490 0.295007480 C4 C 0.573479920 0.892802020 0.556782880 C5 C 0.610265170 0.857136070 0.592339390 C6 C 0.349321140 0.741261450 0.378710570 C7 C 0.501194740 0.810218770 0.288575520 C8 C 0.407397380 0.693811530 0.257162420 C9 C 0.628080280 0.808944460 0.516839650 C10 C 0.416686770 0.799522950 0.371370960 C11 C 0.665120180 0.835223050 0.739254180 C12 C 0.608659130 0.796762670 0.405096020 C13 C 0.529791290 0.941125320 0.273314200 C14 C 0.441963760 0.853654250 0.406670040 C15 C 0.547795730 0.824623680 0.252931370 C16 C 0.572754460 0.831522750 0.370246370 C17 C 0.541511910 1.023158690 0.122421360 C18 C 0.555188130 0.879789220 0.446913550 C19 C 0.526772540 1.005595590 0.237530350 C20 C 0.483668950 0.858495360 0.365292000 C21 C 0.574706590 0.993547980 -0.076483820 C22 C 0.476475950 0.757421150 0.254212450 C23 C 0.561715150 0.910125700 0.084235220 C24 C 0.547343580 0.892893700 0.196548240 C25 C 0.559059100 0.975609160 0.045102080 C26 C 0.552952200 1.106098960 -0.027431260 C27 C 0.363752960 0.693034970 0.305531820 C28 C 0.683841530 0.788270850 0.670976790 C29 C 0.570148940 1.062818580 -0.106108040 N1 N 0.374627640 0.793176450 0.411375660 N2 N 0.629441550 0.869005330 0.702266210 N3 N 0.538935210 1.087561470 0.083660570 H1 H 0.501957120 0.950675420 0.453321330 H2 H 0.362485700 0.827876450 0.466008160 H3 H 0.559981570 0.929889770 0.615716950 H4 H 0.616638830 0.903507100 0.756147670 H5 H 0.623146360 0.759350070 0.349058270 H6 H 0.428490150 0.890751090 0.465628900 H7 H 0.561313730 0.787445120 0.193833260 H8 H 0.513280960 1.042667720 0.296509150 H9 H 0.488655840 0.719328450 0.195527010 H10 H 0.575381830 0.874692370 0.022593540 H11 H 0.526367800 1.121503700 0.139132270 H12 H 0.580945250 1.079004240 -0.193369060 H13 H 0.712053000 0.762398660 0.702755970 H14 H 0.342943640 0.652586400 0.281326170 H15 H 0.677272770 0.848708700 0.826831510 H16 H 0.317006630 0.741522300 0.415507890 H17 H 0.549308120 1.157738380 -0.047840340 O1 O 0.421690420 0.651077050 0.190662890 O2 O 0.590095500 0.952805820 -0.145229300 O3 O 0.682871750 0.728796360 0.488831060 #END data_TH1_01980 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 3/4-y,1/4+x,1/4+z 3 -x,1/2-y,+z 4 1/4+y,1/4-x,1/4+z 5 1/2+x,1/2+y,1/2+z 6 1/4-y,3/4+x,3/4+z 7 1/2-x,-y,1/2+z 8 3/4+y,3/4-x,3/4+z 9 -x,-y,-z 10 1/4+y,3/4-x,3/4-z 11 +x,1/2+y,-z 12 3/4-y,3/4+x,3/4-z 13 1/2-x,1/2-y,1/2-z 14 3/4+y,1/4-x,1/4-z 15 1/2+x,+y,1/2-z 16 1/4-y,1/4+x,1/4-z _cell_length_a 29.1569 _cell_length_b 29.1569 _cell_length_c 12.7592 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.104959830 0.152816020 0.709665400 C2 C 0.085600450 0.295051890 1.024302030 C3 C 0.073079800 0.033868620 0.897063990 C4 C 0.069948410 0.230558070 0.766593110 C5 C 0.066094990 0.264403880 0.845031790 C6 C 0.008352580 -0.030454070 0.831900100 C7 C 0.114457000 0.104260640 0.865113640 C8 C 0.063817170 -0.006320760 0.965622440 C9 C 0.089400850 0.259584020 0.941005870 C10 C 0.049836040 0.039564790 0.801262520 C11 C 0.034851140 0.336348970 0.903336400 C12 C 0.116673790 0.220444290 0.957751090 C13 C 0.156903260 0.149567300 0.695866860 C14 C 0.058897040 0.077804690 0.736863450 C15 C 0.148383190 0.143087940 0.886380220 C16 C 0.120473370 0.187375030 0.881286240 C17 C 0.228538170 0.147810810 0.603080500 C18 C 0.096891150 0.192637020 0.785252570 C19 C 0.180310050 0.151349350 0.602216330 C20 C 0.090876790 0.109569900 0.769091620 C21 C 0.303326570 0.138770110 0.700005060 C22 C 0.105570470 0.066915350 0.927864730 C23 C 0.227591100 0.140835550 0.792543320 C24 C 0.180519800 0.144281190 0.791850100 C25 C 0.252472160 0.142537800 0.698117500 C26 C 0.299885120 0.146129280 0.508582290 C27 C 0.029482750 -0.037970650 0.924862170 C28 C 0.056339460 0.333815100 0.997271270 C29 C 0.324966650 0.141011980 0.597163630 N1 N 0.017879310 0.006987350 0.771161120 N2 N 0.039272210 0.302953080 0.828786950 N3 N 0.253115240 0.149470070 0.510277490 H1 H 0.086755190 0.156893080 0.635589250 H2 H 0.001288580 0.011131370 0.702580640 H3 H 0.051819880 0.234604990 0.692797840 H4 H 0.022624600 0.306329920 0.760058980 H5 H 0.134169350 0.217748980 1.032460970 H6 H 0.040772090 0.081880020 0.663071670 H7 H 0.166557240 0.139015460 0.960347810 H8 H 0.162166190 0.155407580 0.528444000 H9 H 0.122878190 0.061538770 1.002044890 H10 H 0.247023480 0.136749130 0.864368220 H11 H 0.235919430 0.153244250 0.442367070 H12 H 0.361933510 0.138463030 0.593242460 H13 H 0.052155260 0.360800160 1.054641460 H14 H 0.021193200 -0.067925300 0.971132360 H15 H 0.012987600 0.364875120 0.881853030 H16 H -0.017236840 -0.053578020 0.800350960 H17 H 0.315352280 0.147865350 0.431498080 O1 O 0.083715080 -0.011892330 1.049441380 O2 O 0.324819320 0.134143220 0.782048900 O3 O 0.105638770 0.291469930 1.108512660 #END data_TH1_01981 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,+y,1/2-z 4 1/2-x,1/2-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,-y,1/2+z 8 1/2+x,1/2+y,1/2-z _cell_length_a 32.3866 _cell_length_b 10.7144 _cell_length_c 16.2084 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.880639890 0.279110970 0.514887010 C2 C 0.713310760 0.457704250 0.562849670 C3 C 0.906643800 0.143333790 0.759996850 C4 C 0.804235670 0.282839750 0.467777580 C5 C 0.763949980 0.328238190 0.481465350 C6 C 0.937852610 -0.095850340 0.786259000 C7 C 0.883122040 0.302268620 0.665339960 C8 C 0.914895510 0.102710430 0.846159130 C9 C 0.755669140 0.409222760 0.547805840 C10 C 0.914337590 0.063379030 0.692833790 C11 C 0.692493240 0.336185810 0.441451330 C12 C 0.788195660 0.444410380 0.600463390 C13 C 0.905562740 0.399962010 0.510285510 C14 C 0.906404050 0.102886260 0.611383340 C15 C 0.866147140 0.428679660 0.637953550 C16 C 0.827533350 0.400189730 0.587200640 C17 C 0.953790630 0.547586560 0.454239770 C18 C 0.835431420 0.318923770 0.520347970 C19 C 0.933208490 0.431865260 0.449278720 C20 C 0.890987410 0.221055620 0.598444350 C21 C 0.967765500 0.751691310 0.526366010 C22 C 0.890885600 0.263551780 0.744794690 C23 C 0.917819360 0.594184110 0.581870540 C24 C 0.897704310 0.481274980 0.577132340 C25 C 0.946245710 0.629416690 0.520476500 C26 C 1.002222310 0.694070900 0.397024170 C27 C 0.931145350 -0.023650320 0.853530060 C28 C 0.682451810 0.414250950 0.504039980 C29 C 0.996383330 0.776983310 0.459014260 N1 N 0.929844220 -0.054876340 0.707987240 N2 N 0.731876460 0.293749340 0.429759990 N3 N 0.981784730 0.582505160 0.393917140 H1 H 0.886714700 0.216407810 0.463300220 H2 H 0.935326980 -0.111930620 0.659837900 H3 H 0.810299770 0.220377930 0.416402130 H4 H 0.737871450 0.235788370 0.382333020 H5 H 0.780809870 0.506855230 0.650971820 H6 H 0.912450170 0.040461060 0.559979900 H7 H 0.860080650 0.491280020 0.689466160 H8 H 0.939254440 0.369383080 0.397905550 H9 H 0.885297170 0.322850790 0.797818880 H10 H 0.912697710 0.659243290 0.632055250 H11 H 0.987136290 0.523807960 0.346578550 H12 H 1.013024570 0.864494860 0.459734660 H13 H 0.651003060 0.446193610 0.511658760 H14 H 0.937789710 -0.058756860 0.914667440 H15 H 0.669995070 0.302928700 0.397158740 H16 H 0.949907350 -0.189931710 0.790515110 H17 H 1.023348120 0.711225850 0.346471680 O1 O 0.908381480 0.171030050 0.905541610 O2 O 0.961618920 0.824310270 0.583637810 O3 O 0.705463690 0.528360340 0.620364450 #END data_TH1_01982 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,-y,1/2-z 3 -x,1/2+y,1/2-z 4 1/2-x,1/2-y,+z 5 -x,-y,-z 6 1/2-x,+y,1/2+z 7 +x,1/2-y,1/2+z 8 1/2+x,1/2+y,-z _cell_length_a 32.584 _cell_length_b 11.6567 _cell_length_c 13.8514 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.613725740 0.721457010 0.597570360 C2 C 0.743999810 0.564764570 0.344587610 C3 C 0.515244300 0.752484080 0.391071550 C4 C 0.671374080 0.574982570 0.560477090 C5 C 0.702792690 0.539572950 0.497138690 C6 C 0.438772900 0.652679800 0.423999220 C7 C 0.584531210 0.789387720 0.444712170 C8 C 0.482704820 0.766670170 0.316751350 C9 C 0.710944740 0.601279930 0.411926770 C10 C 0.507851780 0.690187210 0.476362420 C11 C 0.756793870 0.406906320 0.457861400 C12 C 0.687272740 0.699041860 0.390668210 C13 C 0.625658900 0.846028940 0.617199690 C14 C 0.538932050 0.677296270 0.546354970 C15 C 0.628174880 0.837000230 0.440528300 C16 C 0.656594790 0.733725440 0.452399850 C17 C 0.640343500 1.013377160 0.712223130 C18 C 0.648726660 0.670992560 0.537738590 C19 C 0.628949560 0.896876090 0.706601810 C20 C 0.576703790 0.726619890 0.530052830 C21 C 0.660289590 1.199822550 0.632871510 C22 C 0.554159170 0.801884630 0.376480270 C23 C 0.644633410 1.022557010 0.537531410 C24 C 0.633514300 0.908861510 0.531905890 C25 C 0.648252060 1.076918130 0.627843670 C26 C 0.654911380 1.179934610 0.808783010 C27 C 0.443863060 0.711460220 0.340504800 C28 C 0.766203660 0.462344000 0.374824510 C29 C 0.662936030 1.245856390 0.730504080 N1 N 0.469525420 0.641666490 0.490518690 N2 N 0.726132600 0.443384260 0.517856510 N3 N 0.643925150 1.067106520 0.800998500 H1 H 0.607667550 0.673018470 0.663399450 H2 H 0.464303200 0.597128750 0.551599580 H3 H 0.665328690 0.526756800 0.626053830 H4 H 0.720244890 0.399357180 0.578864610 H5 H 0.694309060 0.744661770 0.324511370 H6 H 0.532911640 0.629054970 0.611936440 H7 H 0.634221880 0.885359790 0.374794730 H8 H 0.622910330 0.848605320 0.772158260 H9 H 0.558872150 0.849314700 0.310083660 H10 H 0.650924330 1.073826900 0.473938960 H11 H 0.638251500 1.021477260 0.861280810 H12 H 0.671554400 1.334883070 0.739034150 H13 H 0.790640260 0.431345470 0.328868650 H14 H 0.418934310 0.718632460 0.289303490 H15 H 0.772948650 0.330711070 0.481513610 H16 H 0.410147920 0.611104860 0.442890200 H17 H 0.656718200 1.212619970 0.881862990 O1 O 0.488551860 0.820640280 0.241909560 O2 O 0.667300880 1.256694880 0.560134960 O3 O 0.751571090 0.617393850 0.269925150 #END data_TH1_01983 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,+y,1/2-z 4 1/2-x,1/2-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,-y,1/2+z 8 1/2+x,1/2+y,1/2-z _cell_length_a 16.3026 _cell_length_b 19.0073 _cell_length_c 20.5436 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.872678380 0.865211750 0.192616430 C2 C 1.151625910 0.845343640 0.018389330 C3 C 0.676645830 0.875471390 0.051892200 C4 C 1.006506810 0.801779390 0.158403570 C5 C 1.073460930 0.798675790 0.115050790 C6 C 0.540649940 0.787020550 0.060092620 C7 C 0.806874070 0.913961970 0.095197340 C8 C 0.611358730 0.881917480 0.001696080 C9 C 1.081283980 0.848087450 0.064400820 C10 C 0.670393650 0.825951860 0.102589110 C11 C 1.198211760 0.742487910 0.080395280 C12 C 1.021263650 0.900778550 0.057545340 C13 C 0.878390050 0.940759900 0.217580830 C14 C 0.732666470 0.820303740 0.149931480 C15 C 0.885713410 0.957164970 0.099397900 C16 C 0.955873330 0.903886960 0.099810290 C17 C 0.882989190 1.033671270 0.296705620 C18 C 0.948750280 0.853945530 0.150470360 C19 C 0.877108370 0.961431520 0.281816850 C20 C 0.799835740 0.864013040 0.145858110 C21 C 0.896315270 1.160314950 0.261866480 C22 C 0.746033340 0.919402260 0.049035040 C23 C 0.891211210 1.061234340 0.181581820 C24 C 0.885473790 0.990750950 0.166958780 C25 C 0.890071520 1.083991990 0.246758640 C26 C 0.887461260 1.125892730 0.376774410 C27 C 0.542874580 0.833478110 0.010132320 C28 C 1.209368600 0.788338230 0.030708770 C29 C 0.894396990 1.176941960 0.331106370 N1 N 0.602038110 0.782789510 0.105272360 N2 N 1.132612380 0.746872340 0.121666840 N3 N 0.881875710 1.056223820 0.360801110 H1 H 0.867212350 0.826663270 0.231691340 H2 H 0.597690850 0.747395150 0.141590160 H3 H 1.001037500 0.763391310 0.197330490 H4 H 1.126889640 0.711569220 0.157940530 H5 H 1.029045430 0.938017210 0.018060700 H6 H 0.727248230 0.781914150 0.188861700 H7 H 0.891168040 0.995651560 0.060378760 H8 H 0.871657620 0.923021170 0.320726610 H9 H 0.749009120 0.956974030 0.009408470 H10 H 0.896720270 1.101275080 0.144263040 H11 H 0.876802710 1.020126830 0.396461720 H12 H 0.898690550 1.231614490 0.345295370 H13 H 1.261909890 0.783480660 -0.001119720 H14 H 0.493341790 0.835543860 -0.024838660 H15 H 1.240449220 0.699821470 0.090307750 H16 H 0.490295740 0.750631860 0.067152050 H17 H 0.885933850 1.137229260 0.428432270 O1 O 0.615689080 0.924746180 -0.042891990 O2 O 0.902504770 1.205002030 0.219011490 O3 O 1.159522620 0.887926470 -0.026092240 #END data_TH1_01984 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 32.9925 _cell_length_b 11.6364 _cell_length_c 14.643 _cell_angle_alpha 90.0 _cell_angle_beta 101.9676 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.131461850 0.851399090 0.257085120 C2 C 0.287292760 0.734771580 0.155832310 C3 C 0.077919940 0.513115690 0.256451610 C4 C 0.211503230 0.866505900 0.290782930 C5 C 0.248745100 0.836303270 0.263935450 C6 C 0.046322810 0.433586880 0.407201960 C7 C 0.110861520 0.664272580 0.185194350 C8 C 0.059907150 0.395575670 0.251455770 C9 C 0.248218860 0.767170500 0.184824700 C10 C 0.079108100 0.583231930 0.335285780 C11 C 0.323083390 0.846397750 0.290837130 C12 C 0.209945180 0.728446840 0.132709410 C13 C 0.106745890 0.905348100 0.167575570 C14 C 0.096256530 0.694561350 0.339264590 C15 C 0.129644590 0.723506920 0.110578190 C16 C 0.173566490 0.757835020 0.158810540 C17 C 0.065258970 1.047498580 0.072220180 C18 C 0.174529200 0.827320100 0.238402010 C19 C 0.086847780 1.009991380 0.160533300 C20 C 0.111860770 0.733807520 0.264772450 C21 C 0.041354530 1.017833320 -0.101125060 C22 C 0.094110950 0.555637960 0.181431820 C23 C 0.084660740 0.872656220 0.001805410 C24 C 0.105744890 0.835907630 0.087943300 C25 C 0.064021290 0.979180950 -0.007631060 C26 C 0.023722720 1.190981500 -0.021957000 C27 C 0.044223800 0.361839800 0.333533420 C28 C 0.324744920 0.780254650 0.215590240 C29 C 0.021322040 1.129505970 -0.101443460 N1 N 0.063152050 0.541148930 0.409006520 N2 N 0.286457860 0.874260570 0.315098210 N3 N 0.044915070 1.152284890 0.062720910 H1 H 0.132223900 0.905006570 0.318502750 H2 H 0.064033760 0.591466990 0.465344510 H3 H 0.212248470 0.919898290 0.351956330 H4 H 0.286761540 0.923712260 0.371681560 H5 H 0.210591450 0.675361230 0.072195260 H6 H 0.097022320 0.747988830 0.400426970 H7 H 0.128884150 0.669972840 0.049257870 H8 H 0.087610580 1.063364150 0.221724730 H9 H 0.092730880 0.499546570 0.121760420 H10 H 0.083118560 0.822087680 -0.060994380 H11 H 0.045841050 1.201027740 0.119950370 H12 H 0.004309780 1.162458190 -0.167389410 H13 H 0.354212760 0.759704130 0.198211400 H14 H 0.030724840 0.277224220 0.334207490 H15 H 0.350570690 0.880966590 0.336030810 H16 H 0.034836050 0.410037880 0.468773780 H17 H 0.009046650 1.274088220 -0.020821950 O1 O 0.058594930 0.333117720 0.183350160 O2 O 0.039901700 0.959498050 -0.171573600 O3 O 0.287483600 0.674546180 0.087100010 #END data_TH1_01985 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,1/2+y,1/2-z 4 1/2-x,-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,1/2-y,1/2+z 8 1/2+x,+y,1/2-z _cell_length_a 12.3094 _cell_length_b 22.7834 _cell_length_c 20.7506 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.257436800 0.271740030 0.947275920 C2 C 0.588400260 0.452131770 0.965636980 C3 C 0.390397610 0.168142810 0.792166950 C4 C 0.392059610 0.331412730 1.017331180 C5 C 0.472257200 0.375542110 1.019841330 C6 C 0.414613310 0.046910780 0.803196770 C7 C 0.334333290 0.260366820 0.838961010 C8 C 0.436800430 0.135202830 0.736762720 C9 C 0.503924550 0.405512610 0.963582500 C10 C 0.359174480 0.139093340 0.849091360 C11 C 0.599161540 0.432640310 1.081764330 C12 C 0.454404360 0.390835720 0.904621280 C13 C 0.163104740 0.304092410 0.915234480 C14 C 0.315245630 0.170769260 0.901326290 C15 C 0.314528610 0.326475830 0.842596940 C16 C 0.376120670 0.347775990 0.902079470 C17 C -0.020265240 0.337837600 0.901544260 C18 C 0.345058120 0.318018200 0.958933940 C19 C 0.057449260 0.305799970 0.936963830 C20 C 0.303298600 0.230658180 0.895851410 C21 C -0.071746020 0.401585580 0.807074120 C22 C 0.377189520 0.229378620 0.788026850 C23 C 0.118106210 0.365092230 0.823849510 C24 C 0.194063980 0.333842820 0.858355200 C25 C 0.009495420 0.367659800 0.844826530 C26 C -0.204408380 0.371131080 0.888763120 C27 C 0.446233420 0.072141020 0.747150410 C28 C 0.633293180 0.463109480 1.029502330 C29 C -0.181174490 0.400761690 0.833881150 N1 N 0.372273480 0.078828120 0.853024810 N2 N 0.521152040 0.390071170 1.077792940 N3 N -0.127212500 0.340438230 0.922066720 H1 H 0.233507970 0.248793220 0.991156520 H2 H 0.349876330 0.058132190 0.893801030 H3 H 0.368203270 0.308543960 1.061027760 H4 H 0.498372650 0.368567740 1.117986770 H5 H 0.480584200 0.414710450 0.862187390 H6 H 0.291399660 0.147931110 0.945044200 H7 H 0.338427930 0.349384840 0.798782010 H8 H 0.033639660 0.282935090 0.980671820 H9 H 0.402005460 0.250436660 0.743555650 H10 H 0.138413120 0.388516440 0.780004370 H11 H -0.148327160 0.319065990 0.962662790 H12 H -0.244056350 0.424637210 0.808622080 H13 H 0.695178200 0.496534350 1.034209640 H14 H 0.479449720 0.045692140 0.708613710 H15 H 0.631546250 0.440186180 1.129588380 H16 H 0.420997920 0.000144240 0.811794260 H17 H -0.285206200 0.370016200 0.909404480 O1 O 0.464536990 0.159731820 0.686730760 O2 O -0.047410660 0.427866520 0.757493900 O3 O 0.617146260 0.478751350 0.917116630 #END data_TH1_01986 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 +z,+x,+y 3 +y,+z,+x 4 -x,-y,-z 5 -z,-x,-y 6 -y,-z,-x _cell_length_a 18.5163 _cell_length_b 18.5163 _cell_length_c 18.5163 _cell_angle_alpha 111.3707 _cell_angle_beta 111.3707 _cell_angle_gamma 111.3707 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.198678020 0.847813290 0.689811210 C2 C 0.187525630 1.134238790 0.636269640 C3 C 0.053347360 0.618822190 0.399852700 C4 C 0.287093010 1.018889430 0.734923310 C5 C 0.281514130 1.086597560 0.719873910 C6 C 0.129724190 0.521701510 0.347029660 C7 C 0.065881690 0.741675030 0.522143150 C8 C -0.000655300 0.540604440 0.298614240 C9 C 0.194280860 1.063426520 0.652748990 C10 C 0.141128630 0.643719900 0.467957640 C11 C 0.358773250 1.244224750 0.757976460 C12 C 0.112459950 0.971562790 0.600683100 C13 C 0.125064300 0.817292860 0.711308690 C14 C 0.191720970 0.718005140 0.563767630 C15 C 0.036582870 0.803195070 0.565314600 C16 C 0.117771370 0.905387280 0.615273900 C17 C 0.062922500 0.782639880 0.796745860 C18 C 0.205816130 0.929577680 0.682904450 C19 C 0.138586580 0.812390770 0.787151660 C20 C 0.153956870 0.765959180 0.589824520 C21 C -0.105463160 0.726818650 0.739294120 C22 C 0.016600360 0.669149020 0.428663750 C23 C -0.036793510 0.764022060 0.653175290 C24 C 0.036973420 0.793039220 0.643694500 C25 C -0.025157170 0.758288900 0.729916430 C26 C 0.002136040 0.748318160 0.883405350 C27 C 0.045027550 0.494213840 0.278051870 C28 C 0.277189520 1.226552700 0.694578780 C29 C -0.084285720 0.723913820 0.821703750 N1 N 0.177113270 0.594066730 0.439391510 N2 N 0.361917910 1.177050540 0.770989870 N3 N 0.074162160 0.776919630 0.872188500 H1 H 0.266628500 0.866516000 0.741996620 H2 H 0.239934750 0.612000550 0.488241900 H3 H 0.354763020 1.037488410 0.786894830 H4 H 0.424261550 1.193473810 0.818978950 H5 H 0.046401270 0.955951490 0.549541960 H6 H 0.259407480 0.736659430 0.615772880 H7 H -0.031263340 0.784518790 0.513202780 H8 H 0.206277450 0.831019080 0.839116230 H9 H -0.051137620 0.648253690 0.374525800 H10 H -0.105459150 0.744784750 0.602949640 H11 H 0.137246190 0.794376450 0.919922240 H12 H -0.139840040 0.701560040 0.832517410 H13 H 0.277009020 1.281195220 0.685917090 H14 H 0.009284490 0.436693830 0.205608030 H15 H 0.426053220 1.312356530 0.801917710 H16 H 0.164746660 0.488091340 0.333111280 H17 H 0.019184480 0.746605940 0.945016170 O1 O -0.077288130 0.517845630 0.238167870 O2 O -0.182808480 0.705256890 0.681760150 O3 O 0.112138090 1.115400540 0.578048310 #END data_TH1_01987 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 31.6506 _cell_length_b 10.5996 _cell_length_c 22.9859 _cell_angle_alpha 90.0 _cell_angle_beta 33.8714 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.723913920 0.675825540 0.539226640 C2 C 1.016897400 0.855891380 0.283071080 C3 C 0.606009040 1.030578350 0.657516050 C4 C 0.869996600 0.677974030 0.360961480 C5 C 0.940151990 0.723812600 0.301186770 C6 C 0.527992210 1.093914310 0.645374420 C7 C 0.682547900 0.881576210 0.623591030 C8 C 0.566613660 1.154472910 0.699902840 C9 C 0.943247900 0.806940920 0.345337600 C10 C 0.604223500 0.946584970 0.612151030 C11 C 1.076047070 0.730538270 0.138020620 C12 C 0.875246390 0.843851960 0.450192990 C13 C 0.689887000 0.618944430 0.633328560 C14 C 0.641774370 0.829334860 0.572218290 C15 C 0.728090230 0.829392670 0.622674540 C16 C 0.806723100 0.799212980 0.508650030 C17 C 0.630144250 0.461727900 0.761266180 C18 C 0.804409050 0.715772400 0.463365040 C19 C 0.659386440 0.499915560 0.673528510 C20 C 0.680305780 0.798092540 0.578238130 C21 C 0.601372120 0.504619800 0.899739940 C22 C 0.645862020 0.995971680 0.662529680 C23 C 0.663573260 0.664894890 0.764335690 C24 C 0.692136450 0.702329800 0.678709980 C25 C 0.632037650 0.543843830 0.807199550 C26 C 0.570265870 0.302926970 0.888651210 C27 C 0.527483520 1.178930240 0.689944510 C28 C 1.082984640 0.810622110 0.175695640 C29 C 0.570339230 0.377216870 0.936509720 N1 N 0.564959980 0.980904300 0.607324620 N2 N 1.007164770 0.687678200 0.197971990 N3 N 0.599068210 0.342662340 0.803625350 H1 H 0.722163210 0.611455460 0.504243930 H2 H 0.563756030 0.920658690 0.574833020 H3 H 0.868227140 0.613858230 0.326145590 H4 H 1.004815720 0.628195900 0.166538970 H5 H 0.879550570 0.907949670 0.481870420 H6 H 0.640046150 0.765187470 0.537365760 H7 H 0.729838250 0.893673460 0.657601390 H8 H 0.657646760 0.435824240 0.638668700 H9 H 0.646155390 1.062712620 0.697926030 H10 H 0.664179750 0.725868640 0.801500100 H11 H 0.597771370 0.284061180 0.770633840 H12 H 0.547119800 0.343057480 1.003655340 H13 H 1.138294930 0.842856640 0.126294320 H14 H 0.497711400 1.267554230 0.719315130 H15 H 1.124482910 0.695885770 0.058486280 H16 H 0.499251380 1.110417610 0.637290810 H17 H 0.547465680 0.208042470 0.914840760 O1 O 0.567522330 1.229014230 0.739726130 O2 O 0.602478900 0.574851460 0.940926300 O3 O 1.020781450 0.928468970 0.320136580 #END data_TH1_01988 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 30.7075 _cell_length_b 17.688 _cell_length_c 20.6059 _cell_angle_alpha 90.0 _cell_angle_beta 40.5637 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.175915670 0.805758630 0.781049530 C2 C -0.073886120 0.938605130 1.151064200 C3 C 0.139635860 0.800159160 0.615802280 C4 C 0.114103760 0.907900960 0.918271340 C5 C 0.052345380 0.938603520 1.008331910 C6 C 0.232166160 0.858535150 0.423023430 C7 C 0.107930300 0.774366620 0.762627340 C8 C 0.123842990 0.796312760 0.563235500 C9 C -0.008453120 0.906719990 1.056063330 C10 C 0.199858660 0.832458450 0.569779980 C11 C -0.008496690 1.031743130 1.138470410 C12 C -0.006826650 0.843633670 1.012642600 C13 C 0.168455740 0.723025880 0.809506300 C14 C 0.214320610 0.835795590 0.620322340 C15 C 0.064243510 0.745780170 0.867778350 C16 C 0.053402460 0.813594550 0.924744940 C17 C 0.199490100 0.605317840 0.824048060 C18 C 0.114097040 0.846150980 0.877580450 C19 C 0.214069390 0.681473120 0.793077520 C20 C 0.168592890 0.806947710 0.715554990 C21 C 0.123342680 0.491889380 0.904045420 C22 C 0.093900990 0.771155400 0.713181710 C23 C 0.093644890 0.616064840 0.886814890 C24 C 0.107791590 0.690399390 0.856633020 C25 C 0.139262660 0.572144140 0.871062090 C26 C 0.231572480 0.487975680 0.837816590 C27 C 0.175231680 0.828251750 0.462973370 C28 C -0.068701150 1.003815530 1.188138630 C29 C 0.174626070 0.452673260 0.883399830 N1 N 0.244768350 0.860957080 0.473944420 N2 N 0.050587120 1.000695840 1.051226820 N3 N 0.244290250 0.561953950 0.808635970 H1 H 0.222728070 0.830903660 0.744690970 H2 H 0.287828970 0.884041970 0.441156730 H3 H 0.160743960 0.932931390 0.882029400 H4 H 0.094150480 1.023420850 1.016942390 H5 H -0.054489960 0.820411140 1.051221400 H6 H 0.260942840 0.860836960 0.584136160 H7 H 0.017501720 0.720677190 0.904078100 H8 H 0.260695480 0.706535190 0.756853600 H9 H 0.047999310 0.746657210 0.746532230 H10 H 0.047736600 0.588867990 0.923194650 H11 H 0.287354410 0.585805970 0.774980950 H12 H 0.166022070 0.394072390 0.905592840 H13 H -0.114578990 1.029643310 1.257011360 H14 H 0.166716070 0.827178830 0.420787430 H15 H -0.003650050 1.080128520 1.164860440 H16 H 0.270902970 0.882522050 0.348671780 H17 H 0.270231250 0.459771760 0.821864460 O1 O 0.071602750 0.768393230 0.602096580 O2 O 0.071113950 0.461930070 0.945134340 O3 O -0.127433100 0.911630530 1.193805110 #END data_TH1_01989 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,+y,1/2-z 4 1/2-x,1/2-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,-y,1/2+z 8 1/2+x,1/2+y,1/2-z _cell_length_a 12.6768 _cell_length_b 13.2364 _cell_length_c 41.9096 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.632696890 0.955156760 0.401126670 C2 C 0.778804360 1.128161870 0.520333950 C3 C 0.871362580 1.070141300 0.337373860 C4 C 0.683719440 0.931000720 0.460477810 C5 C 0.719389190 0.975844630 0.489024340 C6 C 0.979613090 0.943184480 0.295612700 C7 C 0.740001450 1.091768270 0.378557500 C8 C 0.952632650 1.114965350 0.316061420 C9 C 0.741157550 1.080029070 0.490364330 C10 C 0.849092110 0.965994940 0.336628100 C11 C 0.768079970 0.959238340 0.544236910 C12 C 0.726843890 1.139051480 0.462774060 C13 C 0.536449080 1.019921910 0.393209300 C14 C 0.771851420 0.924306390 0.356942300 C15 C 0.672385730 1.147890240 0.402974550 C16 C 0.692040340 1.095412720 0.434891500 C17 C 0.356652850 1.054943420 0.378957430 C18 C 0.670458910 0.990701270 0.433869300 C19 C 0.437280660 0.984739890 0.385701990 C20 C 0.718396680 0.987058650 0.377567670 C21 C 0.292623720 1.234178390 0.372802170 C22 C 0.815412630 1.132324890 0.358712080 C23 C 0.479162920 1.193059010 0.387620690 C24 C 0.557954030 1.124650460 0.394208610 C25 C 0.377018970 1.159433090 0.379870160 C26 C 0.176254310 1.088291250 0.364662540 C27 C 1.004819140 1.042610360 0.295132840 C28 C 0.790417090 1.058881480 0.547134710 C29 C 0.190569340 1.189683720 0.365122620 N1 N 0.904284020 0.904988830 0.315604550 N2 N 0.733573000 0.917948500 0.516212130 N3 N 0.256059000 1.022074650 0.371319510 H1 H 0.616064250 0.874362810 0.400351730 H2 H 0.888219750 0.830490550 0.315110740 H3 H 0.667146040 0.850526200 0.459695310 H4 H 0.717954890 0.843415940 0.515198580 H5 H 0.744299860 1.219016640 0.464585390 H6 H 0.755257770 0.843833780 0.356178780 H7 H 0.689001510 1.228560500 0.403747770 H8 H 0.420741380 0.904257890 0.384930110 H9 H 0.834400090 1.212175610 0.358704980 H10 H 0.492294400 1.273967320 0.388119040 H11 H 0.241663410 0.947275160 0.370680090 H12 H 0.125846920 1.240121780 0.359741800 H13 H 0.817585630 1.089281330 0.569635250 H14 H 1.064803880 1.070521840 0.279037350 H15 H 0.776213660 0.906623410 0.563878800 H16 H 1.017519600 0.888311830 0.280244480 H17 H 0.101027050 1.053854080 0.359012920 O1 O 0.973210490 1.205577520 0.316359850 O2 O 0.308815030 1.325584050 0.373463590 O3 O 0.798243140 1.218859440 0.521981580 #END data_TH1_01990 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,1/2+z 3 1/2-x,+y,1/2+z 4 1/2+x,-y,+z _cell_length_a 13.1419 _cell_length_b 15.0694 _cell_length_c 29.7767 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.669992100 0.171670000 0.224852400 C2 C 0.955495420 0.465125150 0.224883620 C3 C 0.788520340 0.020007110 0.336029420 C4 C 0.702333390 0.341205330 0.224865070 C5 C 0.774104260 0.410755230 0.224876260 C6 C 0.662845160 -0.037845260 0.405526480 C7 C 0.808354520 0.098308760 0.265794730 C8 C 0.834554060 -0.032009230 0.373287360 C9 C 0.879099970 0.392333370 0.224875310 C10 C 0.683876970 0.039875830 0.335600120 C11 C 0.810046440 0.567235490 0.224916770 C12 C 0.911646090 0.303368220 0.224867550 C13 C 0.703163460 0.117813120 0.183927990 C14 C 0.641035250 0.089239110 0.300094860 C15 C 0.863629680 0.135845210 0.224855360 C16 C 0.841707060 0.235402400 0.224858480 C17 C 0.683903160 0.039895580 0.114094990 C18 C 0.736486750 0.254815100 0.224856280 C19 C 0.641053890 0.089253660 0.149600670 C20 C 0.703154120 0.117801030 0.265770720 C21 C 0.834591420 -0.031962750 0.076404840 C22 C 0.850035300 0.050118310 0.300475140 C23 C 0.850054880 0.050145560 0.149224200 C24 C 0.808365400 0.098322980 0.183906670 C25 C 0.788548360 0.020035600 0.113666500 C26 C 0.662881250 -0.037827150 0.044168360 C27 C 0.762799370 -0.059208740 0.407977050 C28 C 0.912000800 0.554093380 0.224915690 C29 C 0.762838200 -0.059180240 0.041718640 N1 N 0.623532180 0.010156180 0.370636430 N2 N 0.742303260 0.498370970 0.224894710 N3 N 0.623560750 0.010168400 0.079059230 H1 H 0.588820090 0.186687860 0.224853260 H2 H 0.548676030 0.024447980 0.370260460 H3 H 0.621473010 0.356135000 0.224867340 H4 H 0.667139620 0.511398770 0.224897940 H5 H 0.992980630 0.291399510 0.224871930 H6 H 0.560185790 0.104214060 0.300081630 H7 H 0.944679050 0.120850500 0.224858170 H8 H 0.560202160 0.104218900 0.149613250 H9 H 0.930292320 0.033720470 0.301793970 H10 H 0.930313590 0.033753440 0.147908160 H11 H 0.548703090 0.024454430 0.079434660 H12 H 0.791641400 -0.097249720 0.013673920 H13 H 0.963652900 0.609968690 0.224935500 H14 H 0.791598680 -0.097270080 0.436025310 H15 H 0.776334210 0.632827370 0.224934320 H16 H 0.608404130 -0.057461370 0.430970650 H17 H 0.608442040 -0.057454920 0.018725920 O1 O 0.925624240 -0.049992750 0.374277640 O2 O 0.925652640 -0.049983000 0.075427230 O3 O 1.047364830 0.450427160 0.224897520 #END data_TH1_01991 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 +x,-y,1/2+z _cell_length_a 10.4247 _cell_length_b 10.9667 _cell_length_c 16.2607 _cell_angle_alpha 90.0 _cell_angle_beta 76.2088 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.029912770 0.599266900 0.191608690 C2 C 0.447524640 0.765018580 0.344812970 C3 C -0.147753180 0.944872470 0.157004750 C4 C 0.277486890 0.598969770 0.193873750 C5 C 0.376268620 0.641235340 0.232849830 C6 C -0.195005050 1.011040820 0.001345420 C7 C -0.065752020 0.797595070 0.242409140 C8 C -0.209343130 1.065431550 0.149645740 C9 C 0.344200930 0.719863690 0.303184150 C10 C -0.113773000 0.865373640 0.087236730 C11 C 0.604501440 0.645434930 0.238869320 C12 C 0.211926150 0.755883350 0.334205790 C13 C -0.069510120 0.543042730 0.266437760 C14 C -0.055432080 0.751258280 0.094940050 C15 C -0.031944620 0.744545950 0.321521550 C16 C 0.115385750 0.714727250 0.296243530 C17 C -0.215005930 0.390194570 0.343232310 C18 C 0.148918600 0.635790650 0.225657130 C19 C -0.124209760 0.428414320 0.268868040 C20 C -0.032113160 0.718614980 0.171852080 C21 C -0.344995960 0.428549590 0.492754930 C22 C -0.122691420 0.908935740 0.234774140 C23 C -0.191796420 0.584467250 0.409575860 C24 C -0.103166630 0.621926420 0.337047960 C25 C -0.249365490 0.467853290 0.413991830 C26 C -0.360174430 0.235842300 0.418967690 C27 C -0.230034310 1.091688830 0.065892870 C28 C 0.580336320 0.721120460 0.306641390 C29 C -0.397428700 0.305978250 0.489178730 N1 N -0.138551950 0.900991910 0.010783760 N2 N 0.506530030 0.605967290 0.202449820 N3 N -0.271829380 0.275489880 0.347759990 H1 H 0.055844470 0.538371050 0.137147350 H2 H -0.114160070 0.843964000 -0.039053600 H3 H 0.303274790 0.538314980 0.139623240 H4 H 0.529252630 0.549707260 0.152114070 H5 H 0.190469410 0.816481040 0.388429430 H6 H -0.029585250 0.690571820 0.040709550 H7 H -0.057834760 0.805357600 0.375896330 H8 H -0.098365290 0.367782960 0.214607300 H9 H -0.150003950 0.972193300 0.287267920 H10 H -0.220305140 0.642072650 0.465115080 H11 H -0.247102400 0.220073670 0.297053930 H12 H -0.467558330 0.272009410 0.544535510 H13 H 0.659987020 0.750747890 0.334034040 H14 H -0.274508980 1.178052380 0.056422780 H15 H 0.702492490 0.611865850 0.209663820 H16 H -0.209604380 1.028941860 -0.061300160 H17 H -0.398053700 0.144579140 0.415131300 O1 O -0.239650610 1.136038530 0.209728120 O2 O -0.376256590 0.494933530 0.555109730 O3 O 0.421560390 0.833649540 0.406180070 #END data_TH1_01992 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,1/2-z 3 -x,1/2+y,-z 4 1/2-x,-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,1/2+z 7 +x,1/2-y,+z 8 1/2+x,+y,1/2-z _cell_length_a 11.1451 _cell_length_b 31.5269 _cell_length_c 20.4486 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.894345760 0.484450330 0.913104950 C2 C 0.757125460 0.590384040 0.693634300 C3 C 1.016655830 0.373414740 0.809404130 C4 C 0.907019770 0.556661580 0.853115090 C5 C 0.871658820 0.581426200 0.799028710 C6 C 1.239299830 0.336917760 0.835693550 C7 C 0.870080230 0.427960670 0.831715020 C8 C 1.053020720 0.335154060 0.771778590 C9 C 0.795029010 0.564570250 0.750883620 C10 C 1.092427740 0.391012960 0.857320340 C11 C 0.879193560 0.647562220 0.740568250 C12 C 0.754034580 0.522565800 0.757419580 C13 C 0.773366520 0.470487790 0.940852290 C14 C 1.057019010 0.427297490 0.892711910 C15 C 0.752648930 0.452544890 0.824787060 C16 C 0.788457380 0.498348280 0.810173360 C17 C 0.622434650 0.459138800 1.022813970 C18 C 0.865441260 0.515661610 0.858178610 C19 C 0.737697670 0.473583720 1.005150250 C20 C 0.947020520 0.445314210 0.879706030 C21 C 0.423093240 0.426471520 0.993582790 C22 C 0.904786670 0.392544360 0.797222400 C23 C 0.583861690 0.439068840 0.910222450 C24 C 0.696329470 0.453149010 0.892893840 C25 C 0.544843260 0.441808060 0.975535510 C26 C 0.472566100 0.448050920 1.105682820 C27 C 1.170759280 0.318426890 0.789014420 C28 C 0.805765070 0.633291400 0.692594850 C29 C 0.393628590 0.431071380 1.062661210 N1 N 1.202467380 0.372118460 0.869198720 N2 N 0.911879940 0.622769340 0.792457160 N3 N 0.583795450 0.461789970 1.087051970 H1 H 0.953748960 0.497824410 0.950125780 H2 H 1.256540660 0.384763280 0.903506530 H3 H 0.966191570 0.569970400 0.890000610 H4 H 0.966709530 0.634764620 0.826962230 H5 H 0.695160690 0.510523720 0.719527220 H6 H 1.116159700 0.440630170 0.929591840 H7 H 0.693343350 0.439190100 0.787819310 H8 H 0.796892730 0.486904360 1.042014540 H9 H 0.848532580 0.378230720 0.760032030 H10 H 0.522017070 0.425567890 0.874998560 H11 H 0.639462870 0.474201290 1.120800560 H12 H 0.306272660 0.420485480 1.078916880 H13 H 0.781545890 0.653682380 0.652160950 H14 H 1.202423150 0.290594680 0.763356450 H15 H 0.916181570 0.679334210 0.740635580 H16 H 1.326983350 0.324946680 0.849161600 H17 H 0.452277140 0.451723660 1.157176210 O1 O 0.988242340 0.319343130 0.729795060 O2 O 0.354138110 0.411250280 0.953083680 O3 O 0.690400910 0.576258560 0.651131050 #END data_TH1_01993 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 18.4762 _cell_length_b 10.6817 _cell_length_c 29.4827 _cell_angle_alpha 90.0 _cell_angle_beta 86.4489 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.156578640 0.249218170 0.602921900 C2 C -0.142260640 0.414230670 0.628010260 C3 C 0.124966800 -0.106098290 0.537474810 C4 C 0.060096860 0.421524120 0.593331920 C5 C -0.013088370 0.458245600 0.600020350 C6 C 0.202968290 -0.170599400 0.456904320 C7 C 0.098581880 0.043655510 0.597622370 C8 C 0.111294460 -0.230178930 0.516797250 C9 C -0.064930360 0.376536500 0.620774590 C10 C 0.176070130 -0.022515650 0.517042810 C11 C -0.105647900 0.613717400 0.592249300 C12 C -0.042742090 0.257375670 0.634803680 C13 C 0.174501950 0.211799580 0.650963480 C14 C 0.188604390 0.094899870 0.536952910 C15 C 0.061818310 0.096436190 0.641362150 C16 C 0.028662470 0.221374160 0.628301700 C17 C 0.242235070 0.207745970 0.717884680 C18 C 0.080179100 0.304333750 0.607419200 C19 C 0.233556930 0.251344150 0.673408200 C20 C 0.150057040 0.126715880 0.576756000 C21 C 0.199964610 0.078461110 0.785983470 C22 C 0.086421980 -0.070906740 0.578142330 C23 C 0.131594270 0.086337940 0.715282770 C24 C 0.123038470 0.128787830 0.671871030 C25 C 0.191382990 0.125063780 0.739093960 C26 C 0.310918490 0.205031810 0.784552980 C27 C 0.154641170 -0.255246080 0.474788040 C28 C -0.158169000 0.539724910 0.611969880 C29 C 0.264049290 0.125489080 0.806879340 N1 N 0.213917680 -0.057406680 0.477021810 N2 N -0.035087740 0.575441840 0.586239950 N3 N 0.301023300 0.245685000 0.741399230 H1 H 0.196300990 0.313261820 0.586805980 H2 H 0.250458580 0.002544210 0.462461130 H3 H 0.099680340 0.485286010 0.577279380 H4 H 0.002097270 0.633752290 0.571394800 H5 H -0.083960460 0.196669090 0.650666410 H6 H 0.228165410 0.158722560 0.520912280 H7 H 0.022154650 0.032486020 0.657450350 H8 H 0.273116010 0.315130370 0.657344630 H9 H 0.047464940 -0.137346550 0.593021240 H10 H 0.093420960 0.022642570 0.732550520 H11 H 0.337343190 0.304849170 0.726157500 H12 H 0.273378590 0.095012390 0.841010260 H13 H -0.213517560 0.572702230 0.616242100 H14 H 0.147207530 -0.344019980 0.458057950 H15 H -0.116429220 0.707199740 0.580130070 H16 H 0.235648530 -0.187558060 0.425732070 H17 H 0.358808720 0.240955580 0.799521060 O1 O 0.066953390 -0.304341130 0.534083000 O2 O 0.156233580 0.006308340 0.805055210 O3 O -0.188278730 0.344322820 0.646027000 #END data_TH1_01994 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,+z 3 1/4-x,1/4+y,1/4+z 4 1/4+x,1/4-y,1/4+z 5 +x,1/2+y,1/2+z 6 -x,1/2-y,1/2+z 7 1/4-x,3/4+y,3/4+z 8 1/4+x,3/4-y,3/4+z 9 1/2+x,+y,1/2+z 10 1/2-x,-y,1/2+z 11 3/4-x,1/4+y,3/4+z 12 3/4+x,1/4-y,3/4+z 13 1/2+x,1/2+y,+z 14 1/2-x,1/2-y,+z 15 3/4-x,3/4+y,1/4+z 16 3/4+x,3/4-y,1/4+z _cell_length_a 18.1007 _cell_length_b 61.5433 _cell_length_c 10.5593 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.202639470 0.298871900 0.348192980 C2 C -0.062706000 0.256833660 0.161836270 C3 C 0.109613420 0.359409200 0.478499640 C4 C 0.117008330 0.265164080 0.344292610 C5 C 0.052022410 0.255493230 0.296920620 C6 C 0.138330050 0.375210530 0.720954490 C7 C 0.127192020 0.331613170 0.319848790 C8 C 0.075702850 0.380397950 0.517078210 C9 C 0.005958880 0.266865020 0.212424890 C10 C 0.155272520 0.347678100 0.561964830 C11 C -0.030147290 0.224819000 0.288616260 C12 C 0.025628870 0.288071240 0.175716510 C13 C 0.242411110 0.305340280 0.226287570 C14 C 0.187148130 0.327793390 0.524371770 C15 C 0.118437530 0.320238110 0.192139180 C16 C 0.089032490 0.297536160 0.221859330 C17 C 0.343286090 0.308018250 0.079404360 C18 C 0.134809330 0.285937390 0.306648930 C19 C 0.314886700 0.300847680 0.196511770 C20 C 0.172944790 0.319995020 0.404585390 C21 C 0.327687430 0.327237920 -0.129695110 C22 C 0.096130840 0.351018620 0.356701480 C23 C 0.224506160 0.323934780 0.027193830 C24 C 0.196695170 0.316949970 0.141451340 C25 C 0.298350640 0.319594050 -0.005929830 C26 C 0.445059980 0.310512950 -0.066279640 C27 C 0.093957180 0.387287840 0.645373780 C28 C -0.076811340 0.234853320 0.207166300 C29 C 0.404841330 0.321710920 -0.152536310 N1 N 0.168438080 0.355975910 0.681768220 N2 N 0.032513280 0.234628470 0.332898900 N3 N 0.415937440 0.303772390 0.046554920 H1 H 0.237934640 0.289915610 0.413614640 H2 H 0.201126450 0.347555050 0.741334590 H3 H 0.152179270 0.256248900 0.409462320 H4 H 0.065551980 0.226522130 0.393372560 H5 H -0.010996790 0.296392410 0.110563670 H6 H 0.222308190 0.318866600 0.589504870 H7 H 0.083192370 0.329181430 0.126824400 H8 H 0.350029970 0.291927410 0.261701690 H9 H 0.060744880 0.360439280 0.294696750 H10 H 0.191353730 0.332882620 -0.040551510 H11 H 0.447991080 0.295487180 0.107758630 H12 H 0.429471940 0.326821800 -0.240973940 H13 H -0.125963860 0.226659050 0.173833480 H14 H 0.070969330 0.402439410 0.679137160 H15 H -0.039701500 0.208495970 0.323310590 H16 H 0.152506790 0.380064530 0.816515670 H17 H 0.502438030 0.306258990 -0.081576370 O1 O 0.035724750 0.390864780 0.445695310 O2 O 0.289399410 0.337359600 -0.205362610 O3 O -0.103602540 0.266484660 0.088115230 #END data_TH1_01995 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 +x,-y,1/2+z 3 1/2+x,1/2+y,+z 4 1/2+x,1/2-y,1/2+z _cell_length_a 8.1138 _cell_length_b 20.1887 _cell_length_c 17.6966 _cell_angle_alpha 90.0 _cell_angle_beta 68.0088 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.303442320 1.212680190 0.230735010 C2 C 0.408420240 1.491133930 0.145670740 C3 C 0.642487160 1.193542770 0.367893840 C4 C 0.168709150 1.328226030 0.226265920 C5 C 0.199638740 1.395624940 0.204728140 C6 C 0.520321670 1.136076220 0.522346100 C7 C 0.586692440 1.227212960 0.248667510 C8 C 0.766690520 1.188553010 0.411686810 C9 C 0.374164170 1.420157240 0.168649100 C10 C 0.466919590 1.169891740 0.403201300 C11 C 0.084256360 1.504363880 0.198597950 C12 C 0.517828690 1.376447730 0.154306180 C13 C 0.409802680 1.178374080 0.150220180 C14 C 0.350293200 1.174870600 0.361114760 C15 C 0.627300310 1.256784690 0.164134280 C16 C 0.487894090 1.310651870 0.175290040 C17 C 0.464469580 1.102523330 0.038923380 C18 C 0.311971730 1.286652520 0.211477050 C19 C 0.348628680 1.129100390 0.113618150 C20 C 0.410713550 1.203262830 0.284814980 C21 C 0.763388620 1.098272500 -0.076553580 C22 C 0.700337270 1.222309210 0.289833160 C23 C 0.698652020 1.176316920 0.041092220 C24 C 0.585781040 1.202312260 0.113997770 C25 C 0.640020910 1.125919430 0.002204990 C26 C 0.516330220 1.026162080 -0.071926440 C27 C 0.690610550 1.157818250 0.491886280 C28 C 0.248620480 1.531110650 0.163743120 C29 C 0.686557380 1.046420610 -0.110445400 N1 N 0.410366700 1.141608980 0.480030670 N2 N 0.058523950 1.438760700 0.218786520 N3 N 0.407147790 1.052918440 0.000516640 H1 H 0.167682250 1.194192600 0.258657190 H2 H 0.284689660 1.124717940 0.505177420 H3 H 0.033503130 1.309791010 0.254082080 H4 H -0.066242080 1.421100890 0.244612700 H5 H 0.650547990 1.396871730 0.126453110 H6 H 0.215054410 1.156462490 0.388903440 H7 H 0.762854820 1.275245770 0.136260310 H8 H 0.213397260 1.110693390 0.141449710 H9 H 0.836248440 1.240035070 0.264337380 H10 H 0.834530200 1.193245280 0.011263000 H11 H 0.281483130 1.036251910 0.026899370 H12 H 0.769640730 1.024270060 -0.167710560 H13 H 0.264617130 1.583207890 0.148482200 H14 H 0.774304230 1.152736800 0.526868830 H15 H -0.035981180 1.533272360 0.212466410 H16 H 0.461491460 1.113120080 0.581793460 H17 H 0.456948400 0.987717920 -0.096164230 O1 O 0.920236690 1.208897430 0.381947010 O2 O 0.916939180 1.117992530 -0.109527970 O3 O 0.559598580 1.513479410 0.114180120 #END data_TH1_01996 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,1/2+z 3 1/2-x,1/2+y,1/2+z 4 1/2+x,1/2-y,+z _cell_length_a 11.3983 _cell_length_b 29.8178 _cell_length_c 9.0913 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.211382560 0.620987120 0.418647190 C2 C 0.337482300 0.803787610 0.568562330 C3 C 0.087959380 0.575015210 0.841105000 C4 C 0.196809080 0.706004530 0.363248460 C5 C 0.229394380 0.749966640 0.403182750 C6 C -0.128736510 0.532694250 0.871630370 C7 C 0.232088140 0.610502530 0.684948820 C8 C 0.051011640 0.560027320 0.990072240 C9 C 0.302527490 0.757577930 0.525403360 C10 C 0.015656740 0.568113530 0.717661230 C11 C 0.219899150 0.829385000 0.358628730 C12 C 0.342828790 0.720653260 0.607499000 C13 C 0.330665520 0.598081050 0.403648510 C14 C 0.051586850 0.582458510 0.576910420 C15 C 0.346639410 0.634151360 0.645043710 C16 C 0.311111740 0.677723150 0.568689030 C17 C 0.481226220 0.553812280 0.289386970 C18 C 0.237627490 0.670544320 0.445695460 C19 C 0.367902680 0.572742670 0.285934220 C20 C 0.158645990 0.603362920 0.561892140 C21 C 0.675009980 0.540869210 0.416049600 C22 C 0.196877960 0.596477390 0.822238540 C23 C 0.514782220 0.586718790 0.529793380 C24 C 0.404203460 0.605218970 0.526618080 C25 C 0.555331100 0.560662940 0.411169490 C26 C 0.630780940 0.509355860 0.172954460 C27 C -0.063457830 0.538293120 0.994754890 C28 C 0.289909960 0.839015230 0.474787590 C29 C 0.706358590 0.514643380 0.286601430 N1 N -0.091484420 0.546984340 0.736571300 N2 N 0.189847530 0.786370980 0.322622470 N3 N 0.521364770 0.528151550 0.172815550 H1 H 0.154679010 0.615468990 0.323746720 H2 H -0.143077720 0.542079980 0.648091340 H3 H 0.140326740 0.700493260 0.268731250 H4 H 0.137521920 0.780846980 0.235217870 H5 H 0.398983290 0.727635690 0.700963960 H6 H -0.004865270 0.576969290 0.482350900 H7 H 0.403249490 0.639661620 0.739807660 H8 H 0.311396810 0.567250190 0.191427330 H9 H 0.250496460 0.601287580 0.919443920 H10 H 0.573938560 0.591361670 0.621902890 H11 H 0.468192420 0.523292800 0.085789900 H12 H 0.792350350 0.499340590 0.283442360 H13 H 0.312104450 0.873401580 0.500457860 H14 H -0.095365800 0.526618550 1.100046050 H15 H 0.183754000 0.855100620 0.287719030 H16 H -0.213961990 0.516629230 0.872948720 H17 H 0.652511890 0.489997090 0.075889000 O1 O 0.112786290 0.565747140 1.099064150 O2 O 0.740922570 0.546443130 0.521246430 O3 O 0.401140930 0.811118710 0.674776950 #END data_TH1_01997 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 15.7134 _cell_length_b 17.1377 _cell_length_c 24.3931 _cell_angle_alpha 90.0 _cell_angle_beta 56.9162 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.262145900 1.165599250 0.845716120 C2 C -0.086203050 1.036461370 0.854437400 C3 C 0.461879890 1.205161520 0.638077160 C4 C 0.068452660 1.167076980 0.895316960 C5 C -0.014340060 1.134119230 0.896000490 C6 C 0.556302090 1.348888000 0.588590950 C7 C 0.350117120 1.123751890 0.731178150 C8 C 0.529802950 1.214656990 0.565946810 C9 C 0.000522780 1.071693210 0.854148380 C10 C 0.445224720 1.267070580 0.680767060 C11 C -0.193456070 1.132020320 0.939705510 C12 C 0.099342560 1.042502020 0.811481950 C13 C 0.308370170 1.094011950 0.857211500 C14 C 0.380671630 1.257408450 0.749085820 C15 C 0.291652080 1.050257300 0.767865720 C16 C 0.180238940 1.074598100 0.810745820 C17 C 0.375746300 1.017040080 0.907307590 C18 C 0.164266610 1.137266450 0.853030120 C19 C 0.333465520 1.087533280 0.903001250 C20 C 0.334046800 1.186393620 0.773506440 C21 C 0.436658470 0.879543060 0.869584620 C22 C 0.413150500 1.133287730 0.664511510 C23 C 0.365692670 0.962559370 0.819205120 C24 C 0.324423810 1.031318440 0.814929800 C25 C 0.392122480 0.954162780 0.865497470 C26 C 0.442972980 0.940996380 0.958160890 C27 C 0.575549800 1.291774600 0.544876240 C28 C -0.184394740 1.071962890 0.900759050 C29 C 0.460672270 0.878351570 0.919460690 N1 N 0.493281930 1.337734500 0.654608940 N2 N -0.111671900 1.162735530 0.937924230 N3 N 0.401840220 1.008609790 0.952811530 H1 H 0.249777400 1.213952480 0.878348610 H2 H 0.481256950 1.381952450 0.685245520 H3 H 0.056166640 1.215242560 0.927811840 H4 H -0.122130040 1.207408660 0.967825370 H5 H 0.108252890 0.994421550 0.779877250 H6 H 0.368328900 1.305555590 0.781609030 H7 H 0.304002500 1.001981320 0.735278960 H8 H 0.321142000 1.135709740 0.935495350 H9 H 0.427546600 1.086786120 0.630344480 H10 H 0.379256010 0.913083440 0.787734350 H11 H 0.390057470 1.053676050 0.982678070 H12 H 0.493318260 0.825672890 0.924883390 H13 H -0.250563360 1.048944620 0.903315780 H14 H 0.625775200 1.302412530 0.492934590 H15 H -0.265756030 1.159131360 0.974415440 H16 H 0.589581480 1.406530500 0.573863700 H17 H 0.460309570 0.941199610 0.995472670 O1 O 0.545274200 1.161392410 0.527916620 O2 O 0.451554740 0.824058080 0.833556970 O3 O -0.074801580 0.982024100 0.818309350 #END data_TH1_01998 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 10.7107 _cell_length_b 21.8104 _cell_length_c 14.0603 _cell_angle_alpha 90.0 _cell_angle_beta 73.89 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.211651090 0.780849070 0.593424090 C2 C 0.277395880 0.960350750 0.880005510 C3 C 0.167229150 0.901880630 0.362340880 C4 C 0.343426380 0.820782400 0.709763980 C5 C 0.356109880 0.865302130 0.779202960 C6 C 0.314481400 0.886786030 0.166463450 C7 C 0.112321540 0.868448780 0.532713330 C8 C 0.146791050 0.945305320 0.286510440 C9 C 0.265031500 0.913143350 0.806849330 C10 C 0.258690040 0.854084670 0.336419220 C11 C 0.473474860 0.905111830 0.888798640 C12 C 0.160850650 0.915999000 0.764186150 C13 C 0.073630010 0.757461960 0.639488950 C14 C 0.277252580 0.813166770 0.408936700 C15 C 0.042000210 0.868817490 0.643264070 C16 C 0.148319540 0.872589500 0.696398880 C17 C -0.095467470 0.683083460 0.698533120 C18 C 0.240455520 0.824780290 0.669284150 C19 C 0.036632610 0.696986330 0.654963810 C20 C 0.204481160 0.820643750 0.505690610 C21 C -0.327868340 0.716116980 0.771863560 C22 C 0.094331210 0.908340190 0.461835050 C23 C -0.147487740 0.791577760 0.709107370 C24 C -0.018601200 0.805233060 0.666587630 C25 C -0.188293170 0.730219300 0.725863060 C26 C -0.263290800 0.607813570 0.757196230 C27 C 0.228205970 0.933672760 0.186419900 C28 C 0.389363390 0.952249400 0.918565800 C29 C -0.357393590 0.650919760 0.785170520 N1 N 0.330289150 0.847844230 0.238447230 N2 N 0.458549900 0.862619040 0.821294760 N3 N -0.135912770 0.622742800 0.715103480 H1 H 0.282771590 0.743974750 0.572528130 H2 H 0.395677070 0.813611760 0.220065380 H3 H 0.414248230 0.784046340 0.688927160 H4 H 0.523608710 0.828349780 0.801400830 H5 H 0.092404710 0.953393840 0.787010690 H6 H 0.348083200 0.776430530 0.388157130 H7 H -0.029006550 0.905638990 0.664122770 H8 H 0.107497290 0.660267530 0.634135210 H9 H 0.024709300 0.945595000 0.479384600 H10 H -0.221318450 0.826799930 0.730968260 H11 H -0.069327670 0.589088900 0.695489210 H12 H -0.457332010 0.637645580 0.818276680 H13 H 0.403820150 0.985135350 0.972103780 H14 H 0.217962880 0.963705380 0.127835040 H15 H 0.557177440 0.898342970 0.916626130 H16 H 0.375783080 0.877431230 0.092582610 H17 H -0.283361900 0.559170130 0.766492660 O1 O 0.067548280 0.987278340 0.307635850 O2 O -0.410284640 0.756561080 0.796179920 O3 O 0.199023340 1.002426580 0.905046090 #END data_TH1_01999 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 14.7338 _cell_length_b 11.2175 _cell_length_c 55.0078 _cell_angle_alpha 90.0 _cell_angle_beta 157.3646 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.910472250 0.322595880 0.038735890 C2 C 0.555786020 0.160964340 -0.142180410 C3 C 0.960955420 -0.014550290 0.088579430 C4 C 0.944593400 0.320782280 0.000221580 C5 C 0.853141900 0.279632290 -0.044696970 C6 C 1.372784500 -0.082895310 0.214294580 C7 C 0.748775990 0.130921910 0.012258690 C8 C 0.965845140 -0.132038130 0.102298370 C9 C 0.653816950 0.204908380 -0.094528600 C10 C 1.159091490 0.061022580 0.137700670 C11 C 0.873744160 0.273691220 -0.083254780 C12 C 0.546639330 0.171673400 -0.098968910 C13 C 0.693662600 0.380381650 -0.003335910 C14 C 1.152468970 0.172249850 0.124143400 C15 C 0.541874970 0.184552610 -0.052917200 C16 C 0.635658300 0.211746030 -0.055170080 C17 C 0.468085540 0.533060670 -0.039210980 C18 C 0.835918260 0.286751800 -0.005360220 C19 C 0.682987330 0.492959780 0.003946140 C20 C 0.948975470 0.205970040 0.062030700 C21 C 0.039699170 0.500633670 -0.134819470 C22 C 0.755557550 0.022396140 0.025580060 C23 C 0.283720560 0.344719670 -0.095223670 C24 C 0.493320180 0.305429290 -0.053145140 C25 C 0.267275120 0.459315630 -0.089019330 C26 C 0.245498300 0.687179120 -0.074309680 C27 C 1.188592530 -0.159719250 0.169319540 C28 C 0.682778760 0.201707250 -0.132270860 C29 C 0.046020940 0.620797650 -0.123200870 N1 N 1.360977380 0.024419490 0.199652100 N2 N 0.958274170 0.312166560 -0.040440580 N3 N 0.451378120 0.645786970 -0.033219970 H1 H 1.064993280 0.380458550 0.077158100 H2 H 1.502541250 0.078636520 0.234725320 H3 H 1.098508950 0.378416130 0.038501440 H4 H 1.100886460 0.365634590 -0.004744250 H5 H 0.393503270 0.114056800 -0.137871140 H6 H 1.306341130 0.229914670 0.162399440 H7 H 0.387599060 0.126769580 -0.091278500 H8 H 0.836938870 0.550569960 0.042225250 H9 H 0.606050710 -0.037814430 -0.011150220 H10 H 0.125994480 0.290123850 -0.134059780 H11 H 0.595285500 0.698403000 0.002454860 H12 H -0.114133510 0.656064240 -0.154900540 H13 H 0.620171970 0.172772760 -0.165358520 H14 H 1.203427590 -0.243989800 0.182417100 H15 H 0.970317590 0.304878290 -0.075134550 H16 H 1.539611040 -0.101908330 0.264310270 H17 H 0.253578040 0.776608870 -0.064931840 O1 O 0.794955660 -0.199206550 0.060132590 O2 O -0.137332840 0.437660770 -0.178547490 O3 O 0.382200320 0.095723030 -0.185958380 #END data_TH1_02000 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,+z 3 1/4-x,1/4+y,1/4+z 4 1/4+x,1/4-y,1/4+z 5 +x,1/2+y,1/2+z 6 -x,1/2-y,1/2+z 7 1/4-x,3/4+y,3/4+z 8 1/4+x,3/4-y,3/4+z 9 1/2+x,+y,1/2+z 10 1/2-x,-y,1/2+z 11 3/4-x,1/4+y,3/4+z 12 3/4+x,1/4-y,3/4+z 13 1/2+x,1/2+y,+z 14 1/2-x,1/2-y,+z 15 3/4-x,3/4+y,1/4+z 16 3/4+x,3/4-y,1/4+z _cell_length_a 58.1516 _cell_length_b 18.9707 _cell_length_c 11.4042 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.199907140 0.219019620 0.125995910 C2 C 0.129671470 0.019198120 0.266909160 C3 C 0.258119270 0.079027110 0.098686310 C4 C 0.159381380 0.165611240 0.094704770 C5 C 0.142734420 0.116328310 0.131585250 C6 C 0.285755190 0.076623050 -0.100992540 C7 C 0.225491790 0.127113380 0.202512360 C8 C 0.277909550 0.029428500 0.095312230 C9 C 0.147095550 0.071372970 0.227216790 C10 C 0.253327040 0.123950740 0.003551770 C11 C 0.105332670 0.064152490 0.107834420 C12 C 0.168342180 0.076237610 0.285728190 C13 C 0.204661430 0.259382260 0.239345270 C14 C 0.234516590 0.170782480 0.007711050 C15 C 0.208393260 0.136523700 0.302997410 C16 C 0.184610270 0.124303850 0.249852260 C17 C 0.209462110 0.360587560 0.363433800 C18 C 0.180011810 0.169143970 0.153691490 C19 C 0.204713760 0.331556750 0.252221110 C20 C 0.220869990 0.171949530 0.106376350 C21 C 0.219112760 0.346586400 0.577655800 C22 C 0.243859080 0.081441210 0.198299840 C23 C 0.213903380 0.243020670 0.444035710 C24 C 0.209273750 0.214593340 0.335555470 C25 C 0.214082400 0.316577550 0.459960460 C26 C 0.214198380 0.462672940 0.486109590 C27 C 0.291306710 0.032070800 -0.012609470 C28 C 0.108433220 0.019428260 0.199051150 C29 C 0.218777100 0.423352480 0.582452610 N1 N 0.267390640 0.121454260 -0.094361320 N2 N 0.121812120 0.111408300 0.074157560 N3 N 0.209652530 0.432955870 0.379367420 H1 H 0.196350150 0.253599240 0.051794170 H2 H 0.263930050 0.153645960 -0.162330810 H3 H 0.155845620 0.200063500 0.020796200 H4 H 0.118728810 0.143623990 0.005748750 H5 H 0.171171450 0.040888150 0.359002710 H6 H 0.230966930 0.205235960 -0.066178740 H7 H 0.211945500 0.101992310 0.377080930 H8 H 0.201171550 0.365985900 0.178290780 H9 H 0.248007540 0.046191150 0.270058130 H10 H 0.217528740 0.210583580 0.520074190 H11 H 0.206342120 0.464346790 0.310177910 H12 H 0.222310540 0.448434490 0.665692330 H13 H 0.095063810 -0.017366300 0.223556450 H14 H 0.305945160 -0.002776300 -0.020506890 H15 H 0.089674200 0.065098550 0.056417060 H16 H 0.295502590 0.079332580 -0.181805550 H17 H 0.213872500 0.519750930 0.487974700 O1 O 0.282367650 -0.010170770 0.177344940 O2 O 0.223189990 0.309102080 0.662890730 O3 O 0.133150750 -0.020473430 0.350068730 #END data_TH1_02001 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,+y,1/2-z 4 1/2-x,1/2-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,-y,1/2+z 8 1/2+x,1/2+y,1/2-z _cell_length_a 19.0101 _cell_length_b 16.1009 _cell_length_c 21.3867 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.892454510 0.402731330 0.187910290 C2 C 0.996467190 0.122429810 0.044887810 C3 C 0.686671030 0.310622020 0.237090360 C4 C 0.990589870 0.294530490 0.167404720 C5 C 1.014060810 0.226430080 0.131587720 C6 C 0.638760200 0.313265100 0.360259720 C7 C 0.778405700 0.340253500 0.162200150 C8 C 0.615142980 0.277864180 0.250651960 C9 C 0.972266880 0.194218900 0.082976690 C10 C 0.729573540 0.342378750 0.285103860 C11 C 1.102872110 0.124059620 0.109833140 C12 C 0.906564280 0.230935190 0.070536010 C13 C 0.876671260 0.467031890 0.137294040 C14 C 0.797311690 0.373295250 0.271705820 C15 C 0.814200660 0.344358390 0.098322520 C16 C 0.883570070 0.297402480 0.105446530 C17 C 0.880363390 0.599651080 0.086024500 C18 C 0.926058430 0.329152640 0.154128610 C19 C 0.899761250 0.548089290 0.136447610 C20 C 0.820953600 0.371976280 0.210850790 C21 C 0.817258100 0.622673200 -0.016175090 C22 C 0.712305240 0.310107740 0.175363740 C23 C 0.815277710 0.485773270 0.039424610 C24 C 0.834155110 0.435359920 0.088601880 C25 C 0.838049800 0.568885070 0.037238960 C26 C 0.884748080 0.732983560 0.035490000 C27 C 0.594879900 0.281898870 0.316307010 C28 C 1.065296170 0.090119870 0.062479880 C29 C 0.844209350 0.707302440 -0.012868220 N1 N 0.704204300 0.342800950 0.345804340 N2 N 1.078687350 0.190156290 0.143731590 N3 N 0.902688760 0.681470240 0.083750370 H1 H 0.925256920 0.427198400 0.225466960 H2 H 0.734991250 0.365553780 0.380086200 H3 H 1.023246040 0.318919150 0.204819430 H4 H 1.108503450 0.213302130 0.178538300 H5 H 0.875643700 0.204686100 0.032811430 H6 H 0.830003970 0.397672090 0.309100060 H7 H 0.781445620 0.319923740 0.060825870 H8 H 0.932430440 0.572442490 0.173866430 H9 H 0.677992580 0.285252440 0.139465420 H10 H 0.782761830 0.463974670 0.001157370 H11 H 0.932960980 0.703354110 0.118708400 H12 H 0.830915020 0.749558130 -0.050362430 H13 H 1.085868480 0.037830700 0.036529460 H14 H 0.543407750 0.258995580 0.329225070 H15 H 1.154092630 0.100913060 0.123568530 H16 H 0.624628780 0.316770630 0.409254010 H17 H 0.905248740 0.795603330 0.038752050 O1 O 0.576947080 0.249898370 0.209442320 O2 O 0.780381090 0.597017430 -0.059147900 O3 O 0.960788460 0.093431650 0.002322270 #END data_TH1_02002 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 +x,-y,1/2+z 3 1/2+x,1/2+y,+z 4 1/2+x,1/2-y,1/2+z _cell_length_a 15.9683 _cell_length_b 20.1777 _cell_length_c 10.152 _cell_angle_alpha 90.0 _cell_angle_beta 57.8554 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.095337630 0.344882060 0.770691410 C2 C 0.362096380 0.569224120 0.583554550 C3 C 0.102754770 0.311386640 0.344921800 C4 C 0.248608480 0.399837700 0.749587350 C5 C 0.311861970 0.455316730 0.702529950 C6 C 0.139493570 0.185989210 0.209862600 C7 C 0.082858120 0.382075010 0.551744330 C8 C 0.104205240 0.303457260 0.198094550 C9 C 0.295890860 0.510436840 0.633633970 C10 C 0.119478590 0.257039210 0.414934170 C11 C 0.453405730 0.509452520 0.678964640 C12 C 0.215770810 0.509477800 0.612226110 C13 C -0.005928590 0.376672420 0.876933070 C14 C 0.117916760 0.265128800 0.554180740 C15 C 0.064218600 0.446132910 0.643614110 C16 C 0.153961650 0.455372220 0.658076530 C17 C -0.166582020 0.391238940 1.108005550 C18 C 0.170821780 0.400342380 0.727130620 C19 C -0.076436460 0.356307020 1.025064210 C20 C 0.099762080 0.327086820 0.620853640 C21 C -0.279182680 0.483330280 1.127014150 C22 C 0.084406180 0.374085710 0.415841340 C23 C -0.110912900 0.465725610 0.889092020 C24 C -0.022889120 0.431689370 0.807964540 C25 C -0.184405790 0.446108920 1.040675990 C26 C -0.327191580 0.404912630 1.340526900 C27 C 0.124001300 0.236148150 0.136600670 C28 C 0.442181680 0.564005040 0.612069140 C29 C -0.349003290 0.458043790 1.282596170 N1 N 0.137519040 0.195397620 0.344868000 N2 N 0.390782270 0.456396280 0.723414370 N3 N -0.239047930 0.372044480 1.257193050 H1 H 0.108385560 0.302436940 0.823955070 H2 H 0.149464560 0.156579230 0.395166590 H3 H 0.261580560 0.357548070 0.802642110 H4 H 0.402074500 0.416901040 0.772727010 H5 H 0.205483370 0.552672270 0.558842170 H6 H 0.130909740 0.222864530 0.607276870 H7 H 0.051195560 0.488511790 0.590419450 H8 H -0.063418900 0.314023710 1.078081020 H9 H 0.071811110 0.414917090 0.359047400 H10 H -0.126905790 0.508155290 0.840541480 H11 H -0.226137190 0.332768820 1.305141490 H12 H -0.419410240 0.482995410 1.351417290 H13 H 0.492974730 0.605187220 0.578171290 H14 H 0.126046950 0.227120020 0.029909670 H15 H 0.512430420 0.504681840 0.701085850 H16 H 0.154303870 0.135672530 0.165946170 H17 H -0.378112940 0.385419900 1.455833250 O1 O 0.089822380 0.350231780 0.135233240 O2 O -0.296140310 0.531283880 1.070316180 O3 O 0.349423610 0.617752380 0.523227000 #END data_TH1_02003 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 1/2-x,1/2+y,-z 4 -x,-y,+z _cell_length_a 12.1155 _cell_length_b 27.2999 _cell_length_c 13.1114 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.719980850 0.731887570 0.301944360 C2 C 1.111304460 0.708436220 0.051927060 C3 C 0.797114870 0.869210280 0.448283790 C4 C 0.806819430 0.715253830 0.124800300 C5 C 0.903875570 0.709795170 0.066556330 C6 C 0.647090150 0.946619250 0.450139560 C7 C 0.842379010 0.786454990 0.398315380 C8 C 0.829221040 0.915499030 0.500182460 C9 C 1.008381090 0.714123240 0.112568930 C10 C 0.693430710 0.864281390 0.400965950 C11 C 0.990423360 0.694614620 -0.095456880 C12 C 1.014807920 0.724000790 0.217740880 C13 C 0.738023110 0.694378880 0.386784010 C14 C 0.663848450 0.820215150 0.351986910 C15 C 0.912137250 0.740064490 0.388821180 C16 C 0.920169360 0.729341690 0.274706110 C17 C 0.693510680 0.627177480 0.497573330 C18 C 0.815737050 0.724903360 0.227557580 C19 C 0.663904050 0.659122790 0.417622520 C20 C 0.737992410 0.781985620 0.351094390 C21 C 0.829336860 0.597707520 0.629643690 C22 C 0.871108180 0.829490990 0.446087240 C23 C 0.871168860 0.667587320 0.512039300 C24 C 0.842411980 0.698799560 0.434022830 C25 C 0.797199690 0.631187330 0.545256250 C26 C 0.647209260 0.559814930 0.607756260 C27 C 0.745383810 0.953756220 0.497051250 C28 C 1.093382040 0.698330080 -0.055959310 C29 C 0.745510060 0.561705570 0.656794840 N1 N 0.620788390 0.903433240 0.403249550 N2 N 0.897810280 0.700084840 -0.036963070 N3 N 0.620883190 0.591323920 0.530431780 H1 H 0.639429840 0.728462060 0.265524770 H2 H 0.546642980 0.899825560 0.369344930 H3 H 0.726568120 0.711846110 0.088553270 H4 H 0.822947680 0.697005640 -0.069728770 H5 H 1.096480610 0.727122770 0.250868900 H6 H 0.583622770 0.816786440 0.315699910 H7 H 0.992566700 0.743488690 0.425183630 H8 H 0.583672920 0.655722670 0.381334280 H9 H 0.950267710 0.834449490 0.483212290 H10 H 0.950332520 0.669724860 0.550307860 H11 H 0.546734240 0.588521110 0.496205330 H12 H 0.763886940 0.536261890 0.717700570 H13 H 1.165047240 0.693816750 -0.104238120 H14 H 0.763747400 0.988354410 0.533478890 H15 H 0.975481870 0.687119120 -0.175399440 H16 H 0.583800440 0.974603760 0.447031430 H17 H 0.583928450 0.533330870 0.626858500 O1 O 0.919240490 0.920519720 0.541849310 O2 O 0.919335850 0.600625310 0.672206840 O3 O 1.203188100 0.712093140 0.090629490 #END data_TH1_02004 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 10.8038 _cell_length_b 32.9687 _cell_length_c 10.7446 _cell_angle_alpha 90.0 _cell_angle_beta 77.3522 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.640753010 0.631910290 0.364994270 C2 C 0.580053870 0.554761480 -0.103049020 C3 C 0.790427690 0.747655730 0.215872360 C4 C 0.498402810 0.592967180 0.240392080 C5 C 0.487335450 0.574511250 0.124946790 C6 C 0.685628130 0.820301830 0.322891240 C7 C 0.789908740 0.674393650 0.215138100 C8 C 0.846877770 0.786440480 0.159583330 C9 C 0.590599140 0.574134680 0.019180840 C10 C 0.686386280 0.747359300 0.320872070 C11 C 0.360850340 0.538330830 0.003216750 C12 C 0.705364600 0.592466500 0.030124230 C13 C 0.756817140 0.610355200 0.393045080 C14 C 0.633627090 0.710401150 0.373492780 C15 C 0.833031410 0.631629680 0.170903780 C16 C 0.716337780 0.610495180 0.142721670 C17 C 0.879587540 0.573696230 0.516978120 C18 C 0.611910280 0.610659170 0.248217010 C19 C 0.764890750 0.592411330 0.506728900 C20 C 0.685437260 0.674522080 0.320589090 C21 C 1.105806680 0.553675980 0.422410540 C22 C 0.841282280 0.710494490 0.163908310 C23 C 0.973194110 0.591908550 0.297806820 C24 C 0.861327250 0.610190720 0.287631440 C25 C 0.984369920 0.573318150 0.412731360 C26 C 1.000820670 0.536995490 0.642828590 C27 C 0.785598230 0.822713380 0.222042310 C28 C 0.456405650 0.536913020 -0.101977820 C29 C 1.105056760 0.535562860 0.546310460 N1 N 0.636541090 0.783977980 0.371802580 N2 N 0.374504800 0.556455260 0.113883360 N3 N 0.890869570 0.555380740 0.629959530 H1 H 0.560148670 0.632029510 0.446354140 H2 H 0.562097270 0.783694470 0.446933250 H3 H 0.418137050 0.593093810 0.321454370 H4 H 0.300737780 0.556762280 0.189680110 H5 H 0.783065200 0.591668620 -0.053020240 H6 H 0.553338700 0.710505130 0.454533030 H7 H 0.913510310 0.631513400 0.089663330 H8 H 0.684587640 0.592537810 0.587753880 H9 H 0.921366870 0.711754630 0.083110560 H10 H 1.055572540 0.591101650 0.219337410 H11 H 0.815774890 0.555687670 0.704429500 H12 H 1.190661110 0.520791360 0.559468050 H13 H 0.442644150 0.522349430 -0.188129210 H14 H 0.822266300 0.851916520 0.185528960 H15 H 0.268364330 0.525237160 0.005821420 H16 H 0.638883860 0.846910060 0.370518670 H17 H 0.998473430 0.523711690 0.735520800 O1 O 0.937573980 0.787335300 0.068020350 O2 O 1.198248550 0.553036500 0.332619270 O3 O 0.668982770 0.554128590 -0.196351550 #END data_TH1_02005 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,+y,1/2-z 4 1/2-x,1/2-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,-y,1/2+z 8 1/2+x,1/2+y,1/2-z _cell_length_a 46.3504 _cell_length_b 14.3281 _cell_length_c 10.3501 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.158157180 0.679976350 0.917622830 C2 C 0.159472870 0.760979900 1.466584680 C3 C 0.087069450 0.485919140 0.903489650 C4 C 0.158412940 0.801887940 1.102369580 C5 C 0.158738060 0.818760320 1.236574980 C6 C 0.041897850 0.508341270 0.728418120 C7 C 0.132326460 0.540377220 0.991242870 C8 C 0.063269540 0.416325610 0.903985300 C9 C 0.159125520 0.744045630 1.324846540 C10 C 0.086960910 0.561636680 0.816855890 C11 C 0.158978960 0.927833160 1.413178460 C12 C 0.159181640 0.652021270 1.277341830 C13 C 0.184528160 0.617177240 0.900878250 C14 C 0.109644990 0.627204450 0.817223170 C15 C 0.158867200 0.540653680 1.078753190 C16 C 0.158863500 0.635421460 1.146390040 C17 C 0.229248360 0.564558290 0.809130710 C18 C 0.158478010 0.711083010 1.058785140 C19 C 0.206317410 0.629189890 0.811976430 C20 C 0.131955130 0.616093610 0.903728620 C21 C 0.253976910 0.420256700 0.893651510 C22 C 0.110168750 0.476448100 0.990742140 C23 C 0.207327290 0.478453500 0.985481200 C24 C 0.184928610 0.541462350 0.988394360 C25 C 0.229907940 0.488858250 0.895744070 C26 C 0.274022130 0.513099620 0.715796130 C27 C 0.040688820 0.434016940 0.809096530 C28 C 0.159359210 0.859208470 1.503161000 C29 C 0.275960890 0.438846940 0.796314740 N1 N 0.064199140 0.570775540 0.731105750 N2 N 0.158676810 0.909246270 1.283610590 N3 N 0.251498510 0.574613350 0.720918480 H1 H 0.157858190 0.738379990 0.850078030 H2 H 0.064165800 0.625005840 0.669201150 H3 H 0.158114180 0.860042080 1.035056680 H4 H 0.158397670 0.962600220 1.220275630 H5 H 0.159480400 0.596047630 1.347791030 H6 H 0.109356260 0.685390040 0.749961350 H7 H 0.159163390 0.482338630 1.146196500 H8 H 0.206012070 0.687368420 0.744704490 H9 H 0.109615370 0.417403910 1.056178680 H10 H 0.208466470 0.419447820 1.050832170 H11 H 0.250982490 0.628829820 0.659033530 H12 H 0.294054720 0.391411100 0.789857070 H13 H 0.159590450 0.876166420 1.604981500 H14 H 0.022750410 0.385850580 0.804609700 H15 H 0.158892760 1.001184610 1.438500830 H16 H 0.025328710 0.522619500 0.657311960 H17 H 0.290140800 0.528038020 0.642896490 O1 O 0.062967310 0.349848800 0.978781250 O2 O 0.254938720 0.353780560 0.968336480 O3 O 0.159803620 0.696780880 1.545098920 #END data_TH1_02006 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 -x,-y,-z 4 +x,-y,1/2+z _cell_length_a 12.3223 _cell_length_b 10.8935 _cell_length_c 27.8417 _cell_angle_alpha 90.0 _cell_angle_beta 60.4109 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.290636040 0.235900720 0.324786960 C2 C -0.217965840 0.069861280 0.406717030 C3 C 0.265484600 0.357470880 0.477424820 C4 C 0.138046460 0.065661870 0.330425540 C5 C 0.013132770 0.028607180 0.351137830 C6 C 0.436796560 0.280444960 0.509043310 C7 C 0.192690670 0.353208120 0.411244110 C8 C 0.251161950 0.403072500 0.530593660 C9 C -0.085867260 0.107922750 0.384640540 C10 C 0.363118820 0.277184040 0.443563370 C11 C -0.134196070 -0.125137720 0.358286150 C12 C -0.058538580 0.225011810 0.397248570 C13 C 0.294521320 0.356054850 0.295685370 C14 C 0.375817950 0.234531910 0.393223940 C15 C 0.109345220 0.384228880 0.386628360 C16 C 0.063319970 0.261331150 0.377071880 C17 C 0.372213810 0.503029240 0.221801010 C18 C 0.161868890 0.180792070 0.343468870 C19 C 0.381995530 0.387974040 0.242555210 C20 C 0.291163860 0.272614020 0.377623380 C21 C 0.263335580 0.705751030 0.233366550 C22 C 0.180444880 0.394747550 0.460361290 C23 C 0.186643840 0.548947690 0.308934880 C24 C 0.196046900 0.436693620 0.329261160 C25 C 0.274606920 0.584182010 0.254804000 C26 C 0.451650780 0.648895300 0.147263820 C27 C 0.345115270 0.357703360 0.543494240 C28 C -0.233635730 -0.053392400 0.390691090 C29 C 0.360161480 0.731140170 0.176809190 N1 N 0.446660620 0.240656360 0.460465710 N2 N -0.014049680 -0.086575950 0.338810900 N3 N 0.458648640 0.537958580 0.168548400 H1 H 0.366632060 0.173719770 0.298865400 H2 H 0.516450750 0.183206190 0.436172000 H3 H 0.213771960 0.003752140 0.304605740 H4 H 0.056933160 -0.143180780 0.314834050 H5 H -0.136832730 0.283890890 0.423144770 H6 H 0.451500880 0.172593820 0.367390830 H7 H 0.033463530 0.446311620 0.412514400 H8 H 0.457686610 0.326019120 0.216747510 H9 H 0.106330670 0.456603240 0.487353410 H10 H 0.112632500 0.613484530 0.333289350 H11 H 0.528413390 0.479747840 0.145006680 H12 H 0.357166870 0.818173840 0.158806440 H13 H -0.327590960 -0.086539690 0.405453130 H14 H 0.339805420 0.387531950 0.581650110 H15 H -0.143995420 -0.216922770 0.345947490 H16 H 0.507404910 0.245781640 0.517927470 H17 H 0.524364310 0.666131290 0.105201390 O1 O 0.166648520 0.473085410 0.560698920 O2 O 0.178938440 0.777806230 0.261499740 O3 O -0.305579820 0.137667490 0.436007980 #END data_TH1_02007 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 20.6433 _cell_length_b 14.3335 _cell_length_c 26.7692 _cell_angle_alpha 90.0 _cell_angle_beta 49.9598 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.011501100 0.591201560 0.074532340 C2 C 0.323042730 0.547363420 0.032021130 C3 C -0.101699030 0.818095220 0.212805970 C4 C 0.174959330 0.578411410 -0.005840290 C5 C 0.249307940 0.567640950 -0.014187380 C6 C -0.162607800 0.976703430 0.194671460 C7 C -0.034848010 0.666803470 0.175025800 C8 C -0.139967960 0.893603660 0.262461560 C9 C 0.245069590 0.558763980 0.040218980 C10 C -0.096112860 0.825967890 0.157729160 C11 C 0.400941990 0.555318770 -0.085805900 C12 C 0.165464450 0.560787870 0.103237630 C13 C -0.040402080 0.506726250 0.116766330 C14 C -0.059710060 0.753926250 0.110955790 C15 C 0.001945090 0.574946480 0.175896890 C16 C 0.092834020 0.571298230 0.111477660 C17 C -0.125274230 0.368952300 0.149150240 C18 C 0.097975730 0.580132920 0.056427330 C19 C -0.079521590 0.443422240 0.105126860 C20 C -0.029631870 0.675586720 0.119938910 C21 C -0.179033730 0.281065940 0.250953120 C22 C -0.070401280 0.737185660 0.220628390 C23 C -0.090300450 0.425119530 0.214763500 C24 C -0.045622010 0.497849230 0.171850940 C25 C -0.130964950 0.359309160 0.204189760 C26 C -0.210195040 0.231140630 0.180681040 C27 C -0.169917690 0.973530770 0.248681500 C28 C 0.401289500 0.546425480 -0.035606640 C29 C -0.218140420 0.217856770 0.234496680 N1 N -0.126964830 0.905675520 0.150162170 N2 N 0.327738410 0.565646220 -0.076143900 N3 N -0.165364920 0.304086580 0.138874480 H1 H 0.015507470 0.598019940 0.032040710 H2 H -0.122903750 0.911160580 0.110716860 H3 H 0.178921790 0.585208260 -0.048151810 H4 H 0.330622480 0.572015480 -0.115003210 H5 H 0.164346360 0.553789480 0.144107500 H6 H -0.055705710 0.760687490 0.068623170 H7 H -0.002054290 0.568145930 0.218324200 H8 H -0.075523260 0.450237540 0.062799660 H9 H -0.075645500 0.733256070 0.263551030 H10 H -0.095886210 0.415753150 0.257581630 H11 H -0.161210480 0.311122410 0.099460860 H12 H -0.254045080 0.159459850 0.266638780 H13 H 0.460272770 0.538363450 -0.044840750 H14 H -0.198424970 1.030865430 0.282989960 H15 H 0.458423560 0.554770410 -0.136357460 H16 H -0.184486700 1.035480380 0.183616770 H17 H -0.238788950 0.184928220 0.167662710 O1 O -0.145399000 0.888064290 0.310801910 O2 O -0.184759680 0.271469350 0.299233840 O3 O 0.320672280 0.539544850 0.078838650 #END data_TH1_02008 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 +x,-y,1/2+z _cell_length_a 9.9939 _cell_length_b 12.2251 _cell_length_c 13.2448 _cell_angle_alpha 90.0 _cell_angle_beta 66.163 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.114240890 0.394477560 0.497189870 C2 C 0.624687140 0.656978300 0.247174370 C3 C 0.321299430 0.127250960 0.591590080 C4 C 0.244632890 0.582534140 0.460277160 C5 C 0.370708420 0.643618670 0.397699250 C6 C 0.222583190 0.057973210 0.810272970 C7 C 0.298667350 0.249727410 0.456249780 C8 C 0.397886200 0.034581290 0.618181870 C9 C 0.491152380 0.593395850 0.313712090 C10 C 0.201518100 0.179284230 0.674499890 C11 C 0.498652650 0.815506580 0.358735980 C12 C 0.484155520 0.481118530 0.292923100 C13 C 0.074906500 0.344345190 0.407082770 C14 C 0.129697820 0.267073320 0.648339600 C15 C 0.335389650 0.299702470 0.342421660 C16 C 0.361198460 0.421370160 0.353918870 C17 C -0.078881570 0.295869650 0.313965410 C18 C 0.240999380 0.472807320 0.438020480 C19 C -0.060808630 0.346284450 0.403385820 C20 C 0.178507710 0.301263010 0.540294750 C21 C 0.022081000 0.190862950 0.134955700 C22 C 0.368627520 0.164053540 0.481935050 C23 C 0.177170890 0.243677400 0.235748070 C24 C 0.195011810 0.292835490 0.322962670 C25 C 0.039820680 0.244297460 0.229657460 C26 C -0.234869810 0.248153300 0.222111950 C27 C 0.338310700 0.004427110 0.734550050 C28 C 0.618134250 0.772251980 0.276881680 C29 C -0.125337520 0.197197350 0.138410660 N1 N 0.155194350 0.142887840 0.782338210 N2 N 0.377924770 0.754118260 0.417986560 N3 N -0.213923050 0.296340140 0.307756010 H1 H 0.021539130 0.434206060 0.562071430 H2 H 0.069464080 0.180237390 0.841530300 H3 H 0.152272540 0.622073890 0.524913830 H4 H 0.291620230 0.789884320 0.478124990 H5 H 0.578688800 0.444884730 0.227725750 H6 H 0.037355510 0.306670840 0.712939330 H7 H 0.427956260 0.260032620 0.277644070 H8 H -0.153126260 0.385857710 0.468030040 H9 H 0.461130360 0.122278640 0.420030540 H10 H 0.266342960 0.203295340 0.169553420 H11 H -0.298706920 0.333287950 0.368172630 H12 H -0.145379440 0.159825550 0.071811550 H13 H 0.711982490 0.822969840 0.231497100 H14 H 0.389286340 -0.062453760 0.759248050 H15 H 0.491772110 0.900947180 0.381962490 H16 H 0.176817750 0.036740950 0.897073730 H17 H -0.345065610 0.253686680 0.226091180 O1 O 0.502543180 -0.011831140 0.547073570 O2 O 0.124215830 0.145445930 0.060654140 O3 O 0.730848540 0.614676960 0.173621310 #END data_TH1_02009 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,1/2+z 3 1/2-x,1/2+y,1/2+z 4 1/2+x,1/2-y,+z _cell_length_a 29.9388 _cell_length_b 10.9901 _cell_length_c 8.933 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.617296430 0.760258510 0.491398740 C2 C 0.672286930 0.937472350 -0.091682450 C3 C 0.687295250 0.417234060 0.499287660 C4 C 0.650625400 0.933182790 0.329169060 C5 C 0.663613360 0.972995310 0.185571750 C6 C 0.740754130 0.350521870 0.741230820 C7 C 0.638476340 0.563913770 0.381925660 C8 C 0.710442290 0.297585520 0.494458620 C9 C 0.658711780 0.896481190 0.060294630 C10 C 0.692087290 0.495608670 0.622859240 C11 C 0.694330280 1.129334710 0.027827160 C12 C 0.640636770 0.779397150 0.080211990 C13 C 0.568821250 0.722654770 0.464754080 C14 C 0.669976070 0.608851500 0.626254700 C15 C 0.607893210 0.617067930 0.261665620 C16 C 0.627944020 0.740384660 0.220280010 C17 C 0.489778400 0.714527820 0.509330500 C18 C 0.633042320 0.818132670 0.345152050 C19 C 0.532524320 0.757589540 0.549119490 C20 C 0.643570310 0.641761970 0.506704160 C21 C 0.439292360 0.591023280 0.342279340 C22 C 0.660081030 0.453419100 0.378808880 C23 C 0.521940630 0.602918770 0.301275780 C24 C 0.563686300 0.644852930 0.339948850 C25 C 0.484204620 0.637009760 0.385310870 C26 C 0.410709550 0.707648990 0.556041420 C27 C 0.737566420 0.270967710 0.625925150 C28 C 0.690513930 1.060360080 -0.097170580 C29 C 0.403048180 0.632947910 0.438214330 N1 N 0.718892450 0.459752170 0.741255250 N2 N 0.681421090 1.088159020 0.165630850 N3 N 0.452581440 0.747913030 0.591829700 H1 H 0.621240180 0.820281590 0.587702710 H2 H 0.722273180 0.515973560 0.829560730 H3 H 0.654549230 0.992939800 0.425125590 H4 H 0.684900550 1.142751550 0.255427560 H5 H 0.637301980 0.722702190 -0.018455150 H6 H 0.673894610 0.668668790 0.722156950 H7 H 0.603958840 0.557132450 0.165508680 H8 H 0.536464550 0.817371640 0.645044830 H9 H 0.657079110 0.391030810 0.285359890 H10 H 0.516533260 0.543140030 0.206470620 H11 H 0.456647340 0.803386130 0.680526170 H12 H 0.369526380 0.602645290 0.412779530 H13 H 0.701029040 1.095529940 -0.204617140 H14 H 0.755279010 0.185240240 0.629226990 H15 H 0.707781980 1.220815270 0.025945420 H16 H 0.760736910 0.332336160 0.839807280 H17 H 0.384212520 0.739739880 0.628553780 O1 O 0.706697500 0.227991290 0.387719640 O2 O 0.433743000 0.523337480 0.234569890 O3 O 0.668294000 0.872102790 -0.202292870 #END data_TH1_02010 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 1/2-x,1/2+y,-z 4 -x,-y,+z _cell_length_a 27.9739 _cell_length_b 12.1238 _cell_length_c 13.0654 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.732650540 0.195965230 0.197145140 C2 C 0.602368460 0.083865510 -0.132094760 C3 C 0.866947930 0.116368770 0.052650800 C4 C 0.661992570 0.251163580 0.079742100 C5 C 0.630975040 0.220884670 -0.000548620 C6 C 0.942688920 0.265752360 0.050284470 C7 C 0.785994880 0.072242740 0.102225220 C8 C 0.912222880 0.083390330 0.001461740 C9 C 0.634878610 0.116716230 -0.047364380 C10 C 0.862143700 0.220539820 0.099075140 C11 C 0.565565960 0.266348290 -0.112298860 C12 C 0.670233780 0.042949970 -0.012939640 C13 C 0.725535280 0.101146590 0.272625860 C14 C 0.819047420 0.250935550 0.147413710 C15 C 0.740611910 0.002935980 0.111885790 C16 C 0.700539270 0.072362600 0.065411300 C17 C 0.710297000 0.014949350 0.434857340 C18 C 0.696234910 0.177224860 0.111772860 C19 C 0.715879810 0.111253820 0.375548500 C20 C 0.781642260 0.177106400 0.148562130 C21 C 0.708695010 -0.192153910 0.451496430 C22 C 0.828085040 0.042716030 0.055085230 C23 C 0.724393450 -0.097662540 0.284359280 C24 C 0.729855930 -0.003759460 0.226355540 C25 C 0.714509600 -0.090015110 0.389727290 C26 C 0.694975900 -0.069644000 0.598083420 C27 C 0.949654950 0.166955040 0.004248610 C28 C 0.567409520 0.167561160 -0.160547370 C29 C 0.698578500 -0.172986540 0.559468920 N1 N 0.900450220 0.292848190 0.096553420 N2 N 0.596154780 0.293314560 -0.034605630 N3 N 0.700573400 0.022218640 0.538570050 H1 H 0.729314490 0.276884300 0.232882120 H2 H 0.896933990 0.367341810 0.129820940 H3 H 0.658682810 0.331758100 0.115357720 H4 H 0.593427670 0.367808700 -0.001001370 H5 H 0.672317040 -0.036592450 -0.050565660 H6 H 0.815708100 0.331528320 0.183020220 H7 H 0.743945220 -0.077857200 0.076196960 H8 H 0.712562250 0.191867800 0.411122820 H9 H 0.832923600 -0.036837830 0.018660830 H10 H 0.727423440 -0.179660480 0.251925130 H11 H 0.697574670 0.097408110 0.570702650 H12 H 0.693968170 -0.244035900 0.608544240 H13 H 0.542706920 0.148680700 -0.221769980 H14 H 0.983492120 0.147972550 -0.031717300 H15 H 0.539845530 0.329536280 -0.132362780 H16 H 0.970070490 0.328849750 0.053126140 H17 H 0.687480330 -0.053781390 0.678076520 O1 O 0.917110510 -0.007041150 -0.039469190 O2 O 0.712249070 -0.284421950 0.413575370 O3 O 0.605211310 -0.006558690 -0.173914980 #END data_TH1_02011 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,+y,1/2-z 4 1/2-x,1/2-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,-y,1/2+z 8 1/2+x,1/2+y,1/2-z _cell_length_a 32.2256 _cell_length_b 14.5466 _cell_length_c 11.681 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.640978070 0.831144760 0.437283140 C2 C 0.561922240 0.855395000 0.882276490 C3 C 0.581313550 0.587133180 0.307083910 C4 C 0.601000300 0.927704770 0.587403030 C5 C 0.582084570 0.930894080 0.696176050 C6 C 0.544180620 0.584397720 0.091581460 C7 C 0.618925990 0.670270470 0.452928990 C8 C 0.561318700 0.500610230 0.267672050 C9 C 0.581771820 0.852851320 0.767397900 C10 C 0.581626700 0.666207290 0.237649380 C11 C 0.544900820 1.016209420 0.839620040 C12 C 0.600626500 0.771355370 0.728567850 C13 C 0.684604840 0.797652860 0.466912980 C14 C 0.600683810 0.747879140 0.275884470 C15 C 0.640818600 0.685938440 0.567274760 C16 C 0.619101430 0.768114850 0.622429380 C17 C 0.759122560 0.797355100 0.466505330 C18 C 0.619200870 0.846981360 0.551754580 C19 C 0.721277080 0.836983340 0.431374460 C20 C 0.619023940 0.749192260 0.382350990 C21 C 0.799211080 0.676399540 0.574423330 C22 C 0.600312790 0.590617050 0.415467560 C23 C 0.721509540 0.680177480 0.571749330 C24 C 0.684542660 0.718758410 0.537540580 C25 C 0.759494710 0.718793750 0.536833850 C26 C 0.833746560 0.798343530 0.464915880 C27 C 0.542789110 0.506017040 0.154051590 C28 C 0.543517230 0.943694410 0.912251580 C29 C 0.836279380 0.722869700 0.532457950 N1 N 0.562903230 0.662571150 0.131031250 N2 N 0.563496460 1.010990990 0.734608840 N3 N 0.796552410 0.835201150 0.432269860 H1 H 0.641043160 0.892013550 0.382789260 H2 H 0.563164490 0.719231490 0.081490380 H3 H 0.601070980 0.988318010 0.533094570 H4 H 0.563754700 1.066748140 0.683503360 H5 H 0.599856340 0.712481220 0.785418370 H6 H 0.600756150 0.808525910 0.221633970 H7 H 0.640750550 0.625159780 0.621682870 H8 H 0.721331030 0.897609580 0.377088320 H9 H 0.599543460 0.528586560 0.466850370 H10 H 0.722850260 0.619709960 0.625859580 H11 H 0.796212920 0.891413550 0.381947330 H12 H 0.866179950 0.695338530 0.556810070 H13 H 0.528569750 0.949990070 0.994780740 H14 H 0.527738310 0.445281910 0.120461060 H15 H 0.531407240 1.082336360 0.860397820 H16 H 0.530591200 0.589720590 0.007027230 H17 H 0.860937310 0.833786600 0.432921740 O1 O 0.560709460 0.430951300 0.326956990 O2 O 0.800187540 0.607886080 0.635707050 O3 O 0.561313460 0.788078250 0.945618710 #END data_TH1_02012 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,1/2+z 3 1/2-x,+y,1/2+z 4 1/2+x,-y,+z _cell_length_a 14.1789 _cell_length_b 19.1562 _cell_length_c 12.7414 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.992823360 0.264807020 0.035651820 C2 C 0.620047840 0.375406520 -0.050631530 C3 C 1.148749910 0.360633910 -0.216862760 C4 C 0.842820050 0.328258860 0.101629410 C5 C 0.752450430 0.354490020 0.077591650 C6 C 1.315467220 0.433681100 -0.179679820 C7 C 1.017405940 0.293867790 -0.149801150 C8 C 1.198834600 0.392323690 -0.307661470 C9 C 0.715263210 0.347953110 -0.024357970 C10 C 1.184253870 0.367123870 -0.114166370 C11 C 0.611020050 0.413115220 0.133151260 C12 C 0.769569480 0.314817690 -0.102231680 C13 C 0.984309860 0.188814550 0.000552180 C14 C 1.136182280 0.336851240 -0.028650160 C15 C 0.925708450 0.252066600 -0.153399270 C16 C 0.857785240 0.289187170 -0.078914710 C17 C 0.996119190 0.064115330 0.014695460 C18 C 0.894296910 0.296089150 0.023783670 C19 C 1.008359180 0.130982720 0.058900540 C20 C 1.053826360 0.300769740 -0.047063240 C21 C 0.946661430 -0.013790070 -0.134939290 C22 C 1.064421830 0.323446360 -0.233171490 C23 C 0.935945590 0.116547380 -0.145174250 C24 C 0.947848530 0.181851410 -0.102159520 C25 C 0.959878970 0.056455200 -0.087498600 C26 C 1.008563260 -0.060645010 0.030540200 C27 C 1.285173240 0.429382410 -0.280287210 C28 C 0.571156550 0.408540290 0.036792950 C29 C 0.974098290 -0.071643350 -0.067212760 N1 N 1.267255650 0.403752950 -0.098360760 N2 N 0.698853080 0.387138440 0.154058250 N3 N 1.019619250 0.004883960 0.071263390 H1 H 1.020959190 0.270150740 0.114900130 H2 H 1.292532420 0.408330730 -0.024813500 H3 H 0.870873220 0.333572560 0.180555670 H4 H 0.725603070 0.391761800 0.226950880 H5 H 0.738946650 0.310620680 -0.179930140 H6 H 1.164181090 0.342160680 0.050300730 H7 H 0.897617850 0.246736150 -0.232529700 H8 H 1.036388740 0.136323850 0.137833010 H9 H 1.038949020 0.319389480 -0.313155430 H10 H 0.908229850 0.108888190 -0.223623510 H11 H 1.045539450 0.010487490 0.144371590 H12 H 0.966190630 -0.124133730 -0.097215260 H13 H 0.501525410 0.429609040 0.022722450 H14 H 1.324896220 0.453629480 -0.342917190 H15 H 0.575781000 0.437529330 0.199046100 H16 H 1.379422960 0.460981770 -0.157834240 H17 H 1.029313490 -0.102960880 0.081984030 O1 O 1.169006740 0.387260650 -0.397780620 O2 O 0.915195850 -0.021558900 -0.223926090 O3 O 0.586398560 0.370237700 -0.139054480 #END data_TH1_02013 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 1/2-x,1/2+y,-z 4 -x,-y,+z _cell_length_a 10.7139 _cell_length_b 27.826 _cell_length_c 12.3785 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.984105870 0.755247030 0.941879120 C2 C 0.636344360 0.602152630 0.839565470 C3 C 0.726620160 0.873525050 0.974872690 C4 C 0.900407130 0.669606420 0.980170260 C5 C 0.814350760 0.633237100 0.952911580 C6 C 0.730225250 0.933172120 1.155766920 C7 C 0.811259650 0.805573800 0.878046710 C8 C 0.635138610 0.913625740 0.980856970 C9 C 0.727536430 0.640245650 0.869039810 C10 C 0.813434650 0.865610650 1.058335600 C11 C 0.731660960 0.554073880 0.983824900 C12 C 0.727693270 0.684137460 0.812568730 C13 C 1.046645970 0.765049830 0.833184370 C14 C 0.899772420 0.827477930 1.051803390 C15 C 0.824591940 0.769101720 0.786529610 C16 C 0.811611940 0.719675000 0.839064680 C17 C 1.215873170 0.776375850 0.708554580 C18 C 0.898308520 0.712173380 0.923458990 C19 C 1.173194590 0.766849750 0.814156220 C20 C 0.897952400 0.798023120 0.962421100 C21 C 1.174517000 0.794014570 0.512052360 C22 C 0.727065580 0.842811090 0.884558440 C23 C 1.001857780 0.781871720 0.645720290 C24 C 0.960033500 0.772581170 0.748738090 C25 C 1.130612800 0.783940290 0.623739000 C26 C 1.386764210 0.787603810 0.585142250 C27 C 0.644368520 0.942749060 1.078393430 C28 C 0.645819420 0.558500870 0.904118840 C29 C 1.309805360 0.795201610 0.500032730 N1 N 0.812768840 0.895894970 1.147115620 N2 N 0.813954460 0.590010060 1.008358410 N3 N 1.342526550 0.778438180 0.686682300 H1 H 1.050969490 0.749439930 1.007004350 H2 H 0.874970710 0.890166220 1.206740530 H3 H 0.967021420 0.663837470 1.045036520 H4 H 0.876149840 0.585074010 1.068345520 H5 H 0.659685650 0.688415200 0.748448010 H6 H 0.966390500 0.821679830 1.116653700 H7 H 0.757822530 0.774901280 0.721508730 H8 H 1.239770930 0.761066970 0.879045440 H9 H 0.659061270 0.849860720 0.821684300 H10 H 0.938637600 0.787857080 0.578686410 H11 H 1.403366340 0.773015020 0.747492720 H12 H 1.347674200 0.802373250 0.420660880 H13 H 0.581973210 0.529413890 0.886649860 H14 H 0.580318910 0.972511480 1.087601390 H15 H 0.740112200 0.521923980 1.032616280 H16 H 0.738486820 0.954404330 1.228760120 H17 H 1.487487390 0.788344220 0.577777050 O1 O 0.558689130 0.921108730 0.908940500 O2 O 1.101662970 0.800723470 0.437021630 O3 O 0.559894910 0.607578890 0.766722220 #END data_TH1_02014 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 58.139 _cell_length_b 11.8691 _cell_length_c 13.0985 _cell_angle_alpha 90.0 _cell_angle_beta 122.2582 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.162801640 0.671592510 0.558473860 C2 C 0.238668240 0.299713270 0.775503270 C3 C 0.186660200 0.868412240 0.876979950 C4 C 0.199228170 0.542929690 0.562254600 C5 C 0.217439620 0.452130480 0.617462460 C6 C 0.197969500 1.097824820 0.887249840 C7 C 0.173299030 0.693630860 0.765293020 C8 C 0.194764950 0.931024260 0.989688690 C9 C 0.219538010 0.395581700 0.716554770 C10 C 0.184690330 0.923126080 0.777267430 C11 C 0.251413590 0.329462060 0.626586130 C12 C 0.203186140 0.430911120 0.759975900 C13 C 0.135910400 0.618876510 0.528412330 C14 C 0.176982060 0.862923140 0.670833490 C15 C 0.166295810 0.568485450 0.741514650 C16 C 0.185401290 0.519517120 0.706209390 C17 C 0.088644360 0.569352930 0.405413600 C18 C 0.183491310 0.575577610 0.606754490 C19 C 0.111727140 0.622562610 0.418190560 C20 C 0.171396950 0.749593080 0.665807620 C21 C 0.066039100 0.456849190 0.491293380 C22 C 0.180824290 0.752526350 0.869098450 C23 C 0.115243880 0.510948630 0.615183960 C24 C 0.137793360 0.562839590 0.627822730 C25 C 0.090244160 0.513262450 0.503686400 C26 C 0.041279190 0.520701090 0.280612570 C27 C 0.200248930 1.050336060 0.986284210 C28 C 0.254420200 0.271537080 0.722082800 C29 C 0.041435980 0.465378180 0.371420980 N1 N 0.190446880 1.037175540 0.785292570 N2 N 0.233562170 0.417190720 0.574948640 N3 N 0.064014100 0.571500510 0.295801290 H1 H 0.161337870 0.714817700 0.481747460 H2 H 0.189023970 1.076154800 0.713836000 H3 H 0.197764390 0.586010580 0.485829780 H4 H 0.232028450 0.457778120 0.504039820 H5 H 0.205283840 0.385652340 0.836394360 H6 H 0.175521410 0.905943430 0.594385760 H7 H 0.167759050 0.525331110 0.818131230 H8 H 0.110275590 0.665631780 0.341785560 H9 H 0.182527490 0.712879760 0.947412180 H10 H 0.115805780 0.467089410 0.689074820 H11 H 0.062915750 0.611684400 0.225605700 H12 H 0.023109460 0.426044700 0.356565450 H13 H 0.268720390 0.202512480 0.760945310 H14 H 0.206247510 1.100580400 1.065595800 H15 H 0.262932220 0.309749170 0.585682440 H16 H 0.201959070 1.186302120 0.883041520 H17 H 0.023200480 0.527918700 0.190976460 O1 O 0.196605420 0.884831540 1.077608600 O2 O 0.067018260 0.407542910 0.575906900 O3 O 0.240800790 0.249355300 0.862014970 #END data_TH1_02015 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,1/2+y,1/2-z 4 1/2-x,-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,1/2-y,1/2+z 8 1/2+x,+y,1/2-z _cell_length_a 29.4759 _cell_length_b 11.2385 _cell_length_c 22.771 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.378488360 0.169156680 0.093285370 C2 C 0.464950470 0.631245920 0.111365390 C3 C 0.442830080 0.038663700 -0.064209060 C4 C 0.422532890 0.323342050 0.155694040 C5 C 0.443210750 0.436346680 0.158368730 C6 C 0.483442910 -0.185200140 -0.068011150 C7 C 0.401999430 0.188571730 -0.009583530 C8 C 0.464374250 -0.000588550 -0.119989900 C9 C 0.443254800 0.511882320 0.109065940 C10 C 0.442789180 -0.035034510 -0.014233730 C11 C 0.484159930 0.583809220 0.213573260 C12 C 0.422345010 0.473089070 0.056912720 C13 C 0.330665390 0.200547120 0.072584300 C14 C 0.422252400 0.003090270 0.038429530 C15 C 0.378108810 0.307074950 0.001537640 C16 C 0.402148520 0.362823950 0.054220930 C17 C 0.249197340 0.200037370 0.073181690 C18 C 0.402340660 0.287841090 0.104051830 C19 C 0.290723270 0.162803510 0.097821180 C20 C 0.402193390 0.113688380 0.040283400 C21 C 0.204908940 0.314494330 -0.002819340 C22 C 0.422058300 0.151211200 -0.060946900 C23 C 0.289870990 0.311737700 -0.001251360 C24 C 0.330432410 0.275481450 0.022735590 C25 C 0.248490820 0.274653860 0.023548050 C26 C 0.167618010 0.198274290 0.074592630 C27 C 0.484666160 -0.118751890 -0.117608680 C28 C 0.485394970 0.660703740 0.167800720 C29 C 0.164561080 0.269932240 0.026932530 N1 N 0.463258710 -0.145744550 -0.017576620 N2 N 0.463824010 0.474753940 0.209628090 N3 N 0.208421310 0.163675890 0.097488480 H1 H 0.378649370 0.111339940 0.131744880 H2 H 0.463189060 -0.198332260 0.018235090 H3 H 0.422686830 0.265722950 0.193991820 H4 H 0.463754540 0.420557760 0.244850810 H5 H 0.422961890 0.533317070 0.019737900 H6 H 0.422404660 -0.054469250 0.076749210 H7 H 0.377951370 0.364800820 -0.036865000 H8 H 0.290895560 0.105207390 0.136127250 H9 H 0.422663280 0.205818190 -0.100179890 H10 H 0.288174590 0.369146220 -0.039442620 H11 H 0.209006870 0.110285290 0.133001670 H12 H 0.131767110 0.295738790 0.009852450 H13 H 0.501749330 0.746368940 0.172299380 H14 H 0.500899940 -0.152461750 -0.156820700 H15 H 0.499154050 0.604133690 0.255827570 H16 H 0.498329970 -0.273160600 -0.065407110 H17 H 0.138026750 0.164301480 0.097273180 O1 O 0.464774970 0.062378920 -0.164032820 O2 O 0.203580080 0.379514820 -0.046098390 O3 O 0.465358840 0.698384430 0.068849780 #END data_TH1_02016 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,1/2+y,1/2-z 4 1/2-x,-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,1/2-y,1/2+z 8 1/2+x,+y,1/2-z _cell_length_a 21.4747 _cell_length_b 21.5619 _cell_length_c 15.0373 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.305307980 0.463490140 0.150033830 C2 C 0.438252380 0.404819700 0.475024750 C3 C 0.445454400 0.571751270 0.015339500 C4 C 0.342779740 0.381337850 0.263717700 C5 C 0.375510100 0.368926280 0.343031310 C6 C 0.479886440 0.546251690 -0.159612920 C7 C 0.382130890 0.547528180 0.143464950 C8 C 0.494097010 0.610988900 -0.026944970 C9 C 0.403620980 0.417343680 0.391296040 C10 C 0.417183030 0.522733670 -0.031465830 C11 C 0.411936600 0.295312070 0.451333910 C12 C 0.398642030 0.478475240 0.359303110 C13 C 0.258470030 0.512353630 0.180650080 C14 C 0.371099210 0.485829610 0.009286690 C15 C 0.356852630 0.553807900 0.237997050 C16 C 0.366717810 0.490675570 0.281904170 C17 C 0.158344800 0.560377710 0.198400310 C18 C 0.338699490 0.441628030 0.234076160 C19 C 0.195240720 0.511405270 0.165462620 C20 C 0.354106080 0.498447510 0.095715550 C21 C 0.147181020 0.661432800 0.281156340 C22 C 0.427099280 0.583500160 0.103581320 C23 C 0.250358850 0.609197730 0.260550150 C24 C 0.286442690 0.561441380 0.228448550 C25 C 0.185615740 0.609536910 0.246101670 C26 C 0.057619690 0.607668660 0.215373530 C27 C 0.508883430 0.594047280 -0.118367620 C28 C 0.440013100 0.339697740 0.500877890 C29 C 0.080892760 0.656292320 0.261710900 N1 N 0.435344260 0.511281760 -0.118295630 N2 N 0.380500710 0.308811630 0.374668240 N3 N 0.094619780 0.560839800 0.184276530 H1 H 0.283703200 0.425628820 0.113158010 H2 H 0.415052940 0.476185290 -0.151661690 H3 H 0.321254520 0.343638560 0.226964770 H4 H 0.360353580 0.274239050 0.340023940 H5 H 0.420802310 0.514705620 0.397984220 H6 H 0.349566560 0.448111870 -0.027418520 H7 H 0.378429130 0.591611130 0.274813620 H8 H 0.173735970 0.473687680 0.128723870 H9 H 0.449748060 0.621568700 0.137798240 H10 H 0.269929980 0.647711510 0.297505260 H11 H 0.075205150 0.525618270 0.150126690 H12 H 0.050405250 0.692631130 0.285427750 H13 H 0.464539090 0.327538290 0.561229950 H14 H 0.543945950 0.620847010 -0.152852130 H15 H 0.412739440 0.246702960 0.469481080 H16 H 0.490249950 0.532981350 -0.227492430 H17 H 0.008516100 0.603053770 0.200289930 O1 O 0.519308230 0.653927000 0.012759080 O2 O 0.170083880 0.704722440 0.322876630 O3 O 0.463099630 0.446394470 0.518041700 #END data_TH1_02017 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 +z,+x,+y 3 +y,+z,+x 4 -x,-y,-z 5 -z,-x,-y 6 -y,-z,-x _cell_length_a 21.4837 _cell_length_b 21.4837 _cell_length_c 21.4837 _cell_angle_alpha 116.1623 _cell_angle_beta 116.1623 _cell_angle_gamma 116.1623 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.644307230 0.391347280 0.151927160 C2 C 0.300858400 0.320736110 -0.098789660 C3 C 0.852159300 0.682892660 0.490609720 C4 C 0.432869600 0.256650990 -0.010180130 C5 C 0.351874290 0.242825500 -0.069060720 C6 C 0.915695620 0.689322710 0.640071610 C7 C 0.752316100 0.582059990 0.306154640 C8 C 0.923942280 0.786172950 0.606099470 C9 C 0.385503620 0.334302240 -0.037325630 C10 C 0.816716640 0.590062560 0.456825780 C11 C 0.157317610 0.122832290 -0.217847100 C12 C 0.501319320 0.440049970 0.054183230 C13 C 0.714186000 0.440381750 0.144865390 C14 C 0.748672170 0.492559270 0.347104670 C15 C 0.708670470 0.561775630 0.212277240 C16 C 0.580489300 0.453701320 0.111751350 C17 C 0.808276280 0.457332280 0.109224260 C18 C 0.545583490 0.361142500 0.079009920 C19 C 0.742936290 0.402379720 0.110937530 C20 C 0.717310690 0.489428230 0.273303540 C21 C 0.912604570 0.608258050 0.140191070 C22 C 0.818730550 0.677156590 0.413279650 C23 C 0.812949930 0.586512420 0.175912680 C24 C 0.749187160 0.532985460 0.177643490 C25 C 0.843675440 0.549641560 0.141653820 C26 C 0.901943400 0.472798140 0.073015840 C27 C 0.952646880 0.781432980 0.677883680 C28 C 0.183964740 0.207247010 -0.191688060 C29 C 0.938695550 0.561964350 0.103128540 N1 N 0.849744960 0.595952920 0.533111170 N2 N 0.237840380 0.138866280 -0.159131940 N3 N 0.838651350 0.421242670 0.075560300 H1 H 0.617326160 0.319905480 0.126631710 H2 H 0.824288840 0.529432790 0.508758590 H3 H 0.406030860 0.185512710 -0.035346300 H4 H 0.213968580 0.073530710 -0.181689320 H5 H 0.524456620 0.508775390 0.076516460 H6 H 0.721776600 0.421377360 0.321871180 H7 H 0.735610290 0.633111230 0.237539770 H8 H 0.716053750 0.331220660 0.085753790 H9 H 0.847418830 0.750024110 0.441880840 H10 H 0.841530980 0.657796950 0.200373840 H11 H 0.813230950 0.355177110 0.052392300 H12 H 0.988649750 0.600946810 0.100219740 H13 H 0.118304900 0.191892150 -0.239756560 H14 H 1.004722120 0.854017200 0.762987410 H15 H 0.070975880 0.037993280 -0.286560230 H16 H 0.936149050 0.684253320 0.692160370 H17 H 0.920477900 0.437248560 0.045265070 O1 O 0.955687090 0.867974940 0.637147900 O2 O 0.944320200 0.688908620 0.168186370 O3 O 0.328485450 0.399464640 -0.072392910 #END data_TH1_02018 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 +z,+x,+y 3 +y,+z,+x 4 -x,-y,-z 5 -z,-x,-y 6 -y,-z,-x _cell_length_a 17.2018 _cell_length_b 17.2018 _cell_length_c 17.2018 _cell_angle_alpha 107.7789 _cell_angle_beta 107.7789 _cell_angle_gamma 107.7789 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.470573320 0.725968960 0.330385790 C2 C 0.165783510 0.439577260 -0.007101540 C3 C 0.367963770 0.926568430 0.381426570 C4 C 0.353008780 0.556853890 0.235676720 C5 C 0.278955990 0.489092860 0.152589170 C6 C 0.369462610 1.009395900 0.549076080 C7 C 0.401658660 0.820013990 0.284819680 C8 C 0.331516920 0.995162030 0.394251840 C9 C 0.243848140 0.510462860 0.080828570 C10 C 0.402586970 0.903582150 0.452019980 C11 C 0.167719630 0.333180270 0.060587270 C12 C 0.283692120 0.600573150 0.093083500 C13 C 0.541271000 0.764239760 0.298979950 C14 C 0.436991870 0.838450330 0.439107260 C15 C 0.406947100 0.767237980 0.198811990 C16 C 0.355968850 0.666797050 0.174130850 C17 C 0.686866680 0.813429060 0.296959960 C18 C 0.390576260 0.644425910 0.245648440 C19 C 0.630135080 0.777197730 0.333755840 C20 C 0.436236810 0.797554750 0.356273990 C21 C 0.712522790 0.874310170 0.186415450 C22 C 0.368110270 0.883601990 0.297546900 C23 C 0.562216600 0.822028750 0.191659850 C24 C 0.506749060 0.786678460 0.227491890 C25 C 0.653338310 0.836057580 0.225761170 C26 C 0.833241210 0.862336290 0.296125760 C27 C 0.335224840 1.034574280 0.484062650 C28 C 0.130737710 0.349171720 -0.011061790 C29 C 0.805285470 0.885510310 0.227676230 N1 N 0.402350400 0.945977450 0.534490010 N2 N 0.239591570 0.400360700 0.140337530 N3 N 0.776571630 0.827318510 0.330387650 H1 H 0.497242280 0.708669740 0.385542310 H2 H 0.427158340 0.929427270 0.584907820 H3 H 0.379592150 0.539652300 0.290635130 H4 H 0.264818480 0.385223890 0.191777110 H5 H 0.255087240 0.614821240 0.036544080 H6 H 0.463562740 0.821197330 0.494027780 H7 H 0.380313440 0.784512060 0.143741180 H8 H 0.656679730 0.759964920 0.388700190 H9 H 0.340991880 0.902796830 0.244577840 H10 H 0.538475860 0.840145720 0.136842990 H11 H 0.800419310 0.811079820 0.381334900 H12 H 0.851762170 0.913069720 0.202045060 H13 H 0.073881860 0.294572220 -0.073262770 H14 H 0.309702610 1.084950560 0.497690670 H15 H 0.142616160 0.266480860 0.058907800 H16 H 0.372777620 1.037918910 0.616180960 H17 H 0.901875830 0.870164450 0.327618420 O1 O 0.301014680 1.016111630 0.333533410 O2 O 0.684572690 0.894495580 0.124341690 O3 O 0.134180330 0.456856820 -0.070469350 #END data_TH1_02019 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 -x,-y,-z 4 +x,-y,1/2+z _cell_length_a 14.1561 _cell_length_b 11.8102 _cell_length_c 34.983 _cell_angle_alpha 90.0 _cell_angle_beta 35.3062 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.269786100 0.446721190 0.225506960 C2 C 0.286083250 0.355580480 0.057270540 C3 C -0.040148430 0.742207010 0.328683120 C4 C 0.234546680 0.304776970 0.181316850 C5 C 0.239779020 0.285943170 0.139807110 C6 C -0.311237970 0.756714570 0.466223160 C7 C 0.192318220 0.636222810 0.228869500 C8 C -0.141564210 0.846631260 0.360956000 C9 C 0.280164090 0.374432950 0.101230260 C10 C -0.079294620 0.652289370 0.366377820 C11 C 0.209204040 0.159048940 0.096616500 C12 C 0.315342870 0.482261580 0.104622540 C13 C 0.439567570 0.495595160 0.177058550 C14 C 0.017752200 0.553667670 0.335250780 C15 C 0.344752480 0.611707760 0.154708420 C16 C 0.310289530 0.500800340 0.145110090 C17 C 0.699920610 0.514405690 0.122135150 C18 C 0.269570510 0.411200460 0.183590460 C19 C 0.547163720 0.459986740 0.169307780 C20 C 0.151660950 0.546545900 0.267303210 C21 C 0.902810470 0.661808470 0.033593840 C22 C 0.097463020 0.732416640 0.259334850 C23 C 0.629533480 0.638253020 0.092554750 C24 C 0.480384190 0.585242820 0.138573870 C25 C 0.742082550 0.603782170 0.083492330 C26 C 0.959956580 0.531783610 0.067776800 C27 C -0.280375590 0.846176510 0.432907400 C28 C 0.247129570 0.240391780 0.058281370 C29 C 1.008055310 0.618187030 0.029055050 N1 N -0.214796180 0.662167130 0.434614960 N2 N 0.205180590 0.179926120 0.136377650 N3 N 0.810921810 0.480673930 0.113112200 H1 H 0.238353050 0.377560600 0.255187650 H2 H -0.242578390 0.597725970 0.461489220 H3 H 0.203237680 0.235912270 0.210890780 H4 H 0.176304460 0.116734680 0.164026120 H5 H 0.345983240 0.548590130 0.074320170 H6 H -0.013510910 0.484756960 0.364794900 H7 H 0.376125010 0.680765690 0.125076510 H8 H 0.515811660 0.391099930 0.198883080 H9 H 0.124320560 0.803115330 0.231729580 H10 H 0.665658970 0.707307160 0.062042570 H11 H 0.780497370 0.416705070 0.140816610 H12 H 1.126764830 0.656890280 -0.006358490 H13 H 0.249271120 0.221222540 0.027346650 H14 H -0.358993750 0.919785970 0.459341290 H15 H 0.179952400 0.073014000 0.098012950 H16 H -0.413754040 0.754839210 0.519660130 H17 H 1.036453460 0.498244890 0.065108330 O1 O -0.109476820 0.925937900 0.328958220 O2 O 0.941827460 0.739919570 -0.000563340 O3 O 0.320981440 0.431644490 0.023270590 #END data_TH1_02020 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,+y,1/2-z 4 1/2-x,1/2-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,-y,1/2+z 8 1/2+x,1/2+y,1/2-z _cell_length_a 24.4632 _cell_length_b 10.9625 _cell_length_c 26.0287 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.364169230 0.205999500 0.695605250 C2 C 0.277492630 0.372524020 0.500440470 C3 C 0.430060890 -0.142045600 0.649290400 C4 C 0.357212340 0.375082960 0.626419460 C5 C 0.335338160 0.412289600 0.578813910 C6 C 0.536990340 -0.209092350 0.673204420 C7 C 0.357266320 0.006476290 0.653481260 C8 C 0.450064940 -0.263464830 0.632106750 C9 C 0.300805710 0.334282550 0.550683430 C10 C 0.464092570 -0.062189510 0.677036650 C11 C 0.326963890 0.564975160 0.512939150 C12 C 0.288351600 0.218342350 0.570722250 C13 C 0.312641650 0.171007940 0.725305390 C14 C 0.444691430 0.052726630 0.693145890 C15 C 0.300448830 0.060091060 0.644362400 C16 C 0.309665260 0.181872820 0.617177750 C17 C 0.249680030 0.168404140 0.796078790 C18 C 0.344288440 0.261098750 0.645041480 C19 C 0.299015770 0.209396480 0.774024390 C20 C 0.391863590 0.085801690 0.681322700 C21 C 0.162688260 0.045619790 0.791650850 C22 C 0.376271190 -0.105650400 0.637791680 C23 C 0.229863030 0.051820720 0.719072240 C24 C 0.278000070 0.091731230 0.697487080 C25 C 0.214817640 0.089449610 0.768789970 C26 C 0.187204720 0.167080650 0.867413960 C27 C 0.506408800 -0.290123160 0.646428510 C28 C 0.293530910 0.494459290 0.483984380 C29 C 0.151879310 0.091160990 0.843267440 N1 N 0.517008550 -0.098257040 0.688294090 N2 N 0.347532020 0.526321810 0.558990630 N3 N 0.234769250 0.205271870 0.845001330 H1 H 0.390882570 0.267161780 0.717084800 H2 H 0.541287970 -0.040973780 0.708152050 H3 H 0.383823840 0.435975290 0.647826340 H4 H 0.372252020 0.581986030 0.579182360 H5 H 0.261654310 0.160446230 0.548133360 H6 H 0.471285330 0.113679000 0.714541880 H7 H 0.273779420 -0.000982110 0.622913170 H8 H 0.325635220 0.270312540 0.795410600 H9 H 0.351103910 -0.169204710 0.616380030 H10 H 0.202144910 -0.008985330 0.699074270 H11 H 0.259776340 0.261767390 0.864457910 H12 H 0.114569600 0.062563990 0.862027200 H13 H 0.277921720 0.527640810 0.447706610 H14 H 0.523395360 -0.377101710 0.635037130 H15 H 0.339317440 0.655782830 0.501350840 H16 H 0.578913180 -0.227282370 0.684188490 H17 H 0.179871360 0.201849640 0.905752690 O1 O 0.421029870 -0.334367540 0.607866970 O2 O 0.131750540 -0.023269890 0.768484430 O3 O 0.247321320 0.305819980 0.475328170 #END data_TH1_02021 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,-z _cell_length_a 22.665 _cell_length_b 10.8558 _cell_length_c 9.864 _cell_angle_alpha 90.0 _cell_angle_beta 41.8678 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.249757100 0.468496600 0.553366980 C2 C 0.409900940 0.302993960 0.781527370 C3 C 0.380120070 0.819570900 0.285506450 C4 C 0.331793880 0.298416780 0.547436990 C5 C 0.370079340 0.261501470 0.605762720 C6 C 0.463152640 0.885819260 -0.098086270 C7 C 0.297038480 0.670411570 0.557202840 C8 C 0.423748130 0.942090530 0.202575630 C9 C 0.369735780 0.340915220 0.719140890 C10 C 0.380426230 0.738299090 0.173807270 C11 C 0.446329740 0.107969250 0.606507440 C12 C 0.330595100 0.457970790 0.773702770 C13 C 0.156427340 0.504187150 0.757303040 C14 C 0.338835010 0.622348270 0.253951280 C15 C 0.248264330 0.617014470 0.762876720 C16 C 0.293200460 0.494158010 0.716903120 C17 C -0.002267240 0.506961810 1.023223140 C18 C 0.293985230 0.413514590 0.603072960 C19 C 0.078827410 0.465173180 0.831058930 C20 C 0.297824460 0.589668210 0.443458400 C21 C -0.089165000 0.632009090 1.341042370 C22 C 0.337662620 0.783546700 0.478742450 C23 C 0.076353610 0.625567730 1.058749920 C24 C 0.155564180 0.584881670 0.871222330 C25 C -0.004051200 0.587329130 1.138211520 C26 C -0.161171410 0.508433150 1.287626770 C27 C 0.465267760 0.968228680 0.001338480 C28 C 0.448220340 0.179812330 0.715496760 C29 C -0.167517660 0.585714920 1.405842800 N1 N 0.422264700 0.774004680 -0.016317960 N2 N 0.408664820 0.146373850 0.552248350 N3 N -0.081498940 0.469496940 1.101803660 H1 H 0.250386620 0.406240470 0.465533300 H2 H 0.422401670 0.715707800 -0.095975740 H3 H 0.332409100 0.236435050 0.459942250 H4 H 0.408840230 0.089703920 0.471111360 H5 H 0.331416620 0.516937850 0.860975060 H6 H 0.339445520 0.560306220 0.166516810 H7 H 0.247642330 0.679179820 0.850563510 H8 H 0.079477820 0.403167600 0.743525310 H9 H 0.338594140 0.848199600 0.560886330 H10 H 0.072735540 0.687463470 1.150998040 H11 H -0.080066570 0.411990380 1.019264310 H12 H -0.231540050 0.614873080 1.552174890 H13 H 0.478522520 0.146793010 0.756071820 H14 H 0.498163360 1.055956600 -0.067431960 H15 H 0.474440210 0.016223000 0.556139840 H16 H 0.493620070 0.903603330 -0.247648320 H17 H -0.218628490 0.473087480 1.333201330 O1 O 0.424222790 1.014233070 0.297582900 O2 O -0.092108260 0.702132180 1.443595020 O3 O 0.410291700 0.370917270 0.880343940 #END data_TH1_02022 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 3/4-y,1/4+x,1/4+z 3 -x,1/2-y,+z 4 1/4+y,1/4-x,1/4+z 5 1/2+x,1/2+y,1/2+z 6 1/4-y,3/4+x,3/4+z 7 1/2-x,-y,1/2+z 8 3/4+y,3/4-x,3/4+z 9 -x,-y,-z 10 1/4+y,3/4-x,3/4-z 11 +x,1/2+y,-z 12 3/4-y,3/4+x,3/4-z 13 1/2-x,1/2-y,1/2-z 14 3/4+y,1/4-x,1/4-z 15 1/2+x,+y,1/2-z 16 1/4-y,1/4+x,1/4-z _cell_length_a 27.1983 _cell_length_b 27.1983 _cell_length_c 20.2805 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.428453880 0.024360390 0.232068300 C2 C 0.525736980 -0.111346560 0.409916650 C3 C 0.363360220 0.123257370 0.373605590 C4 C 0.507418490 -0.022102190 0.266868350 C5 C 0.529771160 -0.055251060 0.311125980 C6 C 0.375385000 0.224769830 0.363694250 C7 C 0.379494430 0.041959630 0.330838960 C8 C 0.339868680 0.155151080 0.424144270 C9 C 0.502562940 -0.076341540 0.362943630 C10 C 0.391109790 0.143573550 0.321748160 C11 C 0.601617390 -0.099579090 0.346392520 C12 C 0.452624550 -0.063889370 0.370052950 C13 C 0.384552920 -0.005518630 0.207533770 C14 C 0.413217280 0.112979940 0.274090730 C15 C 0.377354190 -0.014109460 0.327437900 C16 C 0.430747660 -0.031541430 0.326906000 C17 C 0.329634950 -0.041419230 0.128299690 C18 C 0.458487500 -0.010625540 0.275077000 C19 C 0.371450690 -0.012707640 0.142659240 C20 C 0.407264480 0.062834370 0.279009660 C21 C 0.257483760 -0.092799200 0.164869290 C22 C 0.357941970 0.071876480 0.377307160 C23 C 0.315971520 -0.054446180 0.245216580 C24 C 0.356771090 -0.026432070 0.259324510 C25 C 0.301651340 -0.062454210 0.179409810 C26 C 0.275090530 -0.077018120 0.048102160 C27 C 0.348256290 0.207612290 0.414753780 C28 C 0.577563180 -0.121141710 0.397219050 C29 C 0.246606420 -0.098271010 0.094884270 N1 N 0.396378570 0.194150650 0.318235860 N2 N 0.578911910 -0.067565940 0.304262750 N3 N 0.315450600 -0.049359150 0.063586390 H1 H 0.449875370 0.040488470 0.192091660 H2 H 0.416249270 0.208608240 0.281088200 H3 H 0.528742880 -0.006027870 0.227043130 H4 H 0.598310550 -0.052429190 0.267152920 H5 H 0.432696630 -0.080747930 0.410445110 H6 H 0.434558080 0.129028330 0.234262430 H7 H 0.355966330 -0.030210230 0.367357390 H8 H 0.392794220 0.003365090 0.102851290 H9 H 0.336355940 0.057385770 0.417819320 H10 H 0.293656710 -0.071139040 0.283428910 H11 H 0.335527250 -0.034272380 0.027093620 H12 H 0.214900190 -0.119943890 0.081057260 H13 H 0.596555300 -0.146316780 0.429706250 H14 H 0.332123740 0.232782490 0.449917620 H15 H 0.640107120 -0.106409200 0.336182590 H16 H 0.382014510 0.263608930 0.355914780 H17 H 0.267590020 -0.080672920 -0.004122330 O1 O 0.315544690 0.138142950 0.469739560 O2 O 0.232596810 -0.111440190 0.208737290 O3 O 0.502642620 -0.130112260 0.455421720 #END data_TH1_02023 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 -x,-y,-z 4 +x,-y,1/2+z _cell_length_a 23.4133 _cell_length_b 10.806 _cell_length_c 15.7976 _cell_angle_alpha 90.0 _cell_angle_beta 62.6457 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.283068110 0.612471150 0.075555910 C2 C 0.174870810 0.864929750 -0.141731290 C3 C 0.471811350 0.777994910 -0.048742490 C4 C 0.190307480 0.740022440 0.072732190 C5 C 0.165603380 0.800431040 0.017435390 C6 C 0.522395240 0.880737150 0.064330870 C7 C 0.384524520 0.673779550 -0.060665180 C8 C 0.537206800 0.833471930 -0.096429380 C9 C 0.200436820 0.801536880 -0.082672920 C10 C 0.435924540 0.776984570 0.051233780 C11 C 0.081394050 0.919067480 0.009194680 C12 C 0.260409160 0.741429610 -0.127014770 C13 C 0.295903600 0.482516350 0.032702560 C14 C 0.373961330 0.724109270 0.095694540 C15 C 0.348405520 0.613178390 -0.109363520 C16 C 0.284596780 0.682428430 -0.073159710 C17 C 0.292239580 0.260450540 0.032017780 C18 C 0.249124760 0.682003480 0.027314580 C19 C 0.276338950 0.373168570 0.082638260 C20 C 0.348995890 0.673364290 0.039801520 C21 C 0.344615070 0.141178080 -0.122183440 C22 C 0.444995050 0.725422570 -0.103935570 C23 C 0.346874520 0.372726490 -0.117056260 C24 C 0.331401930 0.482827710 -0.067769140 C25 C 0.327565250 0.259467130 -0.068033130 C26 C 0.287997880 0.038064850 0.032986190 C27 C 0.559406410 0.884729410 -0.031369880 C28 C 0.112414780 0.923586010 -0.087255080 C29 C 0.321824980 0.030637500 -0.063140050 N1 N 0.462440530 0.828794600 0.105361700 N2 N 0.106605050 0.859686460 0.060872890 N3 N 0.273308310 0.148846720 0.080070060 H1 H 0.255680140 0.612179780 0.153073530 H2 H 0.436677840 0.827968460 0.176885910 H3 H 0.163043610 0.739713280 0.149947460 H4 H 0.081764840 0.858784690 0.132512420 H5 H 0.286036410 0.743968940 -0.204194850 H6 H 0.346663170 0.723798330 0.172905580 H7 H 0.375754200 0.613478220 -0.186763640 H8 H 0.249062750 0.372910490 0.159852100 H9 H 0.473845460 0.727663580 -0.180712730 H10 H 0.374012830 0.368827350 -0.194062410 H11 H 0.248036080 0.149768450 0.151659830 H12 H 0.332692590 -0.058424460 -0.098311030 H13 H 0.091204450 0.971314100 -0.126119390 H14 H 0.606653040 0.926482160 -0.061675120 H15 H 0.034968910 0.962070630 0.050879780 H16 H 0.538067790 0.918326350 0.113779480 H17 H 0.270670140 -0.043022230 0.078021610 O1 O 0.569247530 0.835287030 -0.183495010 O2 O 0.375398980 0.138376160 -0.209417180 O3 O 0.204519700 0.866963000 -0.229095880 #END data_TH1_02024 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 3/4-y,1/4+x,1/4+z 3 -x,1/2-y,+z 4 1/4+y,1/4-x,1/4+z 5 1/2+x,1/2+y,1/2+z 6 1/4-y,3/4+x,3/4+z 7 1/2-x,-y,1/2+z 8 3/4+y,3/4-x,3/4+z 9 -x,-y,-z 10 1/4+y,3/4-x,3/4-z 11 +x,1/2+y,-z 12 3/4-y,3/4+x,3/4-z 13 1/2-x,1/2-y,1/2-z 14 3/4+y,1/4-x,1/4-z 15 1/2+x,+y,1/2-z 16 1/4-y,1/4+x,1/4-z _cell_length_a 26.5987 _cell_length_b 26.5987 _cell_length_c 17.7026 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.299446380 0.388850540 0.365445360 C2 C 0.201636460 0.580242670 0.420488960 C3 C 0.178689730 0.309853990 0.254213640 C4 C 0.300648440 0.485976480 0.355250700 C5 C 0.275678560 0.531753160 0.369591020 C6 C 0.193472440 0.260671790 0.116952880 C7 C 0.212179670 0.359670530 0.356593270 C8 C 0.135367090 0.283361430 0.219080250 C9 C 0.228325240 0.532202320 0.405069890 C10 C 0.226234930 0.310268810 0.219318550 C11 C 0.274122790 0.622015760 0.362067610 C12 C 0.206145470 0.486255790 0.426106560 C13 C 0.300586040 0.365000650 0.443928950 C14 C 0.267054280 0.335505110 0.253149160 C15 C 0.211946210 0.388654280 0.431092840 C16 C 0.230459900 0.441541610 0.412152500 C17 C 0.336806370 0.324351370 0.552137600 C18 C 0.278001860 0.441618370 0.376487870 C19 C 0.342178070 0.345073750 0.479272000 C20 C 0.259731020 0.359794750 0.320958100 C21 C 0.283566420 0.302247540 0.665154730 C22 C 0.172383030 0.335018130 0.323492950 C23 C 0.247885340 0.344641960 0.550751560 C24 C 0.253056840 0.364880650 0.479632420 C25 C 0.289689390 0.323996060 0.588321050 C26 C 0.373857640 0.283637260 0.659905490 C27 C 0.146824100 0.258825680 0.147505720 C28 C 0.228569070 0.625079180 0.395947370 C29 C 0.329655400 0.282108420 0.697820650 N1 N 0.232326240 0.285472970 0.151140990 N2 N 0.297407100 0.577027580 0.348936890 N3 N 0.377877760 0.304002260 0.589245550 H1 H 0.336125030 0.388932820 0.337923050 H2 H 0.266378960 0.285817710 0.126272920 H3 H 0.337182830 0.486041460 0.327835620 H4 H 0.331290370 0.576617360 0.323553920 H5 H 0.169668350 0.487877540 0.453305210 H6 H 0.303595740 0.335597240 0.225755370 H7 H 0.175321200 0.388572150 0.458568010 H8 H 0.378706740 0.345158630 0.451839860 H9 H 0.135319360 0.333995340 0.348908820 H10 H 0.212136830 0.343789880 0.580126180 H11 H 0.411555500 0.304295930 0.563248720 H12 H 0.327689340 0.265736750 0.753667160 H13 H 0.211117640 0.661245600 0.405548950 H14 H 0.116857410 0.238895350 0.119069880 H15 H 0.294698150 0.654904990 0.343462140 H16 H 0.202693950 0.242676710 0.063840730 H17 H 0.408481210 0.268868010 0.683252830 O1 O 0.093618690 0.282578200 0.248605920 O2 O 0.242801030 0.301568090 0.697638760 O3 O 0.160323870 0.581421240 0.451339120 #END data_TH1_02025 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,1/2+z 3 1/2-x,+y,1/2+z 4 1/2+x,-y,+z _cell_length_a 17.2793 _cell_length_b 11.7641 _cell_length_c 14.4884 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.530391590 0.092978910 0.469821710 C2 C 0.423801530 -0.318476040 0.649966150 C3 C 0.569680220 0.304362120 0.708560380 C4 C 0.540919230 -0.125026310 0.491341200 C5 C 0.513428620 -0.223151330 0.536597520 C6 C 0.709006310 0.419711030 0.733736020 C7 C 0.490449150 0.178769630 0.616559370 C8 C 0.579216530 0.375760870 0.792486980 C9 C 0.453273140 -0.215585970 0.601809110 C10 C 0.629385120 0.294776790 0.642936710 C11 C 0.519866290 -0.425264240 0.560294910 C12 C 0.420817760 -0.108543980 0.621340380 C13 C 0.455980730 0.141693000 0.428867320 C14 C 0.619705010 0.226843450 0.563595520 C15 C 0.419149000 0.109259910 0.590079820 C16 C 0.447577180 -0.012682530 0.577240360 C17 C 0.372582280 0.218505730 0.311869600 C18 C 0.508015400 -0.021461670 0.511892230 C19 C 0.445228680 0.175022100 0.338663670 C20 C 0.550864460 0.169879970 0.551191690 C21 C 0.235026690 0.273509510 0.348760520 C22 C 0.499998810 0.245116620 0.693954420 C23 C 0.324646780 0.193018680 0.467892160 C24 C 0.395512400 0.150564160 0.494168240 C25 C 0.311883390 0.227784540 0.376212370 C26 C 0.290065570 0.295302950 0.193636890 C27 C 0.653947040 0.432568620 0.799449740 C28 C 0.462239800 -0.423886710 0.623655600 C29 C 0.229325630 0.306460380 0.252027920 N1 N 0.697894570 0.353177750 0.657500070 N2 N 0.545267470 -0.328603370 0.517535160 N3 N 0.359854290 0.252796870 0.221697710 H1 H 0.577026460 0.086154370 0.419413190 H2 H 0.740537430 0.346198110 0.610454180 H3 H 0.587371640 -0.131785770 0.441128060 H4 H 0.588307630 -0.333817190 0.470854440 H5 H 0.374606020 -0.105576340 0.671882520 H6 H 0.666141000 0.220020110 0.513366390 H7 H 0.372588910 0.116074810 0.640417670 H8 H 0.491694250 0.168220190 0.288471630 H9 H 0.455162700 0.254266800 0.745754750 H10 H 0.276756110 0.201254470 0.515755250 H11 H 0.403368120 0.246083340 0.175773950 H12 H 0.174838700 0.340402860 0.227732910 H13 H 0.443433940 -0.501822460 0.656290240 H14 H 0.664492410 0.485808710 0.858994490 H15 H 0.549092900 -0.502735840 0.539863790 H16 H 0.764859550 0.461227090 0.737718710 H17 H 0.286922840 0.319318180 0.121560420 O1 O 0.527856110 0.385185350 0.850514820 O2 O 0.181383660 0.282304160 0.403841080 O3 O 0.371419090 -0.313638220 0.707058620 #END data_TH1_02026 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,-y,1/2-z 3 -x,1/2+y,1/2-z 4 1/2-x,1/2-y,+z 5 -x,-y,-z 6 1/2-x,+y,1/2+z 7 +x,1/2-y,1/2+z 8 1/2+x,1/2+y,-z _cell_length_a 15.6061 _cell_length_b 21.6211 _cell_length_c 21.0813 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.437554720 0.359097100 0.841259430 C2 C 0.344340810 0.558352290 1.012012660 C3 C 0.193185110 0.326956000 0.751478920 C4 C 0.467256650 0.468829530 0.885347690 C5 C 0.442573560 0.516222300 0.927502460 C6 C 0.177215410 0.322391560 0.619864240 C7 C 0.282713010 0.339905710 0.843990750 C8 C 0.106962370 0.315679420 0.723772660 C9 C 0.370976580 0.508700390 0.967363170 C10 C 0.265470860 0.335185080 0.712455590 C11 C 0.466117950 0.617767410 0.970673520 C12 C 0.324191920 0.453125320 0.964605020 C13 C 0.446707930 0.303903240 0.885989880 C14 C 0.346929870 0.345841030 0.739243460 C15 C 0.304960500 0.344044150 0.914431470 C16 C 0.348186500 0.406821000 0.923489630 C17 C 0.514258060 0.215585690 0.933639340 C18 C 0.420221300 0.414965710 0.883719620 C19 C 0.515959760 0.264584000 0.889519870 C20 C 0.354783270 0.348090320 0.804265140 C21 C 0.440415430 0.155393670 1.020229010 C22 C 0.203258500 0.329507250 0.817761740 C23 C 0.373141520 0.247849760 0.968796450 C24 C 0.374688230 0.295695560 0.925761750 C25 C 0.442937220 0.206899060 0.973521510 C26 C 0.583080870 0.127270700 0.980692820 C27 C 0.105172210 0.314107890 0.654668300 C28 C 0.397997440 0.613498350 1.010241790 C29 C 0.516543080 0.116347620 1.020392750 N1 N 0.255357680 0.332651970 0.647242580 N2 N 0.488478050 0.570970440 0.930311480 N3 N 0.582847170 0.175208850 0.938391840 H1 H 0.493135360 0.365408550 0.810583990 H2 H 0.307167590 0.338551820 0.619410500 H3 H 0.522613300 0.475097960 0.854783060 H4 H 0.539682290 0.576254280 0.901744670 H5 H 0.269403950 0.448773180 0.995895910 H6 H 0.402310420 0.352130480 0.708707040 H7 H 0.249459870 0.337744530 0.945056990 H8 H 0.571309870 0.270881110 0.858954960 H9 H 0.146364330 0.322988860 0.846492340 H10 H 0.319207500 0.239912270 1.000159650 H11 H 0.633812340 0.181510690 0.909807830 H12 H 0.518646650 0.078027280 1.053332950 H13 H 0.381940420 0.651335110 1.041625390 H14 H 0.044276170 0.306082890 0.631600440 H15 H 0.506720160 0.658353820 0.968696800 H16 H 0.177141820 0.321379130 0.568493330 H17 H 0.640159300 0.098772050 0.980130010 O1 O 0.043155620 0.308408230 0.756992900 O2 O 0.378813840 0.147035980 1.055403800 O3 O 0.282097990 0.552687280 1.047133440 #END data_TH1_02027 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,+z 3 1/4-x,1/4+y,1/4+z 4 1/4+x,1/4-y,1/4+z 5 +x,1/2+y,1/2+z 6 -x,1/2-y,1/2+z 7 1/4-x,3/4+y,3/4+z 8 1/4+x,3/4-y,3/4+z 9 1/2+x,+y,1/2+z 10 1/2-x,-y,1/2+z 11 3/4-x,1/4+y,3/4+z 12 3/4+x,1/4-y,3/4+z 13 1/2+x,1/2+y,+z 14 1/2-x,1/2-y,+z 15 3/4-x,3/4+y,1/4+z 16 3/4+x,3/4-y,1/4+z _cell_length_a 22.7548 _cell_length_b 25.8443 _cell_length_c 22.0178 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.341464740 0.145621940 0.394299320 C2 C 0.212321810 0.192192280 0.614701910 C3 C 0.407869340 -0.005778070 0.440070110 C4 C 0.244880440 0.175281810 0.445882570 C5 C 0.214952070 0.186229870 0.500464320 C6 C 0.394049440 -0.089662770 0.361780760 C7 C 0.392145500 0.084769300 0.461840350 C8 C 0.431885170 -0.056859640 0.458782280 C9 C 0.243431820 0.180756710 0.556845480 C10 C 0.378749960 0.000418100 0.384143060 C11 C 0.126803340 0.213447920 0.551557050 C12 C 0.302323010 0.164166980 0.558063470 C13 C 0.395702470 0.180128270 0.399904470 C14 C 0.356157930 0.049038510 0.366857290 C15 C 0.395099050 0.135191750 0.497918830 C16 C 0.331601650 0.153462130 0.504837630 C17 C 0.467271170 0.243085240 0.368862740 C18 C 0.302490150 0.159120750 0.448521460 C19 C 0.416300150 0.213910720 0.356476300 C20 C 0.362998170 0.090465630 0.405549570 C21 C 0.550518170 0.268389790 0.438307320 C22 C 0.414169550 0.037286500 0.478635000 C23 C 0.474606740 0.202989990 0.468204760 C24 C 0.424866880 0.174481930 0.456193420 C25 C 0.496728420 0.237830310 0.424733310 C26 C 0.538468190 0.306216190 0.336846280 C27 C 0.422482550 -0.098243580 0.414876840 C28 C 0.151604420 0.208982960 0.607231880 C29 C 0.568853990 0.303005550 0.389607500 N1 N 0.372615280 -0.042033220 0.346287320 N2 N 0.156991510 0.202550950 0.499409200 N3 N 0.489147040 0.277398180 0.326167100 H1 H 0.318980460 0.149991990 0.350862680 H2 H 0.351765010 -0.037511270 0.306290800 H3 H 0.222500290 0.179628070 0.402606810 H4 H 0.136698760 0.206437610 0.459016370 H5 H 0.322998700 0.160333570 0.602188760 H6 H 0.333758570 0.053409620 0.323595550 H7 H 0.417547600 0.130824380 0.541290190 H8 H 0.393895920 0.218251850 0.313213140 H9 H 0.436804510 0.031242680 0.521370610 H10 H 0.498291590 0.199833720 0.510760470 H11 H 0.467999680 0.281095960 0.286220480 H12 H 0.607727320 0.326318140 0.396689950 H13 H 0.126560400 0.217891170 0.647650990 H14 H 0.438931720 -0.136380660 0.425832940 H15 H 0.081769080 0.225867660 0.545109170 H16 H 0.386651800 -0.119919680 0.328608080 H17 H 0.551415660 0.331704650 0.300157670 O1 O 0.457397100 -0.063051530 0.507362560 O2 O 0.576837200 0.264347370 0.486739390 O3 O 0.236380900 0.187641530 0.664312920 #END data_TH1_02028 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 24.9535 _cell_length_b 25.431 _cell_length_c 12.5887 _cell_angle_alpha 90.0 _cell_angle_beta 68.2471 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.358664610 0.399938810 0.985748600 C2 C 0.577721590 0.412791290 1.045983700 C3 C 0.244182570 0.449286860 1.320974830 C4 C 0.464098320 0.433557740 0.914201410 C5 C 0.516668090 0.435796340 0.931775030 C6 C 0.162656770 0.528322140 1.349070110 C7 C 0.321234750 0.395267730 1.195224880 C8 C 0.206118210 0.464296440 1.439063590 C9 C 0.522496320 0.410704400 1.026569780 C10 C 0.239435260 0.474230460 1.225038650 C11 C 0.614941870 0.465651050 0.870661930 C12 C 0.475057310 0.383277840 1.103823910 C13 C 0.348157040 0.340722760 0.987022730 C14 C 0.275750590 0.459675520 1.113446740 C15 C 0.368316840 0.353231210 1.161643770 C16 C 0.423715540 0.381053090 1.086811230 C17 C 0.326414130 0.257965080 0.920316090 C18 C 0.418438910 0.406420100 0.991262190 C19 C 0.334846270 0.312741390 0.906413290 C20 C 0.316016900 0.420628290 1.099616030 C21 C 0.322707870 0.174441020 1.030635370 C22 C 0.285752090 0.409523420 1.304076510 C23 C 0.345152530 0.261853270 1.095995420 C24 C 0.353394170 0.315318150 1.082569230 C25 C 0.331503670 0.232185690 1.015068640 C26 C 0.304542610 0.175510000 0.851955870 C27 C 0.164979370 0.505925820 1.444886180 C28 C 0.623408860 0.442405470 0.959981040 C29 C 0.308795660 0.148331220 0.941026660 N1 N 0.198487100 0.513349340 1.241937620 N2 N 0.563423380 0.462767730 0.855909180 N3 N 0.312972230 0.228667370 0.840820750 H1 H 0.354617780 0.419520540 0.912016870 H2 H 0.195164790 0.531143990 1.173170060 H3 H 0.460048410 0.453058450 0.840772230 H4 H 0.559155490 0.480695160 0.788143640 H5 H 0.480931660 0.364388480 1.175939600 H6 H 0.271735290 0.479169620 1.039978970 H7 H 0.372356400 0.333682750 1.235268880 H8 H 0.330814710 0.332258870 0.832984800 H9 H 0.288318760 0.391085380 1.379683640 H10 H 0.348757290 0.240843710 1.167975760 H11 H 0.309351270 0.247194570 0.773089000 H12 H 0.301874560 0.106277780 0.947437350 H13 H 0.664681390 0.445401470 0.969296600 H14 H 0.136040360 0.518641010 1.528458100 H15 H 0.648365060 0.487803340 0.805928180 H16 H 0.132391580 0.559292970 1.351696780 H17 H 0.294248920 0.156794950 0.784584230 O1 O 0.209598320 0.443027080 1.523802320 O2 O 0.326937420 0.151243430 1.112680720 O3 O 0.583655860 0.391185830 1.128130570 #END data_TH1_02029 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 1/2-x,1/2+y,-z 4 -x,-y,+z _cell_length_a 10.095 _cell_length_b 25.6673 _cell_length_c 11.0317 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.880805900 0.728453890 0.540881920 C2 C 1.243493130 0.599167030 0.265691040 C3 C 1.152973440 0.794691500 0.799975990 C4 C 0.975440580 0.699875350 0.333045240 C5 C 1.064963670 0.667809150 0.269337250 C6 C 1.164538650 0.901795330 0.840440420 C7 C 1.056218380 0.721696960 0.693886390 C8 C 1.249184290 0.814815650 0.890673170 C9 C 1.148695900 0.633175620 0.331897910 C10 C 1.069228390 0.828698650 0.735596810 C11 C 1.157647970 0.639336590 0.079754060 C12 C 1.141935810 0.630949590 0.459204910 C13 C 0.804082510 0.688579460 0.615978150 C14 C 0.978351900 0.809185260 0.649811510 C15 C 1.034511360 0.664774440 0.658658280 C16 C 1.054626400 0.662218420 0.521534840 C17 C 0.612925490 0.645492860 0.698046880 C18 C 0.971082250 0.696826100 0.457606540 C19 C 0.668333450 0.684711840 0.624298330 C20 C 0.972677810 0.756271550 0.629858590 C21 C 0.637612980 0.569262750 0.840320040 C22 C 1.144850370 0.740811990 0.777583940 C23 C 0.833278710 0.615711090 0.751926400 C24 C 0.887531870 0.653966640 0.679996060 C25 C 0.694908400 0.610774750 0.762270050 C26 C 0.420125790 0.602921560 0.779198210 C27 C 1.247797950 0.871243620 0.905372080 C28 C 1.240818550 0.605220690 0.134350550 C29 C 0.493296240 0.568315070 0.843287060 N1 N 1.077452000 0.881702740 0.757824680 N2 N 1.071861310 0.669922880 0.144055690 N3 N 0.476789350 0.640544130 0.708411670 H1 H 0.816377700 0.755149740 0.491510590 H2 H 1.017434430 0.905964590 0.711657490 H3 H 0.911250620 0.726473000 0.283903290 H4 H 1.011862090 0.694734570 0.099477910 H5 H 1.207713240 0.603889670 0.504684630 H6 H 0.914157250 0.835761650 0.600612280 H7 H 1.098849960 0.638121890 0.707955020 H8 H 0.604186220 0.711311380 0.575115210 H9 H 1.210662570 0.715666960 0.828630550 H10 H 0.893666420 0.588385730 0.802519730 H11 H 0.418316220 0.665428530 0.662378740 H12 H 0.445523060 0.538997130 0.898492610 H13 H 1.307557330 0.581557530 0.080957100 H14 H 1.315584430 0.888317610 0.970070590 H15 H 1.154237620 0.644367000 -0.017684130 H16 H 1.162084450 0.943779560 0.850121590 H17 H 0.312834630 0.602820840 0.780272440 O1 O 1.323065490 0.785800320 0.947703230 O2 O 0.707417860 0.538626760 0.897060940 O3 O 1.317345720 0.568730160 0.318591340 #END data_TH1_02030 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,+y,1/2-z 4 1/2-x,1/2-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,-y,1/2+z 8 1/2+x,1/2+y,1/2-z _cell_length_a 11.3783 _cell_length_b 22.5699 _cell_length_c 28.626 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.677207240 0.401664760 0.622180110 C2 C 0.502071990 0.619015910 0.539528810 C3 C 0.785555340 0.467769610 0.756857550 C4 C 0.510380890 0.457758020 0.579372330 C5 C 0.470902080 0.511423370 0.559634000 C6 C 0.714526530 0.412959600 0.839426930 C7 C 0.782883810 0.471588940 0.672541300 C8 C 0.826274530 0.492955110 0.802047800 C9 C 0.542754160 0.562180090 0.560238020 C10 C 0.712758170 0.417380570 0.755491010 C11 C 0.319908610 0.566398710 0.519921800 C12 C 0.654815810 0.558688020 0.580853520 C13 C 0.793632820 0.392245180 0.596662380 C14 C 0.674684970 0.393870070 0.712438890 C15 C 0.811710570 0.494846880 0.623752570 C16 C 0.693491150 0.506348900 0.600136660 C17 C 0.939659470 0.339653040 0.552517030 C18 C 0.620462560 0.455702180 0.599294910 C19 C 0.828844610 0.341061430 0.574534750 C20 C 0.709801610 0.420963360 0.671659300 C21 C 1.130369070 0.388783000 0.529997510 C22 C 0.819962380 0.494472460 0.714593030 C23 C 0.974884000 0.441401650 0.575992320 C24 C 0.866759910 0.442856140 0.597502270 C25 C 1.013326830 0.389744010 0.553095360 C26 C 1.084699750 0.286150080 0.508303770 C27 C 0.784543380 0.461256180 0.843187400 C28 C 0.384561360 0.616780960 0.519343230 C29 C 1.159726610 0.332730540 0.507571380 N1 N 0.679038870 0.391199400 0.797141150 N2 N 0.360653640 0.514998010 0.539331690 N3 N 0.977731220 0.288876900 0.529960930 H1 H 0.620821580 0.362604040 0.621522790 H2 H 0.626949300 0.355147850 0.796081160 H3 H 0.454243220 0.418840690 0.578726330 H4 H 0.309386490 0.478626600 0.538940900 H5 H 0.707988330 0.598539750 0.580761160 H6 H 0.618519760 0.354963480 0.711767170 H7 H 0.868006750 0.533849980 0.624412120 H8 H 0.772662290 0.302160480 0.573889150 H9 H 0.876031280 0.533198380 0.716832440 H10 H 1.033646710 0.479204950 0.575815890 H11 H 0.924877420 0.253086960 0.529590920 H12 H 1.243770450 0.329188140 0.490143400 H13 H 0.349859200 0.656751170 0.503719790 H14 H 0.811114920 0.477401620 0.877156320 H15 H 0.232465230 0.563886570 0.505095800 H16 H 0.682660820 0.388837700 0.869587480 H17 H 1.104975720 0.244165800 0.491839020 O1 O 0.889743750 0.536864940 0.803971990 O2 O 1.195889340 0.431988950 0.530127840 O3 O 0.563394030 0.663760370 0.539722060 #END data_TH1_02031 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 18.9261 _cell_length_b 17.9592 _cell_length_c 20.0808 _cell_angle_alpha 90.0 _cell_angle_beta 80.2206 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.307260110 1.114618850 0.656683310 C2 C 0.285832520 1.358820710 0.848033700 C3 C 0.091147230 1.113724280 0.614744660 C4 C 0.356986390 1.239327290 0.694129300 C5 C 0.349981710 1.297713900 0.741740460 C6 C 0.063753850 1.114815790 0.482669830 C7 C 0.176615820 1.113514100 0.691429420 C8 C 0.015311020 1.113355920 0.604032320 C9 C 0.293759640 1.297557490 0.797495290 C10 C 0.148154930 1.114596520 0.559698820 C11 C 0.392999480 1.413595000 0.779637960 C12 C 0.244475870 1.238227030 0.805146250 C13 C 0.308864860 1.046335400 0.701766390 C14 C 0.219864050 1.114927530 0.570449300 C15 C 0.202860430 1.113016850 0.759290750 C16 C 0.251226950 1.181196110 0.758726670 C17 C 0.352483990 0.930408640 0.738489020 C18 C 0.307936340 1.182027650 0.702965270 C19 C 0.358688570 0.989788190 0.691922880 C20 C 0.233366440 1.114386620 0.635705780 C21 C 0.289179110 0.866504090 0.843667740 C22 C 0.106660160 1.113188910 0.680840360 C23 C 0.246187190 0.987429410 0.802926690 C24 C 0.252156140 1.045426910 0.757527690 C25 C 0.296270060 0.928829510 0.794229190 C26 C 0.397089050 0.814325260 0.774338580 C27 C 0.006505580 1.113981400 0.533326070 C28 C 0.340222540 1.416822130 0.834327310 C29 C 0.344363890 0.809423480 0.828952480 N1 N 0.132721640 1.115124360 0.494711630 N2 N 0.398390220 1.356184470 0.734335480 N3 N 0.401686700 0.872659010 0.730056420 H1 H 0.351022160 1.115292350 0.613669070 H2 H 0.173595530 1.115747160 0.455399550 H3 H 0.400567440 1.239977610 0.651275510 H4 H 0.438574540 1.356184700 0.694401500 H5 H 0.201799850 1.239748900 0.848598840 H6 H 0.263471600 1.115598550 0.527619290 H7 H 0.159161310 1.112347760 0.802237110 H8 H 0.402269670 0.990473500 0.649069660 H9 H 0.061581100 1.112517410 0.722125300 H10 H 0.203540140 0.984571030 0.846339790 H11 H 0.441865940 0.873902380 0.690136400 H12 H 0.342175270 0.762551990 0.863059850 H13 H 0.337398600 1.462996500 0.869256580 H14 H -0.047422700 1.113762520 0.522160430 H15 H 0.433874970 1.456148330 0.768630480 H16 H 0.058271020 1.115289030 0.429848810 H17 H 0.438542740 0.772472750 0.762587030 O1 O -0.035135950 1.112616970 0.651360400 O2 O 0.240537620 0.864101390 0.892574890 O3 O 0.237169380 1.359707680 0.896970800 #END data_TH1_02032 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,+z 3 1/4-x,1/4+y,1/4+z 4 1/4+x,1/4-y,1/4+z 5 +x,1/2+y,1/2+z 6 -x,1/2-y,1/2+z 7 1/4-x,3/4+y,3/4+z 8 1/4+x,3/4-y,3/4+z 9 1/2+x,+y,1/2+z 10 1/2-x,-y,1/2+z 11 3/4-x,1/4+y,3/4+z 12 3/4+x,1/4-y,3/4+z 13 1/2+x,1/2+y,+z 14 1/2-x,1/2-y,+z 15 3/4-x,3/4+y,1/4+z 16 3/4+x,3/4-y,1/4+z _cell_length_a 16.4917 _cell_length_b 45.0323 _cell_length_c 16.536 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.546345260 0.611555940 0.605475060 C2 C 0.852947910 0.565629030 0.723194250 C3 C 0.449286930 0.647127090 0.827514770 C4 C 0.702556530 0.608327910 0.591982940 C5 C 0.775870770 0.596723420 0.622410130 C6 C 0.390036380 0.705010840 0.836260290 C7 C 0.509937820 0.607754270 0.748901700 C8 C 0.416695050 0.657921050 0.906039230 C9 C 0.776015110 0.578001080 0.690566260 C10 C 0.450412610 0.665581620 0.758828510 C11 C 0.921018980 0.592688430 0.613731590 C12 C 0.701853460 0.570990500 0.728078340 C13 C 0.496427060 0.583377210 0.592541310 C14 C 0.481449560 0.655112030 0.684669460 C15 C 0.544962990 0.577003150 0.731540890 C16 C 0.630240460 0.582297020 0.698467340 C17 C 0.411742390 0.548830300 0.521092610 C18 C 0.630943280 0.601071490 0.629974690 C19 C 0.455177510 0.575789130 0.523148110 C20 C 0.510710910 0.626514900 0.680382220 C21 C 0.364883680 0.501439560 0.587400100 C22 C 0.479619010 0.618010150 0.821230980 C23 C 0.453226260 0.538288420 0.658895460 C24 C 0.495648210 0.564592460 0.661012690 C25 C 0.410474960 0.529923460 0.588857600 C26 C 0.326937090 0.514546490 0.448422360 C27 C 0.387191740 0.688424280 0.904528440 C28 C 0.925389320 0.574576930 0.678978760 C29 C 0.323246170 0.495376830 0.511430510 N1 N 0.420523640 0.694225550 0.765198450 N2 N 0.848949100 0.603589140 0.585633160 N3 N 0.369607090 0.540541330 0.452255010 H1 H 0.546925320 0.626041420 0.552631020 H2 H 0.421387120 0.707391750 0.715974600 H3 H 0.703107370 0.622758080 0.539349300 H4 H 0.848703690 0.616991000 0.536876240 H5 H 0.704017680 0.556523280 0.780427490 H6 H 0.482039770 0.669532770 0.632016990 H7 H 0.544384890 0.562541500 0.784308930 H8 H 0.455763240 0.590223740 0.470523860 H9 H 0.477895160 0.604361100 0.875200850 H10 H 0.451047520 0.523250430 0.710037170 H11 H 0.370596420 0.554103760 0.403837880 H12 H 0.288959980 0.474982470 0.506527660 H13 H 0.983343020 0.566315730 0.699742940 H14 H 0.362710360 0.697595210 0.959827880 H15 H 0.974165740 0.599571360 0.580115650 H16 H 0.368408560 0.727707390 0.833973670 H17 H 0.296410420 0.510422140 0.391521000 O1 O 0.415206350 0.642175260 0.966614400 O2 O 0.363017080 0.484657610 0.645864810 O3 O 0.854343130 0.549275610 0.782565710 #END data_TH1_02033 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,1/2+y,1/2-z 4 1/2-x,-y,1/2+z _cell_length_a 14.8323 _cell_length_b 21.7194 _cell_length_c 10.3382 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.249982160 0.880480350 0.082065540 C2 C 0.250009600 0.827597410 0.631930640 C3 C 0.473199540 1.007497840 0.063486180 C4 C 0.249985050 0.800241620 0.267384770 C5 C 0.249999220 0.789246590 0.401802550 C6 C 0.612724990 0.991910590 -0.114161100 C7 C 0.332188710 0.972285000 0.153951740 C8 C 0.548005010 1.053078200 0.062485300 C9 C 0.250001580 0.838625610 0.489970600 C10 C 0.472333230 0.957462720 -0.023024200 C11 C 0.250059820 0.717469150 0.578931070 C12 C 0.249998640 0.899286490 0.442146680 C13 C 0.167831750 0.922256200 0.066549790 C14 C 0.401046810 0.914523460 -0.021231890 C15 C 0.249996210 0.972555280 0.242998460 C16 C 0.249988550 0.910104970 0.310987200 C17 C 0.027647970 0.957497290 -0.023023800 C18 C 0.249979710 0.860102010 0.223489420 C19 C 0.098920400 0.914546650 -0.021229750 C20 C 0.332136110 0.922246150 0.066545650 C21 C -0.048005040 1.053114480 0.062506150 C22 C 0.401819050 1.014150440 0.152059250 C23 C 0.098173430 1.014167180 0.152073630 C24 C 0.167793380 0.972294460 0.153959320 C25 C 0.026792220 1.007528460 0.063496130 C26 C -0.112723830 0.991972180 -0.114179800 C27 C 0.617649210 1.041002590 -0.033679950 C28 C 0.250061140 0.762832270 0.668829500 C29 C -0.117637240 1.041060330 -0.033687500 N1 N 0.542673840 0.951035390 -0.110075940 N2 N 0.250023760 0.729600020 0.449152060 N3 N -0.042685460 0.951086180 -0.110093730 H1 H 0.249980490 0.841882790 0.014603450 H2 H 0.541915870 0.915200080 -0.171889620 H3 H 0.249986200 0.761808880 0.200154080 H4 H 0.250027240 0.694338030 0.385890540 H5 H 0.250010430 0.936283850 0.512523460 H6 H 0.401016850 0.876070180 -0.088410810 H7 H 0.250005220 1.011094260 0.310359080 H8 H 0.098942270 0.876097790 -0.088419700 H9 H 0.404470250 1.053156680 0.217362640 H10 H 0.095534950 1.053171360 0.217383390 H11 H -0.041934940 0.915253330 -0.171913970 H12 H -0.173933080 1.072596820 -0.039309410 H13 H 0.250094160 0.751747950 0.770822530 H14 H 0.673963510 1.072524200 -0.039287360 H15 H 0.250085540 0.669104330 0.604492090 H16 H 0.663807500 0.982192910 -0.186201690 H17 H -0.163799350 0.982269700 -0.186239110 O1 O 0.549997030 1.097000170 0.137149990 O2 O -0.049963670 1.097053420 0.137128370 O3 O 0.250041020 0.870029160 0.710358700 #END data_TH1_02034 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,1/2-z 3 -x,1/2+y,-z 4 1/2-x,-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,1/2+z 7 +x,1/2-y,+z 8 1/2+x,+y,1/2-z _cell_length_a 10.2231 _cell_length_b 35.3465 _cell_length_c 20.3242 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.273993160 0.042052820 0.292149720 C2 C -0.100046980 0.164743960 0.314424400 C3 C 0.015857390 -0.053203620 0.319476200 C4 C 0.174366930 0.103610380 0.244547420 C5 C 0.082105020 0.132975640 0.251696210 C6 C 0.014420580 -0.113876200 0.231861750 C7 C 0.103104360 0.007511610 0.351847420 C8 C -0.075693350 -0.085098650 0.331950570 C9 C -0.002367780 0.133918400 0.306356470 C10 C 0.100255730 -0.053419970 0.264763870 C11 C -0.015255540 0.190208280 0.210516210 C12 C 0.006426060 0.105098750 0.353920450 C13 C 0.347626140 0.044160600 0.357451640 C14 C 0.186684790 -0.023025230 0.253420240 C15 C 0.118972700 0.043142220 0.393633460 C16 C 0.096409770 0.076415330 0.347023010 C17 C 0.534026470 0.047311710 0.429141040 C18 C 0.180669890 0.075804730 0.291898290 C19 C 0.481394490 0.045413970 0.365100760 C20 C 0.187356260 0.006940150 0.296718700 C21 C 0.505677590 0.049918790 0.552258390 C22 C 0.018817700 -0.022179560 0.362842370 C23 C 0.315003260 0.046608250 0.475080190 C24 C 0.263460730 0.044753520 0.412613890 C25 C 0.451302740 0.047921280 0.484487550 C26 C 0.722075450 0.050449620 0.500024900 C27 C -0.069190330 -0.115431520 0.283485260 C28 C -0.099274310 0.192783580 0.261847980 C29 C 0.648054650 0.051126400 0.555282190 N1 N 0.097117690 -0.083989270 0.222171760 N2 N 0.073202600 0.161370930 0.204960360 N3 N 0.668120670 0.048603150 0.438551250 H1 H 0.338972800 0.041595280 0.249606540 H2 H 0.157593440 -0.084085150 0.183055660 H3 H 0.239107210 0.103143280 0.202177750 H4 H 0.133736590 0.160638950 0.165887450 H5 H -0.059987130 0.106631660 0.395412600 H6 H 0.251426800 -0.023468680 0.211050420 H7 H 0.054083840 0.043597570 0.436109470 H8 H 0.546092000 0.044955220 0.322714290 H9 H -0.047363360 -0.022869070 0.404496410 H10 H 0.253978510 0.047119000 0.518688160 H11 H 0.727128600 0.048163460 0.398879000 H12 H 0.693669860 0.052591340 0.603228790 H13 H -0.168141300 0.215947730 0.264843340 H14 H -0.133429220 -0.139470620 0.289802130 H15 H -0.013228530 0.210767530 0.171008150 H16 H 0.020640070 -0.136135200 0.195364860 H17 H 0.827956080 0.051325860 0.501294590 O1 O -0.150061570 -0.085432770 0.379363060 O2 O 0.435186640 0.050466030 0.601140620 O3 O -0.174584710 0.166059020 0.361717770 #END data_TH1_02035 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 10.7622 _cell_length_b 12.9602 _cell_length_c 21.5921 _cell_angle_alpha 90.0 _cell_angle_beta 59.5393 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.886170670 0.787182730 0.707753020 C2 C 0.632879800 0.403616320 0.686344420 C3 C 1.318403710 0.750513500 0.528217280 C4 C 0.680430340 0.692374550 0.701985130 C5 C 0.622244870 0.597543040 0.696701070 C6 C 1.451099100 0.904676770 0.425017350 C7 C 1.110520940 0.689716010 0.637355990 C8 C 1.467629290 0.732637980 0.467766060 C9 C 0.693209960 0.504091840 0.691932930 C10 C 1.245012060 0.843007050 0.533618890 C11 C 0.435123450 0.504216330 0.691028560 C12 C 0.823354200 0.506496270 0.692499880 C13 C 0.903963710 0.768578530 0.772700870 C14 C 1.103533930 0.859137850 0.591180350 C15 C 1.019459180 0.615534180 0.698997100 C16 C 0.880305820 0.598979700 0.697650800 C17 C 0.882175390 0.804101110 0.886957030 C18 C 0.807947690 0.692271700 0.702410930 C19 C 0.857015700 0.832703270 0.831243980 C20 C 1.038032650 0.782955180 0.642147960 C21 C 0.981295630 0.680482770 0.941343290 C22 C 1.248604250 0.674108540 0.581139340 C23 C 1.000830400 0.647535480 0.822409760 C24 C 0.976375700 0.675329160 0.767981050 C25 C 0.954151470 0.711451960 0.882923430 C26 C 0.859191450 0.841218210 1.001445370 C27 C 1.527642890 0.817584820 0.416661090 C28 C 0.497866830 0.411683560 0.686282910 C29 C 0.927696360 0.753259730 1.000905540 N1 N 1.313978640 0.918054670 0.481455330 N2 N 0.494204950 0.594936550 0.696113010 N3 N 0.836375560 0.866851840 0.946570930 H1 H 0.830299820 0.859137300 0.711420100 H2 H 1.261263040 0.984177740 0.485427280 H3 H 0.624815940 0.764064640 0.705636630 H4 H 0.443614880 0.661896480 0.699526220 H5 H 0.875345200 0.433238190 0.688741900 H6 H 1.047840240 0.930797700 0.594854940 H7 H 1.075251010 0.543688770 0.695329710 H8 H 0.801375880 0.904373500 0.834877730 H9 H 1.308019650 0.603780470 0.575446310 H10 H 1.055923230 0.576741230 0.820919570 H11 H 0.784897590 0.933110390 0.949344470 H12 H 0.944119500 0.735143320 1.045139610 H13 H 0.448448110 0.341243430 0.682319150 H14 H 1.635933350 0.809313210 0.371416910 H15 H 0.334837830 0.511736500 0.691074760 H16 H 1.493872680 0.968588680 0.387614770 H17 H 0.818629320 0.896202330 1.045216140 O1 O 1.533410440 0.652510650 0.462098300 O2 O 1.043897090 0.600032480 0.938816000 O3 O 0.693151310 0.321315330 0.682114210 #END data_TH1_02036 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 +z,+x,+y 3 +y,+z,+x 4 -x,-y,-z 5 -z,-x,-y 6 -y,-z,-x _cell_length_a 18.617 _cell_length_b 18.617 _cell_length_c 18.617 _cell_angle_alpha 111.1429 _cell_angle_beta 111.1429 _cell_angle_gamma 111.1429 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.301364780 0.707012640 0.689990250 C2 C 0.240620770 0.992422310 0.848178600 C3 C 0.571140130 0.878030260 0.747856480 C4 C 0.258667260 0.784371290 0.799027910 C5 C 0.244513440 0.854729110 0.835978350 C6 C 0.718621600 0.865283770 0.835330830 C7 C 0.410740550 0.826723410 0.686983990 C8 C 0.662222500 0.939115210 0.765612330 C9 C 0.255367910 0.917945020 0.809681510 C10 C 0.559061990 0.814971880 0.774396210 C11 C 0.205510480 0.930188320 0.935853780 C12 C 0.280607290 0.910032630 0.745867430 C13 C 0.235297030 0.658525750 0.585145130 C14 C 0.472377290 0.757369930 0.757201190 C15 C 0.321879040 0.822993000 0.640262980 C16 C 0.294453800 0.841409830 0.709735250 C17 C 0.114538660 0.530333530 0.425687640 C18 C 0.283319600 0.778368880 0.736719360 C19 C 0.170360640 0.563982940 0.520283530 C20 C 0.399542840 0.763693860 0.713984320 C21 C 0.066424370 0.557623590 0.298252580 C22 C 0.495395110 0.882886440 0.703819040 C23 C 0.191856540 0.688531750 0.465718430 C24 C 0.246403340 0.721498770 0.558074660 C25 C 0.124893190 0.592293660 0.397803100 C26 C -0.006559720 0.400922610 0.266447560 C27 C 0.734880500 0.927350980 0.811598460 C28 C 0.214802330 0.993140470 0.913490910 C29 C -0.000137370 0.456697560 0.235007170 N1 N 0.633731610 0.810351740 0.817724100 N2 N 0.219692920 0.862701320 0.898808010 N3 N 0.048588750 0.435661000 0.358694840 H1 H 0.292769450 0.658396990 0.710839180 H2 H 0.624932630 0.765180730 0.836653440 H3 H 0.250115760 0.735933990 0.819778590 H4 H 0.211969680 0.817397200 0.917530350 H5 H 0.288420760 0.959769400 0.727043290 H6 H 0.463783420 0.708934880 0.777956270 H7 H 0.330468610 0.871540070 0.619451630 H8 H 0.161821020 0.515576360 0.541073100 H9 H 0.506949250 0.932138330 0.684247110 H10 H 0.198121580 0.734400520 0.442001990 H11 H 0.041299120 0.391452730 0.378803460 H12 H -0.044759000 0.427093960 0.161573350 H13 H 0.203109060 1.045713560 0.943993350 H14 H 0.802824680 0.969834080 0.826478470 H15 H 0.186369330 0.929623640 0.984214870 H16 H 0.771723180 0.855570350 0.869525180 H17 H -0.055574940 0.325810790 0.220522440 O1 O 0.674153470 0.994558310 0.743023330 O2 O 0.074415290 0.610519650 0.272542170 O3 O 0.249774220 1.048223330 0.826142210 #END data_TH1_02037 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,+y,1/2-z 4 1/2-x,1/2-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,-y,1/2+z 8 1/2+x,1/2+y,1/2-z _cell_length_a 32.8619 _cell_length_b 14.4927 _cell_length_c 11.6485 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.142113570 0.663801990 0.851039950 C2 C 0.064459960 0.643550720 0.404667860 C3 C 0.086774260 0.912854680 0.980489960 C4 C 0.101717070 0.569175410 0.700754400 C5 C 0.083171810 0.566945740 0.591635080 C6 C 0.050337260 0.918575270 1.196471930 C7 C 0.122606190 0.826611570 0.834668780 C8 C 0.068292420 1.001071990 1.019620770 C9 C 0.083910050 0.645086580 0.519914970 C10 C 0.086023550 0.833674610 1.050421730 C11 C 0.045658660 0.483433890 0.448009150 C12 C 0.103443280 0.725708500 0.558596360 C13 C 0.185324900 0.694465380 0.821328120 C14 C 0.103649210 0.750388760 1.012449570 C15 C 0.143900350 0.809169370 0.720129540 C16 C 0.121558060 0.728011900 0.665072320 C17 C 0.258371430 0.689872980 0.821955820 C18 C 0.120600140 0.649057260 0.736246370 C19 C 0.220744870 0.652687360 0.857224570 C20 C 0.121646110 0.747601310 0.905745990 C21 C 0.299284930 0.808323050 0.713392250 C22 C 0.105389520 0.907841290 0.871874170 C23 C 0.223071030 0.809640580 0.715858730 C24 C 0.186319680 0.773445730 0.750201370 C25 C 0.259787490 0.768491380 0.751131550 C26 C 0.331504910 0.683986170 0.823773830 C27 C 0.050019480 0.997147830 1.133523410 C28 C 0.045275490 0.556095660 0.374893460 C29 C 0.334997560 0.759372060 0.755762000 N1 N 0.067681200 0.838818220 1.157267300 N2 N 0.063918000 0.487710930 0.553347470 N3 N 0.294553870 0.649531280 0.856542150 H1 H 0.141362870 0.602865810 0.905918970 H2 H 0.067179490 0.782079020 1.207163990 H3 H 0.100975240 0.508494780 0.755446530 H4 H 0.063424590 0.431882000 0.604809650 H5 H 0.103477620 0.784683910 0.501359700 H6 H 0.102908570 0.689674240 1.067083710 H7 H 0.144646950 0.870015540 0.665336860 H8 H 0.219986470 0.591994740 0.911894300 H9 H 0.105464040 0.969996980 0.820108350 H10 H 0.225194360 0.870082850 0.661370090 H11 H 0.293468890 0.593282880 0.907219160 H12 H 0.364674620 0.784969520 0.731324880 H13 H 0.030570220 0.550554510 0.292114650 H14 H 0.036048790 1.059153780 1.166930150 H15 H 0.031575030 0.417924420 0.427387190 H16 H 0.036917910 0.914338370 1.281241710 H17 H 0.357683120 0.646721920 0.856073160 O1 O 0.068626320 1.070850830 0.959902070 O2 O 0.301158860 0.876843600 0.651678280 O3 O 0.064765110 0.710969530 0.340889550 #END data_TH1_02038 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 -x,-y,-z 4 +x,-y,1/2+z _cell_length_a 11.2876 _cell_length_b 9.2299 _cell_length_c 32.0247 _cell_angle_alpha 90.0 _cell_angle_beta 90.3051 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.318110490 0.127595760 0.625179580 C2 C 0.149283250 0.700675280 0.669287590 C3 C 0.660686930 0.135606630 0.685489710 C4 C 0.153219940 0.289887700 0.656092340 C5 C 0.115296670 0.430934480 0.666381010 C6 C 0.733843920 -0.087273480 0.738402480 C7 C 0.511102420 0.238598380 0.640178900 C8 C 0.779971640 0.145475550 0.705215930 C9 C 0.188328160 0.551424640 0.658574660 C10 C 0.585821870 0.016732250 0.693192890 C11 C -0.033771470 0.588473990 0.694688020 C12 C 0.300005410 0.529292970 0.640322300 C13 C 0.348331980 0.144043900 0.578980970 C14 C 0.472890360 0.008486980 0.674313390 C15 C 0.454782530 0.348485350 0.610434980 C16 C 0.337167100 0.391709080 0.630261450 C17 C 0.346413180 0.085532750 0.505915880 C18 C 0.262958330 0.271641930 0.638262710 C19 C 0.310231410 0.055233050 0.547074510 C20 C 0.436795090 0.118620160 0.648176030 C21 C 0.459072800 0.237705770 0.454212930 C22 C 0.621298360 0.246459840 0.658631560 C23 C 0.457808420 0.293451050 0.530755240 C24 C 0.422588830 0.264039640 0.570945880 C25 C 0.420342750 0.204681950 0.497489040 C26 C 0.343290070 0.024947470 0.432880850 C27 C 0.810110600 0.023936620 0.732316300 C28 C 0.032068040 0.708864980 0.688009840 C29 C 0.414250840 0.137689470 0.422653410 N1 N 0.624826200 -0.092190880 0.719639580 N2 N 0.005452700 0.453047210 0.684355330 N3 N 0.309693450 -0.001643010 0.473116000 H1 H 0.260820160 0.034999390 0.631362290 H2 H 0.571113090 -0.177149430 0.725106770 H3 H 0.096183730 0.197624540 0.662246680 H4 H -0.046654790 0.366676450 0.689915460 H5 H 0.354122650 0.624273120 0.634717000 H6 H 0.415794530 -0.083725100 0.680462780 H7 H 0.511989750 0.440941050 0.604264810 H8 H 0.253172710 -0.036996890 0.553243970 H9 H 0.681026260 0.336495930 0.653339820 H10 H 0.514683300 0.384311250 0.523236770 H11 H 0.256797850 -0.086840850 0.479217460 H12 H 0.439288130 0.155859140 0.390524560 H13 H -0.001438530 0.814529320 0.696531000 H14 H 0.895762030 0.024696420 0.747615040 H15 H -0.121030940 0.592418750 0.708553300 H16 H 0.754673230 -0.178485570 0.758417770 H17 H 0.309134950 -0.050475950 0.409869880 O1 O 0.846532630 0.248245060 0.698901760 O2 O 0.523541640 0.341048460 0.446228330 O3 O 0.211680770 0.807112620 0.662739690 #END data_TH1_02039 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,+z 3 1/4-x,1/4+y,1/4+z 4 1/4+x,1/4-y,1/4+z 5 +x,1/2+y,1/2+z 6 -x,1/2-y,1/2+z 7 1/4-x,3/4+y,3/4+z 8 1/4+x,3/4-y,3/4+z 9 1/2+x,+y,1/2+z 10 1/2-x,-y,1/2+z 11 3/4-x,1/4+y,3/4+z 12 3/4+x,1/4-y,3/4+z 13 1/2+x,1/2+y,+z 14 1/2-x,1/2-y,+z 15 3/4-x,3/4+y,1/4+z 16 3/4+x,3/4-y,1/4+z _cell_length_a 19.0281 _cell_length_b 53.6278 _cell_length_c 13.3833 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.551293000 0.306584090 0.735216840 C2 C 0.782923310 0.353906890 0.526971310 C3 C 0.550939220 0.235067570 0.587661820 C4 C 0.669037390 0.330743580 0.742461570 C5 C 0.724435100 0.342055970 0.689157390 C6 C 0.551316720 0.190665850 0.695948090 C7 C 0.550885790 0.280104790 0.585808910 C8 C 0.550786280 0.211087980 0.531871470 C9 C 0.724791050 0.342034880 0.583990650 C10 C 0.551260220 0.235503520 0.692813950 C11 C 0.833873340 0.364487390 0.689984970 C12 C 0.669003570 0.330545970 0.532556280 C13 C 0.487095520 0.319620530 0.690839300 C14 C 0.551392020 0.258351250 0.744945790 C15 C 0.550710890 0.306287660 0.540845260 C16 C 0.614892970 0.319495080 0.584456760 C17 C 0.377743550 0.341974120 0.691253270 C18 C 0.615172520 0.319648970 0.690063700 C19 C 0.433502810 0.330689290 0.743884870 C20 C 0.551204100 0.280280620 0.691414560 C21 C 0.318236210 0.353792970 0.529782030 C22 C 0.550754490 0.257787450 0.535053450 C23 C 0.432281070 0.330490990 0.533989240 C24 C 0.486743340 0.319466780 0.585232350 C25 C 0.376756630 0.341951720 0.586095370 C26 C 0.268235520 0.364357320 0.693405200 C27 C 0.551007480 0.188939600 0.594982490 C28 C 0.837405090 0.365121780 0.588938300 C29 C 0.264094560 0.364987930 0.592405250 N1 N 0.551443840 0.213114700 0.744381670 N2 N 0.779415320 0.353371460 0.739569790 N3 N 0.323026030 0.353264730 0.742329820 H1 H 0.551538840 0.306707390 0.816696620 H2 H 0.551672430 0.213470540 0.819619140 H3 H 0.669262900 0.330861500 0.823621650 H4 H 0.779055150 0.353363260 0.814819700 H5 H 0.670828540 0.330844720 0.451610040 H6 H 0.551637080 0.258483140 0.826105470 H7 H 0.550468620 0.306162870 0.459488710 H8 H 0.433761320 0.330807370 0.825044730 H9 H 0.550505220 0.256817500 0.454150800 H10 H 0.429971630 0.330788330 0.453067940 H11 H 0.323839230 0.353258570 0.817572640 H12 H 0.220056700 0.373906890 0.555890800 H13 H 0.881191200 0.374060580 0.551893430 H14 H 0.550919360 0.170898310 0.558863600 H15 H 0.873835830 0.372719000 0.737253270 H16 H 0.551483920 0.174423120 0.744055860 H17 H 0.228529150 0.372571880 0.741154810 O1 O 0.550525490 0.210316710 0.440206230 O2 O 0.316407980 0.353962290 0.438103420 O3 O 0.784200140 0.354077380 0.435273790 #END data_TH1_02040 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,1/2+y,1/2-z 4 1/2-x,-y,1/2+z _cell_length_a 10.6859 _cell_length_b 34.7819 _cell_length_c 9.3644 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.469157670 0.891147610 0.024038480 C2 C 0.305739480 0.929638250 0.597039770 C3 C 0.590497010 0.774307310 0.092612430 C4 C 0.297741320 0.918104980 0.191977910 C5 C 0.261391080 0.927078380 0.332832220 C6 C 0.508871450 0.714503980 -0.082296100 C7 C 0.588492300 0.841847030 0.152549700 C8 C 0.636162300 0.734729480 0.122456880 C9 C 0.343037550 0.920289390 0.448047740 C10 C 0.507887320 0.781662240 -0.021220830 C11 C 0.106681920 0.951720570 0.495341310 C12 C 0.461749870 0.904382940 0.420824620 C13 C 0.592142280 0.913233790 0.010346810 C14 C 0.465197570 0.819307550 -0.048554610 C15 C 0.621804410 0.878316480 0.235126630 C16 C 0.497384730 0.895605430 0.283421550 C17 C 0.742255160 0.955938830 -0.095756020 C18 C 0.414499600 0.902569220 0.168677760 C19 C 0.624430130 0.937714060 -0.099193100 C20 C 0.505552530 0.848840470 0.037883190 C21 C 0.950263530 0.968315010 0.022575580 C22 C 0.630064830 0.805086480 0.179064390 C23 C 0.790084390 0.924090460 0.128181840 C24 C 0.675128490 0.906276310 0.125001560 C25 C 0.825763720 0.949260170 0.017797310 C26 C 0.891225450 0.998812520 -0.203909790 C27 C 0.588295900 0.705477650 0.025320300 C28 C 0.180639310 0.945915510 0.610807070 C29 C 0.975824840 0.993643220 -0.097932130 N1 N 0.469107940 0.751313900 -0.106111950 N2 N 0.144614020 0.942726140 0.359955320 N3 N 0.777628930 0.980719990 -0.204243610 H1 H 0.405166290 0.896524770 -0.064447790 H2 H 0.409997930 0.756642470 -0.187505670 H3 H 0.234028410 0.923455310 0.103808700 H4 H 0.086342170 0.947557660 0.277355600 H5 H 0.522409500 0.899501590 0.511817510 H6 H 0.401456620 0.824677190 -0.136681360 H7 H 0.685694690 0.872944640 0.323480850 H8 H 0.560671410 0.943061880 -0.187321310 H9 H 0.693676520 0.798474700 0.265826460 H10 H 0.856478570 0.919552610 0.214063140 H11 H 0.717729470 0.985456470 -0.285390540 H12 H 1.064934030 1.008369720 -0.100725700 H13 H 0.147935580 0.953329760 0.716581880 H14 H 0.618041670 0.676073190 0.041414980 H15 H 0.013502360 0.963784330 0.503464920 H16 H 0.472336080 0.693168180 -0.155517950 H17 H 0.908547380 1.017510930 -0.294272110 O1 O 0.708180540 0.727728610 0.221209510 O2 O 1.024399970 0.962856650 0.120626830 O3 O 0.375569260 0.923922060 0.698930310 #END data_TH1_02041 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,1/2-z 3 -x,1/2+y,-z 4 1/2-x,-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,1/2+z 7 +x,1/2-y,+z 8 1/2+x,+y,1/2-z _cell_length_a 16.2908 _cell_length_b 45.5835 _cell_length_c 11.1057 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.019120530 0.910299560 0.327157600 C2 C 0.179896050 1.015639550 0.500754690 C3 C 0.230633020 0.861148830 0.209186020 C4 C 0.040366050 0.948422350 0.497242500 C5 C 0.080693390 0.974090880 0.536228280 C6 C 0.255754520 0.803273050 0.281377680 C7 C 0.147788560 0.905074130 0.214533860 C8 C 0.304899130 0.845530810 0.165014360 C9 C 0.137002570 0.988553970 0.460628460 C10 C 0.173962490 0.847180290 0.285764450 C11 C 0.103632530 1.010312030 0.690038330 C12 C 0.152601670 0.977039650 0.345308220 C13 C -0.019680150 0.920481310 0.209109710 C14 C 0.103739950 0.862200010 0.327090420 C15 C 0.122933700 0.936615670 0.185695820 C16 C 0.113301870 0.951988860 0.307108460 C17 C -0.126560850 0.927534720 0.063039620 C18 C 0.056889050 0.937678840 0.383916830 C19 C -0.100440020 0.916794480 0.175768330 C20 C 0.091358670 0.890790720 0.291397640 C21 C -0.097889560 0.953233790 -0.133482040 C22 C 0.216290820 0.890379940 0.174283950 C23 C 0.011084890 0.945251510 0.022214460 C24 C 0.036689130 0.934781830 0.132201910 C25 C -0.071052970 0.941816390 -0.014392680 C26 C -0.234515910 0.934357490 -0.081982330 C27 C 0.312601290 0.815417130 0.207650430 C28 C 0.158415590 1.025268360 0.621865960 C29 C -0.184316150 0.948281500 -0.160626990 N1 N 0.188242720 0.818412950 0.319961800 N2 N 0.065481370 0.985469780 0.649677850 N3 N -0.207353230 0.924183460 0.026766960 H1 H -0.024394620 0.899267260 0.386460170 H2 H 0.147612010 0.808460740 0.374759590 H3 H -0.002980830 0.937426020 0.556285090 H4 H 0.025171050 0.975084380 0.703623830 H5 H 0.196279300 0.988683900 0.289290400 H6 H 0.060378950 0.851219870 0.386161640 H7 H 0.166388090 0.947630070 0.126487070 H8 H -0.143767430 0.905802720 0.234855990 H9 H 0.261071670 0.900511460 0.115267110 H10 H 0.052291780 0.956340160 -0.039446430 H11 H -0.246965370 0.913957340 0.082314710 H12 H -0.207651440 0.956076510 -0.246001720 H13 H 0.187583390 1.044856060 0.656359710 H14 H 0.365370970 0.802866530 0.178690610 H15 H 0.086898710 1.017130900 0.780187880 H16 H 0.260433290 0.780939080 0.313972150 H17 H -0.298879330 0.930479600 -0.100570330 O1 O 0.355040330 0.857330830 0.098225270 O2 O -0.050424020 0.965739030 -0.202285720 O3 O 0.229217060 1.028562210 0.436188940 #END data_TH1_02042 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,1/2+z 3 1/2-x,+y,1/2+z 4 1/2+x,-y,+z _cell_length_a 32.059 _cell_length_b 7.941 _cell_length_c 10.4166 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.647488410 0.384115460 0.804799990 C2 C 0.608096830 0.128651990 0.297507740 C3 C 0.704661230 -0.057693800 0.969425730 C4 C 0.650987760 0.418913210 0.557821970 C5 C 0.640841770 0.352713680 0.436164540 C6 C 0.782120020 -0.041830310 1.090396720 C7 C 0.648763550 0.082957860 0.856847230 C8 C 0.722501530 -0.214992700 1.024056850 C9 C 0.618971830 0.199690190 0.425280410 C10 C 0.726199480 0.096326220 0.978195130 C11 C 0.642888480 0.376400120 0.206086250 C12 C 0.607327830 0.113326890 0.537670720 C13 C 0.604831400 0.389808600 0.870015850 C14 C 0.708983100 0.244717250 0.926063710 C15 C 0.607050730 0.101028650 0.787299740 C16 C 0.617205190 0.177743960 0.656488640 C17 C 0.547882550 0.510404860 0.988228360 C18 C 0.639174910 0.331545740 0.666073240 C19 C 0.587831570 0.526048400 0.932878580 C20 C 0.670716430 0.236810230 0.866315260 C21 C 0.483504710 0.340001640 1.037475740 C22 C 0.665614310 -0.061745810 0.907788910 C23 C 0.543854140 0.221004730 0.914620200 C24 C 0.582841880 0.236039830 0.860546380 C25 C 0.525653920 0.357990040 0.979485170 C26 C 0.491218550 0.633690140 1.106786600 C27 C 0.763050330 -0.193878950 1.085243940 C28 C 0.621928890 0.230029570 0.188918020 C29 C 0.468204170 0.490803710 1.101841200 N1 N 0.764620540 0.099920280 1.038904280 N2 N 0.652268030 0.437401010 0.325391040 N3 N 0.529894260 0.644992370 1.052132650 H1 H 0.664441420 0.502780370 0.812135540 H2 H 0.779976980 0.210263410 1.045070970 H3 H 0.667875030 0.537105640 0.565171770 H4 H 0.667916880 0.546866870 0.333404960 H5 H 0.590524820 -0.004145070 0.526038650 H6 H 0.725858380 0.362944810 0.933347460 H7 H 0.590126300 -0.017463610 0.779974430 H8 H 0.604727510 0.644226290 0.940175440 H9 H 0.649824330 -0.182264960 0.902630280 H10 H 0.525943080 0.105411830 0.909572780 H11 H 0.545855550 0.753930130 1.058273730 H12 H 0.437701860 0.485810820 1.146038040 H13 H 0.614976240 0.185088210 0.093268200 H14 H 0.777704440 -0.303728910 1.126880800 H15 H 0.653407210 0.453415790 0.126600840 H16 H 0.812239770 -0.023697450 1.135440890 H17 H 0.480373260 0.746947950 1.154159690 O1 O 0.704213020 -0.350511480 1.017359050 O2 O 0.463631670 0.208156990 1.030921560 O3 O 0.589055790 -0.004603800 0.286008040 #END data_TH1_02043 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,1/2+z 3 1/2-x,1/2+y,1/2+z 4 1/2+x,1/2-y,+z _cell_length_a 13.1846 _cell_length_b 12.5466 _cell_length_c 21.5923 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.655598930 0.118099080 0.697345210 C2 C 0.785915470 0.445384760 0.869513810 C3 C 0.877657170 -0.124774550 0.737501740 C4 C 0.611372940 0.251617970 0.784744250 C5 C 0.645960400 0.330900080 0.825925830 C6 C 0.820425030 -0.334161370 0.762838700 C7 C 0.830316500 0.055957980 0.712027060 C8 C 0.958278390 -0.204364360 0.750940210 C9 C 0.748564440 0.361865390 0.826299520 C10 C 0.774552550 -0.153851460 0.737474750 C11 C 0.610642880 0.456642110 0.907175960 C12 C 0.816401210 0.312553820 0.784939210 C13 C 0.690553980 0.162059700 0.634915950 C14 C 0.698738290 -0.077721390 0.724659180 C15 C 0.845628700 0.173889170 0.697117150 C16 C 0.782780050 0.235156960 0.744715280 C17 C 0.675773920 0.215177230 0.528451760 C18 C 0.679543310 0.204804040 0.744811720 C19 C 0.631626750 0.173003890 0.582646190 C20 C 0.727053530 0.025706030 0.712144370 C21 C 0.825879120 0.290258570 0.470797610 C22 C 0.904208900 -0.018454470 0.724542840 C23 C 0.836755190 0.233540830 0.581822120 C24 C 0.793797190 0.192389290 0.634757080 C25 C 0.778493830 0.245690080 0.527673790 C26 C 0.659280080 0.267850400 0.421836000 C27 C 0.920851870 -0.311474680 0.763602090 C28 C 0.708220490 0.490069750 0.909902710 C29 C 0.757519300 0.298708920 0.417980400 N1 N 0.748655000 -0.258541150 0.750246320 N2 N 0.579384000 0.379551120 0.866691860 N3 N 0.618628860 0.227215780 0.475092520 H1 H 0.575940120 0.094708810 0.697442930 H2 H 0.674834750 -0.279170670 0.750201270 H3 H 0.532033780 0.228293560 0.784827700 H4 H 0.506002860 0.357266440 0.866347090 H5 H 0.894889060 0.338161450 0.786380000 H6 H 0.619382490 -0.100983360 0.724751550 H7 H 0.925168590 0.197238350 0.697023270 H8 H 0.552284600 0.149691050 0.582757900 H9 H 0.984228940 0.001377220 0.724919900 H10 H 0.915599100 0.257766700 0.579715660 H11 H 0.545144880 0.205329790 0.475753560 H12 H 0.787448600 0.330556060 0.375172100 H13 H 0.730597890 0.551228100 0.942451120 H14 H 0.975792210 -0.373068290 0.773732660 H15 H 0.551876150 0.488906570 0.936797230 H16 H 0.791197100 -0.413246770 0.772127700 H17 H 0.607362840 0.273529120 0.383097490 O1 O 1.048583940 -0.180576020 0.751200980 O2 O 0.915314800 0.317295460 0.469182190 O3 O 0.875083810 0.473459900 0.870562390 #END data_TH1_02044 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 14.9483 _cell_length_b 21.5715 _cell_length_c 18.8037 _cell_angle_alpha 90.0 _cell_angle_beta 98.5979 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.257353260 0.263257460 0.267850290 C2 C 0.353771020 0.423637240 0.043663680 C3 C 0.018477510 0.176749520 0.152706080 C4 C 0.378268660 0.302745830 0.193421870 C5 C 0.399098970 0.342398950 0.138579260 C6 C -0.002779640 0.048350740 0.150422800 C7 C 0.108675070 0.266638880 0.192400410 C8 C -0.065640340 0.150103580 0.111924760 C9 C 0.332597050 0.381619480 0.101590310 C10 C 0.086199040 0.138323580 0.189494400 C11 C 0.507692610 0.381260510 0.067320590 C12 C 0.244794550 0.380754930 0.120078500 C13 C 0.218991490 0.308732590 0.317783040 C14 C 0.165688690 0.164095400 0.228005000 C15 C 0.133211680 0.335295380 0.200294170 C16 C 0.224340710 0.342082150 0.173588080 C17 C 0.202124940 0.358098460 0.429472510 C18 C 0.291754430 0.302929760 0.210317350 C19 C 0.244451130 0.313414560 0.391049290 C20 C 0.176154630 0.227528540 0.229116400 C21 C 0.089749750 0.444671090 0.433558410 C22 C 0.031134590 0.241403410 0.154843910 C23 C 0.110302850 0.391475710 0.318703140 C24 C 0.151536610 0.347888830 0.281114730 C25 C 0.134858470 0.397377540 0.393609660 C26 C 0.186330940 0.406881320 0.541925140 C27 C -0.070459330 0.082657090 0.113930050 C28 C 0.446947540 0.420087890 0.029696140 C29 C 0.121222820 0.446052110 0.510736860 N1 N 0.073553570 0.074714090 0.187290840 N2 N 0.485440390 0.343340520 0.120255350 N3 N 0.226143860 0.364009190 0.503192260 H1 H 0.309391970 0.233057440 0.296167130 H2 H 0.122097510 0.047306930 0.213653470 H3 H 0.430082210 0.272655580 0.221639470 H4 H 0.532916940 0.315236020 0.146789490 H5 H 0.195134040 0.411492100 0.090591720 H6 H 0.217541500 0.134032000 0.256218570 H7 H 0.081250060 0.365446210 0.172015950 H8 H 0.296283710 0.283323100 0.419239320 H9 H -0.022258530 0.269711260 0.125973670 H10 H 0.058292450 0.422399260 0.292684950 H11 H 0.274290640 0.335855020 0.528743470 H12 H 0.091010250 0.479468060 0.542850760 H13 H 0.466631000 0.449524890 -0.011879720 H14 H -0.130019200 0.060421390 0.085267090 H15 H 0.577199600 0.377989840 0.057713320 H16 H -0.005154220 -0.001793540 0.152525530 H17 H 0.210577130 0.407221940 0.599165870 O1 O -0.125458980 0.182825230 0.079488950 O2 O 0.030935760 0.479335810 0.403271690 O3 O 0.296721990 0.458162280 0.010771990 #END data_TH1_02045 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,-z _cell_length_a 19.9195 _cell_length_b 10.5799 _cell_length_c 9.3272 _cell_angle_alpha 90.0 _cell_angle_beta 63.2577 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.775732240 0.731967240 0.752010790 C2 C 0.853177200 0.560660810 1.249455990 C3 C 0.893986450 1.087890420 0.631688960 C4 C 0.827441100 0.555907550 0.868132040 C5 C 0.845585720 0.517697940 0.991324230 C6 C 0.990053650 1.151769070 0.314655030 C7 C 0.808784220 0.938228040 0.822356170 C8 C 0.932909080 1.212206570 0.598997280 C9 C 0.834259390 0.599911250 1.118862950 C10 C 0.905083280 1.003782750 0.506040710 C11 C 0.893036940 0.358766130 1.106317830 C12 C 0.804518060 0.721085880 1.121888900 C13 C 0.693620400 0.771677560 0.847387000 C14 C 0.867872750 0.886148330 0.538429940 C15 C 0.754268270 0.885720270 0.986402660 C16 C 0.786779230 0.758541750 1.001753720 C17 C 0.561900120 0.779262510 0.918280530 C18 C 0.798424530 0.675055730 0.874365430 C19 C 0.634708830 0.733604810 0.818514020 C20 C 0.820419760 0.854640030 0.695069050 C21 C 0.472948120 0.911261230 1.151532530 C22 C 0.845147240 1.053003380 0.790516800 C23 C 0.610814820 0.899678790 1.072015850 C24 C 0.681915230 0.855218090 0.974761350 C25 C 0.549476930 0.862491780 1.045531240 C26 C 0.430188810 0.785504520 0.987158400 C27 C 0.981864370 1.236917580 0.429829470 C28 C 0.883533100 0.433142360 1.232244500 C29 C 0.414410420 0.865675860 1.111459840 N1 N 0.953181730 1.038375010 0.349859970 N2 N 0.874879420 0.398518390 0.988648910 N3 N 0.501430200 0.742841270 0.892496250 H1 H 0.784733190 0.667516460 0.653750990 H2 H 0.961037940 0.978048570 0.260140780 H3 H 0.836400040 0.491740740 0.770233440 H4 H 0.882941250 0.339850480 0.897272410 H5 H 0.796476940 0.782131570 1.221686450 H6 H 0.876821360 0.821920120 0.440594180 H7 H 0.745286770 0.950076830 1.084507410 H8 H 0.643694500 0.669412610 0.720622980 H9 H 0.837804490 1.119846080 0.884533590 H10 H 0.599391460 0.963845240 1.170940580 H11 H 0.510448840 0.683282210 0.801374310 H12 H 0.357455290 0.897754370 1.184151690 H13 H 0.898443010 0.398963870 1.323435450 H14 H 1.011819420 1.325839090 0.398136820 H15 H 0.915493970 0.263790130 1.091514190 H16 H 1.026161810 1.168457450 0.188382060 H17 H 0.387452270 0.750629790 0.955577200 O1 O 0.923989110 1.286825130 0.706896730 O2 O 0.460968120 0.983922200 1.263066340 O3 O 0.843737110 0.630977770 1.361646030 #END data_TH1_02046 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 +z,+x,+y 3 +y,+z,+x 4 -x,-y,-z 5 -z,-x,-y 6 -y,-z,-x _cell_length_a 15.5801 _cell_length_b 15.5801 _cell_length_c 15.5801 _cell_angle_alpha 90.3269 _cell_angle_beta 90.3269 _cell_angle_gamma 90.3269 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.505557130 0.233859230 0.716781490 C2 C 0.686209000 -0.066370330 0.592946650 C3 C 0.709226880 0.357218170 0.860960910 C4 C 0.548584880 0.135365420 0.589847100 C5 C 0.593304840 0.061893040 0.562211860 C6 C 0.750258520 0.529775990 0.837023640 C7 C 0.621470850 0.234030480 0.823948470 C8 C 0.780203770 0.395553580 0.912901960 C9 C 0.638818200 0.011253530 0.621334700 C10 C 0.663442740 0.406514890 0.800906560 C11 C 0.635881690 -0.032429050 0.447588700 C12 C 0.639140150 0.034944780 0.708630930 C13 C 0.447961320 0.196936030 0.786654210 C14 C 0.596245410 0.369500100 0.752008430 C15 C 0.589196020 0.141348290 0.827349890 C16 C 0.595532840 0.106634280 0.735718590 C17 C 0.316905470 0.170200670 0.862608620 C18 C 0.550074610 0.156928530 0.675681990 C19 C 0.360802920 0.208943340 0.793929250 C20 C 0.576000870 0.284252580 0.763860350 C21 C 0.315745500 0.078811730 0.995585370 C22 C 0.687034770 0.270266690 0.871619810 C23 C 0.450410860 0.108896140 0.913741290 C24 C 0.493361470 0.146663710 0.846753830 C25 C 0.361349880 0.119983730 0.922895450 C26 C 0.184920580 0.144269090 0.937691810 C27 C 0.796788860 0.485993630 0.895794240 C28 C 0.680861670 -0.083847760 0.501067350 C29 C 0.223787230 0.095252880 0.997820080 N1 N 0.685430480 0.492067040 0.790556420 N2 N 0.593120980 0.038430480 0.476341780 N3 N 0.229262820 0.181005780 0.871786580 H1 H 0.470499420 0.272641530 0.670430890 H2 H 0.652584290 0.527220470 0.747550730 H3 H 0.513658910 0.174014770 0.543699360 H4 H 0.560516720 0.074760370 0.434149070 H5 H 0.674785720 -0.005366640 0.752522050 H6 H 0.561307730 0.408105310 0.705832080 H7 H 0.624206580 0.102628280 0.873629040 H8 H 0.325902970 0.247581980 0.747752780 H9 H 0.723505670 0.234062450 0.918363690 H10 H 0.482761150 0.069877480 0.961215180 H11 H 0.197590580 0.216964340 0.828575710 H12 H 0.186933820 0.067067840 1.049201810 H13 H 0.714027350 -0.139466640 0.476352970 H14 H 0.847694450 0.517644000 0.931541070 H15 H 0.631168610 -0.044390400 0.379164810 H16 H 0.761641250 0.596977240 0.823442330 H17 H 0.116688310 0.157191640 0.938297030 O1 O 0.820899610 0.353636350 0.965568140 O2 O 0.353352290 0.034817700 1.048826440 O3 O 0.726290490 -0.111335650 0.643497010 #END data_TH1_02047 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,1/2-z 3 -x,1/2+y,-z 4 1/2-x,-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,1/2+z 7 +x,1/2-y,+z 8 1/2+x,+y,1/2-z _cell_length_a 13.45 _cell_length_b 47.6158 _cell_length_c 10.6985 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.526708940 0.422287980 0.745247770 C2 C 0.178087720 0.483606450 0.910420450 C3 C 0.388206580 0.345163600 0.625080250 C4 C 0.420349210 0.467608740 0.739116210 C5 C 0.334777750 0.481834210 0.781399310 C6 C 0.426683210 0.322264350 0.390218540 C7 C 0.416408200 0.381888310 0.776730170 C8 C 0.337851130 0.318511190 0.589861180 C9 C 0.268560770 0.468812570 0.865179330 C10 C 0.453956400 0.358665310 0.542229890 C11 C 0.232209190 0.523203880 0.780343820 C12 C 0.288884000 0.441335410 0.906327940 C13 C 0.576449900 0.414062310 0.868285220 C14 C 0.501308400 0.383929290 0.576615960 C15 C 0.405491060 0.397750830 0.900085390 C16 C 0.372362990 0.427418800 0.865154890 C17 C 0.708842520 0.409624360 1.017579590 C18 C 0.438258520 0.440736910 0.781029150 C19 C 0.674481020 0.418551960 0.899576770 C20 C 0.482275510 0.395232360 0.692651950 C21 C 0.679462610 0.386816910 1.226968770 C22 C 0.370262200 0.357230930 0.743011270 C23 C 0.544298790 0.392031200 1.067594380 C24 C 0.510632570 0.400729190 0.952461480 C25 C 0.644074230 0.396322310 1.102270520 C26 C 0.842509920 0.405394270 1.165690110 C27 C 0.362701410 0.308226690 0.465411960 C28 C 0.165582280 0.511895870 0.860832990 C29 C 0.784160480 0.392486590 1.251399370 N1 N 0.471466080 0.346740040 0.426235390 N2 N 0.314570150 0.508873350 0.741044300 N3 N 0.806995160 0.413816330 1.051957700 H1 H 0.577520390 0.432573430 0.680335980 H2 H 0.518540520 0.356436470 0.367102190 H3 H 0.470978960 0.477845770 0.674456170 H4 H 0.362048630 0.518149560 0.681092050 H5 H 0.236454290 0.431895180 0.970797630 H6 H 0.551925940 0.394181840 0.511989330 H7 H 0.354751930 0.387480190 0.964891170 H8 H 0.725075230 0.428796010 0.834894710 H9 H 0.319264770 0.346321600 0.804641590 H10 H 0.496329630 0.381729490 1.134879190 H11 H 0.853208780 0.423338380 0.991211940 H12 H 0.814465490 0.386069360 1.340576820 H13 H 0.101128860 0.523770170 0.890177810 H14 H 0.328451800 0.288908300 0.434213650 H15 H 0.224176180 0.544184470 0.742537910 H16 H 0.446044080 0.314950070 0.297490020 H17 H 0.920437020 0.409782620 1.182163910 O1 O 0.280259400 0.306424080 0.660767820 O2 O 0.624160020 0.375172810 1.302098160 O3 O 0.119435110 0.472609440 0.983436160 #END data_TH1_02048 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 +z,+x,+y 3 +y,+z,+x 4 -x,-y,-z 5 -z,-x,-y 6 -y,-z,-x _cell_length_a 20.1228 _cell_length_b 20.1228 _cell_length_c 20.1228 _cell_angle_alpha 115.1781 _cell_angle_beta 115.1781 _cell_angle_gamma 115.1781 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.016702730 0.183065120 0.800131880 C2 C -0.243158270 -0.271614570 0.537895200 C3 C -0.031311810 0.177017310 0.566440800 C4 C -0.134940650 0.003198790 0.724795760 C5 C -0.196487720 -0.107128370 0.660279510 C6 C -0.096752560 0.263190660 0.522721060 C7 C 0.015807930 0.138179720 0.665537710 C8 C -0.046262490 0.172169910 0.484898940 C9 C -0.178762750 -0.155348290 0.606146700 C10 C -0.049612580 0.223944310 0.620724390 C11 C -0.336431770 -0.276967480 0.587190290 C12 C -0.098615180 -0.091884600 0.617243910 C13 C 0.133595860 0.240624550 0.878753570 C14 C -0.035168630 0.228116730 0.697909810 C15 C 0.051042980 0.095875350 0.700907960 C16 C -0.038470780 0.015805350 0.680173850 C17 C 0.319652110 0.373051070 1.051802090 C18 C -0.057081400 0.063234520 0.734110180 C19 C 0.215714820 0.329420710 0.990790160 C20 C -0.002837460 0.185536200 0.719478410 C21 C 0.448643730 0.371996930 1.062662830 C22 C 0.001674250 0.134183130 0.590231840 C23 C 0.253807930 0.235984090 0.884580200 C24 C 0.152314910 0.193295610 0.824899470 C25 C 0.339375140 0.326692270 0.999183970 C26 C 0.505669550 0.506457280 1.225979370 C27 C -0.080535330 0.219238810 0.467696900 C28 C -0.323475020 -0.328260220 0.533037490 C29 C 0.530046980 0.465793350 1.180487230 N1 N -0.082072680 0.266027730 0.597138360 N2 N -0.275434690 -0.169793740 0.649185230 N3 N 0.404019390 0.462320350 1.164593410 H1 H 0.002303700 0.219613000 0.841721910 H2 H -0.095119920 0.299568880 0.636077540 H3 H -0.149259360 0.039634190 0.766233620 H4 H -0.287984420 -0.135125490 0.687985990 H5 H -0.086956700 -0.131409060 0.574529880 H6 H -0.049501970 0.264513090 0.739356400 H7 H 0.065413730 0.059379750 0.659373470 H8 H 0.201347120 0.365810260 1.032191070 H9 H 0.015099840 0.098617700 0.547060700 H10 H 0.271621120 0.202186270 0.846534220 H11 H 0.389724640 0.495361960 1.202072990 H12 H 0.611263560 0.502540780 1.231267270 H13 H -0.373008130 -0.413150990 0.484635210 H14 H -0.092841470 0.218213000 0.409306750 H15 H -0.395654080 -0.317697610 0.584566010 H16 H -0.122211410 0.298530620 0.511031630 H17 H 0.565056740 0.576069600 1.313329720 O1 O -0.030743180 0.131566230 0.436687830 O2 O 0.467476620 0.332758420 1.018299100 O3 O -0.228947590 -0.315154140 0.490025810 #END data_TH1_02049 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,+z 3 1/4-x,1/4+y,1/4+z 4 1/4+x,1/4-y,1/4+z 5 +x,1/2+y,1/2+z 6 -x,1/2-y,1/2+z 7 1/4-x,3/4+y,3/4+z 8 1/4+x,3/4-y,3/4+z 9 1/2+x,+y,1/2+z 10 1/2-x,-y,1/2+z 11 3/4-x,1/4+y,3/4+z 12 3/4+x,1/4-y,3/4+z 13 1/2+x,1/2+y,+z 14 1/2-x,1/2-y,+z 15 3/4-x,3/4+y,1/4+z 16 3/4+x,3/4-y,1/4+z _cell_length_a 47.8821 _cell_length_b 22.4916 _cell_length_c 10.8815 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.758219580 0.482270960 0.279046070 C2 C 0.709946960 0.314497900 0.623539870 C3 C 0.824523890 0.374311630 0.129902780 C4 C 0.714564810 0.428082520 0.363919780 C5 C 0.703612530 0.386992920 0.449093750 C6 C 0.831864980 0.361667400 -0.122874400 C7 C 0.798804240 0.416509740 0.299769540 C8 C 0.847828090 0.336405100 0.084955070 C9 C 0.721257970 0.357911670 0.533288360 C10 C 0.806477350 0.403327370 0.047272970 C11 C 0.664046180 0.334986010 0.532623990 C12 C 0.750053720 0.370390860 0.531382530 C13 C 0.773676470 0.525567600 0.363153920 C14 C 0.784449200 0.439173100 0.090920600 C15 C 0.791280930 0.429111030 0.433690200 C16 C 0.760780180 0.410479230 0.448314870 C17 C 0.787113860 0.620287950 0.446068340 C18 C 0.742830120 0.439380220 0.364266010 C19 C 0.771293120 0.586579080 0.361869790 C20 C 0.780832350 0.445405130 0.215803840 C21 C 0.821869960 0.627190680 0.619467750 C22 C 0.820293630 0.381543410 0.257002040 C23 C 0.807067960 0.529687080 0.529318640 C24 C 0.791643980 0.496715540 0.447203230 C25 C 0.805083210 0.592109600 0.530246900 C26 C 0.800279030 0.715617430 0.527700310 C27 C 0.849949460 0.332568680 -0.048423370 C28 C 0.679850690 0.305522450 0.615977290 C29 C 0.817932630 0.691315190 0.610978970 N1 N 0.810691750 0.396124800 -0.077754630 N2 N 0.675284370 0.374611410 0.451167760 N3 N 0.785205900 0.681725260 0.447188040 H1 H 0.744360510 0.504553230 0.214216260 H2 H 0.797754120 0.416928200 -0.136712990 H3 H 0.700767640 0.450285760 0.299326040 H4 H 0.662697490 0.395468670 0.390836640 H5 H 0.763078240 0.347264150 0.597368940 H6 H 0.770639290 0.461376320 0.026379420 H7 H 0.805119250 0.406858710 0.498415650 H8 H 0.757487920 0.608760250 0.297276890 H9 H 0.834545900 0.358619450 0.318203950 H10 H 0.821088530 0.509342070 0.595267380 H11 H 0.772335380 0.701794610 0.386873740 H12 H 0.829572520 0.719328910 0.673452330 H13 H 0.670338440 0.274437100 0.679213300 H14 H 0.866489520 0.305635970 -0.086932410 H15 H 0.641661470 0.328905220 0.525642550 H16 H 0.833112070 0.359350670 -0.222150910 H17 H 0.797081770 0.763148830 0.520030410 O1 O 0.863781620 0.310727490 0.155524030 O2 O 0.837660700 0.603453060 0.693559340 O3 O 0.724989610 0.288671220 0.697660350 #END data_TH1_02050 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,1/2+y,1/2-z 4 1/2-x,-y,1/2+z _cell_length_a 20.2757 _cell_length_b 15.1934 _cell_length_c 11.144 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.931205950 0.715205220 0.955950940 C2 C 1.196377250 0.601329330 0.837815360 C3 C 0.848824560 0.468652930 1.075894550 C4 C 1.057418750 0.736503980 0.976835670 C5 C 1.121100730 0.706814340 0.946085090 C6 C 0.782753090 0.454998480 1.294458550 C7 C 0.907785300 0.557814650 0.932047420 C8 C 0.821660940 0.381583460 1.111547540 C9 C 1.129466640 0.633238950 0.870866550 C10 C 0.841549300 0.542865690 1.150319720 C11 C 1.238834150 0.722438860 0.961328060 C12 C 1.073311500 0.589544460 0.826614620 C13 C 0.899760690 0.727993910 0.832605380 C14 C 0.867498530 0.625113390 1.115602050 C15 C 0.945329010 0.579044340 0.816774790 C16 C 1.011120090 0.618426210 0.856536270 C17 C 0.840532860 0.803147200 0.676645760 C18 C 1.003407650 0.692401520 0.932148030 C19 C 0.866808900 0.801952620 0.793779930 C20 C 0.900132950 0.631822480 1.007619190 C21 C 0.820313190 0.730441360 0.476687530 C22 C 0.882423590 0.477593020 0.966076510 C23 C 0.881739580 0.655324080 0.642638760 C24 C 0.907414650 0.654038860 0.756936230 C25 C 0.847810650 0.729943430 0.600387260 C26 C 0.781083580 0.879616290 0.521719160 C27 C 0.788028840 0.381114800 1.227132460 C28 C 1.250306810 0.652186130 0.889480590 C29 C 0.786344310 0.811491820 0.443915160 N1 N 0.808462250 0.533864060 1.258341830 N2 N 1.176455330 0.749668250 0.989519820 N3 N 0.807113340 0.876484790 0.634823890 H1 H 0.925285830 0.772280840 1.014297520 H2 H 0.803313220 0.587052530 1.311454100 H3 H 1.051499810 0.793351180 1.034953570 H4 H 1.170353560 0.802295770 1.043332060 H5 H 1.081416350 0.533121260 0.768936180 H6 H 0.861613680 0.681982980 1.173690830 H7 H 0.951240550 0.522050770 0.758524330 H8 H 0.860916860 0.858790920 0.851923040 H9 H 0.887189920 0.419221130 0.910820300 H10 H 0.886497980 0.600048790 0.581748510 H11 H 0.801963450 0.928789810 0.689542470 H12 H 0.765210720 0.815976620 0.355014940 H13 H 1.300245540 0.632266440 0.868837970 H14 H 0.767162480 0.319688580 1.258184770 H15 H 1.278258800 0.761021050 1.000511690 H16 H 0.757952050 0.455927570 1.380538800 H17 H 0.756036740 0.940338830 0.498980550 O1 O 0.827507140 0.316098440 1.047920750 O2 O 0.826122460 0.667265500 0.408849470 O3 O 1.204699950 0.537291470 0.772388950 #END data_TH1_02051 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,1/2+z 3 1/2-x,1/2+y,1/2+z 4 1/2+x,1/2-y,+z _cell_length_a 33.9222 _cell_length_b 10.6674 _cell_length_c 9.1289 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.867148070 0.540428470 0.655067660 C2 C 0.824910220 0.363055020 1.234717600 C3 C 0.984972910 0.673581690 0.741082640 C4 C 0.840043700 0.363077750 0.820585160 C5 C 0.830119810 0.323354460 0.963209410 C6 C 1.048507030 0.601366830 0.566780700 C7 C 0.915334210 0.663152910 0.794882940 C8 C 1.024782180 0.723142810 0.777097850 C9 C 0.835273430 0.403904170 1.083812940 C10 C 0.979238970 0.591982570 0.621812110 C11 C 0.805250050 0.163072420 1.123772910 C12 C 0.850503400 0.524935730 1.060199340 C13 C 0.843307580 0.661335850 0.641138930 C14 C 0.941357050 0.545570360 0.588651170 C15 C 0.876959530 0.691112000 0.876136100 C16 C 0.860206800 0.563863790 0.921076100 C17 C 0.798791960 0.808675070 0.530722810 C18 C 0.854883720 0.482047130 0.800910350 C19 C 0.818758230 0.692793970 0.526765540 C20 C 0.909980770 0.581277010 0.674791930 C21 C 0.782926490 1.013553200 0.655028730 C22 C 0.952328430 0.708363240 0.827081010 C23 C 0.829111100 0.856313040 0.764894500 C24 C 0.848623790 0.743254480 0.761214810 C25 C 0.803825740 0.891104330 0.649649140 C26 C 0.754132300 0.954886300 0.418160990 C27 C 1.056036990 0.680065020 0.679798770 C28 C 0.809476750 0.235813170 1.244360040 C29 C 0.757668700 1.038368040 0.529173990 N1 N 1.011421160 0.557916840 0.537382030 N2 N 0.815134770 0.204290150 0.986790450 N3 N 0.773892750 0.843171530 0.417459450 H1 H 0.863036820 0.477260230 0.562397840 H2 H 1.007250400 0.499521710 0.452091810 H3 H 0.835954380 0.300185890 0.728249290 H4 H 0.811473710 0.146808770 0.900337490 H5 H 0.854122730 0.584672620 1.155312800 H6 H 0.937247900 0.482647620 0.496356050 H7 H 0.881067480 0.754180680 0.968667790 H8 H 0.814671670 0.629855870 0.434471010 H9 H 0.957722190 0.771315860 0.918114190 H10 H 0.832357520 0.921837730 0.854849950 H11 H 0.770335000 0.784047120 0.332472240 H12 H 0.741645250 1.125993440 0.526531790 H13 H 0.801390630 0.200496870 1.351273860 H14 H 1.085707040 0.712802560 0.700236760 H15 H 0.793833260 0.068339830 1.128777280 H16 H 1.071340190 0.568362190 0.493346370 H17 H 0.735513740 0.971678970 0.323783380 O1 O 1.030388100 0.794352880 0.880644680 O2 O 0.786935140 1.086725750 0.757727540 O3 O 0.829198770 0.431880940 1.341290550 #END data_TH1_02052 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 17.6436 _cell_length_b 13.4742 _cell_length_c 29.6874 _cell_angle_alpha 90.0 _cell_angle_beta 83.2407 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.433333300 0.850381150 0.105558580 C2 C 0.469630880 0.647473700 -0.067924790 C3 C 0.607168060 0.701380680 0.170958710 C4 C 0.451755140 0.859572770 0.017811170 C5 C 0.460442790 0.807568890 -0.023691310 C6 C 0.715883180 0.807414260 0.212176240 C7 C 0.497327240 0.701080680 0.129478670 C8 C 0.665420010 0.645148330 0.192876670 C9 C 0.460519520 0.703121110 -0.024367400 C10 C 0.606524320 0.805834890 0.170875730 C11 C 0.477611270 0.810245420 -0.105254730 C12 C 0.451798760 0.651089740 0.017019220 C13 C 0.359311180 0.806114080 0.129058670 C14 C 0.551010700 0.858394700 0.149995200 C15 C 0.433288650 0.657317240 0.105236260 C16 C 0.443315910 0.701721200 0.057557890 C17 C 0.233014550 0.806203690 0.169311360 C18 C 0.443333480 0.806617040 0.057760030 C19 C 0.297242200 0.858644730 0.148931690 C20 C 0.497316790 0.805976370 0.129639040 C21 C 0.164808360 0.645645190 0.190769730 C22 C 0.551550770 0.649906020 0.149876690 C23 C 0.296507570 0.650159470 0.148801440 C24 C 0.359245470 0.701217510 0.128896770 C25 C 0.232212800 0.701751300 0.169383770 C26 C 0.106546740 0.808018890 0.209631820 C27 C 0.719688690 0.707074070 0.213461440 C28 C 0.478183290 0.709943620 -0.108282510 C29 C 0.102090290 0.707687150 0.210877240 N1 N 0.661331660 0.856287310 0.191648370 N2 N 0.469054280 0.858571300 -0.064473770 N3 N 0.169662320 0.856775140 0.189596550 H1 H 0.433355580 0.931312760 0.105693570 H2 H 0.660763300 0.931026890 0.191549170 H3 H 0.451776490 0.940186460 0.017960900 H4 H 0.468986900 0.933304930 -0.063909850 H5 H 0.452108250 0.570723050 0.015345530 H6 H 0.551010880 0.939008670 0.150121200 H7 H 0.433272620 0.576508020 0.105101250 H8 H 0.297284880 0.939258530 0.149062930 H9 H 0.553591550 0.569518620 0.150526520 H10 H 0.294105940 0.569776440 0.149429790 H11 H 0.170360360 0.931513460 0.189505630 H12 H 0.051358710 0.671289020 0.226990830 H13 H 0.485066040 0.673891790 -0.141059580 H14 H 0.763544500 0.670583030 0.229964370 H15 H 0.483874740 0.857870470 -0.134853650 H16 H 0.755688530 0.854640400 0.227278130 H17 H 0.060543500 0.855329940 0.224382810 O1 O 0.666947520 0.554078330 0.193298930 O2 O 0.163013510 0.554578520 0.191197390 O3 O 0.469871850 0.556419120 -0.069226120 #END data_TH1_02053 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,1/2-z 3 -x,1/2+y,-z 4 1/2-x,-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,1/2+z 7 +x,1/2-y,+z 8 1/2+x,+y,1/2-z _cell_length_a 10.3669 _cell_length_b 47.4464 _cell_length_c 14.4821 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.313351040 0.092807370 0.299574990 C2 C 0.665412580 -0.001342140 0.340919670 C3 C 0.581835960 0.161852810 0.324496290 C4 C 0.401390820 0.045208610 0.238813540 C5 C 0.488409370 0.022685610 0.251229210 C6 C 0.588949620 0.205235940 0.194800270 C7 C 0.488426060 0.118125870 0.377624530 C8 C 0.676881510 0.184990710 0.337449420 C9 C 0.573231920 0.022297300 0.327104860 C10 C 0.496983630 0.161699320 0.248629130 C11 C 0.575024980 -0.021551140 0.199003430 C12 C 0.570103220 0.044737300 0.390603640 C13 C 0.242585790 0.093181180 0.392092040 C14 C 0.407229320 0.139653110 0.237039600 C15 C 0.469140040 0.092594140 0.440391280 C16 C 0.485241800 0.066737790 0.378594550 C17 C 0.060781320 0.093917100 0.494816770 C18 C 0.400567660 0.066868120 0.302103300 C19 C 0.110867490 0.093600420 0.404303500 C20 C 0.403754420 0.118226950 0.301132000 C21 C 0.092250160 0.094136910 0.667405670 C22 C 0.575960370 0.139661330 0.388826500 C23 C 0.278113510 0.093373600 0.556925950 C24 C 0.327170280 0.093065590 0.468634880 C25 C 0.143949010 0.093805670 0.571634260 C26 C -0.122671080 0.094661830 0.596427410 C27 C 0.673175740 0.206653290 0.266145070 C28 C 0.659066580 -0.023214510 0.270402780 C29 C -0.048089540 0.094576840 0.673215140 N1 N 0.502995330 0.183566220 0.185433660 N2 N 0.491730590 0.000576370 0.188842120 N3 N -0.071207490 0.094345470 0.509504420 H1 H 0.248049220 0.092897330 0.240542970 H2 H 0.442188820 0.183413990 0.131201110 H3 H 0.336331670 0.045306920 0.180021250 H4 H 0.430956940 0.000898490 0.134598690 H5 H 0.636633740 0.043814290 0.448269670 H6 H 0.342165150 0.139733860 0.178249780 H7 H 0.534350600 0.092505320 0.499329820 H8 H 0.045848760 0.093691820 0.345488190 H9 H 0.642577840 0.140396040 0.446470230 H10 H 0.339545380 0.093300460 0.617496390 H11 H -0.130537540 0.094424780 0.454438580 H12 H -0.091712840 0.094836890 0.741049450 H13 H 0.723771590 -0.040997960 0.276530070 H14 H 0.740021410 0.224074500 0.271631350 H15 H 0.568902740 -0.037594080 0.145970910 H16 H 0.584774720 0.221127210 0.141183770 H17 H -0.227064600 0.094986020 0.599372940 O1 O 0.751697770 0.185500510 0.403122780 O2 O 0.163170110 0.094054990 0.735278050 O3 O 0.740161670 -0.002062460 0.406611050 #END data_TH1_02054 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 +z,+x,+y 3 +y,+z,+x 4 -x,-y,-z 5 -z,-x,-y 6 -y,-z,-x _cell_length_a 22.1131 _cell_length_b 22.1131 _cell_length_c 22.1131 _cell_angle_alpha 117.2939 _cell_angle_beta 117.2939 _cell_angle_gamma 117.2939 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.450421250 0.178595090 0.465759150 C2 C 0.681251070 0.166973030 0.717964220 C3 C 0.435352290 0.057245090 0.233811400 C4 C 0.446126420 0.103828540 0.528084000 C5 C 0.505090230 0.103172510 0.590430330 C6 C 0.210294530 -0.141062080 -0.027655910 C7 C 0.547107060 0.191956820 0.435567220 C8 C 0.437121190 0.020459570 0.159755140 C9 C 0.618205590 0.166994940 0.651899090 C10 C 0.322945270 -0.006154690 0.173963460 C11 C 0.507405270 0.037221720 0.651717010 C12 C 0.671867530 0.231649840 0.650337910 C13 C 0.560187680 0.321779960 0.572257120 C14 C 0.322371220 0.029538310 0.245130440 C15 C 0.659439250 0.297284900 0.578652490 C16 C 0.614448470 0.232387700 0.589531060 C17 C 0.665612510 0.519634060 0.709738890 C18 C 0.500883630 0.167923640 0.528174260 C19 C 0.555185590 0.386767600 0.609145820 C20 C 0.433578830 0.127511860 0.374295360 C21 C 0.896394750 0.725162710 0.877859400 C22 C 0.547489920 0.156993920 0.365955800 C23 C 0.781473010 0.516013120 0.731805240 C24 C 0.673787120 0.386332120 0.633640060 C25 C 0.779346410 0.585066200 0.771664880 C26 C 0.769309900 0.716701240 0.846387560 C27 C 0.315040580 -0.084061820 0.023983760 C28 C 0.616184690 0.096638830 0.712581850 C29 C 0.881636690 0.785329090 0.909883850 N1 N 0.212736270 -0.104284310 0.043904840 N2 N 0.452486600 0.039601770 0.592099870 N3 N 0.663801620 0.587839600 0.749163140 H1 H 0.362798530 0.128835720 0.418429760 H2 H 0.132415340 -0.149516050 0.001278980 H3 H 0.358844740 0.054273320 0.480925340 H4 H 0.371542080 -0.006006940 0.548050210 H5 H 0.758970100 0.279837430 0.698512500 H6 H 0.235114770 -0.019998900 0.198027370 H7 H 0.746923810 0.346960130 0.625901630 H8 H 0.467888970 0.337173150 0.561976460 H9 H 0.632429430 0.203894560 0.409175830 H10 H 0.870488860 0.569165930 0.781400720 H11 H 0.582318090 0.540826600 0.704717490 H12 H 0.963420150 0.887193740 0.986395150 H13 H 0.657301890 0.093002380 0.758865620 H14 H 0.310048400 -0.115351270 -0.035177350 H15 H 0.457735900 -0.015462550 0.646728560 H16 H 0.118796820 -0.218835710 -0.128297190 H17 H 0.756532750 0.759724190 0.868823910 O1 O 0.534148580 0.074544850 0.210177260 O2 O 0.996465160 0.783934360 0.933026500 O3 O 0.779885040 0.222016140 0.772064820 #END data_TH1_02055 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,+z 3 1/4-x,1/4+y,1/4+z 4 1/4+x,1/4-y,1/4+z 5 +x,1/2+y,1/2+z 6 -x,1/2-y,1/2+z 7 1/4-x,3/4+y,3/4+z 8 1/4+x,3/4-y,3/4+z 9 1/2+x,+y,1/2+z 10 1/2-x,-y,1/2+z 11 3/4-x,1/4+y,3/4+z 12 3/4+x,1/4-y,3/4+z 13 1/2+x,1/2+y,+z 14 1/2-x,1/2-y,+z 15 3/4-x,3/4+y,1/4+z 16 3/4+x,3/4-y,1/4+z _cell_length_a 36.3729 _cell_length_b 32.6462 _cell_length_c 11.5269 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.473497590 0.415958810 0.073005740 C2 C 0.434386250 0.481578630 -0.377956590 C3 C 0.584663690 0.460961800 0.100615760 C4 C 0.428079090 0.457103680 -0.054917350 C5 C 0.419517680 0.472558430 -0.165900840 C6 C 0.608659460 0.503111130 0.296823650 C7 C 0.536002440 0.425888190 -0.001674780 C8 C 0.623362420 0.475594680 0.104227100 C9 C 0.443127950 0.465437360 -0.260518780 C10 C 0.560504160 0.468101550 0.193830910 C11 C 0.378656660 0.510408270 -0.290049300 C12 C 0.475483360 0.442635820 -0.242912000 C13 C 0.478783790 0.370392830 0.047876030 C14 C 0.523864540 0.454080980 0.189479090 C15 C 0.517599110 0.402371850 -0.100446870 C16 C 0.483884460 0.427529680 -0.134652440 C17 C 0.470542110 0.297950640 0.072980510 C18 C 0.459936260 0.434898840 -0.040370260 C19 C 0.462742660 0.338477930 0.107369860 C20 C 0.512024870 0.433259790 0.092530760 C21 C 0.502780990 0.247546940 -0.057761800 C22 C 0.571754530 0.439593530 0.002726940 C23 C 0.510321660 0.323412290 -0.079803120 C24 C 0.502742580 0.362986920 -0.046356960 C25 C 0.494350960 0.290154070 -0.020709250 C26 C 0.461900660 0.225527720 0.099685810 C27 C 0.633282440 0.497268960 0.210243220 C28 C 0.400155510 0.504667040 -0.384602490 C29 C 0.484530800 0.215923760 0.010424070 N1 N 0.573286590 0.489140170 0.290046180 N2 N 0.387700680 0.495016250 -0.183486160 N3 N 0.454868610 0.265159580 0.130979000 H1 H 0.455011220 0.421656080 0.145717290 H2 H 0.555952510 0.494214140 0.356645230 H3 H 0.409673440 0.462772590 0.017533030 H4 H 0.370847880 0.500076460 -0.115660130 H5 H 0.493082780 0.437692650 -0.317502360 H6 H 0.505440870 0.459748920 0.261884570 H7 H 0.536058910 0.396686120 -0.173046820 H8 H 0.444332000 0.344163370 0.179797180 H9 H 0.591034450 0.434591100 -0.067571710 H10 H 0.528530040 0.316387200 -0.151543810 H11 H 0.437841170 0.270809360 0.197992630 H12 H 0.489547850 0.184262520 -0.012213440 H13 H 0.392247900 0.517238210 -0.467751050 H14 H 0.661077600 0.508699170 0.218199180 H15 H 0.353134310 0.527465720 -0.293306380 H16 H 0.615523500 0.519135620 0.376206470 H17 H 0.448101750 0.202459350 0.151318860 O1 O 0.644846800 0.469683610 0.023829270 O2 O 0.523475650 0.240115320 -0.139203280 O3 O 0.454623460 0.475710490 -0.461538680 #END data_TH1_02056 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,+y,1/2-z 4 1/2-x,1/2-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,-y,1/2+z 8 1/2+x,1/2+y,1/2-z _cell_length_a 17.9545 _cell_length_b 31.525 _cell_length_c 13.6376 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.315720610 0.907912130 0.903297480 C2 C 0.595406480 0.943213700 1.099764160 C3 C 0.165253470 0.976532400 1.092119870 C4 C 0.452339340 0.933970320 0.894014090 C5 C 0.519396910 0.942164750 0.944380530 C6 C 0.062038130 1.033945500 1.016621770 C7 C 0.264659030 0.926300660 1.064587640 C8 C 0.115100150 0.999066120 1.161519050 C9 C 0.524980660 0.934694990 1.045866870 C10 C 0.161066840 0.983841050 0.990454790 C11 C 0.646627600 0.965981380 0.941463820 C12 C 0.462611960 0.918902950 1.096589910 C13 C 0.301114200 0.861623690 0.930292410 C14 C 0.208895420 0.962290140 0.925318490 C15 C 0.324591260 0.893840850 1.090893020 C16 C 0.397117870 0.910888370 1.047553930 C17 C 0.272673830 0.788143000 0.902872390 C18 C 0.392256350 0.918525260 0.945629050 C19 C 0.284724060 0.829329830 0.865814110 C20 C 0.259873510 0.933930310 0.962654160 C21 C 0.264702430 0.736775860 1.044130160 C22 C 0.217930460 0.947362230 1.128051300 C23 C 0.294150280 0.813735350 1.068245570 C24 C 0.305924490 0.853954280 1.032208890 C25 C 0.277299670 0.780077820 1.004197910 C26 C 0.244098980 0.714686420 0.873739080 C27 C 0.063172780 1.028381240 1.115090120 C28 C 0.655704040 0.959495740 1.038912000 C29 C 0.247710750 0.704794300 0.970269570 N1 N 0.109172560 1.012566920 0.955311450 N2 N 0.580861520 0.957716050 0.894663980 N3 N 0.256074200 0.754958740 0.840020520 H1 H 0.312001220 0.913812650 0.824659030 H2 H 0.106273050 1.017747050 0.882540330 H3 H 0.448610010 0.939844480 0.815685160 H4 H 0.576739840 0.963039840 0.822050630 H5 H 0.468707040 0.913493450 1.174675250 H6 H 0.205210810 0.968157460 0.846983080 H7 H 0.328303550 0.887952560 1.169414000 H8 H 0.281018550 0.835218500 0.787489050 H9 H 0.219750220 0.942443500 1.206683780 H10 H 0.297302140 0.806489570 1.145836240 H11 H 0.252791420 0.760801870 0.767546500 H12 H 0.237949340 0.672626100 0.994659750 H13 H 0.708440590 0.966345400 1.073817110 H14 H 0.025159140 1.045772760 1.161658760 H15 H 0.690775230 0.978050310 0.895074140 H16 H 0.023866940 1.055579000 0.980813330 H17 H 0.231554130 0.691359540 0.817810110 O1 O 0.117900280 0.993138320 1.250401270 O2 O 0.268463980 0.729103890 1.132234310 O3 O 0.601378710 0.936920670 1.188239940 #END data_TH1_02057 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,+y,1/2-z 4 1/2-x,1/2-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,-y,1/2+z 8 1/2+x,1/2+y,1/2-z _cell_length_a 19.5678 _cell_length_b 11.0696 _cell_length_c 24.3625 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.215681500 0.432734670 0.641368550 C2 C -0.046468250 0.630771620 0.576283590 C3 C 0.283876940 0.291488520 0.485695560 C4 C 0.131486200 0.613225260 0.639780010 C5 C 0.067275670 0.658117780 0.623235800 C6 C 0.413054620 0.345606000 0.444200450 C7 C 0.199757190 0.313211700 0.557576960 C8 C 0.304005240 0.239627130 0.431761350 C9 C 0.021386180 0.584426950 0.593942720 C10 C 0.328747240 0.366318950 0.515407400 C11 C -0.013508270 0.821698190 0.620085200 C12 C 0.040451430 0.465033570 0.581331330 C13 C 0.195486990 0.319258330 0.673154290 C14 C 0.309127570 0.414990110 0.566516940 C15 C 0.131793020 0.294689070 0.587261390 C16 C 0.103100630 0.421066840 0.597443200 C17 C 0.193914840 0.179647570 0.748587890 C18 C 0.148705860 0.496015970 0.626842710 C19 C 0.217519350 0.288163420 0.724943380 C20 C 0.245307240 0.388224820 0.586997400 C21 C 0.123280720 -0.010545770 0.744292540 C22 C 0.218994670 0.265784050 0.507700860 C23 C 0.126920350 0.138333860 0.666924240 C24 C 0.149907740 0.244208740 0.643781240 C25 C 0.148518060 0.104103440 0.719778930 C26 C 0.193101310 0.041061770 0.824606690 C27 C 0.372390700 0.273082660 0.413570520 C28 C -0.059966620 0.755645530 0.591842570 C29 C 0.149449450 -0.035580780 0.799135180 N1 N 0.392564130 0.391457750 0.493646260 N2 N 0.048378610 0.775583970 0.635576290 N3 N 0.215086650 0.145720760 0.800593290 H1 H 0.250848340 0.490604860 0.664047830 H2 H 0.424588470 0.445020710 0.514976350 H3 H 0.166531110 0.670839040 0.662369440 H4 H 0.081295200 0.828153990 0.656536930 H5 H 0.003985950 0.410622710 0.558732010 H6 H 0.344139390 0.472637870 0.589121650 H7 H 0.096681350 0.236909960 0.564612540 H8 H 0.252551940 0.345822830 0.747521120 H9 H 0.185646980 0.207881820 0.483822100 H10 H 0.091965870 0.078216790 0.645819080 H11 H 0.247571360 0.199911040 0.821132510 H12 H 0.132995810 -0.117717790 0.819219230 H13 H -0.108498660 0.794714620 0.580171110 H14 H 0.390074760 0.238231370 0.374604810 H15 H -0.022628890 0.914576620 0.632009370 H16 H 0.463998580 0.371434750 0.431363690 H17 H 0.213078680 0.023989620 0.865339180 O1 O 0.265607060 0.174220170 0.405224790 O2 O 0.083704090 -0.077649350 0.719828520 O3 O -0.087179970 0.567953460 0.550697560 #END data_TH1_02058 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 -x,-y,-z 4 +x,-y,1/2+z _cell_length_a 10.1647 _cell_length_b 11.5431 _cell_length_c 29.215 _cell_angle_alpha 90.0 _cell_angle_beta 74.7666 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.996265730 0.133533320 0.353632210 C2 C 1.295179780 -0.046347920 0.482144330 C3 C 0.824295900 -0.184160720 0.317258280 C4 C 1.052153630 0.143037490 0.435083600 C5 C 1.126605510 0.096887150 0.465319730 C6 C 0.546790810 -0.203779910 0.323517580 C7 C 1.013540010 -0.068312800 0.326494270 C8 C 0.772033020 -0.296287400 0.304141000 C9 C 1.216122940 0.003042100 0.450569740 C10 C 0.736297580 -0.089591310 0.332526970 C11 C 1.183490620 0.100401920 0.540179320 C12 C 1.230419980 -0.044297150 0.405134740 C13 C 1.109482560 0.160727090 0.309014960 C14 C 0.786972840 0.016337510 0.344870220 C15 C 1.161047600 -0.039953350 0.325523390 C16 C 1.157833280 0.000630340 0.375577310 C17 C 1.238105030 0.275085720 0.243867920 C18 C 1.068285420 0.094890030 0.390824530 C19 C 1.127909970 0.264104550 0.284634330 C20 C 0.924071940 0.025983210 0.341770750 C21 C 1.444608960 0.192490360 0.185321290 C22 C 0.963900250 -0.171633320 0.314459580 C23 C 1.306554500 0.077381640 0.253926940 C24 C 1.199054960 0.066504850 0.293721320 C25 C 1.328049540 0.181928940 0.228260050 C26 C 1.365419300 0.391147990 0.178874770 C27 C 0.625837630 -0.297994320 0.308579330 C28 C 1.271183180 0.010316570 0.528185830 C29 C 1.455570950 0.305001540 0.161979910 N1 N 0.598960790 -0.102180910 0.335246850 N2 N 1.112722430 0.143275530 0.510056230 N3 N 1.259505210 0.377861960 0.218534510 H1 H 0.927185190 0.206254760 0.365416280 H2 H 0.536180350 -0.034400440 0.346180370 H3 H 0.983330180 0.215470740 0.446808010 H4 H 1.048607610 0.210417410 0.520537880 H5 H 1.300125050 -0.116497400 0.394840410 H6 H 0.718201470 0.088796850 0.356610040 H7 H 1.230015540 -0.112570840 0.313758830 H8 H 1.059076490 0.336521200 0.296379840 H9 H 1.028961970 -0.246047630 0.302576250 H10 H 1.377587480 0.007305300 0.240991620 H11 H 1.195020350 0.444405320 0.229766040 H12 H 1.538316860 0.318188820 0.130504000 H13 H 1.325679890 -0.021639340 0.552808030 H14 H 0.581512590 -0.377155710 0.299561320 H15 H 1.164363070 0.143595600 0.574210480 H16 H 0.438018680 -0.203410070 0.327035430 H17 H 1.371921610 0.475295530 0.162017170 O1 O 0.847108280 -0.379757400 0.290760030 O2 O 1.524128290 0.112259970 0.171135060 O3 O 1.373702480 -0.128173280 0.469941550 #END data_TH1_02059 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,+z 3 1/4-x,1/4+y,1/4+z 4 1/4+x,1/4-y,1/4+z 5 +x,1/2+y,1/2+z 6 -x,1/2-y,1/2+z 7 1/4-x,3/4+y,3/4+z 8 1/4+x,3/4-y,3/4+z 9 1/2+x,+y,1/2+z 10 1/2-x,-y,1/2+z 11 3/4-x,1/4+y,3/4+z 12 3/4+x,1/4-y,3/4+z 13 1/2+x,1/2+y,+z 14 1/2-x,1/2-y,+z 15 3/4-x,3/4+y,1/4+z 16 3/4+x,3/4-y,1/4+z _cell_length_a 53.3198 _cell_length_b 16.5378 _cell_length_c 15.024 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.555106760 0.202550810 0.397673290 C2 C 0.459477230 0.366273460 0.361009700 C3 C 0.590573090 0.358400540 0.590467200 C4 C 0.506578120 0.195841210 0.397754930 C5 C 0.483705540 0.237781610 0.388414230 C6 C 0.612644670 0.296370950 0.744175840 C7 C 0.568211550 0.335541080 0.452935220 C8 C 0.602468140 0.415671930 0.654027280 C9 C 0.483480740 0.321402110 0.370997640 C10 C 0.590381690 0.274637110 0.607034180 C11 C 0.438605070 0.236251520 0.387568440 C12 C 0.506437640 0.362749310 0.363008380 C13 C 0.568496540 0.224179020 0.310990330 C14 C 0.579051200 0.220882210 0.546293050 C15 C 0.555203950 0.357111810 0.365504770 C16 C 0.528779260 0.321915400 0.372108340 C17 C 0.591321100 0.200541130 0.175679110 C18 C 0.528741410 0.237938640 0.389585480 C19 C 0.579689090 0.170540650 0.253223260 C20 C 0.568150760 0.251557470 0.470369190 C21 C 0.603721570 0.316359390 0.075883870 C22 C 0.579280000 0.387915770 0.512292670 C23 C 0.579917570 0.337319360 0.217749470 C24 C 0.568556860 0.308148220 0.293467950 C25 C 0.591513640 0.284017360 0.157441680 C26 C 0.614181410 0.175490120 0.040474170 C27 C 0.613478430 0.377505630 0.732251030 C28 C 0.437074120 0.316570190 0.370802870 C29 C 0.615033110 0.254985400 0.019006590 N1 N 0.601509410 0.245769910 0.684024420 N2 N 0.461084060 0.197257260 0.396262970 N3 N 0.602750100 0.148232080 0.116212760 H1 H 0.555065940 0.137760180 0.411162290 H2 H 0.601350990 0.185812460 0.695743890 H3 H 0.506545880 0.131305460 0.411193920 H4 H 0.461289210 0.137426050 0.408731090 H5 H 0.505626880 0.427100750 0.349597870 H6 H 0.579005960 0.156341230 0.559701510 H7 H 0.555244570 0.421805690 0.352043290 H8 H 0.579646540 0.106008350 0.266682080 H9 H 0.579743220 0.452704730 0.501477680 H10 H 0.580390380 0.401226980 0.201803330 H11 H 0.602590140 0.088525970 0.129395530 H12 H 0.624222730 0.274660270 -0.041405610 H13 H 0.419002980 0.345678910 0.364283590 H14 H 0.622426390 0.415943890 0.781073250 H15 H 0.422171780 0.198348480 0.395040620 H16 H 0.620719780 0.266931810 0.801852130 H17 H 0.622477050 0.129028620 -0.000945030 O1 O 0.602823450 0.488905050 0.640788640 O2 O 0.604095900 0.388934050 0.058813350 O3 O 0.458887510 0.439181530 0.345843120 #END data_TH1_02060 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 -x,-y,-z 4 +x,-y,1/2+z _cell_length_a 20.5758 _cell_length_b 14.199 _cell_length_c 33.8196 _cell_angle_alpha 90.0 _cell_angle_beta 161.622 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.639144500 0.329666370 0.698235420 C2 C 1.214753430 0.017157550 1.031240800 C3 C 0.583084900 0.374193680 0.540150580 C4 C 0.734497580 0.161990730 0.777250510 C5 C 0.878255130 0.087523660 0.859677150 C6 C 0.198869920 0.385545390 0.281720610 C7 C 0.784050060 0.353868710 0.715695780 C8 C 0.575326030 0.389658960 0.492209130 C9 C 1.061999600 0.095216960 0.943871780 C10 C 0.401198560 0.365414840 0.457521860 C11 C 0.977101150 -0.067854630 0.937760750 C12 C 1.100543310 0.178403660 0.944749950 C13 C 0.772887420 0.412270120 0.788850750 C14 C 0.410383000 0.350777510 0.504023260 C15 C 0.977594400 0.345646590 0.852940870 C16 C 0.960408750 0.251153990 0.864365670 C17 C 0.868492570 0.547013310 0.882847040 C18 C 0.776488480 0.242523470 0.780285370 C19 C 0.727871980 0.474157290 0.792997220 C20 C 0.600228980 0.345176910 0.631698470 C21 C 1.201647030 0.633035100 1.062278940 C22 C 0.774788360 0.368156760 0.670140890 C23 C 1.093878080 0.492144610 0.960572450 C24 C 0.956807290 0.420996860 0.872937010 C25 C 1.052193580 0.556486800 0.967126960 C26 C 0.961187190 0.681815080 0.975575930 C27 C 0.367773650 0.394572400 0.356005930 C28 C 1.156574070 -0.064989970 1.020955410 C29 C 1.140434780 0.694849680 1.059275460 N1 N 0.212767600 0.371382960 0.329645290 N2 N 0.840723130 0.005565510 0.859006610 N3 N 0.827874290 0.610443160 0.889510860 H1 H 0.497263450 0.322965530 0.633379650 H2 H 0.082818730 0.365083050 0.270693330 H3 H 0.593151490 0.155344120 0.712631760 H4 H 0.709144550 0.000211190 0.798680520 H5 H 1.243378930 0.182125310 1.010658810 H6 H 0.269099190 0.344098610 0.439457360 H7 H 1.119253480 0.352333830 0.917691770 H8 H 0.586527460 0.467466860 0.728376810 H9 H 0.911943440 0.375203510 0.731262200 H10 H 1.236595470 0.501346060 1.026755970 H11 H 0.696336450 0.603532890 0.829113150 H12 H 1.242689850 0.751995530 1.126211500 H13 H 1.261297410 -0.124241780 1.082018200 H14 H 0.351701050 0.405718050 0.315240840 H15 H 0.931277180 -0.128253260 0.928782300 H16 H 0.043469920 0.389000610 0.180371640 H17 H 0.913128040 0.727005250 0.971928880 O1 O 0.732166140 0.397465000 0.562726430 O2 O 1.362614030 0.642491170 1.136555840 O3 O 1.375810070 0.022498130 1.105312010 #END data_TH1_02061 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 39.9555 _cell_length_b 12.8767 _cell_length_c 17.142 _cell_angle_alpha 90.0 _cell_angle_beta 147.9066 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.398026020 0.445240330 0.664761310 C2 C 0.401976920 0.889739370 0.618266960 C3 C 0.340444680 0.339508360 0.323162640 C4 C 0.457454330 0.620543610 0.790477670 C5 C 0.456623280 0.728413350 0.774732300 C6 C 0.406537040 0.184517320 0.375001880 C7 C 0.328424560 0.448460440 0.413155430 C8 C 0.317912180 0.306863030 0.200277790 C9 C 0.403399830 0.776054200 0.636216310 C10 C 0.393913520 0.293563560 0.462893830 C11 C 0.508865360 0.893950840 0.883743560 C12 C 0.350872420 0.714495830 0.513269590 C13 C 0.338659600 0.430803250 0.596718770 C14 C 0.414854460 0.325115110 0.578618750 C15 C 0.299070870 0.531403460 0.407523320 C16 C 0.351600560 0.609203460 0.528428490 C17 C 0.276104150 0.372362540 0.581341890 C18 C 0.405347880 0.562334120 0.668156870 C19 C 0.334812980 0.378654000 0.659094390 C20 C 0.382186130 0.401684040 0.552949060 C21 C 0.160020390 0.412496770 0.359049920 C22 C 0.308052770 0.417563940 0.300334660 C23 C 0.227613920 0.471384140 0.381226130 C24 C 0.284874180 0.477598650 0.456949660 C25 C 0.222182090 0.418621520 0.442075710 C26 C 0.214342410 0.313051100 0.568229270 C27 C 0.355517350 0.225491050 0.238148670 C28 C 0.459237240 0.944563020 0.753801380 C29 C 0.160719850 0.355778520 0.434003520 N1 N 0.425695040 0.216770320 0.485028670 N2 N 0.508251320 0.789188710 0.895519060 N3 N 0.270613820 0.320480740 0.640940760 H1 H 0.439508810 0.409120650 0.772593470 H2 H 0.463941210 0.184000640 0.585097320 H3 H 0.498765390 0.584534080 0.897865750 H4 H 0.546284740 0.754936370 0.994523900 H5 H 0.310641790 0.753509030 0.408178100 H6 H 0.456172170 0.289159320 0.686046040 H7 H 0.257652910 0.567467720 0.299852570 H8 H 0.376141200 0.342678710 0.766501170 H9 H 0.267069060 0.451386840 0.191523280 H10 H 0.185230600 0.506150260 0.273827420 H11 H 0.309257770 0.287437670 0.740603750 H12 H 0.116917470 0.348550880 0.379272040 H13 H 0.461164480 1.027527880 0.748058430 H14 H 0.341552990 0.198322440 0.153431410 H15 H 0.551786620 0.933360270 0.985563340 H16 H 0.435044520 0.124026350 0.405183740 H17 H 0.215780230 0.270645270 0.625611600 O1 O 0.271407270 0.345994700 0.077676170 O2 O 0.112456840 0.452289030 0.237475730 O3 O 0.356029970 0.932721650 0.498425530 #END data_TH1_02062 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,+y,1/2-z 4 1/2-x,1/2-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,-y,1/2+z 8 1/2+x,1/2+y,1/2-z _cell_length_a 22.2311 _cell_length_b 11.0973 _cell_length_c 26.9185 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.408628730 0.987295620 0.204287940 C2 C 0.271547270 1.150141610 0.033721500 C3 C 0.466856200 0.640183520 0.150509050 C4 C 0.386405230 1.152904610 0.139027610 C5 C 0.352155800 1.189281080 0.097569910 C6 C 0.587274010 0.570858000 0.154569760 C7 C 0.390236180 0.789472690 0.166615960 C8 C 0.483715850 0.519167920 0.131303730 C9 C 0.307945910 1.112755870 0.077430350 C10 C 0.510449970 0.718543130 0.170363400 C11 C 0.329052620 1.338820770 0.035786880 C12 C 0.298329910 0.999142910 0.099250640 C13 C 0.359589290 0.955202780 0.241775740 C14 C 0.493952520 0.833089700 0.188477100 C15 C 0.327190250 0.844161390 0.167766130 C16 C 0.331716260 0.963486580 0.139713350 C17 C 0.307818600 0.956459540 0.320069890 C18 C 0.375971050 1.041206270 0.159577480 C19 C 0.356281030 0.994734760 0.290189550 C20 C 0.434458550 0.867290970 0.186463020 C21 C 0.212127790 0.838066810 0.331947500 C22 C 0.406420290 0.677704710 0.148955850 C23 C 0.268055550 0.840175770 0.251175280 C24 C 0.315324690 0.877434640 0.221958200 C25 C 0.263438960 0.879029700 0.300791930 C26 C 0.256709610 0.958977460 0.398803760 C27 C 0.547617540 0.491242670 0.135029700 C28 C 0.285889750 1.269637350 0.014631270 C29 C 0.212568960 0.884635050 0.382571710 N1 N 0.569890020 0.681369890 0.171841090 N2 N 0.361527740 1.301023560 0.076010190 N3 N 0.303160400 0.994538330 0.368912640 H1 H 0.442769270 1.047294890 0.219596220 H2 H 0.601007760 0.737583150 0.186063790 H3 H 0.420417490 1.212639040 0.154286450 H4 H 0.393186650 1.355630490 0.090479740 H5 H 0.263974360 0.942342870 0.082870430 H6 H 0.527943670 0.892883770 0.203728430 H7 H 0.293104610 0.784249360 0.152478340 H8 H 0.390297270 1.054491840 0.305427260 H9 H 0.373947930 0.615291430 0.133450260 H10 H 0.233171980 0.780597750 0.237448300 H11 H 0.334966400 1.049939120 0.382629780 H12 H 0.176411520 0.858112350 0.407129480 H13 H 0.260965520 1.302090430 -0.017174940 H14 H 0.562771750 0.404483770 0.121671340 H15 H 0.340328210 1.427813350 0.022129730 H16 H 0.634906070 0.551712820 0.157644390 H17 H 0.257793540 0.994473850 0.436277140 O1 O 0.446374690 0.449562720 0.113841070 O2 O 0.172992200 0.770540420 0.315829590 O3 O 0.232807970 1.084701790 0.015610950 #END data_TH1_02063 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,-y,1/2-z 3 -x,1/2+y,1/2-z 4 1/2-x,1/2-y,+z 5 -x,-y,-z 6 1/2-x,+y,1/2+z 7 +x,1/2-y,1/2+z 8 1/2+x,1/2+y,-z _cell_length_a 20.6637 _cell_length_b 13.5153 _cell_length_c 23.9087 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.885148560 0.919364940 0.291488980 C2 C 1.064345650 1.139728450 0.430538260 C3 C 0.905779250 1.080114280 0.136636370 C4 C 0.982417710 0.919862300 0.359803620 C5 C 1.025085050 0.976016240 0.393127380 C6 C 0.930122920 0.982920540 0.035979160 C7 C 0.887324500 1.072283580 0.236295880 C8 C 0.912318340 1.140235380 0.084854790 C9 C 1.019632260 1.079734360 0.395541960 C10 C 0.911676040 0.976395330 0.135226300 C11 C 1.115177270 0.982305890 0.456705970 C12 C 0.970923120 1.126828580 0.364183870 C13 C 0.819239330 0.953331220 0.313145420 C14 C 0.905376580 0.920121090 0.184585540 C15 C 0.874051660 1.110979350 0.295223770 C16 C 0.929238550 1.072142500 0.331635180 C17 C 0.711091600 0.936229550 0.348615240 C18 C 0.935237420 0.968031160 0.329585470 C19 C 0.769096930 0.892832420 0.329566000 C20 C 0.893349500 0.968173020 0.234299660 C21 C 0.643487160 1.086399900 0.370867140 C22 C 0.893484520 1.127087360 0.188078340 C23 C 0.756526770 1.099660010 0.333792760 C24 C 0.813174570 1.057434640 0.315186250 C25 C 0.704423040 1.039793060 0.350855180 C26 C 0.602886030 0.917391250 0.384090700 C27 C 0.924991460 1.082790110 0.034440420 C28 C 1.112562300 1.082167630 0.460881490 C29 C 0.593322830 1.016372530 0.387276730 N1 N 0.923777960 0.930377070 0.084540420 N2 N 1.073076990 0.929878770 0.424022230 N3 N 0.659731560 0.877501870 0.365428100 H1 H 0.889802400 0.839041370 0.289921450 H2 H 0.927978330 0.856155540 0.083628470 H3 H 0.987037690 0.839852840 0.358228980 H4 H 1.076892510 0.855658900 0.422229550 H5 H 0.968003500 1.206761150 0.366937220 H6 H 0.910008610 0.840111150 0.183044290 H7 H 0.869408450 1.191182150 0.296785590 H8 H 0.773746750 0.812826720 0.327995900 H9 H 0.889203430 1.207023050 0.187759340 H10 H 0.749862840 1.179118250 0.336014320 H11 H 0.664609060 0.803416280 0.363789940 H12 H 0.547786400 1.045664030 0.402219570 H13 H 1.146567140 1.121537590 0.487098170 H14 H 0.930257680 1.122253290 -0.004649110 H15 H 1.150641900 0.938294090 0.478933170 H16 H 0.939521730 0.938994240 -0.001033980 H17 H 0.566195030 0.864236500 0.396093020 O1 O 0.907354140 1.230737140 0.085221010 O2 O 0.636719670 1.176542660 0.373114090 O3 O 1.060390170 1.230227600 0.433184850 #END data_TH1_02064 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,+z 3 1/4-x,1/4+y,1/4+z 4 1/4+x,1/4-y,1/4+z 5 +x,1/2+y,1/2+z 6 -x,1/2-y,1/2+z 7 1/4-x,3/4+y,3/4+z 8 1/4+x,3/4-y,3/4+z 9 1/2+x,+y,1/2+z 10 1/2-x,-y,1/2+z 11 3/4-x,1/4+y,3/4+z 12 3/4+x,1/4-y,3/4+z 13 1/2+x,1/2+y,+z 14 1/2-x,1/2-y,+z 15 3/4-x,3/4+y,1/4+z 16 3/4+x,3/4-y,1/4+z _cell_length_a 48.0183 _cell_length_b 9.2948 _cell_length_c 30.3164 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.350670430 0.349123630 0.252208960 C2 C 0.297587150 0.438175670 0.421856410 C3 C 0.310819060 -0.046830830 0.213146870 C4 C 0.323763730 0.516765070 0.305502200 C5 C 0.311064410 0.534269290 0.347092390 C6 C 0.285905650 -0.076580900 0.130599700 C7 C 0.335994140 0.100075870 0.265386470 C8 C 0.297467570 -0.186431610 0.201887260 C9 C 0.310912810 0.420972830 0.377894960 C10 C 0.310970100 0.068281420 0.182984000 C11 C 0.286041560 0.683633820 0.398325350 C12 C 0.323629680 0.289613850 0.366628440 C13 C 0.379973740 0.300777170 0.265062380 C14 C 0.323696010 0.200177400 0.194008550 C15 C 0.350671920 0.138033310 0.308551950 C16 C 0.336033140 0.272333570 0.326051300 C17 C 0.429983390 0.300918900 0.264907690 C18 C 0.336040950 0.386975640 0.295421910 C19 C 0.404555380 0.358235660 0.249669420 C20 C 0.336000890 0.214815380 0.234791750 C21 C 0.456977520 0.125392690 0.311695070 C22 C 0.323564560 -0.028580680 0.254568670 C23 C 0.404828560 0.130286210 0.310512870 C24 C 0.379990970 0.186086370 0.295674900 C25 C 0.430291850 0.186716040 0.295390570 C26 C 0.480063410 0.302927760 0.264242280 C27 C 0.285030550 -0.191435250 0.158060010 C28 C 0.285167050 0.579106130 0.429422470 C29 C 0.481819620 0.193229600 0.293518200 N1 N 0.298409750 0.050002570 0.142246270 N2 N 0.298527540 0.663404170 0.358268840 N3 N 0.455074580 0.356223050 0.250080710 H1 H 0.350668640 0.437609860 0.228589530 H2 H 0.298542700 0.132511050 0.120714560 H3 H 0.323765860 0.604874810 0.281965290 H4 H 0.298659180 0.744322530 0.336177170 H5 H 0.323156730 0.204504720 0.391063160 H6 H 0.323699220 0.288346170 0.170492380 H7 H 0.350671680 0.049677480 0.332134470 H8 H 0.404546280 0.446368090 0.226140500 H9 H 0.323094700 -0.119246530 0.277046480 H10 H 0.405773530 0.042392810 0.333967020 H11 H 0.454804750 0.437936990 0.228269200 H12 H 0.501906700 0.153434850 0.304083270 H13 H 0.275129050 0.598421350 0.460805430 H14 H 0.274977140 -0.290129310 0.147883310 H15 H 0.276934750 0.788983380 0.403350660 H16 H 0.276783460 -0.078278270 0.097926320 H17 H 0.498284860 0.354659410 0.250383860 O1 O 0.297110830 -0.288060380 0.227736680 O2 O 0.457684020 0.025796110 0.338259990 O3 O 0.297228850 0.340670340 0.449157940 #END data_TH1_02065 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,1/2+z 3 1/2-x,+y,1/2+z 4 1/2+x,-y,+z _cell_length_a 13.2693 _cell_length_b 12.1659 _cell_length_c 18.2724 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.465954220 0.104881700 0.184862990 C2 C 0.561790680 -0.158879490 -0.070190120 C3 C 0.308607390 0.372939450 0.080813580 C4 C 0.463780900 -0.084151100 0.119694070 C5 C 0.488268760 -0.145526690 0.056698780 C6 C 0.120019050 0.442137130 0.129741480 C7 C 0.450787970 0.250222170 0.092508030 C8 C 0.258730190 0.465906770 0.042349210 C9 C 0.535599350 -0.094994820 -0.003467900 C10 C 0.262155640 0.320590180 0.140651440 C11 C 0.488848690 -0.318304340 -0.007245220 C12 C 0.558233580 0.017887400 0.000042900 C13 C 0.567678120 0.155522470 0.204756530 C14 C 0.310151690 0.232520630 0.176725080 C15 C 0.553410520 0.200238050 0.074390450 C16 C 0.534385260 0.077920570 0.061480010 C17 C 0.706997620 0.204638130 0.281996900 C18 C 0.486868930 0.026167880 0.121524220 C19 C 0.612384870 0.153739830 0.272756650 C20 C 0.403316440 0.198370650 0.152532630 C21 C 0.854949370 0.310473910 0.231787270 C22 C 0.403832510 0.336169510 0.057368190 C23 C 0.707584580 0.256978060 0.153878750 C24 C 0.615241090 0.207348200 0.144759330 C25 C 0.755171980 0.256528740 0.222703010 C26 C 0.845722020 0.252990400 0.360336900 C27 C 0.160519170 0.495993840 0.071917460 C28 C 0.534355520 -0.274778660 -0.066932050 C29 C 0.896063240 0.304270890 0.305635850 N1 N 0.168441210 0.356955220 0.163598010 N2 N 0.466065340 -0.256621580 0.053078510 N3 N 0.754005590 0.204336740 0.349664730 H1 H 0.429288680 0.064909510 0.231171170 H2 H 0.135342940 0.319379320 0.206425750 H3 H 0.427256210 -0.123933420 0.165831690 H4 H 0.432192750 -0.292607910 0.096191170 H5 H 0.594668030 0.054346520 -0.047180810 H6 H 0.273658570 0.192680360 0.222853780 H7 H 0.590013260 0.240151200 0.028149770 H8 H 0.575839820 0.113923780 0.318872860 H9 H 0.437582440 0.378191030 0.011152060 H10 H 0.746626110 0.297614260 0.109341660 H11 H 0.719398240 0.167160450 0.392015380 H12 H 0.968518770 0.342009560 0.315815110 H13 H 0.551399590 -0.325741620 -0.113825320 H14 H 0.120324830 0.563081110 0.046297840 H15 H 0.467920050 -0.404209130 -0.003819340 H16 H 0.047165630 0.463314740 0.152462250 H17 H 0.875062370 0.247547960 0.415536050 O1 O 0.297984390 0.512596690 -0.009936560 O2 O 0.898155150 0.356174240 0.180772750 O3 O 0.603038920 -0.116316460 -0.123222430 #END data_TH1_02066 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 +x,-y,1/2+z _cell_length_a 10.2606 _cell_length_b 17.7469 _cell_length_c 13.3661 _cell_angle_alpha 90.0 _cell_angle_beta 134.1115 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.390669390 0.271761800 0.379008920 C2 C 1.087040300 0.297162980 0.950625810 C3 C 0.057121640 0.397726920 0.406677310 C4 C 0.732613470 0.305065600 0.553380770 C5 C 0.899521730 0.310514720 0.693682170 C6 C -0.171003890 0.512791670 0.218879400 C7 C 0.277160110 0.300930720 0.486444490 C8 C -0.054082210 0.438787790 0.422411580 C9 C 0.911766800 0.291645060 0.802281370 C10 C 0.048196410 0.416187000 0.299615990 C11 C 1.217883020 0.340443520 0.861789150 C12 C 0.754873470 0.267206920 0.768982800 C13 C 0.336706030 0.190124580 0.370881900 C14 C 0.154238520 0.376867450 0.285662690 C15 C 0.409676680 0.236556120 0.577804370 C16 C 0.591854890 0.261857150 0.632108830 C17 C 0.237074990 0.064602780 0.279087800 C18 C 0.581422770 0.280974490 0.524042260 C19 C 0.282568290 0.137995530 0.271717420 C20 C 0.266909200 0.320028420 0.378463280 C21 C 0.199110710 -0.032435100 0.394916480 C22 C 0.173556380 0.339365940 0.499899850 C23 C 0.302556200 0.099295600 0.485895600 C24 C 0.347000370 0.170955220 0.478862400 C25 C 0.246749160 0.044782880 0.386078630 C26 C 0.137097820 -0.060776560 0.185371060 C27 C -0.168821740 0.497865390 0.319414430 C28 C 1.238934330 0.323179220 0.971059840 C29 C 0.143478670 -0.083478900 0.285462490 N1 N -0.066508290 0.473648730 0.208035710 N2 N 1.054140610 0.334563950 0.726772250 N3 N 0.182091860 0.010840300 0.180995540 H1 H 0.382700380 0.286523250 0.295675180 H2 H -0.072682070 0.486762330 0.131506890 H3 H 0.724614890 0.319765800 0.470342510 H4 H 1.045063820 0.348040630 0.648900590 H5 H 0.768797380 0.253111320 0.854960460 H6 H 0.146345510 0.391551610 0.202672260 H7 H 0.417631460 0.221822890 0.661012940 H8 H 0.274633480 0.152718830 0.188718890 H9 H 0.177320250 0.326519840 0.581170770 H10 H 0.308578060 0.082268330 0.566928370 H11 H 0.175265690 0.025145500 0.104530080 H12 H 0.107019170 -0.140536060 0.286094960 H13 H 1.370281580 0.328418520 1.076715400 H14 H -0.253085400 0.529844410 0.325259160 H15 H 1.329122880 0.359845660 0.874919040 H16 H -0.255342190 0.556452900 0.141473820 H17 H 0.096117630 -0.097888180 0.103231550 O1 O -0.048175970 0.423546570 0.515086820 O2 O 0.206619580 -0.050806810 0.487368860 O3 O 1.100484370 0.280992740 1.046792330 #END data_TH1_02067 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,1/2+y,1/2-z 4 1/2-x,-y,1/2+z _cell_length_a 13.6943 _cell_length_b 20.0913 _cell_length_c 11.3322 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.161468270 0.410152200 0.755022310 C2 C 0.536747800 0.369330200 0.980863940 C3 C -0.028982060 0.381203600 1.053864280 C4 C 0.337296260 0.451503820 0.796386210 C5 C 0.427505060 0.439820940 0.852678210 C6 C -0.173628110 0.473404790 1.110714410 C7 C 0.103477620 0.347201410 0.926690360 C8 C -0.092020070 0.368009340 1.158116670 C9 C 0.441936410 0.382186560 0.921095780 C10 C -0.041584520 0.438842850 0.984934620 C11 C 0.591655670 0.475025920 0.895011180 C12 C 0.364974350 0.336235540 0.932659710 C13 C 0.148016300 0.346201010 0.683939390 C14 C 0.018603710 0.450844200 0.886252350 C15 C 0.186269760 0.303239700 0.880996940 C16 C 0.276879770 0.347557120 0.877786300 C17 C 0.115293340 0.278944900 0.513286160 C18 C 0.263350500 0.405633420 0.809325670 C19 C 0.125190470 0.342206890 0.565807400 C20 C 0.090047770 0.405279070 0.858205900 C21 C 0.118263020 0.153704340 0.525971800 C22 C 0.044661940 0.335568800 1.022971800 C23 C 0.151797250 0.226389070 0.700917560 C24 C 0.161480800 0.288090620 0.752328640 C25 C 0.128512320 0.220688520 0.580391510 C26 C 0.082282800 0.212549640 0.341272400 C27 C -0.165368400 0.419016870 1.180624450 C28 C 0.610311810 0.420661670 0.961995450 C29 C 0.094023470 0.154626630 0.400750910 N1 N -0.114117040 0.483662730 1.015555710 N2 N 0.503369860 0.484959600 0.841481610 N3 N 0.092373090 0.273180090 0.394697970 H1 H 0.151070380 0.454971040 0.702218810 H2 H -0.123006290 0.524871560 0.966109650 H3 H 0.326907410 0.496141310 0.743784880 H4 H 0.492880580 0.526166420 0.792490240 H5 H 0.378401470 0.292369330 0.985936200 H6 H 0.008273510 0.495480420 0.833630600 H7 H 0.196649820 0.258491360 0.933728530 H8 H 0.114831780 0.386859600 0.513237980 H9 H 0.052492630 0.291685210 1.077811020 H10 H 0.161499860 0.180604630 0.750147950 H11 H 0.082945640 0.314930120 0.346850250 H12 H 0.085544550 0.107436630 0.355984370 H13 H 0.680919750 0.414225750 1.003206000 H14 H -0.213560680 0.412321780 1.255299430 H15 H 0.645386410 0.513671690 0.879981520 H16 H -0.227660250 0.511817120 1.126045540 H17 H 0.064273240 0.214225040 0.248246510 O1 O -0.082165830 0.318058170 1.219338630 O2 O 0.129472060 0.102324670 0.582993120 O3 O 0.550754420 0.319390960 1.040923780 #END data_TH1_02068 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,+y,1/2-z 4 1/2-x,1/2-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,-y,1/2+z 8 1/2+x,1/2+y,1/2-z _cell_length_a 21.3464 _cell_length_b 18.0371 _cell_length_c 15.0717 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.278426340 0.265797600 0.011311550 C2 C 0.428474060 0.273532240 0.331959090 C3 C 0.115494300 0.150683060 0.109755170 C4 C 0.344023670 0.341319980 0.124130510 C5 C 0.380234290 0.340954150 0.202371430 C6 C -0.004955310 0.206010290 0.082925900 C7 C 0.227246970 0.163062730 0.089466440 C8 C 0.061471590 0.108070980 0.145525120 C9 C 0.390368170 0.274601540 0.249376200 C10 C 0.106426670 0.217517500 0.063294970 C11 C 0.441716220 0.407404960 0.309860360 C12 C 0.363824150 0.208435630 0.217216520 C13 C 0.311499600 0.206945600 -0.044533950 C14 C 0.157997840 0.257462090 0.029652690 C15 C 0.296450320 0.142415200 0.096966330 C16 C 0.328467500 0.208687990 0.140867290 C17 C 0.360854050 0.154831800 -0.173414160 C18 C 0.318654890 0.275702730 0.094292560 C19 C 0.330860480 0.214872560 -0.131170260 C20 C 0.217490950 0.230104210 0.042923910 C21 C 0.402487170 0.024063310 -0.171722810 C22 C 0.176856810 0.124149170 0.122251320 C23 C 0.350593310 0.081351960 -0.039372750 C24 C 0.321308670 0.139891650 0.001962160 C25 C 0.370910320 0.087758420 -0.127864820 C26 C 0.410105280 0.103742170 -0.303247210 C27 C 0.000511630 0.141441930 0.128146470 C28 C 0.453249520 0.345573610 0.358166880 C29 C 0.421204750 0.037791330 -0.263256530 N1 N 0.045984900 0.243492200 0.051104060 N2 N 0.406403300 0.405984760 0.234192170 N3 N 0.380893300 0.160971800 -0.260497790 H1 H 0.270868460 0.317519700 -0.024592150 H2 H 0.039605630 0.291325590 0.017839620 H3 H 0.336482300 0.392827170 0.088349000 H4 H 0.399088740 0.453397990 0.200455700 H5 H 0.372489390 0.158297860 0.254925750 H6 H 0.150492160 0.308983850 -0.006114010 H7 H 0.303992750 0.090772540 0.132819980 H8 H 0.323321310 0.266397530 -0.166916050 H9 H 0.182261190 0.072535050 0.158291270 H10 H 0.359026360 0.028994440 -0.006144680 H11 H 0.373648690 0.209015460 -0.292963250 H12 H 0.444420510 -0.006428920 -0.298862720 H13 H 0.481372440 0.348501980 0.417754970 H14 H -0.040697540 0.113101670 0.152492320 H15 H 0.459727140 0.461397680 0.328276670 H16 H -0.049836990 0.231640360 0.069377780 H17 H 0.423667030 0.114964760 -0.371186170 O1 O 0.068407980 0.049701110 0.186229740 O2 O 0.411669310 -0.034878770 -0.133146870 O3 O 0.437830870 0.216257170 0.373900520 #END data_TH1_02069 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,+z 3 1/4-x,1/4+y,1/4+z 4 1/4+x,1/4-y,1/4+z 5 +x,1/2+y,1/2+z 6 -x,1/2-y,1/2+z 7 1/4-x,3/4+y,3/4+z 8 1/4+x,3/4-y,3/4+z 9 1/2+x,+y,1/2+z 10 1/2-x,-y,1/2+z 11 3/4-x,1/4+y,3/4+z 12 3/4+x,1/4-y,3/4+z 13 1/2+x,1/2+y,+z 14 1/2-x,1/2-y,+z 15 3/4-x,3/4+y,1/4+z 16 3/4+x,3/4-y,1/4+z _cell_length_a 30.9316 _cell_length_b 28.9564 _cell_length_c 11.9542 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.104224750 0.380525160 0.465982740 C2 C 0.114725770 0.495654950 0.069940270 C3 C 0.234557040 0.327612430 0.474124400 C4 C 0.091838860 0.459888200 0.371350460 C5 C 0.094902180 0.486777550 0.273335180 C6 C 0.284552910 0.331878720 0.667856300 C7 C 0.167143100 0.343339870 0.379538860 C8 C 0.279231180 0.308689020 0.470900580 C9 C 0.111344710 0.467637190 0.173820820 C10 C 0.217637260 0.347297370 0.572472540 C11 C 0.084343090 0.559447260 0.179845300 C12 C 0.124732380 0.421191160 0.173374160 C13 C 0.077865760 0.339187740 0.425330180 C14 C 0.175228010 0.365130830 0.574581310 C15 C 0.134737370 0.344326670 0.283132960 C16 C 0.121767920 0.394895680 0.268958750 C17 C 0.020939040 0.282806790 0.427618020 C18 C 0.105192580 0.414539020 0.368336440 C19 C 0.041588050 0.321315340 0.476163520 C20 C 0.150543250 0.363013650 0.478853110 C21 C 0.015595590 0.222262050 0.276742990 C22 C 0.208541470 0.325949470 0.377637200 C23 C 0.074228370 0.281919730 0.278719050 C24 C 0.094425380 0.319501650 0.325983970 C25 C 0.037096480 0.262876160 0.328704000 C26 C -0.036335350 0.226664130 0.431555980 C27 C 0.302764190 0.312509460 0.576120360 C28 C 0.099836170 0.543170680 0.081480100 C29 C -0.022476230 0.205872790 0.336609650 N1 N 0.243316620 0.348886630 0.667294040 N2 N 0.081762140 0.532497860 0.273527680 N3 N -0.015605570 0.263988630 0.476626470 H1 H 0.091435840 0.395700160 0.542633820 H2 H 0.231144130 0.362986460 0.737573120 H3 H 0.079103320 0.474990480 0.447719350 H4 H 0.070009580 0.546122870 0.344827450 H5 H 0.137244680 0.407485630 0.095448490 H6 H 0.162475730 0.380249550 0.650912470 H7 H 0.147510170 0.329175920 0.206599910 H8 H 0.028859350 0.336437090 0.552517400 H9 H 0.222512530 0.310575950 0.303278750 H10 H 0.085859290 0.265781590 0.202634120 H11 H -0.027110450 0.278304600 0.547400450 H12 H -0.039579000 0.176390990 0.303032210 H13 H 0.101471040 0.565358570 0.008822000 H14 H 0.335471490 0.299365090 0.579217660 H15 H 0.073131340 0.594635980 0.190014390 H16 H 0.301528690 0.335019010 0.746742720 H17 H -0.064546210 0.214981450 0.477174990 O1 O 0.294572890 0.291400240 0.385964970 O2 O 0.029192210 0.204383260 0.190543230 O3 O 0.128984170 0.479603110 -0.017642330 #END data_TH1_02070 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 19.1322 _cell_length_b 12.7654 _cell_length_c 31.9068 _cell_angle_alpha 90.0 _cell_angle_beta 69.6425 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.014196100 0.831130870 0.112394980 C2 C -0.117729420 0.645562010 -0.008494420 C3 C 0.236629120 0.704616620 0.057017390 C4 C -0.060402020 0.853769420 0.059050310 C5 C -0.091713790 0.805769900 0.029885580 C6 C 0.361944650 0.832989150 0.036497650 C7 C 0.102613990 0.686185090 0.085314920 C8 C 0.311615340 0.655656250 0.038020380 C9 C -0.084937620 0.697052690 0.022186230 C10 C 0.228605750 0.813304670 0.064580060 C11 C -0.160601330 0.820710180 -0.020130830 C12 C -0.046400290 0.636682930 0.044021620 C13 C -0.020605620 0.767360320 0.155131430 C14 C 0.157224680 0.858890660 0.082615700 C15 C 0.027509730 0.630038830 0.098730130 C16 C -0.015801440 0.683396780 0.072496120 C17 C -0.085182440 0.737310710 0.233424400 C18 C -0.023013100 0.792650230 0.079937620 C19 C -0.055968650 0.807258630 0.197330870 C20 C 0.095336380 0.795437070 0.092747400 C21 C -0.108962640 0.553805990 0.264315730 C22 C 0.172327400 0.641828730 0.067711280 C23 C -0.041943480 0.589940310 0.182999510 C24 C -0.013393160 0.658091990 0.147732680 C25 C -0.078378050 0.628329430 0.226512850 C26 C -0.149955600 0.709016390 0.311951170 C27 C 0.373543160 0.729107390 0.028412150 C28 C -0.156099450 0.716662310 -0.028987550 C29 C -0.145303310 0.603454510 0.307597800 N1 N 0.291987980 0.874894430 0.054021590 N2 N -0.129654400 0.864981440 0.008341890 N3 N -0.121059520 0.774861490 0.276283760 H1 H 0.008617940 0.915428550 0.118121530 H2 H 0.286116440 0.952645560 0.059461070 H3 H -0.065943390 0.937734180 0.064762690 H4 H -0.134431640 0.942758850 0.013898220 H5 H -0.042151560 0.553204590 0.037383930 H6 H 0.151641400 0.942853890 0.088325370 H7 H 0.033084440 0.545869920 0.093009300 H8 H -0.061511080 0.891229860 0.203023960 H9 H 0.180390340 0.558437660 0.061493920 H10 H -0.037615570 0.505645660 0.178788820 H11 H -0.125864080 0.852869960 0.281152330 H12 H -0.168717820 0.553435990 0.336467250 H13 H -0.181165870 0.683986740 -0.051679120 H14 H 0.429585200 0.698334780 0.014520060 H15 H -0.188878130 0.874738460 -0.035030060 H16 H 0.407243320 0.888743950 0.029578190 H17 H -0.176736690 0.747311940 0.343825740 O1 O 0.319774480 0.561055880 0.031169830 O2 O -0.103574970 0.458527660 0.258977110 O3 O -0.112401560 0.550896500 -0.015655720 #END data_TH1_02071 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 +z,+x,+y 3 +y,+z,+x 4 -x,-y,-z 5 -z,-x,-y 6 -y,-z,-x _cell_length_a 23.9873 _cell_length_b 23.9873 _cell_length_c 23.9873 _cell_angle_alpha 116.9852 _cell_angle_beta 116.9852 _cell_angle_gamma 116.9852 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.267953820 0.726141840 0.074031700 C2 C 0.579065050 0.782121120 0.194982740 C3 C 0.485089210 1.029454060 0.403652550 C4 C 0.360991240 0.728596350 0.046085400 C5 C 0.437416700 0.742797840 0.077786380 C6 C 0.505886770 1.172990930 0.451044360 C7 C 0.402413210 0.859679920 0.270636440 C8 C 0.561478110 1.132557060 0.519136180 C9 C 0.498247210 0.766977820 0.160866510 C10 C 0.424313170 1.004258310 0.319632230 C11 C 0.527324880 0.746506170 0.056536130 C12 C 0.481795410 0.776842590 0.212056330 C13 C 0.191737530 0.634940360 0.042880210 C14 C 0.352101480 0.906242650 0.210401370 C15 C 0.379364230 0.770800200 0.227825530 C16 C 0.407242960 0.763013560 0.181226100 C17 C 0.018014340 0.461823160 -0.070511870 C18 C 0.346679880 0.738746830 0.097671850 C19 C 0.076056440 0.537703510 -0.054668600 C20 C 0.341856880 0.835362010 0.187034160 C21 C 0.016927220 0.405533090 -0.003776980 C22 C 0.472850080 0.955380490 0.377199540 C23 C 0.195422910 0.584988020 0.110793440 C24 C 0.252212650 0.659147580 0.126403160 C25 C 0.077221780 0.484918440 0.011996250 C26 C -0.156949690 0.288074180 -0.185427890 C27 C 0.566671310 1.202122980 0.535622890 C28 C 0.588405050 0.769849220 0.135758570 C29 C -0.105147940 0.305206300 -0.109481840 N1 N 0.436533160 1.077315840 0.345916390 N2 N 0.453803130 0.733165750 0.027577500 N3 N -0.098306050 0.363282980 -0.167648050 H1 H 0.221255040 0.707426390 0.009565630 H2 H 0.392964380 1.059121270 0.285667440 H3 H 0.314461370 0.709957070 -0.018121370 H4 H 0.410193090 0.715866790 -0.031843950 H5 H 0.529902680 0.795520050 0.275719410 H6 H 0.305569500 0.887566580 0.146161520 H7 H 0.425999370 0.789496330 0.292200510 H8 H 0.029566240 0.519090450 -0.118861680 H9 H 0.520786480 0.977161150 0.443737000 H10 H 0.238529490 0.600316400 0.172689360 H11 H -0.140499910 0.346928340 -0.226572830 H12 H -0.153900960 0.244108840 -0.125995350 H13 H 0.645896500 0.779931590 0.156814280 H14 H 0.620814960 1.278389640 0.617905740 H15 H 0.533123640 0.737073000 0.011648310 H16 H 0.508653940 1.223598640 0.461699380 H17 H -0.247531610 0.214067200 -0.264399250 O1 O 0.615208810 1.156014660 0.593556030 O2 O 0.067026640 0.424170620 0.067181280 O3 O 0.632920010 0.803273470 0.267267990 #END data_TH1_02072 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,+y,1/2-z 4 1/2-x,1/2-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,-y,1/2+z 8 1/2+x,1/2+y,1/2-z _cell_length_a 20.2672 _cell_length_b 14.0902 _cell_length_c 22.3649 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.852353350 0.351488920 0.607503930 C2 C 0.855108710 0.158703710 0.836598880 C3 C 0.928282210 0.624691420 0.660836310 C4 C 0.886016260 0.205517420 0.670926100 C5 C 0.885680920 0.160901190 0.727357740 C6 C 1.033111340 0.709701400 0.600488220 C7 C 0.853119600 0.492754540 0.671565240 C8 C 0.951909430 0.718978900 0.681663150 C9 C 0.855773470 0.205069110 0.776872910 C10 C 0.957909960 0.578894540 0.611772750 C11 C 0.915314750 0.027786220 0.789071180 C12 C 0.826128130 0.294585110 0.769331840 C13 C 0.778994150 0.370862380 0.597643010 C14 C 0.935095500 0.489498020 0.592402580 C15 C 0.796750120 0.434635110 0.698314650 C16 C 0.826410510 0.338238350 0.714288540 C17 C 0.675587760 0.371394590 0.545224490 C18 C 0.856610650 0.293106380 0.664928060 C19 C 0.743281260 0.348518370 0.547189370 C20 C 0.883306610 0.447534860 0.622230420 C21 C 0.573518350 0.440849830 0.592475430 C22 C 0.875450530 0.580007290 0.690406450 C23 C 0.682674650 0.438307450 0.644969790 C24 C 0.748749540 0.416038060 0.646965580 C25 C 0.644868420 0.416380490 0.594033620 C26 C 0.572535850 0.371202090 0.491915650 C27 C 1.006828530 0.757529920 0.647310740 C28 C 0.887434370 0.066351610 0.838456760 C29 C 0.540009230 0.414431650 0.537269800 N1 N 1.009894180 0.623042100 0.582762890 N2 N 0.914829520 0.072818640 0.734918390 N3 N 0.638258760 0.349911530 0.495155560 H1 H 0.875664730 0.316636120 0.569437190 H2 H 1.031019760 0.590145210 0.547666470 H3 H 0.909232460 0.170827570 0.632997530 H4 H 0.936203610 0.041348070 0.699428590 H5 H 0.803530000 0.326707910 0.808322860 H6 H 0.958300360 0.454755260 0.554487490 H7 H 0.773478770 0.469438250 0.736325110 H8 H 0.766517210 0.313808030 0.509278170 H9 H 0.853704950 0.617114530 0.728014780 H10 H 0.657571790 0.472941770 0.681788730 H11 H 0.660341000 0.317723360 0.460282570 H12 H 0.487984450 0.430350500 0.533348900 H13 H 0.888632080 0.028950630 0.880673460 H14 H 1.026300330 0.825983860 0.660247250 H15 H 0.939537240 -0.040735460 0.789583530 H16 H 1.073913090 0.737201100 0.574442180 H17 H 0.548476460 0.351046260 0.450574770 O1 O 0.926741370 0.760043430 0.724357830 O2 O 0.545835300 0.480102100 0.634563960 O3 O 0.829306540 0.196069520 0.880318810 #END data_TH1_02073 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,+z 3 1/4-x,1/4+y,1/4+z 4 1/4+x,1/4-y,1/4+z 5 +x,1/2+y,1/2+z 6 -x,1/2-y,1/2+z 7 1/4-x,3/4+y,3/4+z 8 1/4+x,3/4-y,3/4+z 9 1/2+x,+y,1/2+z 10 1/2-x,-y,1/2+z 11 3/4-x,1/4+y,3/4+z 12 3/4+x,1/4-y,3/4+z 13 1/2+x,1/2+y,+z 14 1/2-x,1/2-y,+z 15 3/4-x,3/4+y,1/4+z 16 3/4+x,3/4-y,1/4+z _cell_length_a 15.2664 _cell_length_b 52.5645 _cell_length_c 16.1438 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.971585290 0.802518380 0.797658490 C2 C 0.796062480 0.848645560 0.516689260 C3 C 1.227127690 0.789957400 0.691202460 C4 C 0.878250290 0.839327070 0.737802170 C5 C 0.836406850 0.849945820 0.668037420 C6 C 1.379117610 0.805976660 0.771423580 C7 C 1.069361000 0.786577340 0.688868020 C8 C 1.313023060 0.784988310 0.650893830 C9 C 0.839939780 0.837630830 0.590692940 C10 C 1.222092890 0.802458110 0.768155380 C11 C 0.749934980 0.883461440 0.608071480 C12 C 0.885900080 0.814520160 0.583840120 C13 C 0.931965290 0.775841340 0.800051900 C14 C 1.140286780 0.807067030 0.805816990 C15 C 0.979105960 0.779379140 0.655395030 C16 C 0.926781520 0.804128680 0.651862770 C17 C 0.861441720 0.739373660 0.859882440 C18 C 0.922723020 0.816689580 0.729178370 C19 C 0.895253820 0.764206610 0.868136950 C20 C 1.065222900 0.799148930 0.766160900 C21 C 0.829632670 0.700440910 0.773829410 C22 C 1.149262680 0.782094240 0.652203990 C23 C 0.902990740 0.739021170 0.714834090 C24 C 0.936028350 0.763257210 0.722776160 C25 C 0.865075100 0.726630530 0.783281600 C26 C 0.790767960 0.703059430 0.921072910 C27 C 1.388534640 0.794064620 0.697564190 C28 C 0.750806990 0.872602880 0.531991570 C29 C 0.792200920 0.689753940 0.849239070 N1 N 1.298832250 0.810174810 0.806383650 N2 N 0.791145910 0.872689750 0.674587520 N3 N 0.824098570 0.727131160 0.927135500 H1 H 0.968435910 0.812218920 0.857293770 H2 H 1.295076010 0.819115770 0.861443890 H3 H 0.875131770 0.848983670 0.797214200 H4 H 0.788707170 0.881469400 0.729988200 H5 H 0.887404490 0.805515200 0.523450110 H6 H 1.137117950 0.816728880 0.865217680 H7 H 0.982256280 0.769694410 0.595848230 H8 H 0.892132410 0.773873740 0.927530710 H9 H 1.155360270 0.772519920 0.593012860 H10 H 0.904795230 0.728697610 0.656731880 H11 H 0.821568920 0.736284900 0.981886860 H12 H 0.765306850 0.670738060 0.846426640 H13 H 0.717574180 0.881597280 0.480581310 H14 H 1.452963020 0.791026800 0.671518400 H15 H 0.716660670 0.901248380 0.620627390 H16 H 1.434433920 0.812850110 0.806985590 H17 H 0.763240480 0.695437010 0.977714060 O1 O 1.318781820 0.774124360 0.583809240 O2 O 0.832207780 0.689008670 0.707574430 O3 O 0.798411830 0.838203560 0.448715940 #END data_TH1_02074 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 3/4-y,1/4+x,1/4+z 3 -x,1/2-y,+z 4 1/4+y,1/4-x,1/4+z 5 1/2+x,1/2+y,1/2+z 6 1/4-y,3/4+x,3/4+z 7 1/2-x,-y,1/2+z 8 3/4+y,3/4-x,3/4+z 9 -x,-y,-z 10 1/4+y,3/4-x,3/4-z 11 +x,1/2+y,-z 12 3/4-y,3/4+x,3/4-z 13 1/2-x,1/2-y,1/2-z 14 3/4+y,1/4-x,1/4-z 15 1/2+x,+y,1/2-z 16 1/4-y,1/4+x,1/4-z _cell_length_a 19.7987 _cell_length_b 19.7987 _cell_length_c 35.313 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.239248530 -0.081129390 0.432211840 C2 C 0.317781620 0.200794970 0.425246840 C3 C 0.091333250 -0.085513620 0.342548750 C4 C 0.333921330 0.008832370 0.428024170 C5 C 0.351007160 0.077906780 0.426375460 C6 C 0.096403110 -0.182367100 0.285327080 C7 C 0.138541840 -0.038119160 0.399748190 C8 C 0.038667180 -0.084018920 0.312538260 C9 C 0.300374730 0.127797310 0.426967910 C10 C 0.142777760 -0.134575110 0.342282940 C11 C 0.436122690 0.164289150 0.422493750 C12 C 0.232283300 0.107817110 0.429229250 C13 C 0.196109880 -0.083982500 0.468043420 C14 C 0.192454960 -0.135522810 0.370888100 C15 C 0.144705110 0.010092860 0.433346530 C16 C 0.215513160 0.040424280 0.430839060 C17 C 0.159505940 -0.124612460 0.528741830 C18 C 0.266852940 -0.009167770 0.430224340 C19 C 0.203820740 -0.128753070 0.497571290 C20 C 0.189925950 -0.087665400 0.399149860 C21 C 0.061099640 -0.070656230 0.562447940 C22 C 0.090096740 -0.037273460 0.371806680 C23 C 0.101527310 -0.030463850 0.499126570 C24 C 0.144729980 -0.034432470 0.468679850 C25 C 0.108131020 -0.075507720 0.529729500 C26 C 0.123686630 -0.166123890 0.589511960 C27 C 0.045608720 -0.136611100 0.283922670 C28 C 0.389943940 0.214755180 0.422951090 C29 C 0.073267780 -0.120142080 0.592232290 N1 N 0.143864730 -0.181981880 0.313452750 N2 N 0.417971490 0.097721720 0.424139670 N3 N 0.165878300 -0.168876680 0.558897370 H1 H 0.278880720 -0.119369330 0.431734400 H2 H 0.180720130 -0.217041150 0.313318610 H3 H 0.373382050 -0.029273830 0.427548150 H4 H 0.454117060 0.061938200 0.423717400 H5 H 0.194509300 0.147444340 0.429626600 H6 H 0.231941260 -0.173603030 0.370424020 H7 H 0.105132820 0.048275060 0.433820140 H8 H 0.243299830 -0.166839830 0.497085700 H9 H 0.049836580 -0.000183390 0.371206400 H10 H 0.061469100 0.006747850 0.500744130 H11 H 0.202673890 -0.203972950 0.558130850 H12 H 0.040716680 -0.119253630 0.616823610 H13 H 0.405903270 0.266944700 0.421609800 H14 H 0.008828700 -0.138238460 0.261295650 H15 H 0.489936780 0.173676630 0.420804250 H16 H 0.102378060 -0.221795600 0.264327530 H17 H 0.133495930 -0.203272880 0.611348230 O1 O -0.006586570 -0.041643410 0.312267710 O2 O 0.015974710 -0.028212980 0.563834830 O3 O 0.274372220 0.245052560 0.425717480 #END data_TH1_02075 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,-z _cell_length_a 29.1151 _cell_length_b 17.7685 _cell_length_c 10.5316 _cell_angle_alpha 90.0 _cell_angle_beta 147.8911 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.185140710 0.249360630 0.335094520 C2 C 0.105317610 -0.030592550 0.405841440 C3 C -0.046046580 0.274876520 -0.431032120 C4 C 0.173251320 0.173842080 0.516864340 C5 C 0.153266620 0.104824530 0.529254560 C6 C -0.139781560 0.408840970 -0.650584680 C7 C 0.075926900 0.202801370 -0.069992520 C8 C -0.125126770 0.279705870 -0.696002970 C9 C 0.126557690 0.042475480 0.394219030 C10 C -0.018670120 0.336323030 -0.292796870 C11 C 0.140668150 0.031174550 0.690439880 C12 C 0.120021250 0.049906760 0.246230130 C13 C 0.252700900 0.225287380 0.395649250 C14 C 0.056429380 0.331119670 -0.041644130 C15 C 0.135912790 0.134970950 0.083677810 C16 C 0.139496480 0.117225100 0.233905120 C17 C 0.387270400 0.229042110 0.597408310 C18 C 0.166248560 0.179400140 0.370455400 C19 C 0.332231760 0.258230330 0.563176340 C20 C 0.102712130 0.264927350 0.066725690 C21 C 0.418952860 0.135909720 0.497158900 C22 C 0.002614250 0.207983210 -0.315101400 C23 C 0.279802990 0.134722750 0.292775540 C24 C 0.225998250 0.163137770 0.259114240 C25 C 0.361465340 0.167176210 0.462629610 C26 C 0.522462050 0.233834290 0.801663650 C27 C -0.169621290 0.351902650 -0.793867370 C28 C 0.114634630 -0.030894140 0.565368480 C29 C 0.501602050 0.174518010 0.678085100 N1 N -0.066691770 0.402078800 -0.407389860 N2 N 0.159619260 0.097347670 0.674688290 N3 N 0.467667900 0.260868310 0.764416150 H1 H 0.205772970 0.297313200 0.440479180 H2 H -0.046983570 0.445975620 -0.308126640 H3 H 0.193802430 0.221621070 0.621799840 H4 H 0.178738090 0.142034330 0.771142400 H5 H 0.099274100 0.000870940 0.144539810 H6 H 0.077005150 0.378869480 0.063399770 H7 H 0.115304960 0.087092440 -0.021561760 H8 H 0.352760990 0.305997260 0.668106510 H9 H -0.020171820 0.161708190 -0.426577340 H10 H 0.261845230 0.087168920 0.191894390 H11 H 0.485999530 0.305131800 0.860653820 H12 H 0.546357170 0.154446920 0.711649420 H13 H 0.100109570 -0.082430360 0.581661530 H14 H -0.227665730 0.358992900 -0.985720820 H15 H 0.147973000 0.032019380 0.809824290 H16 H -0.171957130 0.462865580 -0.720016630 H17 H 0.583545060 0.263221070 0.936723340 O1 O -0.150068030 0.226750550 -0.819668530 O2 O 0.397621170 0.082019130 0.381364780 O3 O 0.081891300 -0.085596450 0.289440300 #END data_TH1_02076 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 3/4-y,1/4+x,1/4+z 3 -x,1/2-y,+z 4 1/4+y,1/4-x,1/4+z 5 1/2+x,1/2+y,1/2+z 6 1/4-y,3/4+x,3/4+z 7 1/2-x,-y,1/2+z 8 3/4+y,3/4-x,3/4+z 9 -x,-y,-z 10 1/4+y,3/4-x,3/4-z 11 +x,1/2+y,-z 12 3/4-y,3/4+x,3/4-z 13 1/2-x,1/2-y,1/2-z 14 3/4+y,1/4-x,1/4-z 15 1/2+x,+y,1/2-z 16 1/4-y,1/4+x,1/4-z _cell_length_a 25.6696 _cell_length_b 25.6696 _cell_length_c 17.5559 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.200935250 0.715039070 -0.021297790 C2 C 0.255264230 0.516733450 -0.158199770 C3 C 0.350342330 0.791689740 -0.030969010 C4 C 0.181970210 0.643605950 -0.121722320 C5 C 0.196407870 0.595273340 -0.153512070 C6 C 0.361073080 0.891311100 -0.092183260 C7 C 0.295146710 0.718747920 0.001290620 C8 C 0.403028300 0.815751590 -0.032452490 C9 C 0.239670230 0.567736940 -0.125137880 C10 C 0.306651200 0.818356680 -0.059710960 C11 C 0.181235930 0.527375130 -0.245255060 C12 C 0.268423350 0.589113280 -0.064469160 C13 C 0.195320200 0.701252920 0.062951650 C14 C 0.256871450 0.795166890 -0.058003710 C15 C 0.281065900 0.664922720 0.032178640 C16 C 0.254390690 0.636281950 -0.033373800 C17 C 0.154355480 0.697382410 0.185794200 C18 C 0.210858210 0.663533640 -0.062397920 C19 C 0.153399360 0.712974310 0.108795950 C20 C 0.251592140 0.745952650 -0.027755700 C21 C 0.198904080 0.653602290 0.296585100 C22 C 0.343702300 0.741443510 -0.000419890 C23 C 0.239707920 0.658832840 0.167210760 C24 C 0.238843810 0.674022180 0.092047110 C25 C 0.197455900 0.670243330 0.215481760 C26 C 0.112621600 0.693963830 0.308335690 C27 C 0.404649070 0.867810440 -0.065505080 C28 C 0.222370070 0.498930850 -0.220659270 C29 C 0.152827380 0.667782620 0.340439260 N1 N 0.313307240 0.867798700 -0.089741590 N2 N 0.168193750 0.574145320 -0.213232060 N3 N 0.112833800 0.708561670 0.233435600 H1 H 0.167346230 0.736048640 -0.043717380 H2 H 0.281991110 0.886808840 -0.110274780 H3 H 0.148516740 0.664546620 -0.144038350 H4 H 0.137254630 0.593916760 -0.233447590 H5 H 0.301515580 0.566958030 -0.043928760 H6 H 0.223403120 0.816079280 -0.080329000 H7 H 0.314606600 0.643946710 0.054559980 H8 H 0.119949720 0.733905040 0.086447710 H9 H 0.378105680 0.721948090 0.021249390 H10 H 0.272299200 0.637895960 0.191797200 H11 H 0.082034810 0.727984710 0.212072920 H12 H 0.151499140 0.656777850 0.399875000 H13 H 0.231695450 0.462061350 -0.247177450 H14 H 0.441886150 0.887435040 -0.068247720 H15 H 0.156355600 0.514782220 -0.291561460 H16 H 0.361512860 0.929964050 -0.116926170 H17 H 0.078075690 0.704832440 0.340002350 O1 O 0.441603870 0.793128990 -0.007691070 O2 O 0.236129940 0.629921190 0.323549140 O3 O 0.292866230 0.492137080 -0.134274290 #END data_TH1_02077 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 1/2-x,1/2+y,-z 4 -x,-y,+z _cell_length_a 23.797 _cell_length_b 12.224 _cell_length_c 10.9347 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.575597020 0.371012340 0.185546200 C2 C 0.657593430 -0.051193530 0.022215360 C3 C 0.731371150 0.515959400 0.305768040 C4 C 0.580835230 0.222779190 0.016701430 C5 C 0.601576890 0.119756210 -0.019706030 C6 C 0.764178730 0.723501790 0.227936830 C7 C 0.663574840 0.368942330 0.302339330 C8 C 0.785615470 0.560856530 0.350916430 C9 C 0.635482040 0.057558330 0.059597770 C10 C 0.697095230 0.576377500 0.225506090 C11 C 0.608376410 -0.021427220 -0.172156430 C12 C 0.648463920 0.099609790 0.176019030 C13 C 0.545923420 0.343045140 0.305420530 C14 C 0.645734940 0.533003520 0.183285530 C15 C 0.638186250 0.257672690 0.333837890 C16 C 0.628259230 0.200146030 0.211706140 C17 C 0.470770170 0.339766300 0.451931330 C18 C 0.594249990 0.261772600 0.131186450 C19 C 0.491966220 0.372244560 0.337121760 C20 C 0.629547290 0.430472630 0.221765340 C21 C 0.482272920 0.243711010 0.654372580 C22 C 0.713688570 0.411409040 0.343457210 C23 C 0.559146550 0.249831800 0.498053540 C24 C 0.579905090 0.281463770 0.386039330 C25 C 0.504169920 0.278424280 0.533061540 C26 C 0.394955760 0.337515140 0.597333370 C27 C 0.799074710 0.669727690 0.305147100 C28 C 0.641157900 -0.085320410 -0.100384650 C29 C 0.424845220 0.278497670 0.679543000 N1 N 0.714608670 0.679241740 0.188571880 N2 N 0.588882830 0.078172640 -0.134231190 N3 N 0.416685290 0.367794100 0.486637560 H1 H 0.549362030 0.418525840 0.123380530 H2 H 0.690016840 0.722329930 0.131140330 H3 H 0.554703310 0.270134300 -0.045193310 H4 H 0.564618420 0.122819000 -0.190828900 H5 H 0.674665080 0.049738090 0.234907360 H6 H 0.619589310 0.580300840 0.121362820 H7 H 0.664385310 0.210234520 0.395905370 H8 H 0.465846540 0.419578250 0.275182090 H9 H 0.741022420 0.366982030 0.405281970 H10 H 0.583788460 0.202585180 0.562566410 H11 H 0.392860920 0.411690160 0.428443400 H12 H 0.406474030 0.255807250 0.766383480 H13 H 0.655923910 -0.163740640 -0.133019740 H14 H 0.838017560 0.706943980 0.334635700 H15 H 0.595730200 -0.045406100 -0.263461670 H16 H 0.773465660 0.804416820 0.192980310 H17 H 0.352247940 0.364088180 0.614409260 O1 O 0.816096210 0.509443650 0.420900560 O2 O 0.510741120 0.190229850 0.726403830 O3 O 0.687232550 -0.106646690 0.090022580 #END data_TH1_02078 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,+z 3 1/4-x,1/4+y,1/4+z 4 1/4+x,1/4-y,1/4+z 5 +x,1/2+y,1/2+z 6 -x,1/2-y,1/2+z 7 1/4-x,3/4+y,3/4+z 8 1/4+x,3/4-y,3/4+z 9 1/2+x,+y,1/2+z 10 1/2-x,-y,1/2+z 11 3/4-x,1/4+y,3/4+z 12 3/4+x,1/4-y,3/4+z 13 1/2+x,1/2+y,+z 14 1/2-x,1/2-y,+z 15 3/4-x,3/4+y,1/4+z 16 3/4+x,3/4-y,1/4+z _cell_length_a 24.6118 _cell_length_b 42.3007 _cell_length_c 10.5493 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.815736500 0.654788680 0.837707480 C2 C 0.937673270 0.746713790 1.129984950 C3 C 0.705976210 0.717220710 0.640294800 C4 C 0.908671550 0.677565360 0.907856130 C5 C 0.936874600 0.700292630 0.980175110 C6 C 0.692698130 0.713907670 0.378216590 C7 C 0.749087430 0.697854800 0.830758590 C8 C 0.667431260 0.739478850 0.578512910 C9 C 0.908372500 0.722636090 1.053335230 C10 C 0.735264740 0.694899130 0.568736290 C11 C 1.021619660 0.722721320 1.049393500 C12 C 0.851205680 0.722008870 1.053391370 C13 C 0.779438520 0.639426770 0.937728060 C14 C 0.771702730 0.673904150 0.628319990 C15 C 0.762097400 0.695829690 0.972119000 C16 C 0.823611500 0.699845160 0.982862200 C17 C 0.738484480 0.597130060 1.055725470 C18 C 0.852726960 0.677538810 0.909811240 C19 C 0.773890780 0.607478550 0.959189330 C20 C 0.778246040 0.675550580 0.757792000 C21 C 0.671757890 0.608441630 1.231229860 C22 C 0.713539180 0.718326510 0.772442830 C23 C 0.715745430 0.651568230 1.104979960 C24 C 0.750281550 0.661711530 1.010795990 C25 C 0.709213150 0.619074200 1.129173510 C26 C 0.697943680 0.554406760 1.172670240 C27 C 0.663307830 0.735913430 0.441434070 C28 C 0.996698430 0.744847890 1.121725310 C29 C 0.668630010 0.574251000 1.246665540 N1 N 0.727738110 0.693867850 0.438704610 N2 N 0.993131520 0.700972600 0.980283330 N3 N 0.731969410 0.565167390 1.079742350 H1 H 0.838221890 0.637585430 0.781358240 H2 H 0.748736290 0.677876950 0.387688390 H3 H 0.931052870 0.660426010 0.851711820 H4 H 1.013442540 0.684964160 0.927860830 H5 H 0.830462770 0.739528120 1.110679180 H6 H 0.794108700 0.656764560 0.572230210 H7 H 0.739646190 0.713008620 1.028375200 H8 H 0.796291120 0.590348940 0.903038430 H9 H 0.690388720 0.735777880 0.824834410 H10 H 0.692636210 0.667857430 1.163166960 H11 H 0.752953580 0.549507320 1.027071540 H12 H 0.642051140 0.565007040 1.319411760 H13 H 1.020375080 0.761737370 1.175329000 H14 H 0.635920780 0.751429890 0.390862910 H15 H 1.065415210 0.720966560 1.042092200 H16 H 0.690174760 0.710908740 0.276415130 H17 H 0.696151270 0.528944800 1.182737790 O1 O 0.641531050 0.759114570 0.639245780 O2 O 0.645866430 0.627203320 1.296272350 O3 O 0.913559030 0.766399260 1.194352770 #END data_TH1_02079 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 3/4-y,1/4+x,1/4+z 3 -x,1/2-y,+z 4 1/4+y,1/4-x,1/4+z 5 1/2+x,1/2+y,1/2+z 6 1/4-y,3/4+x,3/4+z 7 1/2-x,-y,1/2+z 8 3/4+y,3/4-x,3/4+z 9 -x,-y,-z 10 1/4+y,3/4-x,3/4-z 11 +x,1/2+y,-z 12 3/4-y,3/4+x,3/4-z 13 1/2-x,1/2-y,1/2-z 14 3/4+y,1/4-x,1/4-z 15 1/2+x,+y,1/2-z 16 1/4-y,1/4+x,1/4-z _cell_length_a 31.8645 _cell_length_b 31.8645 _cell_length_c 15.5743 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C -0.130363230 0.520017250 0.141313540 C2 C -0.136839650 0.338576310 0.115228630 C3 C 0.003212970 0.539137000 0.118940370 C4 C -0.161855620 0.453596040 0.070359930 C5 C -0.162528910 0.409405020 0.065903170 C6 C 0.036568370 0.596505870 0.002319970 C7 C -0.057400640 0.505521930 0.181730020 C8 C 0.049567010 0.544117140 0.114697150 C9 C -0.136400390 0.385197710 0.119349420 C10 C -0.023456880 0.562746020 0.065493590 C11 C -0.190302260 0.346335140 0.002942490 C12 C -0.109513450 0.405712450 0.177456080 C13 C -0.138703150 0.527650400 0.236634390 C14 C -0.067369010 0.557772240 0.070072680 C15 C -0.081755060 0.475995970 0.240798170 C16 C -0.108812990 0.448839920 0.181891950 C17 C -0.171965500 0.557939830 0.360337190 C18 C -0.135214280 0.472778740 0.127860950 C19 C -0.168268270 0.554506210 0.270394010 C20 C -0.083830360 0.529427730 0.127696750 C21 C -0.149482590 0.537668040 0.509865930 C22 C -0.014549200 0.510419380 0.177174490 C23 C -0.115958490 0.507132430 0.378497180 C24 C -0.112303980 0.503742470 0.290727570 C25 C -0.145872340 0.534308790 0.414922160 C26 C -0.205703220 0.588671840 0.483324930 C27 C 0.063949550 0.574801610 0.051845420 C28 C -0.166002030 0.321231780 0.052473310 C29 C -0.181609230 0.566857280 0.539369060 N1 N -0.005885500 0.590981790 0.008246860 N2 N -0.188948180 0.389128860 0.008769500 N3 N -0.201372230 0.584661520 0.396367180 H1 H -0.150738220 0.538470740 0.099607090 H2 H -0.025027610 0.607842380 -0.029933690 H3 H -0.182144550 0.471988990 0.028826960 H4 H -0.207615070 0.406512090 -0.029414880 H5 H -0.089789220 0.386185850 0.217703040 H6 H -0.087676270 0.576146450 0.028542360 H7 H -0.061408510 0.457570300 0.282436500 H8 H -0.188556490 0.572884900 0.228833210 H9 H 0.006830610 0.492723850 0.217427030 H10 H -0.096346190 0.489377480 0.422254810 H11 H -0.220009580 0.601540750 0.357188700 H12 H -0.185791540 0.570721000 0.607829580 H13 H -0.167792780 0.287469410 0.046346260 H14 H 0.097372520 0.579877210 0.045635640 H15 H -0.212150720 0.334024370 -0.044009490 H16 H 0.046663380 0.619424140 -0.044710300 H17 H -0.229722460 0.610492640 0.504035730 O1 O 0.073347170 0.523816640 0.160735730 O2 O -0.127015390 0.517339910 0.558538470 O3 O -0.114288510 0.316917510 0.161264850 #END data_TH1_02080 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 -x,-y,-z 4 +x,-y,1/2+z _cell_length_a 11.4239 _cell_length_b 11.5849 _cell_length_c 28.2715 _cell_angle_alpha 90.0 _cell_angle_beta 68.9588 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.801417180 0.120594440 0.352402930 C2 C 0.766952370 0.172067090 0.153769470 C3 C 0.996911810 -0.204883480 0.331688180 C4 C 0.835687380 0.246059110 0.272718580 C5 C 0.825850870 0.255290900 0.224554170 C6 C 1.211106810 -0.231692370 0.356067870 C7 C 0.829799120 -0.083009570 0.327072110 C8 C 1.059513320 -0.319560450 0.323576370 C9 C 0.777778970 0.163325160 0.204515600 C10 C 1.044136380 -0.111488770 0.351231660 C11 C 0.855066720 0.366669220 0.149381230 C12 C 0.739554160 0.061741370 0.233235620 C13 C 0.667363170 0.088676510 0.385732640 C14 C 0.984002550 -0.003128360 0.358776870 C15 C 0.712255080 -0.050641580 0.316221030 C16 C 0.749090860 0.052575710 0.280250000 C17 C 0.473535220 0.101252190 0.456802850 C18 C 0.797523800 0.145576430 0.299933780 C19 C 0.596326770 0.141411690 0.430502970 C20 C 0.878190040 0.010067560 0.346727640 C21 C 0.294743330 -0.034408590 0.465064070 C22 C 0.888610990 -0.188710140 0.319735060 C23 C 0.498989030 -0.043432790 0.391816300 C24 C 0.618855500 -0.004356330 0.366097420 C25 C 0.424102690 0.008687670 0.437664120 C26 C 0.280240580 0.115360510 0.528301850 C27 C 1.170587070 -0.324955500 0.337428120 C28 C 0.809715390 0.281533860 0.127932050 C29 C 0.227099520 0.026810970 0.511992870 N1 N 1.150734250 -0.127665670 0.362957950 N2 N 0.863420890 0.355142000 0.196198130 N3 N 0.399624700 0.152367050 0.501933430 H1 H 0.838799030 0.192374050 0.367569110 H2 H 1.184360810 -0.060720860 0.376938050 H3 H 0.872920780 0.317534990 0.287838680 H4 H 0.897796120 0.420834980 0.210609060 H5 H 0.702972920 -0.007483940 0.216744760 H6 H 1.021204220 0.068394250 0.373882480 H7 H 0.674939280 -0.122315830 0.301075800 H8 H 0.633593180 0.212902630 0.445600940 H9 H 0.854616350 -0.262308100 0.304760740 H10 H 0.458207890 -0.114496310 0.378095110 H11 H 0.435185850 0.218586200 0.515558170 H12 H 0.132428020 -0.000465120 0.533715050 H13 H 0.804296100 0.293276890 0.090821110 H14 H 1.220414660 -0.406095610 0.332409670 H15 H 0.887250730 0.448567600 0.130770750 H16 H 1.293410590 -0.234049230 0.366566430 H17 H 0.231456730 0.161865690 0.563061310 O1 O 1.019809030 -0.402040740 0.306564210 O2 O 0.249963160 -0.115024600 0.449007730 O3 O 0.725325910 0.092831770 0.135632980 #END data_TH1_02081 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,1/2+y,1/2-z 4 1/2-x,-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,1/2-y,1/2+z 8 1/2+x,+y,1/2-z _cell_length_a 28.44 _cell_length_b 12.0519 _cell_length_c 21.4815 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.876954400 0.715985620 0.294285050 C2 C 0.786279460 0.529092110 0.076384140 C3 C 0.809629100 1.036611090 0.299188370 C4 C 0.831301090 0.553956530 0.243108930 C5 C 0.809599110 0.511339600 0.189153840 C6 C 0.768087230 1.117412030 0.407626290 C7 C 0.851900730 0.890764470 0.246129830 C8 C 0.787055670 1.147863610 0.297506510 C9 C 0.809054830 0.573177630 0.133576220 C10 C 0.810169580 0.972974070 0.354122870 C11 C 0.767126220 0.364300480 0.138497400 C12 C 0.830500850 0.678387220 0.132530870 C13 C 0.926308300 0.742634740 0.270530300 C14 C 0.831682530 0.867586540 0.355187320 C15 C 0.876426640 0.831947390 0.192147920 C16 C 0.851696850 0.720115830 0.185146680 C17 C 1.010744530 0.742732030 0.270021460 C18 C 0.851998210 0.657158860 0.240657030 C19 C 0.967956090 0.711155520 0.298046750 C20 C 0.852200170 0.827710710 0.301605220 C21 C 1.055880240 0.839251290 0.184780520 C22 C 0.830889190 0.993609230 0.245178390 C23 C 0.967844680 0.836378900 0.187747560 C24 C 0.926049270 0.805639820 0.215036430 C25 C 1.010978440 0.805469200 0.214758600 C26 C 1.095304370 0.741812580 0.270431740 C27 C 0.766342240 1.182783450 0.356391680 C28 C 0.765366060 0.419441700 0.083606930 C29 C 1.097993940 0.802081040 0.217333440 N1 N 0.789217540 1.015509870 0.407200790 N2 N 0.788455850 0.407839520 0.190045750 N3 N 1.053247280 0.712443700 0.296500290 H1 H 0.877173670 0.667376880 0.337101210 H2 H 0.789646080 0.969834380 0.446456470 H3 H 0.831526170 0.505567440 0.285767190 H4 H 0.788884670 0.363739280 0.229864360 H5 H 0.829477210 0.723916160 0.089032340 H6 H 0.831909340 0.819138980 0.397824740 H7 H 0.876204250 0.880486010 0.149397740 H8 H 0.968162150 0.662743910 0.340697140 H9 H 0.829879490 1.044642980 0.203646980 H10 H 0.969219360 0.884668750 0.145213900 H11 H 1.052996980 0.667554560 0.336043170 H12 H 1.131808900 0.824019460 0.197859830 H13 H 0.748225970 0.382766350 0.043649210 H14 H 0.749360930 1.263014890 0.358211440 H15 H 0.751796820 0.282783470 0.144747390 H16 H 0.752899460 1.141941620 0.451772450 H17 H 1.126199320 0.713463460 0.295262720 O1 O 0.786206470 1.204602490 0.250066100 O2 O 1.056823030 0.893979040 0.136605300 O3 O 0.785421150 0.581746110 0.027484060 #END data_TH1_02082 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 35.0826 _cell_length_b 8.1064 _cell_length_c 22.9702 _cell_angle_alpha 90.0 _cell_angle_beta 63.1062 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.369990240 0.843898720 0.789003780 C2 C 0.470683370 1.020750980 0.922017540 C3 C 0.383649230 1.289606460 0.678662150 C4 C 0.430424790 0.771795220 0.819976580 C5 C 0.454221660 0.819111860 0.852917250 C6 C 0.408891560 1.280696200 0.544884650 C7 C 0.367104370 1.144348580 0.779094260 C8 C 0.387690560 1.448073910 0.643729090 C9 C 0.445801280 0.969553430 0.887094750 C10 C 0.392312200 1.137924480 0.645292690 C11 C 0.509916580 0.760614610 0.883577900 C12 C 0.413241050 1.072465410 0.887975500 C13 C 0.324198660 0.854928670 0.843384650 C14 C 0.388369320 0.988400010 0.678913510 C15 C 0.353798390 1.122608550 0.851813650 C16 C 0.389983980 1.026488740 0.855851060 C17 C 0.252386000 0.764594030 0.911564340 C18 C 0.398762610 0.875076720 0.821715350 C19 C 0.293301580 0.734753580 0.859823240 C20 C 0.375897510 0.992872190 0.745000920 C21 C 0.200155150 0.947689930 1.000615150 C22 C 0.370967870 1.290164030 0.746200220 C23 C 0.275426620 1.035234730 0.928021400 C24 C 0.315377640 1.006329260 0.877533220 C25 C 0.243184250 0.914826690 0.945966560 C26 C 0.180614370 0.671654730 0.979269870 C27 C 0.401047940 1.430633120 0.574027470 C28 C 0.503447100 0.903489130 0.917319850 C29 C 0.169678760 0.813328680 1.014305260 N1 N 0.404787170 1.137766990 0.578827860 N2 N 0.486290540 0.718109500 0.852123910 N3 N 0.220591150 0.646336810 0.929329620 H1 H 0.376779200 0.727068150 0.762671670 H2 H 0.410969040 1.029092610 0.555049160 H3 H 0.437177600 0.655436210 0.793740320 H4 H 0.492262560 0.610524820 0.827635390 H5 H 0.407549350 1.187456750 0.914713610 H6 H 0.395128430 0.871998630 0.652704940 H7 H 0.347022180 1.239268450 0.878101640 H8 H 0.300073540 0.618399280 0.833581710 H9 H 0.364531870 1.408949510 0.770468250 H10 H 0.267328100 1.149577440 0.955457940 H11 H 0.227245650 0.538930870 0.904646500 H12 H 0.137776860 0.829652520 1.053536360 H13 H 0.522674610 0.933625640 0.941692320 H14 H 0.404585020 1.541492220 0.545831610 H15 H 0.534095920 0.671990020 0.879552430 H16 H 0.418840050 1.265298450 0.493172580 H17 H 0.158411700 0.570496790 0.988725330 O1 O 0.380291930 1.581588640 0.671948160 O2 O 0.191500290 1.077900790 1.031192320 O3 O 0.463836010 1.151448880 0.952070480 #END data_TH1_02083 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,1/2-z 3 -x,1/2+y,-z 4 1/2-x,-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,1/2+z 7 +x,1/2-y,+z 8 1/2+x,+y,1/2-z _cell_length_a 13.0927 _cell_length_b 49.8178 _cell_length_c 11.877 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.764452570 0.086048220 0.420741100 C2 C 0.926212280 0.181613980 0.206370260 C3 C 1.026416930 0.062595330 0.617848880 C4 C 0.744880740 0.136442390 0.371702380 C5 C 0.786721680 0.159241460 0.318587230 C6 C 1.009627980 0.051407900 0.847062870 C7 C 0.946519930 0.075767770 0.443069720 C8 C 1.119918330 0.054619310 0.680558940 C9 C 0.881334390 0.157706250 0.262690240 C10 C 0.931242550 0.064500420 0.672369140 C11 C 0.773879550 0.205980450 0.269948980 C12 C 0.933808600 0.133059540 0.260481210 C13 C 0.763988060 0.065627930 0.324787990 C14 C 0.843071870 0.072078680 0.612067360 C15 C 0.939461020 0.082680400 0.317999840 C16 C 0.893090670 0.110787180 0.312279340 C17 C 0.694646150 0.032087420 0.201318650 C18 C 0.798007600 0.112601440 0.368116250 C19 C 0.682324820 0.050057120 0.292027290 C20 C 0.851408390 0.077602660 0.498834580 C21 C 0.802805390 0.011182160 0.049206780 C22 C 1.032493840 0.068367110 0.502059350 C23 C 0.870935700 0.046238510 0.180407230 C24 C 0.859051900 0.063787090 0.268925520 C25 C 0.788903380 0.030059390 0.144971690 C26 C 0.623648600 -0.001474230 0.078608760 C27 C 1.103380540 0.049194420 0.799758390 C28 C 0.864431500 0.205867530 0.214808050 C29 C 0.712166070 -0.004401810 0.020880350 N1 N 0.925500830 0.058809000 0.786325770 N2 N 0.735269240 0.183525030 0.320643800 N3 N 0.614057100 0.016138080 0.166266550 H1 H 0.691091970 0.087460400 0.463814200 H2 H 0.857322790 0.060184580 0.825165810 H3 H 0.671811780 0.137840470 0.414618650 H4 H 0.667585740 0.184578010 0.360693470 H5 H 1.006465290 0.132539260 0.216773330 H6 H 0.769983070 0.073488030 0.654936270 H7 H 1.012714550 0.081271050 0.274999530 H8 H 0.609264380 0.051467340 0.334954170 H9 H 1.106868050 0.066714250 0.462559710 H10 H 0.942495190 0.044201730 0.135302520 H11 H 0.546682040 0.017621920 0.206706340 H12 H 0.717345920 -0.018512400 -0.048089010 H13 H 0.892937100 0.223967370 0.175548910 H14 H 1.168473690 0.043295860 0.850071840 H15 H 0.726922360 0.223800720 0.277085430 H16 H 0.995861820 0.047460130 0.935453990 H17 H 0.555529810 -0.012873140 0.058790260 O1 O 1.203598910 0.052850700 0.634547580 O2 O 0.884386450 0.009114550 -0.000977590 O3 O 1.008617310 0.180685330 0.157234410 #END data_TH1_02084 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,1/2-z 3 -x,1/2+y,-z 4 1/2-x,-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,1/2+z 7 +x,1/2-y,+z 8 1/2+x,+y,1/2-z _cell_length_a 13.6255 _cell_length_b 26.6817 _cell_length_c 17.827 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.349458090 0.935901410 0.500024280 C2 C 0.148972740 0.839419250 0.748013500 C3 C 0.200559790 1.078582090 0.500010560 C4 C 0.358630100 0.887450010 0.625716140 C5 C 0.307244150 0.864361230 0.685037690 C6 C 0.304439800 1.168584720 0.499988250 C7 C 0.201246540 0.988057290 0.500033100 C8 C 0.144431800 1.126378290 0.499989890 C9 C 0.203959680 0.863657890 0.685760160 C10 C 0.303857120 1.078451860 0.500011380 C11 C 0.309967390 0.819333630 0.801881940 C12 C 0.152468510 0.886358420 0.626363460 C13 C 0.306211760 0.909359600 0.431668130 C14 C 0.356328910 1.032904380 0.500019530 C15 C 0.158543530 0.935118360 0.500035640 C16 C 0.202498200 0.908912290 0.568420710 C17 C 0.307201180 0.864391220 0.314985020 C18 C 0.306226230 0.909352080 0.568375340 C19 C 0.358600380 0.887467730 0.374310530 C20 C 0.304974750 0.988453000 0.500029130 C21 C 0.148916380 0.839467960 0.252014370 C22 C 0.150156010 1.032548560 0.500021850 C23 C 0.152441070 0.886377090 0.373689900 C24 C 0.202483300 0.908919400 0.431635980 C25 C 0.203917200 0.863690010 0.314274130 C26 C 0.309898180 0.819375600 0.198129750 C27 C 0.205182390 1.171337760 0.499984260 C28 C 0.210784970 0.817343570 0.805981780 C29 C 0.210715040 0.817390170 0.194039880 N1 N 0.353257270 1.123812650 0.500002820 N2 N 0.357717090 0.842001610 0.743575810 N3 N 0.357661550 0.842039070 0.256433640 H1 H 0.429488660 0.936231610 0.500021490 H2 H 0.427170030 1.123631240 0.500002310 H3 H 0.438346250 0.887788710 0.625692650 H4 H 0.431618250 0.842551630 0.742946240 H5 H 0.072997950 0.885184710 0.628575530 H6 H 0.436045580 1.033215040 0.500016960 H7 H 0.078633930 0.934792060 0.500041850 H8 H 0.438316540 0.887806130 0.374322280 H9 H 0.070645110 1.033923990 0.500017730 H10 H 0.072969930 0.885204610 0.371488940 H11 H 0.431562960 0.842585450 0.257056500 H12 H 0.175083880 0.799187720 0.147169000 H13 H 0.175165140 0.799135310 0.852852740 H14 H 0.168704890 1.207339290 0.499978400 H15 H 0.357090000 0.803142950 0.844395890 H16 H 0.350783910 1.201569120 0.499983500 H17 H 0.357010700 0.803188310 0.155606520 O1 O 0.054361830 1.127278100 0.500008860 O2 O 0.058876160 0.838476680 0.250361900 O3 O 0.058932780 0.838426810 0.749675310 #END data_TH1_02085 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,+y,1/2-z 4 1/2-x,1/2-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,-y,1/2+z 8 1/2+x,1/2+y,1/2-z _cell_length_a 16.787 _cell_length_b 13.8393 _cell_length_c 22.9149 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.353436810 0.185196760 0.894133090 C2 C 0.025091360 0.104781410 0.956061130 C3 C 0.318490040 0.313528760 0.724493770 C4 C 0.238064150 0.198723580 0.968724750 C5 C 0.157942220 0.177814370 0.982198190 C6 C 0.387411290 0.490266250 0.695246070 C7 C 0.297527470 0.186698200 0.795256990 C8 C 0.303923790 0.353482180 0.665205820 C9 C 0.109663160 0.127250360 0.942332250 C10 C 0.365956560 0.363371900 0.765205200 C11 C 0.048025510 0.187597240 1.049247520 C12 C 0.142454030 0.097745910 0.888696620 C13 C 0.386168110 0.085005760 0.879710660 C14 C 0.379380490 0.324799350 0.821301490 C15 C 0.265457510 0.091646110 0.819690570 C16 C 0.220639650 0.118093170 0.875471340 C17 C 0.476518470 -0.049314240 0.884239060 C18 C 0.268477830 0.168917370 0.915896020 C19 C 0.454496930 0.044413450 0.902175340 C20 C 0.345319750 0.237485990 0.835727020 C21 C 0.452096770 -0.199637270 0.824755720 C22 C 0.284493290 0.224453960 0.740525320 C23 C 0.359979720 -0.057340110 0.821811850 C24 C 0.338396360 0.034133200 0.839265590 C25 C 0.429474160 -0.100754870 0.843992380 C26 C 0.567791140 -0.182979330 0.889429980 C27 C 0.342421090 0.446062370 0.654079770 C28 C -0.001577210 0.139285240 1.012889830 C29 C 0.525239940 -0.236312270 0.850901340 N1 N 0.399331500 0.451017240 0.749303630 N2 N 0.125502400 0.206777620 1.034940890 N3 N 0.544880330 -0.092219790 0.905988170 H1 H 0.390316130 0.224416730 0.925338070 H2 H 0.433275630 0.486557090 0.778502460 H3 H 0.274818710 0.237790540 0.999794040 H4 H 0.160154540 0.242953270 1.063399170 H5 H 0.103732100 0.058968210 0.858953200 H6 H 0.416110690 0.363839990 0.852398340 H7 H 0.228631790 0.052492290 0.788531000 H8 H 0.491221100 0.083501630 0.933254170 H9 H 0.248259410 0.187877600 0.708194710 H10 H 0.325057110 -0.098825210 0.790899520 H11 H 0.578453480 -0.055280330 0.934780800 H12 H 0.544933950 -0.307911170 0.838664440 H13 H -0.062584380 0.125225350 1.025466740 H14 H 0.334107810 0.478971210 0.611704980 H15 H 0.029289540 0.213768480 1.091629500 H16 H 0.416471260 0.559046490 0.687780960 H17 H 0.622262270 -0.209006710 0.909303850 O1 O 0.262703120 0.311138200 0.629100520 O2 O 0.411884670 -0.245649590 0.789692340 O3 O -0.017974250 0.060801990 0.921875740 #END data_TH1_02086 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 11.8128 _cell_length_b 13.7068 _cell_length_c 21.0201 _cell_angle_alpha 90.0 _cell_angle_beta 55.8014 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.083369470 0.196751980 0.249970470 C2 C 0.178505530 -0.040276050 -0.004304620 C3 C 0.436374480 0.116255360 0.249998900 C4 C 0.103328800 0.184021870 0.121085520 C5 C 0.126970950 0.124001220 0.060260540 C6 C 0.606812050 0.256888860 0.250018050 C7 C 0.237182010 0.076575740 0.249972740 C8 C 0.556259980 0.083243060 0.250025310 C9 C 0.153434010 0.023741930 0.059526380 C10 C 0.408817080 0.216155510 0.249991380 C11 C 0.147086530 0.106557540 -0.059551660 C12 C 0.156022130 -0.015962000 0.120435060 C13 C -0.033675670 0.143081420 0.320063880 C14 C 0.294828230 0.246631990 0.249978120 C15 C 0.132063520 0.011659830 0.249971140 C16 C 0.132976050 0.042507710 0.179846300 C17 C -0.252477730 0.124009240 0.439707620 C18 C 0.106510880 0.143078690 0.179886130 C19 C -0.154465930 0.184025620 0.378873490 C20 C 0.210662360 0.177127240 0.249970120 C21 C -0.330069120 -0.040260300 0.504286290 C22 C 0.348480780 0.046965160 0.249989050 C23 C -0.103071550 -0.015955490 0.379523160 C24 C -0.007290750 0.042509850 0.320103540 C25 C -0.227480170 0.023751530 0.440443220 C26 C -0.472011060 0.106568400 0.559527800 C27 C 0.639066270 0.162066930 0.250028650 C28 C 0.173101380 0.009693930 -0.063749260 C29 C -0.454385230 0.009706960 0.563727840 N1 N 0.495499450 0.284174720 0.249998480 N2 N 0.124520640 0.162871870 0.000232330 N3 N -0.374995270 0.162882510 0.499741430 H1 H 0.062963440 0.274342690 0.249968190 H2 H 0.475586080 0.355617360 0.249994220 H3 H 0.083003250 0.261312120 0.121104470 H4 H 0.105573350 0.234629320 0.000873140 H5 H 0.176691540 -0.093386940 0.118171920 H6 H 0.274462340 0.323910220 0.249975630 H7 H 0.152449700 -0.065812060 0.249969930 H8 H -0.174756000 0.261315750 0.378856300 H9 H 0.372492610 -0.029362530 0.249998460 H10 H -0.086925270 -0.093380020 0.381785080 H11 H -0.392666130 0.234638470 0.499098000 H12 H -0.533070110 -0.032880100 0.611790320 H13 H 0.190542350 -0.032893920 -0.111808410 H14 H 0.727846370 0.142813390 0.250038210 H15 H 0.142649860 0.144937040 -0.103148480 H16 H 0.667093510 0.316435020 0.250021030 H17 H -0.563651770 0.144947950 0.603126970 O1 O 0.582037500 -0.003514340 0.250011700 O2 O -0.310171540 -0.127831570 0.505986490 O3 O 0.201799630 -0.127847880 -0.006002830 #END data_TH1_02087 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 3/4-y,1/4+x,1/4+z 3 -x,1/2-y,+z 4 1/4+y,1/4-x,1/4+z 5 1/2+x,1/2+y,1/2+z 6 1/4-y,3/4+x,3/4+z 7 1/2-x,-y,1/2+z 8 3/4+y,3/4-x,3/4+z 9 -x,-y,-z 10 1/4+y,3/4-x,3/4-z 11 +x,1/2+y,-z 12 3/4-y,3/4+x,3/4-z 13 1/2-x,1/2-y,1/2-z 14 3/4+y,1/4-x,1/4-z 15 1/2+x,+y,1/2-z 16 1/4-y,1/4+x,1/4-z _cell_length_a 28.7799 _cell_length_b 28.7799 _cell_length_c 14.8642 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.298209800 0.386589920 0.467336140 C2 C 0.215176800 0.569634030 0.495200630 C3 C 0.204052340 0.323497100 0.277424180 C4 C 0.307498660 0.476057020 0.461991870 C5 C 0.286045970 0.519943180 0.469252630 C6 C 0.236524480 0.278163970 0.124090370 C7 C 0.220235450 0.366154660 0.413811620 C8 C 0.169609050 0.302527890 0.214875720 C9 C 0.238181140 0.523545130 0.487387800 C10 C 0.252049320 0.320672560 0.260101650 C11 C 0.291983510 0.603268500 0.465248750 C12 C 0.211924910 0.482676560 0.498205650 C13 C 0.284659380 0.363931240 0.556495030 C14 C 0.284400820 0.340677460 0.319886620 C15 C 0.209680630 0.392299570 0.500887710 C16 C 0.232803470 0.439814150 0.491138480 C17 C 0.296213750 0.323003460 0.695490900 C18 C 0.280901850 0.436684330 0.472911500 C19 C 0.314406640 0.342261790 0.615697240 C20 C 0.268340500 0.363067650 0.395625750 C21 C 0.228804250 0.305662340 0.798425460 C22 C 0.188710630 0.346607320 0.355387110 C23 C 0.218868720 0.348206070 0.652684530 C24 C 0.236563000 0.367020000 0.574770070 C25 C 0.248388250 0.325841600 0.714499230 C26 C 0.308574210 0.281958590 0.834373700 C27 C 0.189944190 0.279637780 0.136774360 C28 C 0.246156250 0.609159560 0.482563530 C29 C 0.262971390 0.283489270 0.856689390 N1 N 0.267042740 0.297908920 0.183321790 N2 N 0.311793210 0.560222610 0.458618340 N3 N 0.325179050 0.300969520 0.756444230 H1 H 0.335320440 0.384196560 0.453267330 H2 H 0.301401700 0.295928860 0.171060660 H3 H 0.344462370 0.473657430 0.447976210 H4 H 0.346035930 0.557563410 0.445640770 H5 H 0.175161310 0.486627490 0.512100670 H6 H 0.321369110 0.338302220 0.305900380 H7 H 0.172625390 0.394689510 0.514928040 H8 H 0.351369440 0.339881100 0.601660470 H9 H 0.151542610 0.348178590 0.366799830 H10 H 0.182226190 0.349808010 0.669276200 H11 H 0.359388020 0.298978500 0.742706270 H12 H 0.250904380 0.268121030 0.918842870 H13 H 0.231513420 0.643679290 0.487403500 H14 H 0.166693780 0.263686250 0.088671430 H15 H 0.315535010 0.632206710 0.455677760 H16 H 0.252267490 0.261320770 0.066490940 H17 H 0.334462770 0.265642200 0.876797040 O1 O 0.127619810 0.304630650 0.228782310 O2 O 0.187206300 0.307766080 0.816200930 O3 O 0.173487870 0.573502030 0.510951220 #END data_TH1_02088 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,-z _cell_length_a 34.9172 _cell_length_b 13.2061 _cell_length_c 12.9015 _cell_angle_alpha 90.0 _cell_angle_beta 34.1187 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.172500310 0.770750770 0.386824100 C2 C 0.230307440 0.567688080 -0.131496130 C3 C 0.317256180 0.619006970 0.260938470 C4 C 0.201102350 0.782125730 0.127090070 C5 C 0.214956660 0.730014730 0.003006600 C6 C 0.406508200 0.727346880 0.187555510 C7 C 0.226395790 0.618533680 0.337933140 C8 C 0.365802450 0.561727850 0.218617600 C9 C 0.215766220 0.623469580 -0.001255530 C10 C 0.316054760 0.725569140 0.264176830 C11 C 0.241618840 0.734602500 -0.238631500 C12 C 0.202542800 0.569443610 0.120221650 C13 C 0.104250560 0.724405820 0.571924200 C14 C 0.269795920 0.779105570 0.304503480 C15 C 0.173701080 0.573788980 0.381679250 C16 C 0.189013920 0.620176390 0.241414680 C17 C -0.012687270 0.722476070 0.889866480 C18 C 0.188351810 0.727189400 0.244291720 C19 C 0.046443440 0.777003530 0.729605320 C20 C 0.225714920 0.725547150 0.340748480 C21 C -0.074805980 0.557585040 1.057196990 C22 C 0.271578210 0.566408340 0.298554470 C23 C 0.047104700 0.564298120 0.725775000 C24 C 0.104864590 0.617390780 0.569233270 C25 C -0.012757450 0.615902420 0.889037830 C26 C -0.129796160 0.722303790 1.208313330 C27 C 0.410298480 0.624986560 0.182215450 C28 C 0.243172210 0.632340710 -0.249768890 C29 C -0.133276850 0.619875450 1.216799860 N1 N 0.361069540 0.777123690 0.227096310 N2 N 0.228004590 0.782977350 -0.116733750 N3 N -0.071670900 0.773054370 1.050741930 H1 H 0.172000120 0.853316370 0.388974460 H2 H 0.360120650 0.853371380 0.229491150 H3 H 0.200601220 0.864366660 0.129273270 H4 H 0.227403000 0.859209880 -0.113454000 H5 H 0.203549730 0.487489460 0.113511170 H6 H 0.269279500 0.861347100 0.306660420 H7 H 0.174206030 0.491348300 0.379521070 H8 H 0.045963690 0.859245200 0.731704310 H9 H 0.273780830 0.484400980 0.294985140 H10 H 0.045397770 0.482253990 0.729639920 H11 H -0.071505590 0.849312490 1.051023130 H12 H -0.180015910 0.581930550 1.343542030 H13 H 0.254101760 0.596305990 -0.347687800 H14 H 0.446810830 0.587825600 0.150490520 H15 H 0.251034930 0.783864860 -0.325318220 H16 H 0.439133790 0.775587180 0.160904450 H17 H -0.172695590 0.769833510 1.325427770 O1 O 0.367651370 0.468821770 0.215077730 O2 O -0.075883960 0.464651100 1.059273020 O3 O 0.231267390 0.474821510 -0.137362290 #END data_TH1_02089 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,+y,1/2-z 4 1/2-x,1/2-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,-y,1/2+z 8 1/2+x,1/2+y,1/2-z _cell_length_a 14.5499 _cell_length_b 11.5821 _cell_length_c 33.2411 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.552208560 0.797770520 0.105240120 C2 C 0.336437300 0.654805800 -0.032736650 C3 C 0.596310280 0.466861670 0.161588280 C4 C 0.525873270 0.800754640 0.028191570 C5 C 0.471694760 0.764214240 -0.004592200 C6 C 0.771495380 0.394124390 0.184171820 C7 C 0.498461880 0.612324730 0.131979150 C8 C 0.606425710 0.351725650 0.180881600 C9 C 0.394093720 0.693867760 0.001600630 C10 C 0.673127210 0.538086520 0.154773590 C11 C 0.442904180 0.762977440 -0.075832440 C12 C 0.371193480 0.660350590 0.041038130 C13 C 0.480556120 0.854568500 0.132382930 C14 C 0.662729350 0.647114900 0.136460120 C15 C 0.409124790 0.667764030 0.117494650 C16 C 0.423994020 0.695927590 0.073071070 C17 C 0.414348760 1.002412320 0.173921480 C18 C 0.501744060 0.766565190 0.066436540 C19 C 0.486910400 0.962585030 0.149468980 C20 C 0.576170600 0.683006380 0.125310240 C21 C 0.259583930 0.974061190 0.206536390 C22 C 0.508740680 0.505939790 0.149858760 C23 C 0.332036850 0.822997470 0.162927320 C24 C 0.402793300 0.783981150 0.139054780 C25 C 0.336528290 0.932985700 0.180806370 C26 C 0.349335560 1.151616620 0.215415710 C27 C 0.700537670 0.321477760 0.191579460 C28 C 0.367484500 0.695337530 -0.071957740 C29 C 0.272651240 1.089242120 0.223242430 N1 N 0.759218540 0.499394240 0.166347960 N2 N 0.494073770 0.797038140 -0.043437490 N3 N 0.418581330 1.110609140 0.191559520 H1 H 0.612191100 0.852264280 0.100102770 H2 H 0.814087620 0.550500070 0.161443540 H3 H 0.585627590 0.855031970 0.023087580 H4 H 0.549631500 0.847369420 -0.047798920 H5 H 0.311053980 0.606170450 0.044797710 H6 H 0.722456830 0.701424040 0.131336860 H7 H 0.349237150 0.613344980 0.122623690 H8 H 0.546669860 1.016840150 0.144347910 H9 H 0.450997540 0.449075630 0.155522210 H10 H 0.271214370 0.771656470 0.168816030 H11 H 0.474329390 1.160139990 0.186592740 H12 H 0.219063240 1.124083020 0.242244750 H13 H 0.328425680 0.669835470 -0.098176000 H14 H 0.712479370 0.238734930 0.205726880 H15 H 0.467007020 0.793934300 -0.104714630 H16 H 0.841862390 0.373153550 0.191904250 H17 H 0.360256470 1.237316290 0.227554390 O1 O 0.540302660 0.288349120 0.187070860 O2 O 0.191169190 0.914810550 0.212912560 O3 O 0.268535110 0.593423150 -0.027959570 #END data_TH1_02090 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,+y,1/2-z 4 1/2-x,1/2-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,-y,1/2+z 8 1/2+x,1/2+y,1/2-z _cell_length_a 17.639 _cell_length_b 11.0086 _cell_length_c 33.0113 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.600362520 0.270856810 0.398782060 C2 C 0.539703490 -0.195151090 0.474032880 C3 C 0.371453140 0.401876860 0.384393620 C4 C 0.626227560 0.118292680 0.456883050 C5 C 0.609960780 0.004239220 0.474266640 C6 C 0.328991960 0.632483500 0.410879710 C7 C 0.468355650 0.248595360 0.376665270 C8 C 0.291555160 0.441102750 0.378442230 C9 C 0.557311780 -0.074652100 0.455981790 C10 C 0.424822120 0.478917970 0.402957440 C11 C 0.631000610 -0.141903780 0.527235470 C12 C 0.520997180 -0.038160630 0.420029040 C13 C 0.622995550 0.235360390 0.355710930 C14 C 0.500440540 0.440785120 0.408440640 C15 C 0.502814540 0.126722070 0.364389620 C16 C 0.536800590 0.073123760 0.403020540 C17 C 0.699819790 0.231298500 0.295670690 C18 C 0.589794740 0.151483720 0.421689030 C19 C 0.687278340 0.272546820 0.335548590 C20 C 0.521386850 0.326855200 0.395349950 C21 C 0.660137320 0.109202610 0.234653230 C22 C 0.394576280 0.285969030 0.371337220 C23 C 0.582356210 0.116874770 0.298083150 C24 C 0.570020410 0.157047000 0.337004910 C25 C 0.647517030 0.153290590 0.276694360 C26 C 0.777616180 0.228539200 0.235850310 C27 C 0.274908070 0.562921600 0.393268620 C28 C 0.581017240 -0.221984890 0.511206440 C29 C 0.729617390 0.153490100 0.215869120 N1 N 0.401898650 0.592930650 0.415776260 N2 N 0.645595690 -0.031907930 0.509651540 N3 N 0.763889920 0.266993200 0.274545510 H1 H 0.641251650 0.331279580 0.413200340 H2 H 0.440180360 0.647907000 0.429051110 H3 H 0.666950640 0.178507420 0.471235550 H4 H 0.683244100 0.024688220 0.522684250 H5 H 0.480759530 -0.100952940 0.406704410 H6 H 0.541188720 0.500939780 0.422800880 H7 H 0.461982740 0.066394330 0.349995070 H8 H 0.727993170 0.332739450 0.349918060 H9 H 0.352137390 0.228836650 0.357157190 H10 H 0.543189190 0.056791660 0.282628750 H11 H 0.801238040 0.322814940 0.288182370 H12 H 0.742059480 0.124674280 0.185260670 H13 H 0.570694530 -0.308316040 0.525840200 H14 H 0.217712850 0.596799810 0.389833460 H15 H 0.662222670 -0.160245820 0.554820330 H16 H 0.317693470 0.723183310 0.422075850 H17 H 0.829491260 0.262368670 0.222393910 O1 O 0.244176760 0.375250440 0.362333330 O2 O 0.615197390 0.041185510 0.217578760 O3 O 0.493959640 -0.265203380 0.458557860 #END data_TH1_02091 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,+y,1/2-z 4 1/2-x,1/2-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,-y,1/2+z 8 1/2+x,1/2+y,1/2-z _cell_length_a 12.6065 _cell_length_b 13.2165 _cell_length_c 42.037 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.128666970 0.675409960 0.598331590 C2 C 0.283492710 0.498472430 0.480930880 C3 C 0.369981080 0.570264110 0.663146550 C4 C 0.180909440 0.697171980 0.539140530 C5 C 0.218763630 0.651400110 0.511049530 C6 C 0.474199920 0.702659150 0.704228420 C7 C 0.239643260 0.542759090 0.621928780 C8 C 0.452318360 0.528760080 0.684857410 C9 C 0.243522830 0.547575510 0.510415210 C10 C 0.344734330 0.674001010 0.663187660 C11 C 0.268755600 0.665804290 0.456025380 C12 C 0.229994350 0.489854800 0.538251470 C13 C 0.033467960 0.608662360 0.606405630 C14 C 0.266505830 0.712529630 0.642500690 C15 C 0.173868470 0.483366900 0.597785760 C16 C 0.193061780 0.534400700 0.565690180 C17 C -0.146698450 0.569988330 0.620414740 C18 C 0.168484760 0.638737700 0.566004860 C19 C -0.067381100 0.641861260 0.613439620 C20 C 0.215043690 0.647091670 0.622211160 C21 C -0.206341490 0.389356270 0.627522120 C22 C 0.316014570 0.505288460 0.642137170 C23 C -0.019547810 0.434267830 0.612925680 C24 C 0.057967970 0.504307720 0.606113680 C25 C -0.123352090 0.465849680 0.620204960 C26 C -0.327517130 0.532977240 0.634454870 C27 C 0.502235550 0.603797280 0.705386230 C28 C 0.294005030 0.566442690 0.453811260 C29 C -0.310350180 0.431815360 0.634662950 N1 N 0.397979500 0.737759440 0.683889010 N2 N 0.232181360 0.708015260 0.483621220 N3 N -0.248920840 0.600844120 0.627590080 H1 H 0.109723440 0.755914620 0.598560710 H2 H 0.379786620 0.811958990 0.683878570 H3 H 0.162033980 0.777358880 0.539379340 H4 H 0.214421910 0.782292680 0.484129640 H5 H 0.249771060 0.410135820 0.536986040 H6 H 0.247610560 0.792712910 0.642720530 H7 H 0.192791650 0.402985730 0.597557540 H8 H -0.086222180 0.722055820 0.613667880 H9 H 0.337278250 0.425835670 0.642687090 H10 H -0.004128090 0.353578170 0.612964870 H11 H -0.265448500 0.675396080 0.627726760 H12 H -0.374181090 0.380040960 0.640191970 H13 H 0.322755530 0.535292540 0.431636680 H14 H 0.562857010 0.578364050 0.721742290 H15 H 0.276030660 0.717451410 0.436137420 H16 H 0.510390380 0.759492710 0.719291260 H17 H -0.404229350 0.565914820 0.639697170 O1 O 0.475482460 0.438556080 0.685173700 O2 O -0.187555330 0.298225490 0.627471430 O3 O 0.305550790 0.408070400 0.479900280 #END data_TH1_02092 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 9.9681 _cell_length_b 23.0863 _cell_length_c 29.5987 _cell_angle_alpha 90.0 _cell_angle_beta 106.6685 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.113253510 0.830251580 0.165038190 C2 C 0.014083300 0.745166930 -0.026098960 C3 C 0.222579670 0.670063680 0.241829770 C4 C 0.160557130 0.837983420 0.083659370 C5 C 0.133823650 0.816053780 0.037461080 C6 C 0.464382990 0.660337400 0.317398520 C7 C 0.071276990 0.728398010 0.180243600 C8 C 0.253726390 0.613521460 0.266703440 C9 C 0.043080250 0.768664750 0.022534060 C10 C 0.312629350 0.717834350 0.255905080 C11 C 0.172748600 0.820553850 -0.038976090 C12 C -0.020810210 0.743366310 0.054390790 C13 C -0.034670400 0.842285790 0.168015910 C14 C 0.282049560 0.771250090 0.232066970 C15 C -0.054882470 0.742614950 0.138321610 C16 C 0.005163350 0.764710380 0.099494290 C17 C -0.221233280 0.897147620 0.183587380 C18 C 0.096501760 0.812324650 0.114035230 C19 C -0.080665620 0.893078230 0.182932470 C20 C 0.162581330 0.776031540 0.194738200 C21 C -0.461800960 0.853855960 0.169767030 C22 C 0.101288280 0.676297590 0.203552780 C23 C -0.263246000 0.798739570 0.154165480 C24 C -0.126084220 0.794688550 0.153505240 C25 C -0.313348010 0.850071700 0.169227840 C26 C -0.406548470 0.952865790 0.199428800 C27 C 0.382262320 0.612751370 0.305665240 C28 C 0.086670990 0.775142780 -0.055550750 C29 C -0.500477060 0.909246980 0.186090830 N1 N 0.431917320 0.711567710 0.293585060 N2 N 0.196572640 0.840851890 0.006035990 N3 N -0.270831450 0.947606650 0.198397330 H1 H 0.183740540 0.866986790 0.176238210 H2 H 0.496201820 0.745806060 0.303596760 H3 H 0.230763820 0.874572570 0.094830250 H4 H 0.261470930 0.874753980 0.016792760 H5 H -0.090103690 0.706945890 0.041820580 H6 H 0.352229700 0.807852880 0.243210560 H7 H -0.125253970 0.705932330 0.127139480 H8 H -0.010425590 0.929659850 0.194089240 H9 H 0.034111200 0.638710560 0.193588720 H10 H -0.336772270 0.763285630 0.143338480 H11 H -0.204737300 0.981236580 0.208657150 H12 H -0.607135360 0.914741040 0.187310820 H13 H 0.069959190 0.760093180 -0.091346240 H14 H 0.410800490 0.572837420 0.325192300 H15 H 0.227547600 0.843364500 -0.060330910 H16 H 0.560233190 0.660591800 0.346226330 H17 H -0.433346750 0.994313760 0.211651020 O1 O 0.176546100 0.571359620 0.254958360 O2 O -0.543732760 0.813286400 0.157397650 O3 O -0.064670120 0.703871590 -0.039777700 #END data_TH1_02093 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,+y,1/2-z 4 1/2-x,1/2-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,-y,1/2+z 8 1/2+x,1/2+y,1/2-z _cell_length_a 11.2809 _cell_length_b 19.6157 _cell_length_c 32.835 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.174387310 0.721348870 0.960466000 C2 C -0.155975260 0.928814450 0.906129440 C3 C 0.246004280 0.621685730 0.845966700 C4 C 0.111825840 0.848334150 0.958325730 C5 C 0.029561600 0.897284220 0.944539370 C6 C 0.477247820 0.598182760 0.819545180 C7 C 0.112348240 0.666260330 0.896893080 C8 C 0.264116760 0.587042940 0.806167980 C9 C -0.068633920 0.877652140 0.920837990 C10 C 0.342979170 0.642312810 0.869957660 C11 C -0.034035280 1.014169170 0.941198620 C12 C -0.083718910 0.808353060 0.911040090 C13 C 0.093952860 0.670626990 0.982436910 C14 C 0.324763540 0.675114260 0.907651670 C15 C -0.006360870 0.683738510 0.916696770 C16 C -0.003516430 0.760507640 0.924467550 C17 C 0.027525400 0.598771310 1.037073400 C18 C 0.094709050 0.780903500 0.948250090 C19 C 0.110438060 0.645532260 1.021192670 C20 C 0.210508750 0.686711250 0.920690010 C21 C -0.158690680 0.528699500 1.030152700 C22 C 0.130296190 0.634249610 0.860112060 C23 C -0.085110140 0.604528410 0.974224170 C24 C -0.004274050 0.650168690 0.958673900 C25 C -0.070674390 0.577982090 1.013729470 C26 C -0.037366860 0.527139840 1.092174830 C27 C 0.387964280 0.577070310 0.795019390 C28 C -0.130262480 0.998709260 0.918323980 C29 C -0.133633020 0.505071570 1.071345890 N1 N 0.456745140 0.629881450 0.855956550 N2 N 0.044189820 0.965520780 0.954125050 N3 N 0.041507310 0.572555660 1.075939440 H1 H 0.250159080 0.737115590 0.978812290 H2 H 0.526003090 0.644683240 0.873172650 H3 H 0.187314350 0.864017410 0.976599630 H4 H 0.114518530 0.979453950 0.971085580 H5 H -0.160203150 0.794893730 0.892743970 H6 H 0.400211050 0.690828270 0.925936180 H7 H -0.082013020 0.667996690 0.898375450 H8 H 0.185926340 0.661244100 1.039457920 H9 H 0.057543680 0.617743810 0.840931190 H10 H -0.161617420 0.587508780 0.957031050 H11 H 0.111837770 0.587500900 1.092588800 H12 H -0.194413470 0.469103860 1.085028660 H13 H -0.190524040 1.038360120 0.908565100 H14 H 0.407062860 0.552138680 0.766382290 H15 H -0.013494720 1.065786430 0.950556670 H16 H 0.569777530 0.591219090 0.811777110 H17 H -0.017299630 0.510161280 1.122798870 O1 O 0.180726220 0.568687250 0.784803190 O2 O -0.244868070 0.509929450 1.010273520 O3 O -0.242135860 0.912718370 0.885421970 #END data_TH1_02094 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 14.2745 _cell_length_b 30.4625 _cell_length_c 10.9464 _cell_angle_alpha 90.0 _cell_angle_beta 139.2864 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.438616890 0.622558820 0.161370960 C2 C 0.441188810 0.538991140 -0.312117850 C3 C 0.014662980 0.586162790 -0.135181350 C4 C 0.564101210 0.571435880 0.129369800 C5 C 0.560865840 0.551715330 0.009670750 C6 C -0.029608840 0.547828350 0.049201030 C7 C 0.177842300 0.616540630 -0.123144630 C8 C -0.134409750 0.574465100 -0.246249970 C9 C 0.445765780 0.559600810 -0.184510970 C10 C 0.131435310 0.578172780 0.058807160 C11 C 0.670946390 0.504637840 -0.030976620 C12 C 0.333616320 0.587492510 -0.257917250 C13 C 0.422097530 0.671124070 0.113217580 C14 C 0.272346210 0.589405230 0.162748360 C15 C 0.224637200 0.637663440 -0.197043460 C16 C 0.336590720 0.606766710 -0.141304590 C17 C 0.477692500 0.748092650 0.171460310 C18 C 0.452815970 0.598576030 0.053445190 C19 C 0.507599240 0.704851230 0.239285360 C20 C 0.294156120 0.608342770 0.071592610 C21 C 0.329693760 0.802202010 -0.095262320 C22 C 0.040383820 0.605557590 -0.224365200 C23 C 0.276830600 0.721580270 -0.147442850 C24 C 0.305855070 0.679356070 -0.081499070 C25 C 0.362267400 0.756738070 -0.022093740 C26 C 0.535260020 0.825035690 0.232990480 C27 C -0.146529370 0.554623840 -0.137511550 C28 C 0.563540710 0.510844690 -0.218779930 C29 C 0.426006770 0.835587260 0.048767740 N1 N 0.105789680 0.559080830 0.146185140 N2 N 0.671062230 0.524243820 0.081500060 N3 N 0.561576530 0.782758100 0.294484110 H1 H 0.528313180 0.616225340 0.311615650 H2 H 0.189502290 0.553393960 0.285001510 H3 H 0.653422900 0.565134970 0.279032140 H4 H 0.753308380 0.518645710 0.220482900 H5 H 0.246561010 0.592893680 -0.407976520 H6 H 0.361723490 0.583102610 0.312405840 H7 H 0.135071130 0.643984400 -0.347062950 H8 H 0.596929360 0.698531710 0.388932330 H9 H -0.051787620 0.611280750 -0.373833710 H10 H 0.188781740 0.729323020 -0.295572980 H11 H 0.644110630 0.776496540 0.432919990 H12 H 0.407941250 0.869353710 0.004524900 H13 H 0.566541970 0.494864160 -0.304006720 H14 H -0.252270010 0.545356580 -0.210285080 H15 H 0.762698850 0.483856190 0.040837850 H16 H -0.036498430 0.533134190 0.132309320 H17 H 0.607905540 0.849382270 0.341983800 O1 O -0.237635340 0.581157110 -0.415500040 O2 O 0.229519070 0.810414700 -0.263500700 O3 O 0.341760510 0.545445330 -0.481805360 #END data_TH1_02095 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 11.1175 _cell_length_b 16.9292 _cell_length_c 26.9291 _cell_angle_alpha 90.0 _cell_angle_beta 131.3726 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.317066750 0.934712200 0.206235410 C2 C 0.257860750 0.645117230 0.076502940 C3 C 0.546394890 0.843909590 0.400551670 C4 C 0.362045080 0.858863830 0.136156460 C5 C 0.345573030 0.787395260 0.105263080 C6 C 0.823072030 0.913259080 0.514347760 C7 C 0.338312830 0.841478800 0.281427820 C8 C 0.619026490 0.809502050 0.465923230 C9 C 0.275875580 0.720797620 0.108887570 C10 C 0.615046360 0.910027700 0.395795850 C11 C 0.383542230 0.713171670 0.040392040 C12 C 0.222693080 0.726448140 0.143839520 C13 C 0.145207340 0.949802930 0.176462110 C14 C 0.545140290 0.942173770 0.333545520 C15 C 0.187841530 0.812471910 0.213677710 C16 C 0.238678210 0.796152000 0.174024330 C17 C -0.097439750 1.023460950 0.122764190 C18 C 0.308875220 0.862593260 0.170001500 C19 C 0.061065520 1.019241220 0.148042860 C20 C 0.408458000 0.907892370 0.277345060 C21 C -0.335909850 0.961528330 0.099971670 C22 C 0.406703730 0.810185560 0.342227490 C23 C -0.079800860 0.887635970 0.155786900 C24 C 0.074916330 0.883410840 0.180488110 C25 C -0.168848100 0.957778180 0.126459110 C26 C -0.339262050 1.098320360 0.068936460 C27 C 0.763156250 0.849811780 0.522374920 C28 C 0.317661930 0.647004470 0.041982360 C29 C -0.414937460 1.037377890 0.070919300 N1 N 0.752520930 0.943086320 0.453279420 N2 N 0.397833360 0.781651490 0.070845310 N3 N -0.185358460 1.092412040 0.093881310 H1 H 0.371244230 0.985953620 0.203118110 H2 H 0.801438810 0.990393990 0.449760450 H3 H 0.416007530 0.909917450 0.133065270 H4 H 0.447675540 0.829376160 0.068318790 H5 H 0.169591050 0.674129090 0.145718040 H6 H 0.599063500 0.993213490 0.330416420 H7 H 0.133757840 0.761305880 0.216794640 H8 H 0.115069480 1.070272360 0.144949630 H9 H 0.356794550 0.759335030 0.347565950 H10 H -0.138184030 0.838132070 0.157875270 H11 H -0.134024970 1.139337700 0.091290910 H12 H -0.536776360 1.043898830 0.050765380 H13 H 0.308051570 0.593725540 0.017397380 H14 H 0.821747530 0.827601350 0.571356880 H15 H 0.428594080 0.715701250 0.014994740 H16 H 0.929996250 0.943968590 0.555684670 H17 H -0.396021680 1.155097030 0.047556240 O1 O 0.561000990 0.751862700 0.471103490 O2 O -0.400273670 0.904914720 0.102741620 O3 O 0.197462530 0.586389260 0.079114980 #END data_TH1_02096 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,+y,1/2-z 4 1/2-x,1/2-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,-y,1/2+z 8 1/2+x,1/2+y,1/2-z _cell_length_a 22.2393 _cell_length_b 11.0952 _cell_length_c 27.2541 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.407711900 0.783009900 0.294832620 C2 C 0.271866270 0.618389090 0.463657550 C3 C 0.466737940 1.129178380 0.348435130 C4 C 0.385833000 0.616570280 0.359024520 C5 C 0.351887920 0.579767090 0.400071370 C6 C 0.587153980 1.198036610 0.343933990 C7 C 0.389850950 0.980427170 0.332596110 C8 C 0.483880990 1.249873990 0.367591900 C9 C 0.307942820 0.656223280 0.420378080 C10 C 0.510067380 1.050886280 0.328409200 C11 C 0.329119960 0.429451400 0.460870800 C12 C 0.298283920 0.770199460 0.399141760 C13 C 0.358427810 0.815843930 0.258146880 C14 C 0.493302400 0.936644110 0.310343540 C15 C 0.326759020 0.926025320 0.331674460 C16 C 0.331373400 0.806272470 0.359080620 C17 C 0.306049350 0.815898700 0.181096290 C18 C 0.375364240 0.728617590 0.339042930 C19 C 0.354688790 0.776988940 0.210257340 C20 C 0.433809420 0.902673590 0.312575240 C21 C 0.210434430 0.934900520 0.170156130 C22 C 0.406295950 1.091897960 0.350209040 C23 C 0.266984390 0.931426750 0.249623950 C24 C 0.314426850 0.893547960 0.278138700 C25 C 0.261928690 0.893272340 0.200555050 C26 C 0.254327360 0.814695270 0.103604940 C27 C 0.547759190 1.277571480 0.363631130 C28 C 0.286221320 0.498545880 0.482158370 C29 C 0.210417750 0.889021950 0.120046960 N1 N 0.569514110 1.087822080 0.326714440 N2 N 0.361302910 0.467666390 0.421055970 N3 N 0.300959110 0.778509070 0.132793780 H1 H 0.441648910 0.723060420 0.279390170 H2 H 0.600442440 1.031657660 0.312369240 H3 H 0.419642470 0.556885560 0.343632190 H4 H 0.392772030 0.413109590 0.406467760 H5 H 0.264136960 0.826935320 0.415636670 H6 H 0.527090770 0.876899730 0.294958630 H7 H 0.292876630 0.985887610 0.347096170 H8 H 0.388502380 0.717281250 0.194885820 H9 H 0.374030780 1.154251740 0.365842930 H10 H 0.232291510 0.990980070 0.263507680 H11 H 0.332580400 0.723147220 0.118946050 H12 H 0.174107820 0.916049030 0.096049100 H13 H 0.261524950 0.465758660 0.513631560 H14 H 0.563112090 1.364093010 0.376943190 H15 H 0.340400190 0.340205140 0.474092700 H16 H 0.634764250 1.217015860 0.340684150 H17 H 0.255070930 0.779705860 0.066506340 O1 O 0.446772710 1.319415470 0.385201650 O2 O 0.171519300 1.002389400 0.186442630 O3 O 0.233360880 0.683761750 0.481905110 #END data_TH1_02097 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 19.1542 _cell_length_b 10.0867 _cell_length_c 30.5206 _cell_angle_alpha 90.0 _cell_angle_beta 100.7629 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.120784670 0.438825310 0.393335610 C2 C 0.181847250 0.415669000 0.214397480 C3 C -0.048045570 0.728141290 0.373129010 C4 C 0.138795640 0.298641260 0.325224100 C5 C 0.153796690 0.297080070 0.281721890 C6 C -0.176594890 0.680659770 0.400652590 C7 C 0.069522520 0.653615790 0.366852650 C8 C -0.103899120 0.832335740 0.365096600 C9 C 0.165975070 0.416080390 0.260266310 C10 C -0.059394840 0.607928990 0.394145260 C11 C 0.171169720 0.173521950 0.217224550 C12 C 0.162976280 0.536996400 0.282840480 C13 C 0.183997310 0.516478870 0.418848140 C14 C -0.006051840 0.509825680 0.401599180 C15 C 0.143086490 0.660159410 0.354414040 C16 C 0.148339700 0.538710970 0.325298730 C17 C 0.283119210 0.562324490 0.477649060 C18 C 0.136217690 0.418495120 0.346467440 C19 C 0.226658010 0.478840920 0.458332400 C20 C 0.057443290 0.533334170 0.387996360 C21 C 0.355173150 0.771194180 0.477008810 C22 C 0.017399260 0.749255270 0.359606810 C23 C 0.251280390 0.718102740 0.416620640 C24 C 0.196146980 0.636750450 0.397720360 C25 C 0.295795810 0.682353100 0.456952670 C26 C 0.382172280 0.606269580 0.536885380 C27 C -0.169103750 0.798312720 0.380645880 C28 C 0.183382410 0.284284880 0.194724660 C29 C 0.397241850 0.722905660 0.518721940 N1 N -0.123854410 0.587432200 0.407414140 N2 N 0.156766060 0.178240800 0.259419200 N3 N 0.327010440 0.527409190 0.517340350 H1 H 0.111432630 0.346043200 0.409650480 H2 H -0.131860150 0.501345140 0.422446320 H3 H 0.129474830 0.206246470 0.341486520 H4 H 0.148030890 0.093213580 0.274833850 H5 H 0.172589900 0.626857450 0.265410180 H6 H -0.015343550 0.417392450 0.417848650 H7 H 0.152418780 0.752801620 0.338122280 H8 H 0.217325270 0.386420620 0.474576130 H9 H 0.024479040 0.842826950 0.343522060 H10 H 0.262435100 0.811127730 0.401526900 H11 H 0.317842140 0.441481260 0.532091660 H12 H 0.441256470 0.783099540 0.534998550 H13 H 0.194634640 0.277287920 0.161369180 H14 H -0.211824440 0.870044630 0.375771020 H15 H 0.172096540 0.075083810 0.203160730 H16 H -0.224629740 0.653635960 0.412421840 H17 H 0.412821680 0.568781330 0.567844850 O1 O -0.095031890 0.937780820 0.346816700 O2 O 0.367079130 0.876262540 0.459486160 O3 O 0.192596160 0.518361190 0.195119980 #END data_TH1_02098 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,1/2+y,1/2-z 4 1/2-x,-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,1/2-y,1/2+z 8 1/2+x,+y,1/2-z _cell_length_a 34.6846 _cell_length_b 13.3173 _cell_length_c 11.7561 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.881993580 0.837162230 0.087573720 C2 C 0.727009050 0.886527250 0.264063540 C3 C 0.947054550 0.871835080 0.397829290 C4 C 0.811933690 0.771497870 0.104171820 C5 C 0.774599520 0.786109480 0.148651060 C6 C 1.002834950 0.732291840 0.462258060 C7 C 0.898784950 0.926361250 0.263233030 C8 C 0.968389360 0.888560910 0.505895860 C9 C 0.766272100 0.870321980 0.216694670 C10 C 0.954679760 0.787614990 0.329085540 C11 C 0.709046000 0.729795080 0.167951570 C12 C 0.795762190 0.939954990 0.239856050 C13 C 0.889016890 0.936289870 0.025551270 C14 C 0.934277180 0.772512850 0.226768530 C15 C 0.867349680 0.993432360 0.213118720 C16 C 0.832217490 0.925814060 0.196520650 C17 C 0.906758980 1.044242480 -0.129465650 C18 C 0.840195500 0.840927710 0.128301130 C19 C 0.901718460 0.946869770 -0.084778110 C20 C 0.906724680 0.841472690 0.194979210 C21 C 0.904153270 1.232508940 -0.108697690 C22 C 0.918727850 0.940981220 0.363065790 C23 C 0.886000430 1.116208860 0.049952810 C24 C 0.881066320 1.021230880 0.093712220 C25 C 0.898944600 1.129453070 -0.062496750 C26 C 0.924664530 1.150950400 -0.285815220 C27 C 0.996911590 0.811620780 0.532205390 C28 C 0.699131370 0.809087440 0.233904980 C29 C 0.917676900 1.235952960 -0.226011150 N1 N 0.982571690 0.719695460 0.363520130 N2 N 0.745522110 0.717698780 0.126025190 N3 N 0.919497560 1.057508820 -0.240094970 H1 H 0.888132600 0.771651910 0.034950170 H2 H 0.987981080 0.659487580 0.314200060 H3 H 0.818061210 0.706253390 0.051753960 H4 H 0.751545660 0.657493920 0.077323890 H5 H 0.788425790 1.003980740 0.292518720 H6 H 0.940382300 0.707270420 0.174324480 H7 H 0.861220550 1.058839210 0.265670340 H8 H 0.907833230 0.881600880 -0.137169920 H9 H 0.913540320 1.005034080 0.417867010 H10 H 0.880240540 1.183312480 0.099300180 H11 H 0.925071930 0.996432390 -0.287860280 H12 H 0.922045730 1.308803620 -0.264576690 H13 H 0.670022520 0.816546340 0.265794380 H14 H 1.013410190 0.819479310 0.609762750 H15 H 0.688733620 0.671540530 0.144645150 H16 H 1.023892620 0.674397150 0.480381810 H17 H 0.934720190 1.152016500 -0.373037230 O1 O 0.962153160 0.961504180 0.567016900 O2 O 0.897506890 1.307744900 -0.051655470 O3 O 0.719178540 0.959451950 0.323595380 #END data_TH1_02099 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,+y,1/2-z 4 1/2-x,1/2-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,-y,1/2+z 8 1/2+x,1/2+y,1/2-z _cell_length_a 34.6767 _cell_length_b 11.4825 _cell_length_c 14.4489 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.610811880 0.373431060 0.377182110 C2 C 0.465719780 0.272387350 0.559945850 C3 C 0.656031880 0.025037140 0.350681920 C4 C 0.536604840 0.397422630 0.384134950 C5 C 0.501919440 0.370917000 0.430500270 C6 C 0.683121820 -0.059059900 0.181786270 C7 C 0.628018490 0.181751170 0.439644260 C8 C 0.671233090 -0.095947690 0.346616730 C9 C 0.502114370 0.300915730 0.510463790 C10 C 0.655238630 0.096106670 0.271337600 C11 C 0.432982280 0.389216920 0.441415310 C12 C 0.537464620 0.257573960 0.543652130 C13 C 0.635088860 0.425440710 0.455126170 C14 C 0.640765440 0.210708990 0.275995900 C15 C 0.611955310 0.243840400 0.524835280 C16 C 0.571345540 0.283349480 0.498487320 C17 C 0.676088900 0.564944590 0.530285240 C18 C 0.570747190 0.353754700 0.418260530 C19 C 0.654930900 0.529244890 0.451929690 C20 C 0.627387020 0.252210870 0.359449720 C21 C 0.699169990 0.532437870 0.693682990 C22 C 0.642156420 0.069920890 0.434968280 C23 C 0.656387700 0.390061270 0.611786070 C24 C 0.635723580 0.355076540 0.535374590 C25 C 0.676959100 0.495691840 0.610632760 C26 C 0.717142910 0.705791440 0.604223710 C27 C 0.684698330 -0.131884240 0.255430280 C28 C 0.431159870 0.322478410 0.518584300 C29 C 0.719176310 0.643340300 0.683596960 N1 N 0.668912060 0.051694360 0.188487730 N2 N 0.467086140 0.413422370 0.397989780 N3 N 0.696364480 0.668847000 0.529349230 H1 H 0.610332260 0.427750510 0.315284090 H2 H 0.668317690 0.102699900 0.131801700 H3 H 0.536139870 0.451522620 0.322475990 H4 H 0.467014140 0.463487380 0.340759160 H5 H 0.536639510 0.203935720 0.605357530 H6 H 0.640281950 0.264846790 0.214358640 H7 H 0.612433660 0.189595370 0.586635460 H8 H 0.654449260 0.583326920 0.390261510 H9 H 0.643163030 0.013017400 0.494782110 H10 H 0.657639910 0.338735320 0.674680640 H11 H 0.695701900 0.718261500 0.471784310 H12 H 0.735865280 0.674908240 0.741644230 H13 H 0.403728750 0.304892420 0.551351900 H14 H 0.696101520 -0.219041040 0.247903510 H15 H 0.407622890 0.427181650 0.409704330 H16 H 0.692987940 -0.084207230 0.113522430 H17 H 0.731806150 0.788349160 0.595446710 O1 O 0.672158680 -0.159284130 0.415018290 O2 O 0.700297120 0.473262770 0.764381960 O3 O 0.465286730 0.211475950 0.629752080 #END data_TH1_02100 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,1/2+y,1/2-z 4 1/2-x,-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,1/2-y,1/2+z 8 1/2+x,+y,1/2-z _cell_length_a 18.2626 _cell_length_b 22.0914 _cell_length_c 16.7473 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.590188940 0.200499900 0.494711450 C2 C 0.301403510 0.094556640 0.529608270 C3 C 0.531293310 0.373549740 0.394128110 C4 C 0.494282980 0.146665780 0.583790390 C5 C 0.423641480 0.121332950 0.589929020 C6 C 0.584202340 0.481493980 0.458163990 C7 C 0.525955160 0.264333410 0.397506390 C8 C 0.508731630 0.431556990 0.356395840 C9 C 0.376019980 0.121145530 0.523850100 C10 C 0.578310220 0.372758320 0.460711800 C11 C 0.331845430 0.071339890 0.668996820 C12 C 0.399861010 0.146638920 0.451367070 C13 C 0.621638000 0.166201310 0.423314660 C14 C 0.599357040 0.317486010 0.496006820 C15 C 0.503218430 0.200727990 0.371692570 C16 C 0.468786990 0.171386030 0.445266720 C17 C 0.709399310 0.107602610 0.349648390 C18 C 0.516071110 0.171277970 0.512079640 C19 C 0.688420120 0.137334490 0.420548780 C20 C 0.573204660 0.264173710 0.464347720 C21 C 0.684419350 0.076163480 0.207549270 C22 C 0.505473820 0.318322890 0.363133720 C23 C 0.594978430 0.137261590 0.287303710 C24 C 0.574413520 0.166306010 0.356451130 C25 C 0.662885080 0.107364450 0.282639110 C26 C 0.798067980 0.048930040 0.276972440 C27 C 0.539190260 0.485424710 0.394097470 C28 C 0.283403100 0.069700590 0.607796040 C29 C 0.755950170 0.046991640 0.210454000 N1 N 0.603628850 0.427179830 0.491082810 N2 N 0.400021200 0.096225170 0.661187330 N3 N 0.776196860 0.078147930 0.344879480 H1 H 0.626645210 0.200406720 0.546281650 H2 H 0.637266420 0.426507070 0.538727840 H3 H 0.530612620 0.146584020 0.635144220 H4 H 0.434184780 0.096411500 0.708392860 H5 H 0.361901060 0.145793200 0.401619380 H6 H 0.635669030 0.317371180 0.547375480 H7 H 0.466814840 0.200825270 0.320202420 H8 H 0.724722540 0.137253680 0.471925510 H9 H 0.469365600 0.320470370 0.311838920 H10 H 0.560426280 0.136253190 0.234690500 H11 H 0.809393140 0.078376470 0.392898440 H12 H 0.774792840 0.023506530 0.157645420 H13 H 0.229857830 0.049695800 0.615855640 H14 H 0.524828960 0.529082280 0.369420880 H15 H 0.319458580 0.053099030 0.727493150 H16 H 0.607356610 0.521002980 0.486967080 H17 H 0.851347250 0.027529730 0.280252890 O1 O 0.467769030 0.433196360 0.298325690 O2 O 0.644643380 0.075459010 0.148474150 O3 O 0.259068110 0.093974060 0.472685100 #END data_TH1_02101 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,-z _cell_length_a 14.5244 _cell_length_b 15.7188 _cell_length_c 34.2103 _cell_angle_alpha 90.0 _cell_angle_beta 151.3278 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.098103490 0.441109890 0.804322920 C2 C -0.367675970 0.446316120 0.490354760 C3 C -0.306790910 0.545522950 0.735937620 C4 C -0.038384020 0.361846260 0.693215440 C5 C -0.152893430 0.365625570 0.616624990 C6 C -0.382838310 0.465193460 0.778581700 C7 C -0.134953980 0.548585770 0.738647820 C8 C -0.448060550 0.585128230 0.710334720 C9 C -0.246561600 0.441565190 0.571190450 C10 C -0.212894830 0.469178680 0.780730400 C11 C -0.285059710 0.296230100 0.510821890 C12 C -0.224446600 0.513884110 0.603253090 C13 C 0.237706510 0.514587820 0.849580350 C14 C -0.079170620 0.432194150 0.804699080 C15 C -0.073523110 0.582242620 0.721552310 C16 C -0.112748800 0.510312240 0.677993100 C17 C 0.543191870 0.584706630 0.959263150 C18 C -0.019453740 0.433654410 0.723000080 C19 C 0.434525470 0.510685590 0.925996070 C20 C -0.041653270 0.471905040 0.783617740 C21 C 0.565305180 0.739959610 0.949609230 C22 C -0.265421960 0.584593020 0.715309310 C23 C 0.250848600 0.663472270 0.837208770 C24 C 0.144557660 0.591291890 0.804644980 C25 C 0.452216710 0.661494280 0.915156010 C26 C 0.850638630 0.653667120 1.069847060 C27 C -0.478027600 0.538449820 0.735473080 C28 C -0.378928530 0.367189530 0.464073240 C29 C 0.772167740 0.729474770 1.030681400 N1 N -0.253906150 0.430875410 0.800939100 N2 N -0.174961250 0.294553980 0.584906720 N3 N 0.741379290 0.582954480 1.035960560 H1 H 0.170041250 0.381946430 0.839018150 H2 H -0.186551330 0.376252640 0.832993240 H3 H 0.033291530 0.302927090 0.727793260 H4 H -0.107817230 0.240283180 0.617518670 H5 H -0.298437170 0.571359300 0.566777640 H6 H -0.007480890 0.373263320 0.839258510 H7 H -0.145365000 0.641314520 0.686906280 H8 H 0.506135310 0.451745570 0.960541270 H9 H -0.340102290 0.643308980 0.680799980 H10 H 0.185157380 0.723560110 0.804819360 H11 H 0.806174210 0.527942260 1.067412990 H12 H 0.862477990 0.784275960 1.059121910 H13 H -0.464953760 0.366492660 0.405716730 H14 H -0.579196210 0.563989210 0.718694030 H15 H -0.291689230 0.236875990 0.492322970 H16 H -0.403213480 0.429636700 0.797794450 H17 H 1.003974230 0.644657600 1.130085520 O1 O -0.531457570 0.651653740 0.671238360 O2 O 0.488657170 0.807527410 0.912124300 O3 O -0.450556700 0.511921900 0.449801050 #END data_TH1_02102 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 +x,-y,1/2+z _cell_length_a 14.9054 _cell_length_b 10.4854 _cell_length_c 24.2227 _cell_angle_alpha 90.0 _cell_angle_beta 32.3344 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.871789050 0.372269450 0.026549900 C2 C 1.171740170 0.859536100 -0.184972850 C3 C 1.293307590 0.191159060 -0.113092340 C4 C 0.858311620 0.619010520 0.035669310 C5 C 0.935190320 0.735570800 -0.018527800 C6 C 1.262573750 0.077506600 0.006426500 C7 C 1.166512240 0.305796280 -0.122924290 C8 C 1.443872940 0.130446370 -0.166429950 C9 C 1.089482550 0.737207360 -0.126982190 C10 C 1.138226880 0.191644550 -0.004692070 C11 C 0.931382120 0.964908760 -0.016139450 C12 C 1.166294070 0.620709630 -0.180807800 C13 C 0.862999990 0.304922930 -0.024729680 C14 C 0.996261920 0.249480660 0.045069830 C15 C 1.156994400 0.372687150 -0.173914780 C16 C 1.091447450 0.506855840 -0.128040090 C17 C 0.736284630 0.189766480 -0.033706820 C18 C 0.936488060 0.506552910 -0.019123210 C19 C 0.723176600 0.248206480 0.025356160 C20 C 1.011513600 0.305610200 -0.014010660 C21 C 0.905147420 0.127957910 -0.205315700 C22 C 1.304936750 0.249296980 -0.171359750 C23 C 1.030475040 0.248034370 -0.191170300 C24 C 1.017917820 0.305112020 -0.133650240 C25 C 0.889808230 0.189286360 -0.142219070 C26 C 0.606850420 0.074421200 -0.040904340 C27 C 1.415238880 0.073708500 -0.097428060 C28 C 1.079551630 0.973168030 -0.120300390 C29 C 0.750623060 0.070596130 -0.145400510 N1 N 1.127169470 0.134359200 0.052443670 N2 N 0.859917590 0.850367520 0.034233750 N3 N 0.598071210 0.131866130 0.014252730 H1 H 0.752235970 0.372094760 0.110584140 H2 H 1.016080760 0.134816660 0.129997430 H3 H 0.739230690 0.618793590 0.119373710 H4 H 0.749524250 0.848971230 0.111834880 H5 H 1.285023520 0.625212220 -0.264262240 H6 H 0.877152490 0.249330070 0.128772360 H7 H 1.276373360 0.372862290 -0.257821470 H8 H 0.604114200 0.248041880 0.109061970 H9 H 1.426076700 0.247303790 -0.254650010 H10 H 1.146833800 0.246026930 -0.274805750 H11 H 0.488345990 0.132321570 0.091904930 H12 H 0.753556150 0.024402980 -0.186836480 H13 H 1.132873400 1.065235880 -0.157890550 H14 H 1.519957320 0.028010120 -0.131516000 H15 H 0.861087030 1.048252430 0.033169480 H16 H 1.238904990 0.035885560 0.058912050 H17 H 0.490842740 0.032344850 0.004915860 O1 O 1.580198390 0.129056700 -0.260856970 O2 O 1.037901850 0.126497300 -0.300000350 O3 O 1.306274990 0.862964970 -0.279521760 #END data_TH1_02103 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,-z _cell_length_a 9.1871 _cell_length_b 16.3759 _cell_length_c 11.0338 _cell_angle_alpha 101.261 _cell_angle_beta 85.781 _cell_angle_gamma 84.8067 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.723925940 0.753193640 0.914088060 C2 C 0.950339080 1.062834650 0.849930710 C3 C 1.124668620 0.612081700 0.969429750 C4 C 0.707943210 0.914928690 0.974910200 C5 C 0.766156010 0.988845230 0.956681010 C6 C 1.142758360 0.532373000 1.169966970 C7 C 0.981693190 0.697206600 0.855797280 C8 C 1.266317440 0.564501860 0.982721050 C9 C 0.888003760 0.985306750 0.869960710 C10 C 1.001905000 0.617070320 1.055766590 C11 C 0.758204400 1.138909770 1.008378980 C12 C 0.951199730 0.906840160 0.801483120 C13 C 0.694941720 0.713139260 0.782232610 C14 C 0.868118810 0.662353150 1.042239760 C15 C 0.949217640 0.744947560 0.753239840 C16 C 0.894534800 0.834632410 0.819155240 C17 C 0.557236590 0.647972840 0.620229360 C18 C 0.772129330 0.839063080 0.906530030 C19 C 0.566004420 0.683349990 0.746328590 C20 C 0.859241680 0.701716840 0.943154280 C21 C 0.670326380 0.605939280 0.398980410 C22 C 1.112180010 0.652978550 0.869145210 C23 C 0.808543550 0.674092820 0.571751790 C24 C 0.817303310 0.708637520 0.694786460 C25 C 0.678277490 0.643112160 0.532208950 C26 C 0.417334010 0.582772660 0.459439880 C27 C 1.264846180 0.525106920 1.090319780 C28 C 0.875071990 1.139884520 0.926540810 C29 C 0.529583910 0.576199760 0.370160820 N1 N 1.014529370 0.576760910 1.154364310 N2 N 0.704218570 1.066152680 1.023955480 N3 N 0.429189920 0.617425740 0.581044450 H1 H 0.629488780 0.756650320 0.981519200 H2 H 0.926548630 0.580412350 1.216028930 H3 H 0.613880770 0.918343520 1.042069950 H4 H 0.617045020 1.068536790 1.085961400 H5 H 1.044895540 0.906237440 0.735465230 H6 H 0.774023510 0.665813630 1.109383580 H7 H 1.043519320 0.741496030 0.685918040 H8 H 0.471961430 0.686797550 0.813520030 H9 H 1.208675440 0.647937090 0.804295190 H10 H 0.899749370 0.669424220 0.501722630 H11 H 0.342717790 0.620966860 0.644184720 H12 H 0.516797360 0.548456370 0.274739700 H13 H 0.915211250 1.198489330 0.916352340 H14 H 1.364664520 0.489550480 1.105196730 H15 H 0.700879700 1.195502780 1.066062920 H16 H 1.139573100 0.503554010 1.250391950 H17 H 0.311994870 0.561037350 0.439803450 O1 O 1.374606990 0.559431280 0.908449780 O2 O 0.774666530 0.601107760 0.320828120 O3 O 1.056549100 1.061056900 0.774790530 #END data_TH1_02104 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,-z _cell_length_a 14.5514 _cell_length_b 14.1746 _cell_length_c 27.6799 _cell_angle_alpha 90.0 _cell_angle_beta 143.1167 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.305977540 0.487756030 0.267680970 C2 C 0.810882910 0.307574110 0.379957880 C3 C 0.301930680 0.323422590 0.397146240 C4 C 0.563346390 0.502507050 0.330037830 C5 C 0.684079660 0.456122960 0.356731440 C6 C 0.301969380 0.409275910 0.487764440 C7 C 0.303284600 0.337832750 0.310768160 C8 C 0.300459480 0.262386100 0.440218450 C9 C 0.684196700 0.357266170 0.352001490 C10 C 0.303302060 0.422410280 0.401703550 C11 C 0.923254960 0.464273700 0.414448590 C12 C 0.561953320 0.305144740 0.320210600 C13 C 0.166262540 0.451114340 0.181536930 C14 C 0.304667050 0.479602310 0.360601870 C15 C 0.303483850 0.304961910 0.258291790 C16 C 0.444024070 0.350295360 0.294131750 C17 C -0.071243450 0.460190970 0.038203040 C18 C 0.445298720 0.449609630 0.299213060 C19 C 0.050196590 0.505270650 0.113634110 C20 C 0.304644390 0.437153430 0.315843030 C21 C -0.201512560 0.313026540 -0.046972640 C22 C 0.301946750 0.282124570 0.350921380 C23 C 0.046215490 0.307924500 0.102716400 C24 C 0.164829640 0.351800570 0.176388500 C25 C -0.074052100 0.361350250 0.032241250 C26 C -0.309077570 0.470912690 -0.105246790 C27 C 0.300607360 0.313760370 0.485891580 C28 C 0.930338440 0.369504960 0.411583410 C29 C -0.318710390 0.376233600 -0.115157590 N1 N 0.303287930 0.462848910 0.447243000 N2 N 0.804552180 0.507226600 0.388062560 N3 N -0.189764990 0.512583060 -0.031254270 H1 H 0.307026840 0.564382220 0.271620420 H2 H 0.304268230 0.533691390 0.450418730 H3 H 0.564349170 0.578830950 0.333953330 H4 H 0.804237850 0.577953850 0.391394580 H5 H 0.565432920 0.229158670 0.317393010 H6 H 0.305712930 0.555930740 0.364508620 H7 H 0.302443050 0.228450990 0.254364480 H8 H 0.051271310 0.581594210 0.117579670 H9 H 0.300865720 0.205737230 0.348627960 H10 H 0.040687550 0.231986730 0.096101060 H11 H -0.187522890 0.583297170 -0.026847570 H12 H -0.414590160 0.345382180 -0.174499230 H13 H 1.025797260 0.337623180 0.432933190 H14 H 0.299595820 0.273342450 0.518606040 H15 H 1.010887350 0.511408380 0.437723500 H16 H 0.302100080 0.448666730 0.521352300 H17 H -0.395016490 0.518982510 -0.155172280 O1 O 0.299292570 0.175954230 0.437012330 O2 O -0.206063530 0.226929040 -0.053421770 O3 O 0.813096810 0.221440200 0.376360720 #END data_TH1_02105 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,+y,1/2-z 4 1/2-x,1/2-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,-y,1/2+z 8 1/2+x,1/2+y,1/2-z _cell_length_a 42.6296 _cell_length_b 12.6513 _cell_length_c 13.3112 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.147549200 0.881845590 0.331534460 C2 C 0.062943890 1.198761350 0.171280780 C3 C 0.234640170 0.989300530 0.201909310 C4 C 0.104099500 1.021316060 0.361906760 C5 C 0.083881430 1.097782720 0.320120270 C6 C 0.288080280 1.018847690 0.319274160 C7 C 0.180093430 0.939262800 0.189740350 C8 C 0.263863680 1.026482430 0.152191960 C9 C 0.084158420 1.118315330 0.216202230 C10 C 0.233779220 0.969272190 0.305883080 C11 C 0.043542150 1.228564190 0.342514330 C12 C 0.104930280 1.061410510 0.154347720 C13 C 0.139602740 0.784211800 0.268984330 C14 C 0.205939620 0.934020410 0.352236430 C15 C 0.148522180 0.918314540 0.139227050 C16 C 0.124680700 0.986753390 0.195000230 C17 C 0.125675330 0.603284890 0.237573650 C18 C 0.124165130 0.966894550 0.299478310 C19 C 0.132491760 0.685363810 0.305825500 C20 C 0.179546640 0.919434940 0.294221610 C21 C 0.118967360 0.535966930 0.060642090 C22 C 0.207286590 0.973660960 0.144626770 C23 C 0.133466230 0.723763880 0.097986180 C24 C 0.140126820 0.803966900 0.164488450 C25 C 0.126115420 0.621903090 0.133336820 C26 C 0.111725960 0.421771930 0.207836930 C27 C 0.290491160 1.039538030 0.219739500 C28 C 0.042631580 1.252107880 0.243296090 C29 C 0.111742740 0.434373920 0.106792620 N1 N 0.260734800 0.984738230 0.362060250 N2 N 0.063419600 1.153924940 0.380806730 N3 N 0.118436420 0.502960210 0.272142020 H1 H 0.147142290 0.866561640 0.412149610 H2 H 0.260065730 0.970357140 0.436444240 H3 H 0.103702420 1.006069910 0.442201990 H4 H 0.063262310 1.139108910 0.455142750 H5 H 0.104575360 1.079073320 0.074669040 H6 H 0.205523280 0.918786630 0.432532860 H7 H 0.148930150 0.933581820 0.058734980 H8 H 0.132090530 0.670164580 0.386128540 H9 H 0.208717940 0.989776090 0.064775630 H10 H 0.133610240 0.735530120 0.017323160 H11 H 0.118135540 0.489815840 0.346757020 H12 H 0.106337360 0.368580980 0.057884470 H13 H 0.026640040 1.311582150 0.215299370 H14 H 0.312458150 1.066436980 0.188131870 H15 H 0.028631320 1.267342610 0.397131860 H16 H 0.307602080 1.028082180 0.370616650 H17 H 0.106417150 0.346914070 0.243484750 O1 O 0.265085860 1.044406130 0.061648280 O2 O 0.119238670 0.550608080 -0.030513060 O3 O 0.062840350 1.217830890 0.080864680 #END data_TH1_02106 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,1/2+z 3 1/2-x,+y,1/2+z 4 1/2+x,-y,+z _cell_length_a 22.5422 _cell_length_b 8.7373 _cell_length_c 14.7771 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.163586710 0.221654240 0.512476360 C2 C 0.415469530 0.205538740 0.433137530 C3 C 0.096323810 0.359430170 0.251598060 C4 C 0.263434060 0.075157420 0.516374590 C5 C 0.324544300 0.075580840 0.496024560 C6 C 0.004806390 0.199645770 0.166932010 C7 C 0.162276750 0.388970150 0.379230370 C8 C 0.075333600 0.413396650 0.161692080 C9 C 0.351069330 0.203767640 0.454909630 C10 C 0.070788400 0.230636600 0.293499850 C11 C 0.418793520 -0.053370440 0.497286030 C12 C 0.315729410 0.331877470 0.434297270 C13 C 0.157406110 0.366817930 0.569322590 C14 C 0.091036880 0.180489600 0.378772040 C15 C 0.211535840 0.460019680 0.436466720 C16 C 0.256078460 0.331665250 0.454106470 C17 C 0.128046400 0.521190530 0.696096480 C18 C 0.229995360 0.202198520 0.495405160 C19 C 0.129939810 0.377896350 0.652302550 C20 C 0.136247760 0.259468150 0.420568740 C21 C 0.152087550 0.802806140 0.701291940 C22 C 0.142455220 0.437753070 0.296003750 C23 C 0.181560650 0.636139940 0.570910560 C24 C 0.183448450 0.496378690 0.528066200 C25 C 0.153808680 0.651101880 0.655753940 C26 C 0.098206080 0.673656550 0.823719610 C27 C 0.027422240 0.322522980 0.122973310 C28 C 0.447033720 0.066066010 0.457811650 C29 C 0.122094560 0.802953260 0.788667580 N1 N 0.025398740 0.153788250 0.249633870 N2 N 0.359432010 -0.050339810 0.516210360 N3 N 0.100760820 0.536266020 0.779590920 H1 H 0.143486260 0.121729480 0.544335460 H2 H 0.007191140 0.061663040 0.279740750 H3 H 0.243394420 -0.024353140 0.548105940 H4 H 0.340359090 -0.141938950 0.545623670 H5 H 0.337480000 0.428727180 0.402656330 H6 H 0.071028710 0.080962630 0.410531760 H7 H 0.231605240 0.559788150 0.404649130 H8 H 0.109919080 0.278343440 0.684015270 H9 H 0.161177430 0.536464820 0.261958480 H10 H 0.200967310 0.738303510 0.541654280 H11 H 0.082355510 0.443159770 0.808332080 H12 H 0.119342130 0.909946720 0.825236380 H13 H 0.494056750 0.060176350 0.443695830 H14 H 0.010177850 0.355926730 0.057590540 H15 H 0.441498940 -0.157891600 0.516105280 H16 H -0.030784310 0.130763950 0.139243140 H17 H 0.075759400 0.671536830 0.888519760 O1 O 0.097035410 0.525410100 0.124038980 O2 O 0.174275580 0.917430560 0.667215520 O3 O 0.439418120 0.316172630 0.397270420 #END data_TH1_02107 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,1/2+y,1/2-z 4 1/2-x,-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,1/2-y,1/2+z 8 1/2+x,+y,1/2-z _cell_length_a 25.1918 _cell_length_b 16.9351 _cell_length_c 14.6973 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.304349460 0.533096710 0.022641110 C2 C 0.111019630 0.422058360 -0.149187960 C3 C 0.401011040 0.571950530 -0.215464650 C4 C 0.202355000 0.543163380 0.003802210 C5 C 0.156235460 0.514553270 -0.039417560 C6 C 0.454327600 0.714193640 -0.242972170 C7 C 0.343309720 0.491482260 -0.122570180 C8 C 0.433642620 0.581240360 -0.299093250 C9 C 0.159382940 0.452722060 -0.103182850 C10 C 0.396924820 0.633320210 -0.151265780 C11 C 0.061653830 0.520468970 -0.060543060 C12 C 0.209284030 0.419721010 -0.123327870 C13 C 0.327609980 0.457589960 0.063193200 C14 C 0.365874330 0.623858600 -0.072194770 C15 C 0.311242310 0.418763160 -0.094973250 C16 C 0.254339000 0.447571330 -0.081214830 C17 C 0.364631860 0.373532470 0.178467980 C18 C 0.250625190 0.509689110 -0.017303980 C19 C 0.343933240 0.447354280 0.151831230 C20 C 0.339544530 0.553576560 -0.058638570 C21 C 0.390348570 0.233049840 0.142846430 C22 C 0.373635660 0.500821130 -0.199703670 C23 C 0.351576760 0.323430910 0.025448360 C24 C 0.331367210 0.395442030 -0.000671870 C25 C 0.368587810 0.311157220 0.115545000 C26 C 0.401654430 0.290383540 0.294951500 C27 C 0.459929730 0.657570940 -0.307343070 C28 C 0.061920950 0.461216780 -0.122438790 C29 C 0.406536130 0.228014080 0.237873940 N1 N 0.423909040 0.703252150 -0.166963560 N2 N 0.107074460 0.546925650 -0.019746680 N3 N 0.381408870 0.361282830 0.267083410 H1 H 0.301460170 0.581027330 0.071941390 H2 H 0.420929610 0.747085010 -0.120936290 H3 H 0.199494940 0.590906570 0.052911000 H4 H 0.104915610 0.591165420 0.025896630 H5 H 0.210370300 0.372211950 -0.172720220 H6 H 0.362984610 0.671585000 -0.023069320 H7 H 0.314127500 0.370909330 -0.144204490 H8 H 0.341053160 0.495110630 0.200919560 H9 H 0.377595180 0.454721200 -0.250420060 H10 H 0.355148810 0.274240860 -0.021346580 H11 H 0.378542460 0.405996770 0.311992970 H12 H 0.422715220 0.172679240 0.261975670 H13 H 0.025310130 0.441607210 -0.153533440 H14 H 0.484278620 0.668024240 -0.366743270 H15 H 0.025575270 0.550252600 -0.039814950 H16 H 0.473544660 0.771249440 -0.247923630 H17 H 0.413462600 0.287757690 0.365752630 O1 O 0.437695340 0.528439160 -0.355886230 O2 O 0.394136750 0.177939670 0.088988280 O3 O 0.112940800 0.368210340 -0.204996730 #END data_TH1_02108 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,+y,1/2-z 4 1/2-x,1/2-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,-y,1/2+z 8 1/2+x,1/2+y,1/2-z _cell_length_a 10.0595 _cell_length_b 22.6003 _cell_length_c 26.9627 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.681054990 0.301838930 0.836173450 C2 C 0.771071680 0.369311570 1.040961020 C3 C 0.736064080 0.471043240 0.765031290 C4 C 0.802859690 0.283949450 0.919459710 C5 C 0.822040670 0.301704440 0.969078330 C6 C 0.905879020 0.484218520 0.684084770 C7 C 0.637112360 0.408049260 0.827272540 C8 C 0.750200760 0.530677550 0.742332320 C9 C 0.751677490 0.350183150 0.988690590 C10 C 0.806491430 0.422096390 0.746287720 C11 C 0.931321410 0.287828120 1.047550890 C12 C 0.661686820 0.380805480 0.958065550 C13 C 0.530569020 0.293044770 0.834288430 C14 C 0.792310610 0.365746220 0.768099160 C15 C 0.549783440 0.391595980 0.871525880 C16 C 0.642842960 0.363540940 0.909628530 C17 C 0.325170850 0.242884100 0.817198020 C18 C 0.714128780 0.314777680 0.890394820 C19 C 0.465294030 0.243986620 0.816277500 C20 C 0.708405480 0.359261990 0.808086140 C21 C 0.105103710 0.290477190 0.837382560 C22 C 0.651072330 0.463014400 0.805935530 C23 C 0.322421270 0.340640540 0.854361920 C24 C 0.459178390 0.341795640 0.853490670 C25 C 0.252885750 0.291136070 0.836220480 C26 C 0.120656140 0.191855720 0.799758170 C27 C 0.841088750 0.533069930 0.700283760 C28 C 0.866881870 0.334013060 1.068687650 C29 C 0.045224780 0.236741530 0.817530850 N1 N 0.890062170 0.430134590 0.706030980 N2 N 0.910557410 0.271663160 0.999301820 N3 N 0.256469960 0.194229410 0.799365800 H1 H 0.736088230 0.264214820 0.821353330 H2 H 0.940356940 0.395050200 0.692679640 H3 H 0.857659690 0.246476640 0.904682560 H4 H 0.960803170 0.236990580 0.985190590 H5 H 0.609075880 0.417932140 0.974271300 H6 H 0.847108240 0.328257070 0.753349830 H7 H 0.494841700 0.429166130 0.886322650 H8 H 0.520141030 0.206519220 0.801515010 H9 H 0.598258610 0.501572480 0.819483160 H10 H 0.263885870 0.377066400 0.868755850 H11 H 0.308393550 0.159753420 0.785771020 H12 H -0.062048580 0.233536650 0.817330340 H13 H 0.885477940 0.345709590 1.106960170 H14 H 0.855712190 0.575246690 0.682132760 H15 H 1.002810750 0.261093540 1.067559570 H16 H 0.973770250 0.485134240 0.652912150 H17 H 0.077962040 0.151602030 0.784867610 O1 O 0.689681930 0.573904160 0.758142210 O2 O 0.040283380 0.332114630 0.853803760 O3 O 0.710700380 0.411475260 1.058743130 #END data_TH1_02109 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,1/2+z 3 1/2-x,+y,1/2+z 4 1/2+x,-y,+z _cell_length_a 30.4018 _cell_length_b 9.7227 _cell_length_c 10.9711 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.122371400 0.127797780 0.043438320 C2 C 0.295473040 0.319843680 -0.099299470 C3 C 0.061978340 0.090183820 -0.310801710 C4 C 0.207079230 0.103301250 0.055970990 C5 C 0.248578500 0.153003630 0.019192650 C6 C 0.018831310 -0.149933530 -0.381353960 C7 C 0.102693740 0.216638220 -0.158549400 C8 C 0.041898720 0.084430590 -0.434288040 C9 C 0.251891800 0.266511390 -0.059897770 C10 C 0.059403060 -0.022641570 -0.230740170 C11 C 0.327465670 0.136561500 0.026335390 C12 C 0.213152980 0.329952170 -0.101942290 C13 C 0.101072320 0.257306730 0.095706180 C14 C 0.078558070 -0.016040490 -0.113841600 C15 C 0.127598030 0.337752460 -0.102823560 C16 C 0.172621630 0.281579680 -0.066146850 C17 C 0.062655130 0.396058640 0.242184660 C18 C 0.169755750 0.167512330 0.013319990 C19 C 0.080768220 0.268431750 0.207470880 C20 C 0.099868480 0.102605400 -0.079033510 C21 C 0.046267280 0.645608510 0.199573990 C22 C 0.083977080 0.210012390 -0.272608080 C23 C 0.086204470 0.495911640 0.050322130 C24 C 0.103899450 0.371426030 0.016286390 C25 C 0.065247350 0.510504300 0.163955130 C26 C 0.024129160 0.533121930 0.390166010 C27 C 0.020122120 -0.045211700 -0.462687180 C28 C 0.332949940 0.245171650 -0.049463540 C29 C 0.025496910 0.647105350 0.319295690 N1 N 0.037733910 -0.140428540 -0.268583580 N2 N 0.286758570 0.090761610 0.060396300 N3 N 0.042007510 0.410724130 0.353950090 H1 H 0.120180530 0.039781660 0.104746230 H2 H 0.035930350 -0.221034240 -0.211148270 H3 H 0.204882160 0.015630730 0.117034090 H4 H 0.284310240 0.009553840 0.116975840 H5 H 0.216818930 0.417090040 -0.162735260 H6 H 0.076384110 -0.103685900 -0.052743700 H7 H 0.129785770 0.425628530 -0.164046550 H8 H 0.078588980 0.180738500 0.268513240 H9 H 0.085383970 0.295067520 -0.336369060 H10 H 0.087652820 0.585946890 -0.007813100 H11 H 0.040190020 0.328698580 0.409780930 H12 H 0.011046260 0.742451890 0.350519760 H13 H 0.365596620 0.278944450 -0.074730530 H14 H 0.004854520 -0.055896610 -0.551223710 H15 H 0.354905760 0.079839800 0.064268880 H16 H 0.002809370 -0.246986260 -0.400816860 H17 H 0.008846110 0.532258830 0.479348250 O1 O 0.043800430 0.181690660 -0.505427360 O2 O 0.048179210 0.746591490 0.132635030 O3 O 0.299050530 0.418651190 -0.168234200 #END data_TH1_02110 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,+z 3 1/4-x,1/4+y,1/4+z 4 1/4+x,1/4-y,1/4+z 5 +x,1/2+y,1/2+z 6 -x,1/2-y,1/2+z 7 1/4-x,3/4+y,3/4+z 8 1/4+x,3/4-y,3/4+z 9 1/2+x,+y,1/2+z 10 1/2-x,-y,1/2+z 11 3/4-x,1/4+y,3/4+z 12 3/4+x,1/4-y,3/4+z 13 1/2+x,1/2+y,+z 14 1/2-x,1/2-y,+z 15 3/4-x,3/4+y,1/4+z 16 3/4+x,3/4-y,1/4+z _cell_length_a 27.7778 _cell_length_b 42.354 _cell_length_c 10.8731 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.414808410 0.671535800 0.687223290 C2 C 0.339514570 0.666595040 0.190112820 C3 C 0.565156090 0.687174180 0.608712200 C4 C 0.352656890 0.690841390 0.526381360 C5 C 0.335391930 0.688986180 0.404649710 C6 C 0.616503230 0.735723570 0.721640450 C7 C 0.490386000 0.658913060 0.581493220 C8 C 0.616897280 0.691186430 0.577299980 C9 C 0.357406660 0.668752300 0.318734980 C10 C 0.542335230 0.707337280 0.693498490 C11 C 0.278902270 0.705801960 0.250368180 C12 C 0.396984690 0.650344590 0.355957200 C13 C 0.413425090 0.636959560 0.727061130 C14 C 0.493253520 0.703312180 0.722613000 C15 C 0.456140140 0.633952420 0.530191270 C16 C 0.413885390 0.652125570 0.474727020 C17 C 0.394892920 0.592676470 0.856601410 C18 C 0.391447090 0.672539750 0.560098200 C19 C 0.393078490 0.625409770 0.833426090 C20 C 0.467904680 0.679324210 0.666800480 C21 C 0.419273330 0.537509490 0.795888730 C22 C 0.538293910 0.662876140 0.553192960 C23 C 0.437610310 0.584583720 0.664552780 C24 C 0.435875620 0.616524990 0.641784160 C25 C 0.417139640 0.572070320 0.772438420 C26 C 0.375974020 0.548667750 0.987739730 C27 C 0.640598150 0.717172680 0.640979760 C28 C 0.298411700 0.686845700 0.163302420 C29 C 0.396803510 0.527581320 0.910677630 N1 N 0.568863150 0.731228680 0.747983970 N2 N 0.296456760 0.707078240 0.367744520 N3 N 0.374782750 0.580294450 0.962699870 H1 H 0.397483620 0.687291720 0.753048650 H2 H 0.552461500 0.745628100 0.808625750 H3 H 0.335411560 0.706533110 0.591976390 H4 H 0.280761630 0.721541150 0.429369360 H5 H 0.413136040 0.635008550 0.287634730 H6 H 0.475981610 0.719000630 0.788174320 H7 H 0.473441010 0.618222270 0.464462300 H8 H 0.375827250 0.641110570 0.898978020 H9 H 0.556911420 0.647755180 0.488325760 H10 H 0.454471980 0.568099410 0.601620200 H11 H 0.358883310 0.595082240 1.022794090 H12 H 0.397166830 0.502702720 0.933084050 H13 H 0.283703600 0.686364940 0.071221250 H14 H 0.678294320 0.721331720 0.622070040 H15 H 0.248363620 0.721003700 0.232174870 H16 H 0.633501210 0.755135250 0.769817020 H17 H 0.359105700 0.541736600 1.073402550 O1 O 0.637440800 0.673857020 0.503587710 O2 O 0.438520180 0.519157590 0.723662530 O3 O 0.358227820 0.649105410 0.113838470 #END data_TH1_02111 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 3/4-y,1/4+x,1/4+z 3 -x,1/2-y,+z 4 1/4+y,1/4-x,1/4+z 5 1/2+x,1/2+y,1/2+z 6 1/4-y,3/4+x,3/4+z 7 1/2-x,-y,1/2+z 8 3/4+y,3/4-x,3/4+z 9 -x,-y,-z 10 1/4+y,3/4-x,3/4-z 11 +x,1/2+y,-z 12 3/4-y,3/4+x,3/4-z 13 1/2-x,1/2-y,1/2-z 14 3/4+y,1/4-x,1/4-z 15 1/2+x,+y,1/2-z 16 1/4-y,1/4+x,1/4-z _cell_length_a 25.4232 _cell_length_b 25.4232 _cell_length_c 20.2707 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.441463200 -0.012452050 0.189471380 C2 C 0.374400210 0.143860910 0.380117200 C3 C 0.291154180 -0.080372010 0.139528490 C4 C 0.442517670 0.084136220 0.230063800 C5 C 0.425387840 0.120989230 0.277397910 C6 C 0.259493490 -0.091975490 0.008678300 C7 C 0.356574260 -0.052086590 0.218317220 C8 C 0.238812280 -0.104121780 0.125936390 C9 C 0.392709150 0.105351500 0.329903000 C10 C 0.324225810 -0.064012180 0.087761990 C11 C 0.424505890 0.209857640 0.318035990 C12 C 0.377296720 0.052318980 0.334575880 C13 C 0.466774860 -0.054569770 0.232846250 C14 C 0.373784290 -0.041547580 0.101224370 C15 C 0.381073720 -0.042361690 0.286041650 C16 C 0.393975460 0.016296410 0.288421750 C17 C 0.533621440 -0.114750950 0.269018030 C18 C 0.426787490 0.032517530 0.235939600 C19 C 0.516050920 -0.076019720 0.224373290 C20 C 0.389405980 -0.035825360 0.165874450 C21 C 0.519465090 -0.172115300 0.368877190 C22 C 0.308218450 -0.074006380 0.205084340 C23 C 0.451201000 -0.108644580 0.328854690 C24 C 0.433985640 -0.070840230 0.285327220 C25 C 0.501360740 -0.131302350 0.321488560 C26 C 0.601097590 -0.174757360 0.304369590 C27 C 0.225823280 -0.108515100 0.056122960 C28 C 0.393075490 0.197419630 0.369682090 C29 C 0.572059770 -0.192413780 0.355826640 N1 N 0.307324910 -0.070325350 0.023298330 N2 N 0.440480840 0.173207900 0.272918970 N3 N 0.582962740 -0.137122780 0.261888850 H1 H 0.466776210 0.000086580 0.148987880 H2 H 0.331052660 -0.058592580 -0.013665260 H3 H 0.467730260 0.096609350 0.189730300 H4 H 0.463862080 0.184310580 0.235307580 H5 H 0.352123700 0.041538540 0.375565490 H6 H 0.399011130 -0.029052310 0.060915600 H7 H 0.355795520 -0.054880240 0.326461060 H8 H 0.541253420 -0.063524040 0.184040840 H9 H 0.281844740 -0.086997950 0.243815700 H10 H 0.427318060 -0.122236600 0.369743650 H11 H 0.605980240 -0.125221110 0.224308850 H12 H 0.587509440 -0.222236720 0.388573180 H13 H 0.381106280 0.227313970 0.404549630 H14 H 0.188246550 -0.125481710 0.042972290 H15 H 0.438773920 0.249420430 0.309484410 H16 H 0.250530880 -0.094918700 -0.043431450 H17 H 0.640239900 -0.189366010 0.293895520 O1 O 0.209403390 -0.118618790 0.170387260 O2 O 0.491916920 -0.187084000 0.414928390 O3 O 0.345883280 0.131003820 0.426244290 #END data_TH1_02112 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,+z 3 1/4-x,1/4+y,1/4+z 4 1/4+x,1/4-y,1/4+z 5 +x,1/2+y,1/2+z 6 -x,1/2-y,1/2+z 7 1/4-x,3/4+y,3/4+z 8 1/4+x,3/4-y,3/4+z 9 1/2+x,+y,1/2+z 10 1/2-x,-y,1/2+z 11 3/4-x,1/4+y,3/4+z 12 3/4+x,1/4-y,3/4+z 13 1/2+x,1/2+y,+z 14 1/2-x,1/2-y,+z 15 3/4-x,3/4+y,1/4+z 16 3/4+x,3/4-y,1/4+z _cell_length_a 46.3073 _cell_length_b 13.6886 _cell_length_c 18.2013 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.462082780 0.765733710 0.395995960 C2 C 0.472893540 0.878440690 0.701909070 C3 C 0.425068030 1.029849340 0.307400040 C4 C 0.493719750 0.781144980 0.512761310 C5 C 0.495496400 0.809403070 0.587118860 C6 C 0.448429660 1.120798780 0.183935490 C7 C 0.426407700 0.898153450 0.395654830 C8 C 0.411189120 1.120703000 0.279846930 C9 C 0.471279630 0.848392890 0.623505500 C10 C 0.449464610 0.990157900 0.272241180 C11 C 0.523535760 0.825967990 0.697634380 C12 C 0.445195290 0.858859880 0.584627130 C13 C 0.436527240 0.695180350 0.397258210 C14 C 0.462448080 0.903958880 0.298838190 C15 C 0.417009120 0.837614180 0.461984730 C16 C 0.443421660 0.831323050 0.512051470 C17 C 0.410567120 0.546628740 0.373526930 C18 C 0.467901980 0.792261820 0.476161680 C19 C 0.436020580 0.602618260 0.367654450 C20 C 0.450898140 0.859057580 0.359831950 C21 C 0.359058980 0.526243710 0.415612960 C22 C 0.413763400 0.982288390 0.369616480 C23 C 0.387205680 0.679433080 0.438786750 C24 C 0.412029050 0.734186120 0.433103790 C25 C 0.386021510 0.584603410 0.409084040 C26 C 0.384971370 0.397233230 0.349159150 C27 C 0.424952430 1.162751530 0.215149040 C28 C 0.501079430 0.863919510 0.735826620 C29 C 0.360635440 0.429374920 0.382620370 N1 N 0.460541550 1.037127740 0.211026670 N2 N 0.521138840 0.799210670 0.625516320 N3 N 0.409337090 0.453287790 0.344342740 H1 H 0.480977890 0.735605960 0.368332960 H2 H 0.477999030 1.008598280 0.185954900 H3 H 0.512535740 0.751135110 0.485185470 H4 H 0.538439750 0.771300940 0.599370560 H5 H 0.426950330 0.889117790 0.614198330 H6 H 0.481269360 0.873922930 0.271301670 H7 H 0.398143300 0.867703760 0.489604560 H8 H 0.454844670 0.572633000 0.340099240 H9 H 0.394967340 1.014689210 0.395430910 H10 H 0.367947880 0.706558610 0.465809960 H11 H 0.426925520 0.426262250 0.318923300 H12 H 0.341700690 0.383278930 0.385530920 H13 H 0.503659080 0.884392020 0.792842430 H14 H 0.415870340 1.228974190 0.192419590 H15 H 0.544629910 0.814633250 0.721898570 H16 H 0.458946040 1.150968480 0.135863470 H17 H 0.386548970 0.325508610 0.324343940 O1 O 0.389910870 1.156467570 0.309746570 O2 O 0.337428700 0.558063740 0.446386030 O3 O 0.452023900 0.912612950 0.734596050 #END data_TH1_02113 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,1/2+y,1/2-z 4 1/2-x,-y,1/2+z _cell_length_a 13.5043 _cell_length_b 19.6507 _cell_length_c 10.055 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.053701910 0.595310070 0.320776640 C2 C -0.366699750 0.648913190 0.266953810 C3 C 0.072263360 0.570146420 0.746240330 C4 C -0.113823770 0.567865970 0.207442100 C5 C -0.215794950 0.582374910 0.197239810 C6 C 0.164871970 0.457323930 0.859237960 C7 C 0.022122240 0.632073850 0.549972050 C8 C 0.075944410 0.564787090 0.893674230 C9 C -0.259250050 0.633160910 0.276845530 C10 C 0.114429290 0.519603710 0.664814310 C11 C -0.373893870 0.559697970 0.096470260 C12 C -0.199476240 0.669378660 0.367023550 C13 C 0.099719460 0.665373180 0.298106160 C14 C 0.110519440 0.525213800 0.525114730 C15 C -0.024814010 0.689421840 0.469054950 C16 C -0.099940390 0.655285100 0.377119660 C17 C 0.209049850 0.748068520 0.201372330 C18 C -0.057227990 0.604159830 0.296588290 C19 C 0.174804720 0.680436620 0.210244330 C20 C 0.064762640 0.580960260 0.469344810 C21 C 0.202745120 0.870993750 0.272510280 C22 C 0.026012460 0.626514680 0.686302960 C23 C 0.090609390 0.782515290 0.369839850 C24 C 0.057095680 0.716533650 0.378637870 C25 C 0.167241760 0.799494610 0.280997920 C26 C 0.319249840 0.830036480 0.103196870 C27 C 0.125821820 0.504083590 0.943161400 C28 C -0.420265400 0.607846230 0.170034750 C29 C 0.282282980 0.881848920 0.176861220 N1 N 0.159892150 0.464188920 0.724085500 N2 N -0.274809610 0.546806150 0.108608090 N3 N 0.284460930 0.764928280 0.114043040 H1 H 0.086614270 0.555856610 0.258623220 H2 H 0.190015440 0.428085070 0.665631660 H3 H -0.081011460 0.528570020 0.145554250 H4 H -0.243561670 0.510486490 0.051751680 H5 H -0.235165600 0.708148690 0.426889180 H6 H 0.143292320 0.485927540 0.463165630 H7 H -0.057678650 0.728811800 0.531121770 H8 H 0.207576390 0.641125110 0.148355480 H9 H -0.005729930 0.664543190 0.751736080 H10 H 0.059986930 0.823260720 0.429756720 H11 H 0.314269070 0.728050210 0.057164930 H12 H 0.311390500 0.932822380 0.166005420 H13 H -0.498778470 0.616844710 0.158135630 H14 H 0.130954930 0.497199630 1.049656950 H15 H -0.412447370 0.528702550 0.023983280 H16 H 0.202190780 0.411919420 0.894150080 H17 H 0.378322580 0.837119570 0.031652090 O1 O 0.039593020 0.608308050 0.966373320 O2 O 0.167272040 0.916549440 0.341115420 O3 O -0.405978390 0.692985580 0.335520110 #END data_TH1_02114 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,-y,1/2-z 3 -x,1/2+y,1/2-z 4 1/2-x,1/2-y,+z 5 -x,-y,-z 6 1/2-x,+y,1/2+z 7 +x,1/2-y,1/2+z 8 1/2+x,1/2+y,-z _cell_length_a 13.2928 _cell_length_b 35.1508 _cell_length_c 18.8929 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.909401600 0.931227780 0.203998170 C2 C 1.090169310 1.056477970 0.049894130 C3 C 1.042976000 0.949144970 0.409403260 C4 C 0.888269450 0.989925740 0.122485530 C5 C 0.934998990 1.020035280 0.085734200 C6 C 0.926021530 0.951833580 0.531766530 C7 C 1.053626460 0.941864780 0.282498120 C8 C 1.094080700 0.955410840 0.478440730 C9 C 1.040049510 1.024834890 0.088435410 C10 C 0.937914070 0.944640370 0.405456900 C11 C 0.921255890 1.074854990 0.010189340 C12 C 1.098030040 0.999132840 0.128398970 C13 C 0.966444760 0.896727390 0.175590140 C14 C 0.890248380 0.938707690 0.339705730 C15 C 1.103704090 0.939477530 0.209855650 C16 C 1.052551100 0.969730330 0.164304440 C17 C 0.987674210 0.834607720 0.124846150 C18 C 0.946986130 0.965229570 0.161146200 C19 C 0.924056700 0.863950170 0.149053630 C20 C 0.948060920 0.937381230 0.279273730 C21 C 1.160770070 0.807941250 0.102329620 C22 C 1.100019950 0.947651080 0.346718940 C23 C 1.133995200 0.872521870 0.155102170 C24 C 1.072021260 0.901189300 0.178756030 C25 C 1.092927830 0.838689220 0.127701670 C26 C 1.007197060 0.772323680 0.073991900 C27 C 1.026645440 0.956371200 0.539242090 C28 C 1.021814600 1.081065300 0.010581090 C29 C 1.108920810 0.774430550 0.075254810 N1 N 0.881975020 0.946125330 0.467234630 N2 N 0.878133600 1.045378740 0.046376190 N3 N 0.947475160 0.801279280 0.097860810 H1 H 0.827950320 0.927770660 0.201545260 H2 H 0.806810840 0.942894500 0.464287330 H3 H 0.807139870 0.986472620 0.120058190 H4 H 0.802978970 1.041891880 0.044520890 H5 H 1.178703210 1.003604980 0.129415970 H6 H 0.809118820 0.935262780 0.337236850 H7 H 1.185031340 0.942931410 0.212309250 H8 H 0.842922130 0.860514680 0.146622160 H9 H 1.180729710 0.951218950 0.351544200 H10 H 1.215296500 0.874782800 0.156586830 H11 H 0.872142590 0.798419690 0.095868170 H12 H 1.154115680 0.751033960 0.055989260 H13 H 1.053665120 1.104641370 -0.018589800 H14 H 1.059237880 0.960843360 0.591030840 H15 H 0.869304210 1.092809440 -0.018708560 H16 H 0.874742740 0.952460610 0.576308700 H17 H 0.967350670 0.747667070 0.054076900 O1 O 1.185587920 0.959411560 0.482981670 O2 O 1.252721920 0.810951410 0.104395430 O3 O 1.181649630 1.061148800 0.051608410 #END data_TH1_02115 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 11.1527 _cell_length_b 31.6051 _cell_length_c 22.0917 _cell_angle_alpha 90.0 _cell_angle_beta 151.0585 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.325033710 0.629638270 0.124328250 C2 C -0.628441610 0.547863630 -0.328075960 C3 C 0.171779250 0.749710400 -0.028349960 C4 C -0.044790250 0.588853650 0.007599780 C5 C -0.276381190 0.569275770 -0.104102940 C6 C 0.277693200 0.825955930 0.076350900 C7 C 0.172940430 0.673290650 -0.026792080 C8 C 0.114090760 0.789917080 -0.085828820 C9 C -0.384318220 0.568419210 -0.209774230 C10 C 0.277550490 0.749863840 0.076614450 C11 C -0.626115080 0.531358410 -0.218511650 C12 C -0.257840790 0.587406970 -0.202529040 C13 C 0.487290660 0.607069650 0.149450020 C14 C 0.331519860 0.711546200 0.130368790 C15 C 0.129513950 0.628490460 -0.069670400 C16 C -0.031798490 0.606530860 -0.093587130 C17 C 0.840862620 0.569021530 0.268346670 C18 C 0.074549920 0.607166590 0.011855860 C19 C 0.714239970 0.588678680 0.260633300 C20 C 0.279164270 0.673889190 0.078609860 C21 C 0.869054430 0.547530050 0.171137090 C22 C 0.120400910 0.710720150 -0.079129440 C23 C 0.505020070 0.587231860 0.051783110 C24 C 0.381175910 0.606433540 0.044084610 C25 C 0.737253800 0.568165680 0.164118690 C26 C 1.196703160 0.530937740 0.389152200 C27 C 0.176053070 0.828026980 -0.024530790 C28 C -0.740041490 0.529428600 -0.323401820 C29 C 1.107502940 0.529005650 0.292505020 N1 N 0.327896820 0.788283600 0.126377940 N2 N -0.401310920 0.550572550 -0.111521840 N3 N 1.069444510 0.550236170 0.378776760 H1 H 0.406988830 0.630121090 0.205649670 H2 H 0.403583570 0.788318900 0.201485520 H3 H 0.036905350 0.589342830 0.088622460 H4 H -0.323740990 0.551224830 -0.035799980 H5 H -0.345887940 0.586215150 -0.285497020 H6 H 0.413153010 0.712011710 0.211371200 H7 H 0.047672400 0.628011260 -0.150872360 H8 H 0.795829200 0.589167630 0.341620520 H9 H 0.038988900 0.711678560 -0.159932470 H10 H 0.430296380 0.586037750 -0.026743360 H11 H 1.143233260 0.550886320 0.453238210 H12 H 1.212639360 0.513512810 0.303656520 H13 H -0.917925100 0.514001670 -0.406598900 H14 H 0.138509830 0.858326670 -0.061942000 H15 H -0.706130030 0.517842410 -0.213265240 H16 H 0.324970720 0.853919690 0.123125890 H17 H 1.373427840 0.517360340 0.479986430 O1 O 0.021799680 0.790447060 -0.177379870 O2 O 0.781851320 0.546462390 0.081317160 O3 O -0.725651150 0.546797480 -0.421231750 #END data_TH1_02116 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 +z,+x,+y 3 +y,+z,+x 4 -x,-y,-z 5 -z,-x,-y 6 -y,-z,-x _cell_length_a 18.9127 _cell_length_b 18.9127 _cell_length_c 18.9127 _cell_angle_alpha 112.1138 _cell_angle_beta 112.1138 _cell_angle_gamma 112.1138 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.364337300 0.349459870 0.823065070 C2 C 0.211388080 0.280416810 0.455234560 C3 C 0.550671430 0.267699230 0.835970530 C4 C 0.328577140 0.410395210 0.722043220 C5 C 0.290705900 0.390912830 0.631415900 C6 C 0.741409050 0.387130260 0.995899370 C7 C 0.397748100 0.238500060 0.755813200 C8 C 0.610772890 0.234899060 0.835506970 C9 C 0.251538620 0.301782560 0.551163110 C10 C 0.588679390 0.356962950 0.915116960 C11 C 0.255337760 0.442546070 0.533063990 C12 C 0.250654720 0.232153010 0.562542730 C13 C 0.280123960 0.265829990 0.801512920 C14 C 0.531025850 0.387335660 0.914785440 C15 C 0.292362840 0.184152250 0.675867300 C16 C 0.287588740 0.251043170 0.650940940 C17 C 0.164630740 0.187863810 0.822429110 C18 C 0.326704960 0.340841600 0.730949700 C19 C 0.242919780 0.272446860 0.851810590 C20 C 0.436803930 0.328306850 0.835761470 C21 C 0.042418430 0.008264450 0.711267140 C22 C 0.454124500 0.208972080 0.756264950 C23 C 0.164567700 0.093511310 0.692967220 C24 C 0.240980510 0.175988510 0.721543480 C25 C 0.124978790 0.097948290 0.742918480 C26 C 0.049630850 0.111263890 0.844702330 C27 C 0.709333360 0.302221050 0.922191860 C28 C 0.216662140 0.358391530 0.453068750 C29 C 0.008171860 0.022617150 0.768938160 N1 N 0.683717440 0.414602420 0.993451510 N2 N 0.291497290 0.459303270 0.620001980 N3 N 0.125527260 0.192007090 0.871453220 H1 H 0.394512650 0.418757840 0.884770470 H2 H 0.710763760 0.478444010 1.050005420 H3 H 0.358643480 0.479412790 0.783525620 H4 H 0.319562650 0.523030540 0.677523530 H5 H 0.220012110 0.164273550 0.499374930 H6 H 0.561052030 0.456355920 0.976232460 H7 H 0.262240020 0.114962010 0.614256440 H8 H 0.272997640 0.341483690 0.913274550 H9 H 0.427025340 0.140681170 0.696481870 H10 H 0.132423050 0.023210630 0.632078030 H11 H 0.154013390 0.256420510 0.928325240 H12 H -0.051789550 -0.039895820 0.749570490 H13 H 0.188641310 0.347315960 0.385315500 H14 H 0.756753280 0.282534550 0.926288040 H15 H 0.259867400 0.501279750 0.532848400 H16 H 0.814374200 0.438054740 1.060857540 H17 H 0.025182730 0.123336090 0.888377800 O1 O 0.578969090 0.157335330 0.767185860 O2 O 0.006855950 -0.070813200 0.642146360 O3 O 0.176953200 0.203157310 0.384402130 #END data_TH1_02117 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 1/2-x,1/2+y,-z 4 -x,-y,+z _cell_length_a 16.3572 _cell_length_b 16.6517 _cell_length_c 10.7779 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.836601590 0.193066930 0.457918480 C2 C 0.618720640 0.065208400 0.082186140 C3 C 1.054397970 0.225848670 0.237975820 C4 C 0.697163850 0.198471170 0.344381490 C5 C 0.645947780 0.165717940 0.252119330 C6 C 1.139000060 0.371163830 0.237210310 C7 C 0.941236540 0.145960060 0.312094780 C8 C 1.129034540 0.232887060 0.159959950 C9 C 0.672195580 0.100256940 0.179741180 C10 C 1.026666170 0.290823320 0.310124230 C11 C 0.517890540 0.167096810 0.142516270 C12 C 0.750429560 0.067814990 0.200664180 C13 C 0.856641440 0.119086150 0.536024440 C14 C 0.955819170 0.283472280 0.383775990 C15 C 0.886570300 0.072076410 0.325390250 C16 C 0.800500590 0.099706460 0.290667570 C17 C 0.871305190 0.040241650 0.721250780 C18 C 0.773393290 0.165442690 0.362711050 C19 C 0.850263520 0.113222650 0.663100820 C20 C 0.914049000 0.211671330 0.384121750 C21 C 0.920788160 -0.102965100 0.710979170 C22 C 1.010398780 0.153243200 0.240269820 C23 C 0.904301820 -0.017861180 0.520991960 C24 C 0.883795560 0.053323020 0.464079260 C25 C 0.898428230 -0.025703180 0.650688580 C26 C 0.885559100 -0.037627200 0.907924760 C27 C 1.168928560 0.311061110 0.165749110 C28 C 0.539381540 0.104224000 0.069764020 C29 C 0.912042430 -0.103273280 0.845551920 N1 N 1.070092080 0.362200360 0.307674270 N2 N 0.568933740 0.197529680 0.231297360 N3 N 0.865594390 0.032349880 0.848870480 H1 H 0.815656180 0.243788050 0.513469660 H2 H 1.050139600 0.408613280 0.359372120 H3 H 0.676325550 0.248994680 0.399732720 H4 H 0.550280080 0.244371040 0.283189450 H5 H 0.768827780 0.017447370 0.143388900 H6 H 0.934933000 0.333978320 0.439123880 H7 H 0.907486240 0.021436140 0.269915930 H8 H 0.829403410 0.163757850 0.718407600 H9 H 1.033338150 0.104360710 0.183701810 H10 H 0.925388620 -0.069724440 0.469310480 H11 H 0.846173580 0.079612850 0.899177760 H12 H 0.927374980 -0.157770360 0.894941540 H13 H 0.497628610 0.081514480 0.000312010 H14 H 1.223593250 0.320020520 0.111017900 H15 H 0.459225170 0.196838150 0.134654260 H16 H 1.167794980 0.429634020 0.242696000 H17 H 0.878675970 -0.036723250 1.007870710 O1 O 1.154184410 0.176936850 0.096385430 O2 O 0.944587910 -0.161141400 0.651083550 O3 O 0.640500970 0.008155020 0.018089500 #END data_TH1_02118 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,1/2+z 3 1/2-x,1/2+y,1/2+z 4 1/2+x,1/2-y,+z _cell_length_a 14.972 _cell_length_b 20.5514 _cell_length_c 10.0581 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.999995650 0.462416390 0.782138830 C2 C 1.000011950 0.206058110 0.541121540 C3 C 1.221108460 0.440652050 1.053503090 C4 C 1.000005750 0.391175160 0.569735970 C5 C 1.000016800 0.328037530 0.514879280 C6 C 1.359341100 0.531401680 1.062726630 C7 C 1.081416370 0.404922050 0.958109640 C8 C 1.295207920 0.430068080 1.149543220 C9 C 1.000007270 0.272880210 0.597829430 C10 C 1.220262150 0.495157190 0.968782390 C11 C 1.000082890 0.258751350 0.322193410 C12 C 0.999995500 0.281561550 0.736610940 C13 C 0.918605120 0.459871540 0.873587450 C14 C 1.149648410 0.504712090 0.878106440 C15 C 0.999987570 0.361265870 0.937632110 C16 C 0.999988400 0.343146860 0.790326990 C17 C 0.779726640 0.495174070 0.968785990 C18 C 0.999991610 0.398127570 0.705907230 C19 C 0.850341390 0.504722690 0.878107810 C20 C 1.081376210 0.459866590 0.873592790 C21 C 0.704759750 0.430083170 1.149522130 C22 C 1.150389680 0.395677120 1.046552240 C23 C 0.849577620 0.395683380 1.046536950 C24 C 0.918555150 0.404925460 0.958102230 C25 C 0.778866940 0.440665280 1.053495900 C26 C 0.640662070 0.531437400 1.062748000 C27 C 1.364207840 0.480077120 1.146889990 C28 C 1.000072980 0.203722180 0.396295030 C29 C 0.635782980 0.480108870 1.146899120 N1 N 1.289950660 0.539332690 0.975847150 N2 N 1.000049810 0.319342100 0.378341550 N3 N 0.710053850 0.539362560 0.975867330 H1 H 1.000003200 0.504818140 0.716956360 H2 H 1.289208300 0.578298310 0.915135550 H3 H 1.000016080 0.433423600 0.504845240 H4 H 1.000061740 0.358877280 0.319176930 H5 H 0.999998140 0.238121450 0.797741980 H6 H 1.149627910 0.546940160 0.813160250 H7 H 0.999987300 0.318928020 1.002715430 H8 H 0.850372250 0.546955100 0.813173560 H9 H 1.153006920 0.354232790 1.113103940 H10 H 0.846954580 0.354236760 1.113081990 H11 H 0.710805890 0.578330710 0.915162690 H12 H 0.580007180 0.475205470 1.214495710 H13 H 1.000103900 0.156480660 0.348909380 H14 H 1.419991320 0.475163790 1.214469330 H15 H 1.000115900 0.257983190 0.214511930 H16 H 1.409951250 0.569028250 1.059327760 H17 H 0.590067520 0.569075290 1.059369650 O1 O 1.297170940 0.382846890 1.224214600 O2 O 0.702808990 0.382878880 1.224238580 O3 O 1.000032790 0.157356480 0.611771860 #END data_TH1_02119 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 16.3822 _cell_length_b 22.3604 _cell_length_c 13.4745 _cell_angle_alpha 90.0 _cell_angle_beta 122.2622 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.946238570 0.358360780 0.612855260 C2 C 0.956525930 0.588774540 0.816847650 C3 C 0.711211990 0.275880290 0.619625060 C4 C 0.947638320 0.473959780 0.601826040 C5 C 0.950209350 0.529111020 0.654158580 C6 C 0.557502790 0.222198230 0.420431050 C7 C 0.862907980 0.328999750 0.711793140 C8 C 0.632663870 0.248291170 0.628327360 C9 C 0.953783810 0.530883640 0.760827940 C10 C 0.708576550 0.275098690 0.513502530 C11 C 0.951648680 0.636613330 0.649861480 C12 C 0.954752680 0.476763090 0.814748010 C13 C 1.035186010 0.326842180 0.712477180 C14 C 0.783464480 0.301390220 0.506258940 C15 C 0.952817170 0.360414890 0.810036550 C16 C 0.952242950 0.422894050 0.763796590 C17 C 1.184385010 0.272220140 0.805230590 C18 C 0.948669420 0.421742370 0.656664980 C19 C 1.106736550 0.299435340 0.704464290 C20 C 0.859382110 0.327902660 0.604689670 C21 C 1.270388340 0.244446500 1.019326620 C22 C 0.789754140 0.303314220 0.718700880 C23 C 1.114651800 0.301357930 0.917900530 C24 C 1.038809290 0.327940280 0.819641290 C25 C 1.188863100 0.272996520 0.912482360 C26 C 1.333724990 0.217492110 0.896346270 C27 C 0.555632570 0.221405280 0.519708130 C28 C 0.955128780 0.641451170 0.752252880 C29 C 1.342381030 0.216642300 1.002076760 N1 N 0.631187950 0.248069660 0.416148200 N2 N 0.949240660 0.582444030 0.601286580 N3 N 1.257515890 0.244270690 0.800160760 H1 H 0.943476350 0.357499920 0.530194910 H2 H 0.629450770 0.247561400 0.340304900 H3 H 0.944883640 0.473082180 0.519488830 H4 H 0.946676010 0.581070080 0.524961500 H5 H 0.957514900 0.479647730 0.896795970 H6 H 0.780743550 0.300543590 0.423941430 H7 H 0.955567360 0.361274820 0.892567080 H8 H 1.103960040 0.298582380 0.622112990 H9 H 0.789647600 0.303165290 0.799079440 H10 H 1.120205190 0.301178550 1.001749260 H11 H 1.254164600 0.243768250 0.723327890 H12 H 1.403541390 0.195081940 1.076538270 H13 H 0.956964680 0.684965400 0.788442510 H14 H 0.496301410 0.200582860 0.520293080 H15 H 0.950575200 0.675231720 0.600647280 H16 H 0.500940370 0.202458280 0.338917670 H17 H 1.386470390 0.197079680 0.881851850 O1 O 0.633631530 0.248525060 0.720046000 O2 O 1.275582780 0.244629390 1.113637320 O3 O 0.959624540 0.591258730 0.909806350 #END data_TH1_02120 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 +x,-y,1/2+z _cell_length_a 10.6108 _cell_length_b 13.4473 _cell_length_c 10.3919 _cell_angle_alpha 90.0 _cell_angle_beta 96.4575 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.711955820 0.323790130 0.779137920 C2 C 0.494336550 0.117292880 0.316774630 C3 C 0.858128280 0.073517660 1.009091580 C4 C 0.690674450 0.304834190 0.529621940 C5 C 0.635872110 0.252781760 0.419496110 C6 C 1.107773200 0.069435700 1.125904840 C7 C 0.690746600 0.159386290 0.876574950 C8 C 0.902112360 -0.015169460 1.087038570 C9 C 0.552708460 0.172734750 0.432204280 C10 C 0.940108500 0.153947560 0.994141960 C11 C 0.611494210 0.230636090 0.188392300 C12 C 0.524866940 0.145215230 0.556566350 C13 C 0.594954010 0.354222220 0.842949890 C14 C 0.897379870 0.237679220 0.920023600 C15 C 0.558546660 0.176097040 0.805252570 C16 C 0.578269880 0.195930310 0.664158210 C17 C 0.455407450 0.464011280 0.941682570 C18 C 0.661627910 0.276184020 0.650045860 C19 C 0.568065400 0.448340950 0.884380070 C20 C 0.774043220 0.239658040 0.862339720 C21 C 0.252468000 0.400406740 1.016698190 C22 C 0.732613760 0.077726050 0.948955740 C23 C 0.401643040 0.289446840 0.913114600 C24 C 0.511557090 0.274012800 0.857171130 C25 C 0.371549060 0.384781060 0.956416270 C26 C 0.317048450 0.575270710 1.040345140 C27 C 1.033872800 -0.010324410 1.144117460 C28 C 0.530855820 0.153062910 0.193867280 C29 C 0.232423710 0.502368750 1.057382520 N1 N 1.063577480 0.149591610 1.053433520 N2 N 0.663116850 0.279678510 0.296989530 N3 N 0.425547870 0.557746490 0.984399530 H1 H 0.776268860 0.385699460 0.768190880 H2 H 1.122072910 0.207225770 1.042609080 H3 H 0.754742910 0.366502920 0.518761440 H4 H 0.722653160 0.336973230 0.288124000 H5 H 0.460512320 0.083275090 0.563082580 H6 H 0.961406900 0.299362830 0.909092490 H7 H 0.494338830 0.114276110 0.816183240 H8 H 0.632150510 0.509989820 0.873469420 H9 H 0.671875220 0.014616580 0.962332680 H10 H 0.335137870 0.230024800 0.925859400 H11 H 0.485688500 0.614329720 0.973761490 H12 H 0.147433330 0.518591210 1.101987000 H13 H 0.491584470 0.115775320 0.106193930 H14 H 1.071624140 -0.072622740 1.201987160 H15 H 0.639701160 0.258261420 0.097995830 H16 H 1.205851110 0.074370260 1.167527980 H17 H 0.303778390 0.651439210 1.069940690 O1 O 0.832098050 -0.086052740 1.101195930 O2 O 0.178153850 0.332283860 1.030444090 O3 O 0.421636940 0.047278930 0.325842420 #END data_TH1_02121 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,1/2+y,1/2-z 4 1/2-x,-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,1/2-y,1/2+z 8 1/2+x,+y,1/2-z _cell_length_a 22.2013 _cell_length_b 18.5904 _cell_length_c 13.2537 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.942252780 0.577923570 0.209909460 C2 C 1.037947450 0.857918720 0.317291030 C3 C 0.831203610 0.637487840 -0.043771230 C4 C 1.034403320 0.658414000 0.250046850 C5 C 1.055942250 0.727291430 0.276166820 C6 C 0.839372020 0.565512560 -0.227767760 C7 C 0.864579150 0.651640290 0.128542520 C8 C 0.791523240 0.660891700 -0.127986900 C9 C 1.015760560 0.785048040 0.289734780 C10 C 0.872102580 0.580305480 -0.056046810 C11 C 1.139306380 0.805327550 0.314157220 C12 C 0.953636500 0.773157430 0.276857070 C13 C 0.896342220 0.563819290 0.293452390 C14 C 0.909507970 0.558557930 0.024334460 C15 C 0.867044610 0.683780420 0.234541760 C16 C 0.932533530 0.705970300 0.251360520 C17 C 0.847435040 0.498260880 0.426345470 C18 C 0.973368410 0.648429400 0.237965830 C19 C 0.892748880 0.502816440 0.352080030 C20 C 0.905453550 0.594131980 0.115214940 C21 C 0.758472730 0.550936180 0.518566220 C22 C 0.828104340 0.672790380 0.050006590 C23 C 0.811268280 0.616773620 0.379402900 C24 C 0.855463610 0.621312490 0.306879350 C25 C 0.806445240 0.555129690 0.440491200 C26 C 0.799123420 0.431657880 0.559191390 C27 C 0.799110160 0.620035080 -0.220975840 C28 C 1.103120040 0.863109400 0.328307330 C29 C 0.758321180 0.484370240 0.576657530 N1 N 0.875052410 0.545668300 -0.148422850 N2 N 1.117055310 0.739159800 0.288867270 N3 N 0.842574840 0.437660760 0.486568120 H1 H 0.973780110 0.533549740 0.199579190 H2 H 0.904348640 0.504765850 -0.157037960 H3 H 1.065791530 0.614200100 0.239746920 H4 H 1.145725200 0.697757090 0.279115910 H5 H 0.923883630 0.818723890 0.287829030 H6 H 0.940918440 0.514361210 0.014079390 H7 H 0.835565610 0.728088750 0.244848530 H8 H 0.924157060 0.458624390 0.341766330 H9 H 0.796155140 0.716598600 0.057028270 H10 H 0.779028530 0.659608710 0.392164150 H11 H 0.871951730 0.397033710 0.476315200 H12 H 0.724478060 0.478009950 0.634672420 H13 H 1.122095540 0.914766650 0.348275450 H14 H 0.771520820 0.634457780 -0.285116700 H15 H 1.187811800 0.808143470 0.322020330 H16 H 0.845639580 0.534555080 -0.296203760 H17 H 0.799715590 0.381843830 0.601571880 O1 O 0.755585120 0.710637860 -0.118788630 O2 O 0.722296000 0.599934600 0.532041020 O3 O 1.003638440 0.908968600 0.329422520 #END data_TH1_02122 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 11.1964 _cell_length_b 26.5455 _cell_length_c 12.4283 _cell_angle_alpha 90.0 _cell_angle_beta 129.6914 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.118075400 0.063378110 0.528859620 C2 C 0.731485590 0.007355680 0.731423050 C3 C 0.007301240 0.179298580 0.234307890 C4 C 0.310893140 -0.006229290 0.581015820 C5 C 0.461271980 -0.018353310 0.631022120 C6 C -0.271912140 0.178503020 -0.039641610 C7 C 0.176839960 0.140795160 0.462976640 C8 C -0.023208000 0.220471640 0.138430250 C9 C 0.572535020 0.019685940 0.678450120 C10 C -0.101766660 0.140639360 0.188601130 C11 C 0.646633270 -0.080886640 0.682059730 C12 C 0.531688590 0.070120160 0.675314050 C13 C 0.153170550 0.093189140 0.651336990 C14 C -0.071628410 0.101787110 0.280426560 C15 C 0.321591890 0.134391130 0.615917880 C16 C 0.384973050 0.082023620 0.626537780 C17 C 0.133274120 0.116261190 0.826208750 C18 C 0.274336390 0.043461030 0.579221510 C19 C 0.088064200 0.085223910 0.713628250 C20 C 0.066322670 0.102198820 0.415749920 C21 C 0.291837180 0.187789010 0.993018840 C22 C 0.147223570 0.178686170 0.373208930 C23 C 0.307731630 0.162034050 0.808592050 C24 C 0.263739710 0.131779930 0.698695350 C25 C 0.243262200 0.154822460 0.874387380 C26 C 0.111506920 0.138737750 1.000529860 C27 C -0.172054830 0.216761520 -0.002368090 C28 C 0.758968680 -0.046152250 0.729132470 C29 C 0.216575600 0.176452910 1.051912150 N1 N -0.239359340 0.141341670 0.051847600 N2 N 0.501793800 -0.067950750 0.634202630 N3 N 0.070015860 0.109256310 0.891153510 H1 H 0.032760220 0.033609860 0.492359200 H2 H -0.317236180 0.113642810 0.019366600 H3 H 0.225876370 -0.035868910 0.544644940 H4 H 0.421996110 -0.095107520 0.600208510 H5 H 0.619955630 0.098519310 0.712532960 H6 H -0.156574450 0.072127840 0.244115360 H7 H 0.406774720 0.164114570 0.652352720 H8 H 0.003079200 0.055571340 0.677239520 H9 H 0.228774990 0.208983200 0.405166960 H10 H 0.392085600 0.192038930 0.848136470 H11 H -0.008665210 0.081642400 0.856507680 H12 H 0.246971600 0.199126600 1.138565140 H13 H 0.872449330 -0.057578550 0.766335980 H14 H -0.201164290 0.245603290 -0.077175900 H15 H 0.664896320 -0.120798290 0.679583230 H16 H -0.382991740 0.175118130 -0.143728480 H17 H 0.054403700 0.129758760 1.042915740 O1 O 0.070432390 0.254505460 0.176284960 O2 O 0.387521140 0.221620790 1.036525760 O3 O 0.830108980 0.039981490 0.773184130 #END data_TH1_02123 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 3/4-y,1/4+x,1/4+z 3 -x,1/2-y,+z 4 1/4+y,1/4-x,1/4+z 5 1/2+x,1/2+y,1/2+z 6 1/4-y,3/4+x,3/4+z 7 1/2-x,-y,1/2+z 8 3/4+y,3/4-x,3/4+z 9 -x,-y,-z 10 1/4+y,3/4-x,3/4-z 11 +x,1/2+y,-z 12 3/4-y,3/4+x,3/4-z 13 1/2-x,1/2-y,1/2-z 14 3/4+y,1/4-x,1/4-z 15 1/2+x,+y,1/2-z 16 1/4-y,1/4+x,1/4-z _cell_length_a 22.3103 _cell_length_b 22.3103 _cell_length_c 22.0899 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.043999340 0.836621720 0.157410620 C2 C 0.163238430 0.925367040 -0.057973890 C3 C -0.037712120 1.000317400 0.220593050 C4 C 0.064873320 0.827006240 0.042486690 C5 C 0.094616180 0.849927180 -0.008855540 C6 C -0.159132290 1.005589250 0.249868040 C7 C 0.047258940 0.942918410 0.185517230 C8 C -0.062874060 1.058245590 0.242105180 C9 C 0.131642380 0.900793050 -0.004147660 C10 C -0.074081850 0.949066280 0.215011360 C11 C 0.116058440 0.843871540 -0.115374010 C12 C 0.138621580 0.928573200 0.052609760 C13 C 0.095953510 0.827461720 0.201496670 C14 C -0.049743000 0.894364200 0.194574510 C15 C 0.112179550 0.930701560 0.167320860 C16 C 0.109625570 0.906266310 0.102767990 C17 C 0.157891800 0.774980910 0.272876370 C18 C 0.072574970 0.855151780 0.097418930 C19 C 0.107864050 0.776088000 0.233888120 C20 C 0.010242680 0.891784420 0.180119590 C21 C 0.248041270 0.824917750 0.319647980 C22 C 0.023426930 0.996269860 0.205473870 C23 C 0.181827470 0.877397470 0.244976730 C24 C 0.133017890 0.878560490 0.206904620 C25 C 0.195160960 0.825557430 0.278676260 C26 C 0.219300770 0.721589570 0.344277440 C27 C -0.126658240 1.056491850 0.256250540 C28 C 0.152269150 0.892578710 -0.113954740 C29 C 0.256908020 0.768640480 0.351933320 N1 N -0.134233510 0.953187470 0.229921940 N2 N 0.087822610 0.822692340 -0.064772930 N3 N 0.171121000 0.724030310 0.306101820 H1 H 0.015416320 0.797185490 0.153255550 H2 H -0.160174050 0.916459700 0.225894750 H3 H 0.036396900 0.787726920 0.038367490 H4 H 0.061305200 0.786303910 -0.068037610 H5 H 0.167422990 0.967647980 0.054726610 H6 H -0.078196780 0.855071180 0.190428510 H7 H 0.140715580 0.970081030 0.171468370 H8 H 0.079381880 0.736815610 0.229741980 H9 H 0.050221930 1.036522430 0.210266260 H10 H 0.211382670 0.915579080 0.250453680 H11 H 0.144392730 0.687893250 0.301882230 H12 H 0.294646980 0.765318740 0.382481370 H13 H 0.173977280 0.908243290 -0.154774400 H14 H -0.147661550 1.097254100 0.272136200 H15 H 0.107381740 0.818937880 -0.156526320 H16 H -0.206554200 1.003423440 0.260151210 H17 H 0.225168010 0.679431340 0.367865070 O1 O -0.031905050 1.103433550 0.247261320 O2 O 0.281065860 0.868560220 0.325343370 O3 O 0.195697170 0.969680240 -0.054802090 #END data_TH1_02124 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,1/2+z 3 1/2-x,1/2+y,1/2+z 4 1/2+x,1/2-y,+z _cell_length_a 14.8389 _cell_length_b 21.3769 _cell_length_c 10.2981 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.000021220 0.877398980 0.908176560 C2 C 0.297938600 1.052647920 0.931183850 C3 C -0.000032270 0.836759700 0.497863210 C4 C 0.151031530 0.911510950 1.012518550 C5 C 0.222296020 0.955121380 1.015145230 C6 C -0.000059680 0.714079170 0.406118260 C7 C 0.000007510 0.908554590 0.678973940 C8 C -0.000070220 0.826211880 0.355135170 C9 C 0.223152210 1.006354440 0.929306390 C10 C -0.000019410 0.786184560 0.585375090 C11 C 0.362675850 0.989668700 1.107214290 C12 C 0.151785670 1.013526110 0.840556770 C13 C -0.082101110 0.919762480 0.924595650 C14 C 0.000002780 0.796734340 0.720530290 C15 C 0.000013040 0.971687900 0.748478330 C16 C 0.082177550 0.971007360 0.837850920 C17 C -0.222274380 0.955104130 1.015138540 C18 C 0.082134900 0.919766710 0.924589830 C19 C -0.150999780 0.911501600 1.012518850 C20 C 0.000014610 0.857348960 0.765800880 C21 C -0.297940180 1.052617400 0.931158940 C22 C -0.000018080 0.898168750 0.547091790 C23 C -0.151768920 1.013514840 0.840557420 C24 C -0.082151600 0.971003660 0.837857170 C25 C -0.223140200 1.006335190 0.929296210 C26 C -0.362654280 0.989645650 1.107218010 C27 C -0.000076270 0.760582390 0.316788210 C28 C 0.367590180 1.039914670 1.027405580 C29 C -0.367578850 1.039887950 1.027401430 N1 N -0.000030340 0.725803940 0.536640390 N2 N 0.292630900 0.948177580 1.102355120 N3 N -0.292607380 0.948155980 1.102351200 H1 H 0.000027010 0.837871910 0.975117480 H2 H -0.000022440 0.689686010 0.599434070 H3 H 0.151012410 0.872131350 1.079176940 H4 H 0.291882980 0.911482500 1.163680490 H5 H 0.154434220 1.053450650 0.775770530 H6 H 0.000008800 0.757376850 0.787245050 H7 H 0.000011370 1.011152510 0.681631800 H8 H -0.150976550 0.872122240 1.079177820 H9 H -0.000032360 0.936081790 0.477188350 H10 H -0.154422050 1.053438520 0.775769300 H11 H -0.291850670 0.911463720 1.163683740 H12 H -0.423889710 1.071871250 1.033616770 H13 H 0.423898000 1.071900690 1.033619410 H14 H -0.000092520 0.749792000 0.214180070 H15 H 0.413758530 0.979452460 1.179295620 H16 H -0.000064690 0.665059630 0.379484050 H17 H -0.413732760 0.979428360 1.179304630 O1 O -0.000057910 0.869684300 0.277261310 O2 O -0.299935610 1.097582020 0.857081930 O3 O 0.299924840 1.097613460 0.857108560 #END data_TH1_02125 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 14.9748 _cell_length_b 19.0033 _cell_length_c 20.1495 _cell_angle_alpha 90.0 _cell_angle_beta 76.9715 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.271509460 0.587357220 0.835546510 C2 C 0.042773040 0.510046540 1.097690750 C3 C 0.297378010 0.384995260 0.736029280 C4 C 0.126427610 0.609697740 0.930863850 C5 C 0.072612940 0.589296720 0.994728330 C6 C 0.261743800 0.367869400 0.607048010 C7 C 0.305588320 0.460982660 0.830561010 C8 C 0.307704210 0.313718030 0.704777570 C9 C 0.098967650 0.532041540 1.030305570 C10 C 0.270250500 0.442820050 0.701594580 C11 C -0.060733030 0.606811160 1.085264480 C12 C 0.179934690 0.495299340 1.001249640 C13 C 0.365379940 0.598007180 0.851875420 C14 C 0.260690430 0.510178570 0.731711420 C15 C 0.321726780 0.481337860 0.900265300 C16 C 0.232540910 0.515134270 0.938921920 C17 C 0.505929770 0.657703500 0.854357330 C18 C 0.205301330 0.572732160 0.903728900 C19 C 0.420813860 0.656173720 0.835501840 C20 C 0.278304300 0.518609810 0.795429760 C21 C 0.623567020 0.601728970 0.909535540 C22 C 0.314887320 0.395278640 0.801086230 C23 C 0.475804960 0.542010360 0.905404980 C24 C 0.392710460 0.540423730 0.887039580 C25 C 0.533962550 0.600711960 0.889388520 C26 C 0.646236970 0.718425220 0.856251910 C27 C 0.287569790 0.310111840 0.637384140 C28 C -0.039291080 0.552297850 1.122096650 C29 C 0.677268330 0.665422640 0.889973260 N1 N 0.253064210 0.432537290 0.637578690 N2 N -0.007112920 0.625344090 1.023442540 N3 N 0.563310940 0.715397920 0.838658100 H1 H 0.250456110 0.631798090 0.808415360 H2 H 0.233663050 0.473986780 0.613031430 H3 H 0.105480290 0.653959660 0.903821180 H4 H -0.025842470 0.666292580 0.997894970 H5 H 0.198332430 0.451467200 1.029914210 H6 H 0.239721100 0.554460330 0.704705880 H7 H 0.342744000 0.436960700 0.927353170 H8 H 0.399825310 0.700429360 0.808472850 H9 H 0.335653670 0.349704830 0.826255540 H10 H 0.499370110 0.498993220 0.932394680 H11 H 0.543115150 0.756117890 0.813589270 H12 H 0.743204830 0.669387780 0.903173630 H13 H -0.083122790 0.538932920 1.170853810 H14 H 0.293812690 0.259662460 0.611907030 H15 H -0.121388980 0.638798470 1.102565230 H16 H 0.246506750 0.366215380 0.557010840 H17 H 0.685156530 0.766135040 0.841299500 O1 O 0.331261860 0.262637450 0.733987350 O2 O 0.649249830 0.552553670 0.940080840 O3 O 0.064575090 0.460259260 1.129494230 #END data_TH1_02126 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 22.8295 _cell_length_b 11.0905 _cell_length_c 29.3696 _cell_angle_alpha 90.0 _cell_angle_beta 109.8872 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.195125730 0.920483030 0.622273470 C2 C 0.379132380 0.739890740 0.543447800 C3 C 0.150541990 1.259579420 0.546334760 C4 C 0.234920630 0.747520610 0.581179510 C5 C 0.280587430 0.706848060 0.562356400 C6 C 0.027606860 1.326812500 0.496836220 C7 C 0.223780780 1.113970100 0.595267660 C8 C 0.138601620 1.377817470 0.520955530 C9 C 0.330692760 0.781800400 0.563187830 C10 C 0.101135620 1.182772260 0.545567160 C11 C 0.320351900 0.550385080 0.524194990 C12 C 0.334649400 0.898189880 0.583095240 C13 C 0.234805120 0.958146940 0.673532860 C14 C 0.113000510 1.070858230 0.569766750 C15 C 0.287271240 1.060788540 0.624238840 C16 C 0.290120230 0.938039930 0.601481220 C17 C 0.266404620 0.967506760 0.760242560 C18 C 0.240042410 0.861859510 0.600426590 C19 C 0.225287560 0.924602510 0.715620430 C20 C 0.173740280 1.037689760 0.594214730 C21 C 0.360115000 1.089276670 0.808679400 C22 C 0.212112050 1.223169310 0.571629660 C23 C 0.324965900 1.076164470 0.718213730 C24 C 0.284880510 1.034381660 0.674629160 C25 C 0.316453080 1.043471490 0.761839390 C26 C 0.297217460 0.975645880 0.847056040 C27 C 0.072945220 1.404829750 0.496154500 C28 C 0.369666150 0.617855180 0.523882730 C29 C 0.346214470 1.048890860 0.851121100 N1 N 0.040593420 1.218846480 0.520642710 N2 N 0.276808870 0.592364580 0.542732070 N3 N 0.258139610 0.935495120 0.803233090 H1 H 0.156497220 0.861669320 0.621447480 H2 H 0.005313150 1.163747720 0.520141770 H3 H 0.196435110 0.688968230 0.580362550 H4 H 0.240915650 0.538889640 0.542172120 H5 H 0.373779650 0.953680740 0.583191290 H6 H 0.074538350 1.012245800 0.568953780 H7 H 0.325838730 1.119516420 0.625059900 H8 H 0.186803620 0.866024850 0.714784790 H9 H 0.249105100 1.284336170 0.571532830 H10 H 0.363926330 1.134765250 0.720669180 H11 H 0.222297210 0.881132240 0.802005310 H12 H 0.376289850 1.079144170 0.886319120 H13 H 0.403332640 0.582080920 0.508951210 H14 H 0.061171800 1.489582660 0.476985880 H15 H 0.312551900 0.459556630 0.509831640 H16 H -0.021412410 1.345314520 0.478626940 H17 H 0.286161250 0.944710680 0.878168350 O1 O 0.181043220 1.446035650 0.521189140 O2 O 0.404015130 1.155618910 0.810829230 O3 O 0.423160330 0.803897110 0.543825810 #END data_TH1_02127 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 21.1909 _cell_length_b 13.245 _cell_length_c 18.6696 _cell_angle_alpha 90.0 _cell_angle_beta 102.2139 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.041773690 0.648566170 0.517380950 C2 C -0.189382220 0.861105920 0.372424930 C3 C 0.075573420 0.794176470 0.728752600 C4 C -0.075900010 0.642336110 0.442396460 C5 C -0.131177900 0.696703360 0.407775180 C6 C 0.095802960 0.682608770 0.858208040 C7 C 0.054640080 0.798237400 0.596484360 C8 C 0.086944340 0.849380290 0.799682400 C9 C -0.131376300 0.802959740 0.408749280 C10 C 0.074966740 0.687954500 0.726537280 C11 C -0.240532990 0.696878980 0.338202050 C12 C -0.075550900 0.854409260 0.444822530 C13 C 0.093765080 0.694083580 0.481637440 C14 C 0.064146230 0.636392170 0.658964860 C15 C 0.042647590 0.844940050 0.519979230 C16 C -0.021556520 0.801472060 0.478644840 C17 C 0.182174750 0.694829950 0.419651190 C18 C -0.021994830 0.694776910 0.477255360 C19 C 0.136984240 0.641064050 0.450460900 C20 C 0.054156530 0.691544580 0.595029170 C21 C 0.230621140 0.858593190 0.388355330 C22 C 0.065211530 0.848434860 0.662486740 C23 C 0.138407220 0.853128230 0.452928840 C24 C 0.094268930 0.800778800 0.483028830 C25 C 0.183190560 0.801078310 0.420674230 C26 C 0.270709780 0.693821900 0.357567950 C27 C 0.096995660 0.784538040 0.864176090 C28 C -0.243911310 0.799002150 0.337107890 C29 C 0.274267260 0.795903180 0.356742430 N1 N 0.085176520 0.634763660 0.791839900 N2 N -0.186191860 0.646278570 0.372247390 N3 N 0.226309190 0.643811460 0.387878170 H1 H 0.041406140 0.566247000 0.516294570 H2 H 0.084722960 0.558762870 0.790125910 H3 H -0.076246320 0.560339710 0.441329320 H4 H -0.185943730 0.570247930 0.371622340 H5 H -0.077252030 0.936208390 0.444594970 H6 H 0.063775730 0.554396830 0.657856070 H7 H 0.043012470 0.927134650 0.521068850 H8 H 0.136608020 0.559067840 0.449392190 H9 H 0.065976020 0.930129770 0.666055030 H10 H 0.140443130 0.934905070 0.452844180 H11 H 0.225495980 0.567787240 0.387207760 H12 H 0.309949650 0.833261360 0.332346240 H13 H -0.287607070 0.836834370 0.309705880 H14 H 0.105520010 0.820154870 0.917488540 H15 H -0.280534690 0.649491780 0.312264920 H16 H 0.103167720 0.633212460 0.905488890 H17 H 0.302714920 0.646004610 0.334354760 O1 O 0.087638290 0.941959090 0.802762100 O2 O 0.232293400 0.951232330 0.388725050 O3 O -0.190516630 0.953762020 0.372687000 #END data_TH1_02128 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 3/4-y,1/4+x,1/4+z 3 -x,1/2-y,+z 4 1/4+y,1/4-x,1/4+z 5 1/2+x,1/2+y,1/2+z 6 1/4-y,3/4+x,3/4+z 7 1/2-x,-y,1/2+z 8 3/4+y,3/4-x,3/4+z 9 -x,-y,-z 10 1/4+y,3/4-x,3/4-z 11 +x,1/2+y,-z 12 3/4-y,3/4+x,3/4-z 13 1/2-x,1/2-y,1/2-z 14 3/4+y,1/4-x,1/4-z 15 1/2+x,+y,1/2-z 16 1/4-y,1/4+x,1/4-z _cell_length_a 16.7361 _cell_length_b 16.7361 _cell_length_c 41.7992 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.367868940 0.059924490 0.193714520 C2 C 0.290441890 0.395881910 0.179750690 C3 C 0.436078280 0.005212270 0.096631030 C4 C 0.385308560 0.205950890 0.212998420 C5 C 0.365038110 0.287062860 0.208840490 C6 C 0.579493130 -0.072123580 0.082804170 C7 C 0.345209880 0.060235200 0.135746670 C8 C 0.455748010 -0.011778320 0.062611940 C9 C 0.312261700 0.310526180 0.184364760 C10 C 0.488375720 -0.017064140 0.121446880 C11 C 0.378318100 0.424058160 0.225370300 C12 C 0.279889020 0.251845480 0.164032870 C13 C 0.285664300 0.021012880 0.196815450 C14 C 0.469110350 -0.000664030 0.153622370 C15 C 0.270187190 0.101731680 0.148289870 C16 C 0.299607910 0.172652780 0.168054610 C17 C 0.183652600 -0.061805900 0.219894890 C18 C 0.352675770 0.149892320 0.192729810 C19 C 0.262076310 -0.031061100 0.220509560 C20 C 0.398253730 0.037540600 0.160439630 C21 C 0.047331490 -0.071728860 0.194564040 C22 C 0.364110410 0.044176690 0.104356820 C23 C 0.156037350 0.013637080 0.171582090 C24 C 0.232557810 0.043700580 0.172142640 C25 C 0.130175960 -0.039695260 0.195461250 C26 C 0.082375570 -0.145127780 0.243409100 C27 C 0.531887750 -0.052322420 0.057828200 C28 C 0.327982480 0.450601560 0.202330360 C29 C 0.028029790 -0.126307750 0.220612140 N1 N 0.559157590 -0.055398940 0.113769910 N2 N 0.396816670 0.344946820 0.228807320 N3 N 0.158036900 -0.114307570 0.243360590 H1 H 0.408819640 0.042399760 0.212755440 H2 H 0.596488740 -0.071285740 0.131564480 H3 H 0.426098100 0.188469520 0.231960950 H4 H 0.434570690 0.328023870 0.246303240 H5 H 0.239455440 0.271845650 0.145423010 H6 H 0.509882150 -0.018108710 0.172596460 H7 H 0.229303500 0.119231060 0.129276160 H8 H 0.302882830 -0.048509080 0.239471140 H9 H 0.325138940 0.060543310 0.084706760 H10 H 0.113441520 0.029476330 0.153103650 H11 H 0.196401310 -0.130047630 0.260820620 H12 H -0.031373920 -0.151693270 0.221306910 H13 H 0.314529440 0.513590370 0.200224170 H14 H 0.549652010 -0.066366330 0.033593890 H15 H 0.406758280 0.463802470 0.242359350 H16 H 0.636253240 -0.102253330 0.079719990 H17 H 0.069130170 -0.185550440 0.262939860 O1 O 0.410949320 0.007185110 0.040634880 O2 O -0.000177180 -0.053195470 0.173457860 O3 O 0.244556780 0.417540420 0.158545860 #END data_TH1_02129 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,1/2+z 3 1/2-x,1/2+y,1/2+z 4 1/2+x,1/2-y,+z _cell_length_a 14.4836 _cell_length_b 12.1758 _cell_length_c 14.6909 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.286619320 0.125910550 0.889316670 C2 C 0.629426380 -0.119952210 0.879656190 C3 C 0.147558010 -0.044075170 1.107443470 C4 C 0.465433630 0.124969340 0.889677480 C5 C 0.547275580 0.062329820 0.887211280 C6 C 0.069608090 0.069532860 1.253152680 C7 C 0.231162350 -0.040929000 0.965208130 C8 C 0.100648050 -0.107993090 1.180246770 C9 C 0.543584060 -0.053032200 0.882301670 C10 C 0.152788520 0.071251450 1.111481580 C11 C 0.713203660 0.054975770 0.887329170 C12 C 0.456931850 -0.105229160 0.879887100 C13 C 0.236294950 0.085101720 0.804419920 C14 C 0.197428940 0.131029590 1.042054840 C15 C 0.277910740 -0.087210950 0.880252190 C16 C 0.376982530 -0.044226360 0.882292080 C17 C 0.153780200 0.098952500 0.663106090 C18 C 0.381659150 0.071570680 0.887215830 C19 C 0.198103990 0.149849440 0.737421180 C20 C 0.235923680 0.074865320 0.970087700 C21 C 0.101998080 -0.070863940 0.579290820 C22 C 0.187561720 -0.099136970 1.033029720 C23 C 0.188253260 -0.080220870 0.726864340 C24 C 0.231536240 -0.030688130 0.799448580 C25 C 0.148562680 -0.016266980 0.657331620 C26 C 0.071210430 0.114727960 0.521683840 C27 C 0.062153390 -0.041352210 1.253400770 C28 C 0.714493640 -0.056107480 0.882611480 C29 C 0.063788220 0.004455380 0.512012670 N1 N 0.113358930 0.125210210 1.184798440 N2 N 0.632649890 0.113466150 0.889599760 N3 N 0.114649330 0.161677910 0.594581640 H1 H 0.290270190 0.215249920 0.893120730 H2 H 0.117181800 0.207732770 1.187548530 H3 H 0.469039110 0.213959510 0.893469460 H4 H 0.635128280 0.196018840 0.893117920 H5 H 0.456436200 -0.194140070 0.876118510 H6 H 0.201082570 0.220019020 1.045815410 H7 H 0.274265860 -0.176415710 0.876461300 H8 H 0.201747210 0.238836150 0.741234030 H9 H 0.182355050 -0.187940370 1.031923540 H10 H 0.183064230 -0.168695160 0.720424600 H11 H 0.118462780 0.244106880 0.598852710 H12 H 0.028988670 -0.030200260 0.453549740 H13 H 0.779372800 -0.100039950 0.880921770 H14 H 0.027116610 -0.083023060 1.308482480 H15 H 0.775680860 0.103797350 0.889569500 H16 H 0.041453670 0.120405040 1.306894430 H17 H 0.043266600 0.171965210 0.472419810 O1 O 0.095382590 -0.208574630 1.177973390 O2 O 0.096702190 -0.171196870 0.573034030 O3 O 0.627655560 -0.220613250 0.875405140 #END data_TH1_02130 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,+z 3 1/4-x,1/4+y,1/4+z 4 1/4+x,1/4-y,1/4+z 5 +x,1/2+y,1/2+z 6 -x,1/2-y,1/2+z 7 1/4-x,3/4+y,3/4+z 8 1/4+x,3/4-y,3/4+z 9 1/2+x,+y,1/2+z 10 1/2-x,-y,1/2+z 11 3/4-x,1/4+y,3/4+z 12 3/4+x,1/4-y,3/4+z 13 1/2+x,1/2+y,+z 14 1/2-x,1/2-y,+z 15 3/4-x,3/4+y,1/4+z 16 3/4+x,3/4-y,1/4+z _cell_length_a 31.8867 _cell_length_b 45.369 _cell_length_c 9.65 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.438489120 0.655091140 0.407273990 C2 C 0.522361750 0.668206900 0.936959840 C3 C 0.310793670 0.671685210 0.532612800 C4 C 0.497712930 0.678789770 0.553288000 C5 C 0.517255570 0.681400910 0.683781790 C6 C 0.260672470 0.712371000 0.393244550 C7 C 0.377385440 0.646832010 0.556661540 C8 C 0.267053120 0.676284690 0.581481540 C9 C 0.502010130 0.665631290 0.798842400 C10 C 0.326781200 0.687432110 0.418588370 C11 C 0.571408040 0.702548370 0.825921920 C12 C 0.466912230 0.647173390 0.781966490 C13 C 0.439239060 0.621771300 0.384589850 C14 C 0.368305580 0.682890600 0.373126990 C15 C 0.409695030 0.625708980 0.618309320 C16 C 0.447797630 0.644598670 0.654684050 C17 C 0.451780010 0.576418140 0.263170050 C18 C 0.463424620 0.660555470 0.539975490 C19 C 0.453232150 0.607465980 0.267535000 C20 C 0.393052140 0.662788440 0.442011900 C21 C 0.434595690 0.527496040 0.373190300 C22 C 0.336848700 0.651292410 0.600883350 C23 C 0.422206860 0.575490480 0.494769380 C24 C 0.423598570 0.605792330 0.499210880 C25 C 0.436279570 0.560242530 0.376600180 C26 C 0.464587920 0.531263990 0.139681960 C27 C 0.243379690 0.697963760 0.502086500 C28 C 0.558335970 0.688008810 0.940644470 C29 C 0.450063900 0.514402170 0.245094500 N1 N 0.301066310 0.707486820 0.351613290 N2 N 0.551794600 0.699553690 0.700712720 N3 N 0.465603360 0.561352590 0.147013350 H1 H 0.450558390 0.667409110 0.318810580 H2 H 0.312570530 0.718729610 0.270047830 H3 H 0.509723940 0.691056180 0.465145920 H4 H 0.562648630 0.710817960 0.618244760 H5 H 0.455939320 0.635335130 0.872553810 H6 H 0.380340950 0.695155280 0.285015790 H7 H 0.397642090 0.613411530 0.706641960 H8 H 0.465249600 0.619742300 0.179433030 H9 H 0.323605520 0.639522230 0.688298150 H10 H 0.410452470 0.562400490 0.580340580 H11 H 0.476681590 0.572971220 0.065969800 H12 H 0.449660770 0.490641040 0.236141770 H13 H 0.574517860 0.690842500 1.038240210 H14 H 0.211326970 0.702317110 0.532502800 H15 H 0.598067100 0.717344420 0.826648320 H16 H 0.243577420 0.728546750 0.333036340 H17 H 0.476203420 0.521934260 0.043754030 O1 O 0.252538870 0.662776600 0.680712130 O2 O 0.421179240 0.512996810 0.471005760 O3 O 0.509532340 0.654647650 1.038542780 #END data_TH1_02131 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 14.0536 _cell_length_b 32.0394 _cell_length_c 9.2169 _cell_angle_alpha 90.0 _cell_angle_beta 129.6572 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.710862780 0.894374500 0.359489330 C2 C 0.531921860 0.855074750 0.762543910 C3 C 1.061695320 0.830475580 0.711329330 C4 C 0.536139800 0.866113170 0.354512090 C5 C 0.495942910 0.856967940 0.457403870 C6 C 1.131647350 0.775700130 0.559239960 C7 C 0.910860850 0.877873240 0.665438170 C8 C 1.184012650 0.809534290 0.841002660 C9 C 0.573307730 0.864589680 0.652564360 C10 C 0.982434590 0.822984960 0.515942400 C11 C 0.337981480 0.831113640 0.463756570 C12 C 0.691634600 0.881497930 0.743988080 C13 C 0.747346550 0.940271870 0.408479710 C14 C 0.866657120 0.843020170 0.394286800 C15 C 0.855644240 0.908749970 0.720103670 C16 C 0.731023970 0.890441540 0.643794790 C17 C 0.752939820 1.012966750 0.350814690 C18 C 0.652412120 0.882640030 0.447860970 C19 C 0.710733810 0.972096740 0.282097450 C20 C 0.832146930 0.870077370 0.469494210 C21 C 0.876400180 1.064162790 0.619679230 C22 C 1.023829960 0.858291970 0.783960700 C23 C 0.867108740 0.988015410 0.671204040 C24 C 0.826011920 0.948106300 0.604391820 C25 C 0.831302930 1.021191630 0.545562060 C26 C 0.757267520 1.085634030 0.289847950 C27 C 1.212173420 0.781521490 0.748279170 C28 C 0.407726310 0.837685900 0.651500330 C29 C 0.832706420 1.095656640 0.475234270 N1 N 1.019949130 0.795593520 0.444878100 N2 N 0.379557260 0.840317430 0.367825910 N3 N 0.717867210 1.045677300 0.227507600 H1 H 0.650172900 0.888346520 0.208322880 H2 H 0.963089650 0.790280450 0.305028310 H3 H 0.475718990 0.860112450 0.203938370 H4 H 0.324357750 0.834886970 0.228177050 H5 H 0.748961700 0.886995730 0.894316980 H6 H 0.806174830 0.837025310 0.243704320 H7 H 0.916245670 0.914765620 0.871044300 H8 H 0.650288040 0.966081320 0.131533740 H9 H 1.086958750 0.863390680 0.934982860 H10 H 0.927502150 0.995373110 0.820262410 H11 H 0.661791950 1.039720690 0.088217550 H12 H 0.862291910 1.127566880 0.520127950 H13 H 0.372211910 0.830077510 0.723395250 H14 H 1.299861710 0.765319390 0.834989100 H15 H 0.245526490 0.818229910 0.378933230 H16 H 1.150949940 0.755019020 0.487857860 H17 H 0.723864120 1.108600290 0.180529360 O1 O 1.254415640 0.815645230 1.011763090 O2 O 0.944801180 1.071967620 0.788969860 O3 O 0.598019740 0.861482890 0.932788960 #END data_TH1_02132 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,-y,1/2-z 3 -x,1/2+y,1/2-z 4 1/2-x,1/2-y,+z 5 -x,-y,-z 6 1/2-x,+y,1/2+z 7 +x,1/2-y,1/2+z 8 1/2+x,1/2+y,-z _cell_length_a 24.589 _cell_length_b 19.4023 _cell_length_c 13.8767 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.121835190 0.425785790 0.825641110 C2 C -0.082245880 0.458524510 0.621195940 C3 C 0.219943450 0.574188460 0.672791420 C4 C 0.017791780 0.446260530 0.830664050 C5 C -0.031004580 0.453976880 0.778396920 C6 C 0.280209880 0.673861090 0.770393350 C7 C 0.158461860 0.477164080 0.677779580 C8 C 0.252868960 0.623700500 0.615460180 C9 C -0.031040700 0.450468780 0.677086860 C10 C 0.219004520 0.577218340 0.774117660 C11 C -0.127667480 0.472846520 0.777373600 C12 C 0.018381130 0.439136870 0.628468340 C13 C 0.142821360 0.356768130 0.787905070 C14 C 0.187642960 0.529997950 0.827756110 C15 C 0.122868150 0.419095710 0.638417650 C16 C 0.066045840 0.431596780 0.679361740 C17 C 0.178258480 0.241613500 0.796852410 C18 C 0.065516510 0.435224540 0.781085580 C19 C 0.159958680 0.301982680 0.843201900 C20 C 0.157879210 0.480768360 0.779503640 C21 C 0.198245070 0.173892990 0.645933510 C22 C 0.189096690 0.523292640 0.625546480 C23 C 0.161265600 0.294132360 0.641071770 C24 C 0.143394260 0.353095430 0.686184700 C25 C 0.179034280 0.237285020 0.695614390 C26 C 0.213746810 0.126361780 0.807485510 C27 C 0.282898140 0.673765410 0.672904800 C28 C -0.130520710 0.470023160 0.679979580 C29 C 0.215527530 0.118842820 0.710499970 N1 N 0.249401240 0.627363650 0.820410140 N2 N -0.079701070 0.465150270 0.826043390 N3 N 0.195774160 0.185590210 0.850339520 H1 H 0.121402390 0.428593470 0.904124170 H2 H 0.248670120 0.629436410 0.892916770 H3 H 0.017379050 0.449055790 0.908839360 H4 H -0.079579780 0.467645840 0.898535240 H5 H 0.016987400 0.436710020 0.550464330 H6 H 0.187199360 0.532775180 0.905932220 H7 H 0.123300680 0.416297880 0.560052880 H8 H 0.159525810 0.304797850 0.921375470 H9 H 0.190687180 0.522325660 0.547492150 H10 H 0.162367990 0.289173920 0.563287730 H11 H 0.195184800 0.188800740 0.922769190 H12 H 0.229964540 0.071331630 0.678761720 H13 H -0.169093040 0.476309850 0.643566530 H14 H 0.307645420 0.711242880 0.635409490 H15 H -0.163087220 0.481334130 0.822240820 H16 H 0.302226450 0.710645160 0.814278110 H17 H 0.226412820 0.086045040 0.856593700 O1 O 0.254210370 0.621912900 0.527070420 O2 O 0.199247340 0.169119380 0.557746640 O3 O -0.083118420 0.455651930 0.532843700 #END data_TH1_02133 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 18.7176 _cell_length_b 11.8707 _cell_length_c 28.9198 _cell_angle_alpha 90.0 _cell_angle_beta 111.6832 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.124370420 1.096408490 0.160699830 C2 C -0.110626180 1.419165410 0.156352550 C3 C 0.326867890 1.300921180 0.228387570 C4 C 0.004056080 1.145286740 0.180729780 C5 C -0.052113610 1.226044300 0.179005130 C6 C 0.451325810 1.224828880 0.310228700 C7 C 0.199942510 1.268411980 0.166886750 C8 C 0.394812340 1.375899800 0.249818740 C9 C -0.051685810 1.333319260 0.158378490 C10 C 0.324970700 1.193773940 0.248743780 C11 C -0.163844010 1.277503480 0.196485590 C12 C 0.005678130 1.359046460 0.139446720 C13 C 0.116289510 1.090907690 0.106216420 C14 C 0.260244570 1.123368900 0.228115220 C15 C 0.126436300 1.294086450 0.122385480 C16 C 0.060547400 1.280334410 0.141100420 C17 C 0.101728070 1.004070940 0.028250620 C18 C 0.059461370 1.172913200 0.161911250 C19 C 0.108569000 0.994482570 0.078308580 C20 C 0.198777490 1.160999940 0.187684480 C21 C 0.095587020 1.121645710 -0.045704820 C22 C 0.263166360 1.337011880 0.187068190 C23 C 0.110719330 1.207479480 0.036510040 C24 C 0.117407230 1.198282700 0.085373660 C25 C 0.102754570 1.110486120 0.007041540 C26 C 0.087143610 0.915343810 -0.049479520 C27 C 0.456834110 1.328707160 0.292456850 C28 C -0.166691790 1.382099560 0.177170600 C29 C 0.087706090 1.015028490 -0.072128150 N1 N 0.387744680 1.158489060 0.289407520 N2 N -0.108625900 1.200977470 0.197617700 N3 N 0.093890440 0.908767070 -0.000838660 H1 H 0.123506330 1.013544590 0.176763180 H2 H 0.386263950 1.081789900 0.303912560 H3 H 0.003217720 1.062739400 0.196728250 H4 H -0.108819630 1.124169940 0.212362250 H5 H 0.004432240 1.442358840 0.123819890 H6 H 0.259358190 1.040823710 0.244103210 H7 H 0.127302440 1.376828350 0.106350140 H8 H 0.107715590 0.911956260 0.094321220 H9 H 0.266415780 1.419932180 0.172266390 H10 H 0.111309280 1.288145140 0.019085990 H11 H 0.093171090 0.832709450 0.014413720 H12 H 0.082259980 1.017453480 -0.110671920 H13 H -0.211106600 1.440755050 0.176817320 H14 H 0.507911630 1.379175710 0.309751300 H15 H -0.204992740 1.248463810 0.212107480 H16 H 0.496798730 1.188365770 0.341860990 H17 H 0.081342390 0.835294210 -0.068503080 O1 O 0.397560650 1.469614790 0.232612610 O2 O 0.096378430 1.213662480 -0.064873830 O3 O -0.111213860 1.513170050 0.138533100 #END data_TH1_02134 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,1/2+z 3 1/2-x,1/2+y,1/2+z 4 1/2+x,1/2-y,+z _cell_length_a 29.0844 _cell_length_b 11.6663 _cell_length_c 8.7664 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.625958900 0.219349330 0.202493910 C2 C 0.811396330 0.343855690 0.380524790 C3 C 0.563041440 0.554182830 0.197837740 C4 C 0.713657890 0.207816660 0.153618100 C5 C 0.758208670 0.239916820 0.200502780 C6 C 0.512517980 0.630809220 -0.052387620 C7 C 0.608100840 0.405559210 0.318029850 C8 C 0.542298780 0.670589840 0.204103630 C9 C 0.764581280 0.309461300 0.329984250 C10 C 0.557451970 0.483691120 0.068866890 C11 C 0.840045510 0.233165820 0.162304890 C12 C 0.725817290 0.346674530 0.412298910 C13 C 0.606701550 0.165078360 0.347643560 C14 C 0.577268420 0.373444960 0.064174760 C15 C 0.636805810 0.347964340 0.442217100 C16 C 0.682310000 0.315433460 0.366704040 C17 C 0.569565740 0.022094240 0.501430500 C18 C 0.676389510 0.245554560 0.236469910 C19 C 0.585499400 0.059828820 0.358065950 C20 C 0.602223390 0.335632420 0.187820750 C21 C 0.558544960 0.051910840 0.783859550 C22 C 0.588733220 0.513135050 0.322410160 C23 C 0.597011890 0.197940070 0.617773710 C24 C 0.612582740 0.234911280 0.477941790 C25 C 0.575206620 0.090797840 0.632074070 C26 C 0.532272230 -0.122230360 0.653285810 C27 C 0.516578390 0.702843420 0.068027280 C28 C 0.848555990 0.299802090 0.285632390 C29 C 0.536605830 -0.060408440 0.783267610 N1 N 0.532151550 0.524322250 -0.053553310 N2 N 0.796420950 0.203448770 0.119703350 N3 N 0.548089880 -0.083299740 0.515849970 H1 H 0.621411950 0.165438830 0.101998770 H2 H 0.528195480 0.473737980 -0.145717440 H3 H 0.709113370 0.154121790 0.053521500 H4 H 0.791780570 0.153699170 0.027087010 H5 H 0.731879860 0.400124290 0.511425540 H6 H 0.572748500 0.319716160 -0.035901980 H7 H 0.641345930 0.401800940 0.542553000 H8 H 0.580972980 0.006154220 0.257941090 H9 H 0.592398720 0.569479660 0.419980110 H10 H 0.600824380 0.248793690 0.720487940 H11 H 0.544089700 -0.132317980 0.422219740 H12 H 0.523730110 -0.093559390 0.890272370 H13 H 0.883466410 0.321832630 0.316403120 H14 H 0.500641860 0.786584480 0.065488020 H15 H 0.867200620 0.199638800 0.090474000 H16 H 0.493550800 0.653264260 -0.154437800 H17 H 0.516079440 -0.205818090 0.650612330 O1 O 0.546790950 0.733353500 0.315492060 O2 O 0.563125350 0.110574760 0.899099090 O3 O 0.817666700 0.404469120 0.493070500 #END data_TH1_02135 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 +z,+x,+y 3 +y,+z,+x 4 -x,-y,-z 5 -z,-x,-y 6 -y,-z,-x _cell_length_a 15.9697 _cell_length_b 15.9697 _cell_length_c 15.9697 _cell_angle_alpha 91.5038 _cell_angle_beta 91.5038 _cell_angle_gamma 91.5038 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.331047630 0.229611770 0.105542880 C2 C 0.239795950 0.260907810 -0.245926490 C3 C 0.457735290 0.468770510 0.152608500 C4 C 0.217329330 0.219839600 -0.013208550 C5 C 0.197589660 0.228125750 -0.099117010 C6 C 0.416997260 0.572707690 0.287630480 C7 C 0.434555260 0.339285440 0.072802260 C8 C 0.503998230 0.550359930 0.165057830 C9 C 0.259865920 0.251972940 -0.155199350 C10 C 0.394689620 0.444083970 0.207495000 C11 C 0.095419430 0.220436810 -0.212587640 C12 C 0.342321430 0.267496470 -0.124365010 C13 C 0.402941240 0.168434200 0.102919190 C14 C 0.351231530 0.366568370 0.195098080 C15 C 0.447301920 0.273781230 0.003186640 C16 C 0.361701490 0.259443820 -0.040537980 C17 C 0.480112660 0.046743850 0.138574020 C18 C 0.298571550 0.235446870 0.015112270 C19 C 0.409268880 0.096609090 0.148270840 C20 C 0.371382520 0.315245800 0.128387010 C21 C 0.618476310 0.017804920 0.072670260 C22 C 0.476907760 0.414962900 0.085001410 C23 C 0.535227750 0.143645090 0.037930860 C24 C 0.466130540 0.192392670 0.047318150 C25 C 0.543483370 0.069891190 0.083414490 C26 C 0.556362010 -0.075503420 0.175206840 C27 C 0.478239950 0.600181660 0.237219560 C28 C 0.152291910 0.243128620 -0.269794460 C29 C 0.619487930 -0.056820200 0.123264060 N1 N 0.375958260 0.497169840 0.273970250 N2 N 0.116496360 0.212909830 -0.129640170 N3 N 0.488412200 -0.025866800 0.183258170 H1 H 0.282313340 0.211099870 0.148450660 H2 H 0.330825610 0.479379190 0.313166010 H3 H 0.168804760 0.201404290 0.029552620 H4 H 0.072034750 0.195858500 -0.089398890 H5 H 0.388815680 0.285753610 -0.169140530 H6 H 0.302683630 0.348103120 0.237821260 H7 H 0.495960800 0.292271700 -0.039655450 H8 H 0.360717320 0.078190620 0.191009130 H9 H 0.525758870 0.435784990 0.043885080 H10 H 0.585091460 0.159740450 -0.004009370 H11 H 0.442993460 -0.042309330 0.222691920 H12 H 0.672430090 -0.097355420 0.118279330 H13 H 0.133665460 0.248543560 -0.334989290 H14 H 0.509541240 0.660266380 0.249678730 H15 H 0.030152250 0.206972570 -0.229139860 H16 H 0.397017720 0.608838050 0.341517070 H17 H 0.556017150 -0.130653750 0.213272190 O1 O 0.559153350 0.573018300 0.117883170 O2 O 0.674414080 0.036934940 0.024910500 O3 O 0.293203230 0.281661080 -0.295815910 #END data_TH1_02136 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 +z,+x,+y 3 +y,+z,+x 4 -x,-y,-z 5 -z,-x,-y 6 -y,-z,-x _cell_length_a 16.7889 _cell_length_b 16.7889 _cell_length_c 16.7889 _cell_angle_alpha 104.8126 _cell_angle_beta 104.8126 _cell_angle_gamma 104.8126 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.241886740 0.100365420 0.766489200 C2 C 0.298436470 0.420147400 1.042621700 C3 C 0.397467220 0.207599420 0.625444290 C4 C 0.285853170 0.186272820 0.932048280 C5 C 0.298912650 0.265124910 0.997306350 C6 C 0.521933630 0.139203010 0.582770440 C7 C 0.286282100 0.204068310 0.692988480 C8 C 0.448739560 0.247806820 0.576716720 C9 C 0.284883680 0.336668690 0.974380420 C10 C 0.411061840 0.136558620 0.649726370 C11 C 0.339027820 0.348976430 1.149843010 C12 C 0.257587600 0.328495290 0.885249110 C13 C 0.147854920 0.078158520 0.706851770 C14 C 0.362057150 0.098932640 0.695911940 C15 C 0.215512980 0.231638160 0.722385750 C16 C 0.244812250 0.251587360 0.821468630 C17 C -0.002279470 -0.011183550 0.622314680 C18 C 0.259127430 0.180235230 0.845380600 C19 C 0.081226580 -0.001444760 0.677289080 C20 C 0.300576820 0.132745480 0.716975240 C21 C -0.105254970 0.049797510 0.539996540 C22 C 0.334169640 0.240706220 0.647909090 C23 C 0.051930340 0.139829310 0.629204970 C24 C 0.133476100 0.149453030 0.682861440 C25 C -0.017472520 0.059289570 0.597934900 C26 C -0.152384730 -0.101830100 0.538038070 C27 C 0.512098920 0.207552330 0.557479310 C28 C 0.326712290 0.420177600 1.132257110 C29 C -0.171361090 -0.036744000 0.512150210 N1 N 0.473400920 0.104121210 0.627529950 N2 N 0.325793390 0.273368940 1.085075610 N3 N -0.070702210 -0.090367910 0.591433400 H1 H 0.252946510 0.045337970 0.784977700 H2 H 0.483018960 0.053285280 0.644969160 H3 H 0.296864680 0.131446430 0.950435880 H4 H 0.335797090 0.222096090 1.101330430 H5 H 0.247363700 0.384758750 0.869757950 H6 H 0.373051270 0.044120550 0.714341730 H7 H 0.204476890 0.286585090 0.703926100 H8 H 0.092266400 -0.056244850 0.695712600 H9 H 0.325270410 0.295429070 0.628266050 H10 H 0.038115670 0.192797760 0.609241220 H11 H -0.059683460 -0.140705800 0.608960040 H12 H -0.236637190 -0.047860220 0.469860430 H13 H 0.337736520 0.479055680 1.184959060 H14 H 0.551498930 0.233856520 0.522143960 H15 H 0.360003130 0.347767930 1.216000860 H16 H 0.568652840 0.108449550 0.569071790 H17 H -0.200626970 -0.166533570 0.518026330 O1 O 0.437868430 0.309792180 0.554978870 O2 O -0.119807670 0.110449990 0.517979220 O3 O 0.286580220 0.483274630 1.023963540 #END data_TH1_02137 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,+y,1/2-z 4 1/2-x,1/2-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,-y,1/2+z 8 1/2+x,1/2+y,1/2-z _cell_length_a 18.2501 _cell_length_b 24.477 _cell_length_c 13.6147 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.334543560 0.718582780 0.567028910 C2 C 0.584246660 0.836584000 0.410795220 C3 C 0.343443850 0.573908040 0.386475350 C4 C 0.455972030 0.770632690 0.597625830 C5 C 0.515862420 0.799094770 0.556855320 C6 C 0.339870480 0.469665170 0.468779040 C7 C 0.342160210 0.671853200 0.408009110 C8 C 0.346699500 0.525853970 0.319792700 C9 C 0.521347280 0.806636110 0.454631450 C10 C 0.338651800 0.567269370 0.488963460 C11 C 0.629012740 0.847847370 0.579539450 C12 C 0.466149680 0.785346200 0.393443950 C13 C 0.269536210 0.750040400 0.524624320 C14 C 0.335585170 0.613129220 0.551500640 C15 C 0.343398390 0.731960580 0.377846790 C16 C 0.407658860 0.757554400 0.433105860 C17 C 0.155104480 0.798462160 0.526364890 C18 C 0.402809820 0.750270350 0.535886080 C19 C 0.210881050 0.770205800 0.576911400 C20 C 0.337350910 0.664616900 0.510803080 C21 C 0.100705760 0.835726760 0.369926720 C22 C 0.345144900 0.627045980 0.347085010 C23 C 0.219822490 0.784916070 0.372627260 C24 C 0.274309690 0.757324770 0.421837370 C25 C 0.159191960 0.805998790 0.424023100 C26 C 0.040425030 0.846822690 0.529795880 C27 C 0.344508960 0.473199570 0.369693640 C28 C 0.637581790 0.856517800 0.481958500 C29 C 0.041010120 0.855474800 0.431539460 N1 N 0.336990500 0.514925510 0.527513520 N2 N 0.570275000 0.820081070 0.616883720 N3 N 0.095368450 0.819250390 0.576747190 H1 H 0.330833580 0.712972740 0.646332950 H2 H 0.333559310 0.510270830 0.600867480 H3 H 0.452256590 0.765034050 0.676614360 H4 H 0.566241380 0.814634370 0.690005960 H5 H 0.471975610 0.791836160 0.315071400 H6 H 0.331889700 0.607560960 0.630497850 H7 H 0.347106130 0.737558440 0.298662110 H8 H 0.207199950 0.764607540 0.655902900 H9 H 0.348848010 0.630775600 0.267902970 H10 H 0.221346250 0.791397550 0.293890800 H11 H 0.092555760 0.813809650 0.649973550 H12 H -0.003287320 0.877440560 0.396534760 H13 H 0.684671650 0.878641850 0.454677650 H14 H 0.346701680 0.436623170 0.325219730 H15 H 0.668045720 0.862349760 0.633505660 H16 H 0.338180470 0.430918940 0.507148870 H17 H -0.003443300 0.861183530 0.576756070 O1 O 0.350908180 0.530791480 0.230248850 O2 O 0.103256970 0.842706650 0.280710450 O3 O 0.590028920 0.843570520 0.321852110 #END data_TH1_02138 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,-z _cell_length_a 10.6352 _cell_length_b 13.7225 _cell_length_c 10.386 _cell_angle_alpha 90.0 _cell_angle_beta 85.8225 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.578594730 0.799383520 0.992486420 C2 C 0.381172090 0.610233010 1.464040520 C3 C 0.231630700 0.850422480 0.812437040 C4 C 0.567030980 0.788684180 1.242032270 C5 C 0.517059840 0.740807620 1.354501270 C6 C 0.172066090 1.033753400 0.718592760 C7 C 0.376232130 0.746386450 0.917327410 C8 C 0.110382260 0.862740240 0.751474190 C9 C 0.434453670 0.661296860 1.346108920 C10 C 0.315021050 0.929200340 0.822903560 C11 C 0.501615810 0.726442630 1.585886500 C12 C 0.402254770 0.630095100 1.223701640 C13 C 0.638249050 0.714873160 0.914178240 C14 C 0.429756030 0.916682670 0.880879140 C15 C 0.426091720 0.652607290 0.974346880 C16 C 0.450931300 0.676737180 1.113828580 C17 C 0.799783700 0.628167240 0.787585700 C18 C 0.533796610 0.756488540 1.123607510 C19 C 0.759111100 0.712155330 0.856885380 C20 C 0.459136080 0.826099640 0.927220790 C21 C 0.760107710 0.459266560 0.704166990 C22 C 0.264292700 0.758738540 0.860707610 C23 C 0.595304260 0.553183130 0.836611530 C24 C 0.555443250 0.635097420 0.904280930 C25 C 0.718269950 0.548223010 0.776995180 C26 C 0.962900180 0.542659070 0.660954620 C27 C 0.087757380 0.961091080 0.705488720 C28 C 0.421779600 0.649607930 1.584566940 C29 C 0.889314860 0.463336270 0.647083940 N1 N 0.282619370 1.019341170 0.775315670 N2 N 0.548552400 0.771363820 1.475097010 N3 N 0.920737800 0.623081000 0.728804370 H1 H 0.642518740 0.860914320 1.000091190 H2 H 0.342429270 1.075607170 0.782905280 H3 H 0.630704080 0.849978290 1.249564090 H4 H 0.607669660 0.828274370 1.480875130 H5 H 0.338435750 0.568690320 1.220513550 H6 H 0.493458200 0.977951140 0.888475520 H7 H 0.362256300 0.591174450 0.966754900 H8 H 0.822757750 0.773459820 0.864471530 H9 H 0.198078050 0.699572900 0.851169780 H10 H 0.534855350 0.490436010 0.826661730 H11 H 0.978903910 0.680368770 0.736505320 H12 H 0.925410180 0.400817590 0.592795800 H13 H 0.386252740 0.615625740 1.673887930 H14 H 0.001092480 0.974803680 0.660163680 H15 H 0.532839020 0.756687110 1.674459680 H16 H 0.156896930 1.107263990 0.685031860 H17 H 1.059098040 0.547014860 0.619256080 O1 O 0.036403830 0.794964190 0.741467940 O2 O 0.690440180 0.388820020 0.693792290 O3 O 0.308973720 0.540794190 1.458744280 #END data_TH1_02139 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,1/2-z 3 -x,1/2+y,-z 4 1/2-x,-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,1/2+z 7 +x,1/2-y,+z 8 1/2+x,+y,1/2-z _cell_length_a 13.1991 _cell_length_b 42.4651 _cell_length_c 12.6023 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.177585840 0.402618820 0.373745240 C2 C 0.002259730 0.518679330 0.215279310 C3 C 0.075313910 0.338227530 0.131629510 C4 C 0.199979640 0.461166070 0.321169780 C5 C 0.154599040 0.488935400 0.282398070 C6 C 0.209176670 0.297473650 0.029597760 C7 C 0.046149210 0.379147690 0.261199250 C8 C 0.034783270 0.316656740 0.048938640 C9 C 0.050950500 0.489532920 0.256226580 C10 C 0.178868270 0.338217680 0.158281350 C11 C 0.169600910 0.543359320 0.232017680 C12 C -0.006990110 0.461985800 0.269268770 C13 C 0.109592180 0.394709230 0.468150290 C14 C 0.216470890 0.358770910 0.236832990 C15 C -0.014138500 0.403103460 0.325938060 C16 C 0.037173910 0.434861230 0.307095340 C17 C 0.068666950 0.381004860 0.647982740 C18 C 0.141337530 0.434580000 0.333088230 C19 C 0.141597870 0.387841650 0.569543570 C20 C 0.150308100 0.378898450 0.287214290 C21 C -0.112915080 0.374011040 0.705277890 C22 C 0.009582770 0.359069990 0.184514520 C23 C -0.065663600 0.388291160 0.518894640 C24 C 0.005409990 0.394968020 0.442234450 C25 C -0.035313120 0.381183390 0.623224570 C26 C 0.029398680 0.367270480 0.828490340 C27 C 0.110538290 0.296294450 0.000234570 C28 C 0.070425890 0.545520570 0.205399610 C29 C -0.071676580 0.367041310 0.809957490 N1 N 0.243371610 0.317680720 0.106098250 N2 N 0.211431630 0.516078720 0.269455970 N3 N 0.098309840 0.373998450 0.750719540 H1 H 0.257956950 0.402415350 0.393781080 H2 H 0.317438930 0.317713230 0.125295750 H3 H 0.280033430 0.460952930 0.341133360 H4 H 0.285582550 0.515597210 0.288226390 H5 H -0.086564990 0.463214410 0.248399410 H6 H 0.296520810 0.358576550 0.256816130 H7 H -0.094386210 0.403306080 0.305924260 H8 H 0.221659750 0.387638910 0.589472750 H9 H -0.069706200 0.358500220 0.162180270 H10 H -0.146263050 0.388232270 0.502383730 H11 H 0.172750560 0.373883820 0.768257730 H12 H -0.124294990 0.361623190 0.873162590 H13 H 0.039576840 0.567442640 0.175992270 H14 H 0.085828280 0.280045650 -0.060574280 H15 H 0.221388570 0.563043670 0.225230940 H16 H 0.266533740 0.282533540 -0.005678540 H17 H 0.061437990 0.362154250 0.905719010 O1 O -0.055246930 0.316315710 0.024556130 O2 O -0.203927200 0.374037260 0.685258020 O3 O -0.087983170 0.519672590 0.191986410 #END data_TH1_02140 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 1/2-x,1/2+y,-z 4 -x,-y,+z _cell_length_a 11.3427 _cell_length_b 26.63 _cell_length_c 11.5913 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.106696980 0.897991310 0.637735800 C2 C -0.126672250 0.926836440 0.197520970 C3 C 0.264689030 1.044184930 0.680105590 C4 C -0.082857480 0.892032860 0.513921250 C5 C -0.136474540 0.899573490 0.405550510 C6 C 0.236765000 1.098993080 0.883160000 C7 C 0.224930730 0.969170390 0.569619310 C8 C 0.321666320 1.094335060 0.688737970 C9 C -0.071086230 0.918729700 0.312204470 C10 C 0.197994950 1.024543020 0.772022800 C11 C -0.308936700 0.895142850 0.285294850 C12 C 0.048825020 0.930301360 0.328439210 C13 C 0.211510300 0.864709540 0.606063580 C14 C 0.144368340 0.976941100 0.762898020 C15 C 0.229500370 0.933450280 0.466590320 C16 C 0.101301070 0.922968060 0.434148910 C17 C 0.342312330 0.794030460 0.619099180 C18 C 0.034636260 0.903703120 0.527176200 C19 C 0.242418930 0.820327160 0.658997760 C20 C 0.158193100 0.949880760 0.662568790 C21 C 0.515071390 0.785378930 0.483761910 C22 C 0.277211900 1.015636420 0.578681030 C23 C 0.375740760 0.858234260 0.474250640 C24 C 0.278275510 0.883952110 0.513080170 C25 C 0.409555640 0.812779390 0.526583360 C26 C 0.472215050 0.722940250 0.633698260 C27 C 0.301995350 1.120039930 0.798064240 C28 C -0.251122410 0.913422380 0.192077300 C29 C 0.540627070 0.738887240 0.545211890 N1 N 0.185824010 1.052725550 0.871725650 N2 N -0.254470220 0.888231450 0.389321950 N3 N 0.375809550 0.749291360 0.670438640 H1 H 0.055216640 0.883129230 0.709480510 H2 H 0.138065240 1.038597790 0.937387910 H3 H -0.134104540 0.877231370 0.585408070 H4 H -0.301090250 0.874531530 0.456234460 H5 H 0.096719850 0.944990010 0.254883670 H6 H 0.093081720 0.962122270 0.834338820 H7 H 0.280899970 0.948293690 0.394956270 H8 H 0.191126150 0.805535480 0.730463890 H9 H 0.329106190 1.031809330 0.509496550 H10 H 0.429345730 0.871665010 0.403242740 H11 H 0.327567470 0.735945710 0.736624150 H12 H 0.616350980 0.717194250 0.518162420 H13 H -0.296684400 0.918466990 0.110934240 H14 H 0.341158370 1.156720510 0.809730650 H15 H -0.401363030 0.884966250 0.282897160 H16 H 0.221189470 1.117515630 0.964949140 H17 H 0.489811370 0.688507280 0.680369030 O1 O 0.380135910 1.112117870 0.609544340 O2 O 0.574863470 0.801114770 0.403238750 O3 O -0.071168610 0.943516830 0.115084020 #END data_TH1_02141 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 +z,+x,+y 3 +y,+z,+x 4 -x,-y,-z 5 -z,-x,-y 6 -y,-z,-x _cell_length_a 20.3875 _cell_length_b 20.3875 _cell_length_c 20.3875 _cell_angle_alpha 115.7394 _cell_angle_beta 115.7394 _cell_angle_gamma 115.7394 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.464820760 0.246514590 0.713457930 C2 C 0.522222850 0.584581610 0.983618680 C3 C 0.174700660 0.056093080 0.378767970 C4 C 0.595998120 0.457973000 0.883460370 C5 C 0.606565790 0.537596580 0.947052820 C6 C 0.174808590 0.008340040 0.228316760 C7 C 0.271955440 0.142607590 0.562353560 C8 C 0.071719920 -0.010003070 0.264725390 C9 C 0.512106160 0.501402920 0.917191170 C10 C 0.270470200 0.094017420 0.410719350 C11 C 0.723122890 0.732034020 1.103281610 C12 C 0.406669300 0.384406900 0.822785600 C13 C 0.414507670 0.167900180 0.716402510 C14 C 0.367659260 0.156617390 0.519078600 C15 C 0.288918830 0.177414450 0.656485960 C16 C 0.396195510 0.306573090 0.760618020 C17 C 0.397520580 0.060759340 0.743692490 C18 C 0.491729380 0.344052520 0.791521520 C19 C 0.453979760 0.134022650 0.745307050 C20 C 0.367559890 0.180182410 0.593369130 C21 C 0.242021710 -0.054553590 0.711028310 C22 C 0.177170520 0.081515200 0.456555680 C23 C 0.263936010 0.058822790 0.683934530 C24 C 0.318930030 0.130321090 0.685457070 C25 C 0.302249680 0.022717000 0.713039250 C26 C 0.382067510 -0.045933490 0.771507390 C27 C 0.079978290 -0.030608580 0.192290290 C28 C 0.635741240 0.702918710 1.079139950 C29 C 0.290055430 -0.085605490 0.742857130 N1 N 0.267790680 0.068872400 0.333987910 N2 N 0.710211360 0.652789010 1.039983860 N3 N 0.435024610 0.025076540 0.772282040 H1 H 0.538557110 0.275481730 0.737337440 H2 H 0.336410580 0.096091190 0.357028330 H3 H 0.669422640 0.486790330 0.907214850 H4 H 0.777684730 0.678496280 1.061193590 H5 H 0.335599160 0.359294730 0.802000090 H6 H 0.441126000 0.185488590 0.542901550 H7 H 0.215292230 0.148492240 0.632637490 H8 H 0.527424500 0.162885670 0.769081500 H9 H 0.102091130 0.051104510 0.429376930 H10 H 0.190371930 0.028023290 0.660722070 H11 H 0.503209350 0.052401060 0.794187240 H12 H 0.250025710 -0.141694760 0.743048780 H13 H 0.648665400 0.767620410 1.130843380 H14 H 0.007784890 -0.078259370 0.108174440 H15 H 0.808034350 0.819477640 1.173886610 H16 H 0.182509850 -0.006128590 0.175718970 H17 H 0.418944480 -0.068062600 0.795387750 O1 O -0.012614170 -0.043794770 0.235283640 O2 O 0.158789400 -0.088686530 0.684507980 O3 O 0.440863650 0.554720160 0.958921460 #END data_TH1_02142 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,1/2+z 3 1/2-x,1/2+y,1/2+z 4 1/2+x,1/2-y,+z _cell_length_a 26.1991 _cell_length_b 10.7553 _cell_length_c 11.4855 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.549292740 0.574817690 0.049227130 C2 C 0.439363340 0.889264700 0.373849880 C3 C 0.608629910 0.300421320 0.287392980 C4 C 0.465795860 0.687973880 0.107054400 C5 C 0.440359870 0.764611900 0.188012110 C6 C 0.596344760 0.046696810 0.246567030 C7 C 0.594549440 0.512745290 0.226877960 C8 C 0.630087360 0.211049050 0.373198440 C9 C 0.465790970 0.808385770 0.287871750 C10 C 0.582643210 0.258617780 0.187537770 C11 C 0.364201220 0.872137470 0.247382580 C12 C 0.517072080 0.774595830 0.305962120 C13 C 0.596200430 0.653094270 0.019749760 C14 C 0.562457330 0.344198910 0.106741040 C15 C 0.597156800 0.654483810 0.233113010 C16 C 0.541957840 0.699801000 0.227043630 C17 C 0.657517810 0.755420590 -0.102599690 C18 C 0.515977460 0.656481990 0.127113130 C19 C 0.613327890 0.681735950 -0.090382070 C20 C 0.568537970 0.469530720 0.126950660 C21 C 0.730431420 0.876924630 -0.015666430 C22 C 0.614227800 0.429081520 0.305639640 C23 C 0.665347700 0.768323430 0.107528090 C24 C 0.622226340 0.696412470 0.119619530 C25 C 0.683790200 0.799153850 -0.003864990 C26 C 0.718499720 0.857157510 -0.226764880 C27 C 0.621720360 0.080693570 0.344252420 C28 C 0.386421880 0.917344470 0.345082180 C29 C 0.745526900 0.902151690 -0.135494460 N1 N 0.577192740 0.131946690 0.169817690 N2 N 0.389890850 0.797995090 0.170456240 N3 N 0.675759840 0.785899840 -0.212111240 H1 H 0.529227490 0.541417450 -0.027854230 H2 H 0.558585480 0.102242020 0.098308660 H3 H 0.445823090 0.654681330 0.030266100 H4 H 0.371767880 0.766561790 0.098948040 H5 H 0.535570720 0.809803380 0.383680080 H6 H 0.542467860 0.310972550 0.029950120 H7 H 0.617190230 0.687825650 0.310082780 H8 H 0.593334390 0.648444960 -0.167142890 H9 H 0.634428290 0.458263970 0.383341660 H10 H 0.686436190 0.803419350 0.181781050 H11 H 0.656901350 0.754505900 -0.282638310 H12 H 0.779193030 0.958269000 -0.149935150 H13 H 0.365077660 0.975785730 0.404260100 H14 H 0.636419150 0.011011640 0.403289550 H15 H 0.324924060 0.892002540 0.224555680 H16 H 0.589760620 -0.049661590 0.223616360 H17 H 0.729124420 0.874918790 -0.316375750 O1 O 0.652855560 0.245653520 0.460802520 O2 O 0.753882660 0.915917040 0.069345330 O3 O 0.460869550 0.928341570 0.461463970 #END data_TH1_02143 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,+z 3 1/4-x,1/4+y,1/4+z 4 1/4+x,1/4-y,1/4+z 5 +x,1/2+y,1/2+z 6 -x,1/2-y,1/2+z 7 1/4-x,3/4+y,3/4+z 8 1/4+x,3/4-y,3/4+z 9 1/2+x,+y,1/2+z 10 1/2-x,-y,1/2+z 11 3/4-x,1/4+y,3/4+z 12 3/4+x,1/4-y,3/4+z 13 1/2+x,1/2+y,+z 14 1/2-x,1/2-y,+z 15 3/4-x,3/4+y,1/4+z 16 3/4+x,3/4-y,1/4+z _cell_length_a 49.1963 _cell_length_b 12.5555 _cell_length_c 21.7245 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.825941960 0.490249540 0.533676630 C2 C 0.861158660 0.050636630 0.514888120 C3 C 0.796245320 0.538819400 0.348961250 C4 C 0.825277670 0.297890370 0.576699060 C5 C 0.834272920 0.191791070 0.570575180 C6 C 0.744765440 0.623351020 0.326900180 C7 C 0.830611640 0.482442170 0.421371500 C8 C 0.787334180 0.553408700 0.284099910 C9 C 0.851539800 0.162274150 0.521814540 C10 C 0.779192550 0.566872050 0.398392130 C11 C 0.834611140 0.011399960 0.607787520 C12 C 0.859735660 0.240208810 0.479121020 C13 C 0.852785130 0.551409640 0.534126050 C14 C 0.787854190 0.552707680 0.459716940 C15 C 0.857847120 0.437746310 0.443133440 C16 C 0.850975630 0.343799050 0.485023880 C17 C 0.886091410 0.676396430 0.570347890 C18 C 0.833640900 0.372385500 0.534206510 C19 C 0.860483110 0.627118750 0.576546510 C20 C 0.813287870 0.510946930 0.470589340 C21 C 0.930609980 0.700181830 0.514577290 C22 C 0.822124090 0.496327190 0.361547300 C23 C 0.895117910 0.571098830 0.478968180 C24 C 0.870130950 0.522924360 0.484943480 C25 C 0.903558120 0.648758050 0.521585080 C26 C 0.919157070 0.802044270 0.607422660 C27 C 0.760150700 0.598040890 0.277309990 C28 C 0.851216040 -0.022226070 0.562011960 C29 C 0.936907220 0.779145690 0.561639020 N1 N 0.753735830 0.608667190 0.385862510 N2 N 0.826236010 0.114916340 0.612510580 N3 N 0.894451140 0.752856210 0.612213470 H1 H 0.812566450 0.512257330 0.571630380 H2 H 0.741567750 0.628686170 0.421302240 H3 H 0.811953870 0.319844940 0.614495910 H4 H 0.813879340 0.136212710 0.647362050 H5 H 0.873030380 0.214933620 0.442107430 H6 H 0.774538050 0.574617470 0.497536380 H7 H 0.871200640 0.415769440 0.405234320 H8 H 0.847154480 0.649026980 0.614343610 H9 H 0.834764830 0.475535230 0.322483540 H10 H 0.909030270 0.551603290 0.441951150 H11 H 0.881920410 0.772510280 0.647068570 H12 H 0.956304080 0.819452240 0.559095140 H13 H 0.857485470 -0.104678620 0.559524450 H14 H 0.752476960 0.610596960 0.231224040 H15 H 0.827023080 -0.041550370 0.643202980 H16 H 0.724528640 0.656579490 0.322766180 H17 H 0.923478120 0.860452790 0.642788600 O1 O 0.801901040 0.529413490 0.240372670 O2 O 0.946126370 0.677202510 0.472369240 O3 O 0.876211310 0.023316480 0.472682760 #END data_TH1_02144 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,1/2+z 3 1/2-x,1/2+y,1/2+z 4 1/2+x,1/2-y,+z _cell_length_a 25.9636 _cell_length_b 10.5758 _cell_length_c 12.5632 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.566272410 0.399379050 0.064338060 C2 C 0.614630170 0.818569340 0.344669560 C3 C 0.466764730 0.183190720 0.270474620 C4 C 0.571537300 0.641066770 0.095737600 C5 C 0.583696340 0.740431420 0.166222270 C6 C 0.370341470 0.099969480 0.202554190 C7 C 0.545852050 0.295164160 0.233545460 C8 C 0.434498790 0.109067750 0.345773440 C9 C 0.601681930 0.714568370 0.269642770 C10 C 0.449301660 0.211118680 0.167052610 C11 C 0.589566500 0.963530220 0.201224080 C12 C 0.607389180 0.587922690 0.301916500 C13 C 0.616199990 0.322952970 0.064365410 C14 C 0.480225600 0.281464870 0.096307150 C15 C 0.599439900 0.349044670 0.255079260 C16 C 0.595538780 0.490821910 0.233232810 C17 C 0.688400300 0.212185940 -0.010315690 C18 C 0.577516700 0.518095980 0.129586010 C19 C 0.642673270 0.282191600 -0.024198920 C20 C 0.527856780 0.322551810 0.129900590 C21 C 0.754962200 0.110526710 0.108049530 C22 C 0.515618120 0.226488750 0.302484210 C23 C 0.678882760 0.227237140 0.181372990 C24 C 0.634244420 0.295568580 0.167975480 C25 C 0.706789570 0.184274470 0.092421150 C26 C 0.760400120 0.101690490 -0.086806660 C27 C 0.384823030 0.069884930 0.302982290 C28 C 0.607024210 0.945179030 0.301636070 C29 C 0.780171550 0.071643730 0.009699680 N1 N 0.401206910 0.168385270 0.135779220 N2 N 0.578107030 0.865157020 0.134694270 N3 N 0.715942280 0.169770540 -0.097704430 H1 H 0.552366480 0.420479380 -0.015618110 H2 H 0.388789000 0.188476030 0.061741390 H3 H 0.557683290 0.662042560 0.016089590 H4 H 0.565229080 0.883443810 0.060660780 H5 H 0.621312690 0.571167640 0.382028740 H6 H 0.466390130 0.302505280 0.016657380 H7 H 0.613320860 0.327976880 0.334917560 H8 H 0.628809540 0.303218060 -0.103830240 H9 H 0.527945140 0.203412550 0.382600110 H10 H 0.694054150 0.204181470 0.259380380 H11 H 0.702713060 0.189849550 -0.171141970 H12 H 0.815426080 0.017636450 0.015699130 H13 H 0.615753460 1.024984930 0.352356430 H14 H 0.359529730 0.015626110 0.353900380 H15 H 0.583684100 1.056867260 0.167872380 H16 H 0.333595190 0.071699210 0.169384430 H17 H 0.778581550 0.073642310 -0.160727540 O1 O 0.449032150 0.083773420 0.436276390 O2 O 0.771618220 0.085189270 0.196967770 O3 O 0.630349250 0.797964060 0.435168690 #END data_TH1_02145 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,+y,1/2-z 4 1/2-x,1/2-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,-y,1/2+z 8 1/2+x,1/2+y,1/2-z _cell_length_a 20.2623 _cell_length_b 13.1569 _cell_length_c 18.7276 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.976156030 0.144575380 0.993383590 C2 C 0.792760210 0.346921100 1.183956260 C3 C 1.154907400 0.305809650 1.046533560 C4 C 0.885557170 0.132456270 1.090564590 C5 C 0.841620100 0.184407820 1.136135010 C6 C 1.270849770 0.202725850 1.080799460 C7 C 1.039984820 0.300608110 1.012468550 C8 C 1.214689980 0.366290740 1.064299610 C9 C 0.838896950 0.291303550 1.136140990 C10 C 1.156404230 0.198858000 1.046877740 C11 C 0.757322010 0.179150510 1.226458260 C12 C 0.880703000 0.345843010 1.089964500 C13 C 0.957661540 0.188151840 0.920470370 C14 C 1.099420640 0.142273810 1.029933080 C15 C 0.972086880 0.342193080 0.992373770 C16 C 0.923618450 0.295266660 1.045453310 C17 C 0.927724920 0.185100800 0.796419990 C18 C 0.925856660 0.187897450 1.045971380 C19 C 0.944051500 0.132927490 0.859768710 C20 C 1.042157450 0.193236460 1.013008030 C21 C 0.908181410 0.347849090 0.728623320 C22 C 1.095650440 0.355709870 1.029017880 C23 C 0.939493480 0.346314120 0.858004940 C24 C 0.955440860 0.295521600 0.919880980 C25 C 0.925337860 0.291998640 0.795110880 C26 C 0.897795820 0.180279880 0.672200250 C27 C 1.272748540 0.305625040 1.081455340 C28 C 0.752245780 0.281729600 1.229095900 C29 C 0.894630250 0.282874250 0.667321070 N1 N 1.214790320 0.149963470 1.064138790 N2 N 0.800430160 0.130940960 1.181647770 N3 N 0.913777120 0.131852060 0.734441720 H1 H 0.977863840 0.061734990 0.993809430 H2 H 1.215749600 0.073431550 1.064350830 H3 H 0.887275500 0.049941840 1.090973440 H4 H 0.802464170 0.054458430 1.181557700 H5 H 0.877419470 0.428057910 1.091251360 H6 H 1.101098520 0.059757420 1.030350580 H7 H 0.970385190 0.424908430 0.991952980 H8 H 0.945761280 0.050412980 0.860209800 H9 H 1.096118040 0.438096880 1.029229930 H10 H 0.937237890 0.428537420 0.855240900 H11 H 0.915515230 0.055366890 0.735500080 H12 H 0.881848670 0.318942690 0.617301590 H13 H 0.717654400 0.317622130 1.265133780 H14 H 1.317869660 0.345176590 1.094868230 H15 H 0.727637050 0.129486330 1.259570340 H16 H 1.313472970 0.156381340 1.093391860 H17 H 0.887893080 0.130774980 0.627245330 O1 O 1.214378450 0.459586070 1.064313650 O2 O 0.905858220 0.441022730 0.726390880 O3 O 0.789664720 0.440088610 1.184766050 #END data_TH1_02146 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 15.4073 _cell_length_b 21.0142 _cell_length_c 33.555 _cell_angle_alpha 90.0 _cell_angle_beta 141.4026 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.197615070 0.885544070 0.293993400 C2 C 0.582563870 1.079593610 0.486398540 C3 C 0.464783480 0.720853750 0.395628300 C4 C 0.252269780 0.979488490 0.361050310 C5 C 0.348701760 1.026037960 0.408020090 C6 C 0.382088340 0.610049150 0.404999810 C7 C 0.414392070 0.828624990 0.357103600 C8 C 0.562205880 0.665898360 0.431392170 C9 C 0.480022860 1.030696030 0.436817480 C10 C 0.333524030 0.717398250 0.366992800 C11 C 0.406886560 1.113556610 0.471968020 C12 C 0.513978060 0.988183090 0.418093970 C13 C 0.187537420 0.898769200 0.245703210 C14 C 0.241966340 0.769800220 0.333184260 C15 C 0.439658670 0.893153260 0.346493150 C16 C 0.419994020 0.942719140 0.372261440 C17 C 0.075509990 0.918326670 0.142716760 C18 C 0.288465390 0.938556390 0.343715150 C19 C 0.066668570 0.906314990 0.180808110 C20 C 0.282869650 0.824526750 0.328568280 C21 C 0.216395080 0.935212870 0.130803200 C22 C 0.503615300 0.777431430 0.390080290 C23 C 0.327438140 0.914639430 0.236942420 C24 C 0.319009150 0.902909860 0.274193870 C25 C 0.205773170 0.922565090 0.170487190 C26 C -0.038839070 0.937830590 0.039114400 C27 C 0.509649930 0.610239520 0.433626380 C28 C 0.534787910 1.120586130 0.501506900 C29 C 0.083018090 0.942471590 0.062783400 N1 N 0.295600720 0.661657450 0.372535460 N2 N 0.315592220 1.067930740 0.426554130 N3 N -0.044043380 0.926140540 0.077304240 H1 H 0.096153940 0.882352560 0.271987960 H2 H 0.201631010 0.659289650 0.352007620 H3 H 0.151197330 0.976291830 0.339120620 H4 H 0.221572970 1.064509390 0.405888340 H5 H 0.615897820 0.993002240 0.441171160 H6 H 0.140893330 0.766643020 0.311257550 H7 H 0.540970820 0.896336860 0.368469230 H8 H -0.034378040 0.903128930 0.158903570 H9 H 0.605344660 0.778571850 0.412659580 H10 H 0.426100550 0.918173050 0.256856160 H11 H -0.137140090 0.923087940 0.057534830 H12 H 0.083698060 0.951752540 0.031324110 H13 H 0.604673310 1.157150390 0.537254950 H14 H 0.575672770 0.568645570 0.458967050 H15 H 0.369574760 1.143558400 0.482553210 H16 H 0.341276580 0.569152980 0.406147480 H17 H -0.138931320 0.943084800 -0.011267890 O1 O 0.677102160 0.667980920 0.456708060 O2 O 0.328984520 0.939059760 0.154111270 O3 O 0.697599740 1.084406260 0.512082410 #END data_TH1_02147 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 +z,+x,+y 3 +y,+z,+x 4 -x,-y,-z 5 -z,-x,-y 6 -y,-z,-x _cell_length_a 21.3662 _cell_length_b 21.3662 _cell_length_c 21.3662 _cell_angle_alpha 117.2998 _cell_angle_beta 117.2998 _cell_angle_gamma 117.2998 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.019120860 0.286220220 0.956501130 C2 C 0.277450290 0.757022480 1.197738660 C3 C 0.348399360 0.420339630 1.163331380 C4 C 0.072382040 0.463980740 1.075466270 C5 C 0.136587600 0.578486290 1.133281590 C6 C 0.416152640 0.395958880 1.286743700 C7 C 0.205849320 0.386929160 1.035462640 C8 C 0.463107010 0.468684540 1.232815120 C9 C 0.209334430 0.636276380 1.137040650 C10 C 0.275116510 0.363391790 1.159474650 C11 C 0.190225960 0.746935540 1.244097730 C12 C 0.217220320 0.578179230 1.082223670 C13 C -0.065797340 0.191300760 0.818447800 C14 C 0.166511590 0.317862390 1.093278880 C15 C 0.152969590 0.391118020 0.962202200 C16 C 0.154624350 0.466424940 1.025760350 C17 C -0.263146670 -0.011811500 0.580609370 C18 C 0.081881620 0.409374390 1.022624560 C19 C -0.199192370 0.062944790 0.699989260 C20 C 0.133082010 0.329928460 1.032326440 C21 C -0.258320000 -0.034179190 0.456977880 C22 C 0.311815890 0.431306930 1.100112670 C23 C -0.055724140 0.175119640 0.704854060 C24 C 0.006861340 0.248227730 0.821467250 C25 C -0.191945470 0.043692500 0.582230520 C26 C -0.461964200 -0.216156300 0.342386320 C27 C 0.490690720 0.451634340 1.294157020 C28 C 0.261700070 0.807383800 1.250937730 C29 C -0.399330640 -0.168770730 0.337000610 N1 N 0.311357040 0.352735950 1.221782830 N2 N 0.129029520 0.635899190 1.187333970 N3 N -0.397189780 -0.141177840 0.459786130 H1 H -0.036982770 0.242251340 0.954116960 H2 H 0.258780990 0.311953850 1.218896940 H3 H 0.016491830 0.420155160 1.073074380 H4 H 0.076930100 0.594387150 1.184542160 H5 H 0.273990720 0.625055860 1.086696150 H6 H 0.110599590 0.274059650 1.090878590 H7 H 0.208997450 0.435027120 0.964592690 H8 H -0.255044970 0.019175310 0.697649570 H9 H 0.370221550 0.475601550 1.104877440 H10 H -0.003719310 0.214957110 0.702736950 H11 H -0.447941940 -0.180693370 0.458859840 H12 H -0.453333720 -0.230563990 0.242547540 H13 H 0.308960270 0.895125330 1.296490230 H14 H 0.572999320 0.484869850 1.346302480 H15 H 0.177408160 0.782884630 1.283049760 H16 H 0.435133200 0.382471510 1.331682970 H17 H -0.566645310 -0.315857320 0.254330700 O1 O 0.528261270 0.518658750 1.237318050 O2 O -0.197960900 0.012421440 0.456311870 O3 O 0.341388190 0.808909700 1.202021280 #END data_TH1_02148 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 16.013 _cell_length_b 20.6157 _cell_length_c 10.6466 _cell_angle_alpha 90.0 _cell_angle_beta 55.2758 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.242899850 0.340893670 0.119354670 C2 C -0.128998890 0.332822440 0.729738560 C3 C 0.419857520 0.471220680 0.197169470 C4 C 0.102796660 0.273371530 0.349322430 C5 C 0.012345310 0.273404870 0.497788300 C6 C 0.616532540 0.439929390 0.104624210 C7 C 0.267257740 0.442344030 0.214962300 C8 C 0.476457350 0.518470420 0.227681000 C9 C -0.033606100 0.332181150 0.573173630 C10 C 0.464048640 0.411904270 0.123247860 C11 C -0.120368450 0.213969880 0.715720100 C12 C 0.011995970 0.391087810 0.498298950 C13 C 0.213318220 0.382931800 0.032337230 C14 C 0.409680830 0.367464570 0.094877990 C15 C 0.159490310 0.450195700 0.256206430 C16 C 0.100278300 0.391148680 0.353399410 C17 C 0.195557680 0.411868290 -0.169824460 C18 C 0.145640150 0.331781700 0.278971260 C19 C 0.227262390 0.367439980 -0.104238010 C20 C 0.312524750 0.382947600 0.140617590 C21 C 0.116584240 0.518413490 -0.165097080 C22 C 0.320437170 0.485660060 0.242550620 C23 C 0.137091910 0.485629580 0.042449070 C24 C 0.167993880 0.442327930 0.106625900 C25 C 0.150319610 0.471181150 -0.097025940 C26 C 0.178536730 0.439874460 -0.373509690 C27 C 0.578509450 0.497753770 0.175119360 C28 C -0.168401190 0.268724130 0.794521500 C29 C 0.134565530 0.497694200 -0.309484340 N1 N 0.561899990 0.397828170 0.078725720 N2 N -0.032693750 0.215510900 0.571774180 N3 N 0.208486420 0.397784740 -0.307080330 H1 H 0.277867100 0.295074610 0.061990120 H2 H 0.593371770 0.355357910 0.025848090 H3 H 0.137653350 0.227743300 0.292143940 H4 H 0.000319710 0.173512700 0.517622520 H5 H -0.025248700 0.435493750 0.559418470 H6 H 0.444480000 0.321819400 0.037742510 H7 H 0.124579990 0.495945290 0.313489730 H8 H 0.262101130 0.321798480 -0.161352870 H9 H 0.288577350 0.531720000 0.299186890 H10 H 0.102033570 0.531687060 0.095606940 H11 H 0.240873890 0.355316730 -0.358971830 H12 H 0.111706500 0.529948400 -0.364871000 H13 H -0.237668390 0.265903060 0.908254000 H14 H 0.623630900 0.530011970 0.193967090 H15 H -0.148497340 0.165933170 0.761950870 H16 H 0.692166070 0.423712610 0.064790950 H17 H 0.192503560 0.423655320 -0.480693790 O1 O 0.439243090 0.570431230 0.292013920 O2 O 0.077016370 0.570387670 -0.103419900 O3 O -0.170209210 0.383556290 0.797395310 #END data_TH1_02149 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,1/2+y,1/2-z 4 1/2-x,-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,1/2-y,1/2+z 8 1/2+x,+y,1/2-z _cell_length_a 19.4924 _cell_length_b 16.0138 _cell_length_c 24.3259 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.187406260 0.808512940 0.953633140 C2 C 0.057405690 0.801818620 0.739233330 C3 C 0.088647030 1.025545240 1.022716580 C4 C 0.121517190 0.726077270 0.878781270 C5 C 0.090416480 0.726925150 0.826452110 C6 C 0.026916230 1.020704550 1.126032060 C7 C 0.151031240 0.955048790 0.950560990 C8 C 0.055559090 1.102731260 1.043976520 C9 C 0.090040390 0.800175000 0.794476230 C10 C 0.089026250 0.951420670 1.053806230 C11 C 0.029139990 0.654461050 0.755127280 C12 C 0.121179180 0.872772390 0.815451220 C13 C 0.259590830 0.839862920 0.940511250 C14 C 0.120563730 0.878597330 1.033243430 C15 C 0.187400910 0.944714790 0.895350840 C16 C 0.151555370 0.872061580 0.866516610 C17 C 0.382785990 0.840028750 0.940974070 C18 C 0.151579370 0.798083240 0.898206240 C19 C 0.320148400 0.802915680 0.956582680 C20 C 0.151052910 0.881023580 0.982202650 C21 C 0.449276530 0.953422420 0.892739710 C22 C 0.120228140 1.026066530 0.970697660 C23 C 0.320811610 0.949997250 0.893646430 C24 C 0.259628360 0.913864960 0.908845140 C25 C 0.383540990 0.913717790 0.909443600 C26 C 0.506154540 0.838986980 0.941968060 C27 C 0.024742940 1.093963120 1.098259760 C28 C 0.026993790 0.722744620 0.722316580 C29 C 0.510476110 0.909776590 0.911695110 N1 N 0.057903870 0.951097560 1.104983520 N2 N 0.059718230 0.655583340 0.805707810 N3 N 0.444598670 0.804472100 0.956464710 H1 H 0.187405620 0.751418630 0.978065790 H2 H 0.058236910 0.897991010 1.127159050 H3 H 0.121526150 0.669221150 0.903132180 H4 H 0.060044080 0.603242850 0.828659130 H5 H 0.120017230 0.928138240 0.789829820 H6 H 0.120575500 0.821712780 1.057565600 H7 H 0.187396490 1.001724410 0.870956790 H8 H 0.320129720 0.746048580 0.980922440 H9 H 0.119060000 1.084109440 0.947787380 H10 H 0.323135670 1.006712640 0.869391420 H11 H 0.443937440 0.751746010 0.979025640 H12 H 0.559957450 0.935554120 0.900889950 H13 H 0.002410770 0.719871800 0.682502250 H14 H -0.000171270 1.147942810 1.116021840 H15 H 0.006841180 0.595185510 0.743260650 H16 H 0.004313520 1.013000340 1.166392900 H17 H 0.551043940 0.805699800 0.956415410 O1 O 0.054670910 1.167966030 1.017490280 O2 O 0.451012650 1.017684250 0.865268140 O3 O 0.056523870 0.865066850 0.710735320 #END data_TH1_02150 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 32.5392 _cell_length_b 10.7353 _cell_length_c 18.7952 _cell_angle_alpha 90.0 _cell_angle_beta 117.2651 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.356431390 1.015505620 0.242844830 C2 C 0.358995950 1.190859980 -0.046947100 C3 C 0.428817870 0.667018610 0.274761360 C4 C 0.374247900 1.191463940 0.166778960 C5 C 0.374353410 1.230708620 0.095270900 C6 C 0.503433160 0.603960900 0.420619930 C7 C 0.369166920 0.813797870 0.194900510 C8 C 0.452145350 0.545315510 0.281486230 C9 C 0.359046420 1.150502830 0.028777420 C10 C 0.443855320 0.749101360 0.340299700 C11 C 0.390074920 1.389660170 0.020882750 C12 C 0.343594030 1.030292390 0.034577360 C13 C 0.306224430 0.974921990 0.212984300 C14 C 0.421472240 0.864265390 0.333249390 C15 C 0.327968250 0.865462710 0.120804590 C16 C 0.343468410 0.991828740 0.104322000 C17 C 0.231697500 0.964393540 0.209860950 C18 C 0.358927420 1.073298920 0.170653990 C19 C 0.277328790 1.010539220 0.244626220 C20 C 0.384612820 0.895369180 0.261180710 C21 C 0.167793290 0.833892470 0.106651720 C22 C 0.391053780 0.701432390 0.201892940 C23 C 0.246187050 0.848455730 0.112819540 C24 C 0.290735210 0.893396290 0.146675700 C25 C 0.215839380 0.883153440 0.143813530 C26 C 0.157323020 0.955170930 0.207834320 C27 C 0.490717390 0.520841370 0.359976550 C28 C 0.375821150 1.317213770 -0.045190630 C29 C 0.139914770 0.876824430 0.144300620 N1 N 0.481029430 0.714980710 0.411932750 N2 N 0.389550750 1.348943670 0.089392030 N3 N 0.201755470 0.998367070 0.240238730 H1 H 0.368365060 1.078401210 0.294004700 H2 H 0.491730570 0.773855450 0.458749760 H3 H 0.386133160 1.254081720 0.217752940 H4 H 0.400490510 1.406175220 0.137045200 H5 H 0.332037250 0.970792580 -0.017658850 H6 H 0.433347140 0.926943930 0.384192350 H7 H 0.316056190 0.802659130 0.069724010 H8 H 0.289227470 1.073182830 0.295589030 H9 H 0.380319490 0.636188710 0.152578280 H10 H 0.232929630 0.785778520 0.061950590 H11 H 0.213175750 1.056505740 0.287501000 H12 H 0.104611320 0.844263940 0.120023570 H13 H 0.376656580 1.352113750 -0.098493790 H14 H 0.509141210 0.433774760 0.368725160 H15 H 0.402676270 1.483746990 0.023308020 H16 H 0.531991000 0.587411570 0.479332260 H17 H 0.137140060 0.988064720 0.236588830 O1 O 0.439560110 0.472487730 0.225031420 O2 O 0.153319590 0.762940280 0.049056090 O3 O 0.345799300 1.122294330 -0.105569890 #END data_TH1_02151 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 10.6831 _cell_length_b 14.724 _cell_length_c 21.4557 _cell_angle_alpha 90.0 _cell_angle_beta 102.7044 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.279019740 0.251386940 0.044911060 C2 C 0.811296060 0.225470210 0.180025080 C3 C 0.155684640 -0.022864470 0.069007240 C4 C 0.468446600 0.314668900 0.130608690 C5 C 0.598251210 0.306099360 0.162398210 C6 C -0.064299260 -0.058459300 0.114669410 C7 C 0.301354670 0.085991320 0.039282340 C8 C 0.118845330 -0.119075800 0.076103630 C9 C 0.674299220 0.235190050 0.146830880 C10 C 0.081650970 0.049045440 0.084878650 C11 C 0.778493680 0.360879910 0.241173820 C12 C 0.618993630 0.172762960 0.099004430 C13 C 0.288887740 0.253719530 -0.025028520 C14 C 0.117476130 0.140024910 0.077950490 C15 C 0.417513890 0.119708270 0.015250160 C16 C 0.492319630 0.181018780 0.067929420 C17 C 0.251416590 0.309262330 -0.132777930 C18 C 0.417012850 0.252545810 0.084018290 C19 C 0.232819490 0.316820560 -0.069928410 C20 C 0.226157710 0.157570880 0.055389750 C21 C 0.346402560 0.229700360 -0.215610480 C22 C 0.266238940 -0.002764150 0.046072590 C23 C 0.382175010 0.174926140 -0.102543430 C24 C 0.364122810 0.182193340 -0.041179430 C25 C 0.326117450 0.238363330 -0.149487830 C26 C 0.212633020 0.366049350 -0.240417180 C27 C 0.002593530 -0.130703000 0.100282650 C28 C 0.856835960 0.294331060 0.228508200 C29 C 0.283292830 0.299565910 -0.259614080 N1 N -0.027093390 0.029053360 0.107439050 N2 N 0.652933600 0.367418510 0.209495340 N3 N 0.196358500 0.371585420 -0.179078900 H1 H 0.220962280 0.306583720 0.057346990 H2 H -0.079925600 0.080612980 0.118765630 H3 H 0.410582000 0.369637290 0.142982480 H4 H 0.598339350 0.418099880 0.220559510 H5 H 0.680080910 0.118945790 0.088138890 H6 H 0.059676030 0.195027050 0.090331790 H7 H 0.475481290 0.064590830 0.002836880 H8 H 0.174988380 0.371789000 -0.057526610 H9 H 0.321162870 -0.059641920 0.034273580 H10 H 0.439124780 0.121145580 -0.116928760 H11 H 0.142943730 0.422260390 -0.167016850 H12 H 0.294360670 0.297016710 -0.308492630 H13 H 0.955760800 0.290978770 0.254404390 H14 H -0.029314440 -0.199143610 0.106529110 H15 H 0.810607020 0.412625960 0.277006910 H16 H -0.150863170 -0.065756860 0.132681170 H17 H 0.165050460 0.418526310 -0.272416020 O1 O 0.182148020 -0.182719040 0.062539530 O2 O 0.411170330 0.168356410 -0.231126810 O3 O 0.879171710 0.164098920 0.167152110 #END data_TH1_02152 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 30.3077 _cell_length_b 11.3816 _cell_length_c 14.314 _cell_angle_alpha 90.0 _cell_angle_beta 82.7597 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.357627320 1.037892360 0.324381450 C2 C 0.388613230 1.412504860 0.049292340 C3 C 0.308709260 1.240749010 0.570350930 C4 C 0.346168050 1.123151080 0.161419300 C5 C 0.354417880 1.216000980 0.096350330 C6 C 0.229834450 1.181570060 0.682295250 C7 C 0.362509390 1.200778600 0.434776520 C8 C 0.293844280 1.314600360 0.654124350 C9 C 0.379692750 1.314065840 0.117358330 C10 C 0.283708910 1.142971440 0.547584080 C11 C 0.345166190 1.300753890 -0.053852850 C12 C 0.396672930 1.318302670 0.204379110 C13 C 0.404682980 1.004732280 0.342250360 C14 C 0.298124540 1.073544760 0.467982080 C15 C 0.404439570 1.218172170 0.364918860 C16 C 0.388653100 1.227764780 0.267973670 C17 C 0.466642860 0.877503000 0.356911410 C18 C 0.363222330 1.129785230 0.245997870 C19 C 0.422412920 0.893182390 0.338434880 C20 C 0.337092290 1.102817600 0.412705630 C21 C 0.539028300 0.958802510 0.398547160 C22 C 0.348389090 1.268436710 0.512499020 C23 C 0.473301240 1.087172200 0.382288210 C24 C 0.430137600 1.102641160 0.364280250 C25 C 0.492351050 0.974256980 0.378931540 C26 C 0.528268570 0.748480270 0.371249860 C27 C 0.252291190 1.276662730 0.708104820 C28 C 0.369188050 1.397468810 -0.038043480 C29 C 0.554771690 0.837705310 0.392831680 N1 N 0.244672990 1.115943310 0.604647110 N2 N 0.337742060 1.212090080 0.010666400 N3 N 0.485477420 0.766485070 0.353669170 H1 H 0.338002070 0.962322480 0.307389880 H2 H 0.226837320 1.045940790 0.588225450 H3 H 0.326620340 1.047863390 0.144523720 H4 H 0.319663880 1.141840870 -0.004215790 H5 H 0.415995100 1.394997380 0.218431310 H6 H 0.278587080 0.998263560 0.451029710 H7 H 0.424032090 1.293632420 0.381887440 H8 H 0.402854700 0.817926810 0.321514060 H9 H 0.366873340 1.344249900 0.531933220 H10 H 0.493961230 1.159830650 0.399449030 H11 H 0.467021520 0.697379880 0.337899800 H12 H 0.588490180 0.820621630 0.406385690 H13 H 0.374476520 1.466133860 -0.090492260 H14 H 0.239683460 1.326811920 0.769931310 H15 H 0.330485540 1.288033350 -0.118296520 H16 H 0.198918510 1.152057820 0.721510550 H17 H 0.539379100 0.657972430 0.366677270 O1 O 0.315168540 1.400217100 0.675138100 O2 O 0.561979800 1.042040100 0.417902350 O3 O 0.410560170 1.498773850 0.066312580 #END data_TH1_02153 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,+z 3 1/4-x,1/4+y,1/4+z 4 1/4+x,1/4-y,1/4+z 5 +x,1/2+y,1/2+z 6 -x,1/2-y,1/2+z 7 1/4-x,3/4+y,3/4+z 8 1/4+x,3/4-y,3/4+z 9 1/2+x,+y,1/2+z 10 1/2-x,-y,1/2+z 11 3/4-x,1/4+y,3/4+z 12 3/4+x,1/4-y,3/4+z 13 1/2+x,1/2+y,+z 14 1/2-x,1/2-y,+z 15 3/4-x,3/4+y,1/4+z 16 3/4+x,3/4-y,1/4+z _cell_length_a 62.5658 _cell_length_b 18.9391 _cell_length_c 13.3892 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.316297230 0.147475230 0.381775810 C2 C 0.233763860 0.152686690 0.578808810 C3 C 0.345326170 -0.028017100 0.535996000 C4 C 0.274998180 0.149499060 0.368925250 C5 C 0.255239850 0.150759040 0.419545130 C6 C 0.364424930 -0.138824900 0.432014310 C7 C 0.326533400 0.083372980 0.533572430 C8 C 0.355029730 -0.086793830 0.594016350 C9 C 0.254504710 0.151353010 0.524607410 C10 C 0.345708350 -0.027916700 0.430889830 C11 C 0.216827640 0.152627460 0.413504020 C12 C 0.273793420 0.150664460 0.578657810 C13 C 0.327627130 0.211485570 0.426684210 C14 C 0.336460170 0.028100570 0.376632700 C15 C 0.315375190 0.148543600 0.576013720 C16 C 0.293092230 0.149431710 0.529379250 C17 C 0.347333840 0.320291200 0.427230130 C18 C 0.293605920 0.148851550 0.423846660 C19 C 0.337564260 0.264678710 0.374146770 C20 C 0.327027650 0.082828060 0.428037950 C21 C 0.357203570 0.379908180 0.589108280 C22 C 0.335568590 0.028656080 0.586404070 C23 C 0.336675230 0.266423970 0.583903190 C24 C 0.327132640 0.212101750 0.532218830 C25 C 0.346955840 0.321539340 0.532321540 C26 C 0.367080350 0.429232850 0.426041280 C27 C 0.364603960 -0.142153810 0.533059950 C28 C 0.215001220 0.153254890 0.514298270 C29 C 0.367292910 0.433607370 0.527005450 N1 N 0.355321630 -0.083762700 0.381490040 N2 N 0.236231540 0.151422090 0.366554980 N3 N 0.357464860 0.374598900 0.376670540 H1 H 0.316683660 0.147024080 0.300352120 H2 H 0.355577040 -0.083581770 0.306281350 H3 H 0.275390290 0.149047110 0.287822060 H4 H 0.236795270 0.150991160 0.291385010 H5 H 0.272684340 0.151140980 0.659450020 H6 H 0.336841240 0.027673550 0.295528010 H7 H 0.314989210 0.148988310 0.657314350 H8 H 0.337947530 0.264210970 0.293042820 H9 H 0.335539970 0.027011150 0.667331650 H10 H 0.336664580 0.268921140 0.664787140 H11 H 0.357716170 0.373598550 0.301474380 H12 H 0.375037330 0.477505640 0.563880720 H13 H 0.199416760 0.154205040 0.549226370 H14 H 0.371933550 -0.186434000 0.570861200 H15 H 0.203074150 0.153043600 0.364371160 H16 H 0.371456240 -0.179440340 0.385488190 H17 H 0.374489080 0.468611390 0.378674560 O1 O 0.354854790 -0.087857970 0.685678110 O2 O 0.357052170 0.381937110 0.680738260 O3 O 0.232787460 0.153198360 0.670370070 #END data_TH1_02154 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 33.5677 _cell_length_b 14.3751 _cell_length_c 11.5832 _cell_angle_alpha 90.0 _cell_angle_beta 86.9297 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.358795330 1.163652260 0.667436640 C2 C 0.210634970 1.329973970 0.846163250 C3 C 0.419991210 1.137903010 0.983997490 C4 C 0.281537350 1.162746820 0.682436590 C5 C 0.246164710 1.205164390 0.727535510 C6 C 0.454409460 0.970322650 1.047511310 C7 C 0.383145370 1.225989460 0.847720320 C8 C 0.440630750 1.134063790 1.094330880 C9 C 0.247736870 1.284639380 0.798117990 C10 C 0.417749680 1.058996460 0.912696470 C11 C 0.174473320 1.208749790 0.745494140 C12 C 0.285165160 1.321338870 0.823197330 C13 C 0.380108020 1.245194620 0.606257440 C14 C 0.398107960 1.063435810 0.808244460 C15 C 0.362515870 1.310485670 0.797689150 C16 C 0.319719760 1.280029380 0.779260710 C17 C 0.415041330 1.326817250 0.450835810 C18 C 0.317722020 1.200250440 0.708483910 C19 C 0.396267300 1.245398090 0.494449310 C20 C 0.381110820 1.146239900 0.776908230 C21 C 0.436991740 1.493021770 0.475301460 C22 C 0.402329630 1.221528250 0.949634520 C23 C 0.400474060 1.404404270 0.634261560 C24 C 0.382140970 1.324999770 0.676975960 C25 C 0.417268420 1.406760950 0.520349100 C26 C 0.449997800 1.407236230 0.294039100 C27 C 0.457633690 1.043571690 1.119964220 C28 C 0.173894030 1.285235630 0.813848400 C29 C 0.453157570 1.486410330 0.356275460 N1 N 0.435157640 0.976796770 0.946743000 N2 N 0.209288460 1.169192470 0.703026390 N3 N 0.431598990 1.329339060 0.338771560 H1 H 0.357235600 1.102097770 0.612839750 H2 H 0.433518360 0.920423170 0.895591490 H3 H 0.279997170 1.101431390 0.628053390 H4 H 0.208233980 1.112318500 0.652509800 H5 H 0.285361790 1.382564390 0.877795550 H6 H 0.396546820 1.002140550 0.753834470 H7 H 0.364073070 1.371942660 0.852211190 H8 H 0.394710940 1.184071330 0.440092030 H9 H 0.404575270 1.281017690 1.006427600 H10 H 0.402684960 1.467079750 0.685561390 H11 H 0.429971530 1.272056750 0.289186070 H12 H 0.467896760 1.546899460 0.318435900 H13 H 0.145854080 1.314905550 0.846104870 H14 H 0.473052730 1.036239190 1.199085530 H15 H 0.147489460 1.174569850 0.720562030 H16 H 0.466846330 0.902575820 1.065095090 H17 H 0.461819930 1.401015410 0.205516960 O1 O 0.442896080 1.202090070 1.157696130 O2 O 0.439249960 1.563426050 0.534558760 O3 O 0.211380340 1.399289660 0.907897500 #END data_TH1_02155 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,+y,1/2-z 4 1/2-x,1/2-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,-y,1/2+z 8 1/2+x,1/2+y,1/2-z _cell_length_a 23.7574 _cell_length_b 12.4545 _cell_length_c 18.5331 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.571341460 0.656641090 0.567324040 C2 C 0.767825270 0.931352400 0.587374460 C3 C 0.440572330 0.891484820 0.601552590 C4 C 0.665504940 0.722948270 0.512799470 C5 C 0.712669160 0.790922920 0.519595480 C6 C 0.349169590 0.908632830 0.507951130 C7 C 0.527768820 0.804598630 0.634447140 C8 C 0.397041670 0.974277090 0.616666640 C9 C 0.718273820 0.859323870 0.579621220 C10 C 0.436045830 0.822962060 0.541440460 C11 C 0.800452960 0.856417900 0.472283800 C12 C 0.676088400 0.859028400 0.632923020 C13 C 0.572814710 0.595401300 0.638718190 C14 C 0.477569800 0.744726530 0.527635070 C15 C 0.580698620 0.782319600 0.678793350 C16 C 0.630026000 0.792742540 0.626378630 C17 C 0.571634420 0.441652390 0.716893680 C18 C 0.624913290 0.724435380 0.565830550 C19 C 0.569691620 0.485659410 0.646840810 C20 C 0.522714320 0.736288350 0.573893090 C21 C 0.578781450 0.463215870 0.851818750 C22 C 0.487199080 0.880907950 0.647838330 C23 C 0.579790910 0.620541990 0.767638630 C24 C 0.577898280 0.663635200 0.699308000 C25 C 0.576690820 0.508701970 0.777682510 C26 C 0.570357130 0.286565160 0.794183860 C27 C 0.350985910 0.976982330 0.564747150 C28 C 0.808399550 0.924062040 0.528593390 C29 C 0.575178610 0.346483140 0.854858300 N1 N 0.390113480 0.833563610 0.495985280 N2 N 0.754244840 0.791407700 0.467218990 N3 N 0.568586760 0.331620790 0.726945070 H1 H 0.567417830 0.603960920 0.520594840 H2 H 0.386959200 0.784447940 0.453006040 H3 H 0.661579400 0.670464860 0.466261280 H4 H 0.750146650 0.742404410 0.424312770 H5 H 0.681641330 0.912617720 0.678458630 H6 H 0.473679240 0.692235740 0.481095740 H7 H 0.584614320 0.834926620 0.725448870 H8 H 0.565779800 0.433208980 0.600283920 H9 H 0.489453320 0.934866390 0.693641050 H10 H 0.583661120 0.669967020 0.815526830 H11 H 0.564969300 0.283796180 0.683372340 H12 H 0.576461020 0.308447090 0.907294820 H13 H 0.845407160 0.974504690 0.531049360 H14 H 0.317939790 1.035512760 0.572748560 H15 H 0.830129900 0.849885830 0.428131690 H16 H 0.315300720 0.909441850 0.468827350 H17 H 0.567628030 0.199768390 0.795371780 O1 O 0.400238510 1.034794880 0.668781560 O2 O 0.583162080 0.520330110 0.905503210 O3 O 0.773469890 0.991594030 0.639292270 #END data_TH1_02156 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 -x,-y,-z 4 +x,-y,1/2+z _cell_length_a 10.8547 _cell_length_b 11.4516 _cell_length_c 33.4364 _cell_angle_alpha 90.0 _cell_angle_beta 102.5776 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.694470590 0.246653930 0.919510460 C2 C 0.909780620 0.699043570 0.972473550 C3 C 0.314099500 0.350579420 0.863407570 C4 C 0.872239700 0.398929000 0.921718130 C5 C 0.921610900 0.509528150 0.935146800 C6 C 0.198324190 0.278607370 0.784534060 C7 C 0.496565670 0.349857010 0.919617490 C8 C 0.182747770 0.389717030 0.845990960 C9 C 0.858618040 0.582240550 0.958142400 C10 C 0.379205720 0.278769370 0.840778890 C11 C 1.083197120 0.655118690 0.938466640 C12 C 0.745402800 0.543063850 0.967588210 C13 C 0.680127680 0.190277530 0.959653900 C14 C 0.503733290 0.242164490 0.857601710 C15 C 0.576207080 0.379386760 0.961967680 C16 C 0.697073990 0.435147910 0.954506170 C17 C 0.701926020 0.042037720 1.011520850 C18 C 0.761277020 0.362981790 0.931437400 C19 C 0.722995650 0.081326700 0.973606740 C20 C 0.560881970 0.277742950 0.896567570 C21 C 0.615310230 0.072443140 1.074835730 C22 C 0.375027070 0.385494560 0.903149270 C23 C 0.595405850 0.223858050 1.019737450 C24 C 0.615879170 0.262346000 0.982739010 C25 C 0.638078600 0.112938880 1.034810880 C26 C 0.724789110 -0.107606830 1.063077360 C27 C 0.130478320 0.347612860 0.804642130 C28 C 1.027370760 0.729242470 0.960664450 C29 C 0.664093000 -0.043829340 1.086962910 N1 N 0.319002430 0.244553360 0.801676140 N2 N 1.032991980 0.548328990 0.925889790 N3 N 0.743800630 -0.067082260 1.026430630 H1 H 0.744043390 0.191015370 0.901710950 H2 H 0.365764920 0.193169160 0.785539710 H3 H 0.921585750 0.343482890 0.903986740 H4 H 1.077903170 0.496160320 0.909430330 H5 H 0.699188660 0.601101730 0.985333790 H6 H 0.553148460 0.186744370 0.839883350 H7 H 0.526704390 0.434945530 0.979737450 H8 H 0.772363210 0.025925100 0.955868250 H9 H 0.322346810 0.440768250 0.919773940 H10 H 0.546570060 0.276320960 1.038393300 H11 H 0.789462500 -0.117668790 1.009714860 H12 H 0.650512050 -0.078330250 1.115804840 H13 H 1.069437090 0.813166030 0.970158070 H14 H 0.035186770 0.373072810 0.790246350 H15 H 1.170561820 0.676022510 0.929412660 H16 H 0.161090450 0.246483280 0.753808590 H17 H 0.761677700 -0.194131000 1.071576200 O1 O 0.124409210 0.452358960 0.865228380 O2 O 0.559800940 0.132947020 1.095589110 O3 O 0.856240600 0.763734470 0.992543480 #END data_TH1_02157 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,-z _cell_length_a 19.4085 _cell_length_b 17.2032 _cell_length_c 10.1307 _cell_angle_alpha 90.0 _cell_angle_beta 76.25 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.118547390 0.472730050 0.173787490 C2 C -0.053743690 0.193522570 0.263191390 C3 C 0.117464300 0.519387560 -0.244099130 C4 C 0.011860960 0.397086750 0.319536010 C5 C -0.028754650 0.328263780 0.337805620 C6 C 0.082376110 0.665675020 -0.326797740 C7 C 0.134456810 0.434379670 -0.064735050 C8 C 0.118203400 0.531330190 -0.389806300 C9 C -0.011307120 0.266382210 0.244972270 C10 C 0.099514800 0.580286850 -0.149368300 C11 C -0.126924050 0.254529430 0.467961150 C12 C 0.047350570 0.274085840 0.133355120 C13 C 0.193234580 0.441365460 0.163960580 C14 C 0.098997670 0.568309440 -0.011448940 C15 C 0.151903790 0.359206190 0.000731040 C16 C 0.087050000 0.341215170 0.115358640 C17 C 0.307643920 0.432339440 0.214938440 C18 C 0.068959650 0.402919700 0.209342630 C19 C 0.240403320 0.467790630 0.236067520 C20 C 0.116337160 0.496031090 0.029349850 C21 C 0.397145430 0.333028870 0.098491010 C22 C 0.134936320 0.446177450 -0.199306850 C23 C 0.277044970 0.345148570 0.049466200 C24 C 0.211395540 0.379682100 0.069951250 C25 C 0.326393960 0.370863290 0.121625790 C26 C 0.421921610 0.424326000 0.267514170 C27 C 0.099129190 0.609637700 -0.423013170 C28 C -0.113016960 0.192907290 0.382540370 C29 C 0.443272810 0.365011080 0.179366550 N1 N 0.082342240 0.652268610 -0.193749370 N2 N -0.086519170 0.320521740 0.447533590 N3 N 0.356320490 0.457526990 0.285794550 H1 H 0.104562380 0.520320050 0.246328790 H2 H 0.069516470 0.695761210 -0.125792380 H3 H -0.002052120 0.444504860 0.391766130 H4 H -0.098909520 0.364874490 0.513827160 H5 H 0.059389440 0.225409510 0.063724320 H6 H 0.085070780 0.615695510 0.060843950 H7 H 0.165863910 0.311690380 -0.071706240 H8 H 0.226458230 0.515198560 0.308309910 H9 H 0.148514410 0.400505580 -0.274742710 H10 H 0.293095360 0.297714150 -0.021631640 H11 H 0.342792270 0.501524220 0.352511030 H12 H 0.495525490 0.339970570 0.167167410 H13 H -0.145981260 0.141504270 0.401462840 H14 H 0.098667920 0.622056720 -0.527456610 H15 H -0.170706370 0.255134990 0.557129100 H16 H 0.068074180 0.724173640 -0.349537080 H17 H 0.455443530 0.448844450 0.328454290 O1 O 0.133687740 0.478965380 -0.473952540 O2 O 0.414501920 0.279367530 0.017551130 O3 O -0.039399870 0.138928200 0.183353570 #END data_TH1_02158 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,+y,1/2-z 4 1/2-x,1/2-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,-y,1/2+z 8 1/2+x,1/2+y,1/2-z _cell_length_a 10.2122 _cell_length_b 23.7983 _cell_length_c 24.4617 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.862621260 0.770459060 0.978659130 C2 C 1.225524090 0.922740960 1.084987890 C3 C 1.129724040 0.682327550 0.872295160 C4 C 0.956682690 0.812807610 1.067935740 C5 C 1.046278270 0.850308400 1.092273930 C6 C 1.136909580 0.565295550 0.868700920 C7 C 1.036743950 0.767372510 0.909675980 C8 C 1.224276010 0.654745630 0.834649800 C9 C 1.130644060 0.883048870 1.059784030 C10 C 1.045365520 0.650365660 0.905513640 C11 C 1.138463870 0.891465990 1.173397660 C12 C 1.124445560 0.877868020 1.002535730 C13 C 0.788647170 0.809125920 0.939528820 C14 C 0.956076180 0.676965360 0.941055730 C15 C 1.017503010 0.830495300 0.917691510 C16 C 1.037066230 0.841287500 0.978710540 C17 C 0.601720800 0.851574890 0.896613670 C18 C 0.952883190 0.808655130 1.011808970 C19 C 0.654657890 0.813670700 0.935009400 C20 C 0.952565480 0.734781440 0.942814430 C21 C 0.629670340 0.924430100 0.822732060 C22 C 1.123824700 0.741338540 0.875009150 C23 C 0.820896410 0.878733900 0.868939410 C24 C 0.872737020 0.841759080 0.906389430 C25 C 0.684366160 0.884318160 0.863365270 C26 C 0.413147010 0.893538570 0.854175120 C27 C 1.220648700 0.593532430 0.835701500 C28 C 1.222228870 0.924132510 1.144538290 C29 C 0.487077250 0.926229300 0.820983990 N1 N 1.051399460 0.592299980 0.902754940 N2 N 1.052623530 0.855487410 1.148601520 N3 N 0.467399380 0.857156230 0.891032950 H1 H 0.797699850 0.745290290 1.004216740 H2 H 0.990946650 0.569513260 0.926559520 H3 H 0.892001460 0.787728550 1.093377970 H4 H 0.992171320 0.832017600 1.171769660 H5 H 1.190703400 0.903649640 0.978672040 H6 H 0.891391020 0.651912480 0.966520690 H7 H 1.082333870 0.855622820 0.892172930 H8 H 0.590018700 0.788591800 0.960470390 H9 H 1.190055910 0.764739530 0.848914800 H10 H 0.881853680 0.904529830 0.842742010 H11 H 0.408448070 0.833685410 0.914864780 H12 H 0.441225170 0.954602280 0.792234930 H13 H 1.288993650 0.952182810 1.165353340 H14 H 1.287150730 0.570955420 0.809213100 H15 H 1.134587640 0.891931060 1.217646620 H16 H 1.132800680 0.519835460 0.870041920 H17 H 0.307109160 0.894298060 0.853463220 O1 O 1.298658900 0.681874180 0.805372740 O2 O 0.700089470 0.953336250 0.793356960 O3 O 1.299923980 0.951636660 1.057365490 #END data_TH1_02159 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 22.5031 _cell_length_b 20.3981 _cell_length_c 14.2825 _cell_angle_alpha 90.0 _cell_angle_beta 60.3688 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.135111160 0.602808090 0.792938370 C2 C 0.230544750 0.697846860 0.358910810 C3 C 0.325084120 0.604312400 0.798351090 C4 C 0.122621310 0.684285420 0.664650530 C5 C 0.147336560 0.705990620 0.557993770 C6 C 0.335646490 0.664460540 0.964773820 C7 C 0.256364020 0.575296050 0.717626250 C8 C 0.392170860 0.602933730 0.795026710 C9 C 0.204028320 0.675389490 0.471721280 C10 C 0.267923690 0.635191240 0.883354370 C11 C 0.138941580 0.779999870 0.433966150 C12 C 0.235832680 0.622707930 0.493310160 C13 C 0.123104820 0.529961980 0.783693470 C14 C 0.204551520 0.636192420 0.885694020 C15 C 0.239985370 0.545416660 0.634906360 C16 C 0.211782640 0.601459330 0.597356070 C17 C 0.061539580 0.428117010 0.829862670 C18 C 0.154803950 0.632616540 0.683259980 C19 C 0.064331030 0.495503210 0.849349440 C20 C 0.199361550 0.606470170 0.803460320 C21 C 0.115552730 0.325402810 0.723318260 C22 C 0.318175020 0.574364880 0.715478810 C23 C 0.177247720 0.432974620 0.678943370 C24 C 0.180065470 0.498746280 0.697845810 C25 C 0.117900170 0.396440420 0.744645610 C26 C -0.001044540 0.326638650 0.877523040 C27 C 0.392554700 0.635635730 0.885456690 C28 C 0.193179340 0.752747080 0.347437310 C29 C 0.051297290 0.293237520 0.797014750 N1 N 0.274879910 0.664623130 0.964793640 N2 N 0.116152890 0.757832790 0.536502700 N3 N 0.003206530 0.392035990 0.894393520 H1 H 0.091150280 0.626868420 0.859185030 H2 H 0.233912820 0.686688660 1.025537980 H3 H 0.078835720 0.708238860 0.730660930 H4 H 0.075598490 0.779658750 0.598356340 H5 H 0.279359870 0.600201710 0.425144510 H6 H 0.160749320 0.660152640 0.951664310 H7 H 0.283883170 0.521396350 0.568760400 H8 H 0.020553400 0.519483010 0.915333700 H9 H 0.363134970 0.551005790 0.651196800 H10 H 0.219752440 0.407154900 0.614020570 H11 H -0.037060200 0.414801300 0.955323930 H12 H 0.046364510 0.241497610 0.785747000 H13 H 0.209981780 0.771398880 0.267301630 H14 H 0.439884860 0.636340640 0.887724770 H15 H 0.110548970 0.820799240 0.427025780 H16 H 0.334947630 0.688983010 1.032580340 H17 H -0.049155620 0.303582150 0.933054130 O1 O 0.442610010 0.576277690 0.721599660 O2 O 0.164159950 0.296889790 0.649445870 O3 O 0.279919770 0.671822230 0.282602610 #END data_TH1_02160 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,+y,1/2-z 4 1/2-x,1/2-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,-y,1/2+z 8 1/2+x,1/2+y,1/2-z _cell_length_a 15.7541 _cell_length_b 17.057 _cell_length_c 21.9825 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.755884630 0.533084750 0.112453420 C2 C 0.546262470 0.525763210 -0.104343950 C3 C 0.657833620 0.742208250 0.197550530 C4 C 0.655287620 0.456135570 0.040911640 C5 C 0.604966140 0.456653830 -0.012130350 C6 C 0.606590440 0.742742240 0.318922050 C7 C 0.715006030 0.671816330 0.111464110 C8 C 0.624669960 0.816416860 0.223922200 C9 C 0.599122240 0.524521130 -0.048308960 C10 C 0.663446780 0.673496120 0.232774830 C11 C 0.511131160 0.388985940 -0.080609440 C12 C 0.644258300 0.592055160 -0.030825020 C13 C 0.841941240 0.559485930 0.087835900 C14 C 0.695007850 0.603456450 0.207299010 C15 C 0.746143260 0.659284570 0.046372650 C16 C 0.693400400 0.591657830 0.020930370 C17 C 0.992631560 0.555123690 0.071736890 C18 C 0.698725100 0.523112250 0.056856050 C19 C 0.918660590 0.523032120 0.097886470 C20 C 0.720315190 0.603225560 0.147338460 C21 C 1.065863510 0.657752790 0.008075830 C22 C 0.684189080 0.740123480 0.136406230 C23 C 0.908959170 0.659288150 0.026438820 C24 C 0.836697990 0.628052120 0.051927260 C25 C 0.988288010 0.623373530 0.035885270 C26 C 1.143623540 0.549636560 0.056216200 C27 C 0.599540860 0.810797960 0.287581810 C28 C 0.502781060 0.452236410 -0.117376520 C29 C 1.143850470 0.615069190 0.021309060 N1 N 0.637459490 0.675727110 0.292933630 N2 N 0.560459790 0.390287810 -0.029443110 N3 N 1.070788950 0.519912600 0.080959240 H1 H 0.759964890 0.480183310 0.140155600 H2 H 0.641532760 0.626493380 0.318053930 H3 H 0.659367350 0.403455040 0.068519020 H4 H 0.564729640 0.341794100 -0.003486800 H5 H 0.638426100 0.643345460 -0.059640490 H6 H 0.699083410 0.550748350 0.234875100 H7 H 0.742063450 0.712107750 0.018714810 H8 H 0.922703590 0.470342000 0.125485600 H9 H 0.679066940 0.793999160 0.110509760 H10 H 0.907749480 0.711753460 -0.001375690 H11 H 1.073749010 0.471082810 0.106628370 H12 H 1.202540160 0.637140200 0.002380600 H13 H 0.463266150 0.449364100 -0.157548380 H14 H 0.574861430 0.862839250 0.309428250 H15 H 0.479337950 0.333872470 -0.089555490 H16 H 0.588250250 0.737441420 0.366233180 H17 H 1.200917100 0.517148630 0.066539190 O1 O 0.619258510 0.876932460 0.193953660 O2 O 1.063398780 0.717232310 -0.023306960 O3 O 0.540326270 0.584360200 -0.136478760 #END data_TH1_02161 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,+y,1/2-z 4 1/2-x,1/2-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,-y,1/2+z 8 1/2+x,1/2+y,1/2-z _cell_length_a 14.3175 _cell_length_b 11.5072 _cell_length_c 36.1418 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.876138390 0.977647150 0.123520690 C2 C 1.229690640 1.166906170 0.173531910 C3 C 0.872206840 0.657390370 0.185542900 C4 C 0.969811320 1.150053360 0.150813380 C5 C 1.057026880 1.192952590 0.162718520 C6 C 0.717689600 0.593136490 0.227770940 C7 C 0.946788460 0.795268910 0.144723390 C8 C 0.875684980 0.545744140 0.206215040 C9 C 1.137341660 1.122612730 0.161059060 C10 C 0.792922010 0.729536450 0.187108510 C11 C 1.148555300 1.349160850 0.188004790 C12 C 1.129482290 1.008592260 0.147332040 C13 C 0.898478650 0.937508680 0.084214990 C14 C 0.790382450 0.835214140 0.167388490 C15 C 1.023528440 0.845869580 0.120170280 C16 C 1.044416850 0.966574720 0.135701860 C17 C 0.878834200 0.920585950 0.018449400 C18 C 0.964305850 1.038121700 0.137513390 C19 C 0.848753740 0.965017140 0.052798940 C20 C 0.866733820 0.866913370 0.146531190 C21 C 0.990842530 0.801828200 -0.019834960 C22 C 0.949141110 0.692153930 0.163987420 C23 C 1.007811590 0.822623210 0.048823670 C24 C 0.978552990 0.865904930 0.082373050 C25 C 0.958456580 0.849188490 0.016232050 C26 C 0.857833590 0.904797580 -0.047377780 C27 C 0.791692010 0.519821460 0.227450840 C28 C 1.228411140 1.286116030 0.187146160 C29 C 0.933742320 0.835719070 -0.051427470 N1 N 0.717318520 0.695096820 0.208345790 N2 N 1.064972570 1.305114710 0.176248570 N3 N 0.830398280 0.946571480 -0.013670070 H1 H 0.814352430 1.032886210 0.124926800 H2 H 0.660660190 0.746852880 0.209425800 H3 H 0.908249990 1.205045310 0.152210330 H4 H 1.007413440 1.355289780 0.177413120 H5 H 1.192601470 0.956649010 0.146415570 H6 H 0.728854080 0.890264400 0.168780950 H7 H 1.085219810 0.790711350 0.118769160 H8 H 0.787209640 1.020035460 0.054209490 H9 H 1.009109360 0.634683190 0.163356240 H10 H 1.068805100 0.767430510 0.046187130 H11 H 0.773445090 0.997673800 -0.012018850 H12 H 0.953657740 0.804037830 -0.078474220 H13 H 1.293464540 1.323428360 0.196646510 H14 H 0.789858860 0.439772930 0.243116670 H15 H 1.146241800 1.437836370 0.198017450 H16 H 0.654704140 0.575353940 0.243378180 H17 H 0.814574940 0.930889100 -0.070519400 O1 O 0.944174500 0.481657700 0.205212280 O2 O 1.060073120 0.739402570 -0.022342060 O3 O 1.300518010 1.106921200 0.172316510 #END data_TH1_02162 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 17.5394 _cell_length_b 13.317 _cell_length_c 36.1825 _cell_angle_alpha 90.0 _cell_angle_beta 113.6446 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.027476350 0.480902650 0.879679030 C2 C -0.125896400 0.702886080 0.729955520 C3 C -0.089145040 0.626508890 0.950068790 C4 C -0.052627070 0.480151270 0.801990880 C5 C -0.089246060 0.536756160 0.766233440 C6 C -0.166251400 0.516168710 0.990878490 C7 C -0.013481530 0.629989520 0.907109320 C8 C -0.128084000 0.681671740 0.973769100 C9 C -0.087494050 0.642398350 0.767465000 C10 C -0.090893380 0.520928820 0.948127770 C11 C -0.163617670 0.541988770 0.694125690 C12 C -0.048629490 0.690964200 0.804942150 C13 C 0.115955580 0.522860350 0.897537570 C14 C -0.053757110 0.469398680 0.925565990 C15 C 0.031551370 0.676084170 0.882775290 C16 C -0.012860180 0.635840390 0.839872260 C17 C 0.265361280 0.517998010 0.926821510 C18 C -0.015048670 0.529791370 0.838213830 C19 C 0.188287540 0.467408060 0.911089610 C20 C -0.015672840 0.523944470 0.905412020 C21 C 0.349393480 0.677742000 0.945203330 C22 C -0.049756470 0.680156400 0.929146350 C23 C 0.193499420 0.678154190 0.914591490 C24 C 0.118218700 0.628905890 0.899229480 C25 C 0.268485130 0.623566790 0.928676040 C26 C 0.414940780 0.511383690 0.956126700 C27 C -0.166765810 0.617498050 0.993991430 C28 C -0.164100070 0.643669050 0.693206820 C29 C 0.422302970 0.612648420 0.958763730 N1 N -0.129703990 0.468338370 0.968748200 N2 N -0.127554590 0.489171720 0.729309060 N3 N 0.339256830 0.464477310 0.940708320 H1 H 0.025764600 0.399083420 0.878381180 H2 H -0.130880160 0.392796250 0.967317950 H3 H -0.054320440 0.398651950 0.800711740 H4 H -0.128739320 0.413575700 0.728498920 H5 H -0.048339660 0.772362220 0.804871100 H6 H -0.055447080 0.387901210 0.924264470 H7 H 0.033254400 0.757779740 0.884071320 H8 H 0.186560650 0.385910550 0.909795060 H9 H -0.049473680 0.761365340 0.931246770 H10 H 0.198017340 0.759328570 0.916435930 H11 H 0.336874870 0.388944830 0.939353000 H12 H 0.483082010 0.647528560 0.971116340 H13 H -0.193151750 0.683300480 0.664880060 H14 H -0.196209340 0.653120560 1.011733520 H15 H -0.191668090 0.496729840 0.667141460 H16 H -0.194661490 0.467273900 1.005682550 H17 H 0.468381200 0.461814570 0.966043560 O1 O -0.127235860 0.773696830 0.975825960 O2 O 0.353424210 0.769739120 0.947087960 O3 O -0.125040880 0.795051380 0.730401450 #END data_TH1_02163 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 3/4-y,1/4+x,1/4+z 3 -x,1/2-y,+z 4 1/4+y,1/4-x,1/4+z 5 1/2+x,1/2+y,1/2+z 6 1/4-y,3/4+x,3/4+z 7 1/2-x,-y,1/2+z 8 3/4+y,3/4-x,3/4+z 9 -x,-y,-z 10 1/4+y,3/4-x,3/4-z 11 +x,1/2+y,-z 12 3/4-y,3/4+x,3/4-z 13 1/2-x,1/2-y,1/2-z 14 3/4+y,1/4-x,1/4-z 15 1/2+x,+y,1/2-z 16 1/4-y,1/4+x,1/4-z _cell_length_a 19.4219 _cell_length_b 19.4219 _cell_length_c 28.7945 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.116620010 0.781704860 0.029257000 C2 C 0.094924790 1.046047240 -0.063269600 C3 C 0.199553410 0.847181540 0.161032520 C4 C 0.043153220 0.869450950 -0.016913700 C5 C 0.039896350 0.934114960 -0.039065140 C6 C 0.140342340 0.805906100 0.244707930 C7 C 0.199807880 0.844796560 0.077164910 C8 C 0.230867310 0.871711980 0.205158380 C9 C 0.097744080 0.977744560 -0.040012310 C10 C 0.141309440 0.804060590 0.161199900 C11 C -0.025126980 1.018107160 -0.081989740 C12 C 0.159052340 0.955959150 -0.018506660 C13 C 0.178528240 0.748719200 0.005256830 C14 C 0.112047680 0.781099620 0.119147370 C15 C 0.224267150 0.861386770 0.027999020 C16 C 0.162324800 0.892865720 0.003131080 C17 C 0.242020370 0.661193530 -0.035189230 C18 C 0.103859080 0.849544240 0.003828270 C19 C 0.180472130 0.684034320 -0.014282960 C20 C 0.141319750 0.801504510 0.077820840 C21 C 0.365840420 0.680237390 -0.058066650 C22 C 0.228300110 0.867154000 0.118242780 C23 C 0.297062430 0.769606370 -0.015861840 C24 C 0.237036560 0.791983670 0.004560090 C25 C 0.300650630 0.703765750 -0.036119500 C26 C 0.304644030 0.572827000 -0.075672520 C27 C 0.196291190 0.847399630 0.246981810 C28 C 0.028572570 1.062485470 -0.084152710 C29 C 0.362816690 0.611165210 -0.077746020 N1 N 0.113132000 0.784493360 0.203363540 N2 N -0.020371330 0.955700110 -0.060248850 N3 N 0.245706800 0.596422270 -0.055148430 H1 H 0.071493710 0.748304030 0.029786120 H2 H 0.071457680 0.753635970 0.203401590 H3 H -0.001784550 0.836166300 -0.016377370 H4 H -0.061700830 0.924400670 -0.059526650 H5 H 0.202662410 0.990735990 -0.019838690 H6 H 0.067098390 0.747829530 0.119657510 H7 H 0.269323350 0.894739710 0.027473820 H8 H 0.135515100 0.650775650 -0.013747260 H9 H 0.273124860 0.900372640 0.119295400 H10 H 0.343082950 0.801128590 -0.017146840 H11 H 0.203693180 0.566046420 -0.054442620 H12 H 0.408636900 0.591042560 -0.094222150 H13 H 0.023190420 1.111499190 -0.101609020 H14 H 0.216602230 0.863462900 0.280234820 H15 H -0.074798740 1.029415960 -0.097300760 H16 H 0.113975400 0.787328170 0.275396550 H17 H 0.301420040 0.521419150 -0.090096120 O1 O 0.281636640 0.909344130 0.205740660 O2 O 0.417519470 0.716580130 -0.059218940 O3 O 0.144793650 1.084834370 -0.064457430 #END data_TH1_02164 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,+y,1/2-z 4 1/2-x,1/2-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,-y,1/2+z 8 1/2+x,1/2+y,1/2-z _cell_length_a 33.8416 _cell_length_b 13.2677 _cell_length_c 13.4092 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.880341180 0.359100640 0.084148520 C2 C 0.720431920 0.467839770 -0.028139780 C3 C 0.945085620 0.588830510 -0.074367300 C4 C 0.808431550 0.399870750 0.136508060 C5 C 0.769899350 0.426332920 0.106266230 C6 C 1.001817440 0.706941160 0.020802790 C7 C 0.896471000 0.455790850 -0.066323150 C8 C 0.966278260 0.666618960 -0.133638710 C9 C 0.760958410 0.439938930 0.004643180 C10 C 0.953311340 0.574649660 0.027562760 C11 C 0.702592590 0.465038580 0.149213330 C12 C 0.791047490 0.426772220 -0.066611590 C13 C 0.887944100 0.264420300 0.022225490 C14 C 0.933038480 0.500648170 0.083040010 C15 C 0.864583290 0.383817630 -0.104151820 C16 C 0.828672020 0.400949590 -0.037232550 C17 C 0.907112150 0.093166730 -0.009691490 C18 C 0.837255890 0.387506100 0.065061660 C19 C 0.901649420 0.173521190 0.057728640 C20 C 0.905015830 0.442319890 0.035987790 C21 C 0.904349410 0.021293690 -0.183562890 C22 C 0.916288180 0.528051110 -0.120352650 C23 C 0.884736160 0.199281990 -0.145786000 C24 C 0.879388740 0.277793480 -0.080093410 C25 C 0.898703820 0.105485140 -0.111763220 C26 C 0.926455780 -0.078542520 -0.039973760 C27 C 0.995327220 0.724424490 -0.077355480 C28 C 0.692037220 0.479240220 0.052800110 C29 C 0.918939260 -0.071708460 -0.138953370 N1 N 0.981665530 0.634579330 0.072613440 N2 N 0.740230090 0.439365170 0.176219720 N3 N 0.920857800 0.000777750 0.023572630 H1 H 0.886947150 0.348744010 0.163083660 H2 H 0.987504310 0.624301860 0.145554690 H3 H 0.815024510 0.389550560 0.215125820 H4 H 0.746694320 0.429597200 0.248893030 H5 H 0.783213970 0.437803350 -0.144233610 H6 H 0.939608660 0.490305540 0.161667110 H7 H 0.857987870 0.394166680 -0.182966870 H8 H 0.908229170 0.163232290 0.136357470 H9 H 0.910643360 0.540836420 -0.198915910 H10 H 0.878539420 0.206341290 -0.224791010 H11 H 0.926855760 -0.007867840 0.096638790 H12 H 0.923670720 -0.135824440 -0.187310860 H13 H 0.662010910 0.499524550 0.033817350 H14 H 1.011752360 0.782240320 -0.116275020 H15 H 0.681911440 0.473156750 0.210340340 H16 H 1.023271880 0.749109130 0.063845550 H17 H 0.937303880 -0.146990220 -0.005493470 O1 O 0.959521210 0.680156540 -0.222574250 O2 O 0.897197890 0.030544480 -0.272838890 O3 O 0.712051000 0.480073180 -0.116377310 #END data_TH1_02165 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 3/4-y,1/4+x,1/4+z 3 -x,1/2-y,+z 4 1/4+y,1/4-x,1/4+z 5 1/2+x,1/2+y,1/2+z 6 1/4-y,3/4+x,3/4+z 7 1/2-x,-y,1/2+z 8 3/4+y,3/4-x,3/4+z 9 -x,-y,-z 10 1/4+y,3/4-x,3/4-z 11 +x,1/2+y,-z 12 3/4-y,3/4+x,3/4-z 13 1/2-x,1/2-y,1/2-z 14 3/4+y,1/4-x,1/4-z 15 1/2+x,+y,1/2-z 16 1/4-y,1/4+x,1/4-z _cell_length_a 31.6696 _cell_length_b 31.6696 _cell_length_c 15.5567 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.213975130 -0.114839390 0.259145970 C2 C 0.052437330 -0.029853930 0.229127170 C3 C 0.173161440 -0.244316870 0.236483030 C4 C 0.167863620 -0.057395200 0.186834940 C5 C 0.128115830 -0.037514000 0.181417490 C6 C 0.211233780 -0.299718650 0.120813170 C7 C 0.168796190 -0.174624010 0.298919130 C8 C 0.157479400 -0.288522650 0.232107100 C9 C 0.094492380 -0.050583450 0.234262250 C10 C 0.206478610 -0.230495660 0.183627520 C11 C 0.083378720 0.015105610 0.117161750 C12 C 0.101059900 -0.083842650 0.292739430 C13 C 0.224035060 -0.110496980 0.354777120 C14 C 0.221099520 -0.188506310 0.188327360 C15 C 0.152341640 -0.139594800 0.357533680 C16 C 0.139831690 -0.103284600 0.298112750 C17 C 0.265358440 -0.093407450 0.479439490 C18 C 0.173333760 -0.089851380 0.244678190 C19 C 0.261102910 -0.095366000 0.389306620 C20 C 0.202280740 -0.161150660 0.245481700 C21 C 0.236390920 -0.104776950 0.628573620 C22 C 0.154568610 -0.215618320 0.294246600 C23 C 0.194770260 -0.122005300 0.496230420 C24 C 0.190561580 -0.123941640 0.408274620 C25 C 0.232266890 -0.106694870 0.533436880 C26 C 0.307294130 -0.076080780 0.603398070 C27 C 0.179353730 -0.315020210 0.169780890 C28 C 0.049760820 0.004080170 0.166076770 C29 C 0.276713870 -0.088346240 0.658905800 N1 N 0.224712640 -0.258809900 0.126842900 N2 N 0.121555530 -0.004781780 0.123917150 N3 N 0.302223720 -0.078358960 0.516238070 H1 H 0.239811000 -0.104463230 0.217899350 H2 H 0.248548160 -0.248852670 0.089085070 H3 H 0.193606160 -0.047070460 0.145760230 H4 H 0.145657630 0.004516590 0.086164400 H5 H 0.074542590 -0.093162380 0.332505030 H6 H 0.246833060 -0.178156780 0.147254990 H7 H 0.126543730 -0.149957390 0.398712850 H8 H 0.286832360 -0.085035720 0.348203720 H9 H 0.128989210 -0.227237840 0.334049090 H10 H 0.169889640 -0.131992260 0.539549480 H11 H 0.325861160 -0.068868690 0.477479080 H12 H 0.281683230 -0.086160340 0.727544810 H13 H 0.019964100 0.020423690 0.159219310 H14 H 0.169408980 -0.347545490 0.163504300 H15 H 0.081993070 0.040230860 0.070003620 H16 H 0.227854560 -0.318922880 0.074178650 H17 H 0.337446240 -0.063797030 0.624727190 O1 O 0.128461000 -0.301175560 0.277633050 O2 O 0.207906420 -0.116224330 0.676742460 O3 O 0.022723570 -0.040800040 0.274627520 #END data_TH1_02166 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,+z 3 1/4-x,1/4+y,1/4+z 4 1/4+x,1/4-y,1/4+z 5 +x,1/2+y,1/2+z 6 -x,1/2-y,1/2+z 7 1/4-x,3/4+y,3/4+z 8 1/4+x,3/4-y,3/4+z 9 1/2+x,+y,1/2+z 10 1/2-x,-y,1/2+z 11 3/4-x,1/4+y,3/4+z 12 3/4+x,1/4-y,3/4+z 13 1/2+x,1/2+y,+z 14 1/2-x,1/2-y,+z 15 3/4-x,3/4+y,1/4+z 16 3/4+x,3/4-y,1/4+z _cell_length_a 57.1208 _cell_length_b 11.0539 _cell_length_c 22.0042 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.443111520 0.638038730 0.203375230 C2 C 0.473622720 0.325481090 0.007064880 C3 C 0.403370600 0.900255180 0.101202180 C4 C 0.446931590 0.422458230 0.158358050 C5 C 0.454588670 0.349465920 0.109711970 C6 C 0.357823830 0.962576270 0.134194740 C7 C 0.438292840 0.782755580 0.119823570 C8 C 0.390706690 0.991370390 0.063904910 C9 C 0.465473930 0.401538930 0.058636190 C10 C 0.392725920 0.846244720 0.152111350 C11 C 0.458735560 0.152102270 0.065002360 C12 C 0.468626740 0.527739510 0.056719940 C13 C 0.465442360 0.706793280 0.219700320 C14 C 0.404900440 0.759959210 0.187159070 C15 C 0.463179420 0.736521490 0.109485480 C16 C 0.461163740 0.599121900 0.104155230 C17 C 0.495684570 0.785600990 0.284349570 C18 C 0.450259210 0.545678840 0.155183180 C19 C 0.474852330 0.718755600 0.277003250 C20 C 0.427400730 0.729206620 0.170840970 C21 C 0.528702100 0.910063960 0.241138800 C22 C 0.426383970 0.866958360 0.085671150 C23 C 0.496687710 0.825531080 0.175964560 C24 C 0.476355680 0.760327420 0.168708830 C25 C 0.506728170 0.839365610 0.233950150 C26 C 0.525787380 0.863660450 0.349930760 C27 C 0.367036660 1.017878000 0.084747070 C28 C 0.469318420 0.196392580 0.014613110 C29 C 0.537278170 0.917607990 0.303405780 N1 N 0.370076240 0.879191110 0.167282660 N2 N 0.451504850 0.225248890 0.111463010 N3 N 0.505604720 0.799379660 0.341359140 H1 H 0.434698160 0.596755400 0.242732090 H2 H 0.362493840 0.840431930 0.203728250 H3 H 0.438549810 0.381374160 0.197568080 H4 H 0.443710760 0.188183320 0.148052000 H5 H 0.477062820 0.565036240 0.016766620 H6 H 0.396527120 0.718813950 0.226365150 H7 H 0.471578350 0.777742820 0.070185810 H8 H 0.466466750 0.677629630 0.316196710 H9 H 0.434084900 0.910185620 0.046228850 H10 H 0.505613530 0.868030080 0.138093640 H11 H 0.497672880 0.760833380 0.377357850 H12 H 0.553210250 0.967863760 0.311655730 H13 H 0.474839320 0.136168610 -0.021376320 H14 H 0.356896250 1.083474280 0.059505980 H15 H 0.455393650 0.056495530 0.071419810 H16 H 0.340274710 0.981099300 0.150359990 H17 H 0.531890590 0.868272030 0.396480110 O1 O 0.399682180 1.039458740 0.019346540 O2 O 0.538591220 0.957659900 0.197766180 O3 O 0.483144140 0.369169800 -0.037871750 #END data_TH1_02167 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 10.4093 _cell_length_b 12.7848 _cell_length_c 25.0976 _cell_angle_alpha 90.0 _cell_angle_beta 54.2038 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.477447160 0.051416490 0.272912850 C2 C 0.113455320 0.285371430 0.205654200 C3 C 0.519078550 0.284591380 0.386257310 C4 C 0.234854470 0.062811790 0.268875100 C5 C 0.149580540 0.122095420 0.251861320 C6 C 0.441826500 0.239801400 0.510543930 C7 C 0.541728020 0.227626840 0.289319400 C8 C 0.536327530 0.368757050 0.422552580 C9 C 0.202385820 0.222133790 0.223801530 C10 C 0.465039470 0.184312250 0.413687960 C11 C -0.072901470 0.138325880 0.246573130 C12 C 0.341758880 0.262369380 0.212913590 C13 C 0.642874510 0.049430640 0.208147150 C14 C 0.449156550 0.105086810 0.378825110 C15 C 0.577557570 0.236121220 0.221121610 C16 C 0.425135110 0.204621810 0.229490570 C17 C 0.886011560 -0.026314950 0.117922650 C18 C 0.370817310 0.104260910 0.257631080 C19 C 0.735170400 -0.038016070 0.177877120 C20 C 0.487338940 0.127254970 0.317427670 C21 C 1.100525880 0.086454090 0.026139320 C22 C 0.557163050 0.304854250 0.323416550 C23 C 0.844596620 0.161031180 0.121458250 C24 C 0.697346910 0.149760610 0.179978030 C25 C 0.941668480 0.073149190 0.089346410 C26 C 1.128609440 -0.103815340 0.028040880 C27 C 0.493089310 0.337791960 0.487004520 C28 C -0.028636790 0.234939960 0.219450190 C29 C 1.189171120 -0.010483510 -0.002041940 N1 N 0.427646200 0.164605540 0.475540030 N2 N 0.012362280 0.082715060 0.262532480 N3 N 0.981809670 -0.112656520 0.086211960 H1 H 0.435476930 -0.026008950 0.294626320 H2 H 0.389004040 0.092797080 0.495072550 H3 H 0.193087830 -0.014311680 0.290506270 H4 H -0.025208240 0.011120430 0.282618970 H5 H 0.379254290 0.339613320 0.191244280 H6 H 0.407355140 0.027953780 0.400433910 H7 H 0.619456720 0.313433110 0.199445870 H8 H 0.693333680 -0.115125590 0.199520770 H9 H 0.598440690 0.382833750 0.303669340 H10 H 0.890874070 0.236505880 0.098192590 H11 H 0.941747570 -0.183751160 0.106748010 H12 H 1.305732200 -0.006048710 -0.048049700 H13 H -0.098629270 0.276970810 0.207373860 H14 H 0.503026550 0.395566160 0.515894690 H15 H -0.178048450 0.099603380 0.257168340 H16 H 0.409177260 0.215362330 0.558302350 H17 H 1.192693460 -0.176644170 0.007853500 O1 O 0.583207450 0.456692270 0.399485190 O2 O 1.151198040 0.172513580 0.000445750 O3 O 0.157532110 0.372759680 0.181159240 #END data_TH1_02168 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 48.0227 _cell_length_b 12.1092 _cell_length_c 13.2386 _cell_angle_alpha 90.0 _cell_angle_beta 72.5076 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.342343550 1.209780500 0.631348390 C2 C 0.303138980 1.435631180 0.312386470 C3 C 0.423314570 1.072708970 0.433594220 C4 C 0.323330030 1.388206900 0.566584290 C5 C 0.313928050 1.440252210 0.487285000 C6 C 0.475459720 1.100703460 0.482250560 C7 C 0.371435670 1.105417050 0.476843420 C8 C 0.450403910 1.023155360 0.361883680 C9 C 0.313016390 1.381624830 0.396531120 C10 C 0.423798630 1.132537830 0.524201870 C11 C 0.296229120 1.602755780 0.421986640 C12 C 0.321634250 1.270086550 0.385892010 C13 C 0.322162200 1.109466010 0.657961620 C14 C 0.397977510 1.179158030 0.591657190 C15 C 0.340863020 1.099585550 0.464359630 C16 C 0.330817830 1.219156610 0.463205410 C17 C 0.288311300 0.981404980 0.768806910 C18 C 0.331627740 1.278974200 0.553957100 C19 C 0.305925060 1.076476870 0.757844830 C20 C 0.372223200 1.165301790 0.567584540 C21 C 0.268808510 0.820614170 0.689720680 C22 C 0.396658690 1.059969060 0.411099010 C23 C 0.304142000 0.956785440 0.578118900 C24 C 0.321346690 1.049552190 0.567268720 C25 C 0.287301580 0.920999950 0.679143100 C26 C 0.254430630 0.854135560 0.881302250 C27 C 0.476500520 1.042273340 0.393950450 C28 C 0.294836110 1.551148700 0.332865050 C29 C 0.252472970 0.792372340 0.798409430 N1 N 0.450063690 1.144940210 0.546132300 N2 N 0.305440600 1.550015100 0.497524210 N3 N 0.271717220 0.945983910 0.868125160 H1 H 0.342965440 1.255975460 0.701346960 H2 H 0.450359420 1.187779910 0.611007590 H3 H 0.323953660 1.434191230 0.636318990 H4 H 0.306111920 1.591807310 0.562523250 H5 H 0.320684970 1.227255660 0.315100840 H6 H 0.398586510 1.225178600 0.661389640 H7 H 0.340244260 1.053463410 0.394462670 H8 H 0.306550960 1.122505000 0.827552860 H9 H 0.397016710 1.013457970 0.340757370 H10 H 0.302887720 0.908482250 0.510684510 H11 H 0.272473200 0.989330400 0.932173150 H12 H 0.238600790 0.720129690 0.811419340 H13 H 0.287454200 1.595140950 0.274559310 H14 H 0.496937080 1.008316620 0.345012440 H15 H 0.290149270 1.688512130 0.438574450 H16 H 0.494614990 1.115755550 0.507332290 H17 H 0.242462100 0.834451100 0.962584560 O1 O 0.450433810 0.970731670 0.282492920 O2 O 0.267638940 0.766809740 0.612519050 O3 O 0.302198320 1.385936540 0.232663770 #END data_TH1_02169 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 11.2448 _cell_length_b 17.4523 _cell_length_c 38.2378 _cell_angle_alpha 90.0 _cell_angle_beta 57.4838 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.058802720 1.032639910 0.374407860 C2 C -0.501237280 0.917347270 0.432153310 C3 C -0.015763980 1.130089550 0.488211020 C4 C -0.101460660 0.920373580 0.380180240 C5 C -0.239248890 0.894460780 0.394723190 C6 C 0.157364840 1.095318020 0.517582610 C7 C -0.072847210 1.113886470 0.436119660 C8 C -0.047679920 1.165787450 0.527668920 C9 C -0.355452370 0.944025790 0.416669080 C10 C 0.099118480 1.079800820 0.465988530 C11 C -0.394681390 0.792923190 0.401341100 C12 C -0.332327570 1.019990800 0.423939970 C13 C 0.069595670 1.103050070 0.349118100 C14 C 0.128415450 1.046285720 0.428601520 C15 C -0.154191710 1.125394360 0.414895690 C16 C -0.197921010 1.045380410 0.409770760 C17 C 0.171496610 1.186895210 0.290102730 C18 C -0.082143820 0.995018400 0.387769990 C19 C 0.177588470 1.119046870 0.309102010 C20 C 0.042856070 1.063483930 0.414105280 C21 C 0.049311210 1.309311880 0.291930170 C22 C -0.101278090 1.146546940 0.472603520 C23 C -0.051867810 1.219665050 0.352503220 C24 C -0.046096210 1.153473490 0.371096810 C25 C 0.056886150 1.237592960 0.311644410 C26 C 0.275458950 1.270037210 0.230645450 C27 C 0.048657530 1.144102690 0.540443170 C28 C -0.510890350 0.837598060 0.422624140 C29 C 0.168343110 1.321184590 0.249615350 N1 N 0.183082870 1.063711850 0.481425930 N2 N -0.262336120 0.819729370 0.387623460 N3 N 0.278374490 1.204693020 0.249898350 H1 H 0.148088150 0.993756440 0.357437210 H2 H 0.265230030 1.027713960 0.465474030 H3 H -0.012496770 0.881660950 0.363276030 H4 H -0.179036370 0.784362260 0.371915920 H5 H -0.423980900 1.056708350 0.440931240 H6 H 0.217338790 1.007551390 0.411687020 H7 H -0.243343810 1.164216970 0.431843620 H8 H 0.266513090 1.080306320 0.292207590 H9 H -0.188888000 1.185481670 0.490439620 H10 H -0.138622370 1.259870180 0.368247370 H11 H 0.360281930 1.168335510 0.234542840 H12 H 0.169088680 1.372372130 0.233554400 H13 H -0.614193290 0.814706150 0.433066600 H14 H 0.031061670 1.168161500 0.568923270 H15 H -0.399769520 0.733564260 0.393968490 H16 H 0.230018340 1.078546020 0.526573730 H17 H 0.364756650 1.277878450 0.199229360 O1 O -0.147371150 1.209758760 0.547502580 O2 O -0.049699490 1.354258340 0.310199540 O3 O -0.603927400 0.959674530 0.451359180 #END data_TH1_02170 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 +x,-y,1/2+z 3 1/2+x,1/2+y,+z 4 1/2+x,1/2-y,1/2+z _cell_length_a 14.9879 _cell_length_b 22.0659 _cell_length_c 13.8912 _cell_angle_alpha 90.0 _cell_angle_beta 136.1617 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.027546780 0.035473880 0.922155680 C2 C -0.043532640 0.217235270 0.569995040 C3 C 0.069079540 0.151476750 1.202508870 C4 C -0.104639830 0.076434590 0.675167900 C5 C -0.118670360 0.121498360 0.593052940 C6 C -0.075903060 0.133028630 1.256019860 C7 C 0.123880030 0.121321360 1.083101800 C8 C 0.088420580 0.193222690 1.300343270 C9 C -0.029732700 0.169455660 0.655517890 C10 C -0.020244560 0.103590710 1.137918600 C11 C -0.236537730 0.162267950 0.367087280 C12 C 0.073666700 0.171876170 0.801384830 C13 C 0.164929250 0.013477950 1.010837820 C14 C -0.037782630 0.064273560 1.045336720 C15 C 0.193247020 0.123645760 1.040168350 C16 C 0.087510170 0.127935380 0.881694440 C17 C 0.334484710 -0.058606680 1.116008440 C18 C -0.002479140 0.080015330 0.817649860 C19 C 0.203225800 -0.045925420 1.030449140 C20 C 0.033866830 0.073406840 1.018940670 C21 C 0.563846290 -0.024165800 1.270947500 C22 C 0.140873030 0.159649010 1.173438870 C23 C 0.383082410 0.048898190 1.158457540 C24 C 0.255014120 0.061360340 1.074991730 C25 C 0.425175830 -0.011346630 1.180501250 C26 C 0.502802040 -0.131581600 1.220295380 C27 C 0.008322680 0.179906770 1.321541550 C28 C -0.154498250 0.209545130 0.420531110 C29 C 0.594867770 -0.088289160 1.285317950 N1 N -0.090760920 0.095662810 1.166726660 N2 N -0.220345870 0.119243910 0.449482130 N3 N 0.376193750 -0.117849850 1.137904300 H1 H -0.041917630 -0.001485810 0.872685080 H2 H -0.154620000 0.061369090 1.120395750 H3 H -0.173811990 0.039613260 0.625933780 H4 H -0.283872420 0.084890520 0.405008390 H5 H 0.140457580 0.209373780 0.846276130 H6 H -0.106963680 0.027452920 0.996035860 H7 H 0.262600170 0.160552360 1.089563840 H8 H 0.134010650 -0.082729690 0.981164850 H9 H 0.208851920 0.196927000 1.224836340 H10 H 0.455276860 0.084248310 1.209586470 H11 H 0.311135570 -0.151594890 1.091655920 H12 H 0.694244610 -0.100603820 1.349849820 H13 H -0.169916230 0.242855110 0.352589860 H14 H 0.017859380 0.208669560 1.391602790 H15 H -0.319468510 0.155799040 0.256353960 H16 H -0.136201800 0.122437210 1.270466130 H17 H 0.524007500 -0.179439260 1.229731440 O1 O 0.165801160 0.235245680 1.357667970 O2 O 0.644405620 0.016406240 1.328130580 O3 O 0.032968770 0.259420150 0.622493320 #END data_TH1_02171 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 11.4116 _cell_length_b 22.3698 _cell_length_c 26.6151 _cell_angle_alpha 90.0 _cell_angle_beta 92.8153 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.199391960 0.536958440 0.126512760 C2 C 0.018560570 0.722761280 -0.008047500 C3 C 0.296760990 0.643664260 0.256970170 C4 C 0.032564410 0.576674270 0.065983980 C5 C -0.008366490 0.622806240 0.033562990 C6 C 0.223999280 0.613549210 0.352173020 C7 C 0.298593130 0.622158140 0.168078530 C8 C 0.333638650 0.682479850 0.300265630 C9 C 0.060794040 0.673828700 0.026053680 C10 C 0.226681830 0.592760230 0.263583540 C11 C -0.159514060 0.662587590 -0.023070810 C12 C 0.171628070 0.678239650 0.051387350 C13 C 0.317435040 0.521827840 0.104971740 C14 C 0.192243010 0.556265850 0.222260010 C15 C 0.328922340 0.630805680 0.113282750 C16 C 0.211717410 0.633260070 0.083045920 C17 C 0.468169770 0.459235110 0.073416010 C18 C 0.141390860 0.582256860 0.090252400 C19 C 0.356313050 0.465547310 0.093056600 C20 C 0.228214260 0.571162830 0.175237260 C21 C 0.657283650 0.503520530 0.045377840 C22 C 0.332125960 0.657723780 0.208454920 C23 C 0.497007840 0.566551210 0.078597510 C24 C 0.387861750 0.572796900 0.097773200 C25 C 0.539175610 0.509624140 0.066063100 C26 C 0.617968910 0.395714240 0.041943840 C27 C 0.291274270 0.663075760 0.348400340 C28 C -0.097452450 0.712781900 -0.031940000 C29 C 0.690576600 0.442289320 0.033960560 N1 N 0.192011520 0.579038820 0.311372090 N2 N -0.117412900 0.618596940 0.008590190 N3 N 0.509905020 0.403268780 0.061051310 H1 H 0.145090810 0.497619400 0.132060420 H2 H 0.141871170 0.542594120 0.316017630 H3 H -0.021497000 0.537482930 0.071521700 H4 H -0.166754160 0.582050970 0.014021250 H5 H 0.222726150 0.718082260 0.044809770 H6 H 0.138155030 0.517076940 0.227767970 H7 H 0.383136950 0.670087560 0.107746440 H8 H 0.302206260 0.426371460 0.098590250 H9 H 0.386039630 0.697202840 0.204617560 H10 H 0.553788830 0.604443420 0.072496050 H11 H 0.458950940 0.367275540 0.066344030 H12 H 0.775572770 0.434857790 0.018797010 H13 H -0.133172900 0.746786440 -0.057197330 H14 H 0.315104290 0.689460730 0.381389260 H15 H -0.245812090 0.654387280 -0.040477140 H16 H 0.191715610 0.598439170 0.387602800 H17 H 0.641177940 0.349924980 0.033692160 O1 O 0.394698540 0.727058200 0.295269420 O2 O 0.720524230 0.546902870 0.038705600 O3 O 0.077533310 0.767608470 -0.015077560 #END data_TH1_02172 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,1/2+z 3 1/2-x,+y,1/2+z 4 1/2+x,-y,+z _cell_length_a 14.9354 _cell_length_b 16.1357 _cell_length_c 12.6954 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.962513860 0.801203010 0.080951500 C2 C 1.062096780 1.117496170 0.263571210 C3 C 0.844897800 0.683919260 0.353155090 C4 C 0.959372520 0.961554360 0.072710260 C5 C 0.984846450 1.037209860 0.119518050 C6 C 0.676050390 0.610652630 0.344113300 C7 C 0.964394410 0.757998540 0.266151820 C8 C 0.808496490 0.644592230 0.450043810 C9 C 1.034844310 1.038098370 0.213488620 C10 C 0.795635370 0.684407160 0.258644190 C11 C 0.984685880 1.186241670 0.117172120 C12 C 1.059155270 0.962309280 0.260285590 C13 C 1.052549030 0.757125410 0.069919270 C14 C 0.830815800 0.721869100 0.167237530 C15 C 1.054909700 0.801151080 0.254654800 C16 C 1.034348610 0.888410210 0.214715350 C17 C 1.169988690 0.681884500 -0.016947180 C18 C 0.984148560 0.888389040 0.120337800 C19 C 1.085157830 0.720156340 -0.020003240 C20 C 0.914231880 0.758053180 0.171747340 C21 C 1.310239830 0.641229790 0.080667390 C22 C 0.929952670 0.721402770 0.355287330 C23 C 1.185572690 0.719693070 0.167103070 C24 C 1.102788600 0.757072470 0.164268230 C25 C 1.220700700 0.681395040 0.076496130 C26 C 1.286759850 0.606523230 -0.105482520 C27 C 0.719909020 0.608030930 0.437434420 C28 C 1.032734080 1.191440650 0.207412720 C29 C 1.338900100 0.603855180 -0.018258480 N1 N 0.711949960 0.647472910 0.256788050 N2 N 0.961001080 1.111891950 0.073660000 N3 N 1.204726930 0.644138660 -0.105987470 H1 H 0.923778360 0.801225050 0.008138420 H2 H 0.676818360 0.647893160 0.189077680 H3 H 0.920786580 0.961548430 0.000184940 H4 H 0.925221510 1.111109820 0.006426110 H5 H 1.097633980 0.965100530 0.332597170 H6 H 0.792256280 0.721906190 0.094692690 H7 H 1.093580440 0.801129550 0.327362330 H8 H 1.046554640 0.720184480 -0.092515850 H9 H 0.966185050 0.719980660 0.429250640 H10 H 1.226258160 0.718246230 0.237788160 H11 H 1.168325380 0.644562010 -0.172762960 H12 H 1.403500840 0.573612280 -0.020364000 H13 H 1.050431940 1.251207390 0.239877910 H14 H 0.689710020 0.578439340 0.505118000 H15 H 0.962295360 1.240479450 0.074349960 H16 H 0.610209470 0.583835460 0.333240700 H17 H 1.306919310 0.579111000 -0.179667190 O1 O 0.850400130 0.643542510 0.533210020 O2 O 1.355468970 0.640122390 0.161385150 O3 O 1.105668980 1.119571870 0.345510440 #END data_TH1_02173 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,+y,1/2-z 4 1/2-x,1/2-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,-y,1/2+z 8 1/2+x,1/2+y,1/2-z _cell_length_a 22.3784 _cell_length_b 13.4816 _cell_length_c 28.1916 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.858286950 0.151653240 0.525512460 C2 C 0.748057650 0.367394440 0.680493180 C3 C 1.031533070 0.291925060 0.523922060 C4 C 0.800545480 0.149091350 0.605120550 C5 C 0.774241000 0.204161060 0.642160820 C6 C 1.136515850 0.180656320 0.524798440 C7 C 0.923654730 0.297634830 0.524044600 C8 C 1.089704130 0.345224390 0.523319500 C9 C 0.775649520 0.308530640 0.641632440 C10 C 1.029132120 0.187620320 0.524908790 C11 C 0.720705980 0.207638830 0.716109800 C12 C 0.803727920 0.357376080 0.603563050 C13 C 0.827498630 0.195422210 0.481912680 C14 C 0.973719960 0.137853800 0.525466020 C15 C 0.861504570 0.344502490 0.523698070 C16 C 0.829426590 0.303749750 0.567382160 C17 C 0.773719850 0.194564700 0.408202160 C18 C 0.827695430 0.198968520 0.568343160 C19 C 0.800188270 0.142572540 0.446174210 C20 C 0.921871100 0.192857620 0.525031830 C21 C 0.747369240 0.354530160 0.366907300 C22 C 0.977778370 0.346081110 0.523499790 C23 C 0.803369880 0.350821880 0.443815080 C24 C 0.829229230 0.300201890 0.480902660 C25 C 0.775128740 0.298896320 0.406767560 C26 C 0.719847410 0.191981680 0.334399150 C27 C 1.141954110 0.280695820 0.523845320 C28 C 0.720497240 0.308044960 0.717757310 C29 C 0.719631860 0.292174920 0.330868850 N1 N 1.082107070 0.134525430 0.525323970 N2 N 0.746589660 0.156297360 0.679677280 N3 N 0.745901190 0.143663730 0.371691040 H1 H 0.856940450 0.070811560 0.526274260 H2 H 1.080283990 0.059898030 0.526029410 H3 H 0.799215930 0.068566060 0.605866290 H4 H 0.745637410 0.081613570 0.679984080 H5 H 0.804060490 0.437769430 0.604204290 H6 H 0.972357000 0.057330510 0.526225010 H7 H 0.862853100 0.425221810 0.522939560 H8 H 0.798858430 0.062048170 0.446942210 H9 H 0.981145870 0.426277180 0.522736640 H10 H 0.803697280 0.431100790 0.441666280 H11 H 0.744946480 0.069012550 0.372789680 H12 H 0.698647000 0.328223490 0.300916010 H13 H 0.699646530 0.346523890 0.747070940 H14 H 1.185644240 0.314985850 0.523452950 H15 H 0.700453840 0.162304800 0.743456390 H16 H 1.174810340 0.131523030 0.525200750 H17 H 0.699471310 0.144442910 0.307982620 O1 O 1.092734510 0.436117700 0.522470680 O2 O 0.748143170 0.445483640 0.365004160 O3 O 0.748835170 0.458434060 0.680685440 #END data_TH1_02174 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,1/2+y,1/2-z 4 1/2-x,-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,1/2-y,1/2+z 8 1/2+x,+y,1/2-z _cell_length_a 20.4986 _cell_length_b 20.4407 _cell_length_c 17.6834 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.803315670 0.023689510 0.107398540 C2 C 0.999346110 -0.147566200 -0.021960830 C3 C 0.889243070 0.058288190 0.326464560 C4 C 0.881200250 -0.004245220 -0.003311860 C5 C 0.928758960 -0.047028950 -0.032853960 C6 C 0.904777270 0.184575790 0.383163570 C7 C 0.853065090 -0.013190630 0.226108040 C8 C 0.919236260 0.066577430 0.402430190 C9 C 0.949233030 -0.102100510 0.008613720 C10 C 0.869003980 0.112737650 0.283763030 C11 C 1.002300540 -0.076051520 -0.133365870 C12 C 0.921566210 -0.113959130 0.080142680 C13 C 0.747366050 -0.023299150 0.124904000 C14 C 0.840611290 0.104301600 0.211794700 C15 C 0.840323950 -0.077756080 0.185182630 C16 C 0.875145240 -0.072253940 0.109066780 C17 C 0.637374930 -0.063731420 0.124338450 C18 C 0.855012670 -0.017126730 0.066837510 C19 C 0.683239430 -0.015594900 0.103478480 C20 C 0.832947560 0.041903580 0.183812400 C21 C 0.608793460 -0.169945900 0.188740520 C22 C 0.880764660 -0.004863470 0.296341120 C23 C 0.722606850 -0.125364080 0.187471570 C24 C 0.767437490 -0.078430400 0.167165950 C25 C 0.656721030 -0.118865730 0.166416960 C26 C 0.526895690 -0.103307160 0.123090280 C27 C 0.925269140 0.134341250 0.427101230 C28 C 1.024119940 -0.129825460 -0.096444680 C29 C 0.542267930 -0.157447450 0.163494630 N1 N 0.877412700 0.174825520 0.313555170 N2 N 0.956084460 -0.035476250 -0.103222010 N3 N 0.572501730 -0.057464680 0.103705490 H1 H 0.787804270 0.066216690 0.074793130 H2 H 0.862894930 0.213715890 0.282903710 H3 H 0.865737390 0.038121740 -0.035769570 H4 H 0.941364970 0.003960060 -0.132793060 H5 H 0.938371860 -0.156760280 0.110646840 H6 H 0.825153630 0.146647510 0.179296900 H7 H 0.855815940 -0.120216130 0.217741090 H8 H 0.667804210 0.026773430 0.071005480 H9 H 0.896848490 -0.045762910 0.330620750 H10 H 0.735937990 -0.168363770 0.219851290 H11 H 0.558766990 -0.017974560 0.073598480 H12 H 0.505071060 -0.192826320 0.177957200 H13 H 1.060737160 -0.160971580 -0.121800330 H14 H 0.946735070 0.143648330 0.481927270 H15 H 1.020119780 -0.062095680 -0.188730000 H16 H 0.908855960 0.235227710 0.400532560 H17 H 0.477754260 -0.093192400 0.103844780 O1 O 0.937212400 0.019725170 0.440524480 O2 O 0.624694260 -0.218358690 0.225441960 O3 O 1.017856300 -0.195830170 0.013331830 #END data_TH1_02175 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 36.6186 _cell_length_b 10.8394 _cell_length_c 22.7246 _cell_angle_alpha 90.0 _cell_angle_beta 39.9868 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.097721130 1.001239900 0.091805970 C2 C 0.164361390 0.872551080 0.247437670 C3 C 0.082308770 0.637047850 0.035975840 C4 C 0.082326780 1.023776480 0.223148590 C5 C 0.099786520 0.990269370 0.258754580 C6 C -0.014743870 0.565399080 0.094329410 C7 C 0.133490010 0.793158240 0.027041620 C8 C 0.079909830 0.510063020 0.014300070 C9 C 0.145565140 0.908547290 0.210575040 C10 C 0.036774740 0.719821100 0.084835390 C11 C 0.088030450 1.006559250 0.378107600 C12 C 0.173771820 0.860548230 0.126177100 C13 C 0.153070250 1.049307820 -0.003147770 C14 C 0.039512740 0.840026260 0.104998800 C15 C 0.182455660 0.850010390 0.001412050 C16 C 0.156788380 0.893144150 0.091322280 C17 C 0.214327850 1.190562620 -0.129803620 C18 C 0.110754250 0.975306980 0.140395570 C19 C 0.160145370 1.159855410 -0.040829780 C20 C 0.087468050 0.875374540 0.076153950 C21 C 0.317881180 1.140999950 -0.273363840 C22 C 0.130743880 0.675873750 0.007420180 C23 C 0.251981320 0.997313940 -0.139131410 C24 C 0.199128790 0.967187300 -0.052302700 C25 C 0.260548700 1.109613410 -0.179487690 C26 C 0.274911670 1.333356430 -0.255837220 C27 C 0.027515570 0.481348550 0.047646810 C28 C 0.131684460 0.928497820 0.335283010 C29 C 0.321098270 1.259721100 -0.307260570 N1 N -0.010835460 0.681347820 0.112850120 N2 N 0.072101240 1.037333770 0.341804250 N3 N 0.222885640 1.301006690 -0.169698570 H1 H 0.062199080 1.064630240 0.129700960 H2 H -0.043366080 0.740727130 0.147800590 H3 H 0.046945110 1.086912150 0.260873980 H4 H 0.039354400 1.095787430 0.376163770 H5 H 0.208842610 0.797858760 0.090780200 H6 H 0.004140310 0.903199230 0.142743520 H7 H 0.217921030 0.786708170 -0.036421740 H8 H 0.124752940 1.222972510 -0.003067430 H9 H 0.165068470 0.609971200 -0.030061320 H10 H 0.288417590 0.937011490 -0.179161960 H11 H 0.189753100 1.358788620 -0.134024310 H12 H 0.361691460 1.287908870 -0.375197550 H13 H 0.143260790 0.905944520 0.365776070 H14 H 0.023144900 0.390329390 0.034074180 H15 H 0.063275290 1.049021330 0.443380000 H16 H -0.053966110 0.545751280 0.119633090 H17 H 0.276479930 1.421851260 -0.279854980 O1 O 0.119159860 0.436527090 -0.028201670 O2 O 0.358711070 1.071642820 -0.317800380 O3 O 0.204165990 0.801401500 0.206481010 #END data_TH1_02176 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,1/2+z 3 1/2-x,+y,1/2+z 4 1/2+x,-y,+z _cell_length_a 20.3034 _cell_length_b 9.4787 _cell_length_c 14.3345 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.704396380 0.654359560 0.984685170 C2 C 0.822807560 1.200973600 0.914603500 C3 C 0.576697690 0.624272560 0.744989830 C4 C 0.809283310 0.808097030 0.969227710 C5 C 0.836217960 0.942661630 0.951835760 C6 C 0.576629970 0.386215820 0.630814760 C7 C 0.619562550 0.747236120 0.879507240 C8 C 0.531367360 0.621102020 0.663537000 C9 C 0.794969550 1.058571100 0.933040570 C10 C 0.618794300 0.510050100 0.764512270 C11 C 0.931354050 1.091986180 0.936360780 C12 C 0.726306780 1.038414360 0.931811190 C13 C 0.656659770 0.685400750 1.064462100 C14 C 0.661571510 0.514187150 0.841951050 C15 C 0.627082700 0.866875010 0.950114560 C16 C 0.699931470 0.907154370 0.948766010 C17 C 0.605457600 0.655073600 1.214137270 C18 C 0.741906480 0.791640020 0.967555460 C19 C 0.652510850 0.612720310 1.147433400 C20 C 0.661584180 0.631813970 0.898332790 C21 C 0.513505030 0.815492750 1.266166230 C22 C 0.577842200 0.743010250 0.803897280 C23 C 0.568744240 0.842048390 1.110914840 C24 C 0.614636430 0.800855860 1.045728120 C25 C 0.563314680 0.769865650 1.196355210 C26 C 0.554865150 0.622786090 1.364324190 C27 C 0.534941910 0.492377460 0.608156390 C28 C 0.894485820 1.207735850 0.917849180 C29 C 0.512888130 0.732165370 1.351611780 N1 N 0.617559470 0.393345350 0.706413900 N2 N 0.903770720 0.962812890 0.952977140 N3 N 0.599996150 0.584229900 1.298277480 H1 H 0.736806240 0.565272830 0.999172740 H2 H 0.647721830 0.311735000 0.720514650 H3 H 0.841548330 0.719330830 0.983658480 H4 H 0.933192180 0.879726960 0.966435720 H5 H 0.695898970 1.129750550 0.917114510 H6 H 0.693862970 0.425474960 0.856408740 H7 H 0.594722360 0.955825070 0.935641400 H8 H 0.684797990 0.523981880 1.161839640 H9 H 0.544837370 0.829185230 0.786979470 H10 H 0.535584070 0.929953870 1.099344890 H11 H 0.630200310 0.502122000 1.310853570 H12 H 0.477724740 0.760074440 1.405199760 H13 H 0.917778020 1.308493830 0.904988300 H14 H 0.503163900 0.483573620 0.547882080 H15 H 0.984651270 1.094964220 0.939076580 H16 H 0.579974180 0.289811540 0.590517440 H17 H 0.555135800 0.559682160 1.427321400 O1 O 0.494303790 0.719638990 0.645333110 O2 O 0.476300740 0.915282050 1.251960640 O3 O 0.787670400 1.303339970 0.898049970 #END data_TH1_02177 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,+y,1/2-z 4 1/2-x,1/2-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,-y,1/2+z 8 1/2+x,1/2+y,1/2-z _cell_length_a 35.8196 _cell_length_b 10.8707 _cell_length_c 13.2949 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.658515780 0.011623170 0.267174230 C2 C 0.517491480 -0.185231000 0.408645900 C3 C 0.701528190 0.159059720 0.545237670 C4 C 0.612330310 -0.171158540 0.278523230 C5 C 0.577815830 -0.215678610 0.314238530 C6 C 0.773388380 0.103673280 0.611764840 C7 C 0.653030950 0.135861940 0.420442600 C8 C 0.714526690 0.213158430 0.641813990 C9 C 0.553956460 -0.139304800 0.370593380 C10 C 0.724814630 0.081525240 0.488207560 C11 C 0.533576390 -0.381236860 0.328000730 C12 C 0.565014020 -0.017598390 0.390915170 C13 C 0.646558430 0.126495280 0.209355590 C14 C 0.712200120 0.030748700 0.396726250 C15 C 0.614925240 0.154649820 0.371178850 C16 C 0.598690610 0.026008810 0.356121490 C17 C 0.643244510 0.266537240 0.069951370 C18 C 0.622388950 -0.051646010 0.299607360 C19 C 0.656779560 0.156447980 0.112556590 C20 C 0.676698310 0.058142020 0.363895140 C21 C 0.605193500 0.461106960 0.081227270 C22 C 0.665390710 0.185341870 0.509709870 C23 C 0.609688470 0.311658790 0.224111300 C24 C 0.622873490 0.204251340 0.265818220 C25 C 0.619639800 0.344778880 0.125362410 C26 C 0.640321740 0.405510550 -0.070571250 C27 C 0.752425480 0.178837240 0.670174610 C28 C 0.509355940 -0.312663390 0.382559400 C29 C 0.617551500 0.484756890 -0.021413620 N1 N 0.760363170 0.055824160 0.523364820 N2 N 0.566863030 -0.335417030 0.294378790 N3 N 0.652993350 0.299376960 -0.027207340 H1 H 0.676789450 -0.048335030 0.223579920 H2 H 0.776978190 0.000324940 0.482435830 H3 H 0.630541120 -0.230851770 0.235099990 H4 H 0.583979720 -0.389904860 0.254046220 H5 H 0.546023080 0.038849920 0.434500620 H6 H 0.730392280 -0.028979190 0.353277970 H7 H 0.596680410 0.214513810 0.414714210 H8 H 0.674983990 0.096708760 0.069156200 H9 H 0.648152390 0.245346060 0.555358090 H10 H 0.591478240 0.373857990 0.264784790 H11 H 0.669886720 0.243256110 -0.066718060 H12 H 0.607999220 0.568007250 -0.057773400 H13 H 0.483230320 -0.351567920 0.408084740 H14 H 0.763526010 0.215221950 0.739733200 H15 H 0.528014200 -0.476038500 0.307883490 H16 H 0.801594090 0.077163020 0.631594430 H17 H 0.649792960 0.421520190 -0.146829790 O1 O 0.694641160 0.280935640 0.692635080 O2 O 0.584593930 0.530566500 0.128328880 O3 O 0.496305410 -0.120090430 0.457934250 #END data_TH1_02178 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,1/2+z 3 1/2-x,+y,1/2+z 4 1/2+x,-y,+z _cell_length_a 28.3362 _cell_length_b 13.0948 _cell_length_c 12.1421 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.982798680 0.802222360 0.669814350 C2 C 0.959256720 0.548202870 0.282429880 C3 C 0.886261740 1.046067150 0.590370540 C4 C 0.966283820 0.624162480 0.585338970 C5 C 0.960790780 0.564929950 0.489213690 C6 C 0.817765560 1.110857020 0.739602920 C7 C 0.951111060 0.933560640 0.546256830 C8 C 0.854169900 1.130579500 0.557469400 C9 C 0.964974120 0.609895900 0.384379810 C10 C 0.882382530 0.999407080 0.694403560 C11 C 0.945652070 0.402032550 0.404843060 C12 C 0.974731910 0.715024230 0.376680220 C13 C 1.031162040 0.850737300 0.651028930 C14 C 0.913008230 0.919338460 0.724739820 C15 C 0.990696810 0.887179460 0.477026350 C16 C 0.980102250 0.772955080 0.470408980 C17 C 1.110598560 0.900295830 0.694519990 C18 C 0.975816600 0.726849360 0.575183730 C19 C 1.068061820 0.851999610 0.724817690 C20 C 0.946840230 0.887362710 0.650987010 C21 C 1.160045020 0.997719660 0.557617110 C22 C 0.921190540 1.011701510 0.516791650 C23 C 1.077022530 0.944010420 0.516865280 C24 C 1.035479370 0.896912990 0.546296560 C25 C 1.115360690 0.946563010 0.590483010 C26 C 1.190072950 0.949183180 0.739804010 C27 C 0.819610770 1.158951590 0.640940680 C28 C 0.949232510 0.440497250 0.301632290 C29 C 1.196965960 0.995074770 0.641139130 N1 N 0.847973410 1.033388400 0.766636660 N2 N 0.951175420 0.461460370 0.496532270 N3 N 1.148385730 0.902937460 0.766800210 H1 H 0.979485630 0.766609360 0.750630130 H2 H 0.845261380 0.999893190 0.841032790 H3 H 0.962985140 0.588720300 0.665853590 H4 H 0.948194280 0.429446770 0.571627680 H5 H 0.977733540 0.747338040 0.294785530 H6 H 0.909721160 0.883842320 0.805229460 H7 H 0.994001040 0.922739760 0.396332530 H8 H 1.064749080 0.816525130 0.805312610 H9 H 0.923263880 1.049200440 0.437347380 H10 H 1.081810050 0.980324710 0.437419290 H11 H 1.144900090 0.869784380 0.841199120 H12 H 1.230360160 1.031027750 0.622232640 H13 H 0.944676060 0.391497300 0.230718890 H14 H 0.795211280 1.219989320 0.621997910 H15 H 0.938231770 0.322235270 0.420729330 H16 H 0.792343360 1.130873890 0.802630110 H17 H 1.217080630 0.946447880 0.802867200 O1 O 0.856980850 1.172221170 0.467136060 O2 O 1.164887010 1.038519050 0.467305460 O3 O 0.962757640 0.585997590 0.190278890 #END data_TH1_02179 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,-z _cell_length_a 14.5192 _cell_length_b 14.1227 _cell_length_c 37.8131 _cell_angle_alpha 90.0 _cell_angle_beta 154.8333 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.224884180 1.211629780 0.740587350 C2 C 0.957949970 1.391135190 1.063905460 C3 C 0.268161260 1.341125470 0.652545460 C4 C 0.578612620 1.196091010 0.899868910 C5 C 0.754521490 1.242325870 0.977348850 C6 C 0.263492880 1.232702380 0.589327410 C7 C 0.255881360 1.349099350 0.712053680 C8 C 0.283620930 1.390512180 0.623278450 C9 C 0.773177220 1.341594350 0.982549380 C10 C 0.251472520 1.241858880 0.648627760 C11 C 1.084289020 1.233457020 1.125634630 C12 C 0.613605250 1.394278390 0.909236120 C13 C 0.031540170 1.261896130 0.690218270 C14 C 0.236870890 1.195772720 0.676545450 C15 C 0.255627060 1.395191250 0.748514150 C16 C 0.441811390 1.349273600 0.833562160 C17 C -0.310525300 1.275767700 0.601116690 C18 C 0.424997230 1.249542840 0.829206060 C19 C -0.144956900 1.218811420 0.644266840 C20 C 0.239180370 1.249368890 0.707768650 C21 C -0.469581780 1.435956840 0.559618000 C22 C 0.270108380 1.393959010 0.684773660 C23 C -0.113613860 1.417110970 0.652344290 C24 C 0.048131220 1.361634340 0.694495830 C25 C -0.295994790 1.375164890 0.604858550 C26 C -0.653368320 1.288018180 0.511804930 C27 C 0.279874820 1.327836300 0.591361010 C28 C 1.111829270 1.328600920 1.134955670 C29 C -0.649398390 1.383901570 0.512796860 N1 N 0.249604340 1.190053850 0.616883510 N2 N 0.911832740 1.190665420 1.049604590 N3 N -0.490209230 1.234687890 0.554328920 H1 H 0.212002800 1.134681250 0.737265170 H2 H 0.237647880 1.119033730 0.614137150 H3 H 0.565723570 1.119445710 0.896532300 H4 H 0.898166510 1.119643460 1.045738310 H5 H 0.632640800 1.470569740 0.915337170 H6 H 0.224038160 1.119127720 0.673248530 H7 H 0.268499270 1.472022850 0.751832530 H8 H -0.157744570 1.142162960 0.640966250 H9 H 0.283116470 1.470246000 0.686947350 H10 H -0.107279270 1.493801120 0.653958050 H11 H -0.500271330 1.163552980 0.551738300 H12 H -0.781007270 1.424114010 0.478493230 H13 H 1.250018450 1.360341250 1.195958060 H14 H 0.290611300 1.359460810 0.569101270 H15 H 1.196855220 1.185874520 1.177673740 H16 H 0.260456280 1.185014860 0.565841850 H17 H -0.785547660 1.248121060 0.477389130 O1 O 0.298335560 1.476990790 0.626197600 O2 O -0.459938130 1.522738130 0.562079950 O3 O 0.977132350 1.477617150 1.069737630 #END data_TH1_02180 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,+y,1/2-z 4 1/2-x,1/2-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,-y,1/2+z 8 1/2+x,1/2+y,1/2-z _cell_length_a 25.0933 _cell_length_b 18.8234 _cell_length_c 11.2432 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.445014660 0.274499860 0.481331370 C2 C 0.381409760 0.354668180 0.958725030 C3 C 0.300488430 0.172575910 0.362810880 C4 C 0.436687470 0.371377900 0.643845120 C5 C 0.420729050 0.388813870 0.760493460 C6 C 0.252648330 0.208844270 0.147446730 C7 C 0.371639350 0.189568990 0.504674400 C8 C 0.250711590 0.135244850 0.327537690 C9 C 0.398382450 0.336908530 0.835543510 C10 C 0.323213550 0.225120330 0.289596660 C11 C 0.411706680 0.475919600 0.915671500 C12 C 0.392143060 0.267187770 0.792571020 C13 C 0.482653380 0.212077890 0.503305500 C14 C 0.370430540 0.260171080 0.323923570 C15 C 0.403812100 0.177583620 0.618265360 C16 C 0.407693730 0.250074410 0.678746260 C17 C 0.563021240 0.143498470 0.487111180 C18 C 0.430083790 0.302702500 0.604295520 C19 C 0.533359580 0.204716250 0.458119800 C20 C 0.394048100 0.242232700 0.430323400 C21 C 0.572124310 0.025859390 0.592283530 C22 C 0.325554570 0.155412500 0.471024130 C23 C 0.489302620 0.099686650 0.605905920 C24 C 0.460293340 0.159398280 0.577699900 C25 C 0.541224340 0.090642890 0.561098660 C26 C 0.643866360 0.075681790 0.469650280 C27 C 0.228751860 0.157869980 0.213663280 C28 C 0.389968820 0.428574940 0.992324070 C29 C 0.625274530 0.022907390 0.540246150 N1 N 0.298454280 0.241898850 0.183156500 N2 N 0.426808240 0.457385210 0.803019390 N3 N 0.614125330 0.134449690 0.443137820 H1 H 0.462284320 0.315127670 0.423927600 H2 H 0.314784480 0.279511650 0.130907160 H3 H 0.453889540 0.411830570 0.586636180 H4 H 0.442804110 0.494440780 0.749163530 H5 H 0.374808030 0.228464040 0.852535070 H6 H 0.387646680 0.300643040 0.266773810 H7 H 0.386564570 0.137018840 0.675579530 H8 H 0.550548360 0.245192350 0.400937320 H9 H 0.307063470 0.114730990 0.525371630 H10 H 0.473663750 0.058037240 0.662608450 H11 H 0.629642430 0.172336240 0.390212710 H12 H 0.649776120 -0.022933220 0.559567120 H13 H 0.378423620 0.444877580 1.080895180 H14 H 0.192524940 0.132706340 0.182979350 H15 H 0.418376100 0.531032750 0.939041690 H16 H 0.236926550 0.226345000 0.062641280 H17 H 0.683236870 0.074422600 0.430203580 O1 O 0.230272150 0.089297420 0.390155010 O2 O 0.553817620 -0.020833440 0.656618410 O3 O 0.361829340 0.310172570 1.025509880 #END data_TH1_02181 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 17.7335 _cell_length_b 13.2478 _cell_length_c 44.8246 _cell_angle_alpha 90.0 _cell_angle_beta 42.6545 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.381138290 0.756864280 0.130930830 C2 C 0.115022620 0.516040780 0.289507100 C3 C 0.285615100 0.621560410 0.075016800 C4 C 0.239867850 0.748307060 0.215599920 C5 C 0.176404620 0.687188350 0.253398430 C6 C 0.214550950 0.738769530 0.047689850 C7 C 0.351334630 0.611367500 0.106729650 C8 C 0.253980620 0.569837780 0.056026520 C9 C 0.181557840 0.581268050 0.249880090 C10 C 0.280054300 0.727323790 0.079214860 C11 C 0.045386420 0.673292500 0.331869680 C12 C 0.251039760 0.536998450 0.208041980 C13 C 0.498499690 0.715975480 0.101852580 C14 C 0.310272190 0.775574190 0.097264680 C15 C 0.392141780 0.561267450 0.123537030 C16 C 0.313035510 0.596531000 0.171114890 C17 C 0.694493410 0.722827310 0.055105060 C18 C 0.307101530 0.702808510 0.175106080 C19 C 0.591847890 0.772518520 0.080884690 C20 C 0.345374700 0.717635900 0.110758450 C21 C 0.809435320 0.563811650 0.023722160 C22 C 0.321813050 0.564404750 0.089103250 C23 C 0.604794230 0.561334610 0.072647120 C24 C 0.504542530 0.609704950 0.097819980 C25 C 0.701651900 0.617045960 0.050817970 C26 C 0.890669030 0.731438640 0.008350460 C27 C 0.217988960 0.637459040 0.042734790 C28 C 0.046521570 0.571092340 0.330776090 C29 C 0.903267240 0.630027920 0.002867000 N1 N 0.244396370 0.783370510 0.065324910 N2 N 0.107932810 0.730539080 0.294616300 N3 N 0.789953070 0.777455480 0.033581050 H1 H 0.376521530 0.838857660 0.134030640 H2 H 0.240483090 0.859037320 0.068359050 H3 H 0.235291080 0.829981510 0.218673020 H4 H 0.104369320 0.806342680 0.297057000 H5 H 0.253145720 0.455263990 0.206443580 H6 H 0.305686490 0.857243780 0.100358830 H7 H 0.396744320 0.479398080 0.120442540 H8 H 0.587221990 0.854189550 0.083976780 H9 H 0.325171520 0.483149420 0.085423840 H10 H 0.613077960 0.480025180 0.068683680 H11 H 0.784638690 0.853138140 0.036694110 H12 H 0.984069830 0.595869310 -0.017310740 H13 H -0.003919550 0.527906330 0.360829450 H14 H 0.193829850 0.604438220 0.028669070 H15 H -0.004949960 0.715499790 0.362208400 H16 H 0.188049520 0.790197000 0.038009400 H17 H 0.959390750 0.781835040 -0.006876920 O1 O 0.258230390 0.477710240 0.052101480 O2 O 0.817397970 0.471648150 0.019564380 O3 O 0.118345800 0.423557850 0.287125600 #END data_TH1_02182 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,-z _cell_length_a 17.5654 _cell_length_b 17.5073 _cell_length_c 11.4063 _cell_angle_alpha 90.0 _cell_angle_beta 73.6591 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.337790350 1.304653680 0.454329000 C2 C 0.387818710 1.593912240 0.669156110 C3 C 0.567664910 1.275296860 0.194711140 C4 C 0.330219950 1.385353160 0.647578360 C5 C 0.343212080 1.456582190 0.696352120 C6 C 0.652832470 1.139756580 0.182380590 C7 C 0.450192410 1.349407540 0.287637110 C8 C 0.646552670 1.269153540 0.102940430 C9 C 0.373874820 1.518527810 0.618775570 C10 C 0.536251980 1.214295860 0.273935280 C11 C 0.337947030 1.535023250 0.871541700 C12 C 0.391462560 1.508450570 0.491547590 C13 C 0.284958280 1.326932610 0.373912690 C14 C 0.461377560 1.220746650 0.360598280 C15 C 0.394527540 1.418243330 0.308965270 C16 C 0.378823630 1.438971440 0.443781730 C17 C 0.172584620 1.320427900 0.293577100 C18 C 0.347997600 1.377229490 0.522703690 C19 C 0.214296160 1.292855430 0.373944210 C20 C 0.419328320 1.287716980 0.366649230 C21 C 0.159129300 1.411410430 0.129289890 C22 C 0.523279290 1.343007830 0.203106100 C23 C 0.274954480 1.415484190 0.216534350 C24 C 0.315748180 1.388646620 0.294906420 C25 C 0.202588880 1.381844070 0.214438870 C26 C 0.059553860 1.312888570 0.214409760 C27 C 0.686419800 1.196207730 0.103569750 C28 C 0.367259810 1.596843900 0.802094390 C29 C 0.085095530 1.371692540 0.136044650 N1 N 0.580070890 1.147733320 0.265461340 N2 N 0.325977970 1.466665290 0.821518260 N3 N 0.101358840 1.287431050 0.291302780 H1 H 0.314009800 1.257036490 0.515264970 H2 H 0.557479060 1.104157240 0.322237750 H3 H 0.306535980 1.337907370 0.708242430 H4 H 0.304047090 1.422262600 0.876854830 H5 H 0.414999930 1.557243600 0.434305380 H6 H 0.437666750 1.173331320 0.421314110 H7 H 0.418278130 1.465786990 0.248121640 H8 H 0.190628050 1.245422840 0.434646920 H9 H 0.549109110 1.388911170 0.140819970 H10 H 0.296458210 1.462652860 0.154487960 H11 H 0.080000830 1.243492010 0.348006200 H12 H 0.050673370 1.390507740 0.076330560 H13 H 0.376063240 1.650148000 0.844409860 H14 H 0.744090650 1.188152930 0.038896500 H15 H 0.322327360 1.536115000 0.970409170 H16 H 0.681543830 1.085190040 0.184200330 H17 H 0.004719960 1.282695400 0.220723940 O1 O 0.674970800 1.321703370 0.033080140 O2 O 0.184317630 1.464884200 0.059563180 O3 O 0.414534100 1.648606240 0.603037570 #END data_TH1_02183 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,+y,1/2-z 4 1/2-x,1/2-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,-y,1/2+z 8 1/2+x,1/2+y,1/2-z _cell_length_a 22.4252 _cell_length_b 11.1651 _cell_length_c 28.2036 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.313344470 0.551972590 0.188365210 C2 C 0.300153540 0.887651650 0.031795300 C3 C 0.304354180 0.798566180 0.305897350 C4 C 0.264363340 0.616926970 0.109278940 C5 C 0.262514440 0.700482660 0.071821290 C6 C 0.223543270 0.765716280 0.379862050 C7 C 0.345679370 0.731443650 0.231408550 C8 C 0.303725240 0.887109400 0.345279750 C9 C 0.301686560 0.798962040 0.071110430 C10 C 0.265170300 0.700091150 0.305696700 C11 C 0.219179720 0.766401440 -0.001681860 C12 C 0.342838040 0.813035760 0.108364940 C13 C 0.378821760 0.514237450 0.187892310 C14 C 0.266161660 0.616670830 0.268171680 C15 C 0.386227800 0.733233860 0.187889710 C16 C 0.344704680 0.731577610 0.144953540 C17 C 0.462014370 0.378823200 0.187295800 C18 C 0.305120120 0.633070890 0.145235930 C19 C 0.399900610 0.398397190 0.187727590 C20 C 0.306092680 0.632940380 0.231641750 C21 C 0.567548370 0.456521290 0.186578250 C22 C 0.344650270 0.812770010 0.268064280 C23 C 0.479057560 0.593402130 0.187209930 C24 C 0.418448470 0.612676900 0.187633800 C25 C 0.501958070 0.476057500 0.187033880 C26 C 0.544672790 0.241598250 0.186712590 C27 C 0.259988840 0.862267330 0.382218000 C28 C 0.255563960 0.862965260 -0.004508780 C29 C 0.585470300 0.331046060 0.186444520 N1 N 0.225563150 0.686351420 0.342976320 N2 N 0.222056000 0.686882640 0.035116070 N3 N 0.484680870 0.263443440 0.187126550 H1 H 0.282790130 0.475991800 0.188565540 H2 H 0.197566880 0.615823420 0.342760490 H3 H 0.233935700 0.541233860 0.109493000 H4 H 0.194067150 0.616356000 0.035698310 H5 H 0.372376210 0.889784400 0.106780840 H6 H 0.235735440 0.540974810 0.268356120 H7 H 0.416732540 0.809105310 0.187691430 H8 H 0.369454110 0.322734490 0.187930410 H9 H 0.374227140 0.889502620 0.269268990 H10 H 0.510974480 0.666315600 0.187003640 H11 H 0.456018400 0.194002760 0.187315080 H12 H 0.632639590 0.310862480 0.186123110 H13 H 0.252194890 0.924265440 -0.034080740 H14 H 0.257306500 0.923445490 0.411873760 H15 H 0.185798030 0.746591840 -0.028309180 H16 H 0.190782340 0.745800290 0.406960310 H17 H 0.557137390 0.147869730 0.186618120 O1 O 0.337519670 0.973569180 0.346095460 O2 O 0.603101590 0.540110630 0.186359460 O3 O 0.333920430 0.974121320 0.030541560 #END data_TH1_02184 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 23.9372 _cell_length_b 15.0865 _cell_length_c 20.2552 _cell_angle_alpha 90.0 _cell_angle_beta 156.1048 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.833390610 0.390302040 0.050819010 C2 C 0.275831340 0.390204170 -0.447973790 C3 C 0.800162870 0.603515910 -0.126098760 C4 C 0.669241830 0.393310430 -0.025696530 C5 C 0.532207250 0.393199490 -0.150465570 C6 C 0.989992150 0.742243660 0.076738900 C7 C 0.721297660 0.466238350 -0.162936530 C8 C 0.782390070 0.674796090 -0.195288230 C9 C 0.420777150 0.390356670 -0.315347560 C10 C 0.910118190 0.605533730 0.038047090 C11 C 0.373441080 0.395891770 -0.230814190 C12 C 0.447926080 0.387627270 -0.354231720 C13 C 0.835401330 0.307620900 0.009462210 C14 C 0.925984800 0.537578370 0.102373610 C15 C 0.629257360 0.385027720 -0.252992130 C16 C 0.581604590 0.387734800 -0.232619320 C17 C 0.918846650 0.168602200 0.057926480 C18 C 0.692568190 0.390598440 -0.067524030 C19 C 0.931913190 0.240719960 0.115878460 C20 C 0.832179460 0.469060270 0.002117270 C21 C 0.794071270 0.089178730 -0.168650520 C22 C 0.705977720 0.532619430 -0.225508020 C23 C 0.711925570 0.234268570 -0.211938470 C24 C 0.724517930 0.304709620 -0.155590260 C25 C 0.808916640 0.164892500 -0.106146430 C26 C 1.004249880 0.029443940 0.109182290 C27 C 0.886650470 0.744288740 -0.079884780 C28 C 0.261722000 0.393235490 -0.391617000 C29 C 0.901091350 0.021823070 -0.047006490 N1 N 1.002639730 0.675389970 0.135577700 N2 N 0.505170120 0.395902920 -0.112573530 N3 N 1.014146600 0.100237080 0.161757260 H1 H 0.918962060 0.392517160 0.178175060 H2 H 1.081240100 0.676699300 0.252993330 H3 H 0.754507360 0.395519150 0.101174940 H4 H 0.585058370 0.397939540 0.005484350 H5 H 0.359901480 0.385485880 -0.482295350 H6 H 1.011204350 0.539757250 0.229222370 H7 H 0.543814690 0.382823190 -0.380156150 H8 H 1.017141650 0.242949620 0.242729970 H9 H 0.622466530 0.532998310 -0.351319710 H10 H 0.628512480 0.229450100 -0.337516690 H11 H 1.092723280 0.103028490 0.279108530 H12 H 0.896097660 -0.035003140 -0.084867760 H13 H 0.158786770 0.393307060 -0.482266720 H14 H 0.879433410 0.798109360 -0.122786510 H15 H 0.364999840 0.398152750 -0.186637650 H16 H 1.068374140 0.793264430 0.164225590 H17 H 1.084654090 -0.019912320 0.201245000 O1 O 0.687185240 0.674241160 -0.338096750 O2 O 0.698982260 0.084741440 -0.311262340 O3 O 0.177278590 0.387777080 -0.592452590 #END data_TH1_02185 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 24.0118 _cell_length_b 14.2807 _cell_length_c 22.9221 _cell_angle_alpha 90.0 _cell_angle_beta 128.0767 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.184465320 1.172289120 0.216462610 C2 C 0.296518020 0.992016070 0.081822440 C3 C 0.115701370 0.929006690 0.268109740 C4 C 0.287324620 1.150942770 0.209461530 C5 C 0.312703240 1.105648160 0.175363780 C6 C 0.154601870 0.901414180 0.409275900 C7 C 0.120325960 1.023677430 0.183860550 C8 C 0.090054380 0.843543970 0.281976060 C9 C 0.270326280 1.040215430 0.118196260 C10 C 0.158680110 0.994868770 0.324696390 C11 C 0.405907370 1.082098140 0.165682080 C12 C 0.202111270 1.020501020 0.095433660 C13 C 0.115135900 1.214621560 0.149818410 C14 C 0.182689130 1.075671610 0.310921940 C15 C 0.105090620 1.051620440 0.110925210 C16 C 0.177255090 1.064638020 0.128651610 C17 C 0.027896560 1.334131500 0.077443160 C18 C 0.220350240 1.130209200 0.185995420 C19 C 0.093833160 1.306171710 0.142933660 C20 C 0.163455160 1.089269030 0.241174210 C21 C -0.085221750 1.298255020 -0.049416570 C22 C 0.096939590 0.944855010 0.197405040 C23 C 0.007644930 1.176513520 0.028572380 C24 C 0.071980930 1.149098390 0.092453480 C25 C -0.015583400 1.269582080 0.019898600 C26 C -0.058762680 1.454883460 0.005915610 C27 C 0.113176090 0.835393960 0.357358300 C28 C 0.367897480 1.018529280 0.110457280 C29 C -0.103075780 1.396367230 -0.051472440 N1 N 0.177058610 0.979080560 0.394221910 N2 N 0.379817630 1.124890010 0.197658920 N3 N 0.004894910 1.425671200 0.068753620 H1 H 0.217740270 1.222869670 0.260705780 H2 H 0.207814720 1.026299660 0.434628820 H3 H 0.320452440 1.201327180 0.253534570 H4 H 0.410049870 1.171728720 0.238576820 H5 H 0.170809780 0.969790580 0.051293940 H6 H 0.215834600 1.126072650 0.354974570 H7 H 0.071868430 1.001110700 0.066752990 H8 H 0.126988110 1.356534680 0.187015750 H9 H 0.063794070 0.892833610 0.155039930 H10 H -0.027053070 1.128526860 -0.016734290 H11 H 0.036091300 1.471740350 0.109999680 H12 H -0.153100630 1.421593670 -0.100454020 H13 H 0.390020040 0.985874690 0.086282900 H14 H 0.096278200 0.774705210 0.370989370 H15 H 0.459001530 1.102681980 0.187664950 H16 H 0.172302810 0.896564500 0.465553940 H17 H -0.071116300 1.527975710 0.005393170 O1 O 0.052556740 0.785284880 0.233375680 O2 O -0.123903050 1.243015990 -0.100210900 O3 O 0.260387520 0.934731530 0.031904200 #END data_TH1_02186 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 10.9348 _cell_length_b 28.5289 _cell_length_c 9.8328 _cell_angle_alpha 90.0 _cell_angle_beta 97.4306 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.797110950 0.397696390 0.811322800 C2 C 0.901226740 0.382671930 0.249417630 C3 C 0.445413390 0.327191180 0.775375500 C4 C 0.947804220 0.374544240 0.639992520 C5 C 0.969672830 0.371427980 0.502072100 C6 C 0.399626720 0.255494120 0.954653740 C7 C 0.585079600 0.384827350 0.702424250 C8 C 0.322028140 0.304439760 0.756972130 C9 C 0.879208650 0.385790490 0.395245050 C10 C 0.537561290 0.313054790 0.880724660 C11 C 1.104572770 0.350695920 0.336888330 C12 C 0.766322260 0.403347220 0.427907170 C13 C 0.762342940 0.449290020 0.822422590 C14 C 0.654231320 0.334880420 0.897238450 C15 C 0.628382190 0.424470910 0.615768920 C16 C 0.744815140 0.406412230 0.562458050 C17 C 0.769065490 0.526846220 0.918018580 C18 C 0.836445850 0.391872360 0.668762470 C19 C 0.811519620 0.480133720 0.922574670 C20 C 0.676800590 0.370298170 0.808646470 C21 C 0.632331230 0.590980760 0.806938590 C22 C 0.471259650 0.363486570 0.686465020 C23 C 0.629351160 0.509468360 0.711917690 C24 C 0.670670430 0.463862770 0.716204560 C25 C 0.677821740 0.541809350 0.812804980 C26 C 0.777287250 0.604269820 1.015512930 C27 C 0.307044590 0.267402820 0.855565700 C28 C 1.021566400 0.363895900 0.229406100 C29 C 0.689835300 0.620906830 0.917239580 N1 N 0.511856440 0.277325480 0.968060320 N2 N 1.080664020 0.354154600 0.469612880 N3 N 0.816585880 0.558750350 1.017169660 H1 H 0.867839360 0.386470570 0.893297540 H2 H 0.577926330 0.267267160 1.043370700 H3 H 1.018228520 0.363364960 0.721676450 H4 H 1.145259250 0.343895550 0.546213420 H5 H 0.698585050 0.414106050 0.343334710 H6 H 0.724710480 0.323710160 0.978876590 H7 H 0.557757280 0.435676170 0.533917020 H8 H 0.881963470 0.468939830 1.004218760 H9 H 0.398370260 0.373555860 0.606415840 H10 H 0.559220230 0.522080070 0.632306180 H11 H 0.881865590 0.547967530 1.092359680 H12 H 0.660679200 0.657108720 0.918745380 H13 H 1.043225830 0.360726000 0.125546150 H14 H 0.219274910 0.249463330 0.847613810 H15 H 1.194423340 0.336679480 0.324038500 H16 H 0.390213350 0.228078040 1.028799050 H17 H 0.821043970 0.625970370 1.098243490 O1 O 0.240482910 0.316256220 0.665730420 O2 O 0.552811390 0.604701360 0.716067990 O3 O 0.823504860 0.395001160 0.154820840 #END data_TH1_02187 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,+y,1/2-z 4 1/2-x,1/2-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,-y,1/2+z 8 1/2+x,1/2+y,1/2-z _cell_length_a 19.96 _cell_length_b 13.3854 _cell_length_c 21.2252 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.197068800 0.808543100 0.365938170 C2 C 0.241173910 0.873932770 0.099036280 C3 C 0.090512830 0.528405500 0.358493190 C4 C 0.278739410 0.848689290 0.274562760 C5 C 0.287453670 0.864105640 0.209360420 C6 C 0.129347010 0.365724110 0.431901640 C7 C 0.107842010 0.699486520 0.326181270 C8 C 0.051458790 0.434126630 0.353541940 C9 C 0.232596430 0.857813180 0.167883260 C10 C 0.145922490 0.535974360 0.399229190 C11 C 0.360261450 0.900989460 0.122130640 C12 C 0.168754890 0.835868170 0.192374840 C13 C 0.142043040 0.883933500 0.381497370 C14 C 0.182588420 0.625750360 0.403553670 C15 C 0.094859020 0.796483290 0.290273470 C16 C 0.160156060 0.820795370 0.255998400 C17 C 0.088162470 1.017288630 0.437714640 C18 C 0.215665050 0.827336850 0.297138030 C19 C 0.143345600 0.952763410 0.429700400 C20 C 0.163381660 0.706094130 0.367279570 C21 C -0.025946450 1.079235180 0.405113800 C22 C 0.072112750 0.611805320 0.322024050 C23 C 0.032679360 0.940465730 0.348296180 C24 C 0.086492150 0.877424840 0.340405260 C25 C 0.032533280 1.011585730 0.397122970 C26 C 0.035113590 1.150925370 0.494695330 C27 C 0.075610640 0.353487350 0.393706260 C28 C 0.309663140 0.896020380 0.079725900 C29 C -0.019895910 1.149338930 0.457345870 N1 N 0.163911880 0.453773310 0.435058370 N2 N 0.350223120 0.885689890 0.185119320 N3 N 0.087874520 1.087345860 0.485727470 H1 H 0.239915390 0.813594030 0.397655990 H2 H 0.203575300 0.459356240 0.464175300 H3 H 0.321404690 0.853710430 0.306172270 H4 H 0.389404650 0.890150500 0.214883010 H5 H 0.127556110 0.831535840 0.159211300 H6 H 0.225270490 0.630815870 0.435140390 H7 H 0.052078400 0.791432150 0.258602720 H8 H 0.186029910 0.957770490 0.461288060 H9 H 0.029221720 0.603571430 0.291129330 H10 H -0.010896240 0.937958500 0.317856140 H11 H 0.127731260 1.091294710 0.514717070 H12 H -0.060830790 1.200615180 0.465653380 H13 H 0.319212630 0.908488930 0.030187480 H14 H 0.049308860 0.282880810 0.392260700 H15 H 0.411451000 0.917316070 0.108674800 H16 H 0.148017090 0.306689390 0.462069110 H17 H 0.040507080 1.202459690 0.533713360 O1 O 0.003007800 0.426033250 0.318292990 O2 O -0.074927460 1.075409170 0.370227660 O3 O 0.193977910 0.868736490 0.062104570 #END data_TH1_02188 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,-z _cell_length_a 10.7511 _cell_length_b 17.1073 _cell_length_c 10.5588 _cell_angle_alpha 90.0 _cell_angle_beta 86.6183 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.388018530 0.320138910 0.115754720 C2 C 0.246134560 0.437090980 -0.370673520 C3 C 0.024443580 0.295416180 0.307120890 C4 C 0.403078580 0.310184210 -0.129423550 C5 C 0.366439450 0.340298550 -0.245818110 C6 C -0.048220710 0.156877330 0.429207580 C7 C 0.180828050 0.369389080 0.185045540 C8 C -0.102289160 0.291024170 0.371206350 C9 C 0.285410020 0.404821380 -0.248507440 C10 C 0.106483170 0.231316880 0.307651140 C11 C 0.375820280 0.334640710 -0.473759860 C12 C 0.241279760 0.438997400 -0.133232890 C13 C 0.440588120 0.392807360 0.177520700 C14 C 0.226456010 0.236137500 0.246590360 C15 C 0.238147410 0.439444500 0.113376080 C16 C 0.276936050 0.409682210 -0.019542430 C17 C 0.588994550 0.470074000 0.283922400 C18 C 0.358363160 0.344862830 -0.018174600 C19 C 0.554281740 0.398353290 0.230466850 C20 C 0.262306260 0.304591300 0.186294700 C21 C 0.544422020 0.611027380 0.339374270 C22 C 0.063769510 0.364579130 0.244696230 C23 C 0.393245960 0.527608940 0.228473790 C24 C 0.359207990 0.457654510 0.176263310 C25 C 0.508824210 0.535097440 0.283287700 C26 C 0.738938370 0.546378460 0.390518530 C27 C -0.131574190 0.216310850 0.432245680 C28 C 0.298223160 0.396487080 -0.482990350 C29 C 0.666260020 0.611093500 0.393017210 N1 N 0.067518890 0.163329740 0.369158050 N2 N 0.409692890 0.306776310 -0.359411020 N3 N 0.702671610 0.477615420 0.337943600 H1 H 0.450839310 0.270124240 0.116751680 H2 H 0.126373580 0.117537420 0.369420080 H3 H 0.465648160 0.260365230 -0.128387670 H4 H 0.467657570 0.260610580 -0.357262480 H5 H 0.179025560 0.488582560 -0.138525630 H6 H 0.289061700 0.186333910 0.247558490 H7 H 0.175413650 0.489379580 0.112380340 H8 H 0.616830630 0.348522170 0.231451910 H9 H -0.001572050 0.412871280 0.246012310 H10 H 0.333644250 0.578741050 0.229499580 H11 H 0.759889210 0.431013310 0.338294470 H12 H 0.697577010 0.664639360 0.435324200 H13 H 0.273159700 0.417156450 -0.574874930 H14 H -0.222445260 0.209394290 0.480542560 H15 H 0.415440080 0.303749810 -0.556121270 H16 H -0.068299650 0.100961300 0.474001980 H17 H 0.829706660 0.545312630 0.429885420 O1 O -0.175188980 0.346262310 0.371775870 O2 O 0.475807190 0.668387580 0.339786920 O3 O 0.175527910 0.493289680 -0.375006560 #END data_TH1_02189 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,-z _cell_length_a 15.8475 _cell_length_b 16.9543 _cell_length_c 29.0692 _cell_angle_alpha 90.0 _cell_angle_beta 155.6694 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.105538760 0.365735120 0.399985790 C2 C 0.670859650 0.108770570 0.645904470 C3 C -0.310943210 0.250202820 0.286541050 C4 C 0.478722880 0.314260830 0.582078680 C5 C 0.611262510 0.250354880 0.639126210 C6 C -0.417287800 0.318020440 0.317740670 C7 C -0.120826160 0.256793390 0.309806010 C8 C -0.455434070 0.207064240 0.245270480 C9 C 0.532590530 0.176589200 0.586586820 C10 C -0.228993850 0.323681370 0.340247750 C11 C 0.953561600 0.198375550 0.805382730 C12 C 0.319362870 0.167386710 0.476084330 C13 C -0.016927300 0.370089470 0.294445180 C14 C -0.092128210 0.364073720 0.379033820 C15 C -0.043749990 0.229994610 0.301000470 C16 C 0.189772190 0.229692030 0.420278180 C17 C -0.167532330 0.430708270 0.153074250 C18 C 0.270771470 0.303460940 0.474003940 C19 C -0.050368010 0.436788730 0.251866100 C20 C -0.039647350 0.330545230 0.363597390 C21 C -0.373012840 0.350507060 -0.005575530 C22 C -0.254394890 0.217456300 0.272000500 C23 C -0.212396330 0.290534260 0.144207390 C24 C -0.098089250 0.296358060 0.240617450 C25 C -0.249224640 0.357641500 0.098651990 C26 C -0.317050650 0.492628700 0.012376370 C27 C -0.501540800 0.247239710 0.265466040 C28 C 0.887933940 0.125967990 0.759735750 C29 C -0.399922110 0.424212480 -0.044028420 N1 N -0.284921510 0.355758180 0.354440420 N2 N 0.821164580 0.259228660 0.747885810 N3 N -0.204046100 0.496649080 0.108041690 H1 H 0.168119970 0.422635880 0.441482080 H2 H -0.226101530 0.408341080 0.392890260 H3 H 0.540994170 0.370947470 0.623382290 H4 H 0.877120320 0.312060550 0.785318570 H5 H 0.263639390 0.109864300 0.437993820 H6 H -0.029753790 0.420752430 0.420372250 H7 H -0.106236590 0.173177970 0.259570510 H8 H 0.011978060 0.493458230 0.293216080 H9 H -0.320150780 0.160813350 0.230334050 H10 H -0.277409120 0.235162510 0.100320270 H11 H -0.145447080 0.548870890 0.147120420 H12 H -0.488615380 0.422946760 -0.119501390 H13 H 0.996521760 0.079015290 0.807389350 H14 H -0.605769450 0.218866790 0.237406100 H15 H 1.114179590 0.212260970 0.889796510 H16 H -0.449712090 0.348757550 0.333478330 H17 H -0.335390560 0.547958970 -0.014902590 O1 O -0.528494420 0.142932020 0.198268140 O2 O -0.445607620 0.287338470 -0.054279720 O3 O 0.605241720 0.043986650 0.601553630 #END data_TH1_02190 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,+y,1/2-z 4 1/2-x,1/2-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,-y,1/2+z 8 1/2+x,1/2+y,1/2-z _cell_length_a 26.2079 _cell_length_b 13.2792 _cell_length_c 17.5911 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.703395700 0.874714510 0.728991290 C2 C 0.607418820 1.263708380 0.773897920 C3 C 0.794263350 0.940146220 0.530573840 C4 C 0.681150760 1.023143230 0.818564930 C5 C 0.657379390 1.117702300 0.827236290 C6 C 0.898008550 0.894398070 0.525307980 C7 C 0.714601290 0.939900410 0.599619390 C8 C 0.823233760 0.964794160 0.460312640 C9 C 0.632621900 1.164009180 0.765434740 C10 C 0.818394240 0.894711210 0.593287170 C11 C 0.635349850 1.258235500 0.906977080 C12 C 0.631892940 1.114610300 0.694669820 C13 C 0.659872710 0.810838200 0.697180740 C14 C 0.790546810 0.871655570 0.659622830 C15 C 0.657895980 0.958703620 0.613865110 C16 C 0.655075350 1.022320280 0.686100550 C17 C 0.603436940 0.668896160 0.687970960 C18 C 0.679803280 0.976639620 0.748625480 C19 C 0.644501000 0.718234510 0.723952840 C20 C 0.739296440 0.894269890 0.662193410 C21 C 0.535125030 0.662151700 0.587228290 C22 C 0.741841130 0.962345060 0.534920470 C23 C 0.595059680 0.808162700 0.599581370 C24 C 0.635133020 0.856425020 0.634626680 C25 C 0.578472460 0.713464330 0.625628840 C26 C 0.547335230 0.525994230 0.679767260 C27 C 0.877138260 0.938051390 0.463054100 C28 C 0.610913010 1.306834800 0.849907980 C29 C 0.521708120 0.564660780 0.619613170 N1 N 0.869988080 0.872957330 0.588843170 N2 N 0.658044760 1.166507570 0.896802590 N3 N 0.587032700 0.575692850 0.713474020 H1 H 0.722471000 0.839509000 0.777250950 H2 H 0.887176620 0.840445730 0.633783170 H3 H 0.700156730 0.988050930 0.866619780 H4 H 0.675783810 1.133237880 0.940944440 H5 H 0.612527410 1.152249310 0.648220160 H6 H 0.809531220 0.836588410 0.707707110 H7 H 0.638853010 0.993860040 0.565677100 H8 H 0.663511860 0.683184930 0.772021170 H9 H 0.724390840 0.997313050 0.485680270 H10 H 0.575051610 0.840449540 0.551470210 H11 H 0.604951230 0.543942090 0.758089960 H12 H 0.490459180 0.523491020 0.594180040 H13 H 0.593330470 1.379356500 0.859752460 H14 H 0.900322370 0.954077660 0.413650480 H15 H 0.638332200 1.289077270 0.963807870 H16 H 0.937971880 0.873996960 0.528394690 H17 H 0.537918580 0.453701560 0.704597760 O1 O 0.802889050 1.004434780 0.405041230 O2 O 0.512875990 0.699752600 0.532779610 O3 O 0.585652090 1.305328960 0.720697130 #END data_TH1_02191 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,+y,1/2-z 4 1/2-x,1/2-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,-y,1/2+z 8 1/2+x,1/2+y,1/2-z _cell_length_a 16.6769 _cell_length_b 20.0909 _cell_length_c 18.0798 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.305491490 0.236158290 0.366754460 C2 C 0.090277710 0.299100440 0.124692170 C3 C 0.283084680 0.022257760 0.368852170 C4 C 0.279953310 0.296961030 0.242656800 C5 C 0.225890070 0.311117520 0.184796650 C6 C 0.417606470 -0.060087280 0.367670560 C7 C 0.226820170 0.133037940 0.368701580 C8 C 0.270882650 -0.051057240 0.369650270 C9 C 0.147816020 0.284515740 0.185398370 C10 C 0.360633780 0.049876590 0.367536100 C11 C 0.197796640 0.366081450 0.069508270 C12 C 0.124321930 0.243486050 0.244641830 C13 C 0.257452630 0.257540850 0.434660820 C14 C 0.371498740 0.119472400 0.366799850 C15 C 0.161522520 0.186363690 0.369172790 C16 C 0.177007990 0.229613430 0.301159210 C17 C 0.231885070 0.313514490 0.549624160 C18 C 0.255239090 0.256650630 0.299883960 C19 C 0.284024110 0.298592580 0.490512540 C20 C 0.305023100 0.160128760 0.367385450 C21 C 0.098319360 0.302303140 0.613687770 C22 C 0.216330850 0.065099740 0.369421910 C23 C 0.128415630 0.245125430 0.493747620 C24 C 0.179222210 0.230504520 0.436012510 C25 C 0.153836000 0.286919700 0.551639010 C26 C 0.207573970 0.370000910 0.664735440 C27 C 0.344738620 -0.089836540 0.368941800 C28 C 0.121943470 0.342119840 0.066726370 C29 C 0.131856150 0.346087570 0.670027640 N1 N 0.426211360 0.007589700 0.366975550 N2 N 0.248846710 0.351465720 0.126413060 N3 N 0.256738100 0.354623850 0.606676750 H1 H 0.365843850 0.257029560 0.365738790 H2 H 0.481645080 0.027459710 0.366034830 H3 H 0.340075040 0.317738470 0.241665540 H4 H 0.304740700 0.370443180 0.126093630 H5 H 0.063825470 0.223779590 0.243471200 H6 H 0.431602940 0.140284110 0.365787920 H7 H 0.101263470 0.165519780 0.370183570 H8 H 0.344145110 0.319370150 0.489486550 H9 H 0.157438960 0.042282810 0.370440050 H10 H 0.067991160 0.225446460 0.496927680 H11 H 0.312609680 0.373597550 0.605122570 H12 H 0.094422180 0.359164020 0.716666200 H13 H 0.082992300 0.354587030 0.020946740 H14 H 0.339906240 -0.143517890 0.369459540 H15 H 0.222364950 0.398108040 0.026973360 H16 H 0.473124370 -0.088065850 0.367128850 H17 H 0.233517570 0.402582560 0.706036980 O1 O 0.203756650 -0.076100170 0.370779440 O2 O 0.030056680 0.279589580 0.616461910 O3 O 0.021960700 0.276366470 0.124198820 #END data_TH1_02192 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 10.4619 _cell_length_b 13.8096 _cell_length_c 38.8272 _cell_angle_alpha 90.0 _cell_angle_beta 85.1186 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.057734850 0.375428700 0.127938700 C2 C 0.553499270 0.555928630 0.138336100 C3 C -0.094367860 0.564505080 0.052978470 C4 C 0.304746410 0.359288110 0.126597350 C5 C 0.423465110 0.405796990 0.129286340 C6 C -0.197062610 0.491362990 -0.005636950 C7 C 0.005345880 0.535770270 0.105907910 C8 C -0.145132580 0.633920800 0.028229520 C9 C 0.428867510 0.506091460 0.135448270 C10 C -0.097736480 0.463984560 0.047135740 C11 C 0.653272020 0.396441540 0.128364160 C12 C 0.313959470 0.559528990 0.138898580 C13 C -0.017044710 0.405021850 0.161811820 C14 C -0.049343420 0.398821800 0.070781150 C15 C 0.065108110 0.560894550 0.139333340 C16 C 0.198003730 0.514259140 0.136280360 C17 C -0.147609360 0.382871670 0.215148440 C18 C 0.193921360 0.413493540 0.130090100 C19 C -0.083226030 0.343712850 0.184931750 C20 C 0.001375940 0.434993390 0.099733820 C21 C -0.211948340 0.525202170 0.253416100 C22 C -0.041935680 0.599261760 0.082802150 C23 C -0.075970730 0.543873070 0.197526560 C24 C -0.013081550 0.505782940 0.168020330 C25 C -0.144421230 0.483077330 0.221641740 C26 C -0.278445750 0.359035160 0.268454820 C27 C -0.196725010 0.588766810 -0.001559800 C28 C 0.665163850 0.492556580 0.134260250 C29 C -0.279196890 0.454643820 0.276248800 N1 N -0.149389390 0.429995710 0.017762590 N2 N 0.536707390 0.353402300 0.125894110 N3 N -0.215060340 0.323221500 0.238925250 H1 H 0.054644870 0.297682950 0.123160530 H2 H -0.151704270 0.358042430 0.013633810 H3 H 0.301625840 0.281849530 0.121837010 H4 H 0.532616610 0.281648030 0.121483950 H5 H 0.321368640 0.636605640 0.143625600 H6 H -0.052400840 0.321375330 0.066032340 H7 H 0.068194930 0.638524080 0.144101520 H8 H -0.086291910 0.266276360 0.180163400 H9 H -0.040752610 0.677030450 0.086554060 H10 H -0.075372810 0.620676680 0.203277000 H11 H -0.217214450 0.251543610 0.234226540 H12 H -0.330265480 0.480749190 0.299819470 H13 H 0.758757980 0.524469500 0.136079240 H14 H -0.235144810 0.635411800 -0.020536010 H15 H 0.735106360 0.348223640 0.125272600 H16 H -0.234974600 0.456509650 -0.027593340 H17 H -0.327839010 0.305548190 0.285096230 O1 O -0.143030910 0.721814550 0.032859410 O2 O -0.210344140 0.612376870 0.259538810 O3 O 0.560219150 0.643308480 0.143690340 #END data_TH1_02193 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 -x,-y,-z 4 +x,-y,1/2+z _cell_length_a 11.234 _cell_length_b 13.4992 _cell_length_c 25.7314 _cell_angle_alpha 90.0 _cell_angle_beta 119.6739 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.190420810 0.721509490 0.378080670 C2 C 0.082228730 1.123131070 0.423401000 C3 C -0.142095030 0.569124060 0.382401100 C4 C 0.155480230 0.906770780 0.347969080 C5 C 0.128974020 1.003403150 0.360450370 C6 C -0.314592060 0.441307620 0.290732230 C7 C 0.051201460 0.680839360 0.424411170 C8 C -0.254642070 0.519061430 0.386836810 C9 C 0.110226010 1.021542110 0.409792230 C10 C -0.122371650 0.552742720 0.333164550 C11 C 0.095372230 1.176536680 0.335221660 C12 C 0.118277270 0.941789080 0.446618110 C13 C 0.315098370 0.692207850 0.437456820 C14 C -0.015298040 0.600600980 0.329426600 C15 C 0.156138440 0.753062900 0.469553830 C16 C 0.144133190 0.847426490 0.434503380 C17 C 0.541283250 0.629791810 0.502950770 C18 C 0.162772600 0.830225540 0.384812420 C19 C 0.435599570 0.652950840 0.444782200 C20 C 0.069888820 0.663734600 0.374724800 C21 C 0.634848390 0.622351360 0.614396460 C22 C -0.053354600 0.634061220 0.427985200 C23 C 0.399808010 0.686687570 0.543917940 C24 C 0.296546100 0.709331090 0.487178020 C25 C 0.524128090 0.646481030 0.552843320 C26 C 0.768082270 0.566986850 0.567718210 C27 C -0.339148760 0.453799460 0.336815100 C28 C 0.076378770 1.199017450 0.381907270 C29 C 0.758205310 0.581194180 0.617555560 N1 N -0.209868370 0.488799900 0.288373060 N2 N 0.120960320 1.082031440 0.324281560 N3 N 0.663734080 0.590206920 0.511871400 H1 H 0.204785480 0.708282010 0.339733850 H2 H -0.195566100 0.477186350 0.253184320 H3 H 0.169790640 0.893562240 0.309776310 H4 H 0.134400450 1.068881350 0.288998430 H5 H 0.103356210 0.958199000 0.484241550 H6 H -0.000950990 0.587448120 0.291238650 H7 H 0.141784390 0.766269640 0.507839790 H8 H 0.449871320 0.639778260 0.406575990 H9 H -0.071253770 0.645091960 0.465288810 H10 H 0.389802010 0.698640970 0.583240380 H11 H 0.675786310 0.578325650 0.476107570 H12 H 0.842576300 0.562063620 0.661123210 H13 H 0.056299740 1.274527890 0.389375630 H14 H -0.422841560 0.415171760 0.337384610 H15 H 0.091419540 1.231905620 0.303936310 H16 H -0.376255380 0.393143500 0.253187280 H17 H 0.858884680 0.536505210 0.569180840 O1 O -0.273539750 0.532393930 0.429393190 O2 O 0.621854770 0.636327300 0.658466880 O3 O 0.065544250 1.140454280 0.466195630 #END data_TH1_02194 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,1/2+z 3 1/2-x,1/2+y,1/2+z 4 1/2+x,1/2-y,+z _cell_length_a 30.0551 _cell_length_b 11.215 _cell_length_c 8.4793 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.610242920 0.619927010 0.646220000 C2 C 0.447936230 0.733372850 0.984319850 C3 C 0.692016410 0.501355480 1.033798310 C4 C 0.524859070 0.597464350 0.674798900 C5 C 0.486132700 0.627068450 0.760100040 C6 C 0.737600310 0.285069970 1.022236920 C7 C 0.642975220 0.643662100 0.909298260 C8 C 0.719606720 0.466117570 1.171706950 C9 C 0.488549050 0.701532530 0.893441090 C10 C 0.688809590 0.427665910 0.899915770 C11 C 0.406942480 0.610317390 0.794196750 C12 C 0.530223600 0.746189950 0.940707430 C13 C 0.629204160 0.742954600 0.607963820 C14 C 0.662553590 0.461980850 0.769800090 C15 C 0.615609500 0.757726020 0.892275090 C16 C 0.568055720 0.717387010 0.857600860 C17 C 0.659482720 0.898911550 0.446290210 C18 C 0.565166060 0.642523970 0.723900140 C19 C 0.642627830 0.782153100 0.461600500 C20 C 0.640042310 0.568838040 0.775572240 C21 C 0.680290050 1.097722710 0.563715680 C22 C 0.668618920 0.610027620 1.036180970 C23 C 0.648586700 0.931807090 0.726431780 C24 C 0.632129920 0.817875510 0.741598810 C25 C 0.662571600 0.974424930 0.578417640 C26 C 0.689764510 1.053847990 0.282195790 C27 C 0.742105950 0.351734100 1.154469580 C28 C 0.406955700 0.681395800 0.923335880 C29 C 0.693616340 1.130936200 0.404395040 N1 N 0.711872060 0.320771030 0.897915720 N2 N 0.445075790 0.583232350 0.713888930 N3 N 0.673274910 0.941092610 0.300781480 H1 H 0.607993420 0.562157750 0.543079090 H2 H 0.709530210 0.268183640 0.801996780 H3 H 0.522633400 0.539921790 0.572059000 H4 H 0.443424950 0.529961460 0.618450310 H5 H 0.530964610 0.803266330 1.043845540 H6 H 0.660302920 0.404466800 0.667038980 H7 H 0.617855850 0.815400090 0.995267650 H8 H 0.640385500 0.724585100 0.358890090 H9 H 0.671779320 0.664739390 1.140972760 H10 H 0.651395460 0.992123970 0.825828910 H11 H 0.671035450 0.886907180 0.206399980 H12 H 0.706797600 1.219575630 0.385896470 H13 H 0.376224850 0.701168740 0.984333570 H14 H 0.762707190 0.321035790 1.250847650 H15 H 0.376832830 0.570917850 0.747154290 H16 H 0.754053240 0.199883820 1.007293240 H17 H 0.699488380 1.076923010 0.163036080 O1 O 0.722819340 0.529116230 1.289536140 O2 O 0.683260860 1.164911440 0.677505870 O3 O 0.449353990 0.798128370 1.100919540 #END data_TH1_02195 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,+z 3 1/4-x,1/4+y,1/4+z 4 1/4+x,1/4-y,1/4+z 5 +x,1/2+y,1/2+z 6 -x,1/2-y,1/2+z 7 1/4-x,3/4+y,3/4+z 8 1/4+x,3/4-y,3/4+z 9 1/2+x,+y,1/2+z 10 1/2-x,-y,1/2+z 11 3/4-x,1/4+y,3/4+z 12 3/4+x,1/4-y,3/4+z 13 1/2+x,1/2+y,+z 14 1/2-x,1/2-y,+z 15 3/4-x,3/4+y,1/4+z 16 3/4+x,3/4-y,1/4+z _cell_length_a 33.2799 _cell_length_b 34.1601 _cell_length_c 10.3721 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.672138660 0.498492070 0.480852380 C2 C 0.637195910 0.497705750 1.028632180 C3 C 0.755451660 0.401921590 0.461787460 C4 C 0.619628180 0.498068960 0.665137520 C5 C 0.612347450 0.497878470 0.799055760 C6 C 0.745670790 0.341506590 0.283877380 C7 C 0.732144880 0.462951770 0.552540390 C8 C 0.785334590 0.369560210 0.460622710 C9 C 0.644504210 0.497902400 0.887196570 C10 C 0.722863840 0.402269160 0.375300130 C11 C 0.565365510 0.497461610 0.975221700 C12 C 0.684130170 0.498115530 0.839851590 C13 C 0.699265800 0.534286880 0.466058550 C14 C 0.694710310 0.433108480 0.377248480 C15 C 0.732102730 0.498536530 0.641745830 C16 C 0.691293150 0.498300000 0.709180010 C17 C 0.722081090 0.595348480 0.377732590 C18 C 0.658728650 0.498276490 0.621704010 C19 C 0.694178290 0.564289710 0.378902990 C20 C 0.699556800 0.462947060 0.465155810 C21 C 0.784278890 0.628343680 0.463903140 C22 C 0.759594700 0.432828850 0.550495540 C23 C 0.759055710 0.564669690 0.552170540 C24 C 0.731853330 0.534331080 0.553447040 C25 C 0.754663210 0.595748590 0.464238850 C26 C 0.744397230 0.656491580 0.287826400 C27 C 0.777655170 0.339401650 0.364328070 C28 C 0.594900080 0.497473630 1.065065910 C29 C 0.776361280 0.658658050 0.368341970 N1 N 0.718864740 0.371812220 0.288115250 N2 N 0.573383860 0.497659130 0.845933160 N3 N 0.717837830 0.625971290 0.291299000 H1 H 0.647001890 0.498471610 0.413406790 H2 H 0.695524880 0.372120700 0.226318350 H3 H 0.594598810 0.498047420 0.597923460 H4 H 0.550420670 0.497640150 0.782692050 H5 H 0.708220360 0.498124090 0.910193740 H6 H 0.669667410 0.433100330 0.310086070 H7 H 0.757201360 0.498553780 0.709089910 H8 H 0.669138390 0.564259090 0.311729340 H9 H 0.785004670 0.431702480 0.615777190 H10 H 0.784454770 0.565840030 0.617487440 H11 H 0.694502310 0.625624800 0.229487330 H12 H 0.796845090 0.683189120 0.363213780 H13 H 0.587586470 0.497312370 1.166665210 H14 H 0.798333200 0.315038140 0.358598400 H15 H 0.533781680 0.497296120 1.000441970 H16 H 0.739477730 0.319385480 0.211742260 H17 H 0.738029080 0.678726820 0.216231370 O1 O 0.813944150 0.368721850 0.535264630 O2 O 0.812892400 0.629220740 0.538524410 O3 O 0.664826420 0.497710450 1.107027930 #END data_TH1_02196 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,1/2+y,1/2-z 4 1/2-x,-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,1/2-y,1/2+z 8 1/2+x,+y,1/2-z _cell_length_a 32.4559 _cell_length_b 13.4834 _cell_length_c 13.0419 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.605231730 0.000815600 0.670723290 C2 C 0.444397620 0.091529180 0.840267040 C3 C 0.659259350 -0.152426120 0.928074660 C4 C 0.525761790 -0.003235450 0.653230960 C5 C 0.487227120 0.020004900 0.696991430 C6 C 0.696684420 -0.337170040 0.905084490 C7 C 0.623391860 -0.013445060 0.852664890 C8 C 0.677260180 -0.200967780 1.020134760 C9 C 0.484858140 0.066654080 0.793356680 C10 C 0.660950530 -0.198227150 0.831187940 C11 C 0.413258490 0.018802930 0.686178300 C12 C 0.521539030 0.089869540 0.845642600 C13 C 0.626847990 0.101446040 0.672392970 C14 C 0.643785010 -0.151510210 0.744407640 C15 C 0.601694270 0.087032990 0.848947380 C16 C 0.559176010 0.067238790 0.803052380 C17 C 0.665143110 0.239385610 0.605432460 C18 C 0.561122530 0.020396170 0.706221520 C19 C 0.646632920 0.145811270 0.591026130 C20 C 0.625301020 -0.060244490 0.755807710 C21 C 0.682870250 0.385561880 0.717552110 C22 C 0.640163680 -0.059149990 0.937277910 C23 C 0.643020160 0.239665570 0.783122470 C24 C 0.624938580 0.148335420 0.769204720 C25 C 0.663464090 0.286881140 0.701444130 C26 C 0.703531110 0.376739530 0.536790480 C27 C 0.696102160 -0.297202180 1.000351820 C28 C 0.408825200 0.063602880 0.778473760 C29 C 0.703036900 0.426388440 0.627062700 N1 N 0.679761400 -0.290022750 0.822370000 N2 N 0.451076900 -0.002772660 0.645728480 N3 N 0.685287060 0.286025630 0.525196430 H1 H 0.606714460 -0.035330520 0.596014630 H2 H 0.680937070 -0.322658540 0.752971080 H3 H 0.527252530 -0.039242360 0.578818750 H4 H 0.452844600 -0.036155830 0.576788830 H5 H 0.518669420 0.125754390 0.919676880 H6 H 0.645254600 -0.187486620 0.669976960 H7 H 0.600213490 0.123117200 0.923546780 H8 H 0.648106610 0.109783910 0.516622400 H9 H 0.639368870 -0.025855820 1.012906810 H10 H 0.642272600 0.278165300 0.856065670 H11 H 0.686451220 0.251905350 0.456563660 H12 H 0.717756760 0.498056170 0.633805540 H13 H 0.378476070 0.079694100 0.808411420 H14 H 0.709754140 -0.336353780 1.064262830 H15 H 0.387199720 -0.002474570 0.639182190 H16 H 0.710538040 -0.408562070 0.888908000 H17 H 0.718355590 0.405880660 0.468751650 O1 O 0.676087620 -0.162253190 1.105269330 O2 O 0.681752450 0.428164260 0.800682960 O3 O 0.441686010 0.132168150 0.924217310 #END data_TH1_02197 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 +x,-y,1/2+z 3 1/2+x,1/2+y,+z 4 1/2+x,1/2-y,1/2+z _cell_length_a 18.2694 _cell_length_b 12.2355 _cell_length_c 13.3018 _cell_angle_alpha 90.0 _cell_angle_beta 98.7283 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.308786600 0.899589380 0.387257610 C2 C 0.353882460 0.696434870 0.785785850 C3 C 0.115816320 1.094807210 0.412625080 C4 C 0.396571320 0.852803140 0.553390380 C5 C 0.405346360 0.802477030 0.649831150 C6 C 0.110605000 1.316736990 0.364712820 C7 C 0.183009080 0.924115500 0.426842760 C8 C 0.047486770 1.157076580 0.423120820 C9 C 0.345292490 0.749794860 0.684234530 C10 C 0.176761060 1.146152010 0.379278920 C11 C 0.483523640 0.756110840 0.806142100 C12 C 0.276175130 0.747982630 0.620991260 C13 C 0.277527350 0.805990090 0.317686360 C14 C 0.241273380 1.086301440 0.369590200 C15 C 0.196908240 0.802763490 0.449067610 C16 C 0.267507410 0.797061440 0.526844070 C17 C 0.267986590 0.684219350 0.174709420 C18 C 0.328268210 0.849683620 0.493208730 C19 C 0.303253770 0.772456200 0.230603770 C20 C 0.243817870 0.976667760 0.393267540 C21 C 0.169767070 0.537945200 0.148955920 C22 C 0.120088420 0.982659330 0.436249450 C23 C 0.182387740 0.667233310 0.296575760 C24 C 0.216737810 0.753342160 0.351222360 C25 C 0.207399560 0.631083260 0.207271920 C26 C 0.259422640 0.563157150 0.030967360 C27 C 0.050104000 1.272364480 0.396332350 C28 C 0.428088550 0.704125830 0.843761630 C29 C 0.200944830 0.508562570 0.058071150 N1 N 0.172395060 1.256528450 0.356089330 N2 N 0.473293840 0.804150400 0.712246670 N3 N 0.292473720 0.648471140 0.086790210 H1 H 0.355684800 0.940182690 0.361349320 H2 H 0.216067790 1.293100350 0.332241660 H3 H 0.443270370 0.893248860 0.527555740 H4 H 0.516186730 0.841897430 0.687478620 H5 H 0.231048830 0.706781460 0.649689530 H6 H 0.288001180 1.126701130 0.343786710 H7 H 0.150079660 0.762239070 0.474940570 H8 H 0.349966120 0.812912650 0.204814420 H9 H 0.072235510 0.945546040 0.461709470 H10 H 0.135622680 0.624623490 0.319607910 H11 H 0.335834170 0.686611780 0.063630720 H12 H 0.175991830 0.441391440 0.012298570 H13 H 0.437930510 0.666915380 0.918346560 H14 H 0.002056160 1.322167380 0.402377040 H15 H 0.539000800 0.762644450 0.848083540 H16 H 0.113570240 1.402203750 0.344485470 H17 H 0.283337340 0.542508690 -0.036272370 O1 O -0.006226620 1.113798410 0.452097060 O2 O 0.116846040 0.490574480 0.176077560 O3 O 0.302192220 0.650121550 0.817162960 #END data_TH1_02198 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 +z,+x,+y 3 +y,+z,+x 4 -x,-y,-z 5 -z,-x,-y 6 -y,-z,-x _cell_length_a 17.1979 _cell_length_b 17.1979 _cell_length_c 17.1979 _cell_angle_alpha 100.9861 _cell_angle_beta 100.9861 _cell_angle_gamma 100.9861 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.912871170 0.534448300 0.247395790 C2 C 0.582419880 0.361955490 0.226898970 C3 C 0.994996700 0.628169560 0.507725510 C4 C 0.798422200 0.402039570 0.194253740 C5 C 0.717738840 0.362170370 0.190680110 C6 C 1.140645790 0.606802110 0.594467060 C7 C 0.898394210 0.606860740 0.379290290 C8 C 1.019551790 0.662123100 0.597377650 C9 C 0.667603670 0.403365190 0.230245930 C10 C 1.043860400 0.586100310 0.467084040 C11 C 0.608607280 0.241446790 0.143570390 C12 C 0.699107170 0.485081770 0.273551090 C13 C 0.900337560 0.609752420 0.216394060 C14 C 1.019984990 0.554168270 0.382045850 C15 C 0.821458190 0.611951290 0.321062000 C16 C 0.777840290 0.524090580 0.277107530 C17 C 0.914794470 0.707928960 0.134653200 C18 C 0.827543180 0.482021480 0.237097470 C19 C 0.932294350 0.636939910 0.156186750 C20 C 0.948027970 0.564742660 0.339224030 C21 C 0.846552580 0.825393590 0.151815020 C22 C 0.921795770 0.637988430 0.462291630 C23 C 0.833656580 0.721166030 0.235292370 C24 C 0.850675330 0.651894030 0.256392000 C25 C 0.865425050 0.750463250 0.174004620 C26 C 0.930102530 0.805560480 0.052150580 C27 C 1.096508280 0.647838920 0.637239250 C28 C 0.557242170 0.277518180 0.180219690 C29 C 0.883102870 0.849284760 0.087565490 N1 N 1.115863530 0.576531220 0.511958940 N2 N 0.686574450 0.281749460 0.148126300 N3 N 0.945979390 0.736909710 0.074368490 H1 H 0.951192140 0.501958020 0.216518300 H2 H 1.150733310 0.546409780 0.482753510 H3 H 0.836614130 0.369698540 0.163508290 H4 H 0.722556750 0.252390210 0.119865660 H5 H 0.658972420 0.515084310 0.303349800 H6 H 1.058136010 0.521800970 0.351263660 H7 H 0.783196960 0.644390080 0.351898170 H8 H 0.970467210 0.604565890 0.125446230 H9 H 0.885551060 0.670669530 0.495379450 H10 H 0.795872690 0.755292120 0.264424220 H11 H 0.981291020 0.706379370 0.046292430 H12 H 0.871669620 0.903351760 0.068644840 H13 H 0.495892890 0.243997770 0.175494170 H14 H 1.117750130 0.671044370 0.702497880 H15 H 0.590990500 0.178792100 0.108634400 H16 H 1.197946910 0.595600960 0.623016310 H17 H 0.957764770 0.822359530 0.004334850 O1 O 0.977776440 0.698969420 0.633931100 O2 O 0.803656730 0.863350540 0.185426010 O3 O 0.537758140 0.396815570 0.261010540 #END data_TH1_02199 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 +x,-y,1/2+z _cell_length_a 9.17 _cell_length_b 11.9526 _cell_length_c 23.8114 _cell_angle_alpha 90.0 _cell_angle_beta 34.3561 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.625036430 0.407171480 0.838597370 C2 C 1.391066220 0.663540870 0.717706230 C3 C 0.509313210 0.134959320 0.991652840 C4 C 0.776447070 0.597136430 0.831136270 C5 C 0.967003260 0.656599140 0.800560260 C6 C 0.015867250 0.071482490 1.183007620 C7 C 0.782078300 0.256357650 0.849599330 C8 C 0.483826880 0.040336670 1.039920900 C9 C 1.188809740 0.601708510 0.750315940 C10 C 0.290143410 0.191662780 1.040962450 C11 C 1.120050730 0.829998810 0.790863540 C12 C 1.218086510 0.486394250 0.730930180 C13 C 0.784234260 0.353622690 0.741118790 C14 C 0.316586920 0.281266870 0.994472640 C15 C 1.033210670 0.303752580 0.745859420 C16 C 1.032298260 0.428222690 0.760720660 C17 C 0.895944770 0.302702920 0.611115230 C18 C 0.810477330 0.484355740 0.811109700 C19 C 0.728180660 0.356710410 0.702427080 C20 C 0.560398420 0.312589300 0.899940350 C21 C 1.295794730 0.189186280 0.463798070 C22 C 0.755897660 0.168918280 0.895088260 C23 C 1.169568900 0.244755830 0.601574360 C24 C 1.006042410 0.297415780 0.690689220 C25 C 1.117468490 0.246439150 0.560140620 C26 C 1.004135780 0.252616120 0.481767710 C27 C 0.218504340 0.013480990 1.139758490 C28 C 1.337684370 0.782302230 0.742290750 C29 C 1.220184280 0.197082210 0.429008630 N1 N 0.047730560 0.158056430 1.135989180 N2 N 0.938693220 0.770079560 0.819554590 N3 N 0.845154830 0.304209200 0.570164000 H1 H 0.453926020 0.450523490 0.877476790 H2 H -0.108825840 0.198746570 1.171132520 H3 H 0.605975220 0.640285240 0.869867770 H4 H 0.779824990 0.809184190 0.855520840 H5 H 1.390986020 0.446588600 0.692123520 H6 H 0.146202950 0.324473440 1.033170990 H7 H 1.204052790 0.260464800 0.707045860 H8 H 0.557716460 0.399893300 0.741176160 H9 H 0.920735460 0.123564180 0.859137300 H10 H 1.341618530 0.200728630 0.560509830 H11 H 0.686537580 0.344516360 0.606765910 H12 H 1.342059480 0.157097420 0.359298680 H13 H 1.477553740 0.831964380 0.720574090 H14 H 0.186981320 -0.054608450 1.178900450 H15 H 1.077097840 0.918078200 0.809751040 H16 H -0.182558060 0.052750410 1.257103520 H17 H 0.944864940 0.259375620 0.457115570 O1 O 0.672553770 -0.010137970 0.998172300 O2 O 1.489865970 0.139657470 0.418233270 O3 O 1.585776840 0.617182770 0.673836700 #END data_TH1_02200 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,1/2+y,1/2-z 4 1/2-x,-y,1/2+z _cell_length_a 33.5163 _cell_length_b 11.1158 _cell_length_c 9.0048 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.617436010 0.551674380 0.816577670 C2 C 0.568378090 0.377701020 1.395652680 C3 C 0.736965590 0.668823090 0.919788750 C4 C 0.587168480 0.381675520 0.977799120 C5 C 0.575604140 0.342591150 1.120410140 C6 C 0.802087660 0.596609030 0.749117710 C7 C 0.666002120 0.663761840 0.966100270 C8 C 0.777330070 0.712703410 0.961792400 C9 C 0.580465690 0.417933330 1.244723910 C10 C 0.731497280 0.592504420 0.796738980 C11 C 0.547779030 0.188846470 1.277192800 C12 C 0.597065440 0.533095130 1.224844700 C13 C 0.594441870 0.669745870 0.802020130 C14 C 0.693083880 0.551453540 0.757908370 C15 C 0.626741290 0.692659250 1.044546540 C16 C 0.608370760 0.571390770 1.085740440 C17 C 0.551569700 0.816043010 0.687829310 C18 C 0.603323690 0.494841490 0.961826710 C19 C 0.570837960 0.703328510 0.683915270 C20 C 0.660923220 0.587157250 0.842257640 C21 C 0.536170190 1.012290500 0.815838180 C22 C 0.703516000 0.703743460 1.003830520 C23 C 0.580653100 0.856368630 0.929475320 C24 C 0.599483610 0.746394630 0.925843950 C25 C 0.556339690 0.893218700 0.810465680 C26 C 0.508560610 0.961296580 0.571426560 C27 C 0.809400940 0.670078390 0.865983910 C28 C 0.551638870 0.256773160 1.401235330 C29 C 0.511891630 1.039701370 0.685893180 N1 N 0.764472080 0.558288360 0.714246640 N2 N 0.559268580 0.229297030 1.140321800 N3 N 0.527627690 0.852554400 0.570866570 H1 H 0.613536950 0.492571730 0.721015360 H2 H 0.760490110 0.503676740 0.626244960 H3 H 0.583291050 0.322832030 0.882582940 H4 H 0.555819410 0.175535300 1.051217940 H5 H 0.600418150 0.588915540 1.322761230 H6 H 0.689185810 0.492581510 0.662730630 H7 H 0.630637370 0.751668390 1.139966600 H8 H 0.566962590 0.644439920 0.588740450 H9 H 0.708724050 0.762556340 1.097877840 H10 H 0.583719870 0.917835220 1.022232800 H11 H 0.524257090 0.797190030 0.483228490 H12 H 0.496432990 1.125077280 0.683037670 H13 H 0.542270010 0.222213900 1.507959820 H14 H 0.839504000 0.698833340 0.890720990 H15 H 0.535409220 0.098835940 1.279154400 H16 H 0.825524140 0.564027120 0.676712200 H17 H 0.490665000 0.980084080 0.473984240 O1 O 0.782715490 0.779263510 1.068699390 O2 O 0.539963670 1.080872410 0.921739690 O3 O 0.572386130 0.442042620 1.505429110 #END data_TH1_02201 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,+y,1/2-z 4 1/2-x,1/2-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,-y,1/2+z 8 1/2+x,1/2+y,1/2-z _cell_length_a 13.4926 _cell_length_b 22.2749 _cell_length_c 28.03 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.651081670 0.142303130 0.987886410 C2 C 0.859375960 0.274942520 0.840762940 C3 C 0.800573000 0.210571050 1.112642700 C4 C 0.644788050 0.210664630 0.913207060 C5 C 0.698075350 0.242360520 0.878021110 C6 C 0.695144140 0.255257640 1.190445880 C7 C 0.800421850 0.166493680 1.033911550 C8 C 0.856960050 0.233376570 1.154466940 C9 C 0.802383330 0.241693210 0.877690660 C10 C 0.696272440 0.211361140 1.112061160 C11 C 0.698084210 0.305868490 0.808636360 C12 C 0.852973820 0.208903770 0.913024600 C13 C 0.693451050 0.079043220 0.982677720 C14 C 0.643563400 0.189611760 1.072212250 C15 C 0.843856820 0.140353550 0.988067620 C16 C 0.801088540 0.177944100 0.947394980 C17 C 0.690235490 -0.028158180 0.973741640 C18 C 0.696348680 0.178981680 0.947319140 C19 C 0.639462380 0.026878910 0.978235170 C20 C 0.695682970 0.167540080 1.033786660 C21 C 0.848866530 -0.087642340 0.969069090 C22 C 0.851742450 0.187737700 1.072836490 C23 C 0.847618830 0.024191570 0.978381410 C24 C 0.798189690 0.077948770 0.982773270 C25 C 0.794512440 -0.029872330 0.973783710 C26 C 0.685292400 -0.135494370 0.964801250 C27 C 0.795349770 0.255776250 1.193290780 C28 C 0.798329920 0.307077320 0.806294990 C29 C 0.785364340 -0.140270520 0.964581760 N1 N 0.646120450 0.233860480 1.151286200 N2 N 0.648492640 0.274679940 0.843210280 N3 N 0.638171140 -0.081435390 0.969216270 H1 H 0.570271180 0.143122760 0.987811630 H2 H 0.571490350 0.234382050 1.150793640 H3 H 0.564294530 0.211470690 0.913146450 H4 H 0.573856480 0.275097840 0.843516510 H5 H 0.933270970 0.209292950 0.911792000 H6 H 0.563069990 0.190419440 1.072121850 H7 H 0.924545220 0.139539280 0.988144360 H8 H 0.558969600 0.027710590 0.978165190 H9 H 0.932017860 0.187748180 1.074393950 H10 H 0.927822560 0.021355140 0.978291070 H11 H 0.563561430 -0.080103640 0.969195470 H12 H 0.820452290 -0.183697840 0.961034620 H13 H 0.835403410 0.332178730 0.778501450 H14 H 0.831966230 0.273009060 1.224765260 H15 H 0.651506130 0.329450750 0.783349130 H16 H 0.648152060 0.271705290 1.218921000 H17 H 0.636912960 -0.174078330 0.961507310 O1 O 0.947900500 0.233085060 1.155652670 O2 O 0.939752660 -0.090076790 0.969042380 O3 O 0.950332430 0.274930470 0.839878170 #END data_TH1_02202 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,1/2+z 3 1/2-x,1/2+y,1/2+z 4 1/2+x,1/2-y,+z _cell_length_a 19.6314 _cell_length_b 18.2002 _cell_length_c 9.4172 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.683709640 0.098281450 0.425237720 C2 C 0.580964410 0.095714480 -0.152129220 C3 C 0.819462110 0.284216830 0.400350600 C4 C 0.580890440 0.095415970 0.253007670 C5 C 0.557884960 0.094856300 0.111174670 C6 C 0.814123940 0.397673860 0.598876240 C7 C 0.776459320 0.168068380 0.314564700 C8 C 0.867821300 0.346616000 0.385263860 C9 C 0.604622810 0.096292530 -0.002128740 C10 C 0.771889430 0.282053110 0.512089540 C11 C 0.464978690 0.092321690 -0.055203660 C12 C 0.674808100 0.098307380 0.028005260 C13 C 0.732290280 0.032718100 0.426928950 C14 C 0.726279480 0.222603860 0.525379230 C15 C 0.771143340 0.100973040 0.217729100 C16 C 0.697354160 0.098859390 0.166367990 C17 C 0.780967760 -0.080210150 0.511153790 C18 C 0.649879940 0.097396860 0.279168020 C19 C 0.732446960 -0.023523700 0.524741520 C20 C 0.728939290 0.166568890 0.427278060 C21 C 0.879976320 -0.138924470 0.383991220 C22 C 0.820937960 0.226134320 0.301764880 C23 C 0.827128290 -0.021231100 0.301113050 C24 C 0.779811260 0.034143460 0.314211870 C25 C 0.828570370 -0.079449440 0.399402300 C26 C 0.828941380 -0.193313480 0.597368760 C27 C 0.861076810 0.403123080 0.494022020 C28 C 0.507187570 0.093625870 -0.168945080 C29 C 0.876089130 -0.195878650 0.492483420 N1 N 0.770556420 0.339293170 0.608942600 N2 N 0.488846220 0.092892250 0.081191840 N3 N 0.782513930 -0.137570120 0.607728750 H1 H 0.647057560 0.097156580 0.512224190 H2 H 0.736475630 0.337631230 0.688812500 H3 H 0.544399440 0.094298270 0.339684150 H4 H 0.455494710 0.091871330 0.162428100 H5 H 0.709473360 0.099384590 -0.061568860 H6 H 0.689762420 0.221460090 0.612006860 H7 H 0.807739580 0.102102210 0.130873680 H8 H 0.695934590 -0.024625090 0.611379650 H9 H 0.858159230 0.229434250 0.216978550 H10 H 0.864454330 -0.022240500 0.216309590 H11 H 0.748405680 -0.138003070 0.687608020 H12 H 0.912148150 -0.240722970 0.487166620 H13 H 0.486735830 0.093131720 -0.275582490 H14 H 0.894828970 0.450016500 0.488928560 H15 H 0.410047490 0.090754840 -0.065598830 H16 H 0.808360030 0.439095540 0.680588840 H17 H 0.825272500 -0.235114660 0.678884210 O1 O 0.909661010 0.349520750 0.288563300 O2 O 0.921918360 -0.139237540 0.287322430 O3 O 0.620908090 0.096968220 -0.252381290 #END data_TH1_02203 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 +x,-y,1/2+z 3 1/2+x,1/2+y,+z 4 1/2+x,1/2-y,1/2+z _cell_length_a 17.6889 _cell_length_b 23.8656 _cell_length_c 15.132 _cell_angle_alpha 90.0 _cell_angle_beta 151.2077 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.121209770 0.579365160 0.838985610 C2 C 0.696495540 0.590344530 1.224190920 C3 C 0.293198800 0.636708860 1.267598690 C4 C 0.267960210 0.612948070 0.849104170 C5 C 0.410054820 0.614710640 0.946982800 C6 C 0.143212940 0.722366460 1.206425130 C7 C 0.306636270 0.576868530 1.152857080 C8 C 0.358958760 0.654346600 1.421641190 C9 C 0.545990100 0.588766230 1.119706990 C10 C 0.158247850 0.662468680 1.094303440 C11 C 0.554055850 0.644486390 0.966132120 C12 C 0.538289980 0.560967690 1.193717610 C13 C 0.099750570 0.516458590 0.831228370 C14 C 0.096894770 0.645400840 0.949202440 C15 C 0.370803980 0.531083420 1.157994730 C16 C 0.399709330 0.559206720 1.098387500 C17 C -0.034683760 0.428020200 0.693024650 C18 C 0.264049990 0.585428970 0.925054020 C19 C -0.034184240 0.486112810 0.676568170 C20 C 0.171033420 0.603082500 0.979496400 C21 C 0.100388380 0.340120440 0.883807390 C22 C 0.366347740 0.593580080 1.294315360 C23 C 0.234618350 0.433493930 1.020308430 C24 C 0.235317360 0.490196850 1.004508870 C25 C 0.099527680 0.401354170 0.864766590 C26 C -0.171548760 0.339890860 0.551781440 C27 C 0.272466810 0.699354910 1.376238610 C28 C 0.688894100 0.620419140 1.132685060 C29 C -0.046554070 0.311694610 0.712718560 N1 N 0.086519870 0.704901650 1.068426510 N2 N 0.417999510 0.642047300 0.874517130 N3 N -0.167461190 0.396284470 0.540199050 H1 H 0.016582990 0.599606940 0.705262150 H2 H -0.010029510 0.723274640 0.944316370 H3 H 0.163718040 0.633106370 0.715904150 H4 H 0.320593580 0.660584990 0.750912460 H5 H 0.644973810 0.541421350 1.326960690 H6 H -0.007318500 0.665551230 0.815980710 H7 H 0.475276180 0.510876230 1.291522670 H8 H -0.138384020 0.506288700 0.543391970 H9 H 0.470017610 0.574595760 1.429303600 H10 H 0.335998480 0.411721790 1.150524200 H11 H -0.263361490 0.415451700 0.417449290 H12 H -0.053457120 0.267062700 0.717414650 H13 H 0.794651470 0.623081000 1.201715400 H14 H 0.314432610 0.714096250 1.482553920 H15 H 0.546142740 0.666990620 0.896021920 H16 H 0.077438800 0.755830380 1.170140880 H17 H -0.281660860 0.319491710 0.423308220 O1 O 0.476528470 0.632416620 1.573746000 O2 O 0.216209100 0.316100710 1.032341540 O3 O 0.816299750 0.567996230 1.374998660 #END data_TH1_02204 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 35.1873 _cell_length_b 14.4976 _cell_length_c 11.5841 _cell_angle_alpha 90.0 _cell_angle_beta 70.5725 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.359626750 0.670737600 0.202878120 C2 C 0.210604490 0.842148330 0.203819710 C3 C 0.421274780 0.909105560 0.276588550 C4 C 0.281586650 0.673158510 0.281771820 C5 C 0.246018540 0.716778940 0.279576640 C6 C 0.455361960 0.907966630 0.462075020 C7 C 0.384434210 0.829703640 0.163932430 C8 C 0.442085360 0.993735140 0.296872210 C9 C 0.247908240 0.795566840 0.206880230 C10 C 0.418711370 0.829878750 0.349017390 C11 C 0.173618170 0.723485510 0.348855380 C12 C 0.285853070 0.830369010 0.136215050 C13 C 0.381488410 0.652631520 0.066968890 C14 C 0.398909900 0.750003820 0.328962210 C15 C 0.363942190 0.816278120 0.067748680 C16 C 0.320599120 0.787887970 0.138247620 C17 C 0.417125650 0.564723350 -0.112031790 C18 C 0.318278410 0.708809050 0.211642830 C19 C 0.397831980 0.569853400 0.015718020 C20 C 0.382076440 0.750603190 0.237316510 C21 C 0.439950900 0.638347480 -0.321060100 C22 C 0.403774020 0.907599020 0.183634690 C23 C 0.402684970 0.726541770 -0.131177780 C24 C 0.383844820 0.731678570 -0.006509170 C25 C 0.419678920 0.642923520 -0.186242060 C26 C 0.452781790 0.475395440 -0.290073730 C27 C 0.458895290 0.986383600 0.395760480 C28 C 0.173323400 0.799398750 0.281007320 C29 C 0.456275430 0.547946780 -0.366583460 N1 N 0.435961670 0.831568840 0.440427900 N2 N 0.208634050 0.682700730 0.349043820 N3 N 0.433880850 0.482530220 -0.166476440 H1 H 0.357817630 0.609730150 0.259528320 H2 H 0.434092100 0.774802000 0.492141760 H3 H 0.279798200 0.612390770 0.338189790 H4 H 0.207353040 0.626321610 0.400998140 H5 H 0.286284100 0.891120660 0.081241960 H6 H 0.397100360 0.689219840 0.385367620 H7 H 0.365748390 0.877197740 0.011191990 H8 H 0.396027110 0.509099880 0.072172930 H9 H 0.406267350 0.969691950 0.129474520 H10 H 0.405156880 0.785480930 -0.190819940 H11 H 0.432019290 0.426662560 -0.113201060 H12 H 0.471409660 0.540107230 -0.463979210 H13 H 0.145113450 0.830079180 0.282816450 H14 H 0.474425020 1.045691180 0.415124740 H15 H 0.146232590 0.690762090 0.406721870 H16 H 0.467651710 0.901213790 0.535870540 H17 H 0.464714760 0.407727120 -0.322202430 O1 O 0.444631160 1.063510110 0.234721680 O2 O 0.442499730 0.705764680 -0.387322570 O3 O 0.211620480 0.910926680 0.141063390 #END data_TH1_02205 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 +x,-y,1/2+z _cell_length_a 8.6531 _cell_length_b 11.5392 _cell_length_c 22.1416 _cell_angle_alpha 90.0 _cell_angle_beta 138.4138 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.245125850 0.171576980 0.049581140 C2 C 0.077171460 -0.322257190 -0.021204530 C3 C -0.119595300 0.292663010 -0.215224880 C4 C 0.105639000 -0.020568190 0.057236090 C5 C 0.067130260 -0.140491130 0.038949800 C6 C -0.444232360 0.471767910 -0.303375130 C7 C 0.156626390 0.167128090 -0.084623230 C8 C -0.238747370 0.329997060 -0.306415100 C9 C 0.117048930 -0.195844110 -0.001603860 C10 C -0.168602460 0.346118200 -0.173844340 C11 C -0.059802970 -0.322105840 0.043732630 C12 C 0.206115510 -0.129802460 -0.023745140 C13 C 0.500893320 0.182665530 0.106315700 C14 C -0.054544610 0.310025250 -0.087343360 C15 C 0.338800150 0.071344160 -0.025431290 C16 C 0.243801310 -0.012748520 -0.005950950 C17 C 0.900672970 0.240908970 0.232507270 C18 C 0.192950470 0.041770500 0.034804780 C19 C 0.671937840 0.238542650 0.188738360 C20 C 0.105816850 0.221543270 -0.043825630 C21 C 1.194381660 0.188963930 0.238217960 C22 C 0.045142110 0.202472910 -0.169051020 C23 C 0.775266700 0.130617660 0.108420100 C24 C 0.551920200 0.128225630 0.065600920 C25 C 0.953813810 0.187036480 0.192700710 C26 C 1.300168150 0.300150850 0.359537910 C27 C -0.405164210 0.424060530 -0.346919310 C28 C -0.015522750 -0.380598690 0.004900340 C29 C 1.362883450 0.250104490 0.324983660 N1 N -0.330810500 0.434848990 -0.219451250 N2 N -0.020556860 -0.205702600 0.060643410 N3 N 1.076735340 0.296375210 0.315448310 H1 H 0.205847600 0.213594850 0.081022200 H2 H -0.365604720 0.472976470 -0.189714450 H3 H 0.066531760 0.021319570 0.088550350 H4 H -0.056163390 -0.165915830 0.089651590 H5 H 0.242726500 -0.174979290 -0.054904290 H6 H -0.093613510 0.351852720 -0.055999470 H7 H 0.378000940 0.029391040 -0.056831510 H8 H 0.632752120 0.280393690 0.220034610 H9 H 0.078975840 0.163103550 -0.202737010 H10 H 0.821815360 0.089990340 0.079567910 H11 H 1.038318450 0.334866270 0.343806530 H12 H 1.541128130 0.254599500 0.361506410 H13 H -0.048436990 -0.472717330 -0.007611330 H14 H -0.497708830 0.455183190 -0.413298740 H15 H -0.128639650 -0.363964800 0.063592110 H16 H -0.567170940 0.541699420 -0.332382910 H17 H 1.422888330 0.345931690 0.423881380 O1 O -0.198462390 0.284459830 -0.343639170 O2 O 1.244195890 0.142535300 0.204603090 O3 O 0.119523070 -0.372103030 -0.056551700 #END data_TH1_02206 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 3/4-y,1/4+x,1/4+z 3 -x,1/2-y,+z 4 1/4+y,1/4-x,1/4+z 5 1/2+x,1/2+y,1/2+z 6 1/4-y,3/4+x,3/4+z 7 1/2-x,-y,1/2+z 8 3/4+y,3/4-x,3/4+z 9 -x,-y,-z 10 1/4+y,3/4-x,3/4-z 11 +x,1/2+y,-z 12 3/4-y,3/4+x,3/4-z 13 1/2-x,1/2-y,1/2-z 14 3/4+y,1/4-x,1/4-z 15 1/2+x,+y,1/2-z 16 1/4-y,1/4+x,1/4-z _cell_length_a 23.4441 _cell_length_b 23.4441 _cell_length_c 20.3139 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.161152660 0.424767860 0.457732130 C2 C 0.382862410 0.495186300 0.360622340 C3 C 0.211183100 0.281422760 0.577707320 C4 C 0.235490210 0.504944090 0.439493240 C5 C 0.289702230 0.520409780 0.415310290 C6 C 0.174830640 0.270890290 0.707791910 C7 C 0.211643540 0.334494950 0.475795960 C8 C 0.230077950 0.230873830 0.616174300 C9 C 0.325606710 0.479379840 0.386302300 C10 C 0.175724270 0.323221430 0.605973630 C11 C 0.360799090 0.592590650 0.396773970 C12 C 0.306667560 0.422559020 0.381729670 C13 C 0.134257120 0.396553910 0.397469440 C14 C 0.158059890 0.370977560 0.569034020 C15 C 0.226703410 0.348117270 0.404338960 C16 C 0.253771150 0.407386380 0.405307960 C17 C 0.062663030 0.378412220 0.315560590 C18 C 0.218131840 0.449008910 0.434323250 C19 C 0.081245000 0.408475410 0.371722350 C20 C 0.176029910 0.376159130 0.504772760 C21 C 0.078550520 0.304855770 0.226933020 C22 C 0.228839820 0.287911420 0.511923360 C23 C 0.151643570 0.325604300 0.313618620 C24 C 0.169849020 0.354901690 0.368432700 C25 C 0.097687850 0.336831360 0.286168680 C26 C -0.009622530 0.360921730 0.234021690 C27 C 0.208880890 0.229192760 0.683594310 C28 C 0.397377370 0.555263520 0.368353550 C29 C 0.021930970 0.320449790 0.203398230 N1 N 0.158418810 0.316720720 0.670723490 N2 N 0.308461540 0.576291170 0.419755880 N3 N 0.009583830 0.389365320 0.288442080 H1 H 0.133675250 0.456899080 0.480117050 H2 H 0.133046810 0.346680120 0.690849180 H3 H 0.208107980 0.536935410 0.461795680 H4 H 0.282702040 0.605578060 0.440533800 H5 H 0.335314620 0.391993400 0.359143010 H6 H 0.130690520 0.402993460 0.591310620 H7 H 0.254141360 0.316033950 0.381992640 H8 H 0.053884380 0.440480420 0.394033970 H9 H 0.256121740 0.254992890 0.491603360 H10 H 0.177583130 0.293344760 0.289843370 H11 H -0.015407270 0.419134890 0.309553630 H12 H 0.005541150 0.298691240 0.160429200 H13 H 0.438501000 0.569474950 0.350655270 H14 H 0.221128060 0.193464080 0.714166710 H15 H 0.370830050 0.637374310 0.402935850 H16 H 0.158669890 0.270373520 0.757742370 H17 H -0.051764520 0.373076670 0.217257320 O1 O 0.261002370 0.193976610 0.592419660 O2 O 0.108453440 0.268432060 0.200602910 O3 O 0.414798790 0.460034820 0.335184570 #END data_TH1_02207 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,-z _cell_length_a 19.3766 _cell_length_b 8.9484 _cell_length_c 21.27 _cell_angle_alpha 90.0 _cell_angle_beta 61.5719 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.150586900 0.916451150 0.219622360 C2 C -0.181026740 0.892757730 0.302886600 C3 C 0.223741930 0.487814500 0.115924720 C4 C 0.028732110 1.040112740 0.221576620 C5 C -0.052018970 1.030239290 0.242734420 C6 C 0.351664610 0.461042760 -0.020457900 C7 C 0.138551670 0.644267280 0.215362010 C8 C 0.245674960 0.336526830 0.083435720 C9 C -0.095837730 0.904411270 0.280292620 C10 C 0.266319250 0.615258530 0.079003030 C11 C -0.167682650 1.138026340 0.246618800 C12 C -0.057932470 0.788232210 0.296505170 C13 C 0.151109010 0.892995200 0.290535190 C14 C 0.245005690 0.758175070 0.110332270 C15 C 0.070920680 0.682671200 0.288983670 C16 C 0.020876450 0.797673780 0.275895310 C17 C 0.183244390 0.944510700 0.384366900 C18 C 0.064199300 0.924657760 0.238208990 C19 C 0.188562120 0.981874530 0.317801710 C20 C 0.181806680 0.771336810 0.177708310 C21 C 0.134316460 0.777838510 0.492713510 C22 C 0.159441080 0.504866670 0.184701470 C23 C 0.102705450 0.729701800 0.393213740 C24 C 0.107834880 0.765993420 0.328251750 C25 C 0.140339080 0.818347950 0.422471250 C26 C 0.216150500 0.998170580 0.477703840 C27 C 0.313235380 0.334065210 0.012127020 C28 C -0.213167530 1.020243550 0.282829340 C29 C 0.175876130 0.878483970 0.517044430 N1 N 0.329568390 0.598127310 0.011326190 N2 N -0.089477470 1.144379670 0.226840450 N3 N 0.220224810 1.031530150 0.413289170 H1 H 0.183983250 1.014447780 0.190543500 H2 H 0.359951320 0.689469240 -0.014994950 H3 H 0.062019660 1.137702760 0.192609130 H4 H -0.058008920 1.234304540 0.199958780 H5 H -0.093298130 0.692886350 0.325466350 H6 H 0.278253670 0.855818770 0.081387480 H7 H 0.037575870 0.584817610 0.318013510 H8 H 0.221826990 1.079473220 0.288821050 H9 H 0.127874160 0.404576650 0.211718160 H10 H 0.070146190 0.633332000 0.423863010 H11 H 0.250893830 1.121751360 0.385931980 H12 H 0.173760140 0.855043790 0.567816720 H13 H -0.274878620 1.018517610 0.297721120 H14 H 0.332147330 0.227256000 -0.014429460 H15 H -0.190515310 1.233729030 0.231267110 H16 H 0.401964130 0.461422200 -0.073409850 H17 H 0.247377370 1.074178850 0.494902880 O1 O 0.209279460 0.224055250 0.114756120 O2 O 0.097210570 0.668267390 0.526745620 O3 O -0.220240590 0.783955790 0.335651250 #END data_TH1_02208 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 35.0047 _cell_length_b 11.8908 _cell_length_c 13.2755 _cell_angle_alpha 90.0 _cell_angle_beta 87.9714 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.372920470 0.576883310 0.221163130 C2 C 0.405981060 1.051710250 0.169385560 C3 C 0.443968770 0.440483780 -0.021288200 C4 C 0.393310490 0.766738510 0.298347680 C5 C 0.401108970 0.881887320 0.282758470 C6 C 0.494842460 0.264862100 0.011015800 C7 C 0.396022800 0.569502870 0.044712270 C8 C 0.467571700 0.397605310 -0.108362800 C9 C 0.397834340 0.930377410 0.186732890 C10 C 0.447065510 0.393896730 0.075544640 C11 C 0.419892890 1.060987180 0.349065670 C12 C 0.386650130 0.862292180 0.106237190 C13 C 0.332628350 0.566507780 0.181541340 C14 C 0.424537740 0.435206200 0.157568440 C15 C 0.366659200 0.664460820 0.042938750 C16 C 0.379028870 0.749890580 0.121311170 C17 C 0.266321930 0.514439100 0.183723710 C18 C 0.382424080 0.702248380 0.218123510 C19 C 0.301737720 0.517106330 0.231067060 C20 C 0.399409740 0.521964660 0.141567650 C21 C 0.225324140 0.559189230 0.036639570 C22 C 0.418032030 0.529073550 -0.035256320 C23 C 0.294616060 0.611398650 0.038618900 C24 C 0.329204670 0.614073750 0.084708140 C25 C 0.262526290 0.561502720 0.087313680 C26 C 0.199980080 0.461493730 0.187493290 C27 C 0.493258370 0.305870210 -0.083927940 C28 C 0.417292350 1.112811200 0.258713870 C29 C 0.194398630 0.505179880 0.094947080 N1 N 0.472615980 0.306725030 0.089059240 N2 N 0.412129880 0.949094160 0.361824870 N3 N 0.234693400 0.465382930 0.231456610 H1 H 0.375546900 0.540170350 0.295873150 H2 H 0.474784640 0.273515350 0.158409840 H3 H 0.395924260 0.730135220 0.372751570 H4 H 0.414456670 0.914220350 0.430468330 H5 H 0.384398600 0.902150030 0.033251450 H6 H 0.427144290 0.398663510 0.231998660 H7 H 0.364039770 0.701116810 -0.031659890 H8 H 0.304364180 0.480538450 0.305480600 H9 H 0.416322900 0.563107970 -0.110712830 H10 H 0.290757600 0.646873340 -0.035548560 H11 H 0.237474510 0.431757730 0.300437900 H12 H 0.166586050 0.500776740 0.062183020 H13 H 0.423625020 1.201487360 0.251036440 H14 H 0.511218060 0.270956320 -0.144081000 H15 H 0.428243250 1.104988850 0.416255210 H16 H 0.513741570 0.196756720 0.030604130 H17 H 0.177354820 0.421061820 0.231927240 O1 O 0.465295360 0.437123270 -0.193358410 O2 O 0.221437630 0.599735430 -0.047410020 O3 O 0.403301260 1.095548730 0.086223480 #END data_TH1_02209 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 31.7751 _cell_length_b 11.491 _cell_length_c 27.5972 _cell_angle_alpha 90.0 _cell_angle_beta 34.3543 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.036735570 0.095395340 0.018974590 C2 C -0.145019980 0.185023630 0.361515180 C3 C 0.238355180 -0.024468230 -0.103520700 C4 C -0.087663690 0.066428360 0.183360820 C5 C -0.130137630 0.090163010 0.265581170 C6 C 0.307026440 -0.231662470 -0.196523970 C7 C 0.138172770 0.113961090 -0.018336090 C8 C 0.307752540 -0.060451260 -0.144073680 C9 C -0.100751190 0.159396380 0.275138730 C10 C 0.207652090 -0.092990460 -0.111606900 C11 C -0.244048880 0.067075450 0.418844780 C12 C -0.028230700 0.204757480 0.201388590 C13 C 0.057298380 0.217759300 -0.017593730 C14 C 0.141826410 -0.058015880 -0.072892120 C15 C 0.092343670 0.223599370 0.034895500 C16 C 0.013305840 0.181679540 0.121090510 C17 C 0.070640860 0.376344460 -0.086279270 C18 C -0.016870120 0.112031790 0.112389540 C19 C 0.048738020 0.260858140 -0.055682850 C20 C 0.107925620 0.044348840 -0.026956220 C21 C 0.124101990 0.568592310 -0.110108150 C22 C 0.202425140 0.079690610 -0.056169330 C23 C 0.108859160 0.400164920 -0.038861680 C24 C 0.087516120 0.287467890 -0.008966070 C25 C 0.100807030 0.446682800 -0.078086560 C26 C 0.083519410 0.533999260 -0.155219760 C27 C 0.339432490 -0.169849910 -0.191230900 C28 C -0.219128920 0.132942110 0.432498740 C29 C 0.112887140 0.606193230 -0.149356660 N1 N 0.243134650 -0.195451490 -0.158242620 N2 N -0.201514690 0.045620240 0.338274990 N3 N 0.062790200 0.422355670 -0.124916890 H1 H 0.013425990 0.041648250 0.012300630 H2 H 0.221068700 -0.244345260 -0.163946560 H3 H -0.110859630 0.012893410 0.176684160 H4 H -0.222428260 -0.003901630 0.331285320 H5 H -0.007216690 0.257717660 0.210912610 H6 H 0.118587990 -0.111524310 -0.079522510 H7 H 0.115619930 0.277257350 0.041559410 H8 H 0.025522620 0.207296370 -0.062325720 H9 H 0.227468270 0.130480170 -0.051148890 H10 H 0.132268520 0.456536640 -0.033534550 H11 H 0.041193170 0.371870580 -0.130712360 H12 H 0.128751770 0.694078150 -0.173953040 H13 H -0.254123700 0.148328420 0.497034000 H14 H 0.389983630 -0.200819400 -0.222228350 H15 H -0.298930190 0.027688880 0.470762240 H16 H 0.329743710 -0.313102610 -0.231262390 H17 H 0.074772660 0.560382030 -0.184155600 O1 O 0.335381650 -0.001925030 -0.137744370 O2 O 0.150540630 0.631293160 -0.103590140 O3 O -0.120380500 0.245162810 0.371185390 #END data_TH1_02210 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,+y,1/2-z 4 1/2-x,1/2-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,-y,1/2+z 8 1/2+x,1/2+y,1/2-z _cell_length_a 29.9013 _cell_length_b 11.5189 _cell_length_c 22.2106 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.866964370 0.927922140 0.427510720 C2 C 1.048597080 1.018585940 0.348922620 C3 C 0.809907660 0.806330740 0.260639440 C4 C 0.952131620 0.900055840 0.443065780 C5 C 0.995791110 0.924020340 0.422549980 C6 C 0.761975690 0.599079960 0.254788820 C7 C 0.851772750 0.945366400 0.319378190 C8 C 0.791163310 0.769736160 0.201601810 C9 C 1.002711760 0.992722950 0.370980100 C10 C 0.803736250 0.738349060 0.312636650 C11 C 1.075307310 0.901925550 0.434085130 C12 C 0.965400850 1.037318860 0.340056330 C13 C 0.847433660 1.049839740 0.433944310 C14 C 0.821654170 0.773901060 0.368388210 C15 C 0.878850670 1.055133990 0.332067570 C16 C 0.922765090 1.014015530 0.360012790 C17 C 0.809425030 1.208051540 0.482305080 C18 C 0.916280630 0.944906550 0.411866190 C19 C 0.825519890 1.093024810 0.483663510 C20 C 0.845329520 0.876293430 0.371253440 C21 C 0.798797780 1.399272490 0.429010330 C22 C 0.834258740 0.910532730 0.265002660 C23 C 0.838150010 1.231258130 0.380859500 C24 C 0.853879290 1.119009110 0.382103460 C25 C 0.815622840 1.277850790 0.430965680 C26 C 0.771248550 1.365341240 0.531582310 C27 C 0.766687910 0.660355600 0.203130470 C28 C 1.084276800 0.967311090 0.384861070 C29 C 0.776091670 1.437006460 0.483678270 N1 N 0.779758440 0.635844120 0.308202600 N2 N 1.032573310 0.880230200 0.452880860 N3 N 0.787239450 1.254135030 0.531545060 H1 H 0.861981780 0.874590970 0.467518510 H2 H 0.775382870 0.587337730 0.345465470 H3 H 0.947153630 0.846934970 0.482913410 H4 H 1.027543150 0.831087110 0.489767700 H5 H 0.971852600 1.089884490 0.300517150 H6 H 0.816699670 0.720807030 0.408250820 H7 H 0.883825870 1.108376670 0.292117530 H8 H 0.820559790 1.039877340 0.523505640 H9 H 0.838417130 0.960897710 0.224156870 H10 H 0.842378870 1.287209640 0.342032310 H11 H 0.782841660 1.204036020 0.568231990 H12 H 0.763061800 1.524554090 0.485087520 H13 H 1.118456370 0.982904820 0.371132220 H14 H 0.752224080 0.628955820 0.161574730 H15 H 1.101367020 0.863139960 0.461341980 H16 H 0.743912000 0.517662360 0.256802270 H17 H 0.754483440 1.391830870 0.572572900 O1 O 0.796190490 0.827785920 0.155752510 O2 O 0.803856650 1.461499910 0.384666000 O3 O 1.055325500 1.078270960 0.304043630 #END data_TH1_02211 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 +z,+x,+y 3 +y,+z,+x 4 -x,-y,-z 5 -z,-x,-y 6 -y,-z,-x _cell_length_a 20.662 _cell_length_b 20.662 _cell_length_c 20.662 _cell_angle_alpha 116.4093 _cell_angle_beta 116.4093 _cell_angle_gamma 116.4093 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.209285950 0.499366480 0.609296580 C2 C 0.662965410 0.719994760 0.852007790 C3 C 0.248374190 0.559315510 0.859484310 C4 C 0.404547120 0.648689660 0.693899450 C5 C 0.514144770 0.700309540 0.753153470 C6 C 0.211125920 0.663445230 0.947585630 C7 C 0.252936150 0.489850460 0.733813820 C8 C 0.263398240 0.577278610 0.945476100 C9 C 0.547618720 0.666186410 0.789463490 C10 C 0.216065390 0.593857210 0.822906360 C11 C 0.697476090 0.837185790 0.833864210 C12 C 0.470109880 0.579657810 0.765829160 C13 C 0.117834970 0.364588140 0.503465890 C14 C 0.202047940 0.576381870 0.741303910 C15 C 0.269072840 0.434756590 0.675497190 C16 C 0.363110160 0.529184750 0.708011840 C17 C -0.061693080 0.159871360 0.296922220 C18 C 0.330564890 0.564242520 0.672015160 C19 C 0.013335930 0.281525670 0.383942530 C20 C 0.220457560 0.524934800 0.697807050 C21 C -0.108858170 -0.004373200 0.240510790 C22 C 0.266571990 0.506970960 0.813461990 C23 C 0.076924810 0.210643510 0.454309300 C24 C 0.150259750 0.329416700 0.539366570 C25 C -0.030449900 0.123656650 0.331467630 C26 C -0.242020780 -0.044560630 0.089499100 C27 C 0.242028470 0.632273920 0.986371010 C28 C 0.734989760 0.808379690 0.871110020 C29 C -0.217251410 -0.085324160 0.116653350 N1 N 0.198221070 0.645351020 0.868353370 N2 N 0.590618230 0.785505350 0.776560380 N3 N -0.167422450 0.074064220 0.175968430 H1 H 0.184226480 0.526455030 0.581550680 H2 H 0.175105950 0.669997220 0.842056970 H3 H 0.379553370 0.675649090 0.666250600 H4 H 0.566489530 0.809792340 0.750506090 H5 H 0.498476230 0.555333860 0.794932820 H6 H 0.177088050 0.603350420 0.713641810 H7 H 0.294099560 0.407716590 0.703210060 H8 H -0.011602980 0.308536340 0.356336730 H9 H 0.291368750 0.481360350 0.843380010 H10 H 0.098424060 0.179875290 0.477973480 H11 H -0.189602100 0.100177630 0.151453320 H12 H -0.278087790 -0.179746870 0.046188730 H13 H 0.820024520 0.850862450 0.916220340 H14 H 0.251545660 0.647763400 1.049110940 H15 H 0.749738910 0.902607140 0.847242710 H16 H 0.194891860 0.704386570 0.976961980 H17 H -0.322083810 -0.103333410 -0.001968020 O1 O 0.291559290 0.547794380 0.978484110 O2 O -0.083208340 -0.037745170 0.268826570 O3 O 0.693772670 0.691462370 0.884408500 #END data_TH1_02212 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 28.1278 _cell_length_b 13.4836 _cell_length_c 22.2716 _cell_angle_alpha 90.0 _cell_angle_beta 95.3157 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.261779800 0.398756990 0.359349500 C2 C 0.280760360 0.600952910 0.590157890 C3 C 0.371894970 0.548552760 0.271646150 C4 C 0.271560440 0.389283360 0.475986820 C5 C 0.276099420 0.441114630 0.531206390 C6 C 0.441018030 0.443156180 0.216189280 C7 C 0.302194280 0.548284030 0.327358710 C8 C 0.408786620 0.605047240 0.242259480 C9 C 0.276002040 0.545487420 0.532203190 C10 C 0.371621510 0.444168400 0.271661880 C11 C 0.285211530 0.438172040 0.639628950 C12 C 0.271308710 0.597618580 0.477235260 C13 C 0.215796190 0.442818700 0.328484360 C14 C 0.336462920 0.391358090 0.299658640 C15 C 0.261501720 0.591685380 0.359959180 C16 C 0.266876860 0.547155610 0.423298170 C17 C 0.137437470 0.442431810 0.275542830 C18 C 0.267024300 0.442333490 0.422931010 C19 C 0.177354540 0.390178780 0.302296270 C20 C 0.302323310 0.443461780 0.327047260 C21 C 0.094911740 0.602717100 0.247474650 C22 C 0.336536080 0.599703500 0.300008800 C23 C 0.176628340 0.598516040 0.302668190 C24 C 0.215619380 0.547641530 0.328798200 C25 C 0.136804550 0.546809040 0.275548090 C26 C 0.058974990 0.440320200 0.222510340 C27 C 0.443303180 0.543445780 0.214555050 C28 C 0.285382170 0.538394010 0.643748080 C29 C 0.056079940 0.540571070 0.220968870 N1 N 0.406465090 0.394035010 0.243715660 N2 N 0.280735190 0.390013780 0.585372060 N3 N 0.098197230 0.391746720 0.248814430 H1 H 0.261898610 0.317882220 0.359094060 H2 H 0.406201070 0.319344860 0.243780450 H3 H 0.271678570 0.308726340 0.475712050 H4 H 0.280798660 0.315334080 0.584552250 H5 H 0.271367400 0.677923800 0.479535560 H6 H 0.336567290 0.310800620 0.299415590 H7 H 0.261387000 0.672437880 0.360214480 H8 H 0.177485650 0.309621630 0.302046030 H9 H 0.337727200 0.680045140 0.299209690 H10 H 0.175034110 0.678837040 0.301919070 H11 H 0.098727290 0.317062470 0.248862080 H12 H 0.024557250 0.576824270 0.199810720 H13 H 0.288986750 0.574313090 0.687353590 H14 H 0.471084980 0.580138220 0.192423190 H15 H 0.288597870 0.390482980 0.678931110 H16 H 0.466337800 0.396169140 0.195862440 H17 H 0.030494460 0.392934040 0.203063800 O1 O 0.409637880 0.696061280 0.241775590 O2 O 0.093680340 0.693715740 0.246999590 O3 O 0.280770160 0.691939860 0.591973170 #END data_TH1_02213 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,+z 3 1/4-x,1/4+y,1/4+z 4 1/4+x,1/4-y,1/4+z 5 +x,1/2+y,1/2+z 6 -x,1/2-y,1/2+z 7 1/4-x,3/4+y,3/4+z 8 1/4+x,3/4-y,3/4+z 9 1/2+x,+y,1/2+z 10 1/2-x,-y,1/2+z 11 3/4-x,1/4+y,3/4+z 12 3/4+x,1/4-y,3/4+z 13 1/2+x,1/2+y,+z 14 1/2-x,1/2-y,+z 15 3/4-x,3/4+y,1/4+z 16 3/4+x,3/4-y,1/4+z _cell_length_a 41.5915 _cell_length_b 23.681 _cell_length_c 11.5147 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.501023040 0.350297140 0.196720810 C2 C 0.560110120 0.481165730 0.565071170 C3 C 0.419830960 0.457144530 0.118876070 C4 C 0.551760360 0.397747570 0.283212900 C5 C 0.565249620 0.429639480 0.374419510 C6 C 0.406028890 0.490369870 -0.107948780 C7 C 0.453607160 0.405561310 0.252527190 C8 C 0.391446630 0.494006580 0.098410550 C9 C 0.546151700 0.447519340 0.468390330 C10 C 0.439419450 0.439229150 0.026261650 C11 C 0.611312820 0.474759690 0.460017530 C12 C 0.513327790 0.433130110 0.470176030 C13 C 0.485848620 0.301022200 0.262503630 C14 C 0.466273420 0.404269750 0.046674570 C15 C 0.465203120 0.382834100 0.369411890 C16 C 0.500120780 0.402008420 0.381232200 C17 C 0.473971670 0.204181310 0.307078980 C18 C 0.519567510 0.384314650 0.287376960 C19 C 0.489749010 0.244574860 0.237467640 C20 C 0.473080510 0.387867680 0.158744690 C21 C 0.437763030 0.178978100 0.474797730 C22 C 0.427406220 0.439679630 0.232439220 C23 C 0.451003830 0.279184930 0.424196610 C24 C 0.466382830 0.318668570 0.356345730 C25 C 0.454519570 0.221188900 0.400785370 C26 C 0.462392810 0.106913700 0.350158900 C27 C 0.386229130 0.509077030 -0.022854690 C28 C 0.594301920 0.493257240 0.552825810 C29 C 0.443360390 0.120423800 0.441470760 N1 N 0.431905020 0.456486500 -0.085401530 N2 N 0.597542500 0.443875280 0.372886750 N3 N 0.477383950 0.147077880 0.284240880 H1 H 0.516038340 0.336660080 0.124326900 H2 H 0.445953770 0.443616600 -0.151539650 H3 H 0.566707920 0.384157050 0.211085110 H4 H 0.611162110 0.431040010 0.305559770 H5 H 0.499276700 0.447536920 0.543719870 H6 H 0.481236660 0.390675930 -0.025408280 H7 H 0.450210090 0.396454570 0.441691940 H8 H 0.504705380 0.231005640 0.165346690 H9 H 0.411853660 0.454192640 0.301835220 H10 H 0.435863890 0.290903580 0.496936160 H11 H 0.491313830 0.135003640 0.217146950 H12 H 0.431825900 0.087667380 0.491952460 H13 H 0.605889390 0.517614860 0.620363160 H14 H 0.365948690 0.535846790 -0.043479000 H15 H 0.636727740 0.483318290 0.449429510 H16 H 0.402536600 0.501119350 -0.198509220 H17 H 0.466833550 0.063660630 0.324101620 O1 O 0.374079140 0.510086990 0.178003000 O2 O 0.420691720 0.192959500 0.556864130 O3 O 0.543856640 0.497165930 0.647742130 #END data_TH1_02214 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,1/2+y,1/2-z 4 1/2-x,-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,1/2-y,1/2+z 8 1/2+x,+y,1/2-z _cell_length_a 28.6096 _cell_length_b 14.6284 _cell_length_c 13.0909 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.859700840 0.130375950 0.709273100 C2 C 0.679657720 0.146548290 0.912035500 C3 C 0.924038720 -0.087438900 0.881251810 C4 C 0.769350940 0.131582300 0.697008470 C5 C 0.726256940 0.135659760 0.749071060 C6 C 0.965876620 -0.236034940 0.784250770 C7 C 0.882620680 0.056060570 0.869563000 C8 C 0.945560460 -0.160040430 0.945353670 C9 C 0.724892180 0.142195240 0.856298320 C10 C 0.924629550 -0.093085420 0.773928210 C11 C 0.642236370 0.137089000 0.743699810 C12 C 0.767201180 0.144607090 0.911058080 C13 C 0.884400620 0.215761560 0.749273690 C14 C 0.904120240 -0.023835250 0.713896850 C15 C 0.858133590 0.142427630 0.907505260 C16 C 0.809293320 0.140630790 0.860373970 C17 C 0.927188850 0.356738910 0.739880310 C18 C 0.810172700 0.134083520 0.752670880 C19 C 0.905858420 0.281782810 0.690764700 C20 C 0.883457420 0.049558420 0.761855420 C21 C 0.948980180 0.442857560 0.899716440 C22 C 0.902657210 -0.011591160 0.928031320 C23 C 0.904397540 0.295563640 0.904780410 C24 C 0.883563150 0.222355790 0.856975240 C25 C 0.926603320 0.364127460 0.847071530 C26 C 0.970059720 0.497797320 0.728703030 C27 C 0.966512770 -0.234774560 0.887695560 C28 C 0.638475130 0.143414350 0.846594060 C29 C 0.970747160 0.509009110 0.831394110 N1 N 0.945695520 -0.167811150 0.728109790 N2 N 0.684563650 0.133278040 0.695388960 N3 N 0.949072120 0.424312670 0.683288820 H1 H 0.860357650 0.125319650 0.626175310 H2 H 0.946078510 -0.171710870 0.651305360 H3 H 0.770020880 0.126542710 0.614237810 H4 H 0.685622700 0.128595000 0.618669550 H5 H 0.764962520 0.149649110 0.993527000 H6 H 0.904766020 -0.028842870 0.631122780 H7 H 0.857477480 0.147468820 0.990477940 H8 H 0.906509100 0.276722640 0.607994880 H9 H 0.902787660 -0.009264920 1.010795900 H10 H 0.904555470 0.303240740 0.987139910 H11 H 0.949449500 0.418886970 0.606599990 H12 H 0.987644370 0.567900470 0.865031420 H13 H 0.604473040 0.146299000 0.882559320 H14 H 0.982754850 -0.289794610 0.929954280 H15 H 0.612044170 0.134689760 0.693846010 H16 H 0.981259750 -0.290963590 0.740106540 H17 H 0.986039560 0.546207110 0.676737000 O1 O 0.945394260 -0.156375510 1.039030170 O2 O 0.948856610 0.450518380 0.993091030 O3 O 0.677734140 0.152230480 1.005492420 #END data_TH1_02215 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,+y,1/2-z 4 1/2-x,1/2-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,-y,1/2+z 8 1/2+x,1/2+y,1/2-z _cell_length_a 13.4294 _cell_length_b 18.9812 _cell_length_c 40.3514 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.626474120 0.795253300 0.057156250 C2 C 0.422288350 0.527804940 0.042619230 C3 C 0.474867400 0.876216020 0.143369550 C4 C 0.635386660 0.659762680 0.050177050 C5 C 0.583065520 0.595786960 0.046690450 C6 C 0.579927410 0.926958660 0.197958090 C7 C 0.475903010 0.824998010 0.088574810 C8 C 0.417740940 0.903362050 0.172240470 C9 C 0.478272170 0.594945610 0.046284580 C10 C 0.579673590 0.875964010 0.143399390 C11 C 0.585462750 0.469851170 0.040204440 C12 C 0.426215740 0.658943280 0.049414710 C13 C 0.583008270 0.839090700 0.028893540 C14 C 0.633082100 0.850106810 0.115883660 C15 C 0.432774630 0.795128990 0.056483670 C16 C 0.477156530 0.721433290 0.052821170 C17 C 0.584714130 0.913983190 -0.019067250 C18 C 0.582397790 0.721542650 0.053188320 C19 C 0.636506160 0.875936670 0.005501130 C20 C 0.581144430 0.825046850 0.088922650 C21 C 0.424499280 0.954303240 -0.045513760 C22 C 0.423899920 0.850258160 0.115452070 C23 C 0.427343370 0.876208010 0.004513990 C24 C 0.477766920 0.839047780 0.028512380 C25 C 0.479927820 0.914375480 -0.019726590 C26 C 0.588153440 0.988994060 -0.067085430 C27 C 0.479210330 0.928689820 0.199519650 C28 C 0.484820730 0.465371090 0.039624290 C29 C 0.487548140 0.991558310 -0.069118480 N1 N 0.629625320 0.901540790 0.170909050 N2 N 0.634091500 0.532722070 0.043612980 N3 N 0.636262790 0.951598610 -0.042952510 H1 H 0.707672090 0.795304830 0.057439720 H2 H 0.704618050 0.901311520 0.170876800 H3 H 0.716265690 0.659837350 0.050461660 H4 H 0.709072610 0.533447370 0.043911680 H5 H 0.345579010 0.656514160 0.049013890 H6 H 0.713961670 0.850147640 0.116155010 H7 H 0.351699350 0.795076540 0.056203290 H8 H 0.717385050 0.875980880 0.005791820 H9 H 0.343222830 0.851176320 0.116200410 H10 H 0.346726210 0.877573990 0.003329520 H11 H 0.711238440 0.951244980 -0.042433390 H12 H 0.451679190 1.021625530 -0.088505990 H13 H 0.448534600 0.414833800 0.036895600 H14 H 0.442065400 0.949118710 0.221273920 H15 H 0.633139660 0.424058890 0.038009600 H16 H 0.626824790 0.945537820 0.217973120 H17 H 0.636209010 1.016320500 -0.084393340 O1 O 0.326352290 0.904009540 0.172693920 O2 O 0.333155520 0.955318300 -0.046502150 O3 O 0.330929710 0.525969640 0.042219230 #END data_TH1_02216 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 37.9406 _cell_length_b 11.6022 _cell_length_c 22.9099 _cell_angle_alpha 90.0 _cell_angle_beta 149.4889 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.099476100 0.745935770 0.925775330 C2 C 0.156027340 0.255048650 1.010804360 C3 C 0.309012800 0.877031300 1.227678680 C4 C 0.079831800 0.543065120 0.853570290 C5 C 0.094858800 0.424225010 0.877482370 C6 C 0.354123680 1.040670670 1.211430580 C7 C 0.217351470 0.755471130 1.134127740 C8 C 0.381951050 0.918408020 1.335343720 C9 C 0.139799400 0.380208130 0.984610410 C10 C 0.263416820 0.919117910 1.119607970 C11 C 0.079164800 0.233278230 0.816437300 C12 C 0.169640460 0.456519490 1.067805920 C13 C 0.073615730 0.769437710 0.950780900 C14 C 0.194354070 0.879285400 1.018070630 C15 C 0.182716970 0.666759010 1.124460960 C16 C 0.155035760 0.572533520 1.044620580 C17 C -0.003112950 0.840618030 0.915641240 C18 C 0.109813300 0.615615390 0.936689120 C19 C 0.013269530 0.825949550 0.879492420 C20 C 0.172095430 0.798447190 1.026146630 C21 C 0.024719230 0.813171900 1.061957940 C22 C 0.284739470 0.794450980 1.233138970 C23 C 0.102742260 0.740832780 1.093857120 C24 C 0.118817460 0.726442370 1.058720400 C25 C 0.041449920 0.798216990 1.022918470 C26 C -0.080686490 0.912627110 0.878686590 C27 C 0.400587850 1.003769910 1.317969860 C28 C 0.121895900 0.185408050 0.917611970 C29 C -0.040119710 0.873977660 0.980709580 N1 N 0.287453630 1.000379280 1.114506210 N2 N 0.065582520 0.348921870 0.795788780 N3 N -0.063391240 0.897064780 0.846018480 H1 H 0.064584380 0.779126750 0.842488990 H2 H 0.254738820 1.030376190 1.037087570 H3 H 0.045081560 0.576162200 0.770623320 H4 H 0.033444410 0.380606090 0.719197060 H5 H 0.204019560 0.419936760 1.149414750 H6 H 0.159580840 0.912321400 0.935092200 H7 H 0.217560290 0.633618940 1.207624570 H8 H -0.021471690 0.859006570 0.796541510 H9 H 0.321122090 0.763775610 1.317632120 H10 H 0.135953940 0.709216830 1.175921990 H11 H -0.095201400 0.927335020 0.769293870 H12 H -0.055223940 0.887642740 1.004098600 H13 H 0.131611520 0.093594960 0.931335940 H14 H 0.452977010 1.037298100 1.393005110 H15 H 0.053344800 0.182935480 0.746219730 H16 H 0.367015290 1.104022980 1.196830050 H17 H -0.129023610 0.957965620 0.817234440 O1 O 0.422507160 0.882746530 1.430380100 O2 O 0.062910890 0.776858460 1.155195980 O3 O 0.195095610 0.215004640 1.103699850 #END data_TH1_02217 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,1/2+z 3 1/2-x,1/2+y,1/2+z 4 1/2+x,1/2-y,+z _cell_length_a 23.9308 _cell_length_b 13.5096 _cell_length_c 12.6038 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.677092640 0.039341910 0.091852820 C2 C 0.520621340 -0.150777710 -0.194389330 C3 C 0.828376570 -0.113883300 0.004316610 C4 C 0.599465750 0.054650740 -0.050385640 C5 C 0.561989250 0.005716960 -0.118948350 C6 C 0.925946900 -0.011139050 -0.045339270 C7 C 0.731376870 -0.111206610 0.057207670 C8 C 0.878990510 -0.171511750 -0.025160170 C9 C 0.559970870 -0.098355770 -0.122413510 C10 C 0.829353350 -0.009750580 0.007286370 C11 C 0.489778070 0.014097980 -0.251344820 C12 C 0.595934830 -0.153122710 -0.056404790 C13 C 0.662219340 -0.006391290 0.199045230 C14 C 0.781112110 0.044142440 0.035363560 C15 C 0.674187720 -0.153093710 0.086944900 C16 C 0.632540390 -0.105489530 0.010558770 C17 C 0.638001720 -0.009051390 0.383920160 C18 C 0.634142130 -0.000936970 0.013270230 C19 C 0.651104090 0.044616970 0.291253640 C20 C 0.732922890 -0.006651230 0.059888640 C21 C 0.622513600 -0.170571370 0.479624230 C22 C 0.778501920 -0.163684200 0.029790650 C23 C 0.647834560 -0.163204650 0.286957120 C24 C 0.660633090 -0.110947380 0.196439340 C25 C 0.636279960 -0.113180700 0.382401650 C26 C 0.613787310 -0.009995960 0.569104540 C27 C 0.927824910 -0.111256890 -0.049724250 C28 C 0.485731790 -0.085677050 -0.258532830 C29 C 0.611427520 -0.110097690 0.573043330 N1 N 0.878495730 0.039053460 -0.017826360 N2 N 0.526555890 0.059415850 -0.184018050 N3 N 0.626617560 0.039975670 0.477965850 H1 H 0.678312070 0.120010120 0.093906410 H2 H 0.879100340 0.113565870 -0.015648340 H3 H 0.600695140 0.135001000 -0.048317720 H4 H 0.528073290 0.133875510 -0.181412930 H5 H 0.593363970 -0.233120010 -0.060952040 H6 H 0.782307140 0.124494660 0.037419460 H7 H 0.672973080 -0.233639930 0.084887800 H8 H 0.652325940 0.124968650 0.293273860 H9 H 0.779117200 -0.243866220 0.026764280 H10 H 0.646171120 -0.243378170 0.288406260 H11 H 0.627873910 0.114485490 0.478871070 H12 H 0.601161160 -0.147482170 0.646378000 H13 H 0.456211860 -0.119319980 -0.312585960 H14 H 0.966009560 -0.148817460 -0.071777710 H15 H 0.464209030 0.063646770 -0.298337310 H16 H 0.961793450 0.034855650 -0.063310060 H17 H 0.605681960 0.036158950 0.637672030 O1 O 0.878977270 -0.262326590 -0.028235870 O2 O 0.620817480 -0.261381290 0.479925920 O3 O 0.518243460 -0.241455470 -0.198590930 #END data_TH1_02218 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 +z,+x,+y 3 +y,+z,+x 4 -x,-y,-z 5 -z,-x,-y 6 -y,-z,-x _cell_length_a 17.7116 _cell_length_b 17.7116 _cell_length_c 17.7116 _cell_angle_alpha 104.1485 _cell_angle_beta 104.1485 _cell_angle_gamma 104.1485 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.724838190 0.222462820 0.142595260 C2 C 1.025965410 0.246097970 0.382480810 C3 C 0.600828690 0.318503270 0.305885270 C4 C 0.884139990 0.270895330 0.196485290 C5 C 0.955962350 0.275425950 0.255965220 C6 C 0.535157730 0.443347220 0.287608160 C7 C 0.673562390 0.227107500 0.259790760 C8 C 0.558874770 0.348633040 0.364405730 C9 C 0.950653840 0.241697210 0.319414960 C10 C 0.607496710 0.351936150 0.242490110 C11 C 1.103671390 0.318577040 0.309626370 C12 C 0.872535490 0.203289520 0.322761210 C13 C 0.678231580 0.130151450 0.110048500 C14 C 0.647401260 0.322885300 0.187337800 C15 C 0.713348410 0.159645380 0.259254340 C16 C 0.802370810 0.198813360 0.264763900 C17 C 0.603156110 -0.002772670 0.008797200 C18 C 0.808564560 0.232928500 0.201361540 C19 C 0.644453320 0.081890480 0.028563790 C20 C 0.679831010 0.261209220 0.196393710 C21 C 0.553075720 -0.126775800 0.051193340 C22 C 0.634590510 0.255535700 0.313561110 C23 C 0.631639440 0.013333080 0.153991730 C24 C 0.671964220 0.095977490 0.173399130 C25 C 0.596479450 -0.037576730 0.071290180 C26 C 0.528062910 -0.135319240 -0.093639830 C27 C 0.526637900 0.413879590 0.349848100 C28 C 1.102876120 0.287417870 0.372168030 C29 C 0.519456440 -0.172631190 -0.036566460 N1 N 0.574213760 0.413898700 0.235091870 N2 N 1.032923830 0.313202380 0.252841730 N3 N 0.568486770 -0.053023650 -0.072535130 H1 H 0.729654950 0.248799070 0.093694560 H2 H 0.579054730 0.437730940 0.189685220 H3 H 0.888910230 0.297122480 0.147767820 H4 H 1.036577210 0.337298320 0.207391120 H5 H 0.870537590 0.177942360 0.372368710 H6 H 0.652213970 0.349099940 0.138619830 H7 H 0.708539430 0.133354950 0.308085120 H8 H 0.649257390 0.108143810 -0.020130290 H9 H 0.628430970 0.231089640 0.362999420 H10 H 0.625433470 -0.015330850 0.200652160 H11 H 0.573337060 -0.027989700 -0.117151070 H12 H 0.487121650 -0.237873310 -0.055220050 H13 H 1.159912880 0.292651040 0.416127740 H14 H 0.495414670 0.438466060 0.390378200 H15 H 1.160191700 0.349462140 0.300965670 H16 H 0.511619370 0.491791320 0.275839570 H17 H 0.503512050 -0.168367110 -0.159100790 O1 O 0.552448210 0.320291980 0.420093020 O2 O 0.546575700 -0.158278130 0.104791350 O3 O 1.022625900 0.217086330 0.438292160 #END data_TH1_02219 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 -x,-y,-z 4 +x,-y,1/2+z _cell_length_a 17.9329 _cell_length_b 11.1314 _cell_length_c 22.8941 _cell_angle_alpha 90.0 _cell_angle_beta 95.2403 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.918948250 0.119731500 0.668159660 C2 C 0.838358510 -0.040033200 0.429618900 C3 C 0.700603340 0.217786630 0.717533250 C4 C 0.925416060 -0.043206990 0.588025840 C5 C 0.904669210 -0.078888760 0.529706430 C6 C 0.648222470 0.133384330 0.820890580 C7 C 0.798664660 0.224907760 0.651967660 C8 C 0.624770760 0.255275320 0.731797800 C9 C 0.860579190 -0.003373600 0.491214400 C10 C 0.745312520 0.141410290 0.755146300 C11 C 0.908163610 -0.226067630 0.453104560 C12 C 0.837387620 0.108512420 0.511725810 C13 C 0.956050910 0.241109260 0.659323760 C14 C 0.817143750 0.106451020 0.741186600 C15 C 0.837417150 0.260960780 0.597893930 C16 C 0.857580530 0.143484420 0.568631870 C17 C 1.051297280 0.392950190 0.671795840 C18 C 0.901878180 0.066800250 0.606834260 C19 C 1.025034570 0.277350590 0.684556140 C20 C 0.842993570 0.148174400 0.690122190 C21 C 1.034882400 0.592393290 0.620074720 C22 C 0.728571390 0.258938900 0.665664960 C23 C 0.937508670 0.430684850 0.608744450 C24 C 0.911784220 0.317892620 0.621150700 C25 C 1.007773320 0.470292340 0.633855900 C26 C 1.147399660 0.543751920 0.684923040 C27 C 0.602424800 0.206555430 0.786660160 C28 C 0.865894520 -0.157783080 0.413877810 C29 C 1.108371450 0.622478340 0.648843880 N1 N 0.717636960 0.101053590 0.806158120 N2 N 0.927393560 -0.188955980 0.509400820 N3 N 1.120419290 0.432178420 0.696448090 H1 H 0.953122860 0.060526140 0.697615420 H2 H 0.749723650 0.046412580 0.833007810 H3 H 0.959454040 -0.102154200 0.617380950 H4 H 0.958934580 -0.242848240 0.537019520 H5 H 0.803490010 0.164558250 0.481013020 H6 H 0.851203940 0.047479140 0.770513480 H7 H 0.803289170 0.320072020 0.568483860 H8 H 1.059058890 0.218358480 0.713897510 H9 H 0.692781530 0.317624540 0.637641480 H10 H 0.905358680 0.492357520 0.579726740 H11 H 1.151467910 0.376689440 0.723583370 H12 H 1.131236430 0.710126080 0.640600830 H13 H 0.851613900 -0.189662180 0.369642100 H14 H 0.547803960 0.230491820 0.799518100 H15 H 0.929131030 -0.313748670 0.442213030 H16 H 0.632594340 0.096329650 0.861788250 H17 H 1.202065560 0.564498730 0.706680680 O1 O 0.584929620 0.321779970 0.699565180 O2 O 0.997759130 0.661166950 0.587119970 O3 O 0.799922910 0.024514730 0.395390870 #END data_TH1_02220 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 +x,-y,1/2+z _cell_length_a 13.3844 _cell_length_b 14.8795 _cell_length_c 11.5407 _cell_angle_alpha 90.0 _cell_angle_beta 55.0342 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.823281780 0.247315860 0.337646140 C2 C 1.263657750 0.077564490 -0.126667840 C3 C 0.967499310 0.507123980 0.335216900 C4 C 0.933993690 0.159051830 0.101766390 C5 C 1.042816400 0.118522820 -0.009285490 C6 C 0.857651930 0.665594960 0.332755130 C7 C 0.971218560 0.344854270 0.337184910 C8 C 1.022139100 0.594327610 0.334463600 C9 C 1.148378880 0.120083180 -0.010132890 C10 C 0.862641380 0.504062490 0.334719470 C11 C 1.151625750 0.036654410 -0.228533640 C12 C 1.143943110 0.162733600 0.101566060 C13 C 0.804479240 0.201565380 0.467288140 C14 C 0.811592390 0.420989540 0.335463980 C15 C 1.017142410 0.251139140 0.338564020 C16 C 1.037814020 0.202328150 0.210037530 C17 C 0.696421400 0.122027790 0.688216670 C18 C 0.932447930 0.200276970 0.209612390 C19 C 0.698661240 0.161428280 0.575634020 C20 C 0.865893180 0.342723720 0.336682730 C21 C 0.799366440 0.082277570 0.808227170 C22 C 1.020913700 0.425996390 0.336463070 C23 C 0.907421250 0.165123500 0.577823580 C24 C 0.909773220 0.203616590 0.467859410 C25 C 0.800641390 0.123605310 0.690070950 C26 C 0.586471170 0.042360370 0.909462530 C27 C 0.958278300 0.673246810 0.333180710 C28 C 1.256248250 0.035764740 -0.235738160 C29 C 0.683427090 0.041555390 0.917694520 N1 N 0.810281050 0.584011790 0.333487960 N2 N 1.047465510 0.076519310 -0.119368780 N3 N 0.591465650 0.081129640 0.798832250 H1 H 0.742017960 0.245716660 0.337257640 H2 H 0.735254890 0.581663060 0.333136060 H3 H 0.853029280 0.157476650 0.101418220 H4 H 0.971826690 0.075487730 -0.118551200 H5 H 1.226747640 0.162785020 0.097806440 H6 H 0.730648390 0.419363880 0.335077000 H7 H 1.098286410 0.252742020 0.338945440 H8 H 0.617729830 0.159852240 0.575219420 H9 H 1.101560670 0.430638490 0.336824170 H10 H 0.986094930 0.165218300 0.582381920 H11 H 0.516999260 0.080079860 0.797289220 H12 H 0.676603050 0.010342990 1.006617200 H13 H 1.337172540 0.003667670 -0.323506910 H14 H 0.993555910 0.738772330 0.332566990 H15 H 1.144374940 0.005948830 -0.308534430 H16 H 0.808998490 0.723445240 0.331806560 H17 H 0.499620050 0.012453920 0.989746070 O1 O 1.113550090 0.598406120 0.334842750 O2 O 0.889274280 0.082981400 0.811798700 O3 O 1.356668160 0.078235310 -0.129343300 #END data_TH1_02221 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,1/2+z 3 1/2-x,+y,1/2+z 4 1/2+x,-y,+z _cell_length_a 14.5636 _cell_length_b 14.4019 _cell_length_c 13.6945 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.067537160 0.717704470 0.505229550 C2 C -0.253561520 0.895741530 0.338857900 C3 C 0.280253910 0.856452210 0.341636800 C4 C -0.085847200 0.805434650 0.530655900 C5 C -0.162939640 0.848104920 0.487461830 C6 C 0.429896740 0.938724370 0.434486890 C7 C 0.137959000 0.770919440 0.352481970 C8 C 0.351033060 0.903079190 0.280640540 C9 C -0.172562310 0.850942630 0.385237690 C10 C 0.288118560 0.853596180 0.444029960 C11 C -0.305959630 0.929825740 0.505345360 C12 C -0.104070850 0.810548260 0.326506820 C13 C 0.064801900 0.621027680 0.459421550 C14 C 0.220597250 0.809177480 0.501149000 C15 C 0.051384060 0.722029350 0.316102110 C16 C -0.028780180 0.768875720 0.368536280 C17 C 0.066508960 0.454341200 0.455334800 C18 C -0.019956960 0.766497770 0.471288320 C19 C 0.070030880 0.537917810 0.508829280 C20 C 0.146687260 0.768543910 0.455242720 C21 C 0.053992790 0.367969380 0.295796800 C22 C 0.203929480 0.814300270 0.296850210 C23 C 0.052594960 0.541682940 0.304572450 C24 C 0.056026110 0.623322770 0.356662390 C25 C 0.057778240 0.455655600 0.352986640 C26 C 0.068381860 0.287381680 0.452930840 C27 C 0.426473570 0.943948420 0.335802980 C28 C -0.319378710 0.934933110 0.407624030 C29 C 0.060047030 0.283778320 0.354498270 N1 N 0.363305160 0.895141910 0.487897630 N2 N -0.230442380 0.887934690 0.545070820 N3 N 0.071603660 0.369577050 0.502779630 H1 H 0.074310350 0.715895440 0.584510920 H2 H 0.368794540 0.893013780 0.561173230 H3 H -0.079072390 0.803619950 0.609622910 H4 H -0.223413870 0.885828590 0.618198280 H5 H -0.113496120 0.813896440 0.248066710 H6 H 0.227315030 0.807358520 0.580121480 H7 H 0.044624370 0.723842500 0.236940480 H8 H 0.076783380 0.536140320 0.587799380 H9 H 0.199882990 0.817699850 0.217891810 H10 H 0.045907310 0.540336160 0.225749020 H11 H 0.077850040 0.368800310 0.576016330 H12 H 0.057699610 0.217643620 0.317164140 H13 H -0.379847250 0.968548420 0.378428570 H14 H 0.480233630 0.978926100 0.295607820 H15 H -0.354090740 0.958521150 0.557552100 H16 H 0.485382480 0.968660320 0.476715430 H17 H 0.072971920 0.225587850 0.497755030 O1 O 0.345399530 0.906333400 0.191272400 O2 O 0.046424340 0.367657210 0.206525540 O3 O -0.263186380 0.898955160 0.249874350 #END data_TH1_02222 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,+y,1/2-z 4 1/2-x,1/2-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,-y,1/2+z 8 1/2+x,1/2+y,1/2-z _cell_length_a 21.8927 _cell_length_b 13.8961 _cell_length_c 21.342 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.863726510 0.373813500 0.190006130 C2 C 0.815798590 0.621753340 -0.022980840 C3 C 0.914744770 0.113348310 0.093283050 C4 C 0.881725680 0.535648210 0.132716060 C5 C 0.868955830 0.593832010 0.080198980 C6 C 1.021825470 0.014802010 0.122891740 C7 C 0.846868070 0.247432030 0.111680270 C8 C 0.929462380 0.024007070 0.058028530 C9 C 0.829608080 0.561033920 0.032616200 C10 C 0.953763350 0.147884600 0.140628770 C11 C 0.883500470 0.742326040 0.024280590 C12 C 0.803097990 0.469168540 0.038125780 C13 C 0.799634260 0.351281250 0.214209480 C14 C 0.939348960 0.232676890 0.173765980 C15 C 0.790846730 0.311505860 0.102698920 C16 C 0.815511030 0.412280710 0.089347690 C17 C 0.718813100 0.337191200 0.289727050 C18 C 0.855103100 0.446085390 0.136802930 C19 C 0.779719820 0.361295870 0.275065090 C20 C 0.886443820 0.281330640 0.159120960 C21 C 0.614562050 0.277753340 0.257858430 C22 C 0.861009180 0.164658390 0.079388690 C23 C 0.700579240 0.293936400 0.181193690 C24 C 0.760010280 0.317423250 0.166798020 C25 C 0.678885540 0.303396270 0.242955750 C26 C 0.638533140 0.323619330 0.366133820 C27 C 0.986309810 -0.022271120 0.076874210 C28 C 0.846107820 0.715135900 -0.023078410 C29 C 0.597820720 0.290743640 0.323411250 N1 N 1.006613600 0.097237360 0.154196290 N2 N 0.894988610 0.684259490 0.074641010 N3 N 0.697337600 0.346417520 0.350467380 H1 H 0.894279660 0.399931050 0.226603430 H2 H 1.034465860 0.122078950 0.188092030 H3 H 0.912157770 0.561634330 0.169179360 H4 H 0.923131850 0.707579650 0.108741450 H5 H 0.773018340 0.446016120 0.000702560 H6 H 0.969768630 0.258719150 0.210223270 H7 H 0.760343720 0.285425090 0.066154310 H8 H 0.810165990 0.387306860 0.311508480 H9 H 0.831933980 0.136187050 0.042692420 H10 H 0.668709710 0.267722120 0.146268960 H11 H 0.725986400 0.370611520 0.383859420 H12 H 0.551607570 0.273310770 0.337269390 H13 H 0.837930390 0.762712840 -0.062298120 H14 H 0.999595760 -0.087630650 0.052970820 H15 H 0.906406640 0.811408310 0.025028870 H16 H 1.064203200 -0.018560300 0.137531130 H17 H 0.626934150 0.333731320 0.415031730 O1 O 0.896040020 -0.007255630 0.016577170 O2 O 0.579049200 0.248137560 0.217745220 O3 O 0.781629740 0.594437380 -0.064970510 #END data_TH1_02223 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 1/2-x,1/2+y,-z 4 -x,-y,+z _cell_length_a 10.3839 _cell_length_b 28.5188 _cell_length_c 11.4992 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.921668390 0.397923270 0.837481680 C2 C 0.533559570 0.270583400 1.015786620 C3 C 1.118060710 0.432389530 1.156817230 C4 C 0.806085520 0.317577410 0.826214790 C5 C 0.710745740 0.287605850 0.872017900 C6 C 1.385083780 0.425846700 1.175749290 C7 C 0.925592070 0.423927790 1.040744450 C8 C 1.179330110 0.444838610 1.269548390 C9 C 0.634397990 0.301885220 0.966751770 C10 C 1.192531920 0.417602340 1.061347840 C11 C 0.599127800 0.213746880 0.866915040 C12 C 0.654476670 0.346580150 1.015334250 C13 C 0.844098720 0.442211800 0.811452040 C14 C 1.133412030 0.405891050 0.954851940 C15 C 0.781846250 0.425150960 1.012629050 C16 C 0.747487030 0.375878420 0.970747340 C17 C 0.766544030 0.507142790 0.698429850 C18 C 0.823491950 0.361109610 0.875585880 C19 C 0.843987610 0.466725790 0.708280020 C20 C 1.001496930 0.409130310 0.945546050 C21 C 0.608367710 0.564839780 0.783128060 C22 C 0.983460580 0.435345920 1.144617500 C23 C 0.692573500 0.496480490 0.896803520 C24 C 0.768104340 0.457026640 0.906577020 C25 C 0.690417200 0.522272620 0.792493320 C26 C 0.690150230 0.571927310 0.583691170 C27 C 1.319127180 0.440299880 1.270834850 C28 C 0.522496690 0.225317270 0.957808330 C29 C 0.614762650 0.588356660 0.670747570 N1 N 1.324971410 0.414725820 1.073616840 N2 N 0.690786320 0.243597350 0.824406690 N3 N 0.764236360 0.532598320 0.595889590 H1 H 0.980285110 0.386508560 0.764064080 H2 H 1.378070200 0.404137600 1.005192190 H3 H 0.864495960 0.306220740 0.753088390 H4 H 0.745530630 0.233451430 0.756630350 H5 H 0.594134230 0.356526340 1.088196240 H6 H 1.191759900 0.394519300 0.881699110 H7 H 0.723324870 0.436546700 1.085941640 H8 H 0.902392120 0.455348180 0.635169770 H9 H 0.928856650 0.446847730 1.219727670 H10 H 0.632898290 0.509044830 0.967596600 H11 H 0.818784360 0.521709040 0.528696160 H12 H 0.557241910 0.619579420 0.658410590 H13 H 0.450845260 0.200926980 0.989446580 H14 H 1.369472570 0.448841590 1.350400940 H15 H 0.592308450 0.180292710 0.822742240 H16 H 1.488929780 0.422263430 1.175055520 H17 H 0.696145550 0.588921880 0.499623990 O1 O 1.116068030 0.457793130 1.353804770 O2 O 0.541348020 0.578607170 0.864160820 O3 O 0.466038160 0.282384510 1.098373060 #END data_TH1_02224 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,+z 3 1/4-x,1/4+y,1/4+z 4 1/4+x,1/4-y,1/4+z 5 +x,1/2+y,1/2+z 6 -x,1/2-y,1/2+z 7 1/4-x,3/4+y,3/4+z 8 1/4+x,3/4-y,3/4+z 9 1/2+x,+y,1/2+z 10 1/2-x,-y,1/2+z 11 3/4-x,1/4+y,3/4+z 12 3/4+x,1/4-y,3/4+z 13 1/2+x,1/2+y,+z 14 1/2-x,1/2-y,+z 15 3/4-x,3/4+y,1/4+z 16 3/4+x,3/4-y,1/4+z _cell_length_a 38.5151 _cell_length_b 32.0564 _cell_length_c 10.5167 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.626355060 0.960930920 0.606335800 C2 C 0.699143060 0.813556230 0.429575490 C3 C 0.712826650 1.031957300 0.751577310 C4 C 0.638746200 0.907886790 0.426207650 C5 C 0.656917650 0.871966600 0.386726850 C6 C 0.723323500 1.114859770 0.681429370 C7 C 0.678850570 0.968829330 0.736114360 C8 C 0.743180840 1.054549370 0.805363430 C9 C 0.679840480 0.851462220 0.470140830 C10 C 0.689776710 1.051761090 0.667068310 C11 C 0.669733720 0.821547870 0.224026690 C12 C 0.684412400 0.867309640 0.593799180 C13 C 0.608369810 0.945450590 0.726898630 C14 C 0.661073750 1.030038280 0.616658410 C15 C 0.668576810 0.923611960 0.762340700 C16 C 0.666700000 0.902364980 0.632495040 C17 C 0.561137390 0.933670540 0.871566250 C18 C 0.643755220 0.922657750 0.547787910 C19 C 0.573674330 0.949805140 0.755596820 C20 C 0.655899990 0.989084430 0.651345610 C21 C 0.570767130 0.896267160 1.079429100 C22 C 0.706850460 0.990080640 0.785225060 C23 C 0.619012110 0.909440470 0.924847750 C24 C 0.631294480 0.925170400 0.811707610 C25 C 0.583689810 0.913406730 0.956858020 C26 C 0.513462500 0.922215070 1.015055040 C27 C 0.746453170 1.097667350 0.763069200 C28 C 0.692136640 0.800371390 0.299449590 C29 C 0.533747110 0.902406980 1.101208500 N1 N 0.695725690 1.092973920 0.634127320 N2 N 0.652477590 0.856304420 0.265082130 N3 N 0.526390210 0.937531080 0.903329900 H1 H 0.608657110 0.976575890 0.540936990 H2 H 0.679199420 1.107082740 0.573645200 H3 H 0.621116080 0.923480600 0.361094500 H4 H 0.636064380 0.871026970 0.205553770 H5 H 0.702242370 0.850814800 0.655707070 H6 H 0.643438460 1.045609120 0.551512830 H7 H 0.686250170 0.907992440 0.827636760 H8 H 0.556053230 0.965392870 0.690437440 H9 H 0.725068280 0.975728750 0.850488130 H10 H 0.635700210 0.893682060 0.992537760 H11 H 0.510299820 0.952042360 0.842159930 H12 H 0.522744800 0.890638870 1.188765440 H13 H 0.705397970 0.772973740 0.264186820 H14 H 0.768027920 1.115799790 0.798826170 H15 H 0.664196600 0.812222510 0.127128630 H16 H 0.725328930 1.146835060 0.648949710 H17 H 0.485914040 0.927066620 1.029571460 O1 O 0.763578120 1.037827620 0.879154340 O2 O 0.590018390 0.878508330 1.155074730 O3 O 0.719251840 0.795244120 0.500878730 #END data_TH1_02225 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 +z,+x,+y 3 +y,+z,+x 4 -x,-y,-z 5 -z,-x,-y 6 -y,-z,-x _cell_length_a 20.4789 _cell_length_b 20.4789 _cell_length_c 20.4789 _cell_angle_alpha 115.3603 _cell_angle_beta 115.3603 _cell_angle_gamma 115.3603 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.821680050 0.119276110 0.273116690 C2 C 0.554577390 0.091935570 -0.026971920 C3 C 0.761370140 0.185190980 0.457152030 C4 C 0.671933780 0.013641750 0.074704660 C5 C 0.608482010 0.009939370 0.004357340 C6 C 0.698140980 0.063241280 0.489883550 C7 C 0.811564980 0.220895880 0.379901810 C8 C 0.741985790 0.212453170 0.521455040 C9 C 0.621024930 0.094939850 0.046412180 C10 C 0.748278930 0.099838050 0.413500800 C11 C 0.470008650 -0.083466630 -0.177630960 C12 C 0.697906320 0.183925090 0.159883670 C13 C 0.937390150 0.229561050 0.352196330 C14 C 0.766896800 0.074708860 0.352665220 C15 C 0.846426320 0.277424190 0.352907350 C16 C 0.759902940 0.187674580 0.228665650 C17 C 1.125185330 0.355828610 0.455939310 C18 C 0.746504530 0.101780180 0.185373670 C19 C 1.022972140 0.248632750 0.381497440 C20 C 0.798133230 0.134980300 0.336521800 C21 C 1.247134450 0.555542870 0.578311520 C22 C 0.793362470 0.245309410 0.439261350 C23 C 1.050714340 0.420098910 0.468223460 C24 C 0.950897090 0.315528420 0.395582750 C25 C 1.139728460 0.442167520 0.499744760 C26 C 1.313029600 0.480864230 0.559132490 C27 C 0.709264100 0.144205520 0.534064860 C28 C 0.478028100 -0.004498390 -0.142519730 C29 C 1.332482090 0.567485650 0.604241070 N1 N 0.716784580 0.040816560 0.431239440 N2 N 0.532739760 -0.077538220 -0.107347610 N3 N 1.212935750 0.377794860 0.487118670 H1 H 0.811302720 0.052978500 0.239668050 H2 H 0.707467940 -0.020219970 0.399931850 H3 H 0.661620660 -0.052379980 0.041421020 H4 H 0.523896450 -0.138270480 -0.137261110 H5 H 0.705596270 0.248033010 0.189683650 H6 H 0.756570000 0.008678410 0.319332020 H7 H 0.856781310 0.343617020 0.386304160 H8 H 1.012609990 0.182578210 0.348170570 H9 H 0.802735270 0.310500010 0.473948930 H10 H 1.064565700 0.488331410 0.503409500 H11 H 1.202345630 0.315893280 0.455673750 H12 H 1.412586350 0.648050040 0.660981850 H13 H 0.427239900 -0.011555830 -0.200172460 H14 H 0.693910640 0.159935990 0.580043380 H15 H 0.413639570 -0.155670710 -0.263128340 H16 H 0.673909560 0.011704970 0.498387510 H17 H 1.375399630 0.488146220 0.577404630 O1 O 0.752936170 0.286542930 0.560160860 O2 O 1.261465980 0.631928410 0.617437140 O3 O 0.564281700 0.165223690 0.008108510 #END data_TH1_02226 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 -x,-y,-z 4 +x,-y,1/2+z _cell_length_a 21.492 _cell_length_b 10.7613 _cell_length_c 15.6799 _cell_angle_alpha 90.0 _cell_angle_beta 84.0971 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.656845590 0.613550660 0.788366060 C2 C 0.896623640 0.865306840 0.763162560 C3 C 0.569797810 0.778640680 1.021469880 C4 C 0.741921120 0.741650510 0.698277790 C5 C 0.800401990 0.801863130 0.694645210 C6 C 0.450558660 0.882719950 1.029750560 C7 C 0.655528240 0.673936920 0.939362110 C8 C 0.542664660 0.833921410 1.103945600 C9 C 0.834899070 0.802128340 0.766238000 C10 C 0.536329980 0.778470770 0.948886530 C11 C 0.881363530 0.920962350 0.614981370 C12 C 0.810216770 0.741376760 0.841715330 C13 C 0.673235960 0.482697260 0.816510680 C14 C 0.562512930 0.725774180 0.871007190 C15 C 0.719677240 0.612699070 0.921587850 C16 C 0.753146170 0.682565700 0.845378640 C17 C 0.676565120 0.259708630 0.812376730 C18 C 0.718981630 0.682987560 0.773021760 C19 C 0.657791800 0.373319660 0.778259980 C20 C 0.621419330 0.674368440 0.866952200 C21 C 0.730630750 0.138641310 0.920970520 C22 C 0.629897850 0.725406690 1.015321150 C23 C 0.725661520 0.371189230 0.922099960 C24 C 0.707375080 0.482161380 0.888892170 C25 C 0.710580400 0.257876180 0.884426900 C26 C 0.679326240 0.036412730 0.807057030 C27 C 0.480221520 0.885918960 1.101865610 C28 C 0.916878380 0.924686450 0.681462350 C29 C 0.712096570 0.028142870 0.876146970 N1 N 0.477195910 0.830930620 0.955131910 N2 N 0.824804440 0.861751360 0.620462570 N3 N 0.661785560 0.148049750 0.775443360 H1 H 0.630505630 0.613912750 0.732521190 H2 H 0.453331950 0.830705350 0.903116840 H3 H 0.715668420 0.741992200 0.642667750 H4 H 0.800039310 0.861450700 0.569315150 H5 H 0.837914700 0.743275560 0.895704280 H6 H 0.536293670 0.726114070 0.815364840 H7 H 0.745975290 0.612346450 0.977350280 H8 H 0.631551160 0.373712630 0.722638450 H9 H 0.654447140 0.727007730 1.072341480 H10 H 0.751881850 0.366623640 0.977493740 H11 H 0.637442890 0.149579890 0.723894220 H12 H 0.725282100 -0.061583920 0.899636090 H13 H 0.961432440 0.972300450 0.675128980 H14 H 0.457901220 0.927571140 1.159916990 H15 H 0.895636760 0.964510590 0.553806690 H16 H 0.404170100 0.920866530 1.026979850 H17 H 0.665145470 -0.044628850 0.772933740 O1 O 0.571107000 0.835008090 1.167937220 O2 O 0.760299560 0.135091070 0.983767730 O3 O 0.927402460 0.866611240 0.824904630 #END data_TH1_02227 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 10.502 _cell_length_b 13.7653 _cell_length_c 39.6408 _cell_angle_alpha 90.0 _cell_angle_beta 83.4379 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.047549300 0.927915910 0.635209220 C2 C -0.221077470 1.135944090 0.749110770 C3 C 0.425134820 1.051200510 0.635341510 C4 C -0.099438280 0.924031450 0.692291830 C5 C -0.163349450 0.977175650 0.719558250 C6 C 0.641935120 0.933911180 0.634266420 C7 C 0.195708070 1.065461640 0.635810200 C8 C 0.552299600 1.098661820 0.635414970 C9 C -0.154100170 1.079125320 0.720490550 C10 C 0.413638500 0.949359420 0.634740750 C11 C -0.299329560 0.979284980 0.772656480 C12 C -0.080037940 1.127495080 0.693791430 C13 C -0.002380450 0.976483690 0.604658570 C14 C 0.292568490 0.905132720 0.634671460 C15 C 0.066200770 1.116307720 0.636330590 C16 C -0.017590320 1.075745490 0.667159680 C17 C -0.094840010 0.985561200 0.552071440 C18 C -0.027680460 0.973386640 0.666532590 C19 C -0.052901130 0.929729380 0.578504990 C20 C 0.185498610 0.963108960 0.635202080 C21 C -0.129229540 1.147181040 0.524620190 C22 C 0.313953450 1.108500630 0.635875450 C23 C -0.033264170 1.133219210 0.579430700 C24 C 0.007723080 1.078844790 0.605250570 C25 C -0.085320310 1.087542370 0.552354970 C26 C -0.187571990 0.992966550 0.499396660 C27 C 0.659640290 1.031335720 0.634828800 C28 C -0.294408180 1.077325730 0.775100060 C29 C -0.181124380 1.091191970 0.498133540 N1 N 0.523223470 0.893159930 0.634217350 N2 N -0.236279160 0.929773060 0.745872970 N3 N -0.146097630 0.940811260 0.525391130 H1 H 0.039735270 0.848942500 0.634740020 H2 H 0.514774150 0.820303750 0.633787440 H3 H -0.107192960 0.845367170 0.691815040 H4 H -0.242757810 0.856821790 0.745154670 H5 H -0.074830050 1.206005620 0.695261590 H6 H 0.284738820 0.826472070 0.634204290 H7 H 0.074011000 1.195161110 0.636800600 H8 H -0.060663070 0.851064330 0.578044170 H9 H 0.326033860 1.186680280 0.636329770 H10 H -0.027237050 1.211829680 0.578903520 H11 H -0.152817110 0.867832080 0.525239710 H12 H -0.214722220 1.130389470 0.477220210 H13 H -0.345356350 1.114398250 0.796614530 H14 H 0.754795890 1.061365540 0.634854720 H15 H -0.353304680 0.934529660 0.791706600 H16 H 0.720493620 0.882767630 0.633825750 H17 H -0.225812700 0.950139000 0.479958750 O1 O 0.564312160 1.187331830 0.635943680 O2 O -0.121702260 1.236171510 0.524401890 O3 O -0.214166010 1.224859720 0.750392530 #END data_TH1_02228 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 +z,+x,+y 3 +y,+z,+x 4 -x,-y,-z 5 -z,-x,-y 6 -y,-z,-x _cell_length_a 18.9508 _cell_length_b 18.9508 _cell_length_c 18.9508 _cell_angle_alpha 115.1679 _cell_angle_beta 115.1679 _cell_angle_gamma 115.1679 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.788223590 0.388909730 0.408499390 C2 C 0.786432490 0.715509220 0.621233080 C3 C 0.754826500 0.382757650 0.165580260 C4 C 0.883454320 0.574845360 0.594361800 C5 C 0.880054420 0.652340790 0.642830790 C6 C 0.904860250 0.415161170 0.152443070 C7 C 0.694900590 0.369469070 0.253287920 C8 C 0.738217840 0.379525380 0.079762190 C9 C 0.790924470 0.634379930 0.571112020 C10 C 0.844098880 0.401698710 0.238874640 C11 C 0.963570500 0.824125040 0.811486850 C12 C 0.704997960 0.537830320 0.450067230 C13 C 0.667964620 0.272910810 0.331268320 C14 C 0.859036670 0.404574950 0.319923670 C15 C 0.622557580 0.353770280 0.274036060 C16 C 0.708179950 0.462106670 0.402608440 C17 C 0.527625910 0.088683040 0.252100200 C18 C 0.798162170 0.481141110 0.475610070 C19 C 0.644019950 0.191908250 0.328910260 C20 C 0.784892920 0.388560070 0.326375850 C21 C 0.314062630 -0.039986490 0.097511010 C22 C 0.680448380 0.366684710 0.174231400 C23 C 0.464358690 0.152962460 0.183277770 C24 C 0.577907940 0.253758140 0.258184910 C25 C 0.437132780 0.068539320 0.178866490 C26 C 0.388568800 -0.095500600 0.174005330 C27 C 0.820833690 0.397346400 0.079480500 C28 C 0.880344930 0.811870260 0.747478650 C29 C 0.297546410 -0.120229200 0.101346120 N1 N 0.917161500 0.417491660 0.230163500 N2 N 0.964510430 0.747446380 0.761919550 N3 N 0.500568470 0.005439830 0.247559350 H1 H 0.857673230 0.403643290 0.464866010 H2 H 0.980978890 0.431029860 0.282691950 H3 H 0.952617970 0.589490970 0.650475690 H4 H 1.028207880 0.760132930 0.813071150 H5 H 0.637572580 0.526439320 0.397242130 H6 H 0.928201940 0.419248350 0.376087020 H7 H 0.553218420 0.339064670 0.217754940 H8 H 0.713216950 0.206607490 0.385061640 H9 H 0.612582360 0.352289360 0.116582620 H10 H 0.392730980 0.134849740 0.125792180 H11 H 0.565456440 0.020033570 0.300036840 H12 H 0.209913290 -0.200865670 0.044158650 H13 H 0.881990660 0.874020030 0.789269740 H14 H 0.813349990 0.395991050 0.018958140 H15 H 1.033993700 0.895124620 0.905343280 H16 H 0.967005670 0.428560260 0.153492730 H17 H 0.378002270 -0.154028730 0.178076090 O1 O 0.660921490 0.363156540 0.015116670 O2 O 0.233935510 -0.059176720 0.032943570 O3 O 0.709461110 0.701367090 0.560165890 #END data_TH1_02229 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 29.3164 _cell_length_b 10.869 _cell_length_c 25.4969 _cell_angle_alpha 90.0 _cell_angle_beta 134.9466 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.418450050 0.790528190 0.580378460 C2 C 0.393647700 0.724544180 0.335424860 C3 C 0.625124070 0.766688820 0.763568360 C4 C 0.372606840 0.865705210 0.454263970 C5 C 0.367708600 0.846564350 0.395735120 C6 C 0.695177970 0.944891400 0.874617070 C7 C 0.522595630 0.690201340 0.649475250 C8 C 0.696261150 0.752584040 0.825085520 C9 C 0.398474300 0.745675460 0.396833140 C10 C 0.593479680 0.867498340 0.761046510 C11 C 0.326876790 0.910791280 0.278647100 C12 C 0.434295820 0.663911710 0.457259300 C13 C 0.395263140 0.667173120 0.583191500 C14 C 0.525998030 0.879937530 0.702452730 C15 C 0.475779400 0.603349800 0.583742760 C16 C 0.439131540 0.682450970 0.514433660 C17 C 0.333254510 0.529984410 0.586712210 C18 C 0.407995840 0.784127760 0.512644070 C19 C 0.349196650 0.650625000 0.584006240 C20 C 0.491413910 0.791876150 0.647608770 C21 C 0.347476510 0.300225540 0.591411180 C22 C 0.588462000 0.678208510 0.706708250 C23 C 0.410767790 0.447749860 0.587656950 C24 C 0.426391310 0.565429240 0.585020600 C25 C 0.363888840 0.427871620 0.588552480 C26 C 0.270655770 0.394276410 0.590223230 C27 C 0.728554790 0.850262170 0.880353240 C28 C 0.355252200 0.815702210 0.276287530 C29 C 0.298273090 0.292184650 0.592095210 N1 N 0.629687650 0.954426930 0.817080440 N2 N 0.332502840 0.926889490 0.336204770 N3 N 0.287144430 0.510138760 0.587606930 H1 H 0.394420230 0.868995890 0.578969610 H2 H 0.606945180 1.026483420 0.815165370 H3 H 0.348680570 0.943855290 0.452883680 H4 H 0.310532000 0.999020090 0.335536180 H5 H 0.457407440 0.587161890 0.456452570 H6 H 0.502041850 0.958082100 0.701026300 H7 H 0.499777070 0.525006510 0.585152020 H8 H 0.325273330 0.728804990 0.582607410 H9 H 0.614260610 0.601696710 0.710257980 H10 H 0.433469560 0.367225390 0.589128800 H11 H 0.265286190 0.583337930 0.586287520 H12 H 0.284193340 0.201758960 0.594156590 H13 H 0.349902260 0.805474590 0.229972800 H14 H 0.780369820 0.845312650 0.926552460 H15 H 0.298171460 0.979394610 0.235234480 H16 H 0.718328950 1.018285910 0.915123910 H17 H 0.234029060 0.390127250 0.590692240 O1 O 0.724743970 0.665370480 0.828265020 O2 O 0.373656910 0.209998920 0.593069550 O3 O 0.420135720 0.637152050 0.335371670 #END data_TH1_02230 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 46.4261 _cell_length_b 10.4872 _cell_length_c 15.6264 _cell_angle_alpha 90.0 _cell_angle_beta 109.3235 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.161981740 0.872245880 0.135113250 C2 C 0.130710780 1.360487790 0.254989550 C3 C 0.073474320 0.692041260 0.050956460 C4 C 0.163644320 1.118896340 0.129892020 C5 C 0.155620040 1.235708020 0.160603480 C6 C 0.049277740 0.577915160 -0.118957810 C7 C 0.114629110 0.806599270 0.159737430 C8 C 0.042828970 0.631665010 0.026463440 C9 C 0.139297400 1.237889640 0.222122760 C10 C 0.090051710 0.691980920 -0.009900090 C11 C 0.156231590 1.464992430 0.159161490 C12 C 0.131059470 1.121683690 0.252679520 C13 C 0.178943550 0.805106570 0.224351570 C14 C 0.119094870 0.749501800 0.014045720 C15 C 0.131805340 0.873671530 0.248817530 C16 C 0.138870570 1.007585200 0.222775420 C17 C 0.219706850 0.689908920 0.332085120 C18 C 0.155266340 1.006734640 0.160998270 C19 C 0.207184600 0.748095850 0.246396380 C20 C 0.131037740 0.805865520 0.097994140 C21 C 0.216605720 0.628916600 0.484823500 C22 C 0.086286310 0.750407030 0.136251250 C23 C 0.174819360 0.749011990 0.369768980 C24 C 0.162561310 0.805843290 0.286165380 C25 C 0.203631640 0.689973860 0.394265800 C26 C 0.260794480 0.574513360 0.438946840 C27 C 0.032157610 0.574643750 -0.063649770 C28 C 0.140563280 1.473773970 0.218244830 C29 C 0.246542730 0.571210670 0.501820360 N1 N 0.077383810 0.634472470 -0.093791870 N2 N 0.163689280 1.350218650 0.130634800 N3 N 0.248055100 0.631724100 0.356377310 H1 H 0.174630340 0.871648660 0.087445640 H2 H 0.089285690 0.634539300 -0.137229860 H3 H 0.176242360 1.118258550 0.082409460 H4 H 0.175366620 1.348432390 0.086612890 H5 H 0.118500190 1.126605110 0.300010030 H6 H 0.131702080 0.748930320 -0.033413000 H7 H 0.119173730 0.874268560 0.296407390 H8 H 0.219776680 0.747510400 0.198897830 H9 H 0.072948590 0.748835050 0.181557690 H10 H 0.163023930 0.747423440 0.419143450 H11 H 0.259517140 0.631789560 0.311779210 H12 H 0.257218700 0.525191180 0.566544390 H13 H 0.135004030 1.566014170 0.239526670 H14 H 0.010000380 0.529168150 -0.085528830 H15 H 0.163743750 1.548073050 0.131156360 H16 H 0.041732620 0.536076820 -0.186117020 H17 H 0.283035190 0.532175160 0.450352130 O1 O 0.028014400 0.630751930 0.078569690 O2 O 0.202942990 0.627930860 0.539967910 O3 O 0.116474460 1.364391500 0.308599270 #END data_TH1_02231 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,+z 3 1/4-x,1/4+y,1/4+z 4 1/4+x,1/4-y,1/4+z 5 +x,1/2+y,1/2+z 6 -x,1/2-y,1/2+z 7 1/4-x,3/4+y,3/4+z 8 1/4+x,3/4-y,3/4+z 9 1/2+x,+y,1/2+z 10 1/2-x,-y,1/2+z 11 3/4-x,1/4+y,3/4+z 12 3/4+x,1/4-y,3/4+z 13 1/2+x,1/2+y,+z 14 1/2-x,1/2-y,+z 15 3/4-x,3/4+y,1/4+z 16 3/4+x,3/4-y,1/4+z _cell_length_a 47.0195 _cell_length_b 13.421 _cell_length_c 19.4407 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.391164500 0.175540290 0.259772430 C2 C 0.496466250 0.170861490 0.104472780 C3 C 0.424304570 0.131303970 0.464421470 C4 C 0.424239770 0.258864910 0.170108820 C5 C 0.450057180 0.255096520 0.133304570 C6 C 0.408934260 0.255997370 0.572898920 C7 C 0.420479400 0.087026560 0.344352750 C8 C 0.436547230 0.111651400 0.533630740 C9 C 0.469178610 0.175639340 0.142996970 C10 C 0.405358080 0.210935120 0.453481930 C11 C 0.481868890 0.328085170 0.050574920 C12 C 0.462187670 0.099784740 0.190024190 C13 C 0.378026970 0.074518120 0.242413670 C14 C 0.393874260 0.228870410 0.387636910 C15 C 0.426143320 0.027868970 0.278631440 C16 C 0.437000070 0.103341500 0.225992180 C17 C 0.341897400 -0.040041040 0.205433200 C18 C 0.417984450 0.183550380 0.215772340 C19 C 0.350758400 0.058353250 0.219107950 C20 C 0.401474040 0.167246780 0.334066390 C21 C 0.351494690 -0.224720200 0.201161340 C22 C 0.431665810 0.069631480 0.408654400 C23 C 0.388335270 -0.101735870 0.239271330 C24 C 0.397019990 -0.005753130 0.252648160 C25 C 0.360599840 -0.120639910 0.215407570 C26 C 0.305402460 -0.153443470 0.168245650 C27 C 0.427246390 0.180779240 0.586894570 C28 C 0.501172700 0.253849110 0.057476280 C29 C 0.322312680 -0.234209140 0.176748550 N1 N 0.398154130 0.271502390 0.508461360 N2 N 0.456997830 0.329649620 0.087002610 N3 N 0.314614600 -0.058873520 0.181950890 H1 H 0.376502180 0.237446000 0.251869020 H2 H 0.384593350 0.328436630 0.500517000 H3 H 0.409629400 0.320515750 0.162253470 H4 H 0.443285240 0.386435430 0.080151530 H5 H 0.477358550 0.039655310 0.196320780 H6 H 0.379268760 0.290524450 0.379740250 H7 H 0.440784610 -0.033938760 0.286526770 H8 H 0.336158310 0.120032070 0.211245350 H9 H 0.446300630 0.008965740 0.418765840 H10 H 0.402216360 -0.165384570 0.246429260 H11 H 0.301267920 -0.001090510 0.174851000 H12 H 0.314400440 -0.308092100 0.165464830 H13 H 0.520659520 0.254731710 0.027923250 H14 H 0.435407280 0.170458690 0.638418690 H15 H 0.484992450 0.390328770 0.015920660 H16 H 0.401785140 0.308081450 0.611790940 H17 H 0.283671060 -0.159023650 0.150161740 O1 O 0.453105530 0.042622150 0.544207830 O2 O 0.367481550 -0.295995910 0.209554240 O3 O 0.513421800 0.102228560 0.112218510 #END data_TH1_02232 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 3/4-y,1/4+x,1/4+z 3 -x,1/2-y,+z 4 1/4+y,1/4-x,1/4+z 5 1/2+x,1/2+y,1/2+z 6 1/4-y,3/4+x,3/4+z 7 1/2-x,-y,1/2+z 8 3/4+y,3/4-x,3/4+z 9 -x,-y,-z 10 1/4+y,3/4-x,3/4-z 11 +x,1/2+y,-z 12 3/4-y,3/4+x,3/4-z 13 1/2-x,1/2-y,1/2-z 14 3/4+y,1/4-x,1/4-z 15 1/2+x,+y,1/2-z 16 1/4-y,1/4+x,1/4-z _cell_length_a 24.1084 _cell_length_b 24.1084 _cell_length_c 18.1623 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.430739060 0.308711480 0.109478410 C2 C 0.554081930 0.505701580 0.191833010 C3 C 0.335036590 0.374333040 -0.071320460 C4 C 0.524995660 0.355471000 0.138252690 C5 C 0.553516720 0.404235310 0.158347490 C6 C 0.331629180 0.320975180 -0.207403710 C7 C 0.368753550 0.377625430 0.053834100 C8 C 0.301168310 0.399302330 -0.131184730 C9 C 0.524453740 0.454018510 0.170614680 C10 C 0.364835790 0.324860190 -0.082650130 C11 C 0.639462230 0.450482510 0.185724580 C12 C 0.466402830 0.454517380 0.162542050 C13 C 0.388036670 0.303717820 0.171266200 C14 C 0.396811400 0.301547560 -0.025485790 C15 C 0.376050490 0.400193320 0.131830460 C16 C 0.438497400 0.406963980 0.142929930 C17 C 0.336565130 0.259346800 0.267933830 C18 C 0.468182590 0.357243990 0.130777350 C19 C 0.377604360 0.257037330 0.212706950 C20 C 0.398479380 0.327923310 0.041730190 C21 C 0.263288630 0.311499720 0.338704850 C22 C 0.337564890 0.400317390 -0.002022020 C23 C 0.318268560 0.355586030 0.237370370 C24 C 0.358306060 0.353407680 0.183442360 C25 C 0.306661250 0.308568390 0.280622630 C26 C 0.285501930 0.214092340 0.364527540 C27 C 0.302020860 0.368407040 -0.200151780 C28 C 0.614036790 0.499674750 0.198314350 C29 C 0.255273670 0.260077750 0.379537060 N1 N 0.362269060 0.299384480 -0.150906850 N2 N 0.610644890 0.403874340 0.166316280 N3 N 0.325048010 0.213140810 0.310579850 H1 H 0.453664690 0.270363380 0.100105250 H2 H 0.383623420 0.263988050 -0.158891230 H3 H 0.547815470 0.317265060 0.128908930 H4 H 0.631356430 0.368207950 0.157507640 H5 H 0.445245790 0.493496020 0.172365320 H6 H 0.419653990 0.263350670 -0.034797000 H7 H 0.353160240 0.438484660 0.141183730 H8 H 0.400444930 0.218845180 0.203353150 H9 H 0.314153550 0.438345810 0.004935620 H10 H 0.294523940 0.392836840 0.248499290 H11 H 0.346495150 0.177964880 0.301405190 H12 H 0.224272750 0.259517060 0.422574460 H13 H 0.637993560 0.535816970 0.213588780 H14 H 0.278186340 0.384440420 -0.245892450 H15 H 0.683948660 0.445205270 0.190279110 H16 H 0.332765380 0.297458670 -0.258198760 H17 H 0.280134660 0.175520330 0.394269630 O1 O 0.274905460 0.442416460 -0.122399410 O2 O 0.236754480 0.354020540 0.350598230 O3 O 0.529491150 0.549520170 0.202746170 #END data_TH1_02233 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,-z _cell_length_a 22.361 _cell_length_b 10.2983 _cell_length_c 15.8118 _cell_angle_alpha 90.0 _cell_angle_beta 125.9978 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.292827350 1.171361090 0.023051330 C2 C 0.239220770 1.522548140 -0.301591990 C3 C 0.373335240 1.443870910 0.275564600 C4 C 0.204357280 1.258518790 -0.166073210 C5 C 0.193430630 1.345341840 -0.242963500 C6 C 0.314691020 1.452720610 0.389742750 C7 C 0.374133530 1.348288060 0.136734970 C8 C 0.403772410 1.540290060 0.361593130 C9 C 0.250100090 1.430568540 -0.221130280 C10 C 0.316186080 1.358596220 0.251802480 C11 C 0.114398550 1.431161320 -0.417431360 C12 C 0.317999960 1.428043370 -0.121301110 C13 C 0.362804840 1.099962830 0.053619660 C14 C 0.287750470 1.267537020 0.170063420 C15 C 0.398455570 1.327906210 0.065389030 C16 C 0.328762190 1.343373620 -0.046158360 C17 C 0.440861460 0.916782270 0.089253260 C18 C 0.271398100 1.258288920 -0.069104190 C19 C 0.372456650 0.967362550 0.059623580 C20 C 0.316742240 1.263204900 0.113684450 C21 C 0.570863240 0.948137370 0.143706660 C22 C 0.401820920 1.437096310 0.216544010 C23 C 0.486945760 1.135417580 0.105534730 C24 C 0.420221010 1.184957680 0.076634570 C25 C 0.498488930 1.000350560 0.112376230 C26 C 0.518089080 0.731945300 0.124579550 C27 C 0.369572600 1.537415570 0.416603460 C28 C 0.166557450 1.515568080 -0.401536180 C29 C 0.575723740 0.806871480 0.147833140 N1 N 0.288262700 1.365494870 0.310019150 N2 N 0.126663650 1.348069660 -0.341267600 N3 N 0.452384290 0.783905270 0.096063570 H1 H 0.248547130 1.105742370 0.005304780 H2 H 0.247372430 1.304384010 0.292882380 H3 H 0.160264730 1.193144160 -0.183716450 H4 H 0.086190720 1.287007670 -0.356716770 H5 H 0.360504410 1.494873880 -0.106957320 H6 H 0.243644020 1.202156740 0.152358330 H7 H 0.442666540 1.393433280 0.083110910 H8 H 0.328340540 0.902028420 0.041948250 H9 H 0.445795800 1.504069470 0.236790690 H10 H 0.532400960 1.197138340 0.123841690 H11 H 0.411073920 0.724289960 0.079484580 H12 H 0.627013630 0.762838330 0.170152180 H13 H 0.155167840 1.580099250 -0.463371710 H14 H 0.389283500 1.605272370 0.480071080 H15 H 0.060117190 1.424566810 -0.491139190 H16 H 0.288619040 1.449148360 0.429696730 H17 H 0.520666870 0.626865360 0.127208970 O1 O 0.453580020 1.615493510 0.383499070 O2 O 0.621796800 1.019394840 0.164209630 O3 O 0.287938360 1.597643050 -0.284065770 #END data_TH1_02234 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 -x,-y,-z 4 +x,-y,1/2+z _cell_length_a 10.9552 _cell_length_b 10.739 _cell_length_c 23.339 _cell_angle_alpha 90.0 _cell_angle_beta 85.9768 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.955471600 0.086466220 0.072630290 C2 C 0.675067140 -0.114434810 0.271502740 C3 C 1.256744620 0.249377490 0.155683940 C4 C 0.843604970 -0.100451290 0.122934590 C5 C 0.775604410 -0.145874500 0.172069700 C6 C 1.498887770 0.199959310 0.117829370 C7 C 1.040897830 0.218160080 0.145780070 C8 C 1.356021110 0.308779830 0.186349000 C9 C 0.746728940 -0.067580430 0.219456020 C10 C 1.283641960 0.169850650 0.108546470 C11 C 0.670115290 -0.315164960 0.221481810 C12 C 0.786704770 0.056967380 0.217176440 C13 C 0.880011810 0.199643180 0.057116370 C14 C 1.188768660 0.114039450 0.079781930 C15 C 0.903316910 0.233084640 0.159647500 C16 C 0.853086320 0.101459970 0.169257430 C17 C 0.771714630 0.335386810 -0.003458180 C18 C 0.881456930 0.021854850 0.121962010 C19 C 0.840955880 0.226506510 0.003684800 C20 C 1.069163770 0.138486050 0.098499550 C21 C 0.669874130 0.530624460 0.036234760 C22 C 1.133614440 0.272554780 0.173800980 C23 C 0.784044990 0.385572600 0.097324190 C24 C 0.851639320 0.279349330 0.104375160 C25 C 0.742829080 0.415545190 0.043248160 C26 C 0.663752650 0.470024460 -0.064898420 C27 C 1.479313530 0.277270120 0.163400520 C28 C 0.639285720 -0.244854960 0.268462530 C29 C 0.632846520 0.550986550 -0.021802030 N1 N 1.404902440 0.147214210 0.090817220 N2 N 0.736164770 -0.268406850 0.174442640 N3 N 0.731039660 0.365130370 -0.056625230 H1 H 0.977339300 0.025002540 0.036154180 H2 H 1.423937840 0.090281590 0.057078870 H3 H 0.865409930 -0.161643260 0.086593010 H4 H 0.756935880 -0.324264790 0.140488740 H5 H 0.762995200 0.114841530 0.254355670 H6 H 1.210507030 0.052810370 0.043447050 H7 H 0.881490430 0.294452150 0.196070440 H8 H 0.862760510 0.165268600 -0.032640110 H9 H 1.115953840 0.334205290 0.210217640 H10 H 0.760291100 0.449186360 0.132410310 H11 H 0.751815530 0.307642320 -0.089985500 H12 H 0.579522850 0.633188920 -0.029713010 H13 H 0.586951810 -0.284565540 0.305016300 H14 H 1.555619310 0.317538490 0.183857110 H15 H 0.644343680 -0.412192160 0.218435690 H16 H 1.589808350 0.175477660 0.100183410 H17 H 0.637078720 0.483588870 -0.108280670 O1 O 1.334444520 0.378363860 0.227543180 O2 O 0.643774680 0.601718660 0.076421880 O3 O 0.649000350 -0.047651110 0.313261900 #END data_TH1_02235 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 36.2788 _cell_length_b 17.1247 _cell_length_c 53.0672 _cell_angle_alpha 90.0 _cell_angle_beta 174.3903 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.932946750 0.201229020 0.350234470 C2 C -0.579667380 0.231173740 -0.638490910 C3 C 1.132220560 0.439728640 0.463288570 C4 C 0.462528270 0.177204230 0.066696240 C5 C 0.091549110 0.185586300 -0.176536150 C6 C 1.783528400 0.519133610 0.920846160 C7 C 0.756572930 0.322094660 0.208425820 C8 C 1.182408430 0.521861720 0.488979770 C9 C -0.187496970 0.222007630 -0.381140230 C10 C 1.406140600 0.402463980 0.664613140 C11 C -0.361120010 0.165353850 -0.451409300 C12 C -0.091309860 0.250042050 -0.339781970 C13 C 0.866607390 0.159442740 0.280055470 C14 C 1.355642670 0.324555940 0.638162970 C15 C 0.422388340 0.268778430 -0.024768360 C16 C 0.270623750 0.241915190 -0.102514180 C17 C 0.953550820 0.061686780 0.307289470 C18 C 0.548172370 0.205219610 0.101324880 C19 C 1.048140700 0.093026390 0.395388130 C20 C 1.033841880 0.285355740 0.412086410 C21 C 0.575753150 0.065115940 0.010030010 C22 C 0.806344630 0.398135930 0.234588170 C23 C 0.497266140 0.165439890 -0.009425150 C24 C 0.589236550 0.196112000 0.076315800 C25 C 0.677853800 0.097630570 0.104566440 C26 C 1.045235410 -0.036801330 0.337949000 C27 C 1.531285050 0.558347720 0.734836100 C28 C -0.642498630 0.199764690 -0.656060890 C29 C 0.782951160 -0.005127460 0.144016780 N1 N 1.726538760 0.443545620 0.889446620 N2 N -0.003922150 0.158072050 -0.217795270 N3 N 1.130822470 -0.005033880 0.419115390 H1 H 1.146974230 0.172915780 0.507437030 H2 H 1.922172600 0.416766700 1.033252980 H3 H 0.675803980 0.149007990 0.223336010 H4 H 0.196195700 0.132035120 -0.071119230 H5 H -0.312512380 0.277800310 -0.501166610 H6 H 1.568754110 0.296330160 0.794697020 H7 H 0.208690630 0.297054430 -0.181728130 H8 H 1.261333150 0.064841580 0.551981010 H9 H 0.600825210 0.428472140 0.083236040 H10 H 0.286346750 0.191721770 -0.165037670 H11 H 1.328008440 -0.030656090 0.564144120 H12 H 0.721567140 -0.031637060 0.084215310 H13 H -0.922236440 0.204643520 -0.838419220 H14 H 1.584475730 0.618133250 0.765499240 H15 H -0.402447150 0.141675300 -0.460802020 H16 H 2.044197490 0.545263970 1.104683850 H17 H 1.201978900 -0.088956150 0.439727840 O1 O 0.946796420 0.555380810 0.315634330 O2 O 0.336229190 0.095612090 -0.166423590 O3 O -0.826915670 0.262778450 -0.819280520 #END data_TH1_02236 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,1/2+y,1/2-z 4 1/2-x,-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,1/2-y,1/2+z 8 1/2+x,+y,1/2-z _cell_length_a 20.9401 _cell_length_b 15.8079 _cell_length_c 17.801 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.370236720 0.241554250 0.982541440 C2 C 0.595941000 0.451596980 1.011814720 C3 C 0.456697790 0.011969260 0.899985120 C4 C 0.440187910 0.340918320 1.063848890 C5 C 0.495554720 0.391374420 1.068794950 C6 C 0.431722630 -0.144181120 0.966542160 C7 C 0.439546120 0.163003420 0.896121870 C8 C 0.488162290 -0.064583380 0.868571730 C9 C 0.537412870 0.398571830 1.007261260 C10 C 0.415154700 0.006271730 0.961936440 C11 C 0.562916940 0.484054340 1.140899010 C12 C 0.523274620 0.354643190 0.940545140 C13 C 0.337703330 0.277973690 0.912870180 C14 C 0.385571130 0.079279110 0.991255640 C15 C 0.446834280 0.253794850 0.868002180 C16 C 0.469260080 0.305366200 0.935617010 C17 C 0.252163040 0.335293130 0.838828960 C18 C 0.427619860 0.298685730 0.997825000 C19 C 0.274832690 0.302822400 0.907614640 C20 C 0.397924830 0.156402750 0.958353610 C21 C 0.269712700 0.376414290 0.703581570 C22 C 0.468375400 0.091679070 0.867579180 C23 C 0.357084630 0.316353550 0.783524430 C24 C 0.379292660 0.284643110 0.850613740 C25 C 0.293078550 0.342269910 0.776405020 C26 C 0.165814340 0.392567550 0.765702730 C27 C 0.472129200 -0.143092390 0.907136220 C28 C 0.605107830 0.493675570 1.083863350 C29 C 0.202619320 0.400940990 0.703577970 N1 N 0.403756770 -0.072257540 0.993710240 N2 N 0.509601090 0.434662440 1.134382990 N3 N 0.189196310 0.360839600 0.831653290 H1 H 0.338129000 0.236420080 1.030557100 H2 H 0.374014090 -0.076187260 1.038033670 H3 H 0.408194540 0.335784840 1.111663510 H4 H 0.479585760 0.429417510 1.178343240 H5 H 0.556453080 0.361487490 0.894198180 H6 H 0.353586090 0.074195560 1.039082250 H7 H 0.478896350 0.258916090 0.820061380 H8 H 0.242862440 0.297694730 0.955451150 H9 H 0.500587930 0.093936040 0.819951710 H10 H 0.387360740 0.322527610 0.734435030 H11 H 0.160004040 0.355790360 0.876391740 H12 H 0.182713720 0.426260790 0.652219800 H13 H 0.646858410 0.533198870 1.090760570 H14 H 0.493504420 -0.201084790 0.886959430 H15 H 0.568920530 0.514812910 1.194812810 H16 H 0.419246290 -0.201880770 0.995898900 H17 H 0.115886580 0.410444670 0.766770630 O1 O 0.524545370 -0.060924550 0.814602830 O2 O 0.304631540 0.382974200 0.648502320 O3 O 0.633039620 0.458660670 0.958794980 #END data_TH1_02237 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,-z _cell_length_a 20.9333 _cell_length_b 8.1201 _cell_length_c 17.524 _cell_angle_alpha 90.0 _cell_angle_beta 81.623 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.254196720 1.126637100 0.740720930 C2 C -0.022202100 1.076785570 0.836680970 C3 C 0.286381560 0.682412170 0.605575220 C4 C 0.140804920 1.260155020 0.752903070 C5 C 0.073863620 1.243309620 0.776979630 C6 C 0.353982440 0.686988810 0.456275300 C7 C 0.243531000 0.829230940 0.721684090 C8 C 0.295680980 0.524599890 0.562332770 C9 C 0.048305470 1.095977560 0.811059510 C10 C 0.311014150 0.831348690 0.572291330 C11 C -0.032927440 1.359052390 0.790166480 C12 C 0.090523110 0.965301640 0.820824970 C13 C 0.281594480 1.084141710 0.814459650 C14 C 0.301917980 0.980270230 0.613832470 C15 C 0.208174910 0.853025380 0.803547210 C16 C 0.155870620 0.981519610 0.797358220 C17 C 0.346407490 1.118769110 0.915670190 C18 C 0.180910950 1.130142490 0.763219590 C19 C 0.325963810 1.175548460 0.847129960 C20 C 0.268519970 0.977939000 0.687586500 C21 C 0.343105690 0.909846100 1.022563160 C22 C 0.252457990 0.683998470 0.681054190 C23 C 0.276616840 0.880270500 0.915525200 C24 C 0.256610950 0.935492760 0.848627990 C25 C 0.321906130 0.970952360 0.950284480 C26 C 0.411733070 1.155873270 1.016453010 C27 C 0.331563820 0.539642890 0.484881390 C28 C -0.060603510 1.220834790 0.823305640 C29 C 0.390090690 1.014893380 1.052656360 N1 N 0.344376230 0.829401970 0.498000890 N2 N 0.032196840 1.371681650 0.767427620 N3 N 0.390976420 1.207739630 0.950003950 H1 H 0.273488340 1.241331470 0.714381180 H2 H 0.361960600 0.936112890 0.474298940 H3 H 0.160040660 1.374376050 0.726661970 H4 H 0.050589130 1.476986110 0.743025220 H5 H 0.069337600 0.853515210 0.847239270 H6 H 0.321125120 1.094544220 0.587619400 H7 H 0.188911560 0.738500040 0.829841490 H8 H 0.345173450 1.289781830 0.820876030 H9 H 0.234105850 0.567302450 0.705036230 H10 H 0.258681920 0.766997350 0.943592340 H11 H 0.408444650 1.313471440 0.925136660 H12 H 0.407446410 0.977153190 1.105157770 H13 H -0.112287690 1.214640980 0.840671460 H14 H 0.339947810 0.429127680 0.450428080 H15 H -0.060663380 1.467275240 0.779778000 H16 H 0.380732510 0.700579900 0.398878860 H17 H 0.446625310 1.235482390 1.037939850 O1 O 0.274561590 0.393474960 0.590336770 O2 O 0.322326170 0.781248230 1.053614420 O3 O -0.045423050 0.949304370 0.866491280 #END data_TH1_02238 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 +z,+x,+y 3 +y,+z,+x 4 -x,-y,-z 5 -z,-x,-y 6 -y,-z,-x _cell_length_a 21.9857 _cell_length_b 21.9857 _cell_length_c 21.9857 _cell_angle_alpha 116.8765 _cell_angle_beta 116.8765 _cell_angle_gamma 116.8765 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.744688900 0.837919210 0.048683900 C2 C 1.261387540 1.275007430 0.439072480 C3 C 0.728484230 0.907854930 0.254385690 C4 C 0.924351810 1.022222750 0.145096540 C5 C 1.050491290 1.127931350 0.241622780 C6 C 0.572152390 0.885361450 0.202598540 C7 C 0.808047250 0.895075520 0.209957260 C8 C 0.727652870 0.933361300 0.329011560 C9 C 1.128222310 1.163718430 0.336805940 C10 C 0.652307100 0.873064740 0.159525410 C11 C 1.221781870 1.301216920 0.336580880 C12 C 1.078323140 1.092471680 0.334427490 C13 C 0.722006070 0.743214730 0.005757580 C14 C 0.653836180 0.849082430 0.089330710 C15 C 0.886399730 0.902096130 0.223522630 C16 C 0.955233540 0.989274800 0.240294250 C17 C 0.627734380 0.556418690 -0.136008440 C18 C 0.878181490 0.954347520 0.145267510 C19 C 0.637142840 0.633949490 -0.111458550 C20 C 0.731081340 0.860206000 0.114951270 C21 C 0.694737970 0.508982700 -0.067081540 C22 C 0.806428390 0.918441260 0.278369910 C23 C 0.789663090 0.702239470 0.076576640 C24 C 0.798970220 0.778022360 0.100705410 C25 C 0.703825620 0.589992130 -0.042287620 C26 C 0.532046590 0.368775360 -0.279540130 C27 C 0.643022950 0.919151330 0.295017690 C28 C 1.301479420 1.340660490 0.430823690 C29 C 0.602384310 0.395571110 -0.193653070 N1 N 0.575702150 0.862726970 0.136139370 N2 N 1.099860170 1.198242190 0.244224380 N3 N 0.543338470 0.445894830 -0.252896200 H1 H 0.685284830 0.811019790 -0.024604790 H2 H 0.521271580 0.837819450 0.068219790 H3 H 0.865148800 0.995398410 0.072079380 H4 H 1.044072740 1.172468690 0.176027480 H5 H 1.140583400 1.122477440 0.409048770 H6 H 0.594681480 0.822286330 0.016320850 H7 H 0.945714880 0.928960620 0.296705690 H8 H 0.577980350 0.607179540 -0.184439900 H9 H 0.863932570 0.945392120 0.352000290 H10 H 0.846881090 0.725429890 0.146695020 H11 H 0.488984910 0.422055070 -0.319816830 H12 H 0.591248770 0.332645430 -0.217602680 H13 H 1.397434840 1.422510610 0.502536160 H14 H 0.638124230 0.936426080 0.345915460 H15 H 1.249863870 1.348764410 0.328888740 H16 H 0.508752460 0.874337970 0.176029800 H17 H 0.462983370 0.284990250 -0.374012490 O1 O 0.793402680 0.963836240 0.412125530 O2 O 0.760228450 0.536603300 0.013383810 O3 O 1.330665210 1.307746550 0.522919660 #END data_TH1_02239 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 3/4-y,1/4+x,1/4+z 3 -x,1/2-y,+z 4 1/4+y,1/4-x,1/4+z 5 1/2+x,1/2+y,1/2+z 6 1/4-y,3/4+x,3/4+z 7 1/2-x,-y,1/2+z 8 3/4+y,3/4-x,3/4+z 9 -x,-y,-z 10 1/4+y,3/4-x,3/4-z 11 +x,1/2+y,-z 12 3/4-y,3/4+x,3/4-z 13 1/2-x,1/2-y,1/2-z 14 3/4+y,1/4-x,1/4-z 15 1/2+x,+y,1/2-z 16 1/4-y,1/4+x,1/4-z _cell_length_a 33.3602 _cell_length_b 33.3602 _cell_length_c 12.5598 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.355538340 -0.305065990 0.439407320 C2 C 0.465026510 -0.177937970 0.318484350 C3 C 0.427392700 -0.408076100 0.357662230 C4 C 0.392746780 -0.239431970 0.488013740 C5 C 0.419504750 -0.209062080 0.455689650 C6 C 0.439800150 -0.470347040 0.501934390 C7 C 0.397414470 -0.344002480 0.316679800 C8 C 0.452495740 -0.442672810 0.324083780 C9 C 0.436772400 -0.209800470 0.353460870 C10 C 0.410162740 -0.406568020 0.459875800 C11 C 0.455063970 -0.148137020 0.495135110 C12 C 0.426971010 -0.241324270 0.283712170 C13 C 0.324214060 -0.303856700 0.350745470 C14 C 0.386404680 -0.373615810 0.490863390 C15 C 0.387050610 -0.307125640 0.250030780 C16 C 0.400862480 -0.270991730 0.315125450 C17 C 0.258408010 -0.301006470 0.273625090 C18 C 0.383728860 -0.269892580 0.418005150 C19 C 0.283300420 -0.301895090 0.364321350 C20 C 0.380284290 -0.342861860 0.419559750 C21 C 0.249103510 -0.301181390 0.074459750 C22 C 0.420592800 -0.376189130 0.286572070 C23 C 0.316972550 -0.304102980 0.159398750 C24 C 0.341313890 -0.304974850 0.247827000 C25 C 0.275052220 -0.302102410 0.170692670 C26 C 0.192227290 -0.298142150 0.198088930 C27 C 0.457222080 -0.473656530 0.404926530 C28 C 0.472694900 -0.147069700 0.398036760 C29 C 0.206294230 -0.299112480 0.096963320 N1 N 0.416908810 -0.437992020 0.529663990 N2 N 0.429214250 -0.178006750 0.524164810 N3 N 0.217143550 -0.299042090 0.284492720 H1 H 0.342330030 -0.304203500 0.518795000 H2 H 0.404550590 -0.436850760 0.602760130 H3 H 0.379584570 -0.238584950 0.567083870 H4 H 0.416825450 -0.177539500 0.597276730 H5 H 0.440769660 -0.241033400 0.205577410 H6 H 0.373242250 -0.372743730 0.569931400 H7 H 0.400241570 -0.307988390 0.170766330 H8 H 0.270153470 -0.301039090 0.443408690 H9 H 0.434274490 -0.378253190 0.208480660 H10 H 0.328850350 -0.304909200 0.079093130 H11 H 0.205298800 -0.298261170 0.358219320 H12 H 0.185809180 -0.298363020 0.030249230 H13 H 0.493019450 -0.123030140 0.377444530 H14 H 0.475169660 -0.499633910 0.385381280 H15 H 0.460390100 -0.125473450 0.555250450 H16 H 0.442972080 -0.493053990 0.563001150 H17 H 0.160532650 -0.296604680 0.216364480 O1 O 0.467787420 -0.444539280 0.235330420 O2 O 0.263038480 -0.302124440 -0.015956960 O3 O 0.480404020 -0.178056920 0.229697740 #END data_TH1_02240 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 19.2456 _cell_length_b 26.8376 _cell_length_c 11.8083 _cell_angle_alpha 90.0 _cell_angle_beta 114.4179 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.343273980 0.612652060 0.251653810 C2 C 0.647718180 0.587907590 0.640938980 C3 C 0.368610840 0.756586640 0.110509030 C4 C 0.464597470 0.558458810 0.356126630 C5 C 0.538443510 0.553831250 0.452111290 C6 C 0.325798710 0.772522210 -0.142786930 C7 C 0.380418160 0.700756630 0.277940410 C8 C 0.378940340 0.807170520 0.068413740 C9 C 0.569905950 0.592367520 0.539312890 C10 C 0.337931900 0.717413110 0.024971330 C11 C 0.652949670 0.505657100 0.554024600 C12 C 0.526613100 0.635703720 0.529466060 C13 C 0.295668410 0.624137370 0.324764770 C14 C 0.328379360 0.669595350 0.065927370 C15 C 0.400122580 0.684422210 0.411647100 C16 C 0.454531340 0.640286040 0.435843570 C17 C 0.192130020 0.615637840 0.386813120 C18 C 0.423605670 0.601307120 0.348882180 C19 C 0.229320250 0.600447400 0.311769860 C20 C 0.349537030 0.661743670 0.191067960 C21 C 0.183536290 0.670754630 0.553399900 C22 C 0.389697240 0.747403850 0.237796920 C23 C 0.290148420 0.677903690 0.484881950 C24 C 0.326521690 0.663129160 0.411713560 C25 C 0.222250580 0.654414480 0.473757490 C26 C 0.087929330 0.606491800 0.447500780 C27 C 0.354926720 0.811777270 -0.065472040 C28 C 0.686524340 0.541287310 0.640803490 C29 C 0.113839040 0.643492220 0.532826970 N1 N 0.317235400 0.726562330 -0.100234200 N2 N 0.581190270 0.511233000 0.462019540 N3 N 0.125298620 0.592594350 0.376063060 H1 H 0.319444860 0.582567200 0.184582020 H2 H 0.295294240 0.698478370 -0.161275800 H3 H 0.440841310 0.528501590 0.289296520 H4 H 0.558566940 0.483707400 0.399519210 H5 H 0.552455110 0.664690090 0.598027920 H6 H 0.304646320 0.639617250 -0.000847450 H7 H 0.423918410 0.714463110 0.478611780 H8 H 0.205597100 0.570484130 0.244946490 H9 H 0.413139520 0.778340150 0.301270600 H10 H 0.311860430 0.707627690 0.552663560 H11 H 0.103847830 0.564857360 0.313790190 H12 H 0.082973370 0.653627960 0.587927900 H13 H 0.743386500 0.535767130 0.712442080 H14 H 0.360992770 0.847681990 -0.101994000 H15 H 0.680878370 0.470788310 0.552439860 H16 H 0.307653220 0.775230440 -0.242485640 H17 H 0.036276580 0.585823930 0.430917380 O1 O 0.405605080 0.841807160 0.141542550 O2 O 0.208878430 0.704498240 0.629718690 O3 O 0.676162130 0.621097130 0.717844350 #END data_TH1_02241 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 31.3959 _cell_length_b 15.083 _cell_length_c 20.8523 _cell_angle_alpha 90.0 _cell_angle_beta 41.6793 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.393682250 1.384050950 0.153468850 C2 C 0.384356300 1.081564300 0.335399730 C3 C 0.376471510 1.596145910 0.310536260 C4 C 0.443053090 1.236045010 0.136963310 C5 C 0.439150230 1.163530030 0.183847120 C6 C 0.461885690 1.738190190 0.215445420 C7 C 0.341751000 1.457662370 0.302942390 C8 C 0.367656430 1.666943960 0.369286410 C9 C 0.388972080 1.157720780 0.285157600 C10 C 0.426699430 1.600253030 0.209127590 C11 C 0.482226360 1.025720700 0.174200910 C12 C 0.342613030 1.225396830 0.339232580 C13 C 0.327722630 1.382025550 0.195957610 C14 C 0.434599670 1.532750380 0.154138680 C15 C 0.300460720 1.374886270 0.340814150 C16 C 0.346347050 1.296222270 0.293597550 C17 C 0.251673860 1.382204680 0.195075880 C18 C 0.396982030 1.301246750 0.191811060 C19 C 0.315684510 1.384603650 0.144592210 C20 C 0.392389980 1.462594980 0.201151100 C21 C 0.133076760 1.374677380 0.350449600 C22 C 0.334112370 1.523608510 0.356494780 C23 C 0.214603590 1.374706150 0.346897630 C24 C 0.277048010 1.377046240 0.297746850 C25 C 0.200770640 1.377245570 0.296429370 C26 C 0.176350720 1.382484460 0.192519570 C27 C 0.414638480 1.738266140 0.313088990 C28 C 0.435257320 1.016118480 0.271284310 C29 C 0.125234260 1.377727870 0.289851550 N1 N 0.468310860 1.671717720 0.164102720 N2 N 0.484710760 1.096840370 0.130823640 N3 N 0.237914150 1.384703490 0.145604190 H1 H 0.432762060 1.387894580 0.074934600 H2 H 0.504215930 1.674522180 0.091534660 H3 H 0.481972680 1.239900760 0.058738960 H4 H 0.520574830 1.101135030 0.058341880 H5 H 0.304598260 1.218980760 0.417085880 H6 H 0.473519250 1.536550880 0.075911050 H7 H 0.261443030 1.371051660 0.419229860 H8 H 0.354621830 1.388438140 0.066366760 H9 H 0.295942690 1.522400180 0.434649500 H10 H 0.174353380 1.370899190 0.424884980 H11 H 0.274411410 1.388252670 0.073084040 H12 H 0.077095900 1.376085080 0.324853130 H13 H 0.434611430 0.959083750 0.303441120 H14 H 0.410826540 1.791829450 0.351647890 H15 H 0.520428040 0.977796790 0.125422020 H16 H 0.497217380 1.790589890 0.172474360 H17 H 0.171469340 1.384806040 0.146320950 O1 O 0.324174780 1.664554070 0.457769070 O2 O 0.088030300 1.370382950 0.438809040 O3 O 0.340988530 1.075309990 0.423658640 #END data_TH1_02242 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,1/2+z 3 1/2-x,1/2+y,1/2+z 4 1/2+x,1/2-y,+z _cell_length_a 15.0151 _cell_length_b 20.4913 _cell_length_c 13.0946 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.000025890 0.881696620 0.626629080 C2 C 0.000022840 0.657042060 0.357258880 C3 C -0.220472100 0.989281510 0.499123490 C4 C 0.000029660 0.756141810 0.603922400 C5 C 0.000021590 0.702766830 0.535965410 C6 C -0.358307700 1.035768880 0.621776880 C7 C -0.081174460 0.931153190 0.483733260 C8 C -0.294365930 1.026008670 0.449998080 C9 C 0.000024500 0.712945810 0.429665710 C10 C -0.219621540 0.978028680 0.605152930 C11 C -0.000031840 0.586685930 0.508901490 C12 C 0.000026650 0.777251060 0.391946430 C13 C 0.081176580 0.920204940 0.590297460 C14 C -0.149203830 0.943147850 0.650926630 C15 C 0.000021630 0.901828230 0.430480630 C16 C 0.000030840 0.829404070 0.458157980 C17 C 0.219650620 0.978066300 0.605145860 C18 C 0.000034330 0.818504490 0.564739570 C19 C 0.149244850 0.943172540 0.650921040 C20 C -0.081127720 0.920194550 0.590299470 C21 C 0.294388950 1.026044330 0.449987490 C22 C -0.149956280 0.965209830 0.439190500 C23 C 0.149993100 0.965225360 0.439184750 C24 C 0.081219700 0.931161980 0.483729840 C25 C 0.220501140 0.989312850 0.499115150 C26 C 0.358310330 1.035840830 0.621771180 C27 C -0.363167100 1.048268800 0.520361920 C28 C -0.000027910 0.593084060 0.405952800 C29 C 0.363168810 1.048334210 0.520354470 N1 N -0.289110060 1.001775530 0.663935430 N2 N -0.000001910 0.639428920 0.572860520 N3 N 0.289123740 1.001835350 0.663931250 H1 H 0.000023510 0.873257340 0.708853650 H2 H -0.288365020 0.993668010 0.739787630 H3 H 0.000024490 0.747757370 0.685829540 H4 H -0.000009100 0.632259540 0.648948490 H5 H 0.000019130 0.783445560 0.309733620 H6 H -0.149178230 0.934729800 0.732825430 H7 H 0.000016740 0.910254390 0.348380310 H8 H 0.149219220 0.934761700 0.732821560 H9 H -0.152571260 0.974691600 0.357803920 H10 H 0.152603390 0.974703490 0.357797020 H11 H 0.288378660 0.993731940 0.739784550 H12 H 0.418779850 1.075383170 0.489304640 H13 H -0.000056100 0.550395200 0.357378930 H14 H -0.418795380 1.075298500 0.489311880 H15 H -0.000057230 0.539585390 0.546450810 H16 H -0.408771930 1.051908580 0.675221170 H17 H 0.408760550 1.052001200 0.675217140 O1 O -0.296329210 1.036309990 0.357681930 O2 O 0.296328230 1.036373370 0.357678370 O3 O -0.000003560 0.664904910 0.264329890 #END data_TH1_02243 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 19.8442 _cell_length_b 14.5595 _cell_length_c 19.4135 _cell_angle_alpha 90.0 _cell_angle_beta 83.7765 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.311841620 0.773874200 0.907538200 C2 C 0.512737920 1.064367880 0.895475760 C3 C 0.442883890 0.537443230 0.907290020 C4 C 0.354223410 0.926061710 0.956840820 C5 C 0.404120670 0.995390040 0.952243180 C6 C 0.419121460 0.398425990 1.005652970 C7 C 0.410204340 0.682653490 0.860741640 C8 C 0.490134970 0.457912360 0.904085320 C9 C 0.459806760 0.991653500 0.900833880 C10 C 0.387265080 0.542943080 0.958675690 C11 C 0.446645890 1.136546450 0.995191610 C12 C 0.465078900 0.917634440 0.853945220 C13 C 0.290490410 0.773963930 0.834264640 C14 C 0.342777450 0.618673360 0.961217390 C15 C 0.414277630 0.765358550 0.812043700 C16 C 0.416429120 0.849906410 0.858356270 C17 C 0.213917810 0.777406410 0.746626050 C18 C 0.360758380 0.854487050 0.910226170 C19 C 0.225003130 0.777972660 0.817147460 C20 C 0.354539050 0.687329200 0.912611800 C21 C 0.257802380 0.772180490 0.619882430 C22 C 0.453570150 0.608685800 0.858339000 C23 C 0.335205890 0.768797280 0.713548970 C24 C 0.346121380 0.769338250 0.782351250 C25 C 0.268867520 0.772822320 0.694421690 C26 C 0.136321170 0.780910700 0.659717870 C27 C 0.473501660 0.388925360 0.957636760 C28 C 0.501401960 1.137072330 0.947035450 C29 C 0.186869100 0.776605980 0.607013320 N1 N 0.376879960 0.472729470 1.006779760 N2 N 0.399076650 1.068304630 0.998324230 N3 N 0.148689840 0.781351410 0.727646610 H1 H 0.268902600 0.777441940 0.947571190 H2 H 0.337050750 0.476805640 1.043501650 H3 H 0.311445930 0.929587520 0.996710110 H4 H 0.359191450 1.070836840 1.035069780 H5 H 0.508551210 0.916749100 0.814981670 H6 H 0.300000430 0.622256500 1.001084030 H7 H 0.457154730 0.761792730 0.772074880 H8 H 0.182243640 0.781519710 0.857036170 H9 H 0.496835050 0.602405510 0.819444740 H10 H 0.376410330 0.765310980 0.672133770 H11 H 0.109447060 0.784627050 0.765086300 H12 H 0.175443690 0.776366340 0.553791510 H13 H 0.538159190 1.192049500 0.945901760 H14 H 0.505977370 0.329323080 0.958117170 H15 H 0.437369220 1.189960120 1.033896660 H16 H 0.405963430 0.347904370 1.045824440 H17 H 0.083335210 0.784237920 0.651170690 O1 O 0.538922560 0.451867560 0.859697950 O2 O 0.305039510 0.768185330 0.573601370 O3 O 0.561678300 1.062326460 0.851035740 #END data_TH1_02244 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 18.0501 _cell_length_b 25.7525 _cell_length_c 30.0973 _cell_angle_alpha 90.0 _cell_angle_beta 26.9635 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.356852190 1.310176680 0.097166250 C2 C 0.455565630 1.424767150 -0.119293390 C3 C 0.761541240 1.368899790 -0.042287860 C4 C 0.239660790 1.369388390 0.097983150 C5 C 0.268453920 1.396766530 0.042784290 C6 C 0.717243600 1.407617210 0.067037310 C7 C 0.646814650 1.330852980 -0.047350520 C8 C 0.906576510 1.388507920 -0.095235290 C9 C 0.423753020 1.396048650 -0.060307280 C10 C 0.604931580 1.369724770 0.060733370 C11 C 0.168317370 1.451766430 0.037756440 C12 C 0.550307170 1.367584050 -0.107740350 C13 C 0.412108340 1.255407750 0.055205270 C14 C 0.468261820 1.351023220 0.110177350 C15 C 0.645008910 1.308229560 -0.093303590 C16 C 0.522430670 1.340841600 -0.053985850 C17 C 0.393552760 1.162696850 0.058216310 C18 C 0.365900140 1.341880750 0.049503090 C19 C 0.324647660 1.210365510 0.108466630 C20 C 0.490214510 1.331899780 0.056134080 C21 C 0.623250370 1.111036060 -0.098607340 C22 C 0.780067150 1.349120190 -0.095483740 C23 C 0.635720040 1.207759510 -0.097201520 C24 C 0.568665240 1.254319410 -0.048280900 C25 C 0.549337970 1.161073180 -0.044814700 C26 C 0.372409850 1.069871720 0.062934700 C27 C 0.871029470 1.407927510 -0.031787850 C28 C 0.314647210 1.452678790 -0.061466640 C29 C 0.521512900 1.065605490 -0.035946350 N1 N 0.587079950 1.389214680 0.112885410 N2 N 0.144160000 1.424822720 0.089259300 N3 N 0.308837680 1.116689490 0.109575120 H1 H 0.236059930 1.310994950 0.177010400 H2 H 0.474909990 1.389767180 0.186595060 H3 H 0.119362380 1.370194480 0.177515120 H4 H 0.033138600 1.425284780 0.163030120 H5 H 0.668445770 1.367813330 -0.187171900 H6 H 0.347920340 1.351830750 0.189707200 H7 H 0.765621730 1.307416120 -0.173027000 H8 H 0.204336950 1.211193760 0.187997120 H9 H 0.902216600 1.349019190 -0.174701030 H10 H 0.755351730 1.205197800 -0.176449050 H11 H 0.197388280 1.117942280 0.183293590 H12 H 0.568450770 1.027999000 -0.070680840 H13 H 0.329896590 1.474367640 -0.100109820 H14 H 0.971487190 1.422752470 -0.065885100 H15 H 0.062257050 1.472251910 0.081951430 H16 H 0.688477140 1.421879040 0.115355390 H17 H 0.295092840 1.036567090 0.110675520 O1 O 1.044112800 1.388131650 -0.185015440 O2 O 0.758931400 1.108807520 -0.188407980 O3 O 0.590125340 1.424634620 -0.209232420 #END data_TH1_02245 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 1/2-x,1/2+y,-z 4 -x,-y,+z _cell_length_a 13.8985 _cell_length_b 19.7471 _cell_length_c 11.8166 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.177438740 0.392590050 0.735700780 C2 C 0.155895910 0.681580800 0.652032740 C3 C -0.002928020 0.378842410 1.031908460 C4 C 0.145561470 0.491389890 0.596518320 C5 C 0.141049880 0.561991930 0.579503780 C6 C -0.152942870 0.285479810 1.045043410 C7 C 0.128683120 0.427722580 0.926333070 C8 C -0.062190480 0.376902600 1.136631940 C9 C 0.160423180 0.607030300 0.668966190 C10 C -0.021670010 0.334690940 0.941036990 C11 C 0.112460730 0.656314310 0.455230470 C12 C 0.184413940 0.580636210 0.775926340 C13 C 0.278767760 0.383960940 0.783668590 C14 C 0.034999610 0.336967210 0.842139290 C15 C 0.213557480 0.474754780 0.902455200 C16 C 0.188847810 0.511743530 0.792689620 C17 C 0.437532750 0.337020380 0.800239540 C18 C 0.169234250 0.467070030 0.702128350 C19 C 0.346989340 0.338550850 0.746478710 C20 C 0.109100490 0.383098090 0.835695860 C21 C 0.553273320 0.380035620 0.947904130 C22 C 0.073300090 0.425426660 1.022794950 C23 C 0.386856020 0.427024830 0.926641910 C24 C 0.298444100 0.428587710 0.874276020 C25 C 0.458051390 0.381185970 0.890558710 C26 C 0.596191510 0.289269760 0.815358720 C27 C -0.138756080 0.326475480 1.135409770 C28 C 0.130248780 0.702348610 0.537584460 C29 C 0.620535280 0.330322910 0.902602270 N1 N -0.096737250 0.288903320 0.950250320 N2 N 0.117437510 0.588114820 0.474345130 N3 N 0.507734210 0.291959980 0.764921320 H1 H 0.162293520 0.358147090 0.665799150 H2 H -0.110018490 0.257358690 0.885127040 H3 H 0.130478080 0.457064320 0.526915010 H4 H 0.103597900 0.555795500 0.410455190 H5 H 0.198913970 0.616640640 0.843040760 H6 H 0.019940180 0.302669370 0.772490530 H7 H 0.228672120 0.509145900 0.972253090 H8 H 0.331878130 0.304246870 0.676854040 H9 H 0.085873160 0.458716700 1.094221910 H10 H 0.404890450 0.460345940 0.996389750 H11 H 0.492896260 0.260403950 0.700280130 H12 H 0.691115220 0.326966850 0.940739430 H13 H 0.125720930 0.755981230 0.519806480 H14 H -0.184465040 0.322537310 1.209191220 H15 H 0.093323700 0.670779510 0.369722030 H16 H -0.209439740 0.247723970 1.042588630 H17 H 0.645190660 0.252039050 0.780570920 O1 O -0.047008550 0.414985400 1.216767080 O2 O 0.572541500 0.418116500 1.026817230 O3 O 0.172510030 0.721677130 0.728967950 #END data_TH1_02246 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,+y,1/2-z 4 1/2-x,1/2-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,-y,1/2+z 8 1/2+x,1/2+y,1/2-z _cell_length_a 33.7368 _cell_length_b 11.7363 _cell_length_c 15.3492 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.109715610 0.681625750 0.012224450 C2 C -0.047870290 0.794459710 -0.111656730 C3 C 0.161480350 1.017607610 0.018953990 C4 C 0.033573000 0.666112340 0.030152590 C5 C -0.004236670 0.695360600 -0.001974710 C6 C 0.200479030 1.098393170 0.166663160 C7 C 0.125625910 0.866626740 -0.053331700 C8 C 0.178627930 1.134291170 0.016669450 C9 C -0.008154480 0.763076830 -0.077164740 C10 C 0.164738940 0.948906040 0.093772130 C11 C -0.075200250 0.684808670 0.010493020 C12 C 0.026238520 0.801347300 -0.119997410 C13 C 0.128943030 0.627471410 -0.067805810 C14 C 0.148370830 0.838378960 0.095208040 C15 C 0.103281630 0.806905160 -0.126872830 C16 C 0.063164900 0.772889100 -0.088732870 C17 C 0.164295540 0.485994170 -0.149883870 C18 C 0.066684160 0.704823750 -0.013162420 C19 C 0.148069000 0.523869370 -0.070336140 C20 C 0.129108870 0.798511420 0.022219990 C21 C 0.178024830 0.513849300 -0.309898650 C22 C 0.141621230 0.974479900 -0.054616300 C23 C 0.141312380 0.658386720 -0.220990500 C24 C 0.125458900 0.695492530 -0.143407880 C25 C 0.161031340 0.552902370 -0.225644720 C26 C 0.199762460 0.343208820 -0.230830220 C27 C 0.198390550 1.168776100 0.096882980 C28 C -0.081034450 0.749577080 -0.061406550 C29 C 0.197659660 0.403350140 -0.305999850 N1 N 0.184298120 0.991581980 0.166074630 N2 N -0.038136240 0.657846180 0.040050410 N3 N 0.183721000 0.382229440 -0.154660030 H1 H 0.112412600 0.629113520 0.070535760 H2 H 0.186595290 0.942276320 0.219538170 H3 H 0.036272720 0.613810990 0.088234440 H4 H -0.035263170 0.609408510 0.093842270 H5 H 0.022219180 0.853335940 -0.177697840 H6 H 0.151049920 0.786042450 0.153276070 H7 H 0.100588530 0.859345620 -0.185091910 H8 H 0.150752530 0.471587460 -0.012240440 H9 H 0.139619820 1.029480050 -0.111181960 H10 H 0.139303200 0.707880120 -0.280454160 H11 H 0.186022280 0.334494420 -0.100370340 H12 H 0.210650820 0.370175280 -0.365213710 H13 H -0.110735180 0.769441660 -0.083150280 H14 H 0.211488060 1.252825940 0.099372720 H15 H -0.099465640 0.650704700 0.048644160 H16 H 0.215034990 1.122516060 0.226798470 H17 H 0.214223950 0.260987250 -0.226671220 O1 O 0.176089170 1.195514060 -0.047928020 O2 O 0.175498940 0.570961680 -0.376663250 O3 O -0.051905950 0.853445810 -0.177097420 #END data_TH1_02247 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,-z _cell_length_a 31.35 _cell_length_b 10.4991 _cell_length_c 12.733 _cell_angle_alpha 90.0 _cell_angle_beta 127.9499 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.256740070 0.983337500 0.581724230 C2 C 0.083431780 0.629275290 0.414189100 C3 C 0.389042030 0.719090270 0.745641000 C4 C 0.160052430 0.900363830 0.397206620 C5 C 0.118872980 0.812678990 0.360213260 C6 C 0.456032060 0.725435010 0.671051660 C7 C 0.312905550 0.804698550 0.726020310 C8 C 0.433888910 0.625122420 0.806195750 C9 C 0.126565380 0.722213820 0.452057410 C10 C 0.380330390 0.809564140 0.652654720 C11 C 0.029485680 0.730457580 0.193909130 C12 C 0.176018450 0.720360100 0.581648460 C13 C 0.268062860 1.044680280 0.705415530 C14 C 0.337683100 0.898235280 0.595878060 C15 C 0.271975040 0.817070950 0.753350320 C16 C 0.216255710 0.805863660 0.617928050 C17 C 0.281445210 1.214509410 0.849303600 C18 C 0.208007510 0.896228970 0.524734690 C19 C 0.270498240 1.173360560 0.729483700 C20 C 0.304602100 0.895060460 0.632762830 C21 C 0.301342090 1.167860710 1.069740720 C22 C 0.354551650 0.718231040 0.781336700 C23 C 0.287021790 0.994735010 0.915599370 C24 C 0.276344820 0.954399160 0.798711670 C25 C 0.289768970 1.125599380 0.943042030 C26 C 0.294721300 1.386063460 0.991872620 C27 C 0.466612650 0.636034580 0.760956310 C28 C 0.034271740 0.641121050 0.277328740 C29 C 0.303108610 1.305616410 1.086117040 N1 N 0.414337840 0.810174460 0.617717580 N2 N 0.070168310 0.814254340 0.232744620 N3 N 0.284178740 1.343231950 0.876588200 H1 H 0.250354430 1.053031770 0.509777130 H2 H 0.408030710 0.874995660 0.551165690 H3 H 0.153709200 0.969797580 0.325571600 H4 H 0.064753090 0.879061530 0.167187800 H5 H 0.180678240 0.649548630 0.649995140 H6 H 0.331307060 0.967673110 0.524209040 H7 H 0.278352410 0.747475140 0.825184880 H8 H 0.264139270 1.242756320 0.657802030 H9 H 0.362330320 0.647396700 0.853182780 H10 H 0.293621060 0.928714620 0.989778890 H11 H 0.278210320 1.406682560 0.809375220 H12 H 0.311367660 1.342452620 1.176309220 H13 H 0.001349420 0.576164190 0.243624430 H14 H 0.499905450 0.570317610 0.801335860 H15 H -0.006717620 0.740710900 0.091925270 H16 H 0.479892250 0.734993580 0.636265730 H17 H 0.295873770 1.488659500 1.002279950 O1 O 0.442137060 0.545473940 0.887413800 O2 O 0.308732830 1.091829850 1.152744550 O3 O 0.089365740 0.549646250 0.492812440 #END data_TH1_02248 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,+y,1/2-z 4 1/2-x,1/2-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,-y,1/2+z 8 1/2+x,1/2+y,1/2-z _cell_length_a 21.7049 _cell_length_b 11.0969 _cell_length_c 26.4686 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.422042090 0.002549560 0.173490250 C2 C 0.273312710 -0.167712770 0.006044500 C3 C 0.278254290 0.118790350 0.274903190 C4 C 0.395668460 -0.166383950 0.109533900 C5 C 0.358571970 -0.204555430 0.068836340 C6 C 0.275499670 0.044558610 0.375488680 C7 C 0.327781190 0.114990240 0.193200140 C8 C 0.227316310 0.162412110 0.307721380 C9 C 0.312709690 -0.128446320 0.048957800 C10 C 0.324248770 0.041718940 0.293904840 C11 C 0.331467660 -0.357267560 0.008319810 C12 C 0.304314080 -0.013440760 0.070275760 C13 C 0.448141200 0.121060870 0.153381720 C14 C 0.372343970 0.000921820 0.262444730 C15 C 0.337585830 0.144940010 0.137443700 C16 C 0.340475410 0.023964350 0.109998990 C17 C 0.525767440 0.267557590 0.133209180 C18 C 0.386372230 -0.053348950 0.129603660 C19 C 0.509258580 0.154359510 0.153264890 C20 C 0.373683350 0.037622400 0.212757800 C21 C 0.497408650 0.465082080 0.092334400 C22 C 0.280875890 0.154722770 0.223961740 C23 C 0.418477700 0.308918570 0.114228520 C24 C 0.402279440 0.198473390 0.133790100 C25 C 0.480551970 0.345494970 0.113581940 C26 C 0.604256330 0.412998300 0.113339940 C27 C 0.229876290 0.118714510 0.359606110 C28 C 0.286602560 -0.288573680 -0.012549880 C29 C 0.563089420 0.492140580 0.093898530 N1 N 0.321545620 0.006507570 0.344051960 N2 N 0.366717510 -0.317693770 0.047787390 N3 N 0.586817370 0.303801170 0.132527000 H1 H 0.457443840 -0.057142340 0.188602230 H2 H 0.354504720 -0.048641420 0.357568740 H3 H 0.430935170 -0.225814560 0.124598980 H4 H 0.399557930 -0.372005270 0.062072560 H5 H 0.268621640 0.042984580 0.054120760 H6 H 0.407616700 -0.058536870 0.277480910 H7 H 0.302234200 0.204537460 0.122357050 H8 H 0.544509520 0.094883910 0.168323570 H9 H 0.244780700 0.214097200 0.210488880 H10 H 0.384778620 0.370974130 0.098841980 H11 H 0.619093890 0.247891590 0.146591140 H12 H 0.578329350 0.577861790 0.079001140 H13 H 0.259487700 -0.322448530 -0.043752510 H14 H 0.194082370 0.147232360 0.385397570 H15 H 0.342010220 -0.447242050 -0.004986420 H16 H 0.278167030 0.011176820 0.413882340 H17 H 0.653221810 0.431514220 0.114823210 O1 O 0.186775000 0.229617630 0.291860180 O2 O 0.458664340 0.534329600 0.075060010 O3 O 0.233071410 -0.102693550 -0.011807250 #END data_TH1_02249 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 3/4-y,1/4+x,1/4+z 3 -x,1/2-y,+z 4 1/4+y,1/4-x,1/4+z 5 1/2+x,1/2+y,1/2+z 6 1/4-y,3/4+x,3/4+z 7 1/2-x,-y,1/2+z 8 3/4+y,3/4-x,3/4+z 9 -x,-y,-z 10 1/4+y,3/4-x,3/4-z 11 +x,1/2+y,-z 12 3/4-y,3/4+x,3/4-z 13 1/2-x,1/2-y,1/2-z 14 3/4+y,1/4-x,1/4-z 15 1/2+x,+y,1/2-z 16 1/4-y,1/4+x,1/4-z _cell_length_a 31.6095 _cell_length_b 31.6095 _cell_length_c 11.9074 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.156074790 -0.104659390 0.360785490 C2 C 0.319026930 -0.079614120 0.574500760 C3 C 0.095216490 -0.182226040 0.611283350 C4 C 0.215002290 -0.053567360 0.427438560 C5 C 0.254711260 -0.048765180 0.479856990 C6 C 0.015092960 -0.162455780 0.693796420 C7 C 0.153617210 -0.165582540 0.488157220 C8 C 0.076144310 -0.210385330 0.697564260 C9 C 0.277125860 -0.084286580 0.519098590 C10 C 0.073508160 -0.146324010 0.571687430 C11 C 0.310706510 -0.003287580 0.544050810 C12 C 0.259354390 -0.124774050 0.505331500 C13 C 0.166302850 -0.136152470 0.267336030 C14 C 0.091894560 -0.119845860 0.489840920 C15 C 0.196861270 -0.170824220 0.432591000 C16 C 0.220601420 -0.129521170 0.454195580 C17 C 0.167760510 -0.163988210 0.079729120 C18 C 0.198422740 -0.093587170 0.415159170 C19 C 0.155931700 -0.131847050 0.155597140 C20 C 0.131476720 -0.129627610 0.449105710 C21 C 0.202476950 -0.234054150 0.038201510 C22 C 0.135621690 -0.191390560 0.568039480 C23 C 0.199984830 -0.203447870 0.232119290 C24 C 0.188463650 -0.172110680 0.306288230 C25 C 0.189836880 -0.199956060 0.117423360 C26 C 0.168848030 -0.191275920 -0.108779740 C27 C 0.034252130 -0.197430720 0.735407660 C28 C 0.333881280 -0.036099710 0.583632670 C29 C 0.190095850 -0.226638720 -0.078047910 N1 N 0.033750370 -0.137385350 0.614404010 N2 N 0.272275360 -0.008960390 0.493546920 N3 N 0.157813360 -0.160640800 -0.033189760 H1 H 0.138976470 -0.076923110 0.330689690 H2 H 0.018274120 -0.111680580 0.585950820 H3 H 0.197959940 -0.025948270 0.397451900 H4 H 0.256180770 0.016412020 0.465410810 H5 H 0.277399100 -0.151475240 0.536457680 H6 H 0.074875150 -0.092215010 0.459838610 H7 H 0.213932350 -0.198518120 0.462649630 H8 H 0.138897820 -0.104216930 0.125648200 H9 H 0.151505760 -0.219257460 0.600244890 H10 H 0.216992050 -0.231523320 0.258475000 H11 H 0.142015300 -0.134877740 -0.059976470 H12 H 0.198372220 -0.250308770 -0.139847930 H13 H 0.364182780 -0.030581620 0.623195390 H14 H 0.018665090 -0.216623690 0.798194250 H15 H 0.321223400 0.029247510 0.550064750 H16 H -0.016015670 -0.152335500 0.720882230 H17 H 0.159386170 -0.185218220 -0.194718890 O1 O 0.094569040 -0.241826350 0.733178500 O2 O 0.221725630 -0.265662630 0.069429700 O3 O 0.339054960 -0.110190510 0.609311430 #END data_TH1_02250 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 +z,+x,+y 3 +y,+z,+x 4 -x,-y,-z 5 -z,-x,-y 6 -y,-z,-x _cell_length_a 19.684 _cell_length_b 19.684 _cell_length_c 19.684 _cell_angle_alpha 115.4718 _cell_angle_beta 115.4718 _cell_angle_gamma 115.4718 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.850547890 0.198957870 0.776713440 C2 C 0.895846010 0.211217160 0.508730530 C3 C 1.207746480 0.467527330 1.102844110 C4 C 0.798681320 0.210247740 0.639700200 C5 C 0.811840600 0.213032190 0.575643260 C6 C 1.298025260 0.644448250 1.304629130 C7 C 1.045147180 0.293577900 0.897793320 C8 C 1.331664200 0.557243820 1.212221660 C9 C 0.881327500 0.208352310 0.575952000 C10 C 1.136994770 0.471204390 1.100491240 C11 C 0.767610390 0.223332210 0.448420140 C12 C 0.937680080 0.200848680 0.641195160 C13 C 0.810139540 0.089702840 0.732193080 C14 C 1.019596610 0.385660730 0.996282410 C15 C 0.979482140 0.190204890 0.778740560 C16 C 0.924940310 0.198126140 0.703770390 C17 C 0.690697310 -0.093300370 0.655473030 C18 C 0.854900400 0.202876960 0.702709970 C19 C 0.716374860 0.002127060 0.693928780 C20 C 0.975041770 0.298278300 0.896624160 C21 C 0.733486310 -0.199358490 0.615749400 C22 C 1.159709630 0.377141440 0.999583100 C23 C 0.854958390 -0.008319920 0.695699130 C24 C 0.880153640 0.084887070 0.733269340 C25 C 0.759718140 -0.099162900 0.656095540 C26 C 0.569948340 -0.276472020 0.578649070 C27 C 1.370715650 0.645963310 1.312842670 C28 C 0.833098680 0.219131440 0.445004890 C29 C 0.632762550 -0.287444660 0.577009530 N1 N 1.184512750 0.560261370 1.202247970 N2 N 0.756512460 0.220441480 0.511377590 N3 N 0.597033530 -0.182822550 0.616461950 H1 H 0.796503340 0.202632460 0.775867680 H2 H 1.133729100 0.562721940 1.200364810 H3 H 0.744859870 0.213909580 0.638884400 H4 H 0.706840710 0.223786630 0.511286890 H5 H 0.990555270 0.197403290 0.639643080 H6 H 0.965731420 0.389286010 0.995398580 H7 H 1.033452210 0.186545230 0.779592030 H8 H 0.662564420 0.005817500 0.693104740 H9 H 1.216452070 0.376759190 1.004283130 H10 H 0.906390500 -0.015416770 0.695101030 H11 H 0.547765390 -0.178447420 0.616093060 H12 H 0.609130380 -0.362592560 0.546594570 H13 H 0.840157490 0.221587250 0.394371490 H14 H 1.460098000 0.713768960 1.395111500 H15 H 0.720369170 0.229203860 0.401647270 H16 H 1.325463570 0.709603990 1.378414250 H17 H 0.494862540 -0.341001590 0.550212930 O1 O 1.394770770 0.555565130 1.216049800 O2 O 0.792637930 -0.206054700 0.615654050 O3 O 0.956081100 0.207262820 0.507918180 #END data_TH1_02251 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,1/2+y,1/2-z 4 1/2-x,-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,1/2-y,1/2+z 8 1/2+x,+y,1/2-z _cell_length_a 11.153 _cell_length_b 29.5145 _cell_length_c 22.552 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.832696760 0.866945900 0.441853250 C2 C 1.006814290 0.987024230 0.626299950 C3 C 0.492643330 0.930380270 0.404228940 C4 C 1.002422070 0.917649690 0.483565770 C5 C 1.041544380 0.946689550 0.529285700 C6 C 0.424891600 0.951972720 0.288657080 C7 C 0.638819310 0.898871990 0.471642890 C8 C 0.374082460 0.952202970 0.394525320 C9 C 0.966531870 0.956453410 0.577821100 C10 C 0.569495470 0.920719130 0.356367200 C11 C 1.194995540 0.994369090 0.570746430 C12 C 0.851653150 0.936814960 0.580149990 C13 C 0.797108220 0.824553400 0.476504720 C14 C 0.681717040 0.900011410 0.366084840 C15 C 0.692314120 0.884452930 0.531078490 C16 C 0.813317230 0.908465750 0.535566590 C17 C 0.791320960 0.745343070 0.500668100 C18 C 0.889540570 0.898937460 0.487074800 C19 C 0.832429680 0.780858480 0.464125830 C20 C 0.715141680 0.889350890 0.423187170 C21 C 0.671415190 0.717152850 0.587935480 C22 C 0.529319890 0.919082430 0.462073930 C23 C 0.680803830 0.799333920 0.560610240 C24 C 0.720832780 0.834039410 0.524991010 C25 C 0.715336470 0.754327670 0.549090840 C26 C 0.786760270 0.665863680 0.524060720 C27 C 0.346814720 0.962167450 0.332680520 C28 C 1.127379860 1.005141720 0.618601200 C29 C 0.713600610 0.672181620 0.571279070 N1 N 0.533158520 0.931878120 0.299491710 N2 N 1.154538740 0.966074060 0.527108100 N3 N 0.825145350 0.701018120 0.489436540 H1 H 0.891542720 0.859608760 0.404449090 H2 H 0.588290070 0.924933990 0.265310930 H3 H 1.061007100 0.910333530 0.446299640 H4 H 1.208059600 0.959042880 0.492336800 H5 H 0.796073250 0.945009000 0.618096100 H6 H 0.740361710 0.892696820 0.328841070 H7 H 0.633553920 0.891782000 0.568423820 H8 H 0.891039010 0.773561390 0.426862650 H9 H 0.468110500 0.926960100 0.497960120 H10 H 0.622238450 0.805127120 0.598214450 H11 H 0.879518860 0.694667160 0.454764700 H12 H 0.684767830 0.643669070 0.597816790 H13 H 1.161931170 1.027634900 0.652386800 H14 H 0.261820880 0.978070320 0.322679480 H15 H 1.284746680 1.007489730 0.564269590 H16 H 0.406202920 0.959117590 0.242460840 H17 H 0.819016180 0.632714200 0.511010350 O1 O 0.305819580 0.960910920 0.435671550 O2 O 0.605087220 0.724291390 0.630353580 O3 O 0.942728720 0.995965780 0.668975090 #END data_TH1_02252 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 3/4-y,1/4+x,1/4+z 3 -x,1/2-y,+z 4 1/4+y,1/4-x,1/4+z 5 1/2+x,1/2+y,1/2+z 6 1/4-y,3/4+x,3/4+z 7 1/2-x,-y,1/2+z 8 3/4+y,3/4-x,3/4+z 9 -x,-y,-z 10 1/4+y,3/4-x,3/4-z 11 +x,1/2+y,-z 12 3/4-y,3/4+x,3/4-z 13 1/2-x,1/2-y,1/2-z 14 3/4+y,1/4-x,1/4-z 15 1/2+x,+y,1/2-z 16 1/4-y,1/4+x,1/4-z _cell_length_a 24.1677 _cell_length_b 24.1677 _cell_length_c 22.9608 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.070573660 0.506494240 0.248606370 C2 C 0.009027800 0.666290740 0.071657770 C3 C 0.205766890 0.593962170 0.329679210 C4 C -0.005402480 0.564878180 0.198093470 C5 C -0.018736860 0.603804500 0.154557890 C6 C 0.210674820 0.608442470 0.450011460 C7 C 0.158095490 0.557766060 0.245436400 C8 C 0.253600110 0.624537950 0.354652820 C9 C 0.022594490 0.625225800 0.117724410 C10 C 0.163724180 0.572664010 0.365690320 C11 C -0.086999950 0.659277620 0.105583120 C12 C 0.077557170 0.607257560 0.124917030 C13 C 0.099753120 0.461537580 0.213334170 C14 C 0.118558360 0.543728310 0.341537240 C15 C 0.147736520 0.545457840 0.181094200 C16 C 0.090648310 0.569269990 0.167385690 C17 C 0.119340360 0.369544440 0.179608730 C18 C 0.048746200 0.548081140 0.204082570 C19 C 0.088402960 0.405726120 0.215109790 C20 C 0.116154790 0.536585810 0.282089410 C21 C 0.194103200 0.352304010 0.105242960 C22 C 0.202148340 0.585994840 0.269087150 C23 C 0.171835170 0.447302660 0.142020820 C24 C 0.141684140 0.482677300 0.176642020 C25 C 0.161207330 0.390059010 0.142874390 C26 C 0.138273240 0.277072230 0.146448140 C27 C 0.252449980 0.629952700 0.417861390 C28 C -0.049268850 0.681480730 0.068755170 C29 C 0.179062140 0.294092400 0.110178380 N1 N 0.167397390 0.580571440 0.425303320 N2 N -0.072787060 0.621574420 0.147385360 N3 N 0.108978130 0.313190400 0.180361070 H1 H 0.038227630 0.490162900 0.276908860 H2 H 0.137268630 0.565296040 0.450988240 H3 H -0.037608590 0.548601790 0.226295320 H4 H -0.102293580 0.606194580 0.173791370 H5 H 0.108409980 0.624536320 0.095873740 H6 H 0.086329550 0.527453890 0.369711700 H7 H 0.180034180 0.561768020 0.152837430 H8 H 0.056183540 0.389471920 0.243308980 H9 H 0.235178590 0.602894520 0.242558670 H10 H 0.204335100 0.461788150 0.113277050 H11 H 0.079002400 0.298601970 0.206679050 H12 H 0.201497480 0.264494520 0.083898840 H13 H -0.061810500 0.711226290 0.036131580 H14 H 0.286119070 0.651796520 0.438700340 H15 H -0.130482080 0.670049720 0.104079970 H16 H 0.209110160 0.612049590 0.497005030 H17 H 0.126519160 0.234010590 0.150698250 O1 O 0.290663400 0.643434590 0.323985410 O2 O 0.230788050 0.369382840 0.072934200 O3 O 0.044475580 0.685467340 0.039123770 #END data_TH1_02253 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,1/2+z 3 1/2-x,+y,1/2+z 4 1/2+x,-y,+z _cell_length_a 22.6396 _cell_length_b 11.3695 _cell_length_c 22.7468 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.189525190 0.384879960 0.194107840 C2 C 0.130650140 -0.080407120 0.107594090 C3 C 0.254462990 0.294724980 0.366611120 C4 C 0.197915580 0.227126420 0.112396400 C5 C 0.182652970 0.113409810 0.092876870 C6 C 0.363027890 0.377188240 0.407146230 C7 C 0.181213840 0.285854870 0.289535550 C8 C 0.274074800 0.260143380 0.426559480 C9 C 0.147036950 0.039678040 0.127719360 C10 C 0.289663270 0.367463700 0.330841370 C11 C 0.188480050 -0.037325100 0.018931720 C12 C 0.126795610 0.080992640 0.182445660 C13 C 0.128946380 0.438278380 0.206861690 C14 C 0.270622980 0.399717710 0.274067450 C15 C 0.123641340 0.250322180 0.259344940 C16 C 0.141649560 0.191952280 0.201568860 C17 C 0.051382860 0.582153260 0.203094260 C18 C 0.177443430 0.265111590 0.166147980 C19 C 0.108731240 0.545579710 0.187273590 C20 C 0.216986680 0.358957330 0.254064870 C21 C -0.045290070 0.547873680 0.255330490 C22 C 0.199867680 0.254468820 0.344937130 C23 C 0.037163000 0.401053840 0.257700380 C24 C 0.093124540 0.365216940 0.242305460 C25 C 0.015260240 0.510237790 0.238365150 C26 C -0.025696470 0.727444020 0.198748550 C27 C 0.331336580 0.307569080 0.443748390 C28 C 0.154419600 -0.112578670 0.050260500 C29 C -0.062658770 0.662564890 0.232519860 N1 N 0.343370380 0.406940240 0.352290040 N2 N 0.202518460 0.072500830 0.039047030 N3 N 0.029711480 0.689561350 0.184136590 H1 H 0.217145690 0.441283710 0.166761810 H2 H 0.368485370 0.458979580 0.326621000 H3 H 0.225428180 0.283335830 0.085172270 H4 H 0.228000110 0.125404220 0.014190100 H5 H 0.099465470 0.022097760 0.208224680 H6 H 0.298120410 0.455898100 0.246813120 H7 H 0.096066560 0.193999690 0.286651520 H8 H 0.136256100 0.601744450 0.160038730 H9 H 0.173807020 0.198615530 0.373553470 H10 H 0.008268090 0.347748940 0.284794550 H11 H 0.055634580 0.740877980 0.158903580 H12 H -0.106242480 0.694968980 0.243325920 H13 H 0.144090890 -0.198916270 0.033147630 H14 H 0.348094530 0.285593710 0.486898290 H15 H 0.206523910 -0.059659370 -0.023734810 H16 H 0.405644150 0.413232650 0.419144430 H17 H -0.037821060 0.812825310 0.181406790 O1 O 0.244027270 0.196775010 0.458410340 O2 O -0.077455670 0.486448780 0.286063690 O3 O 0.099659460 -0.146030370 0.137339430 #END data_TH1_02254 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 10.9536 _cell_length_b 26.8918 _cell_length_c 11.3059 _cell_angle_alpha 90.0 _cell_angle_beta 84.4559 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.194848610 0.887199600 0.227007170 C2 C 0.392804460 1.078981780 0.344861970 C3 C 0.163492160 0.818619830 0.573543720 C4 C 0.183870880 0.983308850 0.217788580 C5 C 0.234662060 1.029216690 0.248122350 C6 C -0.054005500 0.773790760 0.667593980 C7 C 0.277124600 0.862878960 0.412734580 C8 C 0.159242650 0.795686540 0.693552760 C9 C 0.338431040 1.030792420 0.312376340 C10 C 0.060400570 0.817868650 0.508278890 C11 C 0.230241150 1.118600020 0.243229700 C12 C 0.391003500 0.985843010 0.346075480 C13 C 0.305862070 0.861088760 0.162394370 C14 C 0.065471010 0.839724340 0.394547820 C15 C 0.386669450 0.889095780 0.345824480 C16 C 0.341552490 0.941002640 0.316551760 C17 C 0.420153350 0.815762110 0.005600630 C18 C 0.237333600 0.939942770 0.251995470 C19 C 0.309893450 0.838293830 0.053020320 C20 C 0.172940430 0.861864520 0.348127220 C21 C 0.641415250 0.792874330 0.019812910 C22 C 0.272008940 0.841526900 0.523722630 C23 C 0.517658140 0.840096190 0.180476200 C24 C 0.410120760 0.862104110 0.226899410 C25 C 0.524637610 0.816510060 0.068918400 C26 C 0.532883720 0.770345770 -0.152464740 C27 C 0.041736890 0.773226100 0.734960330 C28 C 0.329841930 1.122720380 0.304835470 C29 C 0.636584410 0.769740190 -0.096219400 N1 N -0.046264750 0.795299930 0.557541700 N2 N 0.183107220 1.073512250 0.215105410 N3 N 0.427291910 0.792518850 -0.104157570 H1 H 0.114434690 0.886404900 0.177204200 H2 H -0.119918310 0.794804940 0.510685440 H3 H 0.103770890 0.982500550 0.168185050 H4 H 0.108856780 1.072296970 0.169140000 H5 H 0.470815590 0.988319910 0.395479720 H6 H -0.014604560 0.838941790 0.344907980 H7 H 0.466955790 0.889889590 0.395560450 H8 H 0.229776150 0.837505980 0.003439370 H9 H 0.349752720 0.841479730 0.576215900 H10 H 0.599681260 0.840027120 0.226989860 H11 H 0.352418040 0.792027710 -0.149308490 H12 H 0.718684070 0.751885040 -0.136765520 H13 H 0.364950190 1.158936720 0.325727920 H14 H 0.032733710 0.755911880 0.821709640 H15 H 0.182276090 1.150663970 0.212746980 H16 H -0.141986860 0.757298360 0.696854860 H17 H 0.527548750 0.753360120 -0.238684450 O1 O 0.248130350 0.795968540 0.751866320 O2 O 0.733499400 0.793116460 0.073661370 O3 O 0.483228560 1.081136100 0.400880990 #END data_TH1_02255 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 +z,+x,+y 3 +y,+z,+x 4 -x,-y,-z 5 -z,-x,-y 6 -y,-z,-x _cell_length_a 21.4281 _cell_length_b 21.4281 _cell_length_c 21.4281 _cell_angle_alpha 113.2324 _cell_angle_beta 113.2324 _cell_angle_gamma 113.2324 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.931937500 0.698012540 0.251331210 C2 C 0.799581170 0.556181560 0.392420620 C3 C 1.131820430 0.979297250 0.483973940 C4 C 0.892765120 0.585066010 0.277396390 C5 C 0.860248280 0.552416400 0.312558110 C6 C 1.306405610 1.082155430 0.548612610 C7 C 0.982011000 0.836189800 0.375307940 C8 C 1.197241370 1.075884320 0.564488790 C9 C 0.833979880 0.590058450 0.355091110 C10 C 1.156934460 0.940144930 0.440943220 C11 C 0.822432240 0.449629200 0.339213080 C12 C 0.840603730 0.660903390 0.362112880 C13 C 0.856226980 0.690402280 0.189701960 C14 C 1.094338870 0.848488000 0.364629870 C15 C 0.883829450 0.768755260 0.329643920 C16 C 0.872327980 0.692857930 0.327837720 C17 C 0.745894610 0.649739180 0.053855180 C18 C 0.898477800 0.654454830 0.285278490 C19 C 0.815071250 0.651180990 0.101636390 C20 C 1.008100650 0.797706210 0.332724820 C21 C 0.646321950 0.686640870 0.045678510 C22 C 1.043194400 0.925660150 0.449781090 C23 C 0.762520030 0.727352240 0.185466450 C24 C 0.830052450 0.728825310 0.232206680 C25 C 0.719186780 0.687761150 0.095388260 C26 C 0.635849450 0.608402980 -0.082877320 C27 C 1.286626760 1.123924040 0.593104870 C28 C 0.796081850 0.482806620 0.380864310 C29 C 0.606974930 0.643740450 -0.046946850 N1 N 1.244200650 0.993098170 0.474749030 N2 N 0.853674160 0.482718950 0.305766820 N3 N 0.703134410 0.610832380 -0.034795950 H1 H 0.952108030 0.668360060 0.218506560 H2 H 1.262024080 0.964944420 0.443852660 H3 H 0.912866250 0.555550940 0.244697960 H4 H 0.872512150 0.455889060 0.275311240 H5 H 0.819855910 0.688433050 0.395239870 H6 H 1.114400130 0.818922960 0.331912270 H7 H 0.863696100 0.798367400 0.362425420 H8 H 0.835182780 0.621656180 0.068962230 H9 H 1.025975090 0.957809890 0.484427550 H10 H 0.740409910 0.756043930 0.215509370 H11 H 0.722353600 0.583667480 -0.064380230 H12 H 0.553590310 0.640771110 -0.086727740 H13 H 0.771668420 0.455186110 0.406620080 H14 H 1.337328960 1.194487050 0.651350560 H15 H 0.820304040 0.395140730 0.329994460 H16 H 1.372417910 1.116730730 0.568869700 H17 H 0.607437190 0.576273580 -0.151549340 O1 O 1.176652000 1.111258630 0.602964610 O2 O 0.622089970 0.719459240 0.080708810 O3 O 0.776371870 0.588126910 0.429766930 #END data_TH1_02256 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,1/2+z 3 1/2-x,1/2+y,1/2+z 4 1/2+x,1/2-y,+z _cell_length_a 17.2321 _cell_length_b 18.9732 _cell_length_c 9.208 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.303032560 0.636738740 0.297132120 C2 C 0.034124650 0.461179990 0.409281930 C3 C 0.406310800 0.637850830 0.723887950 C4 C 0.218320050 0.529230870 0.227082260 C5 C 0.152404190 0.487807880 0.257844100 C6 C 0.562590970 0.605619150 0.765084490 C7 C 0.297575750 0.652752810 0.561230200 C8 C 0.438032690 0.639278750 0.874045000 C9 C 0.103797760 0.504471940 0.375792060 C10 C 0.453743090 0.620666930 0.604590900 C11 C 0.070997140 0.388831990 0.199437730 C12 C 0.121868460 0.563162400 0.462899730 C13 C 0.267763790 0.710363530 0.284748300 C14 C 0.423048630 0.619485790 0.462666450 C15 C 0.214131650 0.668656480 0.515789600 C16 C 0.186179750 0.603649270 0.433042620 C17 C 0.242433180 0.823523840 0.177984720 C18 C 0.234508370 0.586340850 0.314258460 C19 C 0.279480310 0.757309400 0.172823430 C20 C 0.345841290 0.635414110 0.442375970 C21 C 0.154805590 0.911154390 0.302256420 C22 C 0.327635040 0.653882120 0.699673260 C23 C 0.183339330 0.792390690 0.408365980 C24 C 0.219453380 0.727742420 0.403515520 C25 C 0.194178200 0.841487820 0.295626200 C26 C 0.217874190 0.936563790 0.069131250 C27 C 0.520180080 0.621697390 0.884414210 C28 C 0.021909040 0.401962570 0.311086480 C29 C 0.170783440 0.957123480 0.179019450 N1 N 0.531145460 0.604912050 0.628760060 N2 N 0.134483900 0.430009300 0.172334120 N3 N 0.252997270 0.871950340 0.067201410 H1 H 0.340301300 0.623356850 0.205475770 H2 H 0.564978860 0.592632030 0.543240970 H3 H 0.255459230 0.515918720 0.135799020 H4 H 0.169346060 0.418180410 0.088000370 H5 H 0.083304240 0.574586870 0.552879680 H6 H 0.460149160 0.606159230 0.371337000 H7 H 0.176922520 0.682014480 0.607314270 H8 H 0.316610570 0.743965320 0.081547270 H9 H 0.292661980 0.666900430 0.793779040 H10 H 0.145849750 0.807818560 0.497395230 H11 H 0.287550510 0.858985800 -0.016868490 H12 H 0.143842440 1.008603140 0.177412630 H13 H -0.027835770 0.368398210 0.329712360 H14 H 0.546743580 0.621798150 0.990834060 H15 H 0.062862200 0.345103930 0.125357850 H16 H 0.623675920 0.592425640 0.770646220 H17 H 0.230423360 0.969983040 -0.023306160 O1 O 0.397616500 0.654113770 0.979476060 O2 O 0.112531660 0.927814910 0.403910510 O3 O -0.008956730 0.474833940 0.511649810 #END data_TH1_02257 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,1/2+z 3 1/2-x,1/2+y,1/2+z 4 1/2+x,1/2-y,+z _cell_length_a 10.0473 _cell_length_b 31.6876 _cell_length_c 10.765 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.364892850 0.881504140 0.939672190 C2 C 0.166607430 0.718055430 0.783130200 C3 C -0.002614650 0.939126330 1.058662290 C4 C 0.380730000 0.799986950 0.948982840 C5 C 0.329691700 0.760849270 0.908801180 C6 C -0.025532150 0.977515080 1.290662450 C7 C 0.131503480 0.901596310 0.908764110 C8 C -0.132316030 0.958372640 1.093553580 C9 C 0.221276130 0.759141930 0.826154480 C10 C 0.106667430 0.940134200 1.140408840 C11 C 0.338265950 0.685015990 0.912873880 C12 C 0.164278800 0.797097520 0.784012420 C13 C 0.393821310 0.903517330 0.816343140 C14 C 0.229200170 0.921788610 1.106345790 C15 C 0.164419220 0.879210700 0.786894770 C16 C 0.213957270 0.835324590 0.823134580 C17 C 0.521709510 0.942003070 0.665743200 C18 C 0.322878140 0.836595810 0.906139960 C19 C 0.511186000 0.923057740 0.783849780 C20 C 0.240467980 0.902828990 0.991723590 C21 C 0.423966750 0.960868010 0.457363190 C22 C 0.011987560 0.919519790 0.942165650 C23 C 0.295394060 0.920789390 0.618049890 C24 C 0.284940790 0.902283900 0.733285830 C25 C 0.414035420 0.940998260 0.582158900 C26 C 0.651560050 0.980571070 0.516306540 C27 C -0.134411260 0.977637570 1.216478590 C28 C 0.234325380 0.681164210 0.833561860 C29 C 0.551863470 0.980730090 0.431622130 N1 N 0.091995280 0.959450210 1.254992840 N2 N 0.385557040 0.723444800 0.950137940 N3 N 0.638335860 0.961917210 0.630170690 H1 H 0.448926620 0.882465380 1.003720360 H2 H 0.170320920 0.960135330 1.313337920 H3 H 0.464429960 0.800958620 1.012782070 H4 H 0.463119100 0.724740950 1.009276310 H5 H 0.080932580 0.794710920 0.720457830 H6 H 0.312931150 0.922738400 1.170112560 H7 H 0.080505660 0.878250650 0.722951330 H8 H 0.594868100 0.924012030 0.847671690 H9 H -0.074007370 0.919274330 0.881360120 H10 H 0.214336360 0.920563490 0.551598120 H11 H 0.715253350 0.962598780 0.690125880 H12 H 0.565390920 0.995761490 0.342308830 H13 H 0.199208670 0.650306420 0.805823390 H14 H -0.225986220 0.992189350 1.247368040 H15 H 0.389820730 0.657978230 0.951279790 H16 H -0.025194850 0.991667300 1.382253730 H17 H 0.747244990 0.995160530 0.498852300 O1 O -0.228773290 0.957810120 1.023594500 O2 O 0.331195470 0.960340040 0.383186710 O3 O 0.072117550 0.715904640 0.711129030 #END data_TH1_02258 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,+y,1/2-z 4 1/2-x,1/2-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,-y,1/2+z 8 1/2+x,1/2+y,1/2-z _cell_length_a 14.0818 _cell_length_b 11.1495 _cell_length_c 36.2699 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.943164150 0.247464460 0.113017810 C2 C 0.593465870 0.395962250 0.041955230 C3 C 0.831359690 0.122949260 0.216924470 C4 C 0.831787810 0.239962200 0.056239880 C5 C 0.746097720 0.278037580 0.039885790 C6 C 0.878578810 -0.102041350 0.244979020 C7 C 0.846462410 0.271377250 0.168772890 C8 C 0.790203240 0.085875320 0.252920090 C9 C 0.684021240 0.355204820 0.058921050 C10 C 0.892861670 0.046681240 0.197275810 C11 C 0.639105180 0.275338290 -0.011788500 C12 C 0.708617490 0.393987020 0.094586490 C13 C 0.989562430 0.366899630 0.123092780 C14 C 0.931488830 0.082770180 0.163168900 C15 C 0.829649570 0.390099600 0.148786550 C16 C 0.792219250 0.356913620 0.110592060 C17 C 1.113235210 0.514827660 0.126290090 C18 C 0.853930750 0.279418320 0.091174900 C19 C 1.081213020 0.400836900 0.114939730 C20 C 0.908140110 0.193927830 0.149322650 C21 C 1.085557000 0.713328310 0.157771280 C22 C 0.808832150 0.236005460 0.202058490 C23 C 0.959301980 0.555669870 0.153582390 C24 C 0.927927650 0.444445520 0.142527910 C25 C 1.052580870 0.592908270 0.145660960 C26 C 1.238102820 0.661679300 0.129178880 C27 C 0.819058110 -0.033078050 0.265253860 C28 C 0.576328320 0.349424250 0.004998350 C29 C 1.183450680 0.740999000 0.147880030 N1 N 0.914898520 -0.064526700 0.211974570 N2 N 0.721691900 0.239997770 0.004794580 N3 N 1.204997440 0.551713890 0.118537070 H1 H 0.990746720 0.187667950 0.098024300 H2 H 0.958920730 -0.118953210 0.197868740 H3 H 0.879202390 0.180397730 0.041315290 H4 H 0.766212460 0.184778900 -0.008774240 H5 H 0.659313320 0.453343030 0.108510740 H6 H 0.978887520 0.023238100 0.148224470 H7 H 0.782134990 0.449797950 0.163758410 H8 H 1.128592690 0.341250360 0.100006780 H9 H 0.761288460 0.292615180 0.217859820 H10 H 0.914375880 0.617848330 0.168537530 H11 H 1.248276040 0.495699360 0.104673910 H12 H 1.211707950 0.827325120 0.155919680 H13 H 0.511582220 0.375763380 -0.008849080 H14 H 0.791500180 -0.065303670 0.291265260 H15 H 0.627601660 0.239882960 -0.039232070 H16 H 0.900804950 -0.190624690 0.253691460 H17 H 1.310967030 0.680643660 0.121588970 O1 O 0.736429310 0.151070830 0.270465160 O2 O 1.033766620 0.782683000 0.174697820 O3 O 0.538387390 0.463197760 0.058107450 #END data_TH1_02259 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 +x,-y,1/2+z 3 1/2+x,1/2+y,+z 4 1/2+x,1/2-y,1/2+z _cell_length_a 13.3325 _cell_length_b 29.539 _cell_length_c 11.7033 _cell_angle_alpha 90.0 _cell_angle_beta 54.4444 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.435554460 1.122457290 0.813198950 C2 C 0.881996050 1.038861330 0.344713400 C3 C 0.576517110 1.254804030 0.804748840 C4 C 0.546872150 1.077772160 0.579432570 C5 C 0.657221990 1.057850990 0.467251980 C6 C 0.460246080 1.333430070 0.806039170 C7 C 0.584373490 1.173138880 0.806957320 C8 C 0.630204810 1.299292070 0.801739900 C9 C 0.765090740 1.059748890 0.462473340 C10 C 0.469382740 1.252149600 0.808194600 C11 C 0.766722070 1.016465750 0.249746900 C12 C 0.761419630 1.081846980 0.571374080 C13 C 0.419694080 1.099993300 0.940356310 C14 C 0.419263590 1.209779650 0.811049730 C15 C 0.633669270 1.126439790 0.806831590 C16 C 0.653802420 1.101310680 0.680941830 C17 C 0.314989940 1.060115180 1.159898320 C18 C 0.546124730 1.099160090 0.684474370 C19 C 0.314368070 1.079308020 1.050001240 C20 C 0.476738060 1.170948280 0.810413460 C21 C 0.423284130 1.041903800 1.273099950 C22 C 0.633156740 1.214522290 0.804180040 C23 C 0.527740300 1.083391320 1.044316090 C24 C 0.527300560 1.102144010 0.936968880 C25 C 0.421532210 1.062023670 1.157802550 C26 C 0.208359790 1.020153570 1.379820680 C27 C 0.562939370 1.338350920 0.802669520 C28 C 0.873581240 1.017081970 0.238815040 C29 C 0.307644320 1.020823480 1.384217870 N1 N 0.413850180 1.291849220 0.808741390 N2 N 0.661122930 1.036090570 0.359915980 N3 N 0.210603330 1.039069340 1.271724780 H1 H 0.352507220 1.120789600 0.815864420 H2 H 0.337199200 1.289870310 0.811211180 H3 H 0.464131100 1.076119980 0.582126080 H4 H 0.583833090 1.034775460 0.363544830 H5 H 0.846009070 1.082726780 0.564612830 H6 H 0.336544000 1.208102030 0.813704790 H7 H 0.716593830 1.128108030 0.804163690 H8 H 0.231659620 1.077655360 1.052628780 H9 H 0.715497490 1.217715640 0.801502890 H10 H 0.608248500 1.084298900 1.045814890 H11 H 0.134471970 1.037743380 1.273009450 H12 H 0.302969890 1.005564220 1.471208710 H13 H 0.955600480 1.001250760 0.150344530 H14 H 0.597371570 1.371718150 0.800578290 H15 H 0.758694460 1.000448480 0.172140720 H16 H 0.409055640 1.362041920 0.806781560 H17 H 0.121688650 1.004653440 1.461382980 O1 O 0.723564460 1.302315630 0.798679170 O2 O 0.515245520 1.043231080 1.273215280 O3 O 0.977022770 1.040167540 0.338625250 #END data_TH1_02260 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 1/2-x,1/2+y,-z 4 -x,-y,+z _cell_length_a 13.3651 _cell_length_b 20.8477 _cell_length_c 10.8062 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.674707470 0.007521870 0.423286800 C2 C 1.035705380 0.129687300 0.241267290 C3 C 0.638217370 0.109494190 0.767700440 C4 C 0.768370740 0.065548990 0.245834490 C5 C 0.857483220 0.094895770 0.204937080 C6 C 0.456619540 0.166317230 0.831561690 C7 C 0.736557300 0.048358750 0.621906220 C8 C 0.630997130 0.143878630 0.887932730 C9 C 0.941328320 0.098855870 0.283376850 C10 C 0.555549240 0.105494920 0.687380390 C11 C 0.949191160 0.149066980 0.044497600 C12 C 0.935084990 0.073088490 0.403491310 C13 C 0.712214730 -0.058301080 0.464599530 C14 C 0.563239450 0.072758310 0.573600850 C15 C 0.828618250 0.014231410 0.570082640 C16 C 0.848171640 0.044431120 0.443566500 C17 C 0.715896280 -0.173264810 0.477644450 C18 C 0.764517900 0.040766960 0.363861040 C19 C 0.672183030 -0.116635160 0.431102000 C20 C 0.652967390 0.044694830 0.542099410 C21 C 0.845919410 -0.229735340 0.606802620 C22 C 0.728912270 0.080327620 0.732922180 C23 C 0.838409280 -0.110014010 0.589692720 C24 C 0.795839580 -0.054693360 0.544361810 C25 C 0.799190220 -0.170342070 0.557143270 C26 C 0.718194650 -0.288449890 0.489416150 C27 C 0.533182840 0.171932220 0.912959220 C28 C 1.032445520 0.154450540 0.115203420 C29 C 0.798310980 -0.288998390 0.566163500 N1 N 0.466394770 0.134247230 0.721855610 N2 N 0.863841920 0.120309680 0.086791810 N3 N 0.677456420 -0.232701820 0.445783350 H1 H 0.610187350 0.004712000 0.361752320 H2 H 0.407338870 0.131325250 0.664243130 H3 H 0.704085470 0.062741770 0.184572720 H4 H 0.803755660 0.117426140 0.030825310 H5 H 1.000922860 0.076908670 0.461610480 H6 H 0.498992410 0.069947300 0.512278280 H7 H 0.893038420 0.017041800 0.631527080 H8 H 0.607911550 -0.119417040 0.369813800 H9 H 0.791150060 0.084264500 0.796795400 H10 H 0.902557770 -0.109391150 0.651065490 H11 H 0.617853120 -0.234680180 0.388888130 H12 H 0.828824780 -0.333908000 0.599122000 H13 H 1.098823820 0.177472620 0.079082160 H14 H 0.523098520 0.197619000 0.999016710 H15 H 0.945366170 0.167160340 -0.049346070 H16 H 0.383435450 0.186831000 0.848546520 H17 H 0.681837340 -0.331981530 0.458234460 O1 O 0.702228190 0.147910970 0.959214720 O2 O 0.918552780 -0.228192390 0.676258730 O3 O 1.109607900 0.133631380 0.308279630 #END data_TH1_02261 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 35.0044 _cell_length_b 11.7996 _cell_length_c 12.7921 _cell_angle_alpha 90.0 _cell_angle_beta 98.5016 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.342327140 0.808919770 0.156015650 C2 C 0.306636370 1.276987660 0.240557940 C3 C 0.374640140 0.688667990 0.475305730 C4 C 0.294784800 0.978038090 0.126747230 C5 C 0.287158250 1.092105450 0.149209230 C6 C 0.342482670 0.492366380 0.546696930 C7 C 0.379046520 0.822074840 0.334375910 C8 C 0.387130670 0.652176760 0.586364410 C9 C 0.314357440 1.156623650 0.216301810 C10 C 0.347206150 0.625967290 0.407210000 C11 C 0.244503360 1.252833060 0.125835820 C12 C 0.349360820 1.105706540 0.260823990 C13 C 0.381031730 0.818420690 0.114995070 C14 C 0.335577410 0.661350490 0.302039090 C15 C 0.393077890 0.926327250 0.280287010 C16 C 0.356853030 0.994386430 0.238993190 C17 C 0.427209880 0.788589570 -0.003672170 C18 C 0.329293160 0.930543040 0.171479930 C19 C 0.389933060 0.771840340 0.022879220 C20 C 0.351473170 0.758330420 0.266811260 C21 C 0.494353440 0.870157600 0.035656170 C22 C 0.390363150 0.787409270 0.436998560 C23 C 0.444988270 0.898466110 0.156431860 C24 C 0.408621080 0.882201360 0.182475960 C25 C 0.454951270 0.851928750 0.062830960 C26 C 0.473001980 0.757647390 -0.123606220 C27 C 0.368711490 0.548727920 0.616206440 C28 C 0.269400090 1.319525550 0.189631370 C29 C 0.500997950 0.817616690 -0.063188100 N1 N 0.331782870 0.528833670 0.445133930 N2 N 0.252732950 1.142434430 0.105530480 N3 N 0.437098580 0.742884520 -0.095728390 H1 H 0.321051800 0.759701780 0.103925460 H2 H 0.312157800 0.484098710 0.396271730 H3 H 0.273600390 0.928981990 0.074868340 H4 H 0.233311880 1.096109460 0.057551020 H5 H 0.369694160 1.157642290 0.312150210 H6 H 0.314386370 0.612352690 0.250124980 H7 H 0.414319610 0.975468590 0.332305150 H8 H 0.368735320 0.722813580 -0.028985560 H9 H 0.411416450 0.833784060 0.491391320 H10 H 0.466991750 0.946781080 0.205936320 H11 H 0.417203670 0.697591950 -0.143195970 H12 H 0.529125270 0.827775540 -0.087391200 H13 H 0.262049280 1.406568200 0.204158720 H14 H 0.376575370 0.517718310 0.696051180 H15 H 0.216718910 1.282941330 0.087309510 H16 H 0.328498310 0.415390400 0.567423810 H17 H 0.477401280 0.718013800 -0.197269600 O1 O 0.411004310 0.705702530 0.646968730 O2 O 0.518947770 0.925089690 0.092615240 O3 O 0.329976430 1.334639490 0.298884960 #END data_TH1_02262 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,-z _cell_length_a 14.308 _cell_length_b 14.9877 _cell_length_c 33.583 _cell_angle_alpha 90.0 _cell_angle_beta 24.897 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.294907710 0.512327320 0.706278840 C2 C 0.919099400 0.285400710 0.381204480 C3 C 0.262904140 0.373276610 0.830968260 C4 C 0.655259430 0.496442330 0.525549860 C5 C 0.803212460 0.439091800 0.448286140 C6 C 0.321055580 0.462593710 0.880550690 C7 C 0.246088400 0.377563630 0.765632940 C8 C 0.249660450 0.321107150 0.873675010 C9 C 0.764256490 0.346535170 0.462136960 C10 C 0.303812780 0.465728610 0.815683710 C11 C 1.135901600 0.419130840 0.281141790 C12 C 0.575246680 0.311846230 0.554335410 C13 C 0.073752360 0.488875080 0.772092380 C14 C 0.315997410 0.514537160 0.775148830 C15 C 0.219143620 0.341496020 0.733775590 C16 C 0.430668680 0.367718810 0.629828360 C17 C -0.274049820 0.515780920 0.873678070 C18 C 0.471721550 0.460542700 0.614944180 C19 C -0.076609480 0.548542850 0.814549910 C20 C 0.287253530 0.470380900 0.750669400 C21 C -0.524804200 0.388191540 0.951383390 C22 C 0.234241960 0.330034810 0.805207440 C23 C -0.160312250 0.364211670 0.844793270 C24 C 0.032473550 0.396066890 0.787065470 C25 C -0.317177840 0.423521840 0.889177970 C26 C -0.621685570 0.544252570 0.975176540 C27 C 0.282235440 0.373651370 0.897134140 C28 C 1.108159050 0.329597380 0.289580350 C29 C -0.673268420 0.456416370 0.993032350 N1 N 0.331957770 0.508098960 0.841104370 N2 N 0.989383980 0.473033650 0.357469910 N3 N -0.428738160 0.573989200 0.917459810 H1 H 0.326673750 0.583938580 0.694751480 H2 H 0.361209390 0.574255330 0.830105460 H3 H 0.686842250 0.567776140 0.514098640 H4 H 1.016938360 0.539280350 0.347722670 H5 H 0.549974050 0.240312340 0.562633330 H6 H 0.347636020 0.585868240 0.763653290 H7 H 0.187436170 0.269992160 0.745284070 H8 H -0.044924120 0.619869380 0.803057970 H9 H 0.202984870 0.258820770 0.817894980 H10 H -0.198431520 0.293592220 0.858164790 H11 H -0.397538420 0.639976600 0.906270280 H12 H -0.827280850 0.434985800 1.039036590 H13 H 1.227039460 0.288740220 0.227825430 H14 H 0.274586300 0.339544330 0.928438120 H15 H 1.275266980 0.453146240 0.213681240 H16 H 0.345655450 0.502730970 0.897501190 H17 H -0.729873120 0.595890890 1.005467480 O1 O 0.214196490 0.240457720 0.887546090 O2 O -0.565480390 0.307992120 0.965809160 O3 O 0.888071210 0.204514380 0.391819710 #END data_TH1_02263 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 22.5987 _cell_length_b 15.0888 _cell_length_c 42.7651 _cell_angle_alpha 90.0 _cell_angle_beta 152.3963 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.450870620 0.632995420 0.924072060 C2 C 0.102013810 0.341708160 0.737649780 C3 C 0.196302910 0.853657370 0.789746430 C4 C 0.351171570 0.484562270 0.895521270 C5 C 0.265330500 0.414915160 0.848885560 C6 C 0.174274360 0.990206040 0.823001910 C7 C 0.292115920 0.714906170 0.819027220 C8 C 0.106669540 0.927669560 0.741028140 C9 C 0.192831430 0.414796570 0.787220600 C10 C 0.268784700 0.852072170 0.851400270 C11 C 0.168571130 0.277028520 0.818878920 C12 C 0.207124130 0.485272480 0.772647760 C13 C 0.534013020 0.633176190 0.933653590 C14 C 0.353504220 0.781562530 0.897225300 C15 C 0.317971810 0.634348730 0.810444700 C16 C 0.290854790 0.553305630 0.818102400 C17 C 0.727974250 0.632999830 0.994522580 C18 C 0.363095500 0.552615430 0.879849470 C19 C 0.665483940 0.632720110 0.994464380 C20 C 0.364351410 0.714124050 0.880772170 C21 C 0.722109070 0.634030400 0.932852000 C22 C 0.209480270 0.783780520 0.774364230 C23 C 0.523022520 0.634178830 0.872091060 C24 C 0.461869350 0.633911450 0.871936900 C25 C 0.657265530 0.633729040 0.933421470 C26 C 0.923396440 0.632829610 1.056492910 C27 C 0.101863070 0.995758360 0.762922210 C28 C 0.096077430 0.272893050 0.758741650 C29 C 0.861137610 0.633526700 0.999577640 N1 N 0.255609680 0.920929920 0.866397390 N2 N 0.251039120 0.345481240 0.863080290 N3 N 0.860072250 0.632567630 1.054800030 H1 H 0.506576730 0.632429960 0.971702780 H2 H 0.307567180 0.919661100 0.910541390 H3 H 0.406674390 0.484026250 0.942969870 H4 H 0.303004550 0.345704120 0.907231660 H5 H 0.149936390 0.483236040 0.724750500 H6 H 0.409010790 0.780971200 0.944674940 H7 H 0.262342050 0.634916550 0.762883550 H8 H 0.720943010 0.632162880 1.041899200 H9 H 0.152350040 0.786956950 0.726502070 H10 H 0.471351000 0.634744470 0.825930250 H11 H 0.910475660 0.632047010 1.098459670 H12 H 0.913963910 0.633726060 1.002583090 H13 H 0.031705120 0.217849880 0.724853990 H14 H 0.038398330 1.051423080 0.729681640 H15 H 0.165471090 0.226534960 0.835415200 H16 H 0.171991760 1.040135780 0.840123160 H17 H 1.026614340 0.632445980 1.106497200 O1 O 0.042616290 0.930245090 0.687010570 O2 O 0.662158660 0.634692280 0.880113450 O3 O 0.037920710 0.340415460 0.683607070 #END data_TH1_02264 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,+y,1/2-z 4 1/2-x,1/2-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,-y,1/2+z 8 1/2+x,1/2+y,1/2-z _cell_length_a 24.5329 _cell_length_b 22.9472 _cell_length_c 10.9259 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.224931880 0.723201790 0.591487680 C2 C 0.081483570 0.837683650 0.244802820 C3 C 0.324817040 0.624188720 0.341805420 C4 C 0.180911150 0.818198830 0.510172300 C5 C 0.145713820 0.844438500 0.424316960 C6 C 0.438264100 0.628012700 0.353555760 C7 C 0.237529770 0.655587550 0.419966270 C8 C 0.356683760 0.588916790 0.252835350 C9 C 0.118699550 0.810499840 0.335801870 C10 C 0.351031820 0.658851580 0.430293950 C11 C 0.103324770 0.930799240 0.343749140 C12 C 0.127288040 0.749872080 0.334049920 C13 C 0.188013990 0.676920640 0.648315680 C14 C 0.320405390 0.692116790 0.514221330 C15 C 0.175492550 0.659497770 0.428806930 C16 C 0.161627680 0.724187430 0.417769720 C17 C 0.144398820 0.622873780 0.809035810 C18 C 0.188502870 0.758770790 0.506186150 C19 C 0.180015060 0.667673390 0.771543600 C20 C 0.264362580 0.690210920 0.508377600 C21 C 0.079729550 0.540707420 0.760453480 C22 C 0.267487960 0.623146870 0.338129240 C23 C 0.126388890 0.598587970 0.596740780 C24 C 0.161138030 0.642290850 0.559979830 C25 C 0.117381570 0.588076430 0.722009730 C26 C 0.101172810 0.569312340 0.971436380 C27 C 0.415613560 0.593799150 0.266278720 C28 C 0.076125490 0.900700070 0.256334780 C29 C 0.073948320 0.534308380 0.892533120 N1 N 0.407455030 0.659790230 0.433685280 N2 N 0.137191970 0.904093700 0.425798290 N3 N 0.135459190 0.612424030 0.932249830 H1 H 0.245658530 0.749906730 0.659679040 H2 H 0.426127350 0.684622390 0.497078620 H3 H 0.201565760 0.844783090 0.578108900 H4 H 0.156565750 0.928293650 0.489208840 H5 H 0.105897170 0.724967730 0.264763530 H6 H 0.341033110 0.718723410 0.582160660 H7 H 0.154800530 0.632834060 0.360712180 H8 H 0.200669520 0.694278850 0.839443820 H9 H 0.248541730 0.596024930 0.268927650 H10 H 0.104983170 0.571041060 0.532041490 H11 H 0.154834030 0.637375100 0.994361410 H12 H 0.047106920 0.500571800 0.926387620 H13 H 0.049619050 0.923089850 0.192731070 H14 H 0.441095500 0.569180740 0.204215800 H15 H 0.099851120 0.977615330 0.353738070 H16 H 0.481950310 0.632188950 0.364937400 H17 H 0.097393530 0.565214550 1.069835560 O1 O 0.334585540 0.558433740 0.174983460 O2 O 0.055805790 0.509884540 0.685986010 O3 O 0.057570690 0.808845420 0.166890360 #END data_TH1_02265 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,+y,1/2-z 4 1/2-x,1/2-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,-y,1/2+z 8 1/2+x,1/2+y,1/2-z _cell_length_a 12.9947 _cell_length_b 19.4284 _cell_length_c 37.9253 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.380241650 0.290554500 0.446745370 C2 C 0.640718250 0.463429990 0.533783690 C3 C 0.570529110 0.109024730 0.440488670 C4 C 0.401276400 0.368750480 0.501580680 C5 C 0.467020370 0.410389350 0.522069700 C6 C 0.492165770 -0.021224090 0.455630920 C7 C 0.543865740 0.231661160 0.435411170 C8 C 0.640534830 0.048710100 0.437782240 C9 C 0.570663040 0.419636900 0.512385020 C10 C 0.466888300 0.100982210 0.450453460 C11 C 0.492398620 0.483524820 0.572485630 C12 C 0.607963500 0.386701970 0.481908710 C13 C 0.391992850 0.322756780 0.410219180 C14 C 0.401190670 0.158538730 0.452929300 C15 C 0.571501710 0.306807570 0.428275930 C16 C 0.543910490 0.346041440 0.461880390 C17 C 0.337116800 0.371314870 0.355110510 C18 C 0.439985090 0.337187210 0.471898360 C19 C 0.313022560 0.342207780 0.388152090 C20 C 0.439942040 0.222871020 0.445445330 C21 C 0.466603530 0.411044970 0.310000970 C22 C 0.607873770 0.175425870 0.433007130 C23 C 0.519262350 0.360024050 0.367908340 C24 C 0.495891360 0.331603390 0.400166150 C25 C 0.440256220 0.380408290 0.344779300 C26 C 0.280454080 0.419782960 0.300086300 C27 C 0.592506380 -0.017058040 0.446204010 C28 C 0.592743840 0.494546160 0.564647450 C29 C 0.377925270 0.429934140 0.288553370 N1 N 0.430358110 0.035572950 0.457801030 N2 N 0.430537480 0.442852690 0.552079750 N3 N 0.259529120 0.391417190 0.332292460 H1 H 0.300067490 0.283738840 0.454488680 H2 H 0.356173870 0.029937710 0.464925670 H3 H 0.321412750 0.361946130 0.509284780 H4 H 0.356353910 0.436160700 0.558961090 H5 H 0.688109740 0.394849340 0.475168210 H6 H 0.321325800 0.151774560 0.460641300 H7 H 0.651556870 0.313608670 0.420546060 H8 H 0.233171200 0.335407550 0.395872070 H9 H 0.688013850 0.179887800 0.425407970 H10 H 0.597859770 0.367704260 0.359176810 H11 H 0.185784070 0.384862220 0.339738690 H12 H 0.391977480 0.452494630 0.262930620 H13 H 0.639703320 0.527002550 0.581318980 H14 H 0.639423200 -0.062949280 0.444729720 H15 H 0.455419250 0.506203520 0.595293850 H16 H 0.455149740 -0.069615980 0.461980550 H17 H 0.213622390 0.433487240 0.284527500 O1 O 0.731136890 0.054659230 0.429147110 O2 O 0.556045980 0.419378410 0.300506920 O3 O 0.731324030 0.472114610 0.525784910 #END data_TH1_02266 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 32.2609 _cell_length_b 21.9286 _cell_length_c 13.5387 _cell_angle_alpha 90.0 _cell_angle_beta 59.026 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.266161290 0.606574880 0.326559610 C2 C 0.273271780 0.843575210 0.128291240 C3 C 0.382399090 0.516554260 0.029520160 C4 C 0.270104450 0.724195580 0.337077990 C5 C 0.271798670 0.780962830 0.286210670 C6 C 0.455668250 0.455817370 0.041185080 C7 C 0.308679020 0.575547310 0.123609180 C8 C 0.421333260 0.486512040 -0.076265740 C9 C 0.271500730 0.783975520 0.182731450 C10 C 0.382267900 0.514580720 0.133592150 C11 C 0.275476480 0.890411120 0.290135860 C12 C 0.269489670 0.729460310 0.130513390 C13 C 0.220948830 0.577837970 0.336919220 C14 C 0.345161780 0.543221840 0.233383720 C15 C 0.265574420 0.610898340 0.135264640 C16 C 0.267836300 0.674014580 0.180033710 C17 C 0.144028770 0.527072910 0.429528340 C18 C 0.268153310 0.671629310 0.283968790 C19 C 0.183298250 0.551710110 0.434447060 C20 C 0.308974430 0.573219150 0.227573880 C21 C 0.102022680 0.503268920 0.320379160 C22 C 0.344923520 0.547564820 0.026298460 C23 C 0.182246360 0.556104300 0.228375100 C24 C 0.220604740 0.580170310 0.233014130 C25 C 0.143237570 0.529100840 0.326602830 C26 C 0.067010330 0.476186460 0.523971080 C27 C 0.457933500 0.455999040 -0.061527010 C28 C 0.275295920 0.896497570 0.190803120 C29 C 0.064005310 0.476651440 0.427806280 N1 N 0.419196780 0.484030430 0.136497090 N2 N 0.273791120 0.834687180 0.337385120 N3 N 0.105591520 0.500464420 0.526053490 H1 H 0.266409570 0.604762580 0.406746850 H2 H 0.419030670 0.482675030 0.211055610 H3 H 0.270352590 0.722369800 0.416948140 H4 H 0.274003490 0.832423800 0.411421010 H5 H 0.269317210 0.733326790 0.050903910 H6 H 0.345394300 0.541428680 0.313275210 H7 H 0.265330470 0.612708010 0.055193760 H8 H 0.183558320 0.549908690 0.514303860 H9 H 0.346061850 0.548250530 -0.055123140 H10 H 0.180550900 0.556942470 0.150473750 H11 H 0.106233440 0.499062650 0.599608080 H12 H 0.033002690 0.457068090 0.428898130 H13 H 0.276661470 0.941228520 0.155588280 H14 H 0.487261800 0.433261380 -0.135376130 H15 H 0.276960240 0.929188950 0.337783090 H16 H 0.482519270 0.433395780 0.053783970 H17 H 0.039130030 0.456623320 0.604555760 O1 O 0.422094800 0.487733990 -0.167830080 O2 O 0.100666820 0.504575950 0.231443690 O3 O 0.273059540 0.847156730 0.038072970 #END data_TH1_02267 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,+z 3 1/4-x,1/4+y,1/4+z 4 1/4+x,1/4-y,1/4+z 5 +x,1/2+y,1/2+z 6 -x,1/2-y,1/2+z 7 1/4-x,3/4+y,3/4+z 8 1/4+x,3/4-y,3/4+z 9 1/2+x,+y,1/2+z 10 1/2-x,-y,1/2+z 11 3/4-x,1/4+y,3/4+z 12 3/4+x,1/4-y,3/4+z 13 1/2+x,1/2+y,+z 14 1/2-x,1/2-y,+z 15 3/4-x,3/4+y,1/4+z 16 3/4+x,3/4-y,1/4+z _cell_length_a 47.3193 _cell_length_b 24.3665 _cell_length_c 10.8008 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.540864290 0.460769420 0.280179530 C2 C 0.657718650 0.408349350 0.390797020 C3 C 0.504554850 0.298511230 0.294993700 C4 C 0.585865680 0.478852260 0.410427660 C5 C 0.614256780 0.464927960 0.434596980 C6 C 0.456559730 0.276458120 0.436127600 C7 C 0.539489450 0.363384720 0.223120590 C8 C 0.493180720 0.241622700 0.295771430 C9 C 0.627786390 0.423386410 0.366147480 C10 C 0.491503860 0.340536510 0.363722650 C11 C 0.656821390 0.479372740 0.551820450 C12 C 0.612577330 0.395837940 0.273018440 C13 C 0.541702690 0.473148060 0.141573940 C14 C 0.502469130 0.394338170 0.362289900 C15 C 0.565384000 0.383826590 0.152352710 C16 C 0.584865980 0.409371620 0.249304390 C17 C 0.533514580 0.524405430 -0.044904000 C18 C 0.571529790 0.451172400 0.318716150 C19 C 0.531012300 0.519261610 0.084662810 C20 C 0.526179310 0.405210360 0.292550910 C21 C 0.549492600 0.488064250 -0.251893260 C22 C 0.528756870 0.310897960 0.224625510 C23 C 0.557446670 0.436451480 -0.054387090 C24 C 0.555022180 0.431359850 0.072061110 C25 C 0.546730570 0.483093090 -0.115208770 C26 C 0.525090600 0.576417380 -0.230504960 C27 C 0.468083090 0.234201680 0.372182990 C28 C 0.671065310 0.439871390 0.489452060 C29 C 0.537546030 0.538229590 -0.303481970 N1 N 0.467689950 0.328221990 0.432887890 N2 N 0.629275800 0.491957910 0.526207520 N3 N 0.522986350 0.570256680 -0.105014790 H1 H 0.530585400 0.493021820 0.333768080 H2 H 0.458385400 0.358355650 0.481993860 H3 H 0.575618870 0.510974280 0.463786690 H4 H 0.619552550 0.521666080 0.575075310 H5 H 0.623593480 0.364059480 0.221991460 H6 H 0.492237660 0.426477060 0.415653940 H7 H 0.575646770 0.351619960 0.098852300 H8 H 0.520773300 0.551378190 0.138067270 H9 H 0.538308570 0.277640500 0.172737630 H10 H 0.567499610 0.405381650 -0.111131660 H11 H 0.513537730 0.599766130 -0.054526880 H12 H 0.538880290 0.544293080 -0.402507670 H13 H 0.692852450 0.430866920 0.511895400 H14 H 0.458782270 0.193704340 0.376646070 H15 H 0.666382990 0.503217730 0.625366220 H16 H 0.437921700 0.271734200 0.493368410 H17 H 0.516099240 0.613932550 -0.267150260 O1 O 0.504260680 0.204414580 0.236497290 O2 O 0.560935630 0.452486490 -0.314824970 O3 O 0.669885180 0.372239490 0.332159020 #END data_TH1_02268 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,1/2+z 3 1/2-x,1/2+y,1/2+z 4 1/2+x,1/2-y,+z _cell_length_a 35.0068 _cell_length_b 10.0661 _cell_length_c 10.6041 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.892102350 0.131393860 0.632484020 C2 C 0.745241500 0.331216320 0.800036820 C3 C 0.947545870 0.078976850 0.992365090 C4 C 0.818253970 0.117105950 0.626703780 C5 C 0.783107010 0.168474450 0.669598290 C6 C 0.983258540 -0.159253620 1.056087160 C7 C 0.912015720 0.209501790 0.841459550 C8 C 0.966102610 0.067909200 1.118068440 C9 C 0.782132860 0.276195410 0.754160800 C10 C 0.947877230 -0.027980570 0.906880860 C11 C 0.714440600 0.161192430 0.669037230 C12 C 0.816778990 0.332144570 0.795493870 C13 C 0.911367010 0.255534570 0.579360360 C14 C 0.930194840 -0.016373420 0.787922330 C15 C 0.891082580 0.330549670 0.788784420 C16 C 0.851109120 0.282135430 0.753732900 C17 C 0.944661490 0.389353400 0.427487150 C18 C 0.851685920 0.173932350 0.668809680 C19 C 0.928009460 0.267170620 0.462214870 C20 C 0.912557150 0.101337700 0.756490080 C21 C 0.961783960 0.627257220 0.475536910 C22 C 0.929290130 0.197995120 0.957521640 C23 C 0.927088380 0.482962330 0.630174770 C24 C 0.910823880 0.363784950 0.664232560 C25 C 0.944313890 0.497926310 0.511114690 C26 C 0.978018910 0.521572310 0.274013250 C27 C 0.983972760 -0.060287480 1.142590720 C28 C 0.711502360 0.264508220 0.750286990 C29 C 0.978657640 0.629770420 0.349911200 N1 N 0.965864090 -0.144984090 0.941437220 N2 N 0.748965690 0.113599650 0.629110020 N3 N 0.961637320 0.404369460 0.310387550 H1 H 0.892529740 0.047904600 0.566968080 H2 H 0.966067050 -0.221387190 0.880123080 H3 H 0.818692560 0.033942840 0.561447970 H4 H 0.749730230 0.036523550 0.568608580 H5 H 0.815058240 0.414957280 0.860592490 H6 H 0.930613310 -0.099508890 0.722633180 H7 H 0.890655680 0.413905750 0.854209220 H8 H 0.928432560 0.183986900 0.396981610 H9 H 0.929536990 0.278476520 1.025436970 H10 H 0.927294570 0.568407910 0.692387630 H11 H 0.961853700 0.326550820 0.250699580 H12 H 0.991843780 0.721096960 0.318414290 H13 H 0.683764190 0.299878580 0.780124340 H14 H 0.997967500 -0.074645650 1.232493090 H15 H 0.689702810 0.110413040 0.631072910 H16 H 0.996375790 -0.255145120 1.072612580 H17 H 0.990404560 0.521555680 0.180406730 O1 O 0.966113610 0.160018860 1.193925070 O2 O 0.961782650 0.723075540 0.547134120 O3 O 0.743792920 0.425057800 0.873801060 #END data_TH1_02269 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 10.4271 _cell_length_b 21.1155 _cell_length_c 14.8393 _cell_angle_alpha 90.0 _cell_angle_beta 52.7335 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.410474440 0.333232850 0.215199190 C2 C 0.312512200 0.062978640 0.213823090 C3 C 0.641417540 0.375587940 -0.136435370 C4 C 0.218643060 0.236554830 0.302183600 C5 C 0.199609920 0.170663560 0.299133890 C6 C 0.533035200 0.473723080 -0.200382820 C7 C 0.615339130 0.314851070 0.011816100 C8 C 0.726828580 0.387529000 -0.259215690 C9 C 0.331125080 0.132515490 0.217856290 C10 C 0.508695550 0.412791610 -0.053783930 C11 C 0.028739570 0.078704740 0.375342420 C12 C 0.482294850 0.161045440 0.139435500 C13 C 0.549238140 0.336373390 0.223660390 C14 C 0.428622620 0.401051930 0.062409290 C15 C 0.655470160 0.263776450 0.064112840 C16 C 0.501094080 0.225347950 0.142282290 C17 C 0.690106620 0.368969650 0.297256060 C18 C 0.368038530 0.263115800 0.224347170 C19 C 0.551875630 0.371277640 0.300911750 C20 C 0.482216220 0.352567110 0.093953230 C21 C 0.969948970 0.328783890 0.211293240 C22 C 0.693348300 0.326379670 -0.101551480 C23 C 0.817205180 0.296449170 0.138157800 C24 C 0.682396880 0.298646670 0.141595410 C25 C 0.823521410 0.331591310 0.215968420 C26 C 0.828996780 0.402242810 0.372290750 C27 C 0.661301330 0.439746180 -0.284089580 C28 C 0.150151900 0.039361050 0.299454390 C29 C 0.961265230 0.367290660 0.296354870 N1 N 0.457863300 0.461182980 -0.088371150 N2 N 0.050980710 0.142455730 0.376181650 N3 N 0.696675110 0.403507480 0.373713750 H1 H 0.307771230 0.362348930 0.278530760 H2 H 0.362873110 0.487744630 -0.029087280 H3 H 0.116373510 0.265574240 0.365250280 H4 H -0.042957550 0.169842940 0.434259800 H5 H 0.581116270 0.130379500 0.077937880 H6 H 0.326316890 0.430041410 0.125522250 H7 H 0.758014550 0.234704840 0.000871450 H8 H 0.449559280 0.400277960 0.363979080 H9 H 0.795867350 0.298603720 -0.167251310 H10 H 0.921876300 0.268148660 0.076636280 H11 H 0.601075680 0.430221180 0.431804120 H12 H 1.064091070 0.367283950 0.297391000 H13 H 0.128724950 -0.010879230 0.300963630 H14 H 0.718172830 0.450829150 -0.371942680 H15 H -0.092634220 0.062029390 0.439573190 H16 H 0.482682680 0.512673060 -0.217215220 H17 H 0.820337200 0.431135270 0.436095580 O1 O 0.842747870 0.355608360 -0.332566280 O2 O 1.087519460 0.296495920 0.141043830 O3 O 0.425689590 0.028913950 0.143591840 #END data_TH1_02270 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,-z _cell_length_a 20.1291 _cell_length_b 13.7727 _cell_length_c 13.1492 _cell_angle_alpha 90.0 _cell_angle_beta 128.1428 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.491613240 0.893601440 0.643038640 C2 C 0.614888080 1.218057910 0.998355420 C3 C 0.255030900 0.840532180 0.572357000 C4 C 0.552270070 1.068128070 0.707106880 C5 C 0.581807340 1.145428280 0.795684680 C6 C 0.103880720 0.825253800 0.321890430 C7 C 0.406038890 0.865583940 0.714813190 C8 C 0.175841970 0.822158700 0.555184060 C9 C 0.583866110 1.137032700 0.904281320 C10 C 0.254247050 0.850081330 0.465048000 C11 C 0.638228600 1.307131720 0.861262220 C12 C 0.555985460 1.050270180 0.923396950 C13 C 0.547232920 0.809747410 0.731668000 C14 C 0.329721970 0.867482130 0.482470220 C15 C 0.494767770 0.876251320 0.842986440 C16 C 0.527133410 0.974751260 0.837043700 C17 C 0.640885940 0.673405360 0.804557480 C18 C 0.525401800 0.984124010 0.728385980 C19 C 0.592411210 0.747446820 0.713139610 C20 C 0.404374190 0.875021650 0.606223980 C21 C 0.694059720 0.585380990 1.010233310 C22 C 0.332313060 0.848597610 0.697623830 C23 C 0.596327590 0.727971560 0.929456220 C24 C 0.548977560 0.800275850 0.840328670 C25 C 0.643170180 0.663180940 0.913184620 C26 C 0.734628740 0.537013970 0.875748530 C27 C 0.100250440 0.815349420 0.420846510 C28 C 0.641854550 1.303776600 0.967543360 C29 C 0.739555540 0.523211310 0.982219510 N1 N 0.178096450 0.842112450 0.341889650 N2 N 0.609266310 1.230907900 0.777110270 N3 N 0.687041530 0.609531400 0.788792680 H1 H 0.490287310 0.900876490 0.559218250 H2 H 0.177682940 0.848968130 0.265245970 H3 H 0.550936310 1.075345440 0.623600790 H4 H 0.607733210 1.236758460 0.699336930 H5 H 0.558360160 1.046097230 1.007915550 H6 H 0.328431650 0.874733960 0.399007440 H7 H 0.496085470 0.868990670 0.926674660 H8 H 0.591072300 0.754709210 0.629633140 H9 H 0.330789660 0.840891290 0.778205930 H10 H 0.599405360 0.718169320 1.014079330 H11 H 0.685314370 0.616980500 0.710994790 H12 H 0.777756310 0.465164150 1.049218160 H13 H 0.665086510 1.365301920 1.032291050 H14 H 0.040545200 0.802056440 0.401874490 H15 H 0.657989080 1.370162710 0.836802630 H16 H 0.048406100 0.820420790 0.221487020 H17 H 0.767971210 0.491576220 0.853333670 O1 O 0.175210650 0.813640650 0.647508020 O2 O 0.696849990 0.575255120 1.105557300 O3 O 0.617150700 1.212159830 1.093601470 #END data_TH1_02271 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,1/2+y,1/2-z 4 1/2-x,-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,1/2-y,1/2+z 8 1/2+x,+y,1/2-z _cell_length_a 13.0675 _cell_length_b 27.3834 _cell_length_c 26.0142 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.890145530 0.435230170 0.848562500 C2 C 1.055358980 0.273377990 0.731147570 C3 C 1.010661690 0.555843420 0.760732140 C4 C 0.860805060 0.353370780 0.800921900 C5 C 0.903823460 0.314652640 0.772465430 C6 C 0.884967380 0.631564220 0.726934100 C7 C 1.029834650 0.479488570 0.806209090 C8 C 1.057409610 0.596264130 0.730637120 C9 C 1.009130180 0.314015100 0.761121890 C10 C 0.905348680 0.555542080 0.772075480 C11 C 0.882463360 0.238577340 0.727538040 C12 C 1.071128230 0.352620800 0.778584160 C13 C 0.956732070 0.435211970 0.896829100 C14 C 0.861838560 0.517028740 0.800650400 C15 C 1.085007200 0.434919510 0.828103820 C16 C 1.029274420 0.390440790 0.806360670 C17 C 0.994029440 0.435327610 0.987218060 C18 C 0.923408250 0.390634460 0.817491880 C19 C 0.922090130 0.435352460 0.946821370 C20 C 0.923967890 0.479631570 0.817338390 C21 C 1.176263190 0.435131580 1.018986560 C22 C 1.072168850 0.517109590 0.778316640 C23 C 1.132719720 0.435016660 0.925219310 C24 C 1.062617670 0.435043250 0.885743050 C25 C 1.099684460 0.435159220 0.976705420 C26 C 1.029637760 0.435456390 1.077917100 C27 C 0.985585360 0.634071120 0.714717880 C28 C 0.983046470 0.235745910 0.715327740 C29 C 1.132216130 0.435298990 1.070457560 N1 N 0.845012060 0.593709520 0.754717300 N2 N 0.842998130 0.276616280 0.755219270 N3 N 0.961745860 0.435472710 1.037923560 H1 H 0.808459470 0.435361400 0.857136590 H2 H 0.769676640 0.593419850 0.762878750 H3 H 0.779442790 0.353516510 0.809469390 H4 H 0.767667200 0.277148600 0.763377590 H5 H 1.151890130 0.351056830 0.769212180 H6 H 0.780476830 0.517144000 0.809199890 H7 H 1.166568220 0.434790240 0.819539010 H8 H 0.840719320 0.435486470 0.955348560 H9 H 1.152952130 0.518418140 0.768947630 H10 H 1.214557250 0.434892530 0.918407880 H11 H 0.886110290 0.435593630 1.045356850 H12 H 1.183970310 0.435294960 1.102902190 H13 H 1.011948800 0.205173980 0.693370320 H14 H 1.014880360 0.664503310 0.692677020 H15 H 0.827604510 0.210974340 0.716131360 H16 H 0.830464140 0.659298140 0.715449130 H17 H 0.995509010 0.435581230 1.115861770 O1 O 1.149059700 0.597183560 0.720340430 O2 O 1.268705500 0.435001020 1.010611930 O3 O 1.146993690 0.272165890 0.720849980 #END data_TH1_02272 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 +z,+x,+y 3 +y,+z,+x 4 -x,-y,-z 5 -z,-x,-y 6 -y,-z,-x _cell_length_a 20.4109 _cell_length_b 20.4109 _cell_length_c 20.4109 _cell_angle_alpha 116.1407 _cell_angle_beta 116.1407 _cell_angle_gamma 116.1407 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.395683790 0.233507340 0.651388210 C2 C 0.639195540 0.194790930 0.882223380 C3 C 0.184372490 -0.062625740 0.295746160 C4 C 0.456727750 0.223091950 0.784162530 C5 C 0.516898650 0.213536460 0.838881620 C6 C -0.058637440 -0.231382800 0.101450240 C7 C 0.370456550 0.116697300 0.507143370 C8 C 0.117056400 -0.162382450 0.175659130 C9 C 0.575444060 0.204898060 0.824940700 C10 C 0.127343260 -0.052952210 0.311739900 C11 C 0.576837290 0.203299010 0.961397440 C12 C 0.573157200 0.205908560 0.755491030 C13 C 0.492657650 0.340433110 0.696821070 C14 C 0.192058600 0.042028410 0.426021140 C15 C 0.503190800 0.217645200 0.624219850 C16 C 0.514471060 0.215223760 0.702015110 C17 C 0.615998210 0.529103870 0.784947920 C18 C 0.456041110 0.223847010 0.716737060 C19 C 0.524059560 0.437486690 0.747527270 C20 C 0.312106180 0.125372530 0.521974250 C21 C 0.772005140 0.617744140 0.809913780 C22 C 0.307151510 0.023936950 0.395536690 C23 C 0.640825480 0.421383110 0.718669370 C24 C 0.551109430 0.331876720 0.682088670 C25 C 0.674922930 0.521683840 0.770793470 C26 C 0.738535050 0.718170700 0.873419310 C27 C -0.009250900 -0.245879650 0.079947890 C28 C 0.634853040 0.194702120 0.951574380 C29 C 0.798735690 0.716549880 0.862393410 N1 N 0.006505940 -0.138276410 0.213367500 N2 N 0.519278080 0.212490310 0.907255970 N3 N 0.649737620 0.627911460 0.836261810 H1 H 0.350612760 0.240151140 0.662772810 H2 H -0.034118380 -0.131179020 0.225017350 H3 H 0.411819160 0.229707920 0.795476510 H4 H 0.477322040 0.218674620 0.917105310 H5 H 0.619063270 0.199101980 0.746481830 H6 H 0.147201900 0.048682110 0.437403700 H7 H 0.548185760 0.211001780 0.612845020 H8 H 0.479142120 0.444073170 0.758847070 H9 H 0.348422740 0.013968520 0.380249010 H10 H 0.687911590 0.418338050 0.709014940 H11 H 0.607453420 0.633034760 0.846301930 H12 H 0.868551480 0.789328650 0.892645400 H13 H 0.679560960 0.187537780 0.995484750 H14 H -0.063175040 -0.320499000 -0.009622930 H15 H 0.572660620 0.203397740 1.012532140 H16 H -0.152286620 -0.292478000 0.031501370 H17 H 0.757138590 0.790792980 0.912168370 O1 O 0.165158100 -0.172391160 0.159881140 O2 O 0.824433550 0.612908950 0.798310930 O3 O 0.690738280 0.187131190 0.871105630 #END data_TH1_02273 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,+z 3 1/4-x,1/4+y,1/4+z 4 1/4+x,1/4-y,1/4+z 5 +x,1/2+y,1/2+z 6 -x,1/2-y,1/2+z 7 1/4-x,3/4+y,3/4+z 8 1/4+x,3/4-y,3/4+z 9 1/2+x,+y,1/2+z 10 1/2-x,-y,1/2+z 11 3/4-x,1/4+y,3/4+z 12 3/4+x,1/4-y,3/4+z 13 1/2+x,1/2+y,+z 14 1/2-x,1/2-y,+z 15 3/4-x,3/4+y,1/4+z 16 3/4+x,3/4-y,1/4+z _cell_length_a 21.9247 _cell_length_b 42.4556 _cell_length_c 12.9495 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.731259550 0.826750200 0.768862110 C2 C 0.978834720 0.788131200 0.674843480 C3 C 0.737306350 0.922792600 0.660607560 C4 C 0.804921700 0.786710280 0.683929940 C5 C 0.865745470 0.778107680 0.662588000 C6 C 0.648949190 0.946451980 0.526662990 C7 C 0.777173420 0.879363240 0.760412130 C8 C 0.742236380 0.956134050 0.626435690 C9 C 0.914506480 0.796965000 0.696878060 C10 C 0.689234050 0.903446980 0.626455190 C11 C 0.936920500 0.741975870 0.585546350 C12 C 0.901755950 0.824595770 0.752886050 C13 C 0.732499730 0.830369120 0.886214500 C14 C 0.685003930 0.871865130 0.659368920 C15 C 0.820567120 0.862013660 0.833100360 C16 C 0.842420560 0.833029450 0.773783750 C17 C 0.699609400 0.822742930 1.061322220 C18 C 0.793873850 0.813881650 0.738908100 C19 C 0.692053950 0.817033320 0.954824260 C20 C 0.728664770 0.860189320 0.725540520 C21 C 0.756150310 0.847961780 1.209276030 C22 C 0.781227310 0.910182420 0.728210550 C23 C 0.788317430 0.855071680 1.025144860 C24 C 0.781012020 0.849526180 0.921174270 C25 C 0.747725690 0.841774000 1.097154300 C26 C 0.665867120 0.814796150 1.236100750 C27 C 0.693973630 0.966298310 0.556578550 C28 C 0.985857620 0.759044810 0.616257400 C29 C 0.711125560 0.832854790 1.275631820 N1 N 0.646080510 0.915922420 0.559926030 N2 N 0.878433650 0.750933580 0.607466460 N3 N 0.659730380 0.809690860 1.132367290 H1 H 0.693822210 0.811968610 0.741929450 H2 H 0.611721810 0.902037900 0.535587540 H3 H 0.767617800 0.771993940 0.657114560 H4 H 0.843473300 0.737476910 0.583001210 H5 H 0.940298620 0.838603010 0.778184490 H6 H 0.647721630 0.857132770 0.632561830 H7 H 0.857947890 0.876774140 0.859984880 H8 H 0.654766000 0.802312590 0.927971240 H9 H 0.817662400 0.925683640 0.753092920 H10 H 0.824878520 0.869611660 1.055197430 H11 H 0.625333820 0.796081420 1.106556420 H12 H 0.714762580 0.836450650 1.358086830 H13 H 1.031579270 0.751334450 0.597702830 H14 H 0.694989100 0.990328230 0.528903250 H15 H 0.941237430 0.720309680 0.541985590 H16 H 0.612714220 0.953577760 0.474824000 H17 H 0.632008050 0.803385400 1.284172080 O1 O 0.783812840 0.973376130 0.655324560 O2 O 0.797801800 0.864495310 1.242046310 O3 O 1.021974600 0.804264560 0.704043620 #END data_TH1_02274 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 +z,+x,+y 3 +y,+z,+x 4 -x,-y,-z 5 -z,-x,-y 6 -y,-z,-x _cell_length_a 22.0523 _cell_length_b 22.0523 _cell_length_c 22.0523 _cell_angle_alpha 117.1775 _cell_angle_beta 117.1775 _cell_angle_gamma 117.1775 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.067239240 0.784024570 0.222530040 C2 C 0.037233790 0.544194450 -0.081015530 C3 C 0.180210800 1.046939440 0.280248420 C4 C -0.059259030 0.579730750 0.021534290 C5 C -0.062994460 0.524925820 -0.049618390 C6 C 0.052988960 1.064227020 0.232534340 C7 C 0.202632530 0.950556940 0.283501050 C8 C 0.224342290 1.139724930 0.302267040 C9 C 0.040086460 0.600920010 -0.006798200 C10 C 0.076583820 0.969212300 0.236310560 C11 C -0.174768240 0.339385350 -0.233997720 C12 C 0.147236400 0.732673940 0.108251800 C13 C 0.187943050 0.867866530 0.350206080 C14 C 0.035559570 0.881568350 0.215778110 C15 C 0.259011460 0.926581400 0.303756340 C16 C 0.151047030 0.786328500 0.177819480 C17 C 0.318823910 0.955150450 0.536310450 C18 C 0.046889800 0.708935040 0.133748990 C19 C 0.200141140 0.872013440 0.419601720 C20 C 0.098443660 0.873068550 0.239366650 C21 C 0.548999620 1.120853020 0.704331810 C22 C 0.242543760 1.036048780 0.303492580 C23 C 0.407942180 1.026429850 0.508325810 C24 C 0.292180810 0.945350030 0.394399530 C25 C 0.423382590 1.032812740 0.581399830 C26 C 0.448180900 1.041301910 0.721962910 C27 C 0.151894900 1.141700240 0.274654980 C28 C -0.078959380 0.407010180 -0.198219090 C29 C 0.552438630 1.118452170 0.770708610 N1 N 0.015427100 0.980141380 0.213515620 N2 N -0.168323910 0.395295660 -0.162889310 N3 N 0.334306260 0.961646100 0.608434730 H1 H -0.013153370 0.724265150 0.188477150 H2 H -0.058697870 0.924432840 0.182081790 H3 H -0.139316960 0.520240550 -0.012352430 H4 H -0.241975180 0.341101440 -0.193351130 H5 H 0.225003290 0.788551560 0.138601850 H6 H -0.044513270 0.822023750 0.181859170 H7 H 0.339278170 0.986250140 0.337752220 H8 H 0.120046930 0.812481960 0.385659230 H9 H 0.321986150 1.097231700 0.337267910 H10 H 0.490262260 1.087439050 0.545663280 H11 H 0.259363540 0.905991970 0.575989940 H12 H 0.641203070 1.180428150 0.860797320 H13 H -0.086918160 0.360003120 -0.256558270 H14 H 0.179305920 1.207221450 0.288757520 H15 H -0.261780030 0.237429860 -0.320716060 H16 H -0.001942030 1.064344000 0.211522940 H17 H 0.448911140 1.038207410 0.769889790 O1 O 0.314478490 1.208308560 0.340516350 O2 O 0.641313650 1.189355100 0.745289690 O3 O 0.126128510 0.608842490 -0.045305280 #END data_TH1_02275 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 14.338 _cell_length_b 20.601 _cell_length_c 21.5459 _cell_angle_alpha 90.0 _cell_angle_beta 35.127 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.071433380 0.810072750 0.573355590 C2 C 0.640371350 0.911855310 0.388295780 C3 C 0.262764270 0.627620120 0.403751240 C4 C 0.201586350 0.860208980 0.600841360 C5 C 0.342576530 0.884595330 0.552820420 C6 C 0.101083630 0.510972960 0.513344370 C7 C 0.275258610 0.744115780 0.408674670 C8 C 0.335760380 0.566551590 0.340091870 C9 C 0.490896770 0.886244100 0.439851760 C10 C 0.115332420 0.626974140 0.516859880 C11 C 0.471849610 0.931231070 0.572016830 C12 C 0.496735190 0.863174890 0.375239040 C13 C 0.063121610 0.851178180 0.518953660 C14 C 0.047207700 0.685178620 0.576410920 C15 C 0.344083610 0.812582950 0.364356390 C16 C 0.359252870 0.839354400 0.421966490 C17 C -0.057905040 0.920320270 0.507986240 C18 C 0.211071520 0.837975860 0.535514890 C19 C -0.070490830 0.884483140 0.570381560 C20 C 0.127128350 0.742789960 0.522230300 C21 C 0.103583890 0.959728180 0.328203360 C22 C 0.341565210 0.687260020 0.350684280 C23 C 0.223282190 0.887570350 0.344628230 C24 C 0.211219730 0.852564710 0.405395430 C25 C 0.088862730 0.922104820 0.394844540 C26 C -0.181548510 0.989526350 0.498869810 C27 C 0.242355550 0.508211960 0.404537940 C28 C 0.618161170 0.934177110 0.464007610 C29 C -0.044101040 0.993257920 0.389868420 N1 N 0.038067000 0.568207650 0.568859280 N2 N 0.337211590 0.907316790 0.616198660 N3 N -0.189988750 0.954348170 0.557179560 H1 H -0.042858600 0.809017780 0.660967290 H2 H -0.067413590 0.567859090 0.649796290 H3 H 0.087719520 0.859147550 0.688105920 H4 H 0.230957990 0.906087760 0.697013170 H5 H 0.612744380 0.865097510 0.288546720 H6 H -0.066633050 0.684151260 0.663679870 H7 H 0.458206010 0.813631620 0.276877360 H8 H -0.184319490 0.883418690 0.657650390 H9 H 0.454854470 0.686116460 0.263562160 H10 H 0.334515470 0.889917890 0.257401120 H11 H -0.294886540 0.953002780 0.638146090 H12 H -0.041266910 1.021494440 0.346020760 H13 H 0.722444470 0.953361450 0.431517750 H14 H 0.289070000 0.462166690 0.362939290 H15 H 0.453006270 0.947588260 0.629503300 H16 H 0.030023580 0.468158320 0.562568020 H17 H -0.292420700 1.014097570 0.546053420 O1 O 0.464217870 0.566101080 0.241433110 O2 O 0.230470760 0.961872740 0.229461960 O3 O 0.770845350 0.913681050 0.289955830 #END data_TH1_02276 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,+y,1/2-z 4 1/2-x,1/2-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,-y,1/2+z 8 1/2+x,1/2+y,1/2-z _cell_length_a 22.625 _cell_length_b 14.777 _cell_length_c 20.35 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.337940450 0.630902730 0.498473600 C2 C 0.086456610 0.652524090 0.551346020 C3 C 0.359185310 0.868525160 0.377619550 C4 C 0.252087690 0.630345660 0.582654060 C5 C 0.190645250 0.635881250 0.593524810 C6 C 0.446454010 0.996602130 0.404076850 C7 C 0.310680700 0.728111040 0.405612020 C8 C 0.363976780 0.948804880 0.333882310 C9 C 0.151336690 0.646611510 0.540486400 C10 C 0.397686160 0.856935980 0.431290930 C11 C 0.108676000 0.636023680 0.668762710 C12 C 0.174193340 0.651770230 0.476282420 C13 C 0.341861510 0.553418920 0.448969830 C14 C 0.392746750 0.780538290 0.472437250 C15 C 0.266225210 0.650742410 0.399596940 C16 C 0.234148160 0.646383860 0.465579750 C17 C 0.376671130 0.413432040 0.403205330 C18 C 0.273140040 0.635603200 0.519277050 C19 C 0.378467940 0.479214530 0.453355730 C20 C 0.349628100 0.717286940 0.459344150 C21 C 0.335800970 0.354377940 0.296249840 C22 C 0.315568670 0.802717050 0.365503560 C23 C 0.301212360 0.499877930 0.346332990 C24 C 0.302908230 0.564152390 0.395232550 C25 C 0.338084480 0.423303720 0.349429450 C26 C 0.412179490 0.273080140 0.358253270 C27 C 0.410875700 1.011810470 0.351700950 C28 C 0.068508420 0.646337470 0.619983410 C29 C 0.376131110 0.278476980 0.305260870 N1 N 0.440564420 0.921813360 0.443092560 N2 N 0.168023600 0.630847100 0.656654610 N3 N 0.412909810 0.338008810 0.406116680 H1 H 0.368003230 0.622590230 0.539922690 H2 H 0.468066130 0.913383460 0.481522610 H3 H 0.282048040 0.622068570 0.623926650 H4 H 0.196231110 0.623174280 0.694531960 H5 H 0.142774820 0.660041560 0.436517540 H6 H 0.422681680 0.772230220 0.513729440 H7 H 0.236208000 0.659049680 0.358211220 H8 H 0.408410430 0.470958160 0.494646570 H9 H 0.286621920 0.813612550 0.323800230 H10 H 0.272012710 0.505497830 0.304298180 H11 H 0.440485850 0.331083360 0.444639320 H12 H 0.376585980 0.226001580 0.268214170 H13 H 0.021840280 0.650215690 0.631148170 H14 H 0.416645550 1.071646030 0.321772950 H15 H 0.096180820 0.631288570 0.720030610 H16 H 0.481524220 1.042630010 0.418070490 H17 H 0.442430610 0.217221330 0.365787180 O1 O 0.330819530 0.960140900 0.286853800 O2 O 0.302476650 0.361773720 0.248954370 O3 O 0.051465680 0.661910810 0.505755310 #END data_TH1_02277 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,+z 3 1/4-x,1/4+y,1/4+z 4 1/4+x,1/4-y,1/4+z 5 +x,1/2+y,1/2+z 6 -x,1/2-y,1/2+z 7 1/4-x,3/4+y,3/4+z 8 1/4+x,3/4-y,3/4+z 9 1/2+x,+y,1/2+z 10 1/2-x,-y,1/2+z 11 3/4-x,1/4+y,3/4+z 12 3/4+x,1/4-y,3/4+z 13 1/2+x,1/2+y,+z 14 1/2-x,1/2-y,+z 15 3/4-x,3/4+y,1/4+z 16 3/4+x,3/4-y,1/4+z _cell_length_a 39.1774 _cell_length_b 29.8376 _cell_length_c 10.0712 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.730042900 0.497590740 0.289407560 C2 C 0.711425400 0.645290510 -0.077846010 C3 C 0.720584090 0.386347120 0.018308690 C4 C 0.751270360 0.573225100 0.194006880 C5 C 0.745869140 0.608528870 0.103343680 C6 C 0.769184690 0.318169920 0.010164580 C7 C 0.700715710 0.455982820 0.113083340 C8 C 0.715687780 0.349013870 -0.077630980 C9 C 0.717388310 0.608245950 0.018162620 C10 C 0.749053110 0.387491540 0.103485410 C11 C 0.764004330 0.678770390 0.009867010 C12 C 0.694304110 0.572178120 0.024625490 C13 C 0.696221470 0.496749630 0.364853510 C14 C 0.753436200 0.423054540 0.194089360 C15 C 0.677202460 0.496266880 0.133033590 C16 C 0.699535520 0.537691930 0.113046310 C17 C 0.659202360 0.495809870 0.554876340 C18 C 0.728238870 0.538388240 0.198040590 C19 C 0.692390130 0.496648340 0.500770500 C20 C 0.729419050 0.456725620 0.198073120 C21 C 0.595264030 0.494201370 0.527356750 C22 C 0.696478870 0.421245140 0.024719840 C23 C 0.635127800 0.495214510 0.332937390 C24 C 0.667499760 0.496030010 0.279953900 C25 C 0.630386460 0.495088800 0.471442680 C26 C 0.622603540 0.494871280 0.746564250 C27 C 0.742410760 0.315048190 -0.074412650 C28 C 0.737160940 0.680547070 -0.074719100 C29 C 0.593843040 0.494150300 0.671967180 N1 N 0.772732990 0.353101590 0.096944980 N2 N 0.768546910 0.644062730 0.096735430 N3 N 0.654457470 0.495679540 0.691141870 H1 H 0.752194280 0.498144790 0.354954440 H2 H 0.793083730 0.353987980 0.157985010 H3 H 0.773332040 0.573763130 0.259311320 H4 H 0.788909260 0.644194900 0.157772180 H5 H 0.672637670 0.572951280 -0.042278360 H6 H 0.775496700 0.423620520 0.259397890 H7 H 0.655086130 0.495712100 0.067578070 H8 H 0.714460000 0.497197320 0.566032270 H9 H 0.674847250 0.419382450 -0.042166330 H10 H 0.612427990 0.494642780 0.271417260 H11 H 0.675112360 0.496195910 0.750654170 H12 H 0.569002340 0.493515530 0.718781350 H13 H 0.734275180 0.708464930 -0.142288790 H14 H 0.740325030 0.286989260 -0.141914310 H15 H 0.783372390 0.704645930 0.013633950 H16 H 0.789279370 0.293268850 0.013987450 H17 H 0.622054950 0.494846980 0.854095750 O1 O 0.691043120 0.347417300 -0.152743220 O2 O 0.569817030 0.493550490 0.456277390 O3 O 0.686754370 0.645649860 -0.152968590 #END data_TH1_02278 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,1/2+z 3 1/2-x,1/2+y,1/2+z 4 1/2+x,1/2-y,+z _cell_length_a 34.9119 _cell_length_b 10.6085 _cell_length_c 9.315 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.609531860 0.223913380 0.779790460 C2 C 0.573054190 0.057391760 0.202758170 C3 C 0.550399420 0.580944460 0.783729050 C4 C 0.583647690 0.050119340 0.610329210 C5 C 0.575148440 0.013059270 0.468496880 C6 C 0.500286810 0.645231880 1.004895920 C7 C 0.593987990 0.430716850 0.677541630 C8 C 0.531001950 0.705640560 0.778155980 C9 C 0.581900490 0.095434350 0.352783820 C10 C 0.543768460 0.496684660 0.897767560 C11 C 0.551455960 -0.143757790 0.304564610 C12 C 0.597282200 0.215606210 0.380502160 C13 C 0.651586620 0.262117680 0.767182770 C14 C 0.562323590 0.378689390 0.901967070 C15 C 0.622275790 0.377941470 0.567802280 C16 C 0.605593570 0.251939500 0.518860960 C17 C 0.718363020 0.267024380 0.828762410 C18 C 0.598677760 0.168303310 0.634093860 C19 C 0.680945840 0.222653670 0.855081920 C20 C 0.587077400 0.346979250 0.792682380 C21 C 0.765007310 0.397806310 0.685650550 C22 C 0.575853750 0.545844350 0.673624560 C23 C 0.695070490 0.389010150 0.626492970 C24 C 0.658532650 0.345806770 0.652024410 C25 C 0.725668780 0.350385970 0.714447920 C26 C 0.785118200 0.270581780 0.892341550 C27 C 0.505392780 0.730542900 0.898424520 C28 C 0.557255330 -0.069164460 0.188578280 C29 C 0.794085150 0.350802050 0.784333300 N1 N 0.518702430 0.531487310 1.005965310 N2 N 0.560000660 -0.105131520 0.440891530 N3 N 0.748531120 0.229187310 0.915148510 H1 H 0.604187960 0.159347350 0.868655390 H2 H 0.514000700 0.471051450 1.087460600 H3 H 0.578328090 -0.014162630 0.698876760 H4 H 0.555190560 -0.163917200 0.523850370 H5 H 0.602141390 0.276806440 0.289109070 H6 H 0.557009360 0.314346290 0.990461700 H7 H 0.627608650 0.442413190 0.479072370 H8 H 0.675612710 0.158347030 0.943594830 H9 H 0.580344380 0.612812020 0.587355470 H10 H 0.701637140 0.453240520 0.539397140 H11 H 0.743238000 0.169536160 0.996883980 H12 H 0.823310380 0.381856640 0.769076460 H13 H 0.550200500 -0.102441770 0.082061500 H14 H 0.490402450 0.819742310 0.900628810 H15 H 0.539753280 -0.238030720 0.296142940 H16 H 0.481383970 0.662058020 1.095093040 H17 H 0.806327570 0.234663760 0.966703610 O1 O 0.536397130 0.780397110 0.679629780 O2 O 0.771959160 0.470559060 0.586550840 O3 O 0.578723830 0.127868580 0.100430640 #END data_TH1_02279 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,+z 3 1/4-x,1/4+y,1/4+z 4 1/4+x,1/4-y,1/4+z 5 +x,1/2+y,1/2+z 6 -x,1/2-y,1/2+z 7 1/4-x,3/4+y,3/4+z 8 1/4+x,3/4-y,3/4+z 9 1/2+x,+y,1/2+z 10 1/2-x,-y,1/2+z 11 3/4-x,1/4+y,3/4+z 12 3/4+x,1/4-y,3/4+z 13 1/2+x,1/2+y,+z 14 1/2-x,1/2-y,+z 15 3/4-x,3/4+y,1/4+z 16 3/4+x,3/4-y,1/4+z _cell_length_a 43.408 _cell_length_b 27.0026 _cell_length_c 10.3846 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.625840290 0.513781100 0.616008320 C2 C 0.599032290 0.712697990 0.437690870 C3 C 0.574250010 0.513521220 0.971052880 C4 C 0.607206080 0.572025350 0.433811730 C5 C 0.600947580 0.620923740 0.394004800 C6 C 0.533027760 0.437658230 1.029789910 C7 C 0.611094600 0.549578900 0.824122490 C8 C 0.557247110 0.515820050 1.095220610 C9 C 0.605549930 0.660973260 0.478592690 C10 C 0.569768210 0.474044670 0.884553090 C11 C 0.583874430 0.677283490 0.229502250 C12 C 0.616505470 0.651573560 0.603767150 C13 C 0.659202820 0.517962780 0.661549890 C14 C 0.586019230 0.472238710 0.767084340 C15 C 0.634536770 0.587156820 0.774212840 C16 C 0.622624900 0.603872960 0.642786920 C17 C 0.712730400 0.496337310 0.677343160 C18 C 0.617905910 0.563987390 0.556884180 C19 C 0.683149970 0.487385350 0.626301710 C20 C 0.606381040 0.509724870 0.738116660 C21 C 0.748856580 0.545705000 0.817475460 C22 C 0.595214190 0.551278930 0.938732370 C23 C 0.692831920 0.566505400 0.797227300 C24 C 0.663945410 0.557822570 0.747511710 C25 C 0.717764870 0.535903190 0.763031270 C26 C 0.766254290 0.474019380 0.691765440 C27 C 0.536264600 0.474535630 1.117157370 C28 C 0.587800630 0.717416540 0.305998290 C29 C 0.772652750 0.511393480 0.774538320 N1 N 0.549121340 0.436941780 0.916622380 N2 N 0.590157230 0.630287270 0.270889200 N3 N 0.737310370 0.466280460 0.643875420 H1 H 0.622193370 0.483022200 0.549691340 H2 H 0.545950740 0.408729990 0.854587040 H3 H 0.603575760 0.541376390 0.367786950 H4 H 0.586879170 0.601574710 0.210527470 H5 H 0.619804040 0.683200360 0.666561690 H6 H 0.582394000 0.441607830 0.700997790 H7 H 0.638175750 0.617869010 0.840432500 H8 H 0.679509120 0.456748360 0.560249490 H9 H 0.598145480 0.581152460 1.007377820 H10 H 0.697463180 0.596646140 0.863402240 H11 H 0.733655420 0.437990960 0.582548940 H12 H 0.795792650 0.516549560 0.810753990 H13 H 0.582622930 0.754131980 0.270441140 H14 H 0.523199970 0.474051040 1.205831980 H15 H 0.575558710 0.680059420 0.131423430 H16 H 0.517556290 0.406690730 1.044401860 H17 H 0.783627430 0.448167140 0.658791560 O1 O 0.560828730 0.549932800 1.171899950 O2 O 0.753712300 0.580002200 0.892352280 O3 O 0.602887220 0.748111430 0.510028720 #END data_TH1_02280 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,1/2+z 3 1/2-x,1/2+y,1/2+z 4 1/2+x,1/2-y,+z _cell_length_a 35.6182 _cell_length_b 9.3015 _cell_length_c 10.5133 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.387518480 0.029451270 0.146793910 C2 C 0.236254680 0.131032530 0.330085380 C3 C 0.447202640 0.025070520 0.503813010 C4 C 0.317316980 -0.043027750 0.149644440 C5 C 0.280935320 -0.014898510 0.196283500 C6 C 0.496017200 -0.198054460 0.566907140 C7 C 0.404038830 0.132320410 0.354165500 C8 C 0.466849570 0.030580360 0.628519390 C9 C 0.274498470 0.100320110 0.280285960 C10 C 0.452968550 -0.089858600 0.418945940 C11 C 0.215354270 -0.075826150 0.203710910 C12 C 0.304918720 0.187341620 0.317262300 C13 C 0.398300870 0.174615060 0.089480450 C14 C 0.434193040 -0.093966850 0.300930670 C15 C 0.376368560 0.243073270 0.301968640 C16 C 0.340446470 0.160044470 0.271842810 C17 C 0.421088680 0.338657860 -0.069103760 C18 C 0.346526160 0.043999330 0.187528530 C19 C 0.412532790 0.197174390 -0.030657740 C20 C 0.410081810 0.016288090 0.269808180 C21 C 0.424113010 0.604909340 -0.025612730 C22 C 0.422389480 0.136153230 0.469306970 C23 C 0.400615280 0.428751470 0.136050180 C24 C 0.392250330 0.290735230 0.173738830 C25 C 0.415195720 0.455242790 0.013873520 C26 C 0.444015490 0.501019120 -0.229288680 C27 C 0.491731910 -0.090753330 0.652781120 C28 C 0.207255900 0.033131270 0.284655280 C29 C 0.439020780 0.617796170 -0.154211310 N1 N 0.477403060 -0.199022930 0.453168380 N2 N 0.250945450 -0.100372190 0.160087160 N3 N 0.435444260 0.365055300 -0.189276270 H1 H 0.392192680 -0.060102340 0.081749940 H2 H 0.481487080 -0.281152300 0.392297010 H3 H 0.321985330 -0.132221460 0.084857300 H4 H 0.255616050 -0.182760560 0.099978730 H5 H 0.299036970 0.275167320 0.382042910 H6 H 0.438840110 -0.183147640 0.236111930 H7 H 0.371701760 0.332484210 0.366922350 H8 H 0.417187650 0.107947350 -0.095420100 H9 H 0.418561070 0.223098940 0.536729380 H10 H 0.396405330 0.520792500 0.197667450 H11 H 0.439638830 0.281474430 -0.248492420 H12 H 0.446075360 0.723996510 -0.188616670 H13 H 0.178807670 0.049766000 0.317480470 H14 H 0.506854140 -0.093073990 0.741967700 H15 H 0.194187350 -0.149620210 0.168925340 H16 H 0.514372420 -0.289047070 0.583251940 H17 H 0.455053770 0.508475860 -0.325065200 O1 O 0.462189710 0.129835520 0.703828240 O2 O 0.419185480 0.707985130 0.045357930 O3 O 0.230071450 0.230942980 0.403431550 #END data_TH1_02281 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 12.5354 _cell_length_b 14.2771 _cell_length_c 16.3348 _cell_angle_alpha 90.0 _cell_angle_beta 66.8783 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.116654600 0.220727610 0.248821260 C2 C -0.152534340 0.005436280 0.096383030 C3 C 0.454357670 0.202376400 0.034449260 C4 C -0.063008920 0.207601250 0.208470360 C5 C -0.126055100 0.153134910 0.170858150 C6 C 0.588641700 0.361568800 -0.033937600 C7 C 0.277425970 0.133056000 0.138763980 C8 C 0.569982040 0.190831980 -0.039461130 C9 C -0.086777720 0.063517580 0.136202610 C10 C 0.412979810 0.291455260 0.069497070 C11 C -0.290735790 0.135932750 0.131371800 C12 C 0.016515500 0.028857710 0.139563860 C13 C 0.126384600 0.153986430 0.318663770 C14 C 0.303207090 0.301578340 0.139596140 C15 C 0.191123370 0.055302670 0.185212870 C16 C 0.078164160 0.081919670 0.176245150 C17 C 0.113871050 0.104907040 0.462769650 C18 C 0.037757080 0.171804610 0.210819400 C19 C 0.099986640 0.174833800 0.406791460 C20 C 0.236905990 0.222912450 0.173356300 C21 C 0.169066180 -0.059198170 0.487636470 C22 C 0.384589820 0.123309270 0.070348590 C23 C 0.180333830 -0.004072240 0.338885010 C24 C 0.166841350 0.064090710 0.284150990 C25 C 0.154081440 0.015105030 0.429242710 C26 C 0.100697110 0.057242930 0.607642580 C27 C 0.633531260 0.278002980 -0.070634150 C28 C -0.257791320 0.049303080 0.096917150 C29 C 0.138959080 -0.030450820 0.579643820 N1 N 0.481832720 0.369136710 0.034030140 N2 N -0.227721240 0.187067150 0.167438270 N3 N 0.088116330 0.123578680 0.551717050 H1 H 0.085440160 0.290074790 0.275481850 H2 H 0.452053980 0.432807390 0.059210360 H3 H -0.094068190 0.276680880 0.235031270 H4 H -0.255660360 0.251210770 0.192269770 H5 H 0.044429090 -0.040369650 0.112319450 H6 H 0.272079320 0.370639460 0.166172970 H7 H 0.222295070 -0.013936620 0.158585980 H8 H 0.068903940 0.243917780 0.433324900 H9 H 0.418930110 0.055727140 0.041907620 H10 H 0.211110370 -0.073874120 0.315120720 H11 H 0.059358250 0.187882880 0.575564670 H12 H 0.148004520 -0.081377480 0.625517880 H13 H -0.309520710 0.010595290 0.068842210 H14 H 0.718307790 0.274315760 -0.124353900 H15 H -0.368644400 0.169649320 0.132368520 H16 H 0.634558340 0.427053550 -0.056207550 H17 H 0.077916140 0.079873950 0.675723810 O1 O 0.607582900 0.113769610 -0.070940710 O2 O 0.204048400 -0.137913220 0.459660330 O3 O -0.119702630 -0.072847600 0.065793450 #END data_TH1_02282 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,-z _cell_length_a 19.3428 _cell_length_b 14.4908 _cell_length_c 13.1005 _cell_angle_alpha 90.0 _cell_angle_beta 49.6168 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.471510000 1.460204900 0.875278370 C2 C 0.130970800 1.435897370 0.980671220 C3 C 0.598719530 1.682385130 0.587565940 C4 C 0.295822490 1.455216020 1.046542330 C5 C 0.214461560 1.449182140 1.068102930 C6 C 0.672775430 1.834316400 0.617198900 C7 C 0.520936310 1.535840150 0.670017590 C8 C 0.641546130 1.756430910 0.484500830 C9 C 0.216326990 1.442306930 0.959170050 C10 C 0.595367980 1.688330830 0.697942390 C11 C 0.051334250 1.444220020 1.221105270 C12 C 0.300660180 1.441537370 0.828079780 C13 C 0.522834970 1.374983570 0.789035990 C14 C 0.554600410 1.617701550 0.795063750 C15 C 0.476811550 1.447565580 0.672216070 C16 C 0.380136630 1.447424170 0.806845930 C17 C 0.608390780 1.234517870 0.721367720 C18 C 0.377310240 1.454291890 0.917124390 C19 C 0.563447040 1.309373530 0.810979910 C20 C 0.518028010 1.542660530 0.780374820 C21 C 0.658980070 1.148186540 0.515919200 C22 C 0.560756860 1.604839530 0.575320880 C23 C 0.569635150 1.294960860 0.591331130 C24 C 0.525743550 1.368070220 0.678684770 C25 C 0.611783770 1.226814490 0.611090660 C26 C 0.694035760 1.093977540 0.655403440 C27 C 0.678256030 1.832857050 0.508764550 C28 C 0.048371050 1.437465140 1.120876000 C29 C 0.699794100 1.082478310 0.547497160 N1 N 0.632781510 1.764728770 0.709725890 N2 N 0.131366970 1.449944920 1.196994380 N3 N 0.649938780 1.167354870 0.740550520 H1 H 0.469287210 1.465507540 0.960401280 H2 H 0.630308740 1.768839610 0.788782600 H3 H 0.293638890 1.460501690 1.131302590 H4 H 0.130192310 1.454874600 1.274789320 H5 H 0.299789410 1.436183940 0.746385490 H6 H 0.552370440 1.622953960 0.879869470 H7 H 0.479030260 1.442278450 0.587221940 H8 H 0.561225670 1.314679170 0.895773450 H9 H 0.564435430 1.602325990 0.489206860 H10 H 0.573462870 1.287048890 0.505501030 H11 H 0.647427820 1.173005350 0.819522280 H12 H 0.735171680 1.023681920 0.481984190 H13 H -0.016040080 1.433050480 1.143196930 H14 H 0.710322130 1.888981850 0.437332530 H15 H -0.009300840 1.445475870 1.325841900 H16 H 0.699652570 1.890491620 0.636893510 H17 H 0.723921610 1.045898380 0.680464130 O1 O 0.645122760 1.752531250 0.387567070 O2 O 0.662710970 1.140256380 0.419158080 O3 O 0.131172800 1.429888340 0.887016220 #END data_TH1_02283 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,+y,1/2-z 4 1/2-x,1/2-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,-y,1/2+z 8 1/2+x,1/2+y,1/2-z _cell_length_a 18.4992 _cell_length_b 25.7516 _cell_length_c 13.4676 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.402754410 0.281091610 0.585143600 C2 C 0.640022820 0.169886840 0.400747560 C3 C 0.222531770 0.202054690 0.449218030 C4 C 0.522723730 0.230127710 0.603295770 C5 C 0.579483810 0.203356990 0.555733460 C6 C 0.109338520 0.162249790 0.562674420 C7 C 0.336646130 0.247430250 0.441014380 C8 C 0.162136260 0.175270720 0.397389920 C9 C 0.580449160 0.198030130 0.451730230 C10 C 0.222955930 0.207364200 0.553230970 C11 C 0.690977060 0.155679210 0.566765110 C12 C 0.523884670 0.219817200 0.395643690 C13 C 0.404081470 0.333364760 0.531545040 C14 C 0.280501990 0.232843400 0.601596770 C15 C 0.403266890 0.271783730 0.392807180 C16 C 0.468441260 0.245956610 0.441937640 C17 C 0.406108540 0.426223290 0.515424060 C18 C 0.468126360 0.251030210 0.546435340 C19 C 0.404939750 0.381539450 0.575909650 C20 C 0.336406180 0.252500990 0.545512440 C21 C 0.407628990 0.468600920 0.346721030 C22 C 0.280433360 0.222552190 0.393935450 C23 C 0.405505570 0.371992300 0.368122000 C24 C 0.404360540 0.328338020 0.427038430 C25 C 0.406399790 0.421758700 0.411265550 C26 C 0.408118790 0.519295900 0.500999310 C27 C 0.105617120 0.155833270 0.462987320 C28 C 0.695156560 0.149171090 0.467133900 C29 C 0.408456300 0.517718100 0.400476640 N1 N 0.165901040 0.187151130 0.607437040 N2 N 0.635213850 0.181864530 0.610734680 N3 N 0.406982930 0.475249710 0.557671680 H1 H 0.402538040 0.284991290 0.665770610 H2 H 0.166315230 0.190995120 0.681853070 H3 H 0.522486160 0.234019610 0.683604730 H4 H 0.634411420 0.185720360 0.685142450 H5 H 0.526200500 0.215037940 0.315738140 H6 H 0.280309570 0.236736800 0.681905780 H7 H 0.403480230 0.267886190 0.312302750 H8 H 0.404719050 0.385410290 0.656222430 H9 H 0.278497940 0.217828530 0.313998670 H10 H 0.405752740 0.369870350 0.287735750 H11 H 0.406771740 0.478353040 0.632215640 H12 H 0.409355130 0.553259120 0.357704640 H13 H 0.739972600 0.128254690 0.434573720 H14 H 0.060144530 0.135947420 0.429790580 H15 H 0.731417110 0.140577310 0.617254960 H16 H 0.067877570 0.148080050 0.612586820 H17 H 0.408722070 0.555409870 0.542225610 O1 O 0.160784610 0.170235330 0.306775380 O2 O 0.407878110 0.465521220 0.255768690 O3 O 0.641825850 0.164811540 0.310156030 #END data_TH1_02284 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 10.9787 _cell_length_b 39.3869 _cell_length_c 9.3684 _cell_angle_alpha 90.0 _cell_angle_beta 62.012 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.636529500 0.107485640 0.056841610 C2 C 0.560893750 0.171269760 0.650867690 C3 C 0.429417560 0.012255020 0.246880170 C4 C 0.558209610 0.159541750 0.248100320 C5 C 0.541345410 0.174186940 0.393596700 C6 C 0.228862160 -0.012211320 0.170416360 C7 C 0.593957160 0.055795440 0.219409670 C8 C 0.362267700 -0.020774400 0.316715150 C9 C 0.578200200 0.156087640 0.497129800 C10 C 0.393136190 0.030912740 0.144322890 C11 C 0.470565950 0.221527750 0.577155880 C12 C 0.632237740 0.123092940 0.453493010 C13 C 0.788943550 0.097653020 -0.024876640 C14 C 0.457500760 0.062202890 0.078761640 C15 C 0.705432000 0.073496090 0.246107020 C16 C 0.648764040 0.108758170 0.311539590 C17 C 1.022050020 0.094173700 -0.238515980 C18 C 0.611352610 0.127210060 0.208644870 C19 C 0.884794710 0.105183700 -0.181343320 C20 C 0.556572110 0.074277460 0.116572430 C21 C 1.205188980 0.064020370 -0.196381580 C22 C 0.531031240 0.025259770 0.283281740 C23 C 0.960467550 0.068460760 0.021881330 C24 C 0.826456570 0.079184470 0.077885950 C25 C 1.060762890 0.075763620 -0.137431360 C26 C 1.254862510 0.090987210 -0.454158140 C27 C 0.258944350 -0.031400280 0.269735960 C28 C 0.503925620 0.205513990 0.682006080 C29 C 1.298853440 0.073200780 -0.363296430 N1 N 0.293098530 0.018050520 0.108722680 N2 N 0.488162570 0.206649260 0.436878330 N3 N 1.120971730 0.101319940 -0.395244670 H1 H 0.607639760 0.121733400 -0.022493710 H2 H 0.267300040 0.031442830 0.035311420 H3 H 0.529442430 0.173724360 0.169044200 H4 H 0.461853740 0.219552740 0.362620720 H5 H 0.659595110 0.109828070 0.535796680 H6 H 0.428757290 0.076403560 -0.000267570 H7 H 0.734267430 0.059268970 0.325329260 H8 H 0.855982300 0.119374070 -0.260339320 H9 H 0.556640960 0.010286110 0.362594960 H10 H 0.993555940 0.054241260 0.096647140 H11 H 1.093042360 0.114495930 -0.467364050 H12 H 1.405480570 0.065384110 -0.413397700 H13 H 0.488777110 0.217965500 0.792031830 H14 H 0.206302110 -0.055232880 0.316598210 H15 H 0.428153570 0.246964770 0.598216600 H16 H 0.152432720 -0.019687650 0.134187870 H17 H 1.322921310 0.098039040 -0.578356160 O1 O 0.392446150 -0.037415770 0.406406470 O2 O 1.240971270 0.047929930 -0.110135550 O3 O 0.592372390 0.155896350 0.742774940 #END data_TH1_02285 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,-z _cell_length_a 31.2277 _cell_length_b 10.627 _cell_length_c 12.4717 _cell_angle_alpha 90.0 _cell_angle_beta 61.3191 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.254269610 0.968792290 0.556538280 C2 C 0.099568670 0.617126420 0.847135650 C3 C 0.374408750 0.709882750 0.375806290 C4 C 0.167152780 0.884104040 0.625236270 C5 C 0.130419690 0.797083100 0.697172410 C6 C 0.434042630 0.714356850 0.123091090 C7 C 0.305839500 0.794587700 0.556236700 C8 C 0.415170550 0.617868550 0.319648310 C9 C 0.138037130 0.709340230 0.770882440 C10 C 0.365873440 0.797620090 0.303628300 C11 C 0.049919090 0.713421600 0.765077700 C12 C 0.182908270 0.709543520 0.771878660 C13 C 0.264746290 1.031563530 0.651711550 C14 C 0.327116910 0.884456480 0.357858260 C15 C 0.269264820 0.807573310 0.691981740 C16 C 0.218802130 0.794402910 0.701724600 C17 C 0.276775890 1.201853370 0.761033920 C18 C 0.210681270 0.882026230 0.628113300 C19 C 0.266581980 1.159098030 0.668628040 C20 C 0.297668910 0.882206850 0.482706200 C21 C 0.295743150 1.159652340 0.932714360 C22 C 0.343685180 0.709908060 0.503149460 C23 C 0.282839390 0.985925710 0.815485860 C24 C 0.272897540 0.944025020 0.725337320 C25 C 0.284961720 1.115677040 0.834986820 C26 C 0.288698350 1.373823840 0.869282950 C27 C 0.444234060 0.627611650 0.187194900 C28 C 0.054892280 0.626659340 0.837899550 C29 C 0.296913570 1.296016160 0.943510040 N1 N 0.396168820 0.797365850 0.178332900 N2 N 0.086229200 0.796638540 0.696357150 N3 N 0.278892810 1.329486160 0.780428580 H1 H 0.247984390 1.036370650 0.499756740 H2 H 0.389995190 0.860228120 0.126863600 H3 H 0.160907860 0.951430440 0.568661790 H4 H 0.080858770 0.859499260 0.643542800 H5 H 0.187635820 0.640807330 0.829571840 H6 H 0.320842440 0.951786520 0.301335840 H7 H 0.275541770 0.740090200 0.748670080 H8 H 0.260322900 1.226386170 0.612048050 H9 H 0.351221420 0.641192600 0.556159060 H10 H 0.289312960 0.922015680 0.873938910 H11 H 0.273024350 1.390980320 0.727405080 H12 H 0.304583160 1.333990100 1.012967200 H13 H 0.025488190 0.562095480 0.891175400 H14 H 0.474459550 0.563212560 0.140826180 H15 H 0.017007000 0.721931260 0.757049770 H16 H 0.455220330 0.723010760 0.024672650 H17 H 0.289415900 1.475351780 0.875937400 O1 O 0.423200110 0.540613700 0.381009090 O2 O 0.303000160 1.086009100 0.998122240 O3 O 0.105514200 0.539858700 0.911973430 #END data_TH1_02286 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,1/2+z 3 1/2-x,+y,1/2+z 4 1/2+x,-y,+z _cell_length_a 13.3453 _cell_length_b 12.6277 _cell_length_c 23.4769 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.988559880 0.890378450 0.841721880 C2 C 1.167909000 1.029044090 0.629433570 C3 C 1.114589870 1.121894640 0.956279740 C4 C 0.967497740 0.943959320 0.735910860 C5 C 1.013863310 0.977653120 0.685077880 C6 C 0.994321770 1.236929630 1.031082890 C7 C 1.129341520 0.989714830 0.882389370 C8 C 1.163121920 1.200412590 0.994583630 C9 C 1.118178500 0.993531590 0.682799560 C10 C 1.010288500 1.105521220 0.957495850 C11 C 1.000142310 1.028390910 0.586651530 C12 C 1.175790280 0.975314480 0.732037890 C13 C 1.047678970 0.790053260 0.855605470 C14 C 0.965067190 1.030844950 0.920987190 C15 C 1.181502800 0.919158880 0.838631880 C16 C 1.130665590 0.942431740 0.781688730 C17 C 1.072983260 0.607571900 0.880538620 C18 C 1.025839310 0.926776430 0.783400010 C19 C 1.007663520 0.692530530 0.868700400 C20 C 1.024515970 0.974036610 0.884042810 C21 C 1.247147580 0.533018910 0.891425840 C22 C 1.173348560 1.062630390 0.918055270 C23 C 1.216156020 0.722618480 0.865497890 C24 C 1.152518130 0.805630520 0.853934800 C25 C 1.177526450 0.622019740 0.879019070 C26 C 1.096598600 0.424581850 0.905546020 C27 C 1.094096020 1.256494110 1.032060950 C28 C 1.099995060 1.045127210 0.581591810 C29 C 1.197758820 0.433133550 0.904815340 N1 N 0.952657750 1.163963790 0.995156940 N2 N 0.957358790 0.995668460 0.636558210 N3 N 1.035184380 0.508485580 0.893863670 H1 H 0.907678370 0.878318620 0.843017760 H2 H 0.878041790 1.152118210 0.995955670 H3 H 0.886935640 0.931940470 0.737220590 H4 H 0.882730150 0.984262820 0.638286040 H5 H 1.255897420 0.988265440 0.728893930 H6 H 0.884506010 1.018806010 0.922262970 H7 H 1.262260910 0.931208850 0.837338940 H8 H 0.927095830 0.680546490 0.869991270 H9 H 1.253415260 1.077090730 0.918161850 H10 H 1.296968130 0.731157380 0.864685570 H11 H 0.960356140 0.498327300 0.894927050 H12 H 1.244333630 0.365273960 0.914256040 H13 H 1.131592830 1.071019250 0.541519830 H14 H 1.124792860 1.314737210 1.060981720 H15 H 0.948526980 1.039905360 0.551587000 H16 H 0.941888980 1.277795010 1.058601080 H17 H 1.058569700 0.351047460 0.915395000 O1 O 1.253930050 1.215856350 0.994154580 O2 O 1.338515250 0.544026730 0.890336400 O3 O 1.258747460 1.043365170 0.626592810 #END data_TH1_02287 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,-y,1/2-z 3 -x,1/2+y,1/2-z 4 1/2-x,1/2-y,+z 5 -x,-y,-z 6 1/2-x,+y,1/2+z 7 +x,1/2-y,1/2+z 8 1/2+x,1/2+y,-z _cell_length_a 30.0194 _cell_length_b 12.6871 _cell_length_c 14.2974 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.080828030 0.240819780 0.218716950 C2 C 0.236232100 0.457345940 0.073279940 C3 C 0.142882530 -0.043247770 0.321275720 C4 C 0.129218620 0.409590770 0.210859850 C5 C 0.167333370 0.459553080 0.174038410 C6 C 0.127667760 -0.115911000 0.502476730 C7 C 0.129287420 0.086480620 0.200971350 C8 C 0.165379650 -0.141784500 0.351944210 C9 C 0.195943290 0.405473520 0.112558060 C10 C 0.114479820 0.012574100 0.381947520 C11 C 0.213914210 0.613299620 0.163333800 C12 C 0.186004590 0.300600520 0.088233430 C13 C 0.057184700 0.204001210 0.129921920 C14 C 0.093314850 0.105919250 0.352119070 C15 C 0.133176260 0.139121950 0.105223110 C16 C 0.148820480 0.251709790 0.124105990 C17 C -0.003680260 0.180961520 0.022866350 C18 C 0.120362560 0.306914410 0.185772790 C19 C 0.013035490 0.220325340 0.108153030 C20 C 0.100842050 0.141779470 0.262596400 C21 C 0.007015340 0.083924970 -0.129331050 C22 C 0.149914880 -0.004613840 0.230203680 C23 C 0.069234960 0.110380600 -0.014988790 C24 C 0.085606850 0.148738540 0.068222670 C25 C 0.024267370 0.125800330 -0.039196460 C26 C -0.065101010 0.158779430 -0.083316750 C27 C 0.155347640 -0.173306860 0.447680840 C28 C 0.242767220 0.565809900 0.103933650 C29 C -0.040032210 0.105118570 -0.146057100 N1 N 0.107624800 -0.025637110 0.471532430 N2 N 0.177205560 0.562744360 0.197867110 N3 N -0.047919590 0.196006210 -0.001139850 H1 H 0.058885080 0.283449760 0.266296490 H2 H 0.087288110 0.014430570 0.514827070 H3 H 0.107353750 0.452023700 0.258257060 H4 H 0.156689720 0.601287270 0.241873310 H5 H 0.208689730 0.261140200 0.040761520 H6 H 0.071455350 0.148408270 0.399487740 H7 H 0.155088140 0.096554100 0.057721430 H8 H -0.008813150 0.262785190 0.155564270 H9 H 0.171964640 -0.049406140 0.185201920 H10 H 0.089880850 0.067596690 -0.064262380 H11 H -0.067857190 0.235497120 0.043373330 H12 H -0.054602040 0.076657460 -0.210467840 H13 H 0.271518760 0.607919340 0.077820490 H14 H 0.170703980 -0.244396660 0.474201480 H15 H 0.218215310 0.693811450 0.186868820 H16 H 0.119819890 -0.138081980 0.573758690 H17 H -0.100098880 0.175276510 -0.094525510 O1 O 0.190270970 -0.191566890 0.300098030 O2 O 0.030845730 0.035602540 -0.184364390 O3 O 0.261594020 0.411519840 0.019599250 #END data_TH1_02288 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,+z 3 1/4-x,1/4+y,1/4+z 4 1/4+x,1/4-y,1/4+z 5 +x,1/2+y,1/2+z 6 -x,1/2-y,1/2+z 7 1/4-x,3/4+y,3/4+z 8 1/4+x,3/4-y,3/4+z 9 1/2+x,+y,1/2+z 10 1/2-x,-y,1/2+z 11 3/4-x,1/4+y,3/4+z 12 3/4+x,1/4-y,3/4+z 13 1/2+x,1/2+y,+z 14 1/2-x,1/2-y,+z 15 3/4-x,3/4+y,1/4+z 16 3/4+x,3/4-y,1/4+z _cell_length_a 37.1915 _cell_length_b 32.1493 _cell_length_c 11.6153 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.476339850 0.600579260 0.669546260 C2 C 0.528339600 0.744313400 0.921146340 C3 C 0.440071590 0.524704210 0.952992370 C4 C 0.476874580 0.680444730 0.698689660 C5 C 0.490110050 0.714608200 0.761923790 C6 C 0.371491690 0.489733200 0.955281460 C7 C 0.484749150 0.566735250 0.856848820 C8 C 0.429368800 0.498872340 1.053507760 C9 C 0.514200410 0.708526640 0.853849270 C10 C 0.416268330 0.531499990 0.860684690 C11 C 0.491941430 0.788467350 0.794207790 C12 C 0.524940550 0.667801600 0.881948320 C13 C 0.511087940 0.579176500 0.632008530 C14 C 0.426704190 0.556045110 0.765796360 C15 C 0.520838060 0.588499760 0.839078240 C16 C 0.512049250 0.634420820 0.820330230 C17 C 0.552949480 0.547363110 0.501536720 C18 C 0.487871960 0.640959490 0.728207390 C19 C 0.519567730 0.566823300 0.521786120 C20 C 0.460586610 0.573313090 0.764708440 C21 C 0.612561740 0.520142990 0.572145110 C22 C 0.474517850 0.542768570 0.949387720 C23 C 0.567848040 0.553606880 0.704151290 C24 C 0.535278690 0.572602920 0.724076800 C25 C 0.577282080 0.540632830 0.592455150 C26 C 0.594469090 0.515605160 0.369370230 C27 C 0.393062880 0.481983180 1.046750430 C28 C 0.515147780 0.784776140 0.883492090 C29 C 0.619064130 0.508210780 0.452895820 N1 N 0.382386730 0.513683380 0.864476750 N2 N 0.479582130 0.754720780 0.734488780 N3 N 0.562305520 0.534558150 0.391708810 H1 H 0.457685100 0.605642910 0.598482620 H2 H 0.365398570 0.518586410 0.798333560 H3 H 0.458291770 0.685474590 0.627900970 H4 H 0.462341170 0.758999630 0.668685200 H5 H 0.543508540 0.664163970 0.953176930 H6 H 0.408131600 0.561097450 0.694992330 H7 H 0.539462340 0.583443730 0.910040480 H8 H 0.500979080 0.571869220 0.451021910 H9 H 0.492208860 0.536944770 1.021783050 H10 H 0.587165000 0.547974380 0.772275690 H11 H 0.544853630 0.539404680 0.326782680 H12 H 0.644273150 0.493146880 0.432487290 H13 H 0.524437310 0.812078010 0.929046360 H14 H 0.383659480 0.462908390 1.117293400 H15 H 0.481853250 0.818259570 0.764995000 H16 H 0.344446040 0.477457930 0.948740070 H17 H 0.598823040 0.506966490 0.280317620 O1 O 0.449731220 0.492591060 1.134839040 O2 O 0.634137870 0.513985230 0.650277440 O3 O 0.549353390 0.739653920 1.001609940 #END data_TH1_02289 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,+z 3 1/4-x,1/4+y,1/4+z 4 1/4+x,1/4-y,1/4+z 5 +x,1/2+y,1/2+z 6 -x,1/2-y,1/2+z 7 1/4-x,3/4+y,3/4+z 8 1/4+x,3/4-y,3/4+z 9 1/2+x,+y,1/2+z 10 1/2-x,-y,1/2+z 11 3/4-x,1/4+y,3/4+z 12 3/4+x,1/4-y,3/4+z 13 1/2+x,1/2+y,+z 14 1/2-x,1/2-y,+z 15 3/4-x,3/4+y,1/4+z 16 3/4+x,3/4-y,1/4+z _cell_length_a 13.7113 _cell_length_b 45.5612 _cell_length_c 18.8776 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.261790370 0.518798900 0.291108670 C2 C 0.179283890 0.487311480 0.582681250 C3 C 0.505772740 0.577080220 0.323201930 C4 C 0.231782280 0.478486840 0.385350280 C5 C 0.211688940 0.471709060 0.456752690 C6 C 0.679298790 0.570223040 0.248066960 C7 C 0.341676250 0.560782950 0.348066220 C8 C 0.586876330 0.597985660 0.336954760 C9 C 0.200491510 0.494191720 0.507235820 C10 C 0.515787420 0.554275480 0.273434670 C11 C 0.183241320 0.435516800 0.547154790 C12 C 0.209637870 0.523606680 0.485491910 C13 C 0.178389860 0.539729170 0.273014470 C14 C 0.438393610 0.534580260 0.260810670 C15 C 0.241430380 0.560761170 0.383382210 C16 C 0.229251280 0.530262940 0.415826670 C17 C 0.044063160 0.559018400 0.205964590 C18 C 0.240321570 0.507475750 0.365661890 C19 C 0.117896150 0.537802520 0.214971380 C20 C 0.352685390 0.537978080 0.297941660 C21 C -0.045377330 0.604337570 0.246535110 C22 C 0.417290220 0.579985940 0.360315940 C23 C 0.095179160 0.583221130 0.314252300 C24 C 0.167283680 0.562534690 0.323127030 C25 C 0.032220160 0.581839470 0.255475430 C26 C -0.090257780 0.577963220 0.137987850 C27 C 0.674440240 0.592605220 0.295154700 C28 C 0.171647690 0.456068670 0.598307050 C29 C -0.105553940 0.600448000 0.183588650 N1 N 0.602951530 0.551470510 0.236993530 N2 N 0.202670770 0.442781980 0.478310810 N3 N -0.017997570 0.557716560 0.148170120 H1 H 0.270329620 0.501208380 0.252428780 H2 H 0.609956860 0.535137460 0.201407160 H3 H 0.240296370 0.460972060 0.346805590 H4 H 0.210716430 0.426730290 0.442100230 H5 H 0.200625470 0.540402130 0.525633750 H6 H 0.446866360 0.517055440 0.222287710 H7 H 0.232911770 0.578324910 0.422005000 H8 H 0.126425680 0.520279380 0.176450650 H9 H 0.411892710 0.597767600 0.398266150 H10 H 0.084169340 0.601057960 0.351403170 H11 H -0.009390970 0.541368720 0.112809270 H12 H -0.163339360 0.616117390 0.174064680 H13 H 0.156328580 0.449621050 0.652312080 H14 H 0.736109830 0.607070440 0.302724010 H15 H 0.177817830 0.412208600 0.557752040 H16 H 0.743715640 0.565884470 0.216544430 H17 H -0.134207640 0.574717890 0.090955700 O1 O 0.579578900 0.618005790 0.380143900 O2 O -0.056858820 0.624408230 0.289103110 O3 O 0.169302070 0.506600050 0.627495690 #END data_TH1_02290 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 +x,-y,1/2+z _cell_length_a 9.3381 _cell_length_b 14.4538 _cell_length_c 14.7531 _cell_angle_alpha 90.0 _cell_angle_beta 48.4348 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.700268020 0.283064580 0.109714250 C2 C 1.072813700 0.107398600 0.259501420 C3 C 0.998677410 0.148488220 -0.235020740 C4 C 0.673130380 0.194647790 0.273260150 C5 C 0.768929300 0.152603190 0.306372150 C6 C 0.801281430 0.065466560 -0.294760510 C7 C 0.992184250 0.232977330 -0.091073580 C8 C 1.110824330 0.103365380 -0.355495570 C9 C 0.970211450 0.151522870 0.225585420 C10 C 0.797285390 0.149577260 -0.152446020 C11 C 0.755016260 0.070343410 0.453757530 C12 C 1.074959670 0.193045460 0.111007980 C13 C 0.786602490 0.380165770 0.074041730 C14 C 0.692395120 0.192579920 -0.038456360 C15 C 1.072422740 0.281993810 -0.041271040 C16 C 0.981703140 0.234109670 0.078533750 C17 C 0.788146080 0.546301880 0.072266360 C18 C 0.779506240 0.234719750 0.160519800 C19 C 0.686186730 0.462120440 0.114217630 C20 C 0.789982340 0.233584500 -0.008991370 C21 C 1.098568950 0.635083670 -0.054294160 C22 C 1.094321680 0.190976880 -0.202290860 C23 C 1.088077180 0.461866340 -0.048836080 C24 C 0.988804220 0.379638520 -0.007993100 C25 C 0.989501510 0.546744640 -0.009429850 C26 C 0.786366890 0.712681290 0.071818540 C27 C 0.994946880 0.061970350 -0.378270220 C28 C 0.948053340 0.066909250 0.380415680 C29 C 0.979829030 0.717956470 -0.006710470 N1 N 0.703559300 0.107704280 -0.184908890 N2 N 0.666229960 0.111666330 0.419054720 N3 N 0.691525090 0.629938330 0.110878800 H1 H 0.544262390 0.283509540 0.173004770 H2 H 0.559451460 0.108567060 -0.125684810 H3 H 0.517739260 0.195103870 0.336273430 H4 H 0.522218890 0.112515490 0.476713190 H5 H 1.229711320 0.191042580 0.050897230 H6 H 0.537000310 0.193039940 0.024614980 H7 H 1.228192600 0.281542720 -0.104469150 H8 H 0.530793740 0.462539320 0.177253660 H9 H 1.249411670 0.188951930 -0.267873000 H10 H 1.243058180 0.464557640 -0.111740090 H11 H 0.547448570 0.629458320 0.169335270 H12 H 1.050681190 0.784484290 -0.035932290 H13 H 1.014036730 0.033703560 0.410495120 H14 H 1.068111740 0.028026500 -0.464384650 H15 H 0.660028200 0.040665630 0.543863580 H16 H 0.712808580 0.035114520 -0.310054450 H17 H 0.695795020 0.773477770 0.108133060 O1 O 1.286471610 0.101660880 -0.428729400 O2 O 1.274137000 0.636923170 -0.125565970 O3 O 1.248209830 0.105712860 0.190327640 #END data_TH1_02291 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,1/2+z 3 1/2-x,+y,1/2+z 4 1/2+x,-y,+z _cell_length_a 10.429 _cell_length_b 13.4419 _cell_length_c 21.1002 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.490860100 0.177799140 0.078310280 C2 C 0.058278910 0.385605310 -0.032623060 C3 C 0.703601700 0.427654350 0.151836670 C4 C 0.244983690 0.197666990 0.066598530 C5 C 0.142335410 0.250024850 0.038689190 C6 C 0.789288300 0.431917160 0.276943860 C7 C 0.591615100 0.341839960 0.067863160 C8 C 0.776424070 0.516187540 0.173976050 C9 C 0.165750690 0.329845300 -0.002903770 C10 C 0.678096280 0.347456460 0.192830010 C11 C -0.084793340 0.273005230 0.025504400 C12 C 0.293269750 0.356828110 -0.016320660 C13 C 0.568650260 0.146815890 0.020225440 C14 C 0.608966100 0.263869130 0.171325330 C15 C 0.536716350 0.325064060 0.001596430 C16 C 0.393574070 0.305814350 0.010877160 C17 C 0.683500360 0.036253800 -0.048833930 C18 C 0.368734420 0.225793000 0.052561550 C19 C 0.612636050 0.052433590 0.007134570 C20 C 0.566660440 0.261800860 0.109516390 C21 C 0.783638160 0.099084910 -0.149926040 C22 C 0.659106680 0.423359570 0.088933880 C23 C 0.662776820 0.210861130 -0.076082760 C24 C 0.593602900 0.226792420 -0.021477830 C25 C 0.709014140 0.115247630 -0.090763770 C26 C 0.798124940 -0.075775980 -0.117298350 C27 C 0.817045990 0.511452770 0.239998780 C28 C -0.068912050 0.350385020 -0.014854530 C29 C 0.825987740 -0.003123660 -0.159590480 N1 N 0.722002830 0.351896970 0.254707890 N2 N 0.016742620 0.223656450 0.051815000 N3 N 0.729136510 -0.057757240 -0.063403060 H1 H 0.471636910 0.116069280 0.110470680 H2 H 0.703645490 0.294428870 0.283957650 H3 H 0.225878390 0.136176930 0.098636800 H4 H 0.000211190 0.166523030 0.081592110 H5 H 0.308083380 0.418605670 -0.048520650 H6 H 0.589795450 0.202364320 0.203342660 H7 H 0.555909700 0.386705790 -0.030511380 H8 H 0.593478860 -0.009036410 0.039180910 H9 H 0.680318700 0.486289670 0.058566120 H10 H 0.684045140 0.270090290 -0.109325690 H11 H 0.710769120 -0.114170560 -0.033332980 H12 H 0.880790160 -0.019737460 -0.201800600 H13 H -0.151195560 0.387925080 -0.034891430 H14 H 0.870460840 0.573648250 0.258985560 H15 H -0.178514700 0.245787090 0.039247770 H16 H 0.818656010 0.427067480 0.326087440 H17 H 0.828757660 -0.152121320 -0.123670930 O1 O 0.799605620 0.586868170 0.138968370 O2 O 0.806921290 0.166994840 -0.187077290 O3 O 0.076714160 0.455429070 -0.068991320 #END data_TH1_02292 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,+z 3 1/4-x,1/4+y,1/4+z 4 1/4+x,1/4-y,1/4+z 5 +x,1/2+y,1/2+z 6 -x,1/2-y,1/2+z 7 1/4-x,3/4+y,3/4+z 8 1/4+x,3/4-y,3/4+z 9 1/2+x,+y,1/2+z 10 1/2-x,-y,1/2+z 11 3/4-x,1/4+y,3/4+z 12 3/4+x,1/4-y,3/4+z 13 1/2+x,1/2+y,+z 14 1/2-x,1/2-y,+z 15 3/4-x,3/4+y,1/4+z 16 3/4+x,3/4-y,1/4+z _cell_length_a 34.9217 _cell_length_b 44.7317 _cell_length_c 8.2354 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.323763020 0.609092880 0.472335130 C2 C 0.432245420 0.699544660 0.265152810 C3 C 0.312941360 0.558922040 0.027350400 C4 C 0.387201550 0.637722490 0.520854180 C5 C 0.412890070 0.659889740 0.466536030 C6 C 0.321200930 0.496947710 0.022115600 C7 C 0.312658440 0.605132040 0.179070660 C8 C 0.308831390 0.543072830 -0.130410120 C9 C 0.405368350 0.676114640 0.323618910 C10 C 0.320822950 0.543151830 0.171415100 C11 C 0.471420340 0.687387000 0.503536470 C12 C 0.371791100 0.669915320 0.235347640 C13 C 0.286141020 0.626448880 0.480764160 C14 C 0.324656290 0.558410580 0.320343290 C15 C 0.309198730 0.638763740 0.207774580 C16 C 0.346687310 0.648287230 0.288174920 C17 C 0.227630130 0.644432930 0.598767400 C18 C 0.354580830 0.632157420 0.431906520 C19 C 0.261339990 0.627222920 0.610692920 C20 C 0.320572540 0.589026490 0.322861120 C21 C 0.183932870 0.678822640 0.442376310 C22 C 0.308924900 0.590201780 0.033826220 C23 C 0.245294950 0.659361980 0.325641450 C24 C 0.278208650 0.642575720 0.337060320 C25 C 0.219390880 0.660596840 0.456360000 C26 C 0.169163150 0.662172180 0.719288810 C27 C 0.313636040 0.510756520 -0.120690490 C28 C 0.465897480 0.703782310 0.367266930 C29 C 0.159540290 0.678223340 0.585939410 N1 N 0.324761620 0.512370260 0.164661170 N2 N 0.445961110 0.666034910 0.553128630 N3 N 0.202082560 0.645688250 0.727204510 H1 H 0.329869290 0.596654060 0.583233810 H2 H 0.330400290 0.501131240 0.267891700 H3 H 0.393273490 0.625326660 0.631308270 H4 H 0.451286760 0.654397190 0.655349760 H5 H 0.366830340 0.682792070 0.125843590 H6 H 0.330738650 0.546029900 0.430837330 H7 H 0.303103410 0.651182140 0.097036610 H8 H 0.267429580 0.614828710 0.721134920 H9 H 0.302861340 0.601688000 -0.079187110 H10 H 0.238124880 0.672053960 0.217712750 H11 H 0.208035220 0.634104630 0.828984140 H12 H 0.133287290 0.691042180 0.583399900 H13 H 0.486574610 0.720515670 0.331228160 H14 H 0.310987670 0.497929640 -0.231447340 H15 H 0.496237290 0.690220730 0.580919640 H16 H 0.324860940 0.472966840 0.031717870 H17 H 0.151407810 0.661455800 0.827063950 O1 O 0.301971900 0.556422200 -0.257343710 O2 O 0.176231670 0.693065180 0.319231540 O3 O 0.426203430 0.713926120 0.140825060 #END data_TH1_02293 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,+z 3 1/4-x,1/4+y,1/4+z 4 1/4+x,1/4-y,1/4+z 5 +x,1/2+y,1/2+z 6 -x,1/2-y,1/2+z 7 1/4-x,3/4+y,3/4+z 8 1/4+x,3/4-y,3/4+z 9 1/2+x,+y,1/2+z 10 1/2-x,-y,1/2+z 11 3/4-x,1/4+y,3/4+z 12 3/4+x,1/4-y,3/4+z 13 1/2+x,1/2+y,+z 14 1/2-x,1/2-y,+z 15 3/4-x,3/4+y,1/4+z 16 3/4+x,3/4-y,1/4+z _cell_length_a 48.9685 _cell_length_b 12.2001 _cell_length_c 20.0538 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.685968030 0.504336250 0.211502650 C2 C 0.795658650 0.347607710 0.158589100 C3 C 0.704524740 0.781611790 0.337062410 C4 C 0.722702930 0.443638420 0.126241850 C5 C 0.749525390 0.405577400 0.115394140 C6 C 0.682588750 0.988273890 0.311663380 C7 C 0.708703470 0.590637880 0.306989980 C8 C 0.711799080 0.873487020 0.382436340 C9 C 0.767329650 0.387738720 0.169414470 C10 C 0.686964960 0.797923700 0.282390570 C11 C 0.784660710 0.348248290 0.039208290 C12 C 0.757998790 0.408437110 0.234579870 C13 C 0.675002140 0.419552630 0.260751970 C14 C 0.680202250 0.710204300 0.239694370 C15 C 0.718474280 0.472031560 0.312204930 C16 C 0.731827200 0.445591170 0.245261630 C17 C 0.643545630 0.287554260 0.305367480 C18 C 0.714153930 0.463160780 0.190572720 C19 C 0.650702830 0.363450420 0.255304960 C20 C 0.691044120 0.608127710 0.252265270 C21 C 0.653608330 0.189433870 0.413221520 C22 C 0.715280440 0.676348550 0.348610810 C23 C 0.685635110 0.327846890 0.364292890 C24 C 0.692653300 0.401957360 0.315480780 C25 C 0.660939170 0.269262790 0.360123990 C26 C 0.611751660 0.155675400 0.349152830 C27 C 0.699336350 0.978146190 0.365060790 C28 C 0.802795660 0.329429800 0.088903600 C29 C 0.627540930 0.134253340 0.403053660 N1 N 0.676412590 0.901606580 0.271150850 N2 N 0.758767360 0.385161180 0.051319780 N3 N 0.619254130 0.229789880 0.301401980 H1 H 0.672342000 0.517882980 0.169288320 H2 H 0.663851820 0.913091720 0.232002900 H3 H 0.709124040 0.457145990 0.084207200 H4 H 0.745993750 0.397987730 0.012740800 H5 H 0.772202290 0.393904670 0.275087330 H6 H 0.666630610 0.723659430 0.197639510 H7 H 0.732080530 0.458513590 0.354354820 H8 H 0.637134060 0.376968630 0.213252120 H9 H 0.728735290 0.666483510 0.391113420 H10 H 0.698574730 0.311908810 0.407066190 H11 H 0.606839360 0.243008430 0.262178830 H12 H 0.621038460 0.075151970 0.439983540 H13 H 0.823139840 0.300229940 0.077709740 H14 H 0.703832090 1.048283760 0.396165590 H15 H 0.789590680 0.335203180 -0.012845560 H16 H 0.673143550 1.065341570 0.297977690 H17 H 0.592327960 0.115501420 0.340753330 O1 O 0.727078690 0.860929860 0.430355210 O2 O 0.668493770 0.172356220 0.461362190 O3 O 0.811493340 0.331585200 0.205028090 #END data_TH1_02294 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,-z _cell_length_a 17.5346 _cell_length_b 13.4746 _cell_length_c 29.6925 _cell_angle_alpha 90.0 _cell_angle_beta 145.0769 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.258208950 0.313963680 0.252982390 C2 C 0.290553180 0.109898940 0.097023200 C3 C 0.573033490 0.163856920 0.477106440 C4 C 0.275654910 0.322563150 0.174492470 C5 C 0.283369720 0.270282570 0.137175540 C6 C 0.771716370 0.269189000 0.618217310 C7 C 0.373254270 0.164260480 0.335035280 C8 C 0.678476440 0.107254220 0.552193860 C9 C 0.282477020 0.165836640 0.136196750 C10 C 0.572802120 0.268310170 0.476762960 C11 C 0.299613760 0.272408640 0.064239210 C12 C 0.273775910 0.114087500 0.173044360 C13 C 0.131961000 0.270430540 0.212711660 C14 C 0.472308100 0.321223020 0.405209870 C15 C 0.256389760 0.120909370 0.252010300 C16 C 0.266244170 0.164989220 0.209496900 C17 C -0.082756290 0.271768940 0.144400010 C18 C 0.267225460 0.269880030 0.210048340 C19 C 0.026911140 0.323572410 0.179396460 C20 C 0.374179260 0.269151150 0.335516760 C21 C -0.200164070 0.111892470 0.106719860 C22 C 0.471414790 0.112740970 0.404929000 C23 C 0.023779490 0.115104330 0.177974420 C24 C 0.130902130 0.165539620 0.212161110 C25 C -0.085062680 0.167329430 0.143452380 C26 C -0.297747300 0.274834590 0.076015250 C27 C 0.777735670 0.168829310 0.622671640 C28 C 0.299225420 0.172092580 0.061170030 C29 C -0.306229700 0.174551670 0.073112180 N1 N 0.672938190 0.318409090 0.547885930 N2 N 0.291973100 0.321006720 0.100880980 N3 N -0.190004430 0.322964430 0.110388200 H1 H 0.258977790 0.394891220 0.253392920 H2 H 0.672576810 0.393148670 0.547501720 H3 H 0.276421880 0.403172860 0.174917170 H4 H 0.292603600 0.395739530 0.101656890 H5 H 0.273331830 0.033714410 0.171266420 H6 H 0.473033850 0.401833080 0.405590140 H7 H 0.255632990 0.040104150 0.251605680 H8 H 0.027712320 0.404181990 0.179820000 H9 H 0.474403940 0.032344430 0.407194730 H10 H 0.018971150 0.034748870 0.176284010 H11 H -0.188142570 0.397692300 0.111134110 H12 H -0.392806240 0.138656930 0.045502270 H13 H 0.305399970 0.135821770 0.031732830 H14 H 0.857171190 0.132059140 0.679221730 H15 H 0.305974150 0.319831010 0.037941520 H16 H 0.844537960 0.316157890 0.669920760 H17 H -0.375529530 0.322598310 0.051372200 O1 O 0.680433030 0.016178780 0.553726920 O2 O -0.204035360 0.020847950 0.105317420 O3 O 0.289959030 0.018840980 0.095554660 #END data_TH1_02295 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 10.9797 _cell_length_b 34.5322 _cell_length_c 11.3666 _cell_angle_alpha 90.0 _cell_angle_beta 42.0102 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.262388050 0.907542450 0.981381610 C2 C 0.903357130 0.999032710 0.414742670 C3 C 0.518705500 0.802003290 0.914763790 C4 C 0.443065310 0.971445640 0.875852910 C5 C 0.600855150 0.992785930 0.734691930 C6 C 0.422564200 0.767187710 1.196113770 C7 C 0.478335510 0.853908230 0.803709570 C8 C 0.612685640 0.765641160 0.882239760 C9 C 0.736389520 0.976803160 0.564626100 C10 C 0.384020740 0.818664760 1.083469700 C11 C 0.776383430 1.051251490 0.627121130 C12 C 0.712384050 0.939144970 0.537161460 C13 C 0.190904630 0.896904970 0.910692660 C14 C 0.295766070 0.853149860 1.112809000 C15 C 0.510888070 0.877337900 0.668303930 C16 C 0.558473490 0.918273690 0.674778930 C17 C -0.028470810 0.890565980 0.912744500 C18 C 0.423397610 0.934665460 0.844917480 C19 C 0.015514690 0.902001090 0.996813730 C20 C 0.343310590 0.870336670 0.973773910 C21 C 0.059843820 0.862017780 0.653407530 C22 C 0.564323660 0.820248310 0.775321150 C23 C 0.282674300 0.869350080 0.658737380 C24 C 0.325849050 0.880491950 0.740590220 C25 C 0.104625920 0.874186210 0.743371910 C26 C -0.250385240 0.884480650 0.917612150 C27 C 0.553123100 0.749673590 1.037263550 C28 C 0.911754230 1.037596240 0.460541530 C29 C -0.128940780 0.868560900 0.754978400 N1 N 0.339421630 0.800644190 1.220436790 N2 N 0.624876160 1.029848480 0.761327620 N3 N -0.203578980 0.895286110 0.995717520 H1 H 0.158222100 0.920203500 1.112623900 H2 H 0.243009700 0.812616210 1.341042830 H3 H 0.339277640 0.984045620 1.006601720 H4 H 0.527728700 1.041226460 0.883123720 H5 H 0.819209540 0.927666530 0.404726290 H6 H 0.192001060 0.865771740 1.243513820 H7 H 0.614903870 0.864694980 0.537262580 H8 H -0.088213180 0.914610970 1.127545220 H9 H 0.668545050 0.806693010 0.647045100 H10 H 0.381995330 0.856652120 0.528426510 H11 H -0.298598180 0.907012090 1.116906790 H12 H -0.170166460 0.860308840 0.696731870 H13 H 1.029949760 1.055237610 0.357193640 H14 H 0.616369300 0.723218510 1.022242150 H15 H 0.780209390 1.079821530 0.663635030 H16 H 0.376552350 0.755757910 1.312747940 H17 H -0.391178070 0.889562780 0.995037390 O1 O 0.730500520 0.750668860 0.736101610 O2 O 0.173951680 0.847670530 0.505779190 O3 O 1.023101150 0.985601450 0.265518330 #END data_TH1_02296 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,1/2+y,1/2-z 4 1/2-x,-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,1/2-y,1/2+z 8 1/2+x,+y,1/2-z _cell_length_a 21.9779 _cell_length_b 23.0858 _cell_length_c 15.684 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.291462180 0.577339130 0.342890210 C2 C 0.219235070 0.346836460 0.449530090 C3 C 0.459286200 0.536698810 0.213406010 C4 C 0.209025290 0.497318610 0.349989330 C5 C 0.193169260 0.441041430 0.376945090 C6 C 0.482732630 0.576741860 0.048985280 C7 C 0.391881740 0.531339100 0.334784750 C8 C 0.518114390 0.521020440 0.172651540 C9 C 0.235438980 0.406247890 0.420786320 C10 C 0.416147480 0.570984460 0.170368010 C11 C 0.118963070 0.364727830 0.385954350 C12 C 0.293899510 0.428394360 0.437421710 C13 C 0.313024790 0.604899530 0.426126480 C14 C 0.360514110 0.585595420 0.209634840 C15 C 0.370428040 0.513901020 0.423803720 C16 C 0.309455750 0.483309850 0.411157890 C17 C 0.318910640 0.676802250 0.536459540 C18 C 0.266575840 0.517803010 0.367193420 C19 C 0.294449460 0.657488960 0.458363720 C20 C 0.348955020 0.565803240 0.290861590 C21 C 0.387778010 0.662838800 0.663322910 C22 C 0.446157610 0.517123670 0.296361050 C23 C 0.379754140 0.589373380 0.546340520 C24 C 0.355930930 0.570455580 0.470125060 C25 C 0.361668630 0.642922250 0.580915650 C26 C 0.324108440 0.749378660 0.646216000 C27 C 0.526133500 0.543960940 0.086809290 C28 C 0.157422390 0.329065100 0.428353000 C29 C 0.365353430 0.718933910 0.692139480 N1 N 0.429194620 0.590183250 0.088735840 N2 N 0.135677370 0.419124940 0.360647560 N3 N 0.301203060 0.729483780 0.570636780 H1 H 0.258360810 0.603931010 0.308968150 H2 H 0.398262340 0.614711070 0.058059750 H3 H 0.176068250 0.523819790 0.316196290 H4 H 0.105505870 0.444094730 0.329264400 H5 H 0.325391740 0.400528890 0.471290840 H6 H 0.327528960 0.612081720 0.175870260 H7 H 0.403480750 0.487347390 0.457668470 H8 H 0.261480250 0.683967680 0.424555880 H9 H 0.480309260 0.490813760 0.327776150 H10 H 0.412746570 0.564319480 0.582110750 H11 H 0.270603320 0.753655470 0.538718430 H12 H 0.382627110 0.735846920 0.751718300 H13 H 0.142844390 0.286255380 0.447520990 H14 H 0.568024710 0.534070830 0.053681360 H15 H 0.072883710 0.352288400 0.369674940 H16 H 0.487876610 0.594161650 -0.014734750 H17 H 0.306921630 0.791116190 0.666597440 O1 O 0.556305350 0.491160970 0.209113170 O2 O 0.425122370 0.633937710 0.703034530 O3 O 0.255452650 0.315823750 0.487814300 #END data_TH1_02297 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 3/4-y,1/4+x,1/4+z 3 -x,1/2-y,+z 4 1/4+y,1/4-x,1/4+z 5 1/2+x,1/2+y,1/2+z 6 1/4-y,3/4+x,3/4+z 7 1/2-x,-y,1/2+z 8 3/4+y,3/4-x,3/4+z 9 -x,-y,-z 10 1/4+y,3/4-x,3/4-z 11 +x,1/2+y,-z 12 3/4-y,3/4+x,3/4-z 13 1/2-x,1/2-y,1/2-z 14 3/4+y,1/4-x,1/4-z 15 1/2+x,+y,1/2-z 16 1/4-y,1/4+x,1/4-z _cell_length_a 29.6088 _cell_length_b 29.6088 _cell_length_c 12.4961 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.106985470 -0.099539950 0.142828390 C2 C -0.055118050 -0.206165490 0.079304920 C3 C 0.104361210 -0.019399610 -0.145401530 C4 C 0.030595430 -0.129055680 0.215652540 C5 C -0.008359780 -0.155316780 0.197202890 C6 C 0.112989400 0.074309220 -0.138883610 C7 C 0.101146170 -0.090706130 -0.051823100 C8 C 0.103167110 0.006082120 -0.247906470 C9 C -0.014182140 -0.178368010 0.099667960 C10 C 0.109722070 0.003035130 -0.046916100 C11 C -0.079673610 -0.184010550 0.259361960 C12 C 0.019459930 -0.174863210 0.020555990 C13 C 0.144650510 -0.133586370 0.121089450 C14 C 0.110814140 -0.021469890 0.049798010 C15 C 0.097033200 -0.141811380 -0.038140490 C16 C 0.057501370 -0.149246440 0.038420880 C17 C 0.212842540 -0.175114080 0.154862840 C18 C 0.062932590 -0.126270230 0.136725990 C19 C 0.180875270 -0.142507730 0.186889870 C20 C 0.106551070 -0.067762450 0.046532150 C21 C 0.241370290 -0.232693750 0.022546980 C22 C 0.100089930 -0.066733620 -0.146138250 C23 C 0.170497870 -0.188381910 -0.008350330 C24 C 0.139265590 -0.156567140 0.022775460 C25 C 0.207877100 -0.198240240 0.057162460 C26 C 0.281224490 -0.216315730 0.190290880 C27 C 0.107934090 0.054826090 -0.236215160 C28 C -0.087347770 -0.207001650 0.167439240 C29 C 0.278445980 -0.239741790 0.097427270 N1 N 0.113915530 0.049619300 -0.046444070 N2 N -0.041529320 -0.158820590 0.274897390 N3 N 0.249664290 -0.184883380 0.219163440 H1 H 0.111156310 -0.081818310 0.218687980 H2 H 0.117748920 0.065602430 0.024116040 H3 H 0.034762620 -0.111397030 0.291201690 H4 H -0.037294360 -0.142296310 0.344623820 H5 H 0.013967390 -0.193010240 -0.053652230 H6 H 0.114967860 -0.003832150 0.125378830 H7 H 0.092866740 -0.159503360 -0.113888540 H8 H 0.185021390 -0.124847430 0.262443350 H9 H 0.096011210 -0.082995890 -0.223254660 H10 H 0.167643270 -0.206764350 -0.083064420 H11 H 0.253150480 -0.168294860 0.289036890 H12 H 0.303961740 -0.264393640 0.076832830 H13 H -0.117866940 -0.226636940 0.157568980 H14 H 0.107330140 0.075285610 -0.307901760 H15 H -0.103217950 -0.184233640 0.325703900 H16 H 0.116579250 0.110457240 -0.128616750 H17 H 0.308511770 -0.221091020 0.246906590 O1 O 0.098509070 -0.012858140 -0.334585530 O2 O 0.237645280 -0.253209760 -0.062353530 O3 O -0.060824230 -0.226504920 -0.005215580 #END data_TH1_02298 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 +z,+x,+y 3 +y,+z,+x 4 -x,-y,-z 5 -z,-x,-y 6 -y,-z,-x _cell_length_a 17.233 _cell_length_b 17.233 _cell_length_c 17.233 _cell_angle_alpha 106.6943 _cell_angle_beta 106.6943 _cell_angle_gamma 106.6943 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.302347260 0.713284540 0.745727980 C2 C 0.607474390 0.885490360 0.684135940 C3 C 0.269349060 0.942619080 0.890511530 C4 C 0.376651980 0.726819030 0.636437920 C5 C 0.452122890 0.770298440 0.624121380 C6 C 0.105864710 0.954873760 0.842232100 C7 C 0.357929050 0.859897390 0.864838300 C8 C 0.262797860 1.023617870 0.943434350 C9 C 0.527499390 0.839159650 0.696314450 C10 C 0.194974790 0.873358280 0.817563470 C11 C 0.525369660 0.786776630 0.526624140 C12 C 0.526590150 0.864150870 0.781191120 C13 C 0.341572180 0.683461910 0.817460650 C14 C 0.201947120 0.796844210 0.767855540 C15 C 0.440816800 0.840368750 0.880257080 C16 C 0.452988450 0.821792000 0.793336150 C17 C 0.354239310 0.582787490 0.887197370 C18 C 0.377730450 0.752737580 0.720275430 C19 C 0.310155030 0.599426180 0.815165580 C20 C 0.282725230 0.790823760 0.791735770 C21 C 0.476267110 0.634167470 1.036750670 C22 C 0.350998880 0.934525400 0.913279780 C23 C 0.459755220 0.736114660 0.960818700 C24 C 0.416810370 0.752476990 0.890576690 C25 C 0.429234210 0.650923790 0.960409560 C26 C 0.365675820 0.480839900 0.955838080 C27 C 0.174743750 1.023812510 0.913060230 C28 C 0.599946980 0.853434550 0.593163360 C29 C 0.438082770 0.543351400 1.028200430 N1 N 0.114711450 0.881513710 0.795314600 N2 N 0.453203980 0.745863420 0.540668500 N3 N 0.324350010 0.499019030 0.886983920 H1 H 0.244300030 0.660014150 0.689333120 H2 H 0.061580640 0.831874510 0.743094030 H3 H 0.318817660 0.673756340 0.580282050 H4 H 0.399195480 0.696577890 0.489106640 H5 H 0.585647820 0.917399590 0.835385780 H6 H 0.144145570 0.743766290 0.711676640 H7 H 0.498773850 0.893563430 0.936565230 H8 H 0.252330330 0.546381080 0.758984570 H9 H 0.406991280 0.988994600 0.969787070 H10 H 0.517644790 0.787128090 1.018150940 H11 H 0.270676180 0.450364850 0.834530630 H12 H 0.469293210 0.526900860 1.081605000 H13 H 0.655951240 0.884485650 0.579925630 H14 H 0.165628690 1.080946020 0.948822660 H15 H 0.518558740 0.762068720 0.458641620 H16 H 0.039983950 0.953828400 0.818696080 H17 H 0.336375100 0.413039380 0.948308950 O1 O 0.326880010 1.084734280 1.007245970 O2 O 0.541746360 0.692698080 1.101203500 O3 O 0.673831260 0.945699640 0.746232430 #END data_TH1_02299 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 15.7044 _cell_length_b 18.9721 _cell_length_c 17.307 _cell_angle_alpha 90.0 _cell_angle_beta 81.9178 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.238157140 0.986945520 0.741589420 C2 C -0.081920660 0.898923010 0.924866400 C3 C 0.356204530 1.093198100 0.919697640 C4 C 0.128756300 0.887731760 0.785634780 C5 C 0.050562030 0.868366300 0.830991520 C6 C 0.523937050 1.062560870 0.944192960 C7 C 0.237085240 1.072083410 0.848354250 C8 C 0.392808930 1.131887600 0.982125780 C9 C 0.000650130 0.918723480 0.876803530 C10 C 0.404736120 1.042162500 0.873721380 C11 C -0.053856610 0.779004780 0.874524070 C12 C 0.029856340 0.988847580 0.876778520 C13 C 0.209832540 1.047662700 0.693111280 C14 C 0.369379680 1.005802350 0.814673430 C15 C 0.147105060 1.081026430 0.825768210 C16 C 0.106159100 1.007843260 0.832549250 C17 C 0.197201380 1.114444570 0.577401630 C18 C 0.155664150 0.956756420 0.786797480 C19 C 0.228376080 1.054911550 0.613349570 C20 C 0.286515830 1.020958850 0.802596190 C21 C 0.114638830 1.228754720 0.584973970 C22 C 0.271700690 1.107521360 0.905957630 C23 C 0.129980830 1.156869530 0.703623980 C24 C 0.160357500 1.098801230 0.738809800 C25 C 0.147860450 1.165755050 0.622232670 C26 C 0.185381220 1.180486920 0.460778570 C27 C 0.480771890 1.112205300 0.990431560 C28 C -0.104870230 0.824795740 0.919819220 C29 C 0.137618260 1.231724700 0.500464490 N1 N 0.487878130 1.028178690 0.887380920 N2 N 0.021665720 0.799394030 0.831147850 N3 N 0.214701510 1.123333720 0.497316760 H1 H 0.276327580 0.947506360 0.706304910 H2 H 0.522488170 0.991641470 0.854413350 H3 H 0.166797920 0.848463560 0.750482390 H4 H 0.057484550 0.763448550 0.798328380 H5 H -0.010038310 1.026347820 0.912666470 H6 H 0.407376250 0.966513560 0.779513130 H7 H 0.108995440 1.120404490 0.861004400 H8 H 0.266403360 1.015619840 0.578221080 H9 H 0.236028320 1.147099700 0.942345370 H10 H 0.091836040 1.197304590 0.736488490 H11 H 0.250019430 1.086554520 0.465352730 H12 H 0.115373930 1.276308570 0.469875970 H13 H -0.164258690 0.807043200 0.953471360 H14 H 0.511074140 1.138477170 1.034885260 H15 H -0.069844560 0.723756130 0.870027450 H16 H 0.589307820 1.047245180 0.949497930 H17 H 0.203085890 1.181785740 0.398004960 O1 O 0.351521400 1.176555260 1.022845320 O2 O 0.071532580 1.274085360 0.623050380 O3 O -0.126341500 0.942049570 0.965213380 #END data_TH1_02300 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,+z 3 1/4-x,1/4+y,1/4+z 4 1/4+x,1/4-y,1/4+z 5 +x,1/2+y,1/2+z 6 -x,1/2-y,1/2+z 7 1/4-x,3/4+y,3/4+z 8 1/4+x,3/4-y,3/4+z 9 1/2+x,+y,1/2+z 10 1/2-x,-y,1/2+z 11 3/4-x,1/4+y,3/4+z 12 3/4+x,1/4-y,3/4+z 13 1/2+x,1/2+y,+z 14 1/2-x,1/2-y,+z 15 3/4-x,3/4+y,1/4+z 16 3/4+x,3/4-y,1/4+z _cell_length_a 17.2531 _cell_length_b 35.212 _cell_length_c 17.666 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.540265950 0.672710730 0.261242540 C2 C 0.574215150 0.806555080 0.449657350 C3 C 0.603829600 0.719925040 0.044636930 C4 C 0.597316430 0.704411640 0.381225710 C5 C 0.604208470 0.737546630 0.425532850 C6 C 0.714397290 0.685190100 -0.047254350 C7 C 0.530094610 0.720560570 0.160853720 C8 C 0.622884030 0.737774960 -0.029344000 C9 C 0.567367870 0.771436220 0.403389330 C10 C 0.640530790 0.686236120 0.068173050 C11 C 0.655186130 0.768908660 0.535740440 C12 C 0.523445340 0.771837730 0.336272800 C13 C 0.452373000 0.668447050 0.255142080 C14 C 0.622002410 0.669554080 0.138438470 C15 C 0.471607390 0.734987890 0.219061090 C16 C 0.516657230 0.739525680 0.292956620 C17 C 0.329273800 0.636766430 0.261219400 C18 C 0.553943530 0.705678330 0.315838910 C19 C 0.410529530 0.635943990 0.269598060 C20 C 0.567375710 0.686724860 0.183810930 C21 C 0.205714580 0.671474120 0.229409600 C22 C 0.548249510 0.736801240 0.092253430 C23 C 0.335717960 0.703023970 0.224081620 C24 C 0.415028630 0.702273420 0.232225770 C25 C 0.291370140 0.670265420 0.238436990 C26 C 0.206616490 0.604482450 0.267667170 C27 C 0.681277160 0.717535820 -0.073240340 C28 C 0.621264760 0.802392410 0.517673690 C29 C 0.166613800 0.635735710 0.245958910 N1 N 0.695205400 0.669694340 0.021193140 N2 N 0.647408920 0.737240150 0.491600860 N3 N 0.285480040 0.604571460 0.275299290 H1 H 0.569050370 0.646604920 0.278923180 H2 H 0.721393410 0.645589310 0.038146660 H3 H 0.625980390 0.678402660 0.398815130 H4 H 0.673723310 0.712960660 0.507334840 H5 H 0.495812430 0.798370610 0.320780900 H6 H 0.650659190 0.643550900 0.156073260 H7 H 0.442871780 0.761055120 0.201404320 H8 H 0.439219440 0.609944610 0.287203510 H9 H 0.521039320 0.762719590 0.072500690 H10 H 0.304807020 0.728355010 0.206629080 H11 H 0.312722090 0.580633050 0.291593940 H12 H 0.104214280 0.634761820 0.240427550 H13 H 0.628513370 0.826948030 0.553764050 H14 H 0.697703340 0.729091960 -0.127648600 H15 H 0.690329670 0.765272100 0.586028940 H16 H 0.757869120 0.669762760 -0.079057600 H17 H 0.178577770 0.577686960 0.280201290 O1 O 0.591539800 0.767147900 -0.050865530 O2 O 0.171593290 0.700399930 0.209577210 O3 O 0.542555470 0.836383560 0.431297700 #END data_TH1_02301 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,+z 3 1/4-x,1/4+y,1/4+z 4 1/4+x,1/4-y,1/4+z 5 +x,1/2+y,1/2+z 6 -x,1/2-y,1/2+z 7 1/4-x,3/4+y,3/4+z 8 1/4+x,3/4-y,3/4+z 9 1/2+x,+y,1/2+z 10 1/2-x,-y,1/2+z 11 3/4-x,1/4+y,3/4+z 12 3/4+x,1/4-y,3/4+z 13 1/2+x,1/2+y,+z 14 1/2-x,1/2-y,+z 15 3/4-x,3/4+y,1/4+z 16 3/4+x,3/4-y,1/4+z _cell_length_a 19.6966 _cell_length_b 72.5438 _cell_length_c 8.4754 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.474674940 0.192798260 0.429848490 C2 C 0.758527540 0.171848570 0.399603780 C3 C 0.381720730 0.141151600 0.299545740 C4 C 0.593129280 0.191569900 0.562086000 C5 C 0.661811930 0.186266720 0.550287580 C6 C 0.278413060 0.125558680 0.480427750 C7 C 0.461880750 0.165865090 0.257496130 C8 C 0.351983340 0.123316030 0.247566180 C9 C 0.686203020 0.177502590 0.413401210 C10 C 0.358512400 0.150056340 0.436876500 C11 C 0.773226720 0.184622940 0.665504460 C12 C 0.641047880 0.174087310 0.288096950 C13 C 0.465811620 0.204588000 0.281929490 C14 C 0.387072870 0.166967000 0.485046710 C15 C 0.518484720 0.176617760 0.175561640 C16 C 0.573996630 0.179252860 0.299406630 C17 C 0.433490020 0.231044260 0.129096510 C18 C 0.550156910 0.188044910 0.437528390 C19 C 0.438014910 0.221991440 0.275936140 C20 C 0.438105630 0.174664150 0.395644320 C21 C 0.452489030 0.231863810 -0.164932870 C22 C 0.433943400 0.149361100 0.210657990 C23 C 0.485149870 0.204662260 0.000507540 C24 C 0.489603970 0.195805400 0.143718730 C25 C 0.456994780 0.222453070 -0.009419480 C26 C 0.400718530 0.257680830 -0.021683680 C27 C 0.298380620 0.116286800 0.349712190 C28 C 0.799916660 0.176152710 0.537306750 C29 C 0.422351850 0.250200530 -0.159200670 N1 N 0.307114790 0.141943590 0.524113010 N2 N 0.706364870 0.189605630 0.673422280 N3 N 0.405800480 0.248552000 0.118961250 H1 H 0.456309540 0.199580290 0.536447600 H2 H 0.290586010 0.148339390 0.622334710 H3 H 0.574814580 0.198325120 0.668247400 H4 H 0.688801810 0.195877350 0.771259980 H5 H 0.661398090 0.167315730 0.184356440 H6 H 0.368795820 0.173727380 0.591219290 H7 H 0.536821440 0.169844640 0.069129170 H8 H 0.419722190 0.228742480 0.382137510 H9 H 0.450674190 0.142159950 0.105552150 H10 H 0.502776490 0.198424420 -0.108255530 H11 H 0.389013270 0.254673150 0.218222940 H12 H 0.417626920 0.257772180 -0.268578930 H13 H 0.853028580 0.172380860 0.534626150 H14 H 0.274677940 0.103349310 0.318284760 H15 H 0.803177760 0.187933360 0.768875830 H16 H 0.238686470 0.120554150 0.557726500 H17 H 0.378204950 0.271281950 -0.015102910 O1 O 0.371534500 0.115334990 0.128216580 O2 O 0.472679770 0.224602740 -0.287043180 O3 O 0.780764010 0.164186690 0.281265180 #END data_TH1_02302 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,+z 3 1/4-x,1/4+y,1/4+z 4 1/4+x,1/4-y,1/4+z 5 +x,1/2+y,1/2+z 6 -x,1/2-y,1/2+z 7 1/4-x,3/4+y,3/4+z 8 1/4+x,3/4-y,3/4+z 9 1/2+x,+y,1/2+z 10 1/2-x,-y,1/2+z 11 3/4-x,1/4+y,3/4+z 12 3/4+x,1/4-y,3/4+z 13 1/2+x,1/2+y,+z 14 1/2-x,1/2-y,+z 15 3/4-x,3/4+y,1/4+z 16 3/4+x,3/4-y,1/4+z _cell_length_a 45.6437 _cell_length_b 23.427 _cell_length_c 11.0943 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.869107240 0.607255270 0.487080710 C2 C 0.915938080 0.650135510 0.964510110 C3 C 0.794436760 0.503343790 0.580189660 C4 C 0.887723450 0.679306140 0.646713140 C5 C 0.899081620 0.688005500 0.763466510 C6 C 0.738652020 0.527833210 0.491971790 C7 C 0.845928170 0.526586460 0.590797490 C8 C 0.769698540 0.465683070 0.616001290 C9 C 0.903966990 0.641487140 0.841197070 C10 C 0.789976030 0.550399040 0.503475310 C11 C 0.916634630 0.752339610 0.916171280 C12 C 0.897351260 0.586022190 0.800814500 C13 C 0.890766330 0.564047360 0.435164480 C14 C 0.813595750 0.585820530 0.470088120 C15 C 0.877933390 0.520552440 0.629006330 C16 C 0.886263210 0.577450890 0.686894860 C17 C 0.924261450 0.524260760 0.290932030 C18 C 0.881462280 0.624537450 0.609731760 C19 C 0.904831600 0.568062010 0.325684390 C20 C 0.841149490 0.573702580 0.513692530 C21 C 0.949682890 0.430659090 0.331147810 C22 C 0.822849170 0.492059800 0.623284070 C23 C 0.914545100 0.474217900 0.478164730 C24 C 0.895572790 0.516926400 0.512228940 C25 C 0.929243150 0.477107950 0.366831540 C26 C 0.957720210 0.485187270 0.145217120 C27 C 0.741442820 0.481951480 0.565359850 C28 C 0.921842320 0.709508560 0.995325350 C29 C 0.963482870 0.438731430 0.213912730 N1 N 0.761990380 0.561397720 0.461212300 N2 N 0.905606460 0.742540780 0.803467250 N3 N 0.938754630 0.526986040 0.181416180 H1 H 0.865406110 0.643601090 0.427588360 H2 H 0.758848870 0.595089200 0.406329970 H3 H 0.884032700 0.715497530 0.587426870 H4 H 0.902091980 0.775763500 0.747700620 H5 H 0.901357480 0.551122270 0.862815450 H6 H 0.809919500 0.622028520 0.410831620 H7 H 0.881626750 0.484262200 0.688412700 H8 H 0.901138630 0.604269070 0.266443150 H9 H 0.825557190 0.455515610 0.682172620 H10 H 0.918851100 0.437365010 0.534530490 H11 H 0.935156930 0.560763890 0.127249200 H12 H 0.978598420 0.406384010 0.182755250 H13 H 0.930578250 0.718640740 1.083869850 H14 H 0.722553980 0.456228720 0.588038450 H15 H 0.920886460 0.796698510 0.937441930 H16 H 0.717844420 0.540576020 0.453499810 H17 H 0.967760300 0.491918820 0.057901100 O1 O 0.773139220 0.424462940 0.682821090 O2 O 0.954312410 0.389191820 0.396042710 O3 O 0.920342580 0.610134970 1.033637350 #END data_TH1_02303 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 3/4-y,1/4+x,1/4+z 3 -x,1/2-y,+z 4 1/4+y,1/4-x,1/4+z 5 1/2+x,1/2+y,1/2+z 6 1/4-y,3/4+x,3/4+z 7 1/2-x,-y,1/2+z 8 3/4+y,3/4-x,3/4+z 9 -x,-y,-z 10 1/4+y,3/4-x,3/4-z 11 +x,1/2+y,-z 12 3/4-y,3/4+x,3/4-z 13 1/2-x,1/2-y,1/2-z 14 3/4+y,1/4-x,1/4-z 15 1/2+x,+y,1/2-z 16 1/4-y,1/4+x,1/4-z _cell_length_a 33.1004 _cell_length_b 33.1004 _cell_length_c 10.155 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C -0.133804920 0.333086200 0.203244170 C2 C -0.302108500 0.380580050 0.168111660 C3 C -0.133952490 0.277459760 0.587403430 C4 C -0.201056080 0.333455000 0.072892550 C5 C -0.241873790 0.345546550 0.067978280 C6 C -0.101942290 0.200543350 0.627485100 C7 C -0.149083170 0.332581900 0.439556430 C8 C -0.135008160 0.260150580 0.722486670 C9 C -0.259099790 0.367661090 0.172197820 C10 C -0.117213280 0.255694510 0.481572930 C11 C -0.305330470 0.347108510 -0.047242670 C12 C -0.235004520 0.377578630 0.281695210 C13 C -0.112338340 0.373270540 0.227283500 C14 C -0.116366500 0.272406570 0.353887280 C15 C -0.164920830 0.373935110 0.397172300 C16 C -0.195161510 0.365801290 0.286663620 C17 C -0.063499160 0.425837860 0.192376520 C18 C -0.178234250 0.343606930 0.181334740 C19 C -0.079872840 0.388004870 0.157402190 C20 C -0.132183250 0.310405440 0.334141830 C21 C -0.063022910 0.488192840 0.334861120 C22 C -0.149882050 0.316223300 0.564114080 C23 C -0.113209550 0.432402590 0.366629970 C24 C -0.129228370 0.395482050 0.332638240 C25 C -0.080033830 0.448262030 0.297080530 C26 C -0.014307880 0.478110290 0.155704650 C27 C -0.117583120 0.219853540 0.733449050 C28 C -0.323735370 0.368408330 0.049556740 C29 C -0.028764430 0.501184570 0.255263360 N1 N -0.101561080 0.217553370 0.504794090 N2 N -0.265663060 0.335822510 -0.039635490 N3 N -0.030848560 0.441520050 0.124119670 H1 H -0.120761870 0.315960900 0.121952840 H2 H -0.089597930 0.202033700 0.428925700 H3 H -0.188052640 0.316395480 -0.008056540 H4 H -0.253275500 0.319995200 -0.114091850 H5 H -0.249163550 0.394621120 0.360300790 H6 H -0.103377780 0.255359530 0.272885070 H7 H -0.177945230 0.391031720 0.478345160 H8 H -0.066886440 0.370937900 0.076440790 H9 H -0.162550460 0.332198800 0.647648690 H10 H -0.125241280 0.450402070 0.446720570 H11 H -0.019065290 0.425423130 0.049236450 H12 H -0.015015580 0.530004450 0.277853810 H13 H -0.355172050 0.376887610 0.040637070 H14 H -0.117441850 0.205587150 0.829264400 H15 H -0.320901290 0.337803560 -0.136021190 H16 H -0.088870180 0.170604390 0.633713350 H17 H 0.011110700 0.487258270 0.095507030 O1 O -0.149481090 0.278644430 0.816036790 O2 O -0.077003510 0.508197730 0.425868560 O3 O -0.317686820 0.399866400 0.258003650 #END data_TH1_02304 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,-z _cell_length_a 11.1989 _cell_length_b 16.8606 _cell_length_c 13.9528 _cell_angle_alpha 90.0 _cell_angle_beta 127.4585 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.828113510 0.229592180 0.419089060 C2 C 0.201779110 0.202905310 0.225075030 C3 C 1.015140530 0.322603050 0.772600000 C4 C 0.586225260 0.144617260 0.313672150 C5 C 0.434071030 0.140444060 0.267492340 C6 C 1.266433800 0.253731190 0.981019010 C7 C 0.833262940 0.324057390 0.555223270 C8 C 1.073600240 0.357800310 0.891480570 C9 C 0.362186040 0.206600150 0.273480010 C10 C 1.084489400 0.255995450 0.764676820 C11 C 0.205325520 0.065192430 0.169955210 C12 C 0.444319380 0.277168310 0.326300450 C13 C 0.827358010 0.301592020 0.352257750 C14 C 1.028109590 0.223116340 0.651463120 C15 C 0.697865440 0.352710070 0.431276150 C16 C 0.592831500 0.281348880 0.371423020 C17 C 0.877164200 0.376247290 0.233477570 C18 C 0.663673960 0.214480930 0.364832360 C19 C 0.887247270 0.304817160 0.290556940 C20 C 0.903967210 0.257163870 0.548530600 C21 C 0.795695870 0.518962560 0.179503770 C22 C 0.888450180 0.356070080 0.665799250 C23 C 0.746862950 0.438174580 0.303070530 C24 C 0.756607300 0.368509660 0.358840350 C25 C 0.807000000 0.443316260 0.239338270 C26 C 0.928232120 0.449912140 0.114442310 C27 C 1.205093440 0.317680360 0.994940960 C28 C 0.129569790 0.126578680 0.172862670 C29 C 0.862290740 0.516516750 0.116606500 N1 N 1.209145310 0.223188050 0.869936710 N2 N 0.352966080 0.071072330 0.215486250 N3 N 0.936256340 0.381486170 0.170703840 H1 H 0.882714540 0.177980410 0.413985160 H2 H 1.258590420 0.175530610 0.864055490 H3 H 0.640656300 0.093221240 0.308609920 H4 H 0.404629620 0.023807720 0.211303920 H5 H 0.385751810 0.327029170 0.329541550 H6 H 1.082459450 0.171707240 0.646335440 H7 H 0.643349720 0.404241590 0.436380850 H8 H 0.941635530 0.253398680 0.285497240 H9 H 0.837642700 0.407315160 0.674959040 H10 H 0.693581130 0.490847510 0.305908100 H11 H 0.986413190 0.333423480 0.166628140 H12 H 0.857738050 0.569740780 0.071214140 H13 H 0.012776560 0.120068650 0.136091210 H14 H 1.253023910 0.340445880 1.084058960 H15 H 0.153572420 0.008060530 0.131529930 H16 H 1.364100090 0.223153370 1.056791650 H17 H 0.978293490 0.446967440 0.068192110 O1 O 1.014691490 0.415849580 0.900278580 O2 O 0.734999790 0.578097530 0.183605570 O3 O 0.137112710 0.259928460 0.229479350 #END data_TH1_02305 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,+y,1/2-z 4 1/2-x,1/2-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,-y,1/2+z 8 1/2+x,1/2+y,1/2-z _cell_length_a 22.6188 _cell_length_b 20.4419 _cell_length_c 13.1753 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.248120060 0.775726710 0.324123600 C2 C 0.159490670 0.929447520 0.661349950 C3 C 0.385946000 0.667869200 0.476479690 C4 C 0.159435940 0.815275160 0.432272950 C5 C 0.139591500 0.853228560 0.514885340 C6 C 0.394313090 0.532230910 0.460113270 C7 C 0.335750900 0.768350900 0.433149440 C8 C 0.434605840 0.633875440 0.531052300 C9 C 0.179899040 0.889245880 0.574055420 C10 C 0.344838120 0.632710350 0.417691360 C11 C 0.059462610 0.891961740 0.618727450 C12 C 0.240433060 0.886891220 0.549665740 C13 C 0.282386010 0.826141610 0.261955590 C14 C 0.298876400 0.665452840 0.366251100 C15 C 0.323525410 0.841845350 0.432304530 C16 C 0.259881530 0.849873370 0.469066360 C17 C 0.311345000 0.886255220 0.113464270 C18 C 0.218938270 0.813937210 0.410253610 C19 C 0.276120220 0.837715880 0.159555390 C20 C 0.294764060 0.732460030 0.374360580 C21 C 0.389704230 0.973704840 0.123309590 C22 C 0.380583000 0.736311740 0.483299770 C23 C 0.357705340 0.909443340 0.275571740 C24 C 0.323365220 0.862085270 0.320684300 C25 C 0.352318670 0.922398000 0.171080050 C26 C 0.339679490 0.945853180 -0.036207060 C27 C 0.435263660 0.563091200 0.517846140 C28 C 0.095863880 0.927707130 0.678618730 C29 C 0.379883980 0.982324980 0.014802020 N1 N 0.350227630 0.565359050 0.411125550 N2 N 0.080048360 0.855628580 0.539084250 N3 N 0.306145400 0.899107210 0.010646760 H1 H 0.216510630 0.748007710 0.278777690 H2 H 0.320765410 0.540299950 0.369017430 H3 H 0.127965690 0.787656020 0.387087360 H4 H 0.051285930 0.829815820 0.496647430 H5 H 0.270329750 0.915160040 0.596689700 H6 H 0.267380780 0.637862860 0.321074600 H7 H 0.355087360 0.869518340 0.477587230 H8 H 0.244633460 0.810093900 0.114407880 H9 H 0.412929610 0.761956050 0.529152250 H10 H 0.389650760 0.938105060 0.317809080 H11 H 0.276799690 0.873186570 -0.030433200 H12 H 0.405752670 1.018940250 -0.024428700 H13 H 0.078224750 0.955953920 0.741076670 H14 H 0.469607200 0.535503040 0.555665070 H15 H 0.012087610 0.890074140 0.630374820 H16 H 0.394091020 0.479693790 0.449415000 H17 H 0.331771160 0.951558990 -0.116806800 O1 O 0.470874170 0.663655630 0.582707230 O2 O 0.425693700 1.005728130 0.172236770 O3 O 0.193941420 0.961176060 0.713872000 #END data_TH1_02306 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,1/2+y,1/2-z 4 1/2-x,-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,1/2-y,1/2+z 8 1/2+x,+y,1/2-z _cell_length_a 13.4445 _cell_length_b 27.7358 _cell_length_c 22.7367 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.020888960 0.719999040 0.640872860 C2 C -0.172959540 0.561529390 0.761507380 C3 C -0.122518250 0.840046790 0.726670410 C4 C 0.034800380 0.639960060 0.698964140 C5 C -0.015040290 0.602047750 0.727918240 C6 C -0.012760420 0.915602290 0.774875320 C7 C -0.126459490 0.763960060 0.675045450 C8 C -0.176884000 0.880271780 0.755587100 C9 C -0.119580850 0.601321840 0.731095640 C10 C -0.017966480 0.839845910 0.723512150 C11 C -0.007981440 0.527659050 0.782101230 C12 C -0.173897370 0.639022170 0.704940760 C13 C -0.028111560 0.719109890 0.580262660 C14 C 0.032812920 0.801517920 0.695978350 C15 C -0.172395780 0.719505920 0.646135010 C16 C -0.125378930 0.676054910 0.676665470 C17 C -0.036013870 0.717810300 0.474760700 C18 C -0.020364620 0.676347170 0.673787790 C19 C 0.020550720 0.718604360 0.526973010 C20 C -0.021444900 0.764202330 0.672170950 C21 C -0.201069740 0.716698580 0.422193160 C22 C -0.175895050 0.801400150 0.701933590 C23 C -0.188216390 0.718063830 0.532082610 C24 C -0.133130730 0.718841570 0.583087090 C25 C -0.140634890 0.717534480 0.476958660 C26 C -0.042199920 0.716523330 0.369063030 C27 C -0.113088780 0.918004860 0.779406360 C28 C -0.108244750 0.524791830 0.786733100 C29 C -0.142926950 0.716221430 0.368094460 N1 N 0.034360140 0.877927200 0.747897200 N2 N 0.038214490 0.564903360 0.753710500 N3 N 0.010605520 0.717292990 0.420449430 H1 H 0.101913320 0.720206810 0.638669430 H2 H 0.109165910 0.877709670 0.745586280 H3 H 0.115505740 0.640181710 0.696760800 H4 H 0.113010410 0.565497280 0.751386640 H5 H -0.254273130 0.637414060 0.708157960 H6 H 0.113518560 0.801709460 0.693773330 H7 H -0.253297290 0.719300280 0.648339390 H8 H 0.101258060 0.718814720 0.524793610 H9 H -0.256306410 0.802627560 0.705089360 H10 H -0.268842300 0.717836950 0.532281320 H11 H 0.085472350 0.717492150 0.418980370 H12 H -0.182576820 0.715614410 0.326711610 H13 H -0.142581040 0.494861330 0.809481170 H14 H -0.148167550 0.948295380 0.801020740 H15 H 0.041291740 0.500713840 0.800548140 H16 H 0.035839000 0.943283700 0.792296830 H17 H 0.002253200 0.716177100 0.329332960 O1 O -0.268006390 0.881101560 0.758802760 O2 O -0.292353440 0.716461780 0.423186050 O3 O -0.264055570 0.560255050 0.764767100 #END data_TH1_02307 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,+y,1/2-z 4 1/2-x,1/2-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,-y,1/2+z 8 1/2+x,1/2+y,1/2-z _cell_length_a 22.0808 _cell_length_b 21.6792 _cell_length_c 12.3737 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.244800590 0.719801950 0.302724960 C2 C 0.084703170 0.545129040 0.092019270 C3 C 0.312055740 0.605820970 0.562067250 C4 C 0.209570310 0.665062710 0.127626270 C5 C 0.169856960 0.622231360 0.079342130 C6 C 0.435734030 0.594650560 0.602779390 C7 C 0.230861500 0.649339790 0.455778870 C8 C 0.332017800 0.565730880 0.652840380 C9 C 0.126823120 0.590398800 0.142040530 C10 C 0.354371120 0.637591760 0.497737430 C11 C 0.134734690 0.569557560 -0.079810250 C12 C 0.123924320 0.601884220 0.253853900 C13 C 0.200639200 0.763139570 0.359878890 C14 C 0.334930670 0.675491370 0.411876260 C15 C 0.165672150 0.661564700 0.420411110 C16 C 0.162649670 0.643669500 0.301118410 C17 C 0.156291310 0.859918940 0.411356930 C18 C 0.205653340 0.675329390 0.237228910 C19 C 0.200351500 0.826543500 0.353187010 C20 C 0.273827110 0.680994220 0.391800600 C21 C 0.066528640 0.863709270 0.537043620 C22 C 0.249918610 0.612371630 0.539549770 C23 C 0.114660770 0.764179770 0.480551740 C24 C 0.157632150 0.731529550 0.423837740 C25 C 0.113207000 0.829006280 0.475343320 C26 C 0.112596000 0.957355690 0.461873290 C27 C 0.397438700 0.562866730 0.667668710 C28 C 0.092351660 0.537430420 -0.024194470 C29 C 0.069916440 0.930487030 0.524841470 N1 N 0.415490590 0.631053210 0.520089450 N2 N 0.172612850 0.610821780 -0.030669850 N3 N 0.154753430 0.923718100 0.406395780 H1 H 0.277972720 0.744212570 0.253391960 H2 H 0.445689240 0.653829220 0.473957090 H3 H 0.242620180 0.689386040 0.078517110 H4 H 0.203441980 0.633648290 -0.075375510 H5 H 0.090304070 0.576629990 0.299870950 H6 H 0.367956270 0.699814850 0.362715220 H7 H 0.132553360 0.637187140 0.469670460 H8 H 0.233402400 0.850844330 0.304045900 H9 H 0.218494850 0.587308720 0.590560340 H10 H 0.080879510 0.741759630 0.530529250 H11 H 0.185625350 0.945741890 0.360562220 H12 H 0.037177240 0.958369570 0.567741370 H13 H 0.063050730 0.505101160 -0.065398820 H14 H 0.414857530 0.534443790 0.732429750 H15 H 0.141078860 0.564460890 -0.166153660 H16 H 0.484458850 0.593094440 0.612556190 H17 H 0.115819580 1.006880650 0.451822100 O1 O 0.295829340 0.537639460 0.709834320 O2 O 0.028589010 0.837605700 0.593307370 O3 O 0.046884170 0.516897070 0.145308440 #END data_TH1_02308 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,+y,1/2-z 4 1/2-x,1/2-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,-y,1/2+z 8 1/2+x,1/2+y,1/2-z _cell_length_a 14.8072 _cell_length_b 9.9332 _cell_length_c 35.1058 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.038337960 0.971809890 0.374517550 C2 C -0.018402520 0.394219440 0.371465120 C3 C 0.270806410 1.000657870 0.300905820 C4 C -0.069702810 0.769826550 0.364529020 C5 C -0.080818570 0.628857620 0.364057260 C6 C 0.275192670 1.180083170 0.239880490 C7 C 0.190757030 0.905904550 0.354525060 C8 C 0.353182130 1.005248920 0.276712780 C9 C -0.007493040 0.543029610 0.371876680 C10 C 0.196400400 1.084707090 0.293360820 C11 C -0.177068970 0.436376510 0.355192180 C12 C 0.077305750 0.599839770 0.380192340 C13 C 0.078133720 0.994803270 0.414134730 C14 C 0.118636040 1.079518960 0.316494040 C15 C 0.174949860 0.815375960 0.389065370 C16 C 0.088281120 0.737402080 0.380664040 C17 C 0.092558280 1.095379090 0.476040260 C18 C 0.014087880 0.822460560 0.372763250 C19 C 0.048083650 1.086767710 0.440609410 C20 C 0.116505540 0.990864600 0.346637850 C21 C 0.213989270 1.019530250 0.521556090 C22 C 0.266601350 0.911110600 0.331917130 C23 C 0.195685250 0.918382300 0.456655740 C24 C 0.152363240 0.909841760 0.422059260 C25 C 0.166556670 1.011360780 0.484292170 C26 C 0.105793880 1.197513900 0.537899900 C27 C 0.348999350 1.102091190 0.245573170 C28 C -0.109406120 0.348279430 0.362449710 C29 C 0.177297100 1.119745910 0.547633370 N1 N 0.200734840 1.172724880 0.262821620 N2 N -0.164183370 0.572658860 0.355874440 N3 N 0.064049680 1.186792540 0.503291430 H1 H -0.018928360 1.037385920 0.368417400 H2 H 0.147417810 1.232773470 0.257475580 H3 H -0.126725840 0.835181360 0.358453300 H4 H -0.216554730 0.634260940 0.350285920 H5 H 0.132393370 0.531047070 0.386082670 H6 H 0.061578190 1.144818310 0.310428590 H7 H 0.232131030 0.749898340 0.395153230 H8 H -0.008956150 1.152077790 0.434523200 H9 H 0.324995930 0.847762130 0.336969670 H10 H 0.252841280 0.855153890 0.463881010 H11 H 0.011088350 1.246812060 0.497326010 H12 H 0.208880940 1.130637030 0.575241260 H13 H -0.121740880 0.240993480 0.361688930 H14 H 0.406871470 1.110263910 0.226919360 H15 H -0.245098350 0.404142180 0.348448450 H16 H 0.270848000 1.252578340 0.216904250 H17 H 0.077603130 1.272481180 0.556891690 O1 O 0.418742010 0.932765080 0.282819460 O2 O 0.278648890 0.947187310 0.529287780 O3 O 0.044703590 0.317697190 0.378194380 #END data_TH1_02309 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,1/2+z 3 1/2-x,+y,1/2+z 4 1/2+x,-y,+z _cell_length_a 16.9759 _cell_length_b 10.6554 _cell_length_c 17.2412 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.867009680 0.627050030 0.350892080 C2 C 0.885626060 0.084319820 0.333387660 C3 C 0.697376580 0.696707270 0.169639760 C4 C 0.861700830 0.411513220 0.420130320 C5 C 0.866604090 0.279849190 0.413523830 C6 C 0.565116680 0.846136910 0.195192090 C7 C 0.816971780 0.602487990 0.218316310 C8 C 0.641358480 0.716731240 0.104498470 C9 C 0.880333310 0.223066040 0.341066630 C10 C 0.684355440 0.751649370 0.242762420 C11 C 0.862392590 0.076403830 0.473777200 C12 C 0.889123400 0.299570890 0.275101730 C13 C 0.944718220 0.668621360 0.314333880 C14 C 0.737873950 0.732041610 0.304117380 C15 C 0.892422060 0.524419080 0.216295120 C16 C 0.884352490 0.428090150 0.281439240 C17 C 1.067364000 0.779826010 0.304656300 C18 C 0.870547690 0.483919720 0.354549520 C19 C 0.998096250 0.751183360 0.346169160 C20 C 0.803202750 0.658215690 0.291462350 C21 C 1.154702660 0.754472000 0.187463710 C22 C 0.764675070 0.621733230 0.158499490 C23 C 1.026205290 0.640956340 0.200768820 C24 C 0.958565660 0.612895890 0.241200700 C25 C 1.081868100 0.724981930 0.231776800 C26 C 1.189947570 0.892124450 0.296160850 C27 C 0.574155620 0.796092800 0.123529490 C28 C 0.875466650 0.015900830 0.405899100 C29 C 1.207459420 0.842690820 0.225871430 N1 N 0.618073160 0.825381910 0.253551810 N2 N 0.857959150 0.204317530 0.478334680 N3 N 1.122244670 0.862492000 0.335021850 H1 H 0.856353280 0.670071880 0.407314070 H2 H 0.608873340 0.864604180 0.305920210 H3 H 0.851084570 0.454404250 0.476319350 H4 H 0.848135030 0.245147520 0.530120570 H5 H 0.899624830 0.252981690 0.220174440 H6 H 0.727283350 0.774875370 0.360327860 H7 H 0.903055990 0.481461210 0.159957590 H8 H 0.987461260 0.794026490 0.402368720 H9 H 0.773013620 0.580779400 0.101535100 H10 H 1.039099710 0.600330440 0.144542720 H11 H 1.111745730 0.901626190 0.387178150 H12 H 1.261510680 0.868005080 0.196578110 H13 H 0.878658930 -0.085437040 0.404183470 H14 H 0.531215100 0.814254860 0.078567660 H15 H 0.854713620 0.027179150 0.528222840 H16 H 0.515587160 0.905307410 0.210408970 H17 H 1.228407390 0.957789390 0.325590750 O1 O 0.651661970 0.669619200 0.040326530 O2 O 1.168409730 0.707658780 0.123827870 O3 O 0.897536270 0.033027680 0.270727250 #END data_TH1_02310 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 +z,+x,+y 3 +y,+z,+x 4 -x,-y,-z 5 -z,-x,-y 6 -y,-z,-x _cell_length_a 16.5221 _cell_length_b 16.5221 _cell_length_c 16.5221 _cell_angle_alpha 95.7425 _cell_angle_beta 95.7425 _cell_angle_gamma 95.7425 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.377074890 0.784785340 0.968987120 C2 C 0.163486410 0.696130010 0.665922190 C3 C 0.366880000 0.550742150 1.064399140 C4 C 0.352280190 0.784865110 0.811715670 C5 C 0.298608630 0.762259440 0.739335780 C6 C 0.508893300 0.484459000 1.117547890 C7 C 0.302968240 0.660659030 1.007193210 C8 C 0.358774880 0.469778870 1.096599850 C9 C 0.220613310 0.720278760 0.741846940 C10 C 0.444307840 0.593378820 1.060634100 C11 C 0.271213660 0.759931130 0.593350080 C12 C 0.196801720 0.701085450 0.817724230 C13 C 0.324204350 0.833072320 1.022484600 C14 C 0.451269290 0.670121060 1.029996180 C15 C 0.233244090 0.707217650 0.975286330 C16 C 0.249105540 0.723097010 0.888428670 C17 C 0.290337850 0.945852550 1.111351100 C18 C 0.327261270 0.765243290 0.885054640 C19 C 0.346658910 0.909597220 1.064453010 C20 C 0.381093660 0.702838210 1.003749740 C21 C 0.152407680 0.942198740 1.164557310 C22 C 0.296291600 0.585765630 1.037118120 C23 C 0.191154530 0.826446580 1.071736700 C24 C 0.246046270 0.790964810 1.025936350 C25 C 0.212312420 0.904580810 1.115304490 C26 C 0.257715360 1.059477660 1.200299980 C27 C 0.436363860 0.440308460 1.122828200 C28 C 0.195456380 0.719519740 0.591507460 C29 C 0.181778030 1.023124690 1.206693030 N1 N 0.513664340 0.558756080 1.087523380 N2 N 0.321879560 0.781047200 0.664573130 N3 N 0.310991130 1.022734430 1.154297660 H1 H 0.437369580 0.817298030 0.966345780 H2 H 0.569003780 0.589371470 1.084774770 H3 H 0.412344510 0.817248500 0.809111710 H4 H 0.377716820 0.811084090 0.662919120 H5 H 0.136376260 0.668728320 0.817592140 H6 H 0.511314500 0.702528240 1.027353470 H7 H 0.173043040 0.674748270 0.977922400 H8 H 0.406723830 0.941963460 1.061813430 H9 H 0.237600650 0.551404180 1.040824850 H10 H 0.130631010 0.796277780 1.076041580 H11 H 0.366853950 1.052154270 1.151382350 H12 H 0.141037160 1.053779930 1.243586640 H13 H 0.156812270 0.703665140 0.534163180 H14 H 0.434611570 0.381704730 1.146866250 H15 H 0.296003130 0.777821520 0.538710300 H16 H 0.567148000 0.463568190 1.136727620 H17 H 0.280601560 1.119561450 1.231146180 O1 O 0.291821790 0.431639790 1.100359420 O2 O 0.084093700 0.907191900 1.168801980 O3 O 0.095245780 0.659479910 0.666834450 #END data_TH1_02311 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 -x,-y,-z 4 +x,-y,1/2+z _cell_length_a 11.4852 _cell_length_b 8.9788 _cell_length_c 37.7264 _cell_angle_alpha 90.0 _cell_angle_beta 53.3304 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.928608280 0.744207990 0.631878290 C2 C 0.722910850 0.471425080 0.799251020 C3 C 0.942631530 0.357280830 0.561631310 C4 C 0.745985590 0.741948090 0.717271940 C5 C 0.699202370 0.672481110 0.757289570 C6 C 0.812092750 0.357180830 0.518705650 C7 C 0.999807100 0.487092790 0.605546520 C8 C 0.951759720 0.219968540 0.538047550 C9 C 0.771252540 0.545621830 0.757258870 C10 C 0.869912200 0.484868280 0.562422150 C11 C 0.533516150 0.663204070 0.836624990 C12 C 0.890911840 0.488807180 0.716668220 C13 C 1.088599840 0.773610890 0.610817860 C14 C 0.861948200 0.614475430 0.584883490 C15 C 1.063639800 0.509850460 0.630919430 C16 C 0.936720670 0.556457390 0.677578750 C17 C 1.308763660 0.915587350 0.575230710 C18 C 0.863410550 0.683794230 0.678073460 C19 C 1.160110130 0.907112200 0.593586460 C20 C 0.926456730 0.614465450 0.606082990 C21 C 1.539928450 0.797261280 0.555224780 C22 C 1.007475900 0.360696150 0.583605570 C23 C 1.307122740 0.654806100 0.592358530 C24 C 1.162038220 0.646325010 0.610285190 C25 C 1.383173180 0.789667640 0.574493840 C26 C 1.528037760 1.059850310 0.539593780 C27 C 0.880298460 0.230841130 0.516669770 C28 C 0.597932190 0.541017750 0.838908630 C29 C 1.605941450 0.943038850 0.537846300 N1 N 0.806199430 0.481171860 0.540768390 N2 N 0.581457660 0.728118470 0.797285360 N3 N 1.383892700 1.048150840 0.557621660 H1 H 0.871999210 0.842445590 0.632280250 H2 H 0.754224310 0.572591460 0.541376500 H3 H 0.689626750 0.839799390 0.717657390 H4 H 0.530060710 0.818895050 0.797229230 H5 H 0.944024780 0.391010160 0.717766090 H6 H 0.805572400 0.712353590 0.585292830 H7 H 1.120155530 0.411754250 0.630518100 H8 H 1.103693420 1.004940790 0.593989380 H9 H 1.062643070 0.260673840 0.582376720 H10 H 1.367504420 0.559906860 0.591284850 H11 H 1.330434880 1.138109790 0.558183430 H12 H 1.719860380 0.955831780 0.523364880 H13 H 0.557435460 0.492224920 0.870545520 H14 H 0.883070560 0.134560210 0.498951390 H15 H 0.440595830 0.716450990 0.865722660 H16 H 0.758415770 0.367346600 0.503034060 H17 H 1.575195490 1.168967170 0.526856470 O1 O 1.014633710 0.107585630 0.536986370 O2 O 1.606739980 0.688707950 0.554258610 O3 O 0.784263640 0.360695560 0.799915860 #END data_TH1_02312 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 -x,-y,-z 4 +x,-y,1/2+z _cell_length_a 10.494 _cell_length_b 10.4354 _cell_length_c 44.0032 _cell_angle_alpha 90.0 _cell_angle_beta 141.5332 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.816690380 0.819089040 0.836412330 C2 C 1.660391830 0.655016510 1.007744150 C3 C 0.911227700 1.178293580 0.807614770 C4 C 1.092737460 0.643048500 0.881306050 C5 C 1.299245810 0.606682120 0.923585400 C6 C 0.700810970 1.237739130 0.715034350 C7 C 0.979298570 1.029632500 0.861168270 C8 C 0.951394790 1.303914420 0.800316290 C9 C 1.442221850 0.692297650 0.962970780 C10 C 0.770317310 1.090791400 0.768832510 C11 C 1.563773370 0.447958740 0.967494240 C12 C 1.376296410 0.815015770 0.959612250 C13 C 0.759085150 0.860644980 0.857828840 C14 C 0.733403140 0.971947080 0.776167840 C15 C 1.077927250 0.979127410 0.908700390 C16 C 1.174807590 0.850676560 0.918375470 C17 C 0.558372410 0.868917090 0.866042390 C18 C 1.032782500 0.763775500 0.879085170 C19 C 0.589407190 0.821201250 0.842214380 C20 C 0.837389690 0.942629850 0.821910530 C21 C 0.667355930 1.006515350 0.930610990 C22 C 1.015125590 1.145584270 0.853940640 C23 C 0.870423630 0.994066380 0.920321980 C24 C 0.900955900 0.947600710 0.897107490 C25 C 0.698476290 0.955551110 0.905203430 C26 C 0.355019940 0.875790940 0.873614850 C27 C 0.834202010 1.326119670 0.750737320 C28 C 1.708892040 0.525610790 1.006626450 C29 C 0.483738810 0.959252860 0.911471120 N1 N 0.668307420 1.123246520 0.723284500 N2 N 1.364582460 0.485990250 0.926990840 N3 N 0.389287170 0.831195630 0.851241270 H1 H 0.707183430 0.752003450 0.806108620 H2 H 0.567546250 1.060492190 0.695586740 H3 H 0.983611800 0.576257160 0.851112350 H4 H 1.262020420 0.424887690 0.898764850 H5 H 1.490104830 0.878683410 0.990550190 H6 H 0.624340030 0.905094600 0.745993870 H7 H 1.187272900 1.046114760 0.938956790 H8 H 0.480352300 0.754384470 0.812026330 H9 H 1.122609910 1.215025420 0.883033940 H10 H 0.975396290 1.060862760 0.950573220 H11 H 0.289235150 0.769199670 0.823212110 H12 H 0.452402270 0.992793450 0.928406760 H13 H 1.865231730 0.492724510 1.038137680 H14 H 0.856559210 1.415833230 0.743059540 H15 H 1.596900820 0.351539780 0.966001520 H16 H 0.612409010 1.252530810 0.677993180 H17 H 0.217899500 0.839627350 0.858901060 O1 O 1.073701850 1.381483920 0.833668150 O2 O 0.787716550 1.082150680 0.964815830 O3 O 1.787388730 0.728301850 1.042464940 #END data_TH1_02313 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 19.378 _cell_length_b 28.5407 _cell_length_c 9.848 _cell_angle_alpha 90.0 _cell_angle_beta 33.0422 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.406184540 0.656088720 0.338870630 C2 C 0.145647730 0.503550150 0.497999190 C3 C 0.637234100 0.577219770 0.237376150 C4 C 0.338944300 0.615288980 0.226224800 C5 C 0.274626290 0.577669460 0.270258980 C6 C 0.896909280 0.592835570 -0.169723240 C7 C 0.436628880 0.596264310 0.464416390 C8 C 0.711028920 0.548741740 0.214243910 C9 C 0.213775290 0.543377780 0.449925570 C10 C 0.696443350 0.611378880 0.058529540 C11 C 0.208806030 0.537821370 0.175574830 C12 C 0.217954060 0.547116740 0.585446030 C13 C 0.303272230 0.676635980 0.599865720 C14 C 0.625532310 0.638186470 0.082354960 C15 C 0.294484150 0.593163130 0.671974870 C16 C 0.280687750 0.583808000 0.542711760 C17 C 0.171443100 0.736359010 0.914766600 C18 C 0.341397920 0.618010670 0.361761080 C19 C 0.268837720 0.723099520 0.664096630 C20 C 0.497252870 0.630458440 0.283504410 C21 C 0.007366020 0.716247910 1.361839670 C22 C 0.505989430 0.570134110 0.440863810 C23 C 0.147497210 0.655471650 1.025519880 C24 C 0.242539300 0.642466500 0.780953190 C25 C 0.110197270 0.702681790 1.096923400 C26 C 0.040444580 0.796729950 1.227124600 C27 C 0.845849920 0.559467250 -0.004492190 C28 C 0.148402740 0.503704220 0.345488610 C29 C -0.022233310 0.766124050 1.411291700 N1 N 0.825616950 0.618271660 -0.141525690 N2 N 0.270378490 0.573891380 0.137140390 N3 N 0.134542890 0.782793130 0.985581980 H1 H 0.453013740 0.682465620 0.199226430 H2 H 0.867786970 0.642732480 -0.269272160 H3 H 0.385605500 0.641569090 0.087140550 H4 H 0.313990470 0.598466030 0.008665240 H5 H 0.170190700 0.520152800 0.722398090 H6 H 0.672137380 0.664463610 -0.056695880 H7 H 0.247734230 0.566823940 0.811393460 H8 H 0.315508110 0.749364580 0.524951740 H9 H 0.463244880 0.543577170 0.575317730 H10 H 0.098505250 0.630399940 1.170155860 H11 H 0.178496320 0.806831480 0.854934220 H12 H -0.096248880 0.778238440 1.600628930 H13 H 0.100529810 0.475619120 0.371553730 H14 H 0.904777740 0.539928980 -0.031993000 H15 H 0.211856490 0.538525760 0.060620490 H16 H 0.996842330 0.601290950 -0.333275400 H17 H 0.019775880 0.833901460 1.260285710 O1 O 0.661152820 0.518784790 0.368172090 O2 O -0.047158280 0.687410950 1.523395970 O3 O 0.092045520 0.473292070 0.653785580 #END data_TH1_02314 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,1/2+z 3 1/2-x,+y,1/2+z 4 1/2+x,-y,+z _cell_length_a 11.7239 _cell_length_b 17.1277 _cell_length_c 14.3535 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.088312630 0.212478430 0.569476610 C2 C -0.040774630 -0.075607750 0.385192170 C3 C -0.242531950 0.320450130 0.595932890 C4 C 0.096099480 0.061476960 0.562383580 C5 C 0.062947630 -0.007278610 0.515635010 C6 C -0.319195970 0.379099700 0.765922210 C7 C -0.095228470 0.256424430 0.506466760 C8 C -0.357521640 0.356933340 0.599947920 C9 C -0.005290180 -0.003498770 0.435082480 C10 C -0.173375980 0.315411240 0.675862070 C11 C 0.066291610 -0.147363680 0.504556840 C12 C -0.040127210 0.069977970 0.401691950 C13 C 0.144348890 0.259053500 0.491095260 C14 C -0.064467050 0.280703770 0.671245780 C15 C -0.037848800 0.221055990 0.420736750 C16 C -0.007856790 0.137144450 0.447230210 C17 C 0.289385250 0.335213420 0.415615740 C18 C 0.060690150 0.132530500 0.528047480 C19 C 0.249940130 0.294156630 0.494429650 C20 C -0.026635260 0.251741010 0.587251550 C21 C 0.262717450 0.383456520 0.251141020 C22 C -0.201500130 0.290322210 0.511102610 C23 C 0.114489570 0.303831650 0.333398020 C24 C 0.075849730 0.263738930 0.410256300 C25 C 0.222021700 0.340321280 0.334678300 C26 C 0.435743350 0.411417540 0.341366130 C27 C -0.389908560 0.385801580 0.691730910 C28 C 0.000811790 -0.147815190 0.426817010 C29 C 0.375268590 0.418548600 0.261416880 N1 N -0.213987960 0.345109260 0.759246390 N2 N 0.097077560 -0.079671100 0.548343290 N3 N 0.395166950 0.371188420 0.416675390 H1 H 0.141194580 0.208882330 0.631830190 H2 H -0.164360710 0.341442420 0.816350430 H3 H 0.148770460 0.057921070 0.624496340 H4 H 0.145895520 -0.082238320 0.605995560 H5 H -0.092619290 0.070906580 0.339530830 H6 H -0.011763030 0.277108690 0.733336720 H7 H -0.090658430 0.224645910 0.358481720 H8 H 0.302590040 0.290567920 0.556551660 H9 H -0.256798040 0.295105180 0.450845740 H10 H 0.064696390 0.308845230 0.270044950 H11 H 0.443224350 0.367459540 0.474662740 H12 H 0.409707130 0.450768520 0.203035860 H13 H -0.022113520 -0.202354190 0.393775030 H14 H -0.472657160 0.412995140 0.699252800 H15 H 0.097986090 -0.200406570 0.536471070 H16 H -0.341771720 0.400194430 0.834633750 H17 H 0.519478200 0.437076010 0.350292520 O1 O -0.419109680 0.361864410 0.531040820 O2 O 0.205240290 0.388596620 0.179924990 O3 O -0.100278460 -0.073535710 0.314870970 #END data_TH1_02315 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 11.1658 _cell_length_b 13.5078 _cell_length_c 27.5588 _cell_angle_alpha 90.0 _cell_angle_beta 85.4502 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.716913940 0.470156310 0.735848930 C2 C 0.482545560 0.679038540 0.585765600 C3 C 0.557028750 0.620247260 0.863136270 C4 C 0.595209600 0.464297190 0.659714000 C5 C 0.539231170 0.517720930 0.623818720 C6 C 0.451904750 0.515435900 0.942601180 C7 C 0.660482640 0.619602290 0.782768330 C8 C 0.503627330 0.676827530 0.905806380 C9 C 0.541257500 0.621904050 0.623438210 C10 C 0.554937220 0.516070980 0.862586370 C11 C 0.426204410 0.518126770 0.553079160 C12 C 0.600015760 0.672231110 0.659440940 C13 C 0.844403880 0.511954000 0.730462860 C14 C 0.605864460 0.463176520 0.821931090 C15 C 0.721931880 0.662696260 0.735953100 C16 C 0.654694600 0.620212360 0.694504130 C17 C 1.060019230 0.507854960 0.721254720 C18 C 0.652007000 0.515600160 0.694470590 C19 C 0.949024530 0.457595000 0.725907510 C20 C 0.657787160 0.514991040 0.782684780 C21 C 1.180572730 0.665813480 0.716371230 C22 C 0.610737400 0.671104190 0.822481020 C23 C 0.955614120 0.665492660 0.725969050 C24 C 0.847201040 0.616564560 0.730516460 C25 C 1.064060480 0.611999210 0.721253410 C26 C 1.275893920 0.502029230 0.712042790 C27 C 0.450914430 0.615536460 0.945463220 C28 C 0.424859550 0.618264050 0.550650170 C29 C 1.286070200 0.601947930 0.711773700 N1 N 0.502015630 0.466226640 0.902647920 N2 N 0.481313620 0.468397610 0.588348900 N3 N 1.166888130 0.455408890 0.716613130 H1 H 0.714805460 0.389444430 0.735806480 H2 H 0.500621500 0.391684970 0.902176420 H3 H 0.593127330 0.383901850 0.659685870 H4 H 0.479968810 0.393850410 0.588692330 H5 H 0.599967140 0.752437790 0.658150700 H6 H 0.603784810 0.382781240 0.821872550 H7 H 0.724028490 0.743286220 0.735997610 H8 H 0.946893010 0.377200600 0.725869840 H9 H 0.610894260 0.751290900 0.824037210 H10 H 0.961775100 0.745581780 0.725841550 H11 H 1.163784760 0.380894980 0.716623650 H12 H 1.373621440 0.636636640 0.708102900 H13 H 0.380482580 0.655451560 0.522298460 H14 H 0.410551480 0.652305530 0.977576700 H15 H 0.383859100 0.471749990 0.527317670 H16 H 0.413194490 0.468680150 0.971688030 H17 H 1.353228430 0.453385500 0.708668720 O1 O 0.504524390 0.767664030 0.906978650 O2 O 1.185983720 0.756576200 0.716304620 O3 O 0.483293260 0.769889760 0.584825530 #END data_TH1_02316 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,+y,1/2-z 4 1/2-x,1/2-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,-y,1/2+z 8 1/2+x,1/2+y,1/2-z _cell_length_a 11.4973 _cell_length_b 12.1183 _cell_length_c 44.8305 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.924758800 0.497794420 0.391072890 C2 C 0.465661470 0.405373590 0.343659020 C3 C 1.033297310 0.167474470 0.413693260 C4 C 0.774107690 0.520075370 0.348546630 C5 C 0.661755700 0.495820890 0.337776930 C6 C 1.247023280 0.083865200 0.394957590 C7 C 0.895558840 0.317895650 0.414987210 C8 C 1.065078260 0.052888660 0.422318940 C9 C 0.584358920 0.431481610 0.354783740 C10 C 1.108950740 0.232836030 0.396457070 C11 C 0.517467980 0.512851680 0.299212350 C12 C 0.620623680 0.391536380 0.382752330 C13 C 0.897831810 0.549190250 0.421412120 C14 C 1.077927000 0.341396220 0.388410500 C15 C 0.783364040 0.378682710 0.422940630 C16 C 0.730248050 0.415122110 0.393298710 C17 C 0.907318570 0.683542380 0.460711380 C18 C 0.807118830 0.479834200 0.375997070 C19 C 0.940933240 0.647613250 0.432065720 C20 C 0.972334990 0.382659860 0.397672490 C21 C 0.794814940 0.656972250 0.508433570 C22 C 0.925986180 0.211958250 0.422820830 C23 C 0.788293700 0.519717610 0.466692210 C24 C 0.821011560 0.484517870 0.438739600 C25 C 0.830876530 0.619927290 0.478194240 C26 C 0.918101330 0.819137060 0.499783620 C27 C 1.178343430 0.016707110 0.411479650 C28 C 0.438877570 0.451517520 0.314432830 C29 C 0.844951770 0.761950980 0.517724690 N1 N 1.214495880 0.188832630 0.387506600 N2 N 0.625833510 0.534994820 0.310258140 N3 N 0.949093370 0.782117820 0.472090520 H1 H 0.984032570 0.547721300 0.377713390 H2 H 1.268494490 0.235747790 0.375175260 H3 H 0.833177290 0.569800390 0.335246340 H4 H 0.681357900 0.581009940 0.298126250 H5 H 0.559007170 0.342239190 0.395297670 H6 H 1.136940260 0.391157420 0.375103620 H7 H 0.724182810 0.328823910 0.436278750 H8 H 0.999979010 0.697320860 0.418753720 H9 H 0.869703020 0.159536400 0.436069230 H10 H 0.729606900 0.472657570 0.480703600 H11 H 1.003781330 0.827503510 0.459542620 H12 H 0.822094020 0.793427580 0.539525470 H13 H 0.353816840 0.435437800 0.305091730 H14 H 1.206534240 -0.065949560 0.417005690 H15 H 0.499138180 0.547822830 0.277479220 H16 H 1.331423510 0.058440200 0.386709440 H17 H 0.956195740 0.897251830 0.506300620 O1 O 1.000299870 -0.005416070 0.437329170 O2 O 0.728279850 0.602668050 0.524023660 O3 O 0.396925610 0.349389510 0.358148120 #END data_TH1_02317 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,+y,1/2-z 4 1/2-x,1/2-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,-y,1/2+z 8 1/2+x,1/2+y,1/2-z _cell_length_a 31.066 _cell_length_b 11.2429 _cell_length_c 14.7183 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.136799560 0.969692610 0.784201900 C2 C 0.206118290 0.698735780 1.085887390 C3 C 0.006618000 1.020021390 0.878668320 C4 C 0.196293260 0.940916520 0.905494900 C5 C 0.212118130 0.872748460 0.978641010 C6 C -0.031463020 1.244488260 0.881504380 C7 C 0.068335240 0.896719670 0.845649400 C8 C -0.038385580 1.030788810 0.912087710 C9 C 0.189741680 0.771318970 1.008824990 C10 C 0.029705160 1.120486630 0.848992460 C11 C 0.266122950 0.840362060 1.093065400 C12 C 0.151261300 0.738704210 0.964962380 C13 C 0.131894700 0.875630560 0.710019980 C14 C 0.072363070 1.109233780 0.817423680 C15 C 0.094828460 0.782613220 0.838691960 C16 C 0.135767020 0.805132480 0.893563470 C17 C 0.139948210 0.788419260 0.562056670 C18 C 0.158553430 0.906787500 0.863918920 C19 C 0.147264300 0.883620980 0.622475880 C20 C 0.091159730 0.998323960 0.816035410 C21 C 0.109380030 0.585718210 0.527522390 C22 C 0.026702510 0.907871130 0.876435250 C23 C 0.101985030 0.681123240 0.680515590 C24 C 0.109093340 0.773956910 0.739577250 C25 C 0.117291000 0.686666540 0.590627590 C26 C 0.148380460 0.702767740 0.413392580 C27 C -0.055434930 1.151550390 0.910969550 C28 C 0.246193220 0.741936670 1.125408140 C29 C 0.126850870 0.602481720 0.436517170 N1 N 0.009855220 1.230738370 0.851272380 N2 N 0.249972600 0.904642410 1.021952770 N3 N 0.154968790 0.793628570 0.473554670 H1 H 0.154392730 1.048118610 0.761362810 H2 H 0.026434660 1.302503590 0.830005040 H3 H 0.213806600 1.019043110 0.882725780 H4 H 0.265929420 0.977254680 1.000245970 H5 H 0.134797130 0.660172070 0.989821980 H6 H 0.089899680 1.187327220 0.794667800 H7 H 0.077260240 0.704311210 0.861501610 H8 H 0.164784720 0.961755200 0.599746340 H9 H 0.008063810 0.832285760 0.899736390 H10 H 0.084659590 0.601586560 0.700407600 H11 H 0.171172300 0.866521520 0.453256470 H12 H 0.122158880 0.532156240 0.387365150 H13 H 0.259782200 0.692976380 1.181785900 H14 H -0.088039800 1.165313730 0.934489380 H15 H 0.295912570 0.873788630 1.121536480 H16 H -0.043576250 1.334813540 0.880174320 H17 H 0.161587960 0.716810650 0.346132410 O1 O -0.059047240 0.944269550 0.938270970 O2 O 0.089685150 0.496257170 0.551129230 O3 O 0.187070370 0.610028660 1.113224980 #END data_TH1_02318 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,-z _cell_length_a 20.9065 _cell_length_b 8.2104 _cell_length_c 17.9873 _cell_angle_alpha 90.0 _cell_angle_beta 74.0388 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.425608220 1.126716260 0.299720710 C2 C 0.397026980 0.523195690 0.473312070 C3 C 0.246675000 1.109318720 0.224730040 C4 C 0.424959320 0.975151630 0.426201580 C5 C 0.417689040 0.826014600 0.466534530 C6 C 0.159415440 1.372832010 0.246278720 C7 C 0.348054520 0.990211180 0.239670890 C8 C 0.185932920 1.094832390 0.197418810 C9 C 0.404784150 0.681187800 0.431353880 C10 C 0.260191790 1.252482270 0.260714570 C11 C 0.416319800 0.677083830 0.582089750 C12 C 0.399205380 0.687115990 0.355198510 C13 C 0.480196430 1.085917230 0.226193790 C14 C 0.317949770 1.264887130 0.286376730 C15 C 0.401766310 0.860752950 0.233391780 C16 C 0.406283790 0.832564310 0.315746380 C17 C 0.582683290 1.120530220 0.126674390 C18 C 0.419239030 0.977118180 0.351745990 C19 C 0.537055680 1.175234780 0.195308350 C20 C 0.361040650 1.134673920 0.275715750 C21 C 0.618167220 0.917961950 0.017780460 C22 C 0.291658640 0.978324880 0.214658070 C23 C 0.511866440 0.888212780 0.123141500 C24 C 0.467276130 0.941423930 0.190122870 C25 C 0.570415310 0.976847810 0.090177230 C26 C 0.685520840 1.157587060 0.027599030 C27 C 0.143488010 1.238754850 0.211272380 C28 C 0.403879570 0.533554670 0.551647540 C29 C 0.676727720 1.020581480 -0.010365260 N1 N 0.215829810 1.381189220 0.270548760 N2 N 0.423137420 0.819808960 0.541491620 N3 N 0.640340390 1.207511920 0.094095970 H1 H 0.435599600 1.238207960 0.327526990 H2 H 0.225600750 1.483511510 0.296310220 H3 H 0.434909710 1.086234810 0.453878020 H4 H 0.432368900 0.923585770 0.566552720 H5 H 0.389245150 0.573524400 0.329752890 H6 H 0.327922270 1.375917180 0.314077110 H7 H 0.391784700 0.749431550 0.205630100 H8 H 0.546990670 1.286289530 0.223017210 H9 H 0.279828970 0.869821550 0.186749740 H10 H 0.503872840 0.778134430 0.093642740 H11 H 0.649017420 1.310287410 0.120307930 H12 H 0.713387780 0.984307240 -0.062862300 H13 H 0.398741300 0.422676650 0.585243810 H14 H 0.098481690 1.235883460 0.192728830 H15 H 0.421577540 0.687163790 0.640164070 H16 H 0.128505850 1.480883310 0.257059590 H17 H 0.728697760 1.235341010 0.007574850 O1 O 0.173258360 0.971028080 0.165932710 O2 O 0.608358120 0.793021530 -0.014923580 O3 O 0.385741120 0.395616170 0.443651990 #END data_TH1_02319 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,1/2+z 3 1/2-x,+y,1/2+z 4 1/2+x,-y,+z _cell_length_a 29.1475 _cell_length_b 12.5131 _cell_length_c 10.567 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.005512050 0.937674440 0.581653690 C2 C -0.140584460 0.835566760 0.229241420 C3 C 0.118413510 0.970277480 0.320537100 C4 C -0.076264540 0.975206960 0.496712810 C5 C -0.110969860 0.948024190 0.409509370 C6 C 0.175262920 1.149393300 0.323854920 C7 C 0.053592020 0.874425570 0.406530410 C8 C 0.156694080 0.976179490 0.227776250 C9 C -0.104234790 0.864953110 0.321647900 C10 C 0.110813870 1.052941660 0.408399440 C11 C -0.186558930 0.978277110 0.325605920 C12 C -0.062303840 0.809207910 0.321917140 C13 C 0.014925750 0.830260980 0.645269090 C14 C 0.074412390 1.046495820 0.495946240 C15 C 0.018820580 0.783812110 0.420218130 C16 C -0.028392150 0.835630950 0.406954560 C17 C 0.025800580 0.707235170 0.817084280 C18 C -0.035598210 0.919217470 0.494695630 C19 C 0.016652420 0.811616970 0.773612240 C20 C 0.046339130 0.957992260 0.494267620 C21 C 0.042741450 0.512835880 0.775526420 C22 C 0.089138660 0.880851690 0.321157060 C23 C 0.031082190 0.644795720 0.600214360 C24 C 0.022160200 0.746623240 0.557613420 C25 C 0.033066810 0.623234070 0.730800160 C26 C 0.036581170 0.585415790 0.990584110 C27 C 0.184446570 1.072758900 0.236952250 C28 C -0.182290530 0.899321310 0.238722640 C29 C 0.043879280 0.501135460 0.912717420 N1 N 0.139679360 1.140848220 0.407558900 N2 N -0.152265660 1.002757630 0.408999310 N3 N 0.027779220 0.685778460 0.945539030 H1 H -0.000066150 1.002176210 0.649322780 H2 H 0.134178850 1.199902580 0.470511870 H3 H -0.081806170 1.039452300 0.564129620 H4 H -0.157009590 1.062172410 0.471945090 H5 H -0.058186180 0.745694150 0.253086120 H6 H 0.068842940 1.110725300 0.563366900 H7 H 0.024391530 0.719413680 0.352644370 H8 H 0.011097560 0.875884920 0.840990510 H9 H 0.095901910 0.818578600 0.252327290 H10 H 0.036831510 0.578411320 0.536242950 H11 H 0.022569860 0.746004520 1.007108790 H12 H 0.050766280 0.422688500 0.951263100 H13 H -0.210049010 0.881873370 0.174020040 H14 H 0.212855610 1.081859880 0.171997610 H15 H -0.217276470 1.026468770 0.334079800 H16 H 0.195494740 1.221670630 0.332094920 H17 H 0.037290640 0.578270820 1.092720820 O1 O 0.163875800 0.904950780 0.150401080 O2 O 0.049185740 0.438529270 0.701802460 O3 O -0.135365760 0.763415680 0.151867890 #END data_TH1_02320 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,+y,1/2-z 4 1/2-x,1/2-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,-y,1/2+z 8 1/2+x,1/2+y,1/2-z _cell_length_a 16.738 _cell_length_b 31.3859 _cell_length_c 11.3404 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.425915230 0.834530050 0.024698660 C2 C 0.133997900 0.914487320 0.188768750 C3 C 0.562543920 0.946440200 -0.065327300 C4 C 0.317291910 0.842232430 0.185939660 C5 C 0.246251480 0.862376820 0.222771450 C6 C 0.717899260 0.958044250 0.017197090 C7 C 0.443061130 0.903407510 -0.074250970 C8 C 0.606133850 0.985787820 -0.099906950 C9 C 0.208932020 0.893035010 0.150865200 C10 C 0.598490700 0.915575730 0.007420850 C11 C 0.143262630 0.871273780 0.368576250 C12 C 0.243515180 0.903364720 0.041432670 C13 C 0.401664980 0.816722860 -0.095452170 C14 C 0.556600900 0.878379080 0.039643620 C15 C 0.358119510 0.891092880 -0.109845160 C16 C 0.312850120 0.883737650 0.005343090 C17 C 0.386875770 0.764177920 -0.247817870 C18 C 0.349718880 0.853002230 0.078395300 C19 C 0.412825250 0.775517180 -0.133768990 C20 C 0.479855950 0.872662160 -0.001150570 C21 C 0.322494990 0.782870350 -0.441982670 C22 C 0.484038330 0.939691680 -0.105614820 C23 C 0.339532330 0.836312670 -0.279886620 C24 C 0.364825000 0.847437660 -0.168603330 C25 C 0.350103910 0.794456500 -0.321546240 C26 C 0.372686570 0.711055730 -0.399204640 C27 C 0.686834810 0.988944220 -0.052436080 C28 C 0.104392680 0.900996400 0.303719990 C29 C 0.336934130 0.738606890 -0.474475060 N1 N 0.675754690 0.922305920 0.046934800 N2 N 0.212089320 0.852284150 0.330430520 N3 N 0.397206670 0.723012560 -0.289058920 H1 H 0.454336760 0.810820600 0.081101540 H2 H 0.701359580 0.900179310 0.098977990 H3 H 0.345622590 0.818615260 0.242095650 H4 H 0.238896450 0.830340110 0.381741870 H5 H 0.213334580 0.927094480 -0.011854350 H6 H 0.584886730 0.854754040 0.095823640 H7 H 0.329744160 0.914769020 -0.166158090 H8 H 0.441142160 0.751909220 -0.077568220 H9 H 0.458056750 0.964051390 -0.161482690 H10 H 0.311029850 0.858871810 -0.338785550 H11 H 0.423533220 0.701399190 -0.236155160 H12 H 0.318211760 0.728177830 -0.561071760 H13 H 0.050049860 0.915443820 0.336333580 H14 H 0.721692350 1.016855130 -0.074384890 H15 H 0.122175410 0.860845720 0.454141970 H16 H 0.777726080 0.959830590 0.053273150 H17 H 0.383909740 0.678060220 -0.421779700 O1 O 0.575822400 1.013077300 -0.163232610 O2 O 0.290328140 0.808812490 -0.507609940 O3 O 0.100570350 0.941308570 0.127356020 #END data_TH1_02321 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 +x,-y,1/2+z 3 1/2+x,1/2+y,+z 4 1/2+x,1/2-y,1/2+z _cell_length_a 16.3179 _cell_length_b 21.6368 _cell_length_c 10.8843 _cell_angle_alpha 90.0 _cell_angle_beta 126.0647 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.028438290 0.193980080 0.665341820 C2 C -0.260095030 0.011261260 0.238342860 C3 C 0.157940830 0.250407250 0.433422020 C4 C -0.155091030 0.151455790 0.501336730 C5 C -0.222954860 0.106201930 0.397567150 C6 C 0.172626470 0.374733600 0.381645080 C7 C 0.107535960 0.172536740 0.535739680 C8 C 0.203459470 0.266507050 0.352775180 C9 C -0.189232020 0.059235350 0.347738080 C10 C 0.122868110 0.296632110 0.482913530 C11 C -0.391591750 0.064079210 0.242319430 C12 C -0.086634210 0.058007920 0.402933150 C13 C 0.111913150 0.154267050 0.795871420 C14 C 0.079849230 0.280834680 0.559301450 C15 C 0.092677050 0.107662490 0.575002440 C16 C -0.020291920 0.102138830 0.504211520 C17 C 0.229243490 0.120328050 1.054040350 C18 C -0.055138380 0.149050940 0.553348230 C19 C 0.152121250 0.161050230 0.947332850 C20 C 0.072614430 0.219409300 0.584852710 C21 C 0.346012140 0.030203080 1.118236020 C22 C 0.149505560 0.188041780 0.461207520 C23 C 0.222127130 0.067652580 0.851178840 C24 C 0.146854280 0.107357360 0.746872480 C25 C 0.264718780 0.073418230 1.006752130 C26 C 0.346179450 0.087120810 1.313383730 C27 C 0.207787130 0.332586140 0.331133000 C28 C -0.364098360 0.017712660 0.189908230 C29 C 0.383682680 0.041070420 1.275496730 N1 N 0.131267450 0.357966300 0.455401990 N2 N -0.323969710 0.107299780 0.343024700 N3 N 0.271308640 0.125894300 1.207217380 H1 H 0.001508370 0.230165660 0.703206030 H2 H 0.106124200 0.390965620 0.490916220 H3 H -0.181884430 0.187508450 0.539077870 H4 H -0.347935240 0.140949560 0.378825050 H5 H -0.063060790 0.021260790 0.362367610 H6 H 0.053014550 0.316862550 0.597037350 H7 H 0.119563990 0.071534430 0.537185580 H8 H 0.125284620 0.197101310 0.985011810 H9 H 0.177212680 0.153562560 0.421681460 H10 H 0.251093700 0.031074640 0.818440980 H11 H 0.245810660 0.159493270 1.240799950 H12 H 0.442943930 0.011155550 1.362146980 H13 H -0.419387250 -0.015778900 0.110258720 H14 H 0.240096160 0.347314330 0.273140760 H15 H -0.468474330 0.069613100 0.207652750 H16 H 0.175200960 0.424008420 0.366616210 H17 H 0.373209060 0.095897720 1.429576820 O1 O 0.234452570 0.226879600 0.308700050 O2 O 0.377989960 -0.010980400 1.079271900 O3 O -0.232167670 -0.030049560 0.193500140 #END data_TH1_02322 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,-y,1/2-z 3 -x,1/2+y,1/2-z 4 1/2-x,1/2-y,+z 5 -x,-y,-z 6 1/2-x,+y,1/2+z 7 +x,1/2-y,1/2+z 8 1/2+x,1/2+y,-z _cell_length_a 14.3396 _cell_length_b 22.4163 _cell_length_c 21.6864 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.412529250 0.166379680 0.126945820 C2 C 0.790678750 0.131777030 0.039110910 C3 C 0.263108040 0.151703470 -0.045033320 C4 C 0.570755790 0.111336700 0.135848330 C5 C 0.662241210 0.104217690 0.113181190 C6 C 0.110234030 0.075855640 -0.057571470 C7 C 0.385707590 0.192582170 0.018588670 C8 C 0.214893230 0.148900530 -0.105671350 C9 C 0.694345540 0.138886530 0.063407000 C10 C 0.232678520 0.116983360 0.005160610 C11 C 0.811031470 0.054997080 0.118633050 C12 C 0.633812070 0.180863450 0.036463940 C13 C 0.409556330 0.233222570 0.140528930 C14 C 0.278917060 0.120003110 0.062455890 C15 C 0.470167560 0.231007050 0.034889940 C16 C 0.544498630 0.187870710 0.058524490 C17 C 0.381856750 0.321981290 0.199764540 C18 C 0.513133320 0.152773810 0.108539590 C19 C 0.380272540 0.259281850 0.194672740 C20 C 0.354433370 0.157480870 0.068624970 C21 C 0.414854240 0.423651620 0.155157320 C22 C 0.340490030 0.189578980 -0.037297450 C23 C 0.442366230 0.329553560 0.095585610 C24 C 0.440863570 0.268365420 0.090532050 C25 C 0.412872100 0.357492470 0.150324630 C26 C 0.353584860 0.410287880 0.259901710 C27 C 0.135906620 0.108025990 -0.107638980 C28 C 0.846224400 0.086881880 0.070957560 C29 C 0.382567060 0.446990160 0.214139750 N1 N 0.156508440 0.079749750 -0.002592330 N2 N 0.721963510 0.062933970 0.139592990 N3 N 0.352864160 0.349601390 0.253574350 H1 H 0.388366370 0.139286130 0.165533420 H2 H 0.134853920 0.054947040 0.033385090 H3 H 0.546658830 0.084357320 0.174282340 H4 H 0.698843740 0.038173090 0.175200640 H5 H 0.660626910 0.206851560 -0.001779440 H6 H 0.254873860 0.093023990 0.100904860 H7 H 0.494291890 0.258056090 -0.003642520 H8 H 0.356202680 0.232281880 0.233098710 H9 H 0.362180230 0.215726820 -0.076823940 H10 H 0.465836220 0.358138210 0.058374130 H11 H 0.330698120 0.324105070 0.288891470 H12 H 0.382303970 0.494837450 0.220556260 H13 H 0.916985800 0.079564260 0.055439700 H14 H 0.097878660 0.103956300 -0.150502520 H15 H 0.851238930 0.021468620 0.142857620 H16 H 0.051759420 0.045271040 -0.058154120 H17 H 0.329365490 0.426802620 0.304025270 O1 O 0.240374670 0.178805940 -0.149992240 O2 O 0.441625590 0.455389660 0.112564350 O3 O 0.819962540 0.161565180 -0.004256950 #END data_TH1_02323 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,-z _cell_length_a 20.9145 _cell_length_b 10.7747 _cell_length_c 14.9339 _cell_angle_alpha 90.0 _cell_angle_beta 58.6185 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.176473680 0.570716540 0.803590550 C2 C 0.163513410 1.053685680 0.983767920 C3 C 0.356246650 0.635187480 0.485191820 C4 C 0.174963160 0.701853330 0.950024200 C5 C 0.171712500 0.820898110 0.991411320 C6 C 0.477625520 0.473415950 0.384109880 C7 C 0.238409190 0.690270290 0.639906120 C8 C 0.416208210 0.663165270 0.375372870 C9 C 0.166978990 0.927665870 0.940855750 C10 C 0.360247470 0.529556930 0.537515850 C11 C 0.170091280 0.948734620 1.124587750 C12 C 0.165534480 0.914075580 0.848205630 C13 C 0.106878370 0.571134250 0.794844760 C14 C 0.303060380 0.503924500 0.641650390 C15 C 0.167752560 0.766585370 0.708636730 C16 C 0.168705310 0.797962360 0.807695840 C17 C -0.008459600 0.495080190 0.817072390 C18 C 0.173443270 0.691499210 0.859243370 C19 C 0.052554740 0.480502010 0.831586440 C20 C 0.243109950 0.583870560 0.691548380 C21 C -0.077968660 0.616969970 0.750079280 C22 C 0.294275220 0.715137090 0.538267760 C23 C 0.042509910 0.691604860 0.729170290 C24 C 0.102102130 0.677529820 0.743261160 C25 C -0.013888330 0.600584020 0.765838420 C26 C -0.123874010 0.417156130 0.840160780 C27 C 0.477201500 0.573293660 0.329349790 C28 C 0.165492610 1.055071020 1.079885710 C29 C -0.132454930 0.516279090 0.791593740 N1 N 0.421303720 0.451051210 0.485082080 N2 N 0.173141710 0.834564400 1.082562260 N3 N -0.064041790 0.405653620 0.853064150 H1 H 0.180133020 0.488609700 0.843392360 H2 H 0.424051020 0.375522340 0.522671620 H3 H 0.178610800 0.620044780 0.989643200 H4 H 0.176534620 0.758042910 1.118602530 H5 H 0.161875240 0.998074290 0.811164960 H6 H 0.306681710 0.422151100 0.681327320 H7 H 0.164104840 0.848569020 0.668890860 H8 H 0.056219160 0.398724670 0.871222540 H9 H 0.292854450 0.795655320 0.495816450 H10 H 0.036703190 0.771717610 0.690049040 H11 H -0.060043670 0.330236920 0.889700540 H12 H -0.180420830 0.522684860 0.782587090 H13 H 0.163170300 1.144011500 1.115039800 H14 H 0.522605210 0.588440590 0.249560770 H15 H 0.171614590 0.947919500 1.195983780 H16 H 0.522444420 0.405665250 0.351239950 H17 H -0.163758380 0.341471260 0.871500040 O1 O 0.413753100 0.754802670 0.328417610 O2 O -0.083698990 0.708270130 0.705576460 O3 O 0.159395580 1.147904620 0.940827980 #END data_TH1_02324 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,+y,1/2-z 4 1/2-x,1/2-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,-y,1/2+z 8 1/2+x,1/2+y,1/2-z _cell_length_a 10.0356 _cell_length_b 23.2263 _cell_length_c 28.5884 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.805015760 0.569449180 0.830626590 C2 C 1.381328140 0.587836690 0.831760440 C3 C 0.738539660 0.515729230 0.973174290 C4 C 1.017203900 0.629211770 0.813261290 C5 C 1.157530570 0.632049970 0.814091450 C6 C 0.554884470 0.571820910 1.030395240 C7 C 0.847918420 0.507155510 0.898237890 C8 C 0.720727260 0.494883260 1.021955740 C9 C 1.233295230 0.585341930 0.830721070 C10 C 0.664697790 0.562708490 0.955992780 C11 C 1.358923770 0.684967160 0.798918660 C12 C 1.167043900 0.535628970 0.846560080 C13 C 0.781205460 0.514345340 0.802674400 C14 C 0.682384950 0.582106190 0.909672030 C15 C 0.942749200 0.482527460 0.861537800 C16 C 1.030092690 0.532783250 0.845777430 C17 C 0.686558010 0.454349500 0.742874460 C18 C 0.955191810 0.579992280 0.828987010 C19 C 0.697239150 0.508485490 0.764875930 C20 C 0.773123570 0.554380180 0.881419000 C21 C 0.750050070 0.349657730 0.736311760 C22 C 0.830519370 0.488280870 0.943456690 C23 C 0.845462630 0.414295000 0.797931000 C24 C 0.856008450 0.467098840 0.819449630 C25 C 0.760495470 0.406953650 0.759229770 C26 C 0.590525480 0.395043140 0.682720060 C27 C 0.622645670 0.526935710 1.049076380 C28 C 1.437609460 0.641620410 0.814456940 C29 C 0.658782980 0.347764180 0.696685460 N1 N 0.574256810 0.589635480 0.985320710 N2 N 1.223004960 0.680920960 0.798537230 N3 N 0.603012240 0.446994010 0.704784390 H1 H 0.747278600 0.605887510 0.817670730 H2 H 0.521526100 0.623241550 0.972953610 H3 H 0.959655350 0.665497970 0.800360450 H4 H 1.168594430 0.714291590 0.786655520 H5 H 1.228215110 0.500423280 0.859151490 H6 H 0.624896670 0.618399920 0.896751940 H7 H 1.000399290 0.446146180 0.874477540 H8 H 0.639735780 0.544788600 0.751981630 H9 H 0.885805840 0.452243230 0.957735170 H10 H 0.901016310 0.376970230 0.809673860 H11 H 0.550199910 0.480965760 0.693140790 H12 H 0.646742730 0.307260560 0.678504500 H13 H 1.544873590 0.646132290 0.814318100 H14 H 0.605086280 0.513876980 1.084863260 H15 H 1.398918950 0.725226190 0.785932180 H16 H 0.481655060 0.596143090 1.049998790 H17 H 0.522296760 0.394466610 0.653365220 O1 O 0.784184590 0.454006480 1.037590820 O2 O 0.813653490 0.307806060 0.750056960 O3 O 1.449150870 0.547576410 0.846142780 #END data_TH1_02325 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,+z 3 1/4-x,1/4+y,1/4+z 4 1/4+x,1/4-y,1/4+z 5 +x,1/2+y,1/2+z 6 -x,1/2-y,1/2+z 7 1/4-x,3/4+y,3/4+z 8 1/4+x,3/4-y,3/4+z 9 1/2+x,+y,1/2+z 10 1/2-x,-y,1/2+z 11 3/4-x,1/4+y,3/4+z 12 3/4+x,1/4-y,3/4+z 13 1/2+x,1/2+y,+z 14 1/2-x,1/2-y,+z 15 3/4-x,3/4+y,1/4+z 16 3/4+x,3/4-y,1/4+z _cell_length_a 42.0161 _cell_length_b 33.152 _cell_length_c 9.2288 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.558209480 0.948793990 0.591719240 C2 C 0.694350480 0.932407220 0.676967750 C3 C 0.537158730 0.831728780 0.411537280 C4 C 0.607189290 0.954709670 0.760771710 C5 C 0.640373550 0.950346590 0.777269960 C6 C 0.488396000 0.783828000 0.522613960 C7 C 0.567340160 0.893699640 0.419313080 C8 C 0.531223470 0.791697560 0.344058560 C9 C 0.659332870 0.937119140 0.660859440 C10 C 0.518674100 0.845364290 0.528917930 C11 C 0.686942080 0.955075740 0.927827880 C12 C 0.644711050 0.928273080 0.527406290 C13 C 0.556137420 0.976718050 0.460382770 C14 C 0.524509110 0.883381550 0.592053870 C15 C 0.592719030 0.924289760 0.374870450 C16 C 0.612326550 0.932512330 0.511107420 C17 C 0.539068500 1.033963700 0.321168890 C18 C 0.593561230 0.945825070 0.628876650 C19 C 0.538365860 1.011519030 0.450906320 C20 C 0.548600890 0.907033170 0.537136940 C21 C 0.558563450 1.044477560 0.065634630 C22 C 0.561610060 0.856586270 0.357824080 C23 C 0.575539790 0.985368700 0.215980810 C24 C 0.574881720 0.963423050 0.342517520 C25 C 0.557634630 1.021058850 0.202992290 C26 C 0.521661980 1.091504490 0.183686670 C27 C 0.505277280 0.768929980 0.409617760 C28 C 0.706520840 0.942502510 0.820339540 C29 C 0.538997360 1.080779120 0.066104200 N1 N 0.494628710 0.820834480 0.581545950 N2 N 0.654828870 0.959020110 0.908481820 N3 N 0.521470070 1.069096310 0.308065720 H1 H 0.543743120 0.959064300 0.682623570 H2 H 0.481431560 0.830651710 0.665541230 H3 H 0.592770800 0.964937600 0.851292650 H4 H 0.641216780 0.968477990 0.991632380 H5 H 0.659964080 0.918153510 0.439925860 H6 H 0.510105640 0.893623990 0.682603320 H7 H 0.607163320 0.914031890 0.284107460 H8 H 0.523957120 1.021739200 0.541470730 H9 H 0.575410450 0.845219660 0.267370380 H10 H 0.589584440 0.976245700 0.123061040 H11 H 0.508202000 1.078273600 0.392760350 H12 H 0.538649830 1.099144460 -0.030743260 H13 H 0.731835250 0.939684770 0.839032070 H14 H 0.499769010 0.739535660 0.365392640 H15 H 0.695546960 0.962714570 1.035010100 H16 H 0.469042160 0.767357480 0.572726880 H17 H 0.506988420 1.118360690 0.186058030 O1 O 0.547083360 0.779266150 0.241672390 O2 O 0.574593370 1.033720640 -0.038632070 O3 O 0.711288030 0.920902020 0.576785950 #END data_TH1_02326 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 +x,-y,1/2+z 3 1/2+x,1/2+y,+z 4 1/2+x,1/2-y,1/2+z _cell_length_a 11.2 _cell_length_b 22.4961 _cell_length_c 16.8366 _cell_angle_alpha 90.0 _cell_angle_beta 48.8098 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.040013730 0.266349900 0.374651260 C2 C -0.317388180 0.484068010 0.576119390 C3 C 0.462391770 0.337606860 0.080638550 C4 C -0.120134800 0.335720510 0.537783420 C5 C -0.206264010 0.389069320 0.584081780 C6 C 0.763792990 0.309291050 0.005302410 C7 C 0.177832260 0.327138020 0.214969180 C8 C 0.602779610 0.363781300 -0.021342360 C9 C -0.226787080 0.427690500 0.528110880 C10 C 0.480241620 0.299336980 0.138346740 C11 C -0.356123640 0.455707500 0.732480140 C12 C -0.160058350 0.412351090 0.425054320 C13 C -0.045985540 0.236815920 0.342885640 C14 C 0.346280120 0.274762890 0.234956290 C15 C 0.003803200 0.336972810 0.269518200 C16 C -0.075954170 0.360302400 0.379739340 C17 C -0.178497840 0.158734290 0.329815510 C18 C -0.056232120 0.321908670 0.436812250 C19 C -0.101279510 0.179235860 0.365044160 C20 C 0.197412660 0.288765000 0.272135830 C21 C -0.280144880 0.175339560 0.235302350 C22 C 0.308716680 0.351079290 0.120689230 C23 C -0.141104840 0.255076420 0.251443940 C24 C -0.065703080 0.275161510 0.285759810 C25 C -0.198906890 0.196463270 0.272857100 C26 C -0.310844010 0.079907770 0.317647760 C27 C 0.754905600 0.346359130 -0.054039070 C28 C -0.380220660 0.494766500 0.683016930 C29 C -0.334313990 0.113869520 0.262551590 N1 N 0.631623530 0.286161920 0.098734440 N2 N -0.272036430 0.404289890 0.685477240 N3 N -0.235490860 0.101073230 0.350761340 H1 H 0.055199030 0.236746530 0.418721040 H2 H 0.644118330 0.258767850 0.140156390 H3 H -0.104976790 0.306221640 0.581651340 H4 H -0.257196460 0.376591190 0.725378460 H5 H -0.177962550 0.443027000 0.384061930 H6 H 0.361348440 0.245273690 0.278880370 H7 H -0.011348680 0.366533940 0.225512340 H8 H -0.086125070 0.149758900 0.408936730 H9 H 0.298987540 0.380678630 0.074380550 H10 H -0.158675180 0.283005630 0.207418010 H11 H -0.220755940 0.074153650 0.391528410 H12 H -0.394348930 0.095831940 0.237446600 H13 H -0.447283600 0.535077480 0.722320320 H14 H 0.861674410 0.363932630 -0.127618200 H15 H -0.401889810 0.462890990 0.811875730 H16 H 0.875713550 0.295851700 -0.017697810 H17 H -0.350240670 0.034160510 0.338618690 O1 O 0.589686560 0.397251760 -0.072810680 O2 O -0.299054650 0.207544880 0.185500320 O3 O -0.336549450 0.518336210 0.528595880 #END data_TH1_02327 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,-z _cell_length_a 17.2536 _cell_length_b 13.3719 _cell_length_c 19.4797 _cell_angle_alpha 90.0 _cell_angle_beta 60.0741 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.225287780 1.108020770 0.240959980 C2 C 0.087665250 0.903105800 0.541956950 C3 C 0.071637030 0.960736310 0.151031630 C4 C 0.156560370 1.117046300 0.393210400 C5 C 0.123602950 1.064535960 0.465218540 C6 C -0.022587110 1.069356370 0.094248260 C7 C 0.167835470 0.958634530 0.208121390 C8 C 0.020096530 0.905031180 0.120892600 C9 C 0.122256560 0.959292950 0.466384270 C10 C 0.073176990 1.065973390 0.151091770 C11 C 0.059620480 1.067014240 0.606744800 C12 C 0.154301930 0.906977590 0.394570770 C13 C 0.318358780 1.062497230 0.191512230 C14 C 0.122289850 1.118023000 0.179801870 C15 C 0.223517350 0.913489560 0.241506660 C16 C 0.186489270 0.958102540 0.324235250 C17 C 0.477886010 1.061017690 0.106875880 C18 C 0.187473480 1.063795650 0.323891200 C19 C 0.397255260 1.114655440 0.149762000 C20 C 0.168826860 1.064326850 0.207845220 C21 C 0.562518590 0.898391620 0.061647940 C22 C 0.119866840 0.907959470 0.180073830 C23 C 0.396209890 0.904577170 0.149894000 C24 C 0.317449220 0.956802940 0.191781450 C25 C 0.477909770 0.955761790 0.106652330 C26 C 0.637651480 1.061274780 0.022102240 C27 C -0.026856720 0.968316350 0.092530700 C28 C 0.056463570 0.965942360 0.611991120 C29 C 0.642331070 0.960125400 0.019415490 N1 N 0.025645900 1.117706940 0.122476540 N2 N 0.092003510 1.115816440 0.535985970 N3 N 0.558388530 1.111185920 0.064260290 H1 H 0.226026000 1.189567510 0.240731470 H2 H 0.026842630 1.193004910 0.122574120 H3 H 0.157305090 1.198272770 0.392956570 H4 H 0.093025000 1.191119340 0.535013330 H5 H 0.152352500 0.825996040 0.397470160 H6 H 0.123044370 1.199249320 0.179585960 H7 H 0.222773350 0.832066220 0.241735990 H8 H 0.397966550 1.195882250 0.149542460 H9 H 0.117329560 0.826994900 0.179220260 H10 H 0.398484490 0.823553630 0.148519470 H11 H 0.558214720 1.186500720 0.064502680 H12 H 0.706070730 0.922820220 -0.014486880 H13 H 0.030454260 0.929528940 0.668863070 H14 H -0.065609120 0.932266610 0.069837210 H15 H 0.036761850 1.114921760 0.658107700 H16 H -0.057009540 1.117593340 0.073439630 H17 H 0.696209950 1.108373490 -0.008878900 O1 O 0.017899280 0.813294360 0.120363560 O2 O 0.563931970 0.806610870 0.060692590 O3 O 0.085906530 0.811356410 0.544211570 #END data_TH1_02328 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 +z,+x,+y 3 +y,+z,+x 4 -x,-y,-z 5 -z,-x,-y 6 -y,-z,-x _cell_length_a 20.2384 _cell_length_b 20.2384 _cell_length_c 20.2384 _cell_angle_alpha 114.136 _cell_angle_beta 114.136 _cell_angle_gamma 114.136 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.704842020 0.429046330 0.947316250 C2 C 0.690256890 0.168096050 1.006736450 C3 C 0.623925780 0.539989110 1.098830500 C4 C 0.790367700 0.372847900 1.005314640 C5 C 0.784005280 0.308079450 1.018672050 C6 C 0.738528220 0.744581490 1.243113880 C7 C 0.596734130 0.405780150 0.979614550 C8 C 0.591574730 0.572899710 1.148031350 C9 C 0.697825320 0.236800840 0.992991900 C10 C 0.710394170 0.610091800 1.124102800 C11 C 0.858654840 0.251907410 1.071175950 C12 C 0.617857290 0.230975490 0.953711050 C13 C 0.610056730 0.354884280 0.836584480 C14 C 0.740364220 0.578037640 1.076955650 C15 C 0.544726030 0.297960140 0.899269760 C16 C 0.623936770 0.294130950 0.940626530 C17 C 0.511014160 0.279703970 0.666439440 C18 C 0.710906750 0.365371270 0.966712840 C19 C 0.604902300 0.353565910 0.766011970 C20 C 0.683721270 0.476958200 1.005682190 C21 C 0.324357590 0.130076540 0.534633940 C22 C 0.567594390 0.437202710 1.025705810 C23 C 0.431458810 0.211599190 0.713203190 C24 C 0.523029060 0.283637120 0.810423750 C25 C 0.423777970 0.208318890 0.639397780 C26 C 0.413260120 0.205602190 0.496488780 C27 C 0.656245710 0.681129870 1.222293220 C28 C 0.778006570 0.181765150 1.048023960 C29 C 0.326571640 0.134838030 0.465546750 N1 N 0.765680610 0.711194570 1.196095520 N2 N 0.862591900 0.313653190 1.057334460 N3 N 0.503223040 0.276297010 0.593648440 H1 H 0.771964000 0.484000160 0.967461560 H2 H 0.827523810 0.761224110 1.214061300 H3 H 0.857213710 0.427598820 1.025374020 H4 H 0.924185860 0.364714740 1.075663360 H5 H 0.552575040 0.175317330 0.934694090 H6 H 0.807217500 0.632748800 1.096998080 H7 H 0.477709070 0.243094720 0.879162630 H8 H 0.671774220 0.408319110 0.786104510 H9 H 0.501425980 0.385139540 1.007931700 H10 H 0.362921240 0.155603890 0.689986860 H11 H 0.565739940 0.327449420 0.613164830 H12 H 0.256571560 0.079913500 0.388143010 H13 H 0.777161580 0.134031670 1.059850340 H14 H 0.636742210 0.709866770 1.260790580 H15 H 0.924509010 0.263149600 1.101896510 H16 H 0.787459610 0.825191880 1.298032410 H17 H 0.416380360 0.210318410 0.446262490 O1 O 0.516434540 0.512945000 1.127051050 O2 O 0.247429000 0.067200390 0.509575440 O3 O 0.615772910 0.105472630 0.984831420 #END data_TH1_02329 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,-y,1/2-z 3 -x,1/2+y,1/2-z 4 1/2-x,1/2-y,+z 5 -x,-y,-z 6 1/2-x,+y,1/2+z 7 +x,1/2-y,1/2+z 8 1/2+x,1/2+y,-z _cell_length_a 26.9714 _cell_length_b 13.0699 _cell_length_c 26.9847 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.025380070 0.609567660 0.341717090 C2 C 0.067736970 0.323563150 0.500487890 C3 C -0.115061210 0.489957330 0.291762810 C4 C 0.049834510 0.577668190 0.433234610 C5 C 0.059869870 0.505755900 0.470871310 C6 C -0.197552280 0.616193110 0.280161200 C7 C -0.028850120 0.470220280 0.314021850 C8 C -0.162297030 0.443521800 0.274389450 C9 C 0.057229990 0.400113670 0.461095850 C10 C -0.111753620 0.595250060 0.302196770 C11 C 0.082411460 0.470187950 0.555359190 C12 C 0.044406640 0.367062580 0.413147950 C13 C 0.061262730 0.575969770 0.301050660 C14 C -0.066769430 0.638468270 0.318643270 C15 C 0.020239470 0.414731000 0.322691830 C16 C 0.034597870 0.437138740 0.376369290 C17 C 0.124497750 0.594971830 0.239083780 C18 C 0.037384060 0.543010430 0.386678070 C19 C 0.093743760 0.638278380 0.275763880 C20 C -0.026029210 0.576072230 0.324367360 C21 C 0.154352700 0.443146680 0.189810130 C22 C -0.072785530 0.428172780 0.297971230 C23 C 0.088536620 0.427981130 0.254883050 C24 C 0.058490460 0.470116240 0.290693380 C25 C 0.122106300 0.489676300 0.228410080 C26 C 0.187860460 0.615745810 0.177192570 C27 C -0.203232140 0.515612220 0.269489530 C28 C 0.080533060 0.367623170 0.548427360 C29 C 0.187408570 0.515156630 0.165130040 N1 N -0.153420170 0.655858820 0.296053790 N2 N 0.072487260 0.538052830 0.518095410 N3 N 0.157566190 0.655498450 0.212967880 H1 H 0.027532780 0.691242320 0.349693150 H2 H -0.150969270 0.731179720 0.303540570 H3 H 0.051973050 0.659029190 0.441163970 H4 H 0.074351270 0.613678710 0.525007860 H5 H 0.042688330 0.285235670 0.406818640 H6 H -0.064607820 0.719818430 0.326592640 H7 H 0.018086160 0.333179740 0.314729130 H8 H 0.095876430 0.719630820 0.283715380 H9 H -0.076545040 0.347414600 0.289625340 H10 H 0.087588170 0.347218270 0.245789370 H11 H 0.159214860 0.730821680 0.220665670 H12 H 0.211831540 0.486023400 0.136644460 H13 H 0.088582780 0.315890590 0.578657830 H14 H -0.238634520 0.486546730 0.256993490 H15 H 0.091851610 0.504326090 0.590698280 H16 H -0.227529410 0.670891600 0.276744700 H17 H 0.212155290 0.670384550 0.159268320 O1 O -0.165933160 0.351884650 0.265111270 O2 O 0.152810150 0.351516150 0.179951330 O3 O 0.065616420 0.231133270 0.492705260 #END data_TH1_02330 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,+z 3 1/4-x,1/4+y,1/4+z 4 1/4+x,1/4-y,1/4+z 5 +x,1/2+y,1/2+z 6 -x,1/2-y,1/2+z 7 1/4-x,3/4+y,3/4+z 8 1/4+x,3/4-y,3/4+z 9 1/2+x,+y,1/2+z 10 1/2-x,-y,1/2+z 11 3/4-x,1/4+y,3/4+z 12 3/4+x,1/4-y,3/4+z 13 1/2+x,1/2+y,+z 14 1/2-x,1/2-y,+z 15 3/4-x,3/4+y,1/4+z 16 3/4+x,3/4-y,1/4+z _cell_length_a 51.3773 _cell_length_b 21.2668 _cell_length_c 12.9898 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.647351680 0.905235970 0.586426310 C2 C 0.750069980 0.972391240 0.735371280 C3 C 0.624328660 0.774457530 0.823389090 C4 C 0.680701010 0.991534390 0.635333920 C5 C 0.705849690 1.005979660 0.671792150 C6 C 0.576663000 0.785605440 0.924258280 C7 C 0.654650480 0.813036770 0.696098470 C8 C 0.617660840 0.727682040 0.904288500 C9 C 0.723497630 0.957730870 0.696862770 C10 C 0.607065830 0.823418380 0.797830550 C11 C 0.737819350 1.083450360 0.718701320 C12 C 0.715704680 0.894706380 0.685061130 C13 C 0.653406510 0.862534970 0.494940170 C14 C 0.613588380 0.867506750 0.720975850 C15 C 0.679602990 0.815185110 0.632238060 C16 C 0.691167050 0.880519480 0.649492490 C17 C 0.651094440 0.824920500 0.320871240 C18 C 0.673633590 0.929420820 0.624584950 C19 C 0.643502480 0.868527670 0.396922400 C20 C 0.637137930 0.861977080 0.671168250 C21 C 0.676675840 0.729706070 0.265026990 C22 C 0.648251140 0.770047030 0.771127500 C23 C 0.678317830 0.771080070 0.445447800 C24 C 0.670928710 0.813595660 0.519773730 C25 C 0.668529480 0.775969860 0.344585250 C26 C 0.648486660 0.788050200 0.146153170 C27 C 0.592366750 0.737447680 0.952505100 C28 C 0.755712310 1.039339440 0.744160240 C29 C 0.665166440 0.739930640 0.163851300 N1 N 0.583538070 0.827639250 0.849396460 N2 N 0.713571600 1.067958050 0.683508430 N3 N 0.641491560 0.829610740 0.221548450 H1 H 0.633831700 0.942985040 0.567226810 H2 H 0.571215430 0.862709150 0.830983480 H3 H 0.667227790 1.029120880 0.616203980 H4 H 0.700911920 1.102405710 0.665529000 H5 H 0.729741290 0.858659550 0.705033670 H6 H 0.600127590 0.905115580 0.701826220 H7 H 0.693101880 0.777493340 0.651416540 H8 H 0.630034570 0.906131530 0.377825480 H9 H 0.661109610 0.731820050 0.792588320 H10 H 0.691701190 0.732873630 0.461236720 H11 H 0.629018380 0.864672730 0.204751730 H12 H 0.670320740 0.707822340 0.102584670 H13 H 0.774736540 1.053096530 0.771791380 H14 H 0.586374060 0.704965590 1.012025370 H15 H 0.741657730 1.133397550 0.724707020 H16 H 0.557808650 0.793609840 0.959195700 H17 H 0.639743640 0.796391840 0.071513240 O1 O 0.632451710 0.684668150 0.927697190 O2 O 0.691850200 0.686687520 0.284187060 O3 O 0.765735070 0.930994630 0.757673080 #END data_TH1_02331 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 +x,-y,1/2+z 3 1/2+x,1/2+y,+z 4 1/2+x,1/2-y,1/2+z _cell_length_a 15.1128 _cell_length_b 22.2715 _cell_length_c 11.9122 _cell_angle_alpha 90.0 _cell_angle_beta 90.0023 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.293140810 0.422237930 0.278509370 C2 C 0.293112300 0.162147720 0.302233550 C3 C 0.074058260 0.449352170 0.051965140 C4 C 0.293141770 0.325447240 0.399017990 C5 C 0.293127340 0.262149440 0.401333870 C6 C -0.062874530 0.528600260 0.103198550 C7 C 0.212453190 0.402681110 0.103658790 C8 C 0.000638210 0.456481640 -0.030068430 C9 C 0.293120770 0.228911790 0.300840040 C10 C 0.074912760 0.481733040 0.153425790 C11 C 0.293071120 0.170355890 0.507656460 C12 C 0.293119920 0.259736360 0.197718260 C13 C 0.373763600 0.435471380 0.205222220 C14 C 0.144878890 0.474626870 0.230595420 C15 C 0.293119150 0.361853730 0.091574750 C16 C 0.293130330 0.321512980 0.195296320 C17 C 0.511343660 0.481735970 0.153358130 C18 C 0.293143280 0.354351730 0.296827610 C19 C 0.441397170 0.474627940 0.230549710 C20 C 0.212509100 0.435472520 0.205242820 C21 C 0.585584980 0.456474770 -0.030143670 C22 C 0.144112470 0.409676140 0.028437920 C23 C 0.442121760 0.409670660 0.028402230 C24 C 0.373796970 0.402678300 0.103638780 C25 C 0.512179260 0.449350130 0.051903290 C26 C 0.649108340 0.528614680 0.103081290 C27 C -0.067711500 0.498848420 0.004223180 C28 C 0.293065850 0.135736460 0.414176470 C29 C 0.653926400 0.498857110 0.004111270 N1 N 0.005879090 0.520743850 0.176348830 N2 N 0.293106900 0.231691010 0.502688970 N3 N 0.580372830 0.520756880 0.176252590 H1 H 0.293145750 0.447550580 0.356871770 H2 H 0.006626050 0.543868440 0.248996370 H3 H 0.293143920 0.350677810 0.477053140 H4 H 0.293106530 0.255563960 0.574491580 H5 H 0.293105130 0.232851910 0.121860870 H6 H 0.144911590 0.499830650 0.308660890 H7 H 0.293106990 0.336579080 0.013331160 H8 H 0.441378990 0.499837440 0.308608650 H9 H 0.141507170 0.385414010 -0.050380080 H10 H 0.444707930 0.385405290 -0.050412930 H11 H 0.579639300 0.543884850 0.248896550 H12 H 0.709175130 0.506051700 -0.052006140 H13 H 0.293033230 0.087306410 0.420875750 H14 H -0.122982600 0.506034680 -0.051867950 H15 H 0.293048980 0.151547820 0.591512030 H16 H -0.113007480 0.560240380 0.130097850 H17 H 0.699237130 0.560265160 0.129954430 O1 O -0.001320580 0.428642610 -0.118966750 O2 O 0.587503510 0.428657700 -0.119067080 O3 O 0.293077790 0.132363490 0.215531460 #END data_TH1_02332 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,1/2-z 3 -x,1/2+y,-z 4 1/2-x,-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,1/2+z 7 +x,1/2-y,+z 8 1/2+x,+y,1/2-z _cell_length_a 13.2469 _cell_length_b 43.3515 _cell_length_c 12.6415 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.394646600 0.100673830 0.628446280 C2 C 0.244755180 0.184409200 0.949904500 C3 C 0.187462550 0.121651200 0.375194720 C4 C 0.430073450 0.143534580 0.766254720 C5 C 0.390769280 0.163552640 0.843918720 C6 C 0.255989520 0.135507260 0.172197070 C7 C 0.224459360 0.108049240 0.556378830 C8 C 0.111764040 0.128652070 0.291719330 C9 C 0.287067300 0.163406500 0.868152600 C10 C 0.291550670 0.121960430 0.352873800 C11 C 0.417852450 0.203379910 0.973268770 C12 C 0.222910470 0.142972940 0.813730900 C13 C 0.358059880 0.069288980 0.667809330 C14 C 0.362664350 0.115281110 0.432639910 C15 C 0.202681730 0.099953490 0.671754880 C16 C 0.261137330 0.123419890 0.737903950 C17 C 0.370816440 0.016004160 0.717969750 C18 C 0.365428140 0.123797800 0.714331370 C19 C 0.416518450 0.043293000 0.680693210 C20 C 0.328770250 0.108437030 0.532908550 C21 C 0.218009270 -0.013355740 0.781071820 C22 C 0.155160230 0.114572900 0.478425310 C23 C 0.209289230 0.042225920 0.727735620 C24 C 0.253764620 0.068880100 0.691356430 C25 C 0.267037010 0.015286800 0.741711590 C26 C 0.385302480 -0.037350970 0.767792930 C27 C 0.154918180 0.135604030 0.188380110 C28 C 0.318979460 0.204399990 1.000332310 C29 C 0.285986540 -0.039595710 0.792061060 N1 N 0.323112130 0.128935480 0.251211050 N2 N 0.453717720 0.183691890 0.897588030 N3 N 0.427453380 -0.010543160 0.731790990 H1 H 0.475116770 0.100976870 0.610288250 H2 H 0.397626040 0.129143030 0.235416030 H3 H 0.510222430 0.143829650 0.748141370 H4 H 0.527892810 0.183758570 0.880116420 H5 H 0.143461390 0.143425750 0.834207740 H6 H 0.442826220 0.115580290 0.414589730 H7 H 0.122332000 0.099652790 0.689879800 H8 H 0.496669460 0.043602070 0.662592420 H9 H 0.074529050 0.114525240 0.493050910 H10 H 0.129601770 0.040919300 0.746708730 H11 H 0.501697510 -0.009977630 0.714752710 H12 H 0.254880310 -0.061135370 0.820364800 H13 H 0.292927420 0.220237630 1.060537770 H14 H 0.103741560 0.140899600 0.124239330 H15 H 0.474091010 0.218046780 1.009862040 H16 H 0.289436710 0.140612930 0.095994370 H17 H 0.436957110 -0.056590890 0.775450540 O1 O 0.020690280 0.128508530 0.309613800 O2 O 0.127633990 -0.014450030 0.802179100 O3 O 0.154558840 0.184636250 0.972141630 #END data_TH1_02333 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,-z _cell_length_a 12.7853 _cell_length_b 14.0089 _cell_length_c 18.4002 _cell_angle_alpha 90.0 _cell_angle_beta 123.2611 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.409270490 0.900226560 0.235453720 C2 C 0.846381890 0.699118420 0.295271240 C3 C 0.330498480 0.733051830 0.396928320 C4 C 0.638459710 0.905292260 0.277356440 C5 C 0.742782550 0.853873870 0.291312730 C6 C 0.294815260 0.818767440 0.518466010 C7 C 0.373847510 0.748479600 0.285154880 C8 C 0.303641430 0.671012640 0.450385270 C9 C 0.736974290 0.754102370 0.280741700 C10 C 0.337887880 0.832904380 0.407050980 C11 C 0.955420950 0.852972410 0.329704520 C12 C 0.625418190 0.706165830 0.256004250 C13 C 0.307193020 0.869124590 0.143499730 C14 C 0.363390470 0.891044400 0.355998720 C15 C 0.396123660 0.715844430 0.215490270 C16 C 0.523507800 0.756232360 0.242358370 C17 C 0.138091980 0.888279050 -0.005599600 C18 C 0.530579840 0.856412480 0.253191230 C19 C 0.227647520 0.928666300 0.075637420 C20 C 0.381008270 0.848663240 0.295966510 C21 C 0.035882490 0.745233120 -0.102683780 C22 C 0.348942580 0.691847080 0.335037030 C23 C 0.212533860 0.729659970 0.053269190 C24 C 0.299994470 0.768951340 0.132604140 C25 C 0.129940600 0.788641120 -0.017318130 C26 C -0.031146720 0.909107510 -0.154725490 C27 C 0.286453680 0.722391710 0.511983890 C28 C 0.956037290 0.757060780 0.320662020 C29 C -0.043914820 0.813956890 -0.170334100 N1 N 0.319698580 0.873248670 0.468013270 N2 N 0.852700560 0.900850680 0.315681110 N3 N 0.056679030 0.946143430 -0.075180560 H1 H 0.414783850 0.977518250 0.243826300 H2 H 0.325026310 0.944711070 0.475146480 H3 H 0.643912880 0.982280640 0.285691600 H4 H 0.856650010 0.972241130 0.323212200 H5 H 0.623957660 0.629347270 0.248417920 H6 H 0.368891280 0.968035900 0.364316080 H7 H 0.390622590 0.638668690 0.207137300 H8 H 0.233158430 1.005651460 0.084000510 H9 H 0.342639610 0.614780030 0.328818250 H10 H 0.203861750 0.653251480 0.042143120 H11 H 0.062676750 1.017418100 -0.066648930 H12 H -0.114330400 0.786854060 -0.233984610 H13 H 1.038801240 0.721242540 0.332227670 H14 H 0.266651330 0.681266220 0.552834430 H15 H 1.035969310 0.897196880 0.348503810 H16 H 0.282330320 0.858176670 0.563833820 H17 H -0.089553080 0.961238580 -0.204160280 O1 O 0.296854660 0.583816260 0.442546180 O2 O 0.027270450 0.658529560 -0.114197920 O3 O 0.843186020 0.612106740 0.286415200 #END data_TH1_02334 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 3/4-y,1/4+x,1/4+z 3 -x,1/2-y,+z 4 1/4+y,1/4-x,1/4+z 5 1/2+x,1/2+y,1/2+z 6 1/4-y,3/4+x,3/4+z 7 1/2-x,-y,1/2+z 8 3/4+y,3/4-x,3/4+z 9 -x,-y,-z 10 1/4+y,3/4-x,3/4-z 11 +x,1/2+y,-z 12 3/4-y,3/4+x,3/4-z 13 1/2-x,1/2-y,1/2-z 14 3/4+y,1/4-x,1/4-z 15 1/2+x,+y,1/2-z 16 1/4-y,1/4+x,1/4-z _cell_length_a 25.8163 _cell_length_b 25.8163 _cell_length_c 18.2547 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.774653690 0.129812310 -0.053870460 C2 C 0.723544420 -0.087431360 -0.090145440 C3 C 0.630855260 0.185455480 0.037205320 C4 C 0.798141380 0.033457900 -0.032495260 C5 C 0.784384780 -0.018932160 -0.042398120 C6 C 0.628769750 0.244704880 0.164829370 C7 C 0.680071420 0.138698150 -0.053845090 C8 C 0.579885810 0.203341820 0.065488850 C9 C 0.738451690 -0.032318010 -0.079367720 C10 C 0.677205360 0.197995020 0.073724210 C11 C 0.803612050 -0.109205480 -0.024573140 C12 C 0.706330600 0.007358430 -0.106397220 C13 C 0.773316320 0.150183590 -0.132417170 C14 C 0.725322460 0.180832910 0.046404930 C15 C 0.689541650 0.106099700 -0.122390530 C16 C 0.719693980 0.058511920 -0.096780220 C17 C 0.804367660 0.194262600 -0.239611710 C18 C 0.765931560 0.071425510 -0.059558190 C19 C 0.811718510 0.178296270 -0.166480670 C20 C 0.726330640 0.151565110 -0.016645380 C21 C 0.750324380 0.198328240 -0.354471120 C22 C 0.633143970 0.155484260 -0.027102680 C23 C 0.719976830 0.152928030 -0.241056660 C24 C 0.727082950 0.137314410 -0.169681080 C25 C 0.758511180 0.181703670 -0.277342940 C26 C 0.836218880 0.238624780 -0.346339810 C27 C 0.582812730 0.234017020 0.132387590 C28 C 0.760029270 -0.124701970 -0.059585100 C29 C 0.793076320 0.227848620 -0.385712260 N1 N 0.674830320 0.227494190 0.136999060 N2 N 0.815911930 -0.058061870 -0.015843630 N3 N 0.842219220 0.222589560 -0.275459870 H1 H 0.810331120 0.139752410 -0.025144120 H2 H 0.708043120 0.236421640 0.163039990 H3 H 0.833674480 0.043375950 -0.003882920 H4 H 0.848758390 -0.048395080 0.010595650 H5 H 0.671240300 -0.004222420 -0.134598170 H6 H 0.760869820 0.190724470 0.075000300 H7 H 0.653916120 0.096174430 -0.151068200 H8 H 0.847249850 0.188193870 -0.137849860 H9 H 0.596778210 0.146493880 -0.053928000 H10 H 0.685124320 0.143890050 -0.271608610 H11 H 0.874999980 0.231533000 -0.248356630 H12 H 0.789482810 0.241085750 -0.441694710 H13 H 0.751372920 -0.165470410 -0.065607380 H14 H 0.547018940 0.248191810 0.155754530 H15 H 0.831171990 -0.136321540 -0.001525640 H16 H 0.631712170 0.267426600 0.214538750 H17 H 0.868372650 0.260498490 -0.368615120 O1 O 0.539045040 0.192803380 0.034449770 O2 O 0.710609080 0.187778080 -0.388297890 O3 O 0.683650580 -0.099891410 -0.122206850 #END data_TH1_02335 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,1/2+y,1/2-z 4 1/2-x,-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,1/2-y,1/2+z 8 1/2+x,+y,1/2-z _cell_length_a 10.7403 _cell_length_b 25.2566 _cell_length_c 20.3659 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.187145400 0.110951150 0.674023600 C2 C -0.111121900 -0.080231020 0.662406520 C3 C -0.049236110 0.216902860 0.564199120 C4 C 0.081880410 0.032550300 0.734330460 C5 C 0.009105650 -0.013750530 0.729502750 C6 C -0.115376950 0.316035850 0.613221790 C7 C 0.061391340 0.134365420 0.577792790 C8 C -0.131019900 0.251379630 0.523665780 C9 C -0.034316080 -0.031460620 0.668106360 C10 C -0.005760490 0.233648800 0.625999410 C11 C -0.091199300 -0.087568040 0.782091820 C12 C -0.004109130 -0.002289370 0.611432310 C13 C 0.292835390 0.099055770 0.626042000 C14 C 0.071765120 0.200631570 0.664014000 C15 C 0.108024520 0.079062960 0.559957920 C16 C 0.066904120 0.042910460 0.616050710 C17 C 0.504206510 0.091273330 0.588832090 C18 C 0.109927160 0.060260220 0.678008100 C19 C 0.418244000 0.103898670 0.638762000 C20 C 0.104412790 0.151663240 0.639772430 C21 C 0.552475370 0.060545420 0.473858470 C22 C -0.014263170 0.166644800 0.540756860 C23 C 0.333950890 0.069420040 0.515383180 C24 C 0.249916380 0.081727570 0.564054960 C25 C 0.462700320 0.073972000 0.526890920 C26 C 0.716581660 0.083775400 0.552584900 C27 C -0.160351940 0.302344820 0.553454820 C28 C -0.135851210 -0.106741410 0.724619670 C29 C 0.682882210 0.066929990 0.491999100 N1 N -0.040337750 0.283128070 0.648940360 N2 N -0.020795090 -0.042533170 0.785191890 N3 N 0.630965050 0.095719960 0.600012090 H1 H 0.220307530 0.124319770 0.721839900 H2 H -0.009120420 0.295030130 0.693172990 H3 H 0.114928020 0.045881200 0.781949620 H4 H 0.010367330 -0.029786750 0.829072060 H5 H -0.038964150 -0.016963510 0.564913340 H6 H 0.104819160 0.213931040 0.711645490 H7 H 0.074903790 0.065716690 0.512214700 H8 H 0.451244820 0.117219330 0.686394590 H9 H -0.049277640 0.154920120 0.493000510 H10 H 0.304999030 0.055999120 0.467186480 H11 H 0.660456150 0.108107700 0.644368940 H12 H 0.752849410 0.057794690 0.455524010 H13 H -0.191305070 -0.142479680 0.723779310 H14 H -0.219534790 0.329257930 0.526396370 H15 H -0.108584900 -0.106718920 0.828789290 H16 H -0.136151290 0.353716240 0.636137570 H17 H 0.812973200 0.088755490 0.566957000 O1 O -0.169913360 0.237490240 0.469672150 O2 O 0.518136530 0.045408730 0.419522600 O3 O -0.149893950 -0.096309180 0.609330590 #END data_TH1_02336 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,1/2+z 3 1/2-x,1/2+y,1/2+z 4 1/2+x,1/2-y,+z _cell_length_a 15.1759 _cell_length_b 23.4746 _cell_length_c 8.7191 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.332066970 0.227039190 0.420198700 C2 C 0.097309860 0.050730120 0.644119490 C3 C 0.573739700 0.130975710 0.389301290 C4 C 0.185260410 0.171580580 0.394769830 C5 C 0.129971580 0.128355040 0.452625200 C6 C 0.675375340 0.131201990 0.123002680 C7 C 0.444494640 0.163082210 0.525915770 C8 C 0.656312060 0.096884080 0.386759630 C9 C 0.155071000 0.096415180 0.582067060 C10 C 0.547014840 0.162779710 0.260605480 C11 C -0.004991290 0.075011400 0.436207280 C12 C 0.236282160 0.108193250 0.653222430 C13 C 0.346331330 0.264080950 0.562096600 C14 C 0.468595170 0.194962110 0.264302700 C15 C 0.379992760 0.168612050 0.659600740 C16 C 0.290330000 0.150363700 0.596911160 C17 C 0.351942550 0.350191900 0.710453560 C18 C 0.264334850 0.182126890 0.466844350 C19 C 0.336058950 0.322292410 0.569937420 C20 C 0.418411790 0.194836160 0.395886820 C21 C 0.394839910 0.348065960 0.989684590 C22 C 0.521055570 0.131698640 0.522101290 C23 C 0.387841840 0.259665630 0.829269120 C24 C 0.372372530 0.232364260 0.692218580 C25 C 0.377904480 0.319110800 0.840890230 C26 C 0.357150960 0.436947720 0.856871550 C27 C 0.704803320 0.099717470 0.242676310 C28 C 0.015194480 0.042761390 0.560131840 C29 C 0.382254830 0.409605900 0.986495850 N1 N 0.598996120 0.161983710 0.130077590 N2 N 0.050022930 0.116658520 0.382820780 N3 N 0.342225280 0.408688490 0.722231210 H1 H 0.311978300 0.251529730 0.319838060 H2 H 0.579748460 0.184772310 0.038126110 H3 H 0.165277050 0.195983870 0.294803020 H4 H 0.032198220 0.139562880 0.290211180 H5 H 0.253699540 0.082847660 0.752626180 H6 H 0.448559150 0.219362890 0.164363270 H7 H 0.400053890 0.144155270 0.759802130 H8 H 0.316054020 0.346674680 0.469946490 H9 H 0.543446480 0.106770810 0.619227860 H10 H 0.407907580 0.236965200 0.931746340 H11 H 0.323644270 0.430843330 0.628754220 H12 H 0.393567060 0.433168190 1.091256960 H13 H -0.029720600 0.010127410 0.599576540 H14 H 0.765503440 0.075815930 0.233518200 H15 H -0.065675000 0.069717440 0.372378350 H16 H 0.710495290 0.133826680 0.015082460 H17 H 0.347470680 0.482632500 0.852296540 O1 O 0.680723860 0.068863680 0.497767930 O2 O 0.417550420 0.321723390 1.104692430 O3 O 0.118031120 0.022400990 0.756819650 #END data_TH1_02337 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 3/4-y,1/4+x,1/4+z 3 -x,1/2-y,+z 4 1/4+y,1/4-x,1/4+z 5 1/2+x,1/2+y,1/2+z 6 1/4-y,3/4+x,3/4+z 7 1/2-x,-y,1/2+z 8 3/4+y,3/4-x,3/4+z 9 -x,-y,-z 10 1/4+y,3/4-x,3/4-z 11 +x,1/2+y,-z 12 3/4-y,3/4+x,3/4-z 13 1/2-x,1/2-y,1/2-z 14 3/4+y,1/4-x,1/4-z 15 1/2+x,+y,1/2-z 16 1/4-y,1/4+x,1/4-z _cell_length_a 23.1879 _cell_length_b 23.1879 _cell_length_c 21.1746 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.678460700 0.084893730 0.055254510 C2 C 0.741658660 0.270350070 -0.114980400 C3 C 0.628236150 0.184239340 0.218484370 C4 C 0.669023550 0.133468980 -0.054399200 C5 C 0.685420760 0.179238660 -0.094393730 C6 C 0.523112970 0.165585230 0.278988950 C7 C 0.694919090 0.159768450 0.135049560 C8 C 0.613737200 0.220079340 0.274513950 C9 C 0.724050480 0.221884380 -0.073229070 C10 C 0.589977220 0.141741260 0.196186950 C11 C 0.678792830 0.226783750 -0.195070700 C12 C 0.746164370 0.218262820 -0.011466990 C13 C 0.736913210 0.060064210 0.074445990 C14 C 0.604174900 0.107998910 0.143017260 C15 C 0.749923850 0.163171880 0.095516480 C16 C 0.730207110 0.173623980 0.027634310 C17 C 0.808663260 -0.012982290 0.091455410 C18 C 0.691382070 0.131077220 0.005792000 C19 C 0.752753950 0.002877810 0.071860270 C20 C 0.656112790 0.117231350 0.113145890 C21 C 0.906839700 0.012708980 0.134129570 C22 C 0.680990620 0.192659020 0.186952640 C23 C 0.830315520 0.087012250 0.115429540 C24 C 0.775764530 0.102570760 0.096326950 C25 C 0.847768620 0.028919150 0.113341650 C26 C 0.879871570 -0.086832820 0.108141220 C27 C 0.557933310 0.207122090 0.302833400 C28 C 0.715726150 0.269153800 -0.177666290 C29 C 0.919529370 -0.048715900 0.129662310 N1 N 0.538091970 0.133555730 0.227313930 N2 N 0.663718780 0.182923890 -0.155192480 N3 N 0.825957960 -0.070119260 0.089459690 H1 H 0.648501560 0.052081400 0.038377690 H2 H 0.510782010 0.103122750 0.211278750 H3 H 0.639181750 0.100777420 -0.071190310 H4 H 0.636081710 0.152364410 -0.170236440 H5 H 0.775803550 0.251767180 0.003404320 H6 H 0.574346700 0.075310510 0.126189740 H7 H 0.779834040 0.195937290 0.112369210 H8 H 0.722900640 -0.029795510 0.055051180 H9 H 0.709497760 0.225710100 0.205290420 H10 H 0.861423810 0.118224580 0.132517980 H11 H 0.797906360 -0.100029160 0.073783450 H12 H 0.961831330 -0.063284650 0.144102160 H13 H 0.726806790 0.303278800 -0.210304230 H14 H 0.544855520 0.231738700 0.343786540 H15 H 0.659109730 0.225170670 -0.241429080 H16 H 0.481513880 0.155349330 0.299384780 H17 H 0.888511980 -0.132618660 0.104487330 O1 O 0.646509040 0.257355920 0.294669580 O2 O 0.941555670 0.048599440 0.153378410 O3 O 0.775271550 0.307961920 -0.097396860 #END data_TH1_02338 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,-z _cell_length_a 13.9111 _cell_length_b 17.5871 _cell_length_c 17.2609 _cell_angle_alpha 90.0 _cell_angle_beta 39.7183 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.004813830 0.008538910 0.309409570 C2 C -0.457721130 0.062576110 0.826609910 C3 C -0.263889520 -0.093662270 0.295800940 C4 C -0.128123380 0.101152990 0.486274870 C5 C -0.241911110 0.112060660 0.612628740 C6 C -0.251408660 -0.041600630 0.135666450 C7 C -0.179698900 -0.084064140 0.376296030 C8 C -0.359626260 -0.131590530 0.296011490 C9 C -0.337341520 0.051753820 0.693190410 C10 C -0.168748540 -0.032789770 0.216783990 C11 C -0.370841170 0.194735190 0.781478120 C12 C -0.317719380 -0.019774880 0.645912360 C13 C 0.090758070 -0.059005570 0.289856390 C14 C -0.078433100 0.002748190 0.217348390 C15 C -0.170099840 -0.103853690 0.456379410 C16 C -0.206726940 -0.030524560 0.522617780 C17 C 0.305968700 -0.130262090 0.198865810 C18 C -0.111647740 0.030513650 0.442709200 C19 C 0.244096030 -0.063475770 0.205176260 C20 C -0.084640150 -0.022994240 0.296473030 C21 C 0.276621420 -0.262220690 0.272015270 C22 C -0.267763860 -0.118683240 0.375615000 C23 C 0.056378740 -0.185232590 0.363393400 C24 C -0.004206360 -0.120094780 0.369678970 C25 C 0.212659190 -0.191507360 0.277822500 C26 C 0.523048670 -0.200620520 0.106416840 C27 C -0.345250600 -0.100361010 0.209238220 C28 C -0.466310960 0.139186950 0.863824940 C29 C 0.439700690 -0.261531930 0.179602820 N1 N -0.165180270 -0.008290070 0.138343740 N2 N -0.261513360 0.182392720 0.659421800 N3 N 0.459725590 -0.136603310 0.114739870 H1 H 0.078132210 0.055654490 0.247800880 H2 H -0.097020560 0.035274500 0.081882130 H3 H -0.055071440 0.148068920 0.424876300 H4 H -0.193108280 0.225464410 0.601611250 H5 H -0.393015000 -0.065028450 0.710317020 H6 H -0.005385750 0.049680970 0.155997920 H7 H -0.243315590 -0.150896160 0.517895730 H8 H 0.317096060 -0.016536740 0.143817350 H9 H -0.342168940 -0.165670140 0.435291770 H10 H -0.012384100 -0.233376100 0.422863050 H11 H 0.526279750 -0.092711060 0.058332800 H12 H 0.493135500 -0.311367790 0.170777700 H13 H -0.551666430 0.150736420 0.959812380 H14 H -0.412041610 -0.125506340 0.204964540 H15 H -0.375494450 0.251975930 0.807401020 H16 H -0.239228620 -0.017644060 0.070645270 H17 H 0.644299850 -0.199064700 0.037261360 O1 O -0.443339510 -0.184735060 0.364228740 O2 O 0.197156760 -0.316250340 0.340032850 O3 O -0.542092040 0.010716780 0.898334150 #END data_TH1_02339 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,1/2+y,1/2-z 4 1/2-x,-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,1/2-y,1/2+z 8 1/2+x,+y,1/2-z _cell_length_a 16.2963 _cell_length_b 17.6413 _cell_length_c 17.245 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.709291390 0.544542140 0.410347400 C2 C 0.681902190 0.385924040 0.703771370 C3 C 0.815394460 0.367335840 0.270134870 C4 C 0.620491940 0.504172730 0.527854910 C5 C 0.616258330 0.464987230 0.599004730 C6 C 0.748540960 0.327719040 0.126975440 C7 C 0.811500880 0.445546140 0.385037940 C8 C 0.855174670 0.305705420 0.224886280 C9 C 0.685627460 0.427425770 0.628800480 C10 C 0.745520420 0.405128270 0.241731600 C11 C 0.537635240 0.425331190 0.709828900 C12 C 0.759479100 0.429469230 0.586562270 C13 C 0.781466170 0.598099840 0.424263480 C14 C 0.708306080 0.463496520 0.285126820 C15 C 0.838386020 0.475567050 0.464149880 C16 C 0.763723890 0.467683400 0.517108750 C17 C 0.854079890 0.716520230 0.426897650 C18 C 0.693609710 0.505173350 0.487840220 C19 C 0.782062920 0.675060780 0.410932700 C20 C 0.741358310 0.483045970 0.355844640 C21 C 1.000665200 0.723058770 0.473076930 C22 C 0.847743110 0.388593630 0.342601980 C23 C 0.921863340 0.601219310 0.469048600 C24 C 0.851630460 0.560662770 0.453496570 C25 C 0.924369830 0.679931560 0.456024020 C26 C 0.925647490 0.835721260 0.429039570 C27 C 0.815783450 0.289143250 0.150925570 C28 C 0.602011000 0.388078340 0.741696460 C29 C 0.995286540 0.804031820 0.457093070 N1 N 0.713823470 0.384081990 0.170398550 N2 N 0.543659960 0.462862380 0.640691900 N3 N 0.856730620 0.793985840 0.414130170 H1 H 0.655174290 0.573453190 0.387792050 H2 H 0.663823600 0.411200510 0.150186710 H3 H 0.566601120 0.532975820 0.505366100 H4 H 0.494099750 0.489774300 0.619260880 H5 H 0.811765950 0.399987110 0.611062420 H6 H 0.654400410 0.492309760 0.262683250 H7 H 0.892419250 0.446694450 0.486668380 H8 H 0.728149440 0.703840190 0.388460640 H9 H 0.901577500 0.358407680 0.362842040 H10 H 0.976986390 0.574736030 0.491495210 H11 H 0.806365290 0.820049520 0.393286110 H12 H 1.048818920 0.838577720 0.468292350 H13 H 0.595298150 0.358904470 0.796491550 H14 H 0.841817970 0.244830420 0.115243440 H15 H 0.477832620 0.427564260 0.737148700 H16 H 0.718441800 0.316216020 0.072223260 H17 H 0.920495680 0.895758940 0.416814110 O1 O 0.916118250 0.272061710 0.248662080 O2 O 1.062591370 0.692191130 0.498471350 O3 O 0.741698450 0.352804330 0.730708390 #END data_TH1_02340 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 25.1388 _cell_length_b 21.8857 _cell_length_c 18.4385 _cell_angle_alpha 90.0 _cell_angle_beta 34.4455 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.192328850 0.209953560 0.813499180 C2 C 0.395027580 0.434402250 0.644939690 C3 C 0.359935840 0.083167960 0.749082690 C4 C 0.190002920 0.322916750 0.857928800 C5 C 0.241742080 0.376627680 0.813593200 C6 C 0.277927870 0.002477720 0.939688050 C7 C 0.342605470 0.163950710 0.680321610 C8 C 0.422010850 0.040709800 0.720189470 C9 C 0.339725640 0.378025200 0.692714020 C10 C 0.261874580 0.082915600 0.869744470 C11 C 0.245089950 0.481648160 0.848121290 C12 C 0.385544370 0.324986490 0.616438620 C13 C 0.220157370 0.195850050 0.703958130 C14 C 0.203682440 0.123373400 0.896084640 C15 C 0.373379070 0.211340550 0.589711960 C16 C 0.335161750 0.272522990 0.659555800 C17 C 0.196721620 0.171206580 0.604691140 C18 C 0.236791110 0.271734840 0.781133150 C19 C 0.159417030 0.183360570 0.716002700 C20 C 0.244231570 0.163224860 0.801888680 C21 C 0.334684930 0.159059020 0.364946340 C22 C 0.399291650 0.124428670 0.654782710 C23 C 0.354802070 0.184725690 0.473800230 C24 C 0.318518930 0.196595520 0.582336200 C25 C 0.294530560 0.171806630 0.483005110 C26 C 0.171635560 0.146503600 0.507286930 C27 C 0.372637880 0.000373610 0.825763240 C28 C 0.339354550 0.486053730 0.732955070 C29 C 0.264904310 0.146359400 0.387500770 N1 N 0.223347650 0.042260240 0.962355670 N2 N 0.196847990 0.428889290 0.888455620 N3 N 0.137581120 0.158472070 0.613453860 H1 H 0.116433980 0.209371470 0.907312400 H2 H 0.153165070 0.042157800 1.048624840 H3 H 0.114405500 0.322316730 0.951369330 H4 H 0.126734580 0.427785090 0.974918350 H5 H 0.461021360 0.327545440 0.523878770 H6 H 0.128081900 0.122810010 0.989516030 H7 H 0.449160280 0.211920590 0.496045050 H8 H 0.083823830 0.182780370 0.809462900 H9 H 0.475006780 0.123483160 0.562884010 H10 H 0.429742410 0.184834130 0.378749710 H11 H 0.067619350 0.158066270 0.700621020 H12 H 0.289658720 0.136712940 0.305399230 H13 H 0.375513450 0.528442980 0.703774540 H14 H 0.413891360 -0.031622470 0.810785820 H15 H 0.202560870 0.519523290 0.914763560 H16 H 0.240021190 -0.027121520 1.019216230 H17 H 0.118760450 0.137176620 0.525921080 O1 O 0.507662550 0.040239210 0.615594000 O2 O 0.419756360 0.159347970 0.257988740 O3 O 0.480502190 0.436531790 0.539852220 #END data_TH1_02341 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,1/2+z 3 1/2-x,1/2+y,1/2+z 4 1/2+x,1/2-y,+z _cell_length_a 10.5537 _cell_length_b 16.4348 _cell_length_c 16.9337 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.495490870 0.649028810 0.437625810 C2 C 0.974869920 0.583789930 0.282634890 C3 C 0.630373080 0.714405720 0.669582180 C4 C 0.646432220 0.673123610 0.319323470 C5 C 0.763952390 0.655753860 0.283483640 C6 C 0.551062340 0.856898400 0.743939670 C7 C 0.622747880 0.624924840 0.556530150 C8 C 0.680729050 0.733098540 0.749565100 C9 C 0.850660350 0.602570200 0.319870770 C10 C 0.544523460 0.767156990 0.631837590 C11 C 0.909092260 0.675194980 0.175636560 C12 C 0.818504030 0.566849300 0.392688580 C13 C 0.441056990 0.563845800 0.449980490 C14 C 0.497365610 0.748817590 0.555992190 C15 C 0.654095010 0.550524540 0.506104390 C16 C 0.703850050 0.583734180 0.427756470 C17 C 0.285997780 0.457072100 0.444273340 C18 C 0.617627460 0.637246900 0.390585480 C19 C 0.321720660 0.538140720 0.428557330 C20 C 0.536575170 0.678416140 0.519286200 C21 C 0.334244360 0.317496460 0.498159120 C22 C 0.668671240 0.642921430 0.630558360 C23 C 0.492152830 0.431187730 0.502473540 C24 C 0.527179770 0.510290860 0.487184830 C25 C 0.370854040 0.403121210 0.481285560 C26 C 0.129293490 0.351033240 0.437960870 C27 C 0.633755910 0.808816620 0.783483790 C28 C 0.996653250 0.624647590 0.207461040 C29 C 0.206276860 0.296092820 0.473348680 N1 N 0.507010190 0.837461300 0.670387160 N2 N 0.795872510 0.690830850 0.211833980 N3 N 0.166685800 0.429282120 0.423496760 H1 H 0.429007370 0.690324360 0.408921470 H2 H 0.445573560 0.875118480 0.643270160 H3 H 0.580183940 0.714255540 0.290753100 H4 H 0.733690180 0.728870270 0.185905790 H5 H 0.887309820 0.526189460 0.419178550 H6 H 0.431141710 0.789933190 0.527377590 H7 H 0.720482680 0.509296600 0.534768110 H8 H 0.255517870 0.579291280 0.399971280 H9 H 0.734847420 0.603580990 0.661201810 H10 H 0.555258980 0.388159360 0.530882120 H11 H 0.106120760 0.467990530 0.397019940 H12 H 0.173919570 0.234620790 0.483991070 H13 H 1.085371290 0.613507670 0.177374220 H14 H 0.666878420 0.825870870 0.841615010 H15 H 0.923581020 0.706075720 0.119852510 H16 H 0.515125100 0.913356890 0.768178670 H17 H 0.033949380 0.336253810 0.419121600 O1 O 0.755672450 0.687893030 0.783447560 O2 O 0.406856100 0.269531880 0.530400510 O3 O 1.051762370 0.537603860 0.313435140 #END data_TH1_02342 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 +z,+x,+y 3 +y,+z,+x 4 -x,-y,-z 5 -z,-x,-y 6 -y,-z,-x _cell_length_a 20.3586 _cell_length_b 20.3586 _cell_length_c 20.3586 _cell_angle_alpha 112.1559 _cell_angle_beta 112.1559 _cell_angle_gamma 112.1559 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.187321700 0.433121870 0.621415940 C2 C 0.573227450 0.674123580 0.844097140 C3 C 0.125121580 0.579980440 0.536758870 C4 C 0.336058650 0.458450130 0.663182040 C5 C 0.429816950 0.519096470 0.718643620 C6 C 0.002914640 0.499649200 0.357426260 C7 C 0.203929580 0.568815170 0.650175670 C8 C 0.106892070 0.634635440 0.512379950 C9 C 0.474382610 0.609552900 0.785207770 C10 C 0.081913180 0.489639900 0.471158240 C11 C 0.570506380 0.547717790 0.761147680 C12 C 0.424044200 0.638796040 0.795739300 C13 C 0.168680670 0.446624430 0.689582750 C14 C 0.099700800 0.438440710 0.495037900 C15 C 0.268085250 0.599974090 0.743945570 C16 C 0.332531480 0.579701060 0.741667700 C17 C 0.105189800 0.404296660 0.757889200 C18 C 0.288603980 0.489036140 0.675080810 C19 C 0.115516680 0.380457830 0.689848300 C20 C 0.160076810 0.478157780 0.583639690 C21 C 0.138106340 0.520251870 0.896688360 C22 C 0.186482550 0.618682250 0.626745360 C23 C 0.202388160 0.560408360 0.822537430 C24 C 0.212540710 0.537265620 0.756178640 C25 C 0.148496010 0.494308080 0.824602410 C26 C 0.040873010 0.360416810 0.825186220 C27 C 0.042134820 0.586762460 0.417156440 C28 C 0.617438370 0.635485150 0.826360320 C29 C 0.080617020 0.445643770 0.891262280 N1 N 0.021563170 0.451737970 0.382656520 N2 N 0.479531450 0.490517040 0.708422640 N3 N 0.052189360 0.339391950 0.760087940 H1 H 0.153465980 0.363178960 0.570049390 H2 H -0.009277820 0.387085580 0.335828100 H3 H 0.302309210 0.388776730 0.612007160 H4 H 0.447504570 0.425765010 0.660748390 H5 H 0.460339910 0.708836360 0.847575890 H6 H 0.065994000 0.368770070 0.443895740 H7 H 0.301889810 0.669812720 0.795229830 H8 H 0.081798410 0.310795320 0.638670050 H9 H 0.218624330 0.688367780 0.675636590 H10 H 0.234811820 0.629079820 0.874840970 H11 H 0.021264220 0.275027950 0.712285240 H12 H 0.070344890 0.460128980 0.941812970 H13 H 0.689399110 0.679051310 0.866966770 H14 H 0.025979880 0.622861800 0.395100040 H15 H 0.602180470 0.517815530 0.747000660 H16 H -0.045339150 0.462975370 0.286436050 H17 H -0.002048250 0.304133610 0.820062290 O1 O 0.143898030 0.713505680 0.568589370 O2 O 0.175285530 0.598356550 0.955434640 O3 O 0.613314920 0.753256440 0.902493120 #END data_TH1_02343 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 1/2-x,1/2+y,-z 4 -x,-y,+z _cell_length_a 13.5114 _cell_length_b 27.4997 _cell_length_c 11.1739 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.781667850 0.236330080 0.785871170 C2 C 0.572841870 0.086469270 1.049673560 C3 C 0.631555540 0.363521000 0.920449980 C4 C 0.787525420 0.160317110 0.922532300 C5 C 0.734116060 0.124474780 0.985549630 C6 C 0.736300110 0.442941940 1.009820100 C7 C 0.632239330 0.283206270 0.832953030 C8 C 0.574969810 0.406158290 0.965366610 C9 C 0.629960970 0.124086430 0.983574420 C10 C 0.735704030 0.362979970 0.922674170 C11 C 0.733710350 0.053848080 1.112471850 C12 C 0.579647450 0.160027620 0.917732620 C13 C 0.739904100 0.230905480 0.659528730 C14 C 0.788603980 0.322355910 0.879830850 C15 C 0.589179710 0.236418470 0.780789100 C16 C 0.631652190 0.195039080 0.856178000 C17 C 0.744040780 0.221637720 0.445891930 C18 C 0.736236230 0.195014090 0.858895910 C19 C 0.794267520 0.226325120 0.555898210 C20 C 0.736822450 0.283131310 0.835688710 C21 C 0.586145690 0.216708930 0.326353030 C22 C 0.580732040 0.322888500 0.874801810 C23 C 0.586426010 0.226369300 0.549250310 C24 C 0.635321700 0.230950480 0.656697360 C25 C 0.639924790 0.221627500 0.441828370 C26 C 0.749903730 0.212366230 0.231997190 C27 C 0.636225120 0.445793900 1.010219580 C28 C 0.633600020 0.051414840 1.114271130 C29 C 0.650013290 0.212086830 0.221857030 N1 N 0.785515500 0.403019110 0.967652910 N2 N 0.783426130 0.089065570 1.050445790 N3 N 0.796492180 0.216970350 0.340031410 H1 H 0.862358000 0.236294240 0.788006290 H2 H 0.860037320 0.402554000 0.969157480 H3 H 0.867899130 0.160295550 0.924638320 H4 H 0.857953270 0.089414490 1.051740040 H5 H 0.499462340 0.158732940 0.918016480 H6 H 0.868977630 0.322303970 0.881940270 H7 H 0.508611420 0.236456370 0.778665460 H8 H 0.874640290 0.226294040 0.558055340 H9 H 0.500566180 0.324437090 0.874317890 H10 H 0.506359180 0.226234090 0.543099390 H11 H 0.870985830 0.216987290 0.343148710 H12 H 0.615349470 0.208389110 0.135086800 H13 H 0.596422510 0.023105360 1.164208870 H14 H 0.599450370 0.477883140 1.044198190 H15 H 0.780074640 0.028131460 1.159888060 H16 H 0.783029140 0.472013350 1.042765790 H17 H 0.798548500 0.208974290 0.155398000 O1 O 0.484157200 0.407322360 0.964216300 O2 O 0.495407920 0.216634020 0.320936920 O3 O 0.482015090 0.085523360 1.049089890 #END data_TH1_02344 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,-y,1/2-z 3 -x,1/2+y,1/2-z 4 1/2-x,1/2-y,+z 5 -x,-y,-z 6 1/2-x,+y,1/2+z 7 +x,1/2-y,1/2+z 8 1/2+x,1/2+y,-z _cell_length_a 20.6931 _cell_length_b 18.0199 _cell_length_c 20.057 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.602226690 0.882719570 0.241276590 C2 C 0.590538950 0.629644680 0.063051700 C3 C 0.409268280 0.875502130 0.322423190 C4 C 0.651870730 0.759242040 0.199518780 C5 C 0.647351740 0.698555640 0.155387410 C6 C 0.387427130 0.879523130 0.459516120 C7 C 0.484339120 0.876009040 0.230209790 C8 C 0.341473760 0.872829810 0.346891860 C9 C 0.595809960 0.693376200 0.109834050 C10 C 0.461533510 0.879972370 0.367151980 C11 C 0.690560180 0.583518640 0.114062240 C12 C 0.548700890 0.749686800 0.108887030 C13 C 0.599569710 0.948507630 0.193317790 C14 C 0.525625200 0.882486410 0.343393140 C15 C 0.506475410 0.874450600 0.157562810 C16 C 0.553031640 0.808955650 0.151924120 C17 C 0.632529010 1.064042690 0.144288330 C18 C 0.605041970 0.813487020 0.197421110 C19 C 0.641802400 1.007545850 0.191975370 C20 C 0.536387580 0.880499760 0.275663090 C21 C 0.570664920 1.119524310 0.048184310 C22 C 0.421816560 0.873563660 0.253489050 C23 C 0.538582310 0.999243040 0.101307500 C24 C 0.547556380 0.944052840 0.147817860 C25 C 0.580928460 1.060278950 0.098694320 C26 C 0.666382610 1.179821970 0.095947030 C27 C 0.335036670 0.875216390 0.419222150 C28 C 0.642286610 0.575188060 0.069076810 C29 C 0.617777830 1.179580070 0.050720130 N1 N 0.449033870 0.881868410 0.434962850 N2 N 0.693631010 0.643047080 0.156214840 N3 N 0.674120330 1.124179080 0.141602250 H1 H 0.642363670 0.886183940 0.276371090 H2 H 0.486504200 0.885068580 0.466877620 H3 H 0.691841110 0.762713190 0.234484810 H4 H 0.730466620 0.646864020 0.188853170 H5 H 0.509631160 0.744069300 0.073240020 H6 H 0.565619840 0.885937080 0.378331360 H7 H 0.466396420 0.870988060 0.122524930 H8 H 0.681774430 1.010982210 0.226942150 H9 H 0.380533790 0.870119210 0.220363090 H10 H 0.499335040 0.997984090 0.065529000 H11 H 0.711009070 1.126759060 0.174274590 H12 H 0.612940210 1.224431370 0.015236150 H13 H 0.641202640 0.527454110 0.036406480 H14 H 0.286900660 0.873444920 0.440171830 H15 H 0.729415800 0.543657600 0.119257850 H16 H 0.383600610 0.881351460 0.513351730 H17 H 0.701834780 1.223948960 0.098588430 O1 O 0.295252940 0.868908220 0.308694760 O2 O 0.525953360 1.117265240 0.008017330 O3 O 0.545960830 0.624112230 0.022983160 #END data_TH1_02345 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 29.1033 _cell_length_b 26.4251 _cell_length_c 13.7862 _cell_angle_alpha 90.0 _cell_angle_beta 141.3416 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.328453920 0.896918070 0.877344490 C2 C 0.623592250 0.961475330 1.263018010 C3 C 0.379671840 0.767919250 1.141252200 C4 C 0.425413760 0.968501730 1.026364720 C5 C 0.497641610 0.982739550 1.120065720 C6 C 0.318111970 0.756361380 1.223625490 C7 C 0.391686370 0.816665750 1.013699870 C8 C 0.399782190 0.722495190 1.232285700 C9 C 0.547289950 0.946903800 1.164247350 C10 C 0.330675920 0.804450020 1.097164930 C11 C 0.590528100 1.047228920 1.261081410 C12 C 0.523873200 0.896536240 1.113595190 C13 C 0.301077060 0.872819500 0.738184230 C14 C 0.311984880 0.847374640 1.010825710 C15 C 0.419157450 0.829954530 0.957409770 C16 C 0.453400720 0.882571280 1.022143340 C17 C 0.218801760 0.857908100 0.469317500 C18 C 0.404088030 0.918933110 0.978593380 C19 C 0.235976750 0.883695250 0.584257260 C20 C 0.342410780 0.853065220 0.970160670 C21 C 0.249848260 0.794153710 0.390800790 C22 C 0.409863470 0.774793460 1.097961300 C23 C 0.333479490 0.811302430 0.669258150 C24 C 0.350331590 0.836431580 0.781597500 C25 C 0.267369460 0.821587990 0.510981070 C26 C 0.135592920 0.843566670 0.199355750 C27 C 0.364831510 0.719850390 1.269678340 C28 C 0.640950240 1.014669430 1.307649860 C29 C 0.179843350 0.808242460 0.231527800 N1 N 0.301054160 0.797582890 1.139941190 N2 N 0.520848090 1.032275520 1.170120060 N3 N 0.153779460 0.867947210 0.313463330 H1 H 0.290432600 0.924988520 0.843787650 H2 H 0.266007090 0.823768800 1.108269250 H3 H 0.387524880 0.996449670 0.992917080 H4 H 0.485232930 1.057853330 1.138375310 H5 H 0.563408440 0.869860430 1.149613220 H6 H 0.274115330 0.875344840 0.977375190 H7 H 0.457123410 0.801925840 0.990926660 H8 H 0.198114460 0.911655230 0.550871200 H9 H 0.447400790 0.745990350 1.133683610 H10 H 0.369689380 0.783137460 0.697517030 H11 H 0.119108460 0.893949460 0.283916010 H12 H 0.163908250 0.789610110 0.138643920 H13 H 0.695650460 1.027658600 1.379616000 H14 H 0.377234570 0.687686040 1.335799440 H15 H 0.602409370 1.086873320 1.293053280 H16 H 0.291627980 0.755047200 1.250303100 H17 H 0.083398080 0.854526930 0.081782440 O1 O 0.442411910 0.690227660 1.271867820 O2 O 0.291461780 0.762346090 0.424771390 O3 O 0.667703320 0.930786170 1.302815670 #END data_TH1_02346 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 -x,-y,-z 4 +x,-y,1/2+z _cell_length_a 23.587 _cell_length_b 17.797 _cell_length_c 13.5074 _cell_angle_alpha 90.0 _cell_angle_beta 130.2791 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.372341090 0.230487750 0.429748100 C2 C 0.112182640 0.095213630 -0.044119170 C3 C 0.399595410 0.422810610 0.269555550 C4 C 0.239815380 0.175581490 0.299117420 C5 C 0.177604290 0.142806860 0.182373680 C6 C 0.415464040 0.567327650 0.364184360 C7 C 0.382923890 0.289791180 0.278407940 C8 C 0.408783290 0.486501360 0.209730230 C9 C 0.177462770 0.129745450 0.079443380 C10 C 0.398872590 0.434735690 0.371744910 C11 C 0.054448880 0.091104310 0.055196750 C12 C 0.240371590 0.149872930 0.094545580 C13 C 0.434947160 0.178091470 0.467736780 C14 C 0.390135180 0.373920950 0.427764290 C15 C 0.373476140 0.206944070 0.240959280 C16 C 0.301138130 0.181869360 0.208415560 C17 C 0.541371590 0.097923940 0.606552440 C18 C 0.300562610 0.194677500 0.311032260 C19 C 0.486950360 0.145085070 0.587294800 C20 C 0.382299560 0.302539570 0.380981370 C21 C 0.599758750 0.035067570 0.524428190 C22 C 0.391460790 0.349214610 0.223854060 C23 C 0.488753120 0.119224230 0.384178720 C24 C 0.435598830 0.165273300 0.365208550 C25 C 0.542639460 0.084691720 0.505265630 C26 C 0.647945020 0.017866330 0.747258840 C27 C 0.416644950 0.559732480 0.265757270 C28 C 0.050723090 0.077042120 -0.047431190 C29 C 0.652270570 0.002816690 0.654018370 N1 N 0.406887610 0.507225170 0.416511440 N2 N 0.115609020 0.122956980 0.167217670 N3 N 0.594476680 0.063869650 0.725613330 H1 H 0.371863720 0.240360270 0.508885150 H2 H 0.406355260 0.515628110 0.489640640 H3 H 0.239362030 0.185427120 0.377966410 H4 H 0.115829590 0.132357660 0.240990310 H5 H 0.238518370 0.139094030 0.013506210 H6 H 0.389656120 0.383727940 0.506592360 H7 H 0.373950060 0.197091900 0.161937620 H8 H 0.486462320 0.154934540 0.666103440 H9 H 0.392255080 0.341910060 0.145084510 H10 H 0.491238140 0.107911360 0.308197680 H11 H 0.593465440 0.073417060 0.797950770 H12 H 0.695238530 -0.033816450 0.674153980 H13 H 0.001541760 0.051781420 -0.134748360 H14 H 0.423516790 0.608387740 0.226420880 H15 H 0.009362280 0.077986690 0.054537890 H16 H 0.421220350 0.621261540 0.407044550 H17 H 0.686450590 -0.005570470 0.844075300 O1 O 0.409538780 0.477261740 0.120532600 O2 O 0.601809350 0.022848010 0.437347360 O3 O 0.110975080 0.083394720 -0.134999080 #END data_TH1_02347 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,+z 3 1/4-x,1/4+y,1/4+z 4 1/4+x,1/4-y,1/4+z 5 +x,1/2+y,1/2+z 6 -x,1/2-y,1/2+z 7 1/4-x,3/4+y,3/4+z 8 1/4+x,3/4-y,3/4+z 9 1/2+x,+y,1/2+z 10 1/2-x,-y,1/2+z 11 3/4-x,1/4+y,3/4+z 12 3/4+x,1/4-y,3/4+z 13 1/2+x,1/2+y,+z 14 1/2-x,1/2-y,+z 15 3/4-x,3/4+y,1/4+z 16 3/4+x,3/4-y,1/4+z _cell_length_a 17.468 _cell_length_b 65.1725 _cell_length_c 13.4563 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.342615820 0.683846350 0.491845270 C2 C 0.336830100 0.605934710 0.699935440 C3 C 0.534763330 0.712373770 0.638358670 C4 C 0.339435300 0.644140290 0.485135550 C5 C 0.338065220 0.625510660 0.538383590 C6 C 0.654444280 0.729826270 0.530512370 C7 C 0.413580690 0.694529790 0.640352340 C8 C 0.599170360 0.721951180 0.693765390 C9 C 0.338271490 0.625483850 0.642980910 C10 C 0.533796380 0.712062890 0.533779630 C11 C 0.335170860 0.588618180 0.538021140 C12 C 0.339874680 0.644338850 0.693901210 C13 C 0.273831580 0.695124070 0.535799640 C14 C 0.472421710 0.702941650 0.482007730 C15 C 0.343038740 0.684216120 0.685159230 C16 C 0.341216490 0.662536270 0.642054680 C17 C 0.156296150 0.714235190 0.535077730 C18 C 0.340986660 0.662347590 0.537022230 C19 C 0.215941860 0.704417260 0.482890240 C20 C 0.413312210 0.694322510 0.535321390 C21 C 0.093207790 0.724858090 0.695502940 C22 C 0.473529280 0.703439860 0.690757130 C23 C 0.215759530 0.704919990 0.691642080 C24 C 0.274022810 0.695331250 0.640831840 C25 C 0.155801050 0.714552450 0.639661530 C26 C 0.038599760 0.733373580 0.532626830 C27 C 0.658889870 0.730643560 0.630923290 C28 C 0.335282400 0.587516810 0.638534160 C29 C 0.034693840 0.734236570 0.633066330 N1 N 0.594138870 0.720866360 0.482417290 N2 N 0.336504410 0.606931490 0.488476280 N3 N 0.097218520 0.723729220 0.484123440 H1 H 0.342442110 0.683691280 0.410808840 H2 H 0.593328330 0.720626800 0.407590030 H3 H 0.339265220 0.643992710 0.404417010 H4 H 0.336364090 0.606986880 0.413633360 H5 H 0.340000290 0.643796530 0.774415700 H6 H 0.472224340 0.702783520 0.401289700 H7 H 0.343218440 0.684370810 0.766073090 H8 H 0.215788700 0.704261170 0.402172030 H9 H 0.475978970 0.703931230 0.771216710 H10 H 0.213718650 0.705435910 0.772117200 H11 H 0.097688660 0.723483640 0.409291690 H12 H -0.012428830 0.741985430 0.669257450 H13 H 0.334207900 0.572790290 0.675562230 H14 H 0.707363430 0.737839220 0.666785400 H15 H 0.334021540 0.575105490 0.491177660 H16 H 0.698243420 0.736198670 0.482611740 H17 H -0.004324330 0.740248860 0.485023990 O1 O 0.601075730 0.722372440 0.784929760 O2 O 0.091760100 0.725307380 0.786678250 O3 O 0.337009190 0.605589200 0.791140510 #END data_TH1_02348 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,+y,1/2-z 4 1/2-x,1/2-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,-y,1/2+z 8 1/2+x,1/2+y,1/2-z _cell_length_a 21.8939 _cell_length_b 15.114 _cell_length_c 19.4467 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.667203230 0.283551670 0.219149860 C2 C 0.495462650 0.342411930 0.441544040 C3 C 0.600470400 0.033423320 0.143176830 C4 C 0.589891770 0.386675420 0.280282620 C5 C 0.548506730 0.398482790 0.335072960 C6 C 0.576066840 0.007345440 0.003961120 C7 C 0.634416090 0.129679180 0.234662700 C8 C 0.577569500 -0.054533170 0.120608770 C9 C 0.538984600 0.330718460 0.383547110 C10 C 0.609751850 0.102341520 0.095635470 C11 C 0.476113660 0.490469510 0.394567330 C12 C 0.571376850 0.250794240 0.376620370 C13 C 0.725636400 0.257962980 0.257196910 C14 C 0.631493370 0.185479480 0.117608920 C15 C 0.650422750 0.157264710 0.308055830 C16 C 0.611784850 0.239151640 0.323176480 C17 C 0.831941440 0.263737760 0.287273530 C18 C 0.620926690 0.307736640 0.274852310 C19 C 0.782451990 0.295135070 0.247811680 C20 C 0.643542750 0.198325990 0.186388510 C21 C 0.875360540 0.161798600 0.377466990 C22 C 0.613195950 0.048577440 0.213122460 C23 C 0.764908140 0.158792930 0.343983670 C24 C 0.716554050 0.189349890 0.305511660 C25 C 0.823516460 0.195449800 0.335560170 C26 C 0.938548680 0.270636850 0.316587730 C27 C 0.566166720 -0.061659320 0.046977830 C28 C 0.464853070 0.428027300 0.442889310 C29 C 0.933559390 0.205208530 0.363847730 N1 N 0.597186440 0.087232000 0.026835600 N2 N 0.516553450 0.477055800 0.342013030 N3 N 0.889671440 0.299678490 0.279090810 H1 H 0.674235300 0.336489250 0.181879130 H2 H 0.603861500 0.136638280 -0.007092540 H3 H 0.596908400 0.439387120 0.243145710 H4 H 0.523435410 0.525451430 0.307267270 H5 H 0.563018500 0.199926180 0.414773340 H6 H 0.638504540 0.238228830 0.080502920 H7 H 0.643397430 0.104404760 0.345267200 H8 H 0.789441740 0.347859920 0.210679610 H9 H 0.605576880 -0.005821490 0.248422800 H10 H 0.759929510 0.106317010 0.381565770 H11 H 0.895595460 0.348533970 0.244510360 H12 H 0.973093060 0.183685740 0.392698050 H13 H 0.432586370 0.440636560 0.483846160 H14 H 0.549428050 -0.124045500 0.027303430 H15 H 0.453824680 0.554451770 0.394728430 H16 H 0.567860330 0.003298740 -0.050877120 H17 H 0.981393600 0.303658610 0.305768310 O1 O 0.569167030 -0.115451130 0.161267620 O2 O 0.868949210 0.102293180 0.419813980 O3 O 0.486513140 0.284114200 0.484320090 #END data_TH1_02349 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,-y,1/2-z 3 -x,1/2+y,1/2-z 4 1/2-x,1/2-y,+z 5 -x,-y,-z 6 1/2-x,+y,1/2+z 7 +x,1/2-y,1/2+z 8 1/2+x,1/2+y,-z _cell_length_a 11.3292 _cell_length_b 34.8901 _cell_length_c 13.6593 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.202170620 0.122820370 0.755831780 C2 C 0.213260130 -0.000326040 0.470805570 C3 C 0.091650400 0.216117580 0.569967700 C4 C 0.140441040 0.054131430 0.705371710 C5 C 0.145171060 0.024870410 0.634280060 C6 C -0.097175340 0.263297670 0.620906740 C7 C 0.218235680 0.162455880 0.608147900 C8 C 0.058406710 0.247744870 0.502402770 C9 C 0.207644820 0.030323670 0.546309450 C10 C 0.029623890 0.209942850 0.657844470 C11 C 0.091262940 -0.038633050 0.582432610 C12 C 0.265489190 0.065450890 0.530143370 C13 C 0.332997270 0.131108890 0.772721780 C14 C 0.061926480 0.179867140 0.721374430 C15 C 0.318232040 0.133622200 0.593834870 C16 C 0.260964160 0.094042400 0.599444270 C17 C 0.510789410 0.141041730 0.865015900 C18 C 0.197924070 0.088194340 0.687479200 C19 C 0.388838100 0.133054120 0.862129200 C20 C 0.155216400 0.156568720 0.696175480 C21 C 0.703303030 0.155388860 0.780069260 C22 C 0.186586310 0.191825480 0.546233040 C23 C 0.515136370 0.144771990 0.687693180 C24 C 0.396114780 0.136981080 0.684734990 C25 C 0.574676130 0.146946130 0.777938760 C26 C 0.687789600 0.150899830 0.958888820 C27 C -0.041258850 0.270788320 0.535376970 C28 C 0.149734750 -0.035244070 0.496377830 C29 C 0.754347280 0.156862170 0.877939060 N1 N -0.063766380 0.233894910 0.681003650 N2 N 0.088309880 -0.009725330 0.649974290 N3 N 0.569616860 0.143202870 0.953719680 H1 H 0.153513510 0.118292830 0.823738180 H2 H -0.108023580 0.229424750 0.743919810 H3 H 0.091981780 0.049633980 0.773020150 H4 H 0.043654910 -0.013564140 0.712969020 H5 H 0.312809750 0.068752360 0.461685730 H6 H 0.013485600 0.175346490 0.789021920 H7 H 0.366807470 0.138143840 0.526027580 H8 H 0.340344430 0.128545440 0.929755790 H9 H 0.232544050 0.197334700 0.478064150 H10 H 0.566815890 0.149459360 0.621986720 H11 H 0.523729350 0.138968780 1.015935040 H12 H 0.847657630 0.162896500 0.884439330 H13 H 0.150423790 -0.058637240 0.444427670 H14 H -0.069801390 0.294265540 0.489409960 H15 H 0.043596240 -0.064347790 0.602708900 H16 H -0.171362810 0.280098890 0.646607350 H17 H 0.724146130 0.151878910 1.032188910 O1 O 0.111367950 0.253588420 0.425439790 O2 O 0.760551340 0.160635270 0.704959670 O3 O 0.267235200 0.003879380 0.393629710 #END data_TH1_02350 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 3/4-y,1/4+x,1/4+z 3 -x,1/2-y,+z 4 1/4+y,1/4-x,1/4+z 5 1/2+x,1/2+y,1/2+z 6 1/4-y,3/4+x,3/4+z 7 1/2-x,-y,1/2+z 8 3/4+y,3/4-x,3/4+z 9 -x,-y,-z 10 1/4+y,3/4-x,3/4-z 11 +x,1/2+y,-z 12 3/4-y,3/4+x,3/4-z 13 1/2-x,1/2-y,1/2-z 14 3/4+y,1/4-x,1/4-z 15 1/2+x,+y,1/2-z 16 1/4-y,1/4+x,1/4-z _cell_length_a 32.9337 _cell_length_b 32.9337 _cell_length_c 10.7662 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.375213450 0.198957720 -0.083267870 C2 C 0.251909440 0.312869630 0.079454420 C3 C 0.298733930 0.100795000 -0.208352420 C4 C 0.345226060 0.271636250 -0.088438930 C5 C 0.314723570 0.298420250 -0.046810190 C6 C 0.308721870 0.065987070 -0.442372400 C7 C 0.319645940 0.150222980 -0.055452480 C8 C 0.271280390 0.067049300 -0.245343230 C9 C 0.284229840 0.284902630 0.034921050 C10 C 0.329170300 0.115027660 -0.289141690 C11 C 0.285135760 0.365180070 -0.047088650 C12 C 0.284564170 0.244199460 0.074678330 C13 C 0.392364870 0.183007240 0.039206860 C14 C 0.355037290 0.147042350 -0.253087500 C15 C 0.319190620 0.173215300 0.067774430 C16 C 0.314309630 0.218014840 0.034141190 C17 C 0.443586120 0.165851730 0.189027440 C18 C 0.344758430 0.231979410 -0.047922710 C19 C 0.432772870 0.181573490 0.071788860 C20 C 0.350090460 0.164226410 -0.137468210 C21 C 0.424628440 0.135177270 0.395543380 C22 C 0.294428340 0.118972060 -0.090797540 C23 C 0.372553060 0.153682340 0.235710860 C24 C 0.361943040 0.169015070 0.121321180 C25 C 0.413591260 0.151819600 0.271668250 C26 C 0.495380800 0.148894390 0.337698710 C27 C 0.278875530 0.050877990 -0.369195360 C28 C 0.254967720 0.354135640 0.031454200 C29 C 0.468063800 0.134913930 0.421454020 N1 N 0.333333470 0.097080550 -0.404770860 N2 N 0.314310510 0.338490540 -0.085799610 N3 N 0.483947620 0.163976850 0.224662760 H1 H 0.398696860 0.209748470 -0.146588710 H2 H 0.355132320 0.107312180 -0.462428090 H3 H 0.368622170 0.282371860 -0.151514410 H4 H 0.336157640 0.348096720 -0.144286690 H5 H 0.260669210 0.234736420 0.137581780 H6 H 0.378432700 0.157800780 -0.316129170 H7 H 0.295740740 0.162440210 0.130991600 H8 H 0.456156790 0.192321870 0.008691400 H9 H 0.270709960 0.107320700 -0.030771120 H10 H 0.350194610 0.142637890 0.301425340 H11 H 0.505359460 0.174033640 0.165383400 H12 H 0.478065380 0.123159080 0.510126490 H13 H 0.232325530 0.375962170 0.060380840 H14 H 0.259900560 0.026258300 -0.401612550 H15 H 0.287905550 0.395690100 -0.083694800 H16 H 0.314816610 0.054366080 -0.534627500 H17 H 0.527763610 0.148942400 0.355293580 O1 O 0.244554630 0.054217780 -0.176244470 O2 O 0.398926360 0.122781590 0.468889780 O3 O 0.225053400 0.301661720 0.150690200 #END data_TH1_02351 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 19.6849 _cell_length_b 24.1485 _cell_length_c 14.196 _cell_angle_alpha 90.0 _cell_angle_beta 55.6709 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.160642560 1.084548570 0.478181490 C2 C 0.147257090 0.851266300 0.584485270 C3 C 0.395977700 1.089843200 0.154017250 C4 C 0.081210930 0.991585540 0.538483330 C5 C 0.080261220 0.935001310 0.563703290 C6 C 0.413949020 1.138098600 -0.037223430 C7 C 0.308527830 1.065183890 0.353404930 C8 C 0.478937490 1.090208620 0.045014230 C9 C 0.147562010 0.910890400 0.558070600 C10 C 0.327713060 1.113258110 0.161215960 C11 C 0.010261610 0.847268240 0.619342920 C12 C 0.216016820 0.944061450 0.526849620 C13 C 0.178249890 1.111929520 0.559302650 C14 C 0.249328690 1.112686850 0.265026940 C15 C 0.285823070 1.040984210 0.467126460 C16 C 0.217052930 0.999294230 0.502201190 C17 C 0.159282210 1.175744960 0.702036750 C18 C 0.149061810 1.022993130 0.508190680 C19 C 0.134893860 1.155140610 0.632469830 C20 C 0.240485400 1.088843820 0.359475990 C21 C 0.253180050 1.173949020 0.769881490 C22 C 0.384986740 1.065781390 0.252013410 C23 C 0.269969710 1.108442180 0.621308410 C24 C 0.246257470 1.088280850 0.553342970 C25 C 0.226890610 1.152567240 0.696935480 C26 C 0.139179510 1.240047110 0.845053540 C27 C 0.482069910 1.116321490 -0.049926420 C28 C 0.072899330 0.821538870 0.615555120 C29 C 0.203569730 1.219646840 0.844318490 N1 N 0.338718990 1.136905990 0.064633060 N2 N 0.012988890 0.902251070 0.594426520 N3 N 0.117010560 1.219168830 0.776535000 H1 H 0.108168890 1.102809830 0.482810700 H2 H 0.289788760 1.153636700 0.069978680 H3 H 0.028957240 1.009791210 0.543080510 H4 H -0.035096590 0.919588770 0.598395900 H5 H 0.266839060 0.924258960 0.523289170 H6 H 0.197043250 1.130871340 0.269678100 H7 H 0.338219970 1.022749270 0.462495470 H8 H 0.082632360 1.173323270 0.637054470 H9 H 0.438758160 1.048109890 0.243665520 H10 H 0.321735200 1.091510880 0.619395700 H11 H 0.068654180 1.235690790 0.780043980 H12 H 0.219583020 1.237063620 0.899548990 H13 H 0.068896430 0.777971000 0.635739040 H14 H 0.540729850 1.117907110 -0.131646310 H15 H -0.045453170 0.825872290 0.642250110 H16 H 0.415076650 1.157659540 -0.106757410 H17 H 0.101620320 1.273972450 0.899757140 O1 O 0.539212140 1.069994630 0.036998530 O2 O 0.311974450 1.154311070 0.766657370 O3 O 0.205342980 0.829471920 0.580024160 #END data_TH1_02352 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 +z,+x,+y 3 +y,+z,+x 4 -x,-y,-z 5 -z,-x,-y 6 -y,-z,-x _cell_length_a 21.7961 _cell_length_b 21.7961 _cell_length_c 21.7961 _cell_angle_alpha 116.5907 _cell_angle_beta 116.5907 _cell_angle_gamma 116.5907 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.713301410 0.663200690 0.352098840 C2 C 0.288952270 0.350937110 0.165757170 C3 C 0.919954830 0.995023400 0.669565410 C4 C 0.553682550 0.479681330 0.267619830 C5 C 0.450467100 0.405775660 0.222747400 C6 C 1.147763280 1.157591350 0.885760270 C7 C 0.742634220 0.806653990 0.460591590 C8 C 0.986111480 1.107667090 0.775405650 C9 C 0.397808930 0.428262720 0.212953090 C10 C 0.970586140 0.970336430 0.677589340 C11 C 0.299251200 0.236573650 0.143777890 C12 C 0.449623450 0.525725840 0.248622460 C13 C 0.677466440 0.662091890 0.272824940 C14 C 0.907048110 0.863239830 0.576644400 C15 C 0.617708320 0.706690730 0.334907740 C16 C 0.550363540 0.597955620 0.292442910 C17 C 0.653814020 0.643219780 0.144315030 C18 C 0.602351040 0.574381520 0.301808040 C19 C 0.691826490 0.640990230 0.214328450 C20 C 0.794512580 0.782961680 0.469863760 C21 C 0.561525110 0.669212120 0.060650310 C22 C 0.804781700 0.911230370 0.559208320 C23 C 0.588466990 0.687849510 0.195064480 C24 C 0.625520550 0.685715010 0.263442430 C25 C 0.601947780 0.666630590 0.134221640 C26 C 0.631004700 0.623956280 0.015797120 C27 C 1.104270880 1.186778020 0.884117620 C28 C 0.244233200 0.253249720 0.132059390 C29 C 0.580494910 0.645895500 0.002352000 N1 N 1.083943180 1.052966380 0.786312730 N2 N 0.399291690 0.309812670 0.187601040 N3 N 0.666976780 0.622382770 0.084347070 H1 H 0.753376370 0.644972660 0.359310200 H2 H 1.119999070 1.035119310 0.791850160 H3 H 0.593630690 0.461558570 0.274821100 H4 H 0.437122840 0.293892410 0.194693080 H5 H 0.406955260 0.540650790 0.239977100 H6 H 0.946929980 0.845045210 0.583785370 H7 H 0.577698750 0.724896110 0.327715870 H8 H 0.731754700 0.622844250 0.221536510 H9 H 0.768313690 0.932885860 0.555975870 H10 H 0.548225470 0.705607900 0.185485790 H11 H 0.704112840 0.605651530 0.091696420 H12 H 0.552972460 0.646541670 -0.052493930 H13 H 0.165202590 0.193750120 0.097086140 H14 H 1.156953890 1.270247560 0.964309130 H15 H 0.267335070 0.164505960 0.119207310 H16 H 1.235325200 1.215211830 0.965659410 H17 H 0.645810170 0.606445410 -0.026805160 O1 O 0.943495700 1.130814780 0.770228920 O2 O 0.516131200 0.689493540 0.050754650 O3 O 0.241735330 0.369090090 0.156561910 #END data_TH1_02353 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 1/2-x,1/2+y,-z 4 -x,-y,+z _cell_length_a 20.1409 _cell_length_b 13.8466 _cell_length_c 11.3393 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.526241460 0.293025820 0.587081870 C2 C 0.697290260 -0.025915260 0.719716490 C3 C 0.671265330 0.521712180 0.567275620 C4 C 0.566984590 0.118185190 0.550373990 C5 C 0.609325710 0.042306110 0.585312090 C6 C 0.680226180 0.641249980 0.370117750 C7 C 0.618382310 0.388333230 0.667389720 C8 C 0.722443850 0.599113480 0.566485380 C9 C 0.652418920 0.053594130 0.682050980 C10 C 0.628100820 0.508606300 0.470980340 C11 C 0.649629300 -0.119482310 0.556591280 C12 C 0.652722690 0.141823760 0.743641550 C13 C 0.489304150 0.315024380 0.701641030 C14 C 0.579747070 0.434982930 0.472688970 C15 C 0.605430770 0.315730510 0.766186440 C16 C 0.611434260 0.215962000 0.709664720 C17 C 0.395242860 0.343721260 0.826971700 C18 C 0.568394660 0.203679100 0.612362940 C19 C 0.421540120 0.322956150 0.714555640 C20 C 0.575340980 0.375951720 0.570109790 C21 C 0.410349300 0.378098140 1.043613690 C22 C 0.665544290 0.460231450 0.665569240 C23 C 0.506544150 0.347628440 0.908648010 C24 C 0.532298850 0.327369890 0.798994280 C25 C 0.437507740 0.356179690 0.924643780 C26 C 0.300342200 0.372275330 0.950873200 C27 C 0.723227910 0.657714830 0.459723770 C28 C 0.692217810 -0.113351960 0.648727280 C29 C 0.338194990 0.385082200 1.048352770 N1 N 0.633851130 0.569219840 0.374370770 N2 N 0.609147990 -0.044595110 0.524853340 N3 N 0.327324930 0.352188640 0.842978510 H1 H 0.493047910 0.283509400 0.511998540 H2 H 0.602913550 0.559713130 0.305567140 H3 H 0.533915170 0.108737430 0.475588260 H4 H 0.578276350 -0.052511230 0.455657110 H5 H 0.686470740 0.148229140 0.817698310 H6 H 0.546673220 0.425476790 0.397920330 H7 H 0.638578100 0.325234780 0.841150260 H8 H 0.388490910 0.313479260 0.639747210 H9 H 0.699508300 0.472199660 0.738273250 H10 H 0.537739730 0.357629590 0.985585760 H11 H 0.297175740 0.343247170 0.772968220 H12 H 0.315359320 0.400909030 1.132488770 H13 H 0.723614510 -0.173877080 0.671643600 H14 H 0.759363420 0.715282850 0.453707440 H15 H 0.645162470 -0.183832640 0.502857480 H16 H 0.680060780 0.684021390 0.290135980 H17 H 0.246677700 0.377184310 0.952676270 O1 O 0.760549420 0.611682660 0.649561850 O2 O 0.446376310 0.389240660 1.129858980 O3 O 0.735234180 -0.017473580 0.803798530 #END data_TH1_02354 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 13.9465 _cell_length_b 21.4327 _cell_length_c 20.8507 _cell_angle_alpha 90.0 _cell_angle_beta 91.1641 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.074087900 1.061297990 0.431182840 C2 C 0.152997830 0.958848280 0.180286470 C3 C -0.153913350 1.189094730 0.380130330 C4 C 0.097148500 0.964644870 0.358556690 C5 C 0.116540350 0.941523930 0.296852970 C6 C -0.326558900 1.189478570 0.445186510 C7 C 0.004405660 1.146047600 0.366404130 C8 C -0.229372350 1.234448800 0.359964920 C9 C 0.132477530 0.982685490 0.245562920 C10 C -0.168741110 1.147131170 0.430896700 C11 C 0.138800290 0.854034600 0.226487940 C12 C 0.128795310 1.047396090 0.256667560 C13 C 0.159689650 1.104399490 0.443659900 C14 C -0.096678750 1.104329280 0.449620470 C15 C 0.103278120 1.138364540 0.337190160 C16 C 0.109874730 1.070046120 0.316857780 C17 C 0.294315560 1.147786790 0.501791750 C18 C 0.094008780 1.028202810 0.367949970 C19 C 0.217929760 1.104774260 0.497786890 C20 C -0.011403100 1.104160330 0.417466640 C21 C 0.391263280 1.235315680 0.454977580 C22 C -0.066008060 1.187792060 0.348197230 C23 C 0.250183890 1.188231620 0.396601290 C24 C 0.175593630 1.146286000 0.392610360 C25 C 0.310937720 1.189747980 0.451296150 C26 C 0.428858010 1.190555070 0.560851180 C27 C -0.316908650 1.231043940 0.396815270 C28 C 0.154768610 0.891042240 0.175144400 C29 C 0.448753720 1.232129340 0.514043910 N1 N -0.255324090 1.148521700 0.462230420 N2 N 0.120186910 0.877865890 0.285776160 N3 N 0.354215910 1.149391640 0.555560450 H1 H 0.061847110 1.028991860 0.470583370 H2 H -0.265778910 1.118454270 0.498542400 H3 H 0.084948610 0.932481830 0.397815430 H4 H 0.108755960 0.848499210 0.322544380 H5 H 0.141369100 1.077845420 0.216187800 H6 H -0.108839690 1.072141120 0.488863530 H7 H 0.115492790 1.170621560 0.297847810 H8 H 0.205713460 1.072591430 0.537026080 H9 H -0.056824760 1.220696840 0.309320770 H10 H 0.264876200 1.221141180 0.358565620 H11 H 0.342189450 1.119325170 0.591634570 H12 H 0.508326350 1.264106810 0.519659780 H13 H 0.169303980 0.870769800 0.128845620 H14 H -0.374596620 1.262847950 0.384472230 H15 H 0.139838820 0.803579560 0.223596530 H16 H -0.391038010 1.186261130 0.473094520 H17 H 0.470755010 1.187497150 0.605053530 O1 O -0.217828810 1.271399260 0.315810390 O2 O 0.406915300 1.272292400 0.411469870 O3 O 0.167059220 0.993977290 0.134943090 #END data_TH1_02355 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,+y,1/2-z 4 1/2-x,1/2-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,-y,1/2+z 8 1/2+x,1/2+y,1/2-z _cell_length_a 15.364 _cell_length_b 19.2872 _cell_length_c 21.2706 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.455352280 0.298576640 0.110537930 C2 C 0.136923360 0.403912280 0.221505110 C3 C 0.459058400 0.417231880 -0.061356000 C4 C 0.375526250 0.351713580 0.206347080 C5 C 0.296834740 0.376922580 0.231663490 C6 C 0.606401420 0.490956110 -0.098482870 C7 C 0.387954530 0.342488180 0.013900170 C8 C 0.455725290 0.457003120 -0.121197730 C9 C 0.220288950 0.377458670 0.195312870 C10 C 0.534676790 0.416543660 -0.024008820 C11 C 0.218384260 0.426362740 0.318625510 C12 C 0.223288550 0.352452230 0.133199350 C13 C 0.428886310 0.226215440 0.088461290 C14 C 0.537113120 0.378640750 0.032646580 C15 C 0.314779400 0.299012720 0.042366230 C16 C 0.300033740 0.327831510 0.108411540 C17 C 0.438816140 0.102554050 0.077465910 C18 C 0.376436430 0.327577350 0.145422480 C19 C 0.471982790 0.165311470 0.101590640 C20 C 0.464306620 0.342228330 0.050964930 C21 C 0.327235420 0.036170140 0.014820160 C22 C 0.385696570 0.379508820 -0.041383510 C23 C 0.320234030 0.165110710 0.027914740 C24 C 0.352512740 0.226411780 0.051418210 C25 C 0.362822380 0.102029050 0.040516570 C26 C 0.450026410 -0.021283630 0.067053520 C27 C 0.535820140 0.493785180 -0.136547950 C28 C 0.142531860 0.428317480 0.286226670 C29 C 0.377319550 -0.025397720 0.031238890 N1 N 0.606769800 0.453718850 -0.043784610 N2 N 0.293687820 0.401579640 0.292769830 N3 N 0.480593140 0.040395640 0.089784150 H1 H 0.514280620 0.298396900 0.139114400 H2 H 0.660807970 0.453152740 -0.016988800 H3 H 0.434238780 0.351527270 0.234794550 H4 H 0.348537360 0.401151160 0.318693440 H5 H 0.163255880 0.353570410 0.106443930 H6 H 0.595795810 0.378446800 0.061126180 H7 H 0.255941530 0.299197530 0.013831540 H8 H 0.530681570 0.165151060 0.130053040 H9 H 0.328500850 0.381089030 -0.071188640 H10 H 0.261895170 0.162957660 -0.000680290 H11 H 0.534959440 0.040892830 0.116232590 H12 H 0.354787780 -0.074983750 0.013948830 H13 H 0.084035090 0.448236040 0.307996650 H14 H 0.537557340 0.523716630 -0.179527660 H15 H 0.223809050 0.444251130 0.366737730 H16 H 0.666463910 0.517930720 -0.109105030 H17 H 0.488075230 -0.066447340 0.079734360 O1 O 0.390404260 0.458267100 -0.154405760 O2 O 0.261081790 0.034632910 -0.017506690 O3 O 0.069497330 0.404831620 0.190559990 #END data_TH1_02356 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 46.5038 _cell_length_b 11.6393 _cell_length_c 12.5456 _cell_angle_alpha 90.0 _cell_angle_beta 107.4395 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.339721690 0.524564620 0.637592680 C2 C 0.352595170 0.955526580 0.879398250 C3 C 0.426513990 0.508573890 0.579716350 C4 C 0.336003730 0.638571160 0.810260000 C5 C 0.339402500 0.744887500 0.866552250 C6 C 0.462562450 0.312911870 0.632604590 C7 C 0.380315230 0.606708010 0.574061930 C8 C 0.456176190 0.509070640 0.557481790 C9 C 0.348932580 0.842950570 0.820804310 C10 C 0.416683550 0.411809580 0.626403100 C11 C 0.336501560 0.856298670 1.024442940 C12 C 0.355047370 0.833528740 0.717879340 C13 C 0.318402790 0.556161440 0.522892160 C14 C 0.388510880 0.412282460 0.647116760 C15 C 0.357370820 0.704528890 0.551255790 C16 C 0.351743790 0.729833470 0.662822410 C17 C 0.275112580 0.539545620 0.360939290 C18 C 0.342155140 0.632017570 0.709678500 C19 C 0.292325270 0.499069820 0.466757310 C20 C 0.370711300 0.508962980 0.620971770 C21 C 0.266428560 0.680286670 0.201702370 C22 C 0.407818490 0.606089940 0.553898470 C23 C 0.311148820 0.693320600 0.372645370 C24 C 0.327977810 0.653935160 0.475929910 C25 C 0.284394600 0.636810490 0.313233330 C26 C 0.231606950 0.521283870 0.199519950 C27 C 0.473347230 0.403022850 0.587913380 C28 C 0.345575020 0.953791480 0.985078500 C29 C 0.239259600 0.614227680 0.148966040 N1 N 0.435131520 0.315970530 0.651726470 N2 N 0.333408510 0.754416180 0.967866450 N3 N 0.248775270 0.484102680 0.302271270 H1 H 0.332324590 0.449123340 0.673787550 H2 H 0.428052350 0.246828040 0.685125100 H3 H 0.328637090 0.563404060 0.846285020 H4 H 0.326593900 0.684137470 1.000448810 H5 H 0.362345560 0.910590930 0.684900240 H6 H 0.381133520 0.337157090 0.683168740 H7 H 0.364759080 0.779854330 0.515120510 H8 H 0.284964610 0.423922590 0.502830460 H9 H 0.416034570 0.679178990 0.518042030 H10 H 0.317680790 0.767933150 0.333636660 H11 H 0.242176450 0.414522700 0.336564670 H12 H 0.225204990 0.641504480 0.067615090 H13 H 0.347807220 1.033083170 1.031809860 H14 H 0.495143140 0.397961410 0.573800640 H15 H 0.331183630 0.853347730 1.102757730 H16 H 0.474992070 0.233445010 0.655731970 H17 H 0.211513590 0.471149930 0.161645840 O1 O 0.465151970 0.592597240 0.516852290 O2 O 0.274147230 0.764921090 0.158677420 O3 O 0.360889210 1.042001170 0.840901590 #END data_TH1_02357 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 8.9209 _cell_length_b 31.8606 _cell_length_c 19.6619 _cell_angle_alpha 90.0 _cell_angle_beta 147.0351 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.896383510 0.378210250 0.206670370 C2 C 0.749571570 0.404486150 0.440394770 C3 C 0.181635270 0.443709870 -0.141140880 C4 C 1.097441160 0.402215370 0.398852260 C5 C 1.053787870 0.408172770 0.452472490 C6 C 0.224534970 0.503655310 -0.227532020 C7 C 0.401014830 0.393324010 0.016475230 C8 C -0.073403050 0.465056310 -0.261868510 C9 C 0.798010680 0.398339200 0.384823070 C10 C 0.439803630 0.453368560 -0.071449440 C11 C 1.226174960 0.429948840 0.627201010 C12 C 0.585754660 0.382444030 0.262633690 C13 C 0.818709140 0.332068910 0.168237670 C14 C 0.680302310 0.432926150 0.042905920 C15 C 0.421703350 0.359793500 0.079653810 C16 C 0.627984990 0.376610840 0.210147860 C17 C 0.872051520 0.260542090 0.152354530 C18 C 0.885835260 0.386609410 0.279102010 C19 C 0.973978550 0.301916820 0.194963010 C20 C 0.658991850 0.403314560 0.085539580 C21 C 0.505964310 0.206614620 0.038118500 C22 C 0.166502080 0.413306550 -0.095120400 C23 C 0.461673380 0.281640360 0.057716280 C24 C 0.560820670 0.322039130 0.099221030 C25 C 0.615567160 0.250137900 0.083539570 C26 C 0.929685530 0.189081110 0.137562120 C27 C -0.029856530 0.495837890 -0.299062060 C28 C 0.985388210 0.421131980 0.567282010 C29 C 0.684867760 0.176999250 0.070994380 N1 N 0.454050370 0.483303430 -0.116974870 N2 N 1.262261250 0.423819480 0.572689240 N3 N 1.023028540 0.229475510 0.177614220 H1 H 1.095363630 0.385932340 0.259913360 H2 H 0.638990230 0.490164940 -0.066956010 H3 H 1.295605870 0.409904330 0.451852290 H4 H 1.445104900 0.430836630 0.620920620 H5 H 0.391284460 0.375185980 0.213022750 H6 H 0.878546000 0.440607880 0.095971940 H7 H 0.223017460 0.352086320 0.026488150 H8 H 1.172161270 0.309619680 0.247992120 H9 H -0.035285200 0.406581380 -0.150980230 H10 H 0.265033610 0.272622210 0.004524740 H11 H 1.206496030 0.236990340 0.226867550 H12 H 0.616693130 0.144795900 0.040627120 H13 H 0.963247880 0.426327520 0.612937890 H14 H -0.207476610 0.512466910 -0.386089650 H15 H 1.403590890 0.442325280 0.721464160 H16 H 0.260912270 0.526405040 -0.253626120 H17 H 1.065346810 0.167530400 0.162864860 O1 O -0.300393380 0.457080530 -0.323984710 O2 O 0.282775010 0.196920680 -0.022050290 O3 O 0.528011770 0.396113910 0.382915380 #END data_TH1_02358 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,+z 3 1/4-x,1/4+y,1/4+z 4 1/4+x,1/4-y,1/4+z 5 +x,1/2+y,1/2+z 6 -x,1/2-y,1/2+z 7 1/4-x,3/4+y,3/4+z 8 1/4+x,3/4-y,3/4+z 9 1/2+x,+y,1/2+z 10 1/2-x,-y,1/2+z 11 3/4-x,1/4+y,3/4+z 12 3/4+x,1/4-y,3/4+z 13 1/2+x,1/2+y,+z 14 1/2-x,1/2-y,+z 15 3/4-x,3/4+y,1/4+z 16 3/4+x,3/4-y,1/4+z _cell_length_a 20.2244 _cell_length_b 55.033 _cell_length_c 11.3729 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.442762690 0.548831990 0.194918480 C2 C 0.217185980 0.609889290 0.303670020 C3 C 0.346720290 0.478896470 0.181534280 C4 C 0.371907830 0.586795170 0.147626630 C5 C 0.316601120 0.601181630 0.176804870 C6 C 0.363984130 0.447646620 -0.008903490 C7 C 0.370741200 0.517168880 0.276307950 C8 C 0.312099440 0.455060300 0.182812060 C9 C 0.275641410 0.594857160 0.272063870 C10 C 0.387402220 0.485671030 0.086624660 C11 C 0.248446760 0.636089450 0.138167600 C12 C 0.290619200 0.573932390 0.338008330 C13 C 0.480127540 0.548031250 0.311592670 C14 C 0.420002620 0.508318140 0.086349610 C15 C 0.367834020 0.536745210 0.371400800 C16 C 0.344576240 0.559869040 0.309655400 C17 C 0.573258570 0.551388020 0.441562790 C18 C 0.385310040 0.566424730 0.213781650 C19 C 0.546275700 0.552967570 0.327500590 C20 C 0.411457930 0.523748740 0.180450850 C21 C 0.561194380 0.543145050 0.658527500 C22 C 0.338963790 0.495057190 0.276427590 C23 C 0.465867240 0.539934000 0.518786330 C24 C 0.439447450 0.541465280 0.407522710 C25 C 0.533292720 0.544869880 0.537844570 C26 C 0.667193370 0.554852650 0.570134700 C27 C 0.324205570 0.440026930 0.079526530 C28 C 0.207096350 0.631029470 0.228592220 C29 C 0.631522170 0.548689020 0.666414350 N1 N 0.394938520 0.469729450 -0.006638040 N2 N 0.301728700 0.621780720 0.112052220 N3 N 0.639596850 0.556232680 0.460584200 H1 H 0.474170600 0.553898150 0.120934410 H2 H 0.424071760 0.474614000 -0.074455320 H3 H 0.403204130 0.591834510 0.073937690 H4 H 0.331101680 0.626271030 0.043924660 H5 H 0.258120690 0.569556010 0.410785670 H6 H 0.451291980 0.513372170 0.012674790 H7 H 0.336470330 0.531685710 0.445267020 H8 H 0.577547660 0.558011780 0.253786740 H9 H 0.307317380 0.489303680 0.348140590 H10 H 0.436429210 0.534963430 0.594720170 H11 H 0.668102140 0.560893020 0.391564190 H12 H 0.654791280 0.547752430 0.751919760 H13 H 0.165348640 0.642705870 0.247026800 H14 H 0.300403630 0.422451390 0.075145520 H15 H 0.241751310 0.651710200 0.081459340 H16 H 0.373564520 0.436732770 -0.086311050 H17 H 0.719478010 0.559032430 0.574271040 O1 O 0.276406820 0.448823880 0.264725530 O2 O 0.527169310 0.537484240 0.743602780 O3 O 0.180862410 0.604674820 0.386375140 #END data_TH1_02359 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 16.5644 _cell_length_b 24.0763 _cell_length_c 14.0887 _cell_angle_alpha 90.0 _cell_angle_beta 77.3392 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.154688310 1.087271530 0.847021790 C2 C 0.473461560 1.094455310 0.953500300 C3 C 0.140041330 0.912049100 0.789098260 C4 C 0.243108490 1.117491900 0.968591190 C5 C 0.321621880 1.118383430 0.991971380 C6 C 0.000826710 0.849759690 0.873060850 C7 C 0.210961230 1.000347430 0.768724140 C8 C 0.139233520 0.851830360 0.765871120 C9 C 0.390363580 1.093770040 0.929613300 C10 C 0.072272000 0.937366760 0.852004030 C11 C 0.407620610 1.145048460 1.101450790 C12 C 0.379718890 1.068179480 0.843388950 C13 C 0.173434480 1.113001370 0.745436480 C14 C 0.073703860 0.994506440 0.873508010 C15 C 0.280752700 1.041474060 0.730536690 C16 C 0.303135400 1.067267510 0.820453930 C17 C 0.156012600 1.174836560 0.617688310 C18 C 0.234613020 1.092142270 0.883706470 C19 C 0.130599650 1.155847380 0.714310610 C20 C 0.142492020 1.025258830 0.832008530 C21 C 0.251480080 1.170114150 0.451833670 C22 C 0.209453000 0.944573390 0.747815730 C23 C 0.266640340 1.106728150 0.587827590 C24 C 0.241922750 1.088138710 0.682105180 C25 C 0.224110810 1.150440050 0.553881340 C26 C 0.137428920 1.237160460 0.490795510 C27 C 0.063872610 0.822874190 0.813216300 C28 C 0.476192880 1.122172580 1.044711850 C29 C 0.202332770 1.215530160 0.425774280 N1 N 0.004051300 0.905252280 0.892523180 N2 N 0.332282600 1.143524840 1.076785400 N3 N 0.114273300 1.217842700 0.584074430 H1 H 0.101842010 1.106467420 0.895854270 H2 H -0.044370930 0.923453990 0.937512990 H3 H 0.190452810 1.136606010 1.017213140 H4 H 0.283009890 1.161107630 1.121300140 H5 H 0.433850920 1.049604120 0.796938110 H6 H 0.021079310 1.013644780 0.922144980 H7 H 0.333517960 1.022303340 0.681782250 H8 H 0.077959970 1.174956390 0.762968140 H9 H 0.260610210 0.923844680 0.699685050 H10 H 0.318796780 1.088825150 0.536913440 H11 H 0.065563810 1.235237900 0.629855150 H12 H 0.219116920 1.231717990 0.352475920 H13 H 0.534927510 1.124058060 1.066227650 H14 H 0.059457690 0.778928530 0.799264320 H15 H 0.408448220 1.165813070 1.169435550 H16 H -0.055627930 0.828948930 0.908876060 H17 H 0.100202850 1.270901230 0.472770020 O1 O 0.197713910 0.828986170 0.711221210 O2 O 0.310683630 1.149373520 0.395076580 O3 O 0.534149150 1.073209920 0.900095120 #END data_TH1_02360 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 3/4-y,1/4+x,1/4+z 3 -x,1/2-y,+z 4 1/4+y,1/4-x,1/4+z 5 1/2+x,1/2+y,1/2+z 6 1/4-y,3/4+x,3/4+z 7 1/2-x,-y,1/2+z 8 3/4+y,3/4-x,3/4+z 9 -x,-y,-z 10 1/4+y,3/4-x,3/4-z 11 +x,1/2+y,-z 12 3/4-y,3/4+x,3/4-z 13 1/2-x,1/2-y,1/2-z 14 3/4+y,1/4-x,1/4-z 15 1/2+x,+y,1/2-z 16 1/4-y,1/4+x,1/4-z _cell_length_a 23.8521 _cell_length_b 23.8521 _cell_length_c 22.6544 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.221137650 0.162192380 -0.049511340 C2 C 0.085651700 -0.028082370 0.021566500 C3 C 0.116324570 0.229681080 -0.187468160 C4 C 0.172716470 0.105607920 0.033682740 C5 C 0.139677810 0.058863070 0.049223440 C6 C 0.086805940 0.342735590 -0.189861260 C7 C 0.165468100 0.153444070 -0.140061800 C8 C 0.080067380 0.250064750 -0.236362620 C9 C 0.120514780 0.021358320 0.005707330 C10 C 0.135502040 0.266377300 -0.143201760 C11 C 0.093584440 0.004205100 0.124071490 C12 C 0.134779680 0.031129850 -0.053682170 C13 C 0.269041380 0.134648710 -0.083604170 C14 C 0.169872550 0.246592550 -0.097047160 C15 C 0.186240430 0.093503430 -0.130786500 C16 C 0.167019550 0.076732010 -0.068931830 C17 C 0.364467350 0.114573740 -0.109966700 C18 C 0.185996010 0.114070220 -0.024797600 C19 C 0.325434870 0.143454100 -0.074466370 C20 C 0.184443310 0.190738890 -0.095886750 C21 C 0.386943410 0.046596930 -0.191807490 C22 C 0.131927010 0.172829140 -0.185077160 C23 C 0.288268290 0.069168490 -0.162376120 C24 C 0.250112150 0.097321670 -0.127771740 C25 C 0.346174070 0.077286720 -0.154100180 C26 C 0.460339370 0.095093220 -0.135648060 C27 C 0.066957130 0.309695150 -0.233765190 C28 C 0.073825290 -0.033433460 0.084432650 C29 C 0.445553000 0.058691050 -0.178811950 N1 N 0.120076650 0.322302890 -0.145670970 N2 N 0.125561530 0.049145980 0.107630620 N3 N 0.421478720 0.122482910 -0.101927880 H1 H 0.235764170 0.190987850 -0.015441330 H2 H 0.133847230 0.348485900 -0.113951420 H3 H 0.187292810 0.134301660 0.067604920 H4 H 0.139315980 0.076037490 0.138694070 H5 H 0.119371450 0.001488760 -0.086123480 H6 H 0.184451470 0.275259620 -0.063101170 H7 H 0.171632100 0.064753860 -0.164805340 H8 H 0.339989950 0.172142280 -0.040528880 H9 H 0.116477020 0.145660850 -0.219815290 H10 H 0.275540270 0.040192480 -0.196716340 H11 H 0.434474300 0.149182920 -0.070323750 H12 H 0.477295880 0.037672150 -0.204745040 H13 H 0.048623550 -0.068563310 0.098824890 H14 H 0.040714060 0.327113840 -0.268108210 H15 H 0.085242170 0.000917950 0.170943400 H16 H 0.077516290 0.387115700 -0.187196640 H17 H 0.503655060 0.104605190 -0.125355910 O1 O 0.062907810 0.218728810 -0.275361300 O2 O 0.371829010 0.013925530 -0.230528320 O3 O 0.068524500 -0.061253520 -0.015728180 #END data_TH1_02361 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,+y,1/2-z 4 1/2-x,1/2-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,-y,1/2+z 8 1/2+x,1/2+y,1/2-z _cell_length_a 22.7566 _cell_length_b 12.6176 _cell_length_c 27.5514 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.665668420 0.126461160 0.845519830 C2 C 0.716671850 0.407847120 0.684498550 C3 C 0.476453520 0.146945670 0.846985430 C4 C 0.718672910 0.159921330 0.763757840 C5 C 0.730028320 0.230605060 0.725244560 C6 C 0.406435340 -0.034322550 0.847645100 C7 C 0.573110130 0.226018100 0.846176370 C8 C 0.411510390 0.159942520 0.847495420 C9 C 0.705010620 0.332620350 0.724913830 C10 C 0.502357560 0.045650830 0.846840860 C11 C 0.777840170 0.267395370 0.649246040 C12 C 0.668409130 0.363275820 0.763614650 C13 C 0.683674090 0.192417400 0.889574480 C14 C 0.563992030 0.034262410 0.846363720 C15 C 0.618883500 0.314576550 0.845769740 C16 C 0.657275400 0.294392420 0.801233000 C17 C 0.732708930 0.231262780 0.964674710 C18 C 0.682679660 0.192172650 0.801122720 C19 C 0.720496740 0.160371050 0.926421370 C20 C 0.598561100 0.123836900 0.846038890 C21 C 0.720256020 0.408719990 1.005418210 C22 C 0.512945940 0.236980930 0.846644320 C23 C 0.670241860 0.363724660 0.927098570 C24 C 0.658270720 0.294638080 0.889734940 C25 C 0.707699620 0.333278210 0.965271410 C26 C 0.782221300 0.268473710 1.039883570 C27 C 0.378743480 0.060695700 0.847809140 C28 C 0.755192230 0.366511240 0.646713140 C29 C 0.759628500 0.367600420 1.042649580 N1 N 0.466331800 -0.042806540 0.847175680 N2 N 0.766018800 0.200650360 0.687103660 N3 N 0.769550000 0.201516980 1.002292630 H1 H 0.685278370 0.047602250 0.845413830 H2 H 0.484961080 -0.115208710 0.847072160 H3 H 0.738195520 0.081363670 0.763665730 H4 H 0.783870220 0.127616310 0.687413580 H5 H 0.649821660 0.442324190 0.762283050 H6 H 0.583544500 -0.044271110 0.846257830 H7 H 0.599299540 0.393313240 0.845873410 H8 H 0.740019410 0.081813550 0.926306450 H9 H 0.491647740 0.313827120 0.846769050 H10 H 0.651685410 0.442780180 0.928622280 H11 H 0.787396130 0.128483720 1.001792180 H12 H 0.770487030 0.418696940 1.072865500 H13 H 0.765369910 0.417439130 0.616276570 H14 H 0.331272930 0.064791490 0.848178980 H15 H 0.806537770 0.235323130 0.621531730 H16 H 0.382838620 -0.108876890 0.847873210 H17 H 0.811538590 0.236555940 1.067189680 O1 O 0.388085220 0.247573760 0.847615650 O2 O 0.698866190 0.497990860 1.006603250 O3 O 0.695258910 0.497113010 0.683539190 #END data_TH1_02362 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 15.7875 _cell_length_b 27.5405 _cell_length_c 32.6058 _cell_angle_alpha 90.0 _cell_angle_beta 27.4659 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.137893030 0.579575370 0.063446520 C2 C 0.722362410 0.442052070 -0.154376740 C3 C 0.110723470 0.567644440 -0.056659440 C4 C 0.256873620 0.505068260 0.052862230 C5 C 0.402160370 0.472319330 -0.002331290 C6 C -0.221410760 0.551652540 0.045721390 C7 C 0.277309290 0.579223230 -0.064919240 C8 C 0.111567490 0.563925730 -0.102519390 C9 C 0.568188850 0.476372920 -0.095498710 C10 C -0.053529220 0.563235040 0.036356700 C11 C 0.521982380 0.403303790 -0.017395520 C12 C 0.587420050 0.513627330 -0.132985400 C13 C 0.232077100 0.628525210 0.029561610 C14 C -0.052720450 0.566829670 0.079145790 C15 C 0.443366240 0.587848070 -0.108568180 C16 C 0.445764790 0.545621790 -0.079220380 C17 C 0.273091170 0.708833430 0.039127460 C18 C 0.279754300 0.541150270 0.014244730 C19 C 0.169192620 0.665751070 0.081027650 C20 C 0.111394570 0.574730900 0.028537070 C21 C 0.549347100 0.759061970 -0.098805660 C22 C 0.276256150 0.575707010 -0.106567570 C23 C 0.499291370 0.675120330 -0.104675650 C24 C 0.398061970 0.633046340 -0.063895250 C25 C 0.438614940 0.713802840 -0.053878570 C26 C 0.311413510 0.789184580 0.050245840 C27 C -0.068450470 0.555554150 -0.043398940 C28 C 0.685040000 0.405188200 -0.107373520 C29 C 0.471606950 0.796302840 -0.038814040 N1 N -0.216216720 0.555300100 0.085294710 N2 N 0.383619690 0.435613530 0.034368110 N3 N 0.213713420 0.746963990 0.088945680 H1 H 0.009837030 0.576106000 0.135554310 H2 H -0.333582080 0.552157050 0.151842410 H3 H 0.129295340 0.501624490 0.124690010 H4 H 0.264698600 0.432779130 0.101047630 H5 H 0.716917280 0.515768970 -0.204919290 H6 H -0.180240310 0.563376120 0.150968950 H7 H 0.571223560 0.591309580 -0.180567010 H8 H 0.041627160 0.662284810 0.152851470 H9 H 0.400323020 0.578939550 -0.178039350 H10 H 0.627247900 0.680082390 -0.176115110 H11 H 0.095235550 0.743329570 0.155484620 H12 H 0.545712560 0.830123570 -0.067432260 H13 H 0.791837440 0.379094880 -0.146493520 H14 H -0.077047130 0.552498420 -0.072719850 H15 H 0.491761100 0.376191210 0.018688250 H16 H -0.356306610 0.545435150 0.090693230 H17 H 0.251539300 0.816422810 0.095856200 O1 O 0.253337970 0.567656970 -0.183549830 O2 O 0.693989890 0.764103030 -0.179807310 O3 O 0.868163020 0.444974960 -0.235749900 #END data_TH1_02363 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,1/2+y,1/2-z 4 1/2-x,-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,1/2-y,1/2+z 8 1/2+x,+y,1/2-z _cell_length_a 29.2985 _cell_length_b 11.5614 _cell_length_c 22.0527 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.374830170 0.699240990 0.995107660 C2 C 0.551743810 0.819225770 1.094899190 C3 C 0.314075660 1.038604060 0.985309630 C4 C 0.462965160 0.685871360 0.989390880 C5 C 0.505330080 0.716876020 1.015001070 C6 C 0.273360320 1.118870860 0.879098490 C7 C 0.353759600 0.886735290 1.038950650 C8 C 0.293790440 1.156503680 0.985191480 C9 C 0.507268500 0.785985560 1.067481310 C10 C 0.312888070 0.968516670 0.933147580 C11 C 0.587325280 0.708394860 1.012613570 C12 C 0.466273730 0.823873130 1.094147640 C13 C 0.350544290 0.643919910 1.049111920 C14 C 0.332225000 0.856844090 0.933776480 C15 C 0.377480680 0.827072010 1.092121340 C16 C 0.424894670 0.793701530 1.069213550 C17 C 0.308038650 0.499451590 1.103261700 C18 C 0.423427390 0.724249120 1.016504690 C19 C 0.328930880 0.538153930 1.049355060 C20 C 0.352333720 0.817233380 0.986258130 C21 C 0.287301010 0.527814930 1.213193400 C22 C 0.334867350 0.995705120 1.038253930 C23 C 0.331563060 0.675410490 1.154412500 C24 C 0.351970420 0.713326390 1.101839710 C25 C 0.309211980 0.567721890 1.156082270 C26 C 0.265441350 0.353648070 1.156617150 C27 C 0.273347860 1.190610860 0.927653880 C28 C 0.591578780 0.774562640 1.062981280 C29 C 0.265326800 0.415010450 1.208935710 N1 N 0.292404820 1.010970820 0.881111430 N2 N 0.545729960 0.679742730 0.988851100 N3 N 0.286013820 0.393518310 1.105039240 H1 H 0.373719270 0.645659190 0.954438310 H2 H 0.291593150 0.960672680 0.843840590 H3 H 0.461843290 0.632504280 0.948880400 H4 H 0.544262460 0.630306140 0.951299890 H5 H 0.468925400 0.876963760 1.134509990 H6 H 0.331126570 0.803442040 0.893277480 H7 H 0.378590220 0.880580520 1.132726370 H8 H 0.327827930 0.484807070 1.008836340 H9 H 0.335220650 1.051784280 1.077644800 H10 H 0.331861580 0.725909750 1.195826910 H11 H 0.285215590 0.344811610 1.067191360 H12 H 0.248747730 0.381115670 1.248990600 H13 H 0.624976820 0.795748560 1.080676680 H14 H 0.258003670 1.275499140 0.924629480 H15 H 0.616518830 0.674427880 0.988300180 H16 H 0.258340950 1.142692790 0.835988880 H17 H 0.249299370 0.269711740 1.152588050 O1 O 0.294491800 1.218943000 1.030200460 O2 O 0.287939900 0.586088560 1.259713910 O3 O 0.554150080 0.879445310 1.140629820 #END data_TH1_02364 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 3/4-y,1/4+x,1/4+z 3 -x,1/2-y,+z 4 1/4+y,1/4-x,1/4+z 5 1/2+x,1/2+y,1/2+z 6 1/4-y,3/4+x,3/4+z 7 1/2-x,-y,1/2+z 8 3/4+y,3/4-x,3/4+z 9 -x,-y,-z 10 1/4+y,3/4-x,3/4-z 11 +x,1/2+y,-z 12 3/4-y,3/4+x,3/4-z 13 1/2-x,1/2-y,1/2-z 14 3/4+y,1/4-x,1/4-z 15 1/2+x,+y,1/2-z 16 1/4-y,1/4+x,1/4-z _cell_length_a 26.3937 _cell_length_b 26.3937 _cell_length_c 17.2365 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.268849620 0.388679870 0.605737240 C2 C 0.309370540 0.584718380 0.467007620 C3 C 0.407208270 0.367944470 0.735127900 C4 C 0.239975590 0.480705740 0.578076810 C5 C 0.251199780 0.527826110 0.543577620 C6 C 0.405858650 0.341930760 0.891853200 C7 C 0.361444770 0.387237210 0.617427790 C8 C 0.456356530 0.361396180 0.776095210 C9 C 0.297120490 0.535198020 0.503626300 C10 C 0.360860730 0.361223150 0.774181970 C11 C 0.226964950 0.613750520 0.515677960 C12 C 0.331795470 0.494833510 0.498536420 C13 C 0.275135240 0.352422380 0.537327640 C14 C 0.314479820 0.367522170 0.734753570 C15 C 0.353995240 0.401329190 0.532226560 C16 C 0.320905580 0.448818560 0.532174550 C17 C 0.252515890 0.285570830 0.449400580 C18 C 0.274651450 0.441917180 0.572123220 C19 C 0.240868620 0.316123460 0.514091350 C20 C 0.315168290 0.380372340 0.657329640 C21 C 0.311138310 0.260010250 0.340789250 C22 C 0.406676460 0.381071370 0.656003520 C23 C 0.332692350 0.329420820 0.434230300 C24 C 0.321389630 0.359273110 0.497358540 C25 C 0.298442410 0.292003900 0.409087350 C26 C 0.229108330 0.218505090 0.362016540 C27 C 0.451713120 0.347826150 0.857750230 C28 C 0.270389940 0.623340010 0.476467210 C29 C 0.272564320 0.222732320 0.320726800 N1 N 0.361504390 0.348307230 0.852049310 N2 N 0.217155160 0.567622310 0.548506560 N3 N 0.218886230 0.248714660 0.424528430 H1 H 0.233157920 0.383378210 0.636555650 H2 H 0.328296850 0.343516000 0.879878560 H3 H 0.204429100 0.475409250 0.608781650 H4 H 0.184322270 0.562263920 0.577124440 H5 H 0.366805050 0.501724920 0.467393830 H6 H 0.278918940 0.362245330 0.765427370 H7 H 0.389634700 0.406624340 0.501460040 H8 H 0.205321870 0.310850110 0.544804780 H9 H 0.442991810 0.385970480 0.627603340 H10 H 0.367718110 0.333423060 0.401965730 H11 H 0.186047060 0.244176920 0.453460480 H12 H 0.279551040 0.198262300 0.271545380 H13 H 0.277043960 0.660237760 0.451145240 H14 H 0.486134450 0.342521180 0.890812760 H15 H 0.197574600 0.641958770 0.523294650 H16 H 0.401656920 0.331858770 0.952432870 H17 H 0.200018740 0.191044450 0.347986920 O1 O 0.497163940 0.367101880 0.743071680 O2 O 0.350988600 0.265023480 0.304887180 O3 O 0.349208670 0.591901500 0.431947830 #END data_TH1_02365 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,-z _cell_length_a 19.1166 _cell_length_b 12.8565 _cell_length_c 15.6784 _cell_angle_alpha 90.0 _cell_angle_beta 74.4041 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.374843860 0.417311580 0.788082580 C2 C 0.406574810 0.647935900 0.461967560 C3 C 0.183843690 0.566773180 0.952516040 C4 C 0.391193180 0.416889170 0.618652640 C5 C 0.398769080 0.475686330 0.540775870 C6 C 0.064911640 0.451641690 1.047969370 C7 C 0.304287250 0.571232440 0.852104650 C8 C 0.119818420 0.623455700 1.007875590 C9 C 0.398621110 0.585108690 0.543658410 C10 C 0.184823570 0.457422430 0.948045150 C11 C 0.413904610 0.481436550 0.383530010 C12 C 0.390786950 0.635243280 0.625481860 C13 C 0.436027920 0.461073850 0.823188140 C14 C 0.245833060 0.404481190 0.895343270 C15 C 0.374390020 0.619473410 0.795198910 C16 C 0.383383540 0.577984030 0.701557250 C17 C 0.540602830 0.456556320 0.880355020 C18 C 0.383626040 0.468142270 0.697742670 C19 C 0.487555410 0.403893380 0.849352280 C20 C 0.304572510 0.461395130 0.848203220 C21 C 0.596669980 0.622293240 0.917130980 C22 C 0.244695040 0.622771690 0.903580550 C23 C 0.487634070 0.622179320 0.857345900 C24 C 0.435815650 0.570912100 0.827073460 C25 C 0.541001550 0.565903770 0.884555120 C26 C 0.645319930 0.450224800 0.937555990 C27 C 0.060474800 0.556565090 1.055181830 C28 C 0.414205850 0.586764880 0.381715290 C29 C 0.648754860 0.555129280 0.943260990 N1 N 0.124858410 0.402525110 0.996274330 N2 N 0.406470870 0.426565700 0.460160810 N3 N 0.593185350 0.401381740 0.907184990 H1 H 0.375030740 0.332566180 0.785099800 H2 H 0.125677360 0.324285910 0.992978440 H3 H 0.391374230 0.332475090 0.615711430 H4 H 0.406557710 0.348264300 0.458253530 H5 H 0.390879750 0.719558580 0.625478880 H6 H 0.246043420 0.320069250 0.892351780 H7 H 0.374197560 0.704090680 0.798177830 H8 H 0.487723340 0.319481120 0.846378440 H9 H 0.242245460 0.706868870 0.908438890 H10 H 0.489417120 0.706266510 0.861393500 H11 H 0.592796860 0.323145170 0.904124460 H12 H 0.690665370 0.591465130 0.967579280 H13 H 0.420184640 0.627946180 0.320013300 H14 H 0.012290630 0.593120480 1.096628510 H15 H 0.419515680 0.434679220 0.324597640 H16 H 0.021388460 0.400688820 1.082601740 H17 H 0.683528720 0.399071860 0.956654190 O1 O 0.117910340 0.718759920 1.012627610 O2 O 0.597919100 0.717587690 0.921318830 O3 O 0.406554830 0.743401870 0.463113060 #END data_TH1_02366 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,+y,1/2-z 4 1/2-x,1/2-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,-y,1/2+z 8 1/2+x,1/2+y,1/2-z _cell_length_a 13.7826 _cell_length_b 20.6562 _cell_length_c 17.9665 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.644687270 0.986721790 0.585964420 C2 C 0.805133560 0.727261240 0.593790540 C3 C 0.815437980 1.068139560 0.407836010 C4 C 0.617205770 0.862688540 0.585536620 C5 C 0.658953380 0.800394680 0.587538670 C6 C 0.728748510 1.132337350 0.288665790 C7 C 0.799271320 1.010390450 0.524074690 C8 C 0.878779990 1.095020150 0.348388520 C9 C 0.760281080 0.792708210 0.591641700 C10 C 0.713896470 1.074755630 0.404444470 C11 C 0.639111850 0.684724340 0.587323890 C12 C 0.819579330 0.848137740 0.593719530 C13 C 0.688182040 1.017936850 0.655450950 C14 C 0.654533510 1.049082470 0.461135780 C15 C 0.832180540 0.973830970 0.593541240 C16 C 0.778961460 0.908974330 0.591767350 C17 C 0.688962330 1.076288540 0.771052170 C18 C 0.677097920 0.916016580 0.587651700 C19 C 0.637593260 1.050123000 0.710215060 C20 C 0.697396710 1.017373730 0.519995110 C21 C 0.845356220 1.097060350 0.839751390 C22 C 0.857096300 1.035481410 0.468693950 C23 C 0.840067390 1.036518230 0.719025600 C24 C 0.790052210 1.010952110 0.659605570 C25 C 0.790405970 1.069672050 0.775863400 C26 C 0.688070310 1.134849180 0.886740640 C27 C 0.826768730 1.127659670 0.288550930 C28 C 0.735914500 0.673964810 0.591263090 C29 C 0.785537530 1.130198080 0.894736120 N1 N 0.673109150 1.106917290 0.344483830 N2 N 0.600783680 0.745756780 0.585483910 N3 N 0.640286500 1.108945830 0.827066030 H1 H 0.566091060 0.992125370 0.582784760 H2 H 0.600437730 1.111595830 0.342170930 H3 H 0.538921710 0.868092570 0.582367150 H4 H 0.528299730 0.751370360 0.582543940 H5 H 0.897301940 0.840585110 0.596867510 H6 H 0.576242440 1.054453040 0.457991940 H7 H 0.910658250 0.968435200 0.596710020 H8 H 0.559306270 1.055500580 0.707028480 H9 H 0.935474190 1.031205300 0.469668360 H10 H 0.918148100 1.032256290 0.724360920 H11 H 0.567700290 1.113623400 0.823509510 H12 H 0.821235590 1.151212110 0.942591990 H13 H 0.764010570 0.625090540 0.592628980 H14 H 0.868779080 1.148275860 0.243568670 H15 H 0.586587810 0.645752590 0.585409090 H16 H 0.688846590 1.156398820 0.244705270 H17 H 0.642441850 1.159274870 0.927001300 O1 O 0.967451930 1.089738430 0.350326120 O2 O 0.933810680 1.091819660 0.844946000 O3 O 0.893319210 0.719549000 0.597342700 #END data_TH1_02367 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,1/2+y,1/2-z 4 1/2-x,-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,1/2-y,1/2+z 8 1/2+x,+y,1/2-z _cell_length_a 19.1901 _cell_length_b 14.5188 _cell_length_c 21.34 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.859809770 0.222052230 0.357449280 C2 C 0.563188450 0.194680310 0.308857720 C3 C 0.886718680 -0.013281640 0.478456850 C4 C 0.758192570 0.217431170 0.277641670 C5 C 0.685733200 0.210589990 0.267726870 C6 C 0.990176410 -0.143951530 0.456011920 C7 C 0.828638270 0.127593990 0.448510860 C8 C 0.893010440 -0.092666510 0.522121120 C9 C 0.639698590 0.201941290 0.318735330 C10 C 0.931793400 -0.003800060 0.426827730 C11 C 0.588740490 0.205752310 0.196439420 C12 C 0.666976650 0.200193010 0.379935020 C13 C 0.864244900 0.303411330 0.402667600 C14 C 0.925360550 0.071766090 0.385730360 C15 C 0.775834800 0.206112690 0.452529690 C16 C 0.737682210 0.206857920 0.389700790 C17 C 0.904738990 0.448484650 0.442605340 C18 C 0.783340080 0.215521100 0.338064750 C19 C 0.906978320 0.379055620 0.396449620 C20 C 0.874243310 0.136299110 0.396840750 C21 C 0.856738330 0.513528640 0.543257770 C22 C 0.834995810 0.053797010 0.488574620 C23 C 0.816514420 0.362631490 0.499341240 C24 C 0.818632470 0.294798570 0.454340360 C25 C 0.859554280 0.440754310 0.494291500 C26 C 0.946051020 0.593895560 0.481756220 C27 C 0.948560820 -0.157148400 0.506482410 C28 C 0.541670750 0.197302150 0.243382910 C29 C 0.903830820 0.590704160 0.532571170 N1 N 0.982642140 -0.069924080 0.416989950 N2 N 0.658737930 0.212268520 0.207552790 N3 N 0.947039170 0.525439380 0.437763910 H1 H 0.895011830 0.228729720 0.317591700 H2 H 1.014838400 -0.063001730 0.380019230 H3 H 0.793274900 0.224080490 0.237953670 H4 H 0.691773000 0.218456440 0.171124210 H5 H 0.630168070 0.193457510 0.418193330 H6 H 0.960412640 0.078445650 0.346023030 H7 H 0.740686150 0.199437810 0.492326540 H8 H 0.942039610 0.385682740 0.356744860 H9 H 0.801124780 0.044517230 0.528733540 H10 H 0.782318090 0.358731600 0.539685370 H11 H 0.979330790 0.530827650 0.400742250 H12 H 0.904256620 0.645958820 0.566560990 H13 H 0.486619290 0.192290530 0.233072840 H14 H 0.955829760 -0.216428710 0.536470690 H15 H 0.573741510 0.207836490 0.147526390 H16 H 1.031706990 -0.191098680 0.443652690 H17 H 0.981376670 0.650652800 0.473028790 O1 O 0.854202900 -0.102169770 0.567386780 O2 O 0.817713680 0.508044740 0.588680120 O3 O 0.522201710 0.187067120 0.352713580 #END data_TH1_02368 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 10.484 _cell_length_b 14.0118 _cell_length_c 34.9026 _cell_angle_alpha 90.0 _cell_angle_beta 87.5489 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.452787090 1.285668130 0.386194520 C2 C -0.037943330 1.468878870 0.369887530 C3 C 0.620921340 1.481033260 0.465143860 C4 C 0.206114700 1.273611280 0.387715040 C5 C 0.088669070 1.320685100 0.383514470 C6 C 0.729705080 1.416639830 0.531896730 C7 C 0.512944270 1.446041830 0.407018560 C8 C 0.677182900 1.552403620 0.491051150 C9 C 0.085331670 1.418475120 0.374392330 C10 C 0.622177170 1.383001280 0.473914710 C11 C -0.140703300 1.314986560 0.384439030 C12 C 0.201020740 1.468829120 0.369505920 C13 C 0.523339880 1.308449290 0.348089210 C14 C 0.568566080 1.315950620 0.449136340 C15 C 0.449225910 1.466464430 0.369329380 C16 C 0.315736450 1.423003670 0.373596100 C17 C 0.645198740 1.276503360 0.289673830 C18 C 0.317747390 1.324773870 0.382758590 C19 C 0.584205490 1.243594690 0.323960030 C20 C 0.514840400 1.347800070 0.416163240 C21 C 0.708009950 1.409662040 0.244114060 C22 C 0.565319360 1.511381210 0.431235630 C23 C 0.581019470 1.438659150 0.305430130 C24 C 0.521445060 1.406670090 0.338906770 C25 C 0.644019440 1.374122390 0.280189570 C26 C 0.767283540 1.242899210 0.231330780 C27 C 0.731637030 1.511834410 0.525157300 C28 C -0.150598040 1.408801130 0.375698000 C29 C 0.769710240 1.335737280 0.220515510 N1 N 0.676959090 1.353350420 0.507305170 N2 N -0.025336210 1.271323630 0.388314960 N3 N 0.707284360 1.213160470 0.264780720 H1 H 0.454279310 1.209880060 0.393266070 H2 H 0.677754110 1.283171590 0.513524030 H3 H 0.207643880 1.198122210 0.394759840 H4 H -0.022723110 1.201358090 0.394843440 H5 H 0.195207910 1.544030050 0.362500500 H6 H 0.570030360 1.240452920 0.456168470 H7 H 0.447734880 1.542139640 0.362271570 H8 H 0.585681340 1.168109710 0.331013590 H9 H 0.565878650 1.587322590 0.425303260 H10 H 0.581844520 1.513333610 0.297306190 H11 H 0.708009670 1.143343040 0.271624530 H12 H 0.818001880 1.357027010 0.193872830 H13 H -0.243284470 1.441283250 0.372828220 H14 H 0.774079620 1.560092470 0.545171050 H15 H -0.223300240 1.269227950 0.388853570 H16 H 0.769680420 1.385192970 0.557070570 H17 H 0.812571520 1.186986620 0.214178710 O1 O 0.676995910 1.638183110 0.483913800 O2 O 0.708081770 1.494496110 0.235339740 O3 O -0.042856990 1.554108410 0.361953080 #END data_TH1_02369 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,+y,1/2-z 4 1/2-x,1/2-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,-y,1/2+z 8 1/2+x,1/2+y,1/2-z _cell_length_a 13.3076 _cell_length_b 10.5526 _cell_length_c 43.3626 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.326580910 0.016553230 0.600179310 C2 C 0.658038120 0.372634970 0.605734710 C3 C 0.398269480 -0.217664880 0.678689870 C4 C 0.389118120 0.248951290 0.600801580 C5 C 0.471666790 0.332517880 0.602200830 C6 C 0.255584330 -0.271804840 0.723871230 C7 C 0.441878700 -0.113432900 0.630938860 C8 C 0.428214250 -0.299104710 0.705123630 C9 C 0.570397210 0.285430650 0.604247670 C10 C 0.300208050 -0.168622640 0.676354900 C11 C 0.535308030 0.545795280 0.602913600 C12 C 0.585736140 0.153513650 0.604885140 C13 C 0.354769490 -0.067249580 0.572786540 C14 C 0.272632400 -0.091510890 0.651184660 C15 C 0.508323810 -0.072894490 0.603957590 C16 C 0.505259100 0.071810750 0.603522900 C17 C 0.331656970 -0.175279440 0.524564350 C18 C 0.406492390 0.120339380 0.601469410 C19 C 0.294000370 -0.096032200 0.548055690 C20 C 0.343149030 -0.064796810 0.628870820 C21 C 0.470371000 -0.307999040 0.501679340 C22 C 0.468657390 -0.188683160 0.655521140 C23 C 0.490135920 -0.193209580 0.551873630 C24 C 0.453507460 -0.115884330 0.574823550 C25 C 0.429843470 -0.224335590 0.526311530 C26 C 0.306880330 -0.282683100 0.476243640 C27 C 0.348524760 -0.321948950 0.727500080 C28 C 0.632048880 0.506760130 0.604900590 C29 C 0.400520420 -0.332960890 0.476514520 N1 N 0.231103400 -0.197303690 0.699191440 N2 N 0.456803520 0.462383710 0.601585320 N3 N 0.272492810 -0.206084520 0.499382550 H1 H 0.250394850 0.054049760 0.598596910 H2 H 0.160979830 -0.162112570 0.697473940 H3 H 0.313218760 0.286260870 0.599226210 H4 H 0.386095350 0.495866930 0.600121800 H5 H 0.662638610 0.120281380 0.606474000 H6 H 0.196754180 -0.054140180 0.649598880 H7 H 0.584394330 -0.110333570 0.605540120 H8 H 0.218114470 -0.058673930 0.546487570 H9 H 0.543513380 -0.227900430 0.657990190 H10 H 0.565368360 -0.232498570 0.552537110 H11 H 0.202260120 -0.170878590 0.498179930 H12 H 0.425528890 -0.393249080 0.457861200 H13 H 0.692523370 0.575105420 0.605915080 H14 H 0.365574320 -0.380533440 0.747285580 H15 H 0.514547790 0.645010090 0.602262390 H16 H 0.195434360 -0.287725390 0.740248580 H17 H 0.253948100 -0.300154910 0.457749910 O1 O 0.513341870 -0.342742230 0.707578370 O2 O 0.555762340 -0.351745850 0.502785370 O3 O 0.744683950 0.333437070 0.607535630 #END data_TH1_02370 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,1/2+y,1/2-z 4 1/2-x,-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,1/2-y,1/2+z 8 1/2+x,+y,1/2-z _cell_length_a 21.2844 _cell_length_b 16.8748 _cell_length_c 18.9378 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.465240370 0.897308230 0.731231090 C2 C 0.675141850 0.807898430 0.909502990 C3 C 0.432367620 0.675014890 0.624984440 C4 C 0.515969330 0.892355450 0.855460200 C5 C 0.567898510 0.869713360 0.897054630 C6 C 0.312857930 0.607810310 0.618772570 C7 C 0.500055500 0.781427760 0.663569000 C8 C 0.424473600 0.598251290 0.587458910 C9 C 0.620109650 0.832041010 0.866175520 C10 C 0.380885240 0.713294630 0.656801210 C11 C 0.617944390 0.862951710 1.010749190 C12 C 0.619831480 0.817205100 0.793053540 C13 C 0.496502650 0.947913820 0.674317270 C14 C 0.388913180 0.786077830 0.692239760 C15 C 0.561161590 0.827753460 0.672871290 C16 C 0.569188840 0.839259130 0.752375360 C17 C 0.512257140 1.061513120 0.600024820 C18 C 0.517056070 0.877053250 0.784045960 C19 C 0.478170080 1.022662890 0.653665670 C20 C 0.447961990 0.819252160 0.695291560 C21 C 0.600556060 1.064967210 0.511376620 C22 C 0.492131060 0.710394750 0.629000180 C23 C 0.581839720 0.948169640 0.590241640 C24 C 0.548624280 0.910160200 0.642584480 C25 C 0.564250910 1.024581580 0.567994540 C26 C 0.527168560 1.175887340 0.526139240 C27 C 0.360351580 0.567947240 0.587084130 C28 C 0.669581970 0.826551590 0.984387200 C29 C 0.577571630 1.143727430 0.493201990 N1 N 0.322128880 0.678331920 0.652764120 N2 N 0.568299830 0.884218740 0.969029980 N3 N 0.495053800 1.136709200 0.578017220 H1 H 0.425029430 0.926462000 0.755696000 H2 H 0.285357620 0.705826440 0.675566600 H3 H 0.475905890 0.921393920 0.879808240 H4 H 0.530890110 0.911177250 0.991014110 H5 H 0.660728850 0.788101950 0.770891350 H6 H 0.348873700 0.815138540 0.716616620 H7 H 0.601309710 0.798638000 0.648444650 H8 H 0.438112150 1.051683440 0.678042120 H9 H 0.530799740 0.679435960 0.603966820 H10 H 0.622072930 0.921352730 0.564536880 H11 H 0.457835010 1.163022750 0.601008170 H12 H 0.601995000 1.176224220 0.452340290 H13 H 0.708098860 0.810459680 1.018768540 H14 H 0.351510970 0.512262280 0.560609820 H15 H 0.612973470 0.877292890 1.066219650 H16 H 0.264928750 0.586233180 0.619042750 H17 H 0.509414150 1.234307680 0.513354430 O1 O 0.468775720 0.563940970 0.559398990 O2 O 0.646013110 1.033752340 0.482785600 O3 O 0.721097960 0.774966760 0.883572570 #END data_TH1_02371 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,1/2+y,1/2-z 4 1/2-x,-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,1/2-y,1/2+z 8 1/2+x,+y,1/2-z _cell_length_a 13.6711 _cell_length_b 19.9932 _cell_length_c 23.4664 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.884860340 0.026781920 0.341781740 C2 C 0.683893430 0.282231640 0.340175040 C3 C 1.166008970 0.089046030 0.406215620 C4 C 0.733833540 0.097732240 0.369806230 C5 C 0.687288490 0.160648620 0.368532950 C6 C 1.254371950 0.023916530 0.497765480 C7 C 1.029817210 0.099046840 0.341203560 C8 C 1.263011080 0.113192840 0.426184030 C9 C 0.732274480 0.215644620 0.341790750 C10 C 1.119339230 0.034542820 0.432709260 C11 C 0.549523380 0.229665950 0.393100660 C12 C 0.824565900 0.207027420 0.316269290 C13 C 0.904821700 0.014436050 0.278599220 C14 C 1.027364570 0.012061600 0.413413410 C15 C 0.969571430 0.127639240 0.292084940 C16 C 0.870104560 0.145658650 0.317472540 C17 C 0.905745600 -0.046160510 0.190245940 C18 C 0.824123870 0.090837120 0.344465350 C19 C 0.882244730 -0.042768730 0.248679920 C20 C 0.983745840 0.044253400 0.368184620 C21 C 0.976714070 0.005033940 0.101214950 C22 C 1.119587010 0.120918100 0.360092730 C23 C 0.973725780 0.065816460 0.194533320 C24 C 0.950847750 0.069214520 0.251568670 C25 C 0.951580490 0.008033870 0.162814770 C26 C 0.905931950 -0.107749110 0.102215190 C27 C 1.303162580 0.075985880 0.474199160 C28 C 0.588739380 0.284531760 0.368114780 C29 C 0.949988520 -0.057460830 0.073286520 N1 N 1.165201420 0.003278910 0.478090630 N2 N 0.596473550 0.169284370 0.393624200 N3 N 0.884049850 -0.102962180 0.158923640 H1 H 0.849351600 -0.015496170 0.362616780 H2 H 1.131675850 -0.035710530 0.496983660 H3 H 0.698491230 0.055607550 0.390556480 H4 H 0.564422270 0.129865830 0.412737950 H5 H 0.857252830 0.250341180 0.296035320 H6 H 0.991967580 -0.030048470 0.434153680 H7 H 1.005029620 0.169854950 0.271285510 H8 H 0.846881160 -0.084873690 0.269446950 H9 H 1.157426030 0.162723020 0.340616580 H10 H 1.009019240 0.106663880 0.172173820 H11 H 0.851253850 -0.141680420 0.178638300 H12 H 0.966360490 -0.062770920 0.028422310 H13 H 0.549774230 0.331610150 0.368415690 H14 H 1.373612420 0.091118370 0.490737420 H15 H 0.478931720 0.230408420 0.414052000 H16 H 1.283030980 -0.004317220 0.533448110 H17 H 0.885536010 -0.154530350 0.082194010 O1 O 1.304873180 0.160637950 0.403658710 O2 O 1.016710870 0.051745380 0.076529920 O3 O 0.721932390 0.330795490 0.317086130 #END data_TH1_02372 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 3/4-y,1/4+x,1/4+z 3 -x,1/2-y,+z 4 1/4+y,1/4-x,1/4+z 5 1/2+x,1/2+y,1/2+z 6 1/4-y,3/4+x,3/4+z 7 1/2-x,-y,1/2+z 8 3/4+y,3/4-x,3/4+z 9 -x,-y,-z 10 1/4+y,3/4-x,3/4-z 11 +x,1/2+y,-z 12 3/4-y,3/4+x,3/4-z 13 1/2-x,1/2-y,1/2-z 14 3/4+y,1/4-x,1/4-z 15 1/2+x,+y,1/2-z 16 1/4-y,1/4+x,1/4-z _cell_length_a 32.4126 _cell_length_b 32.4126 _cell_length_c 10.5812 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C -0.085452650 0.122002520 0.573241390 C2 C -0.241046300 0.192140120 0.408678600 C3 C -0.018550600 0.124511230 0.220888050 C4 C -0.143555600 0.175896290 0.604518000 C5 C -0.181414390 0.192107200 0.561598040 C6 C 0.060186290 0.158688730 0.204504260 C7 C -0.078320750 0.107469270 0.346827100 C8 C 0.002710160 0.124313810 0.096356060 C9 C -0.201114610 0.175304620 0.454812300 C10 C 0.000440870 0.141512160 0.328579670 C11 C -0.236490420 0.241253360 0.584614820 C12 C -0.182496310 0.142027320 0.391222030 C13 C -0.095913360 0.076357540 0.589583250 C14 C -0.020004610 0.141527270 0.446199910 C15 C -0.121232920 0.090393520 0.375616880 C16 C -0.145546210 0.126166850 0.432973480 C17 C -0.099729340 0.010836290 0.694873350 C18 C -0.126087870 0.143324210 0.540341440 C19 C -0.088062440 0.052744250 0.695065400 C20 C -0.058900660 0.124638610 0.454241310 C21 C -0.131554100 -0.050824040 0.587303320 C22 C -0.058318260 0.107480020 0.232106750 C23 C -0.126722250 0.018254730 0.482227470 C24 C -0.115354940 0.059162030 0.482243300 C25 C -0.119111720 -0.006667910 0.588601730 C26 C -0.103223220 -0.054496790 0.802068100 C27 C 0.043676920 0.142849460 0.097390140 C28 C -0.257029770 0.226537290 0.482661370 C29 C -0.121952100 -0.073223820 0.703058960 N1 N 0.039577500 0.158251740 0.317246080 N2 N -0.199805710 0.224860740 0.623966350 N3 N -0.092275590 -0.013766840 0.799415570 H1 H -0.070452850 0.135254210 0.656081340 H2 H 0.053108400 0.170399200 0.394425560 H3 H -0.128603670 0.189087630 0.687026390 H4 H -0.185654180 0.236836860 0.700348610 H5 H -0.198438360 0.129790180 0.309335670 H6 H -0.005075770 0.154723620 0.528740110 H7 H -0.136208540 0.077164180 0.292896190 H8 H -0.073118480 0.065952810 0.777561540 H9 H -0.072092100 0.094634020 0.147450580 H10 H -0.141689620 0.003856030 0.401929170 H11 H -0.078402840 -0.001177870 0.875351750 H12 H -0.130230950 -0.105507800 0.708047020 H13 H -0.285999820 0.240173320 0.453886090 H14 H 0.060760170 0.143661420 0.009621810 H15 H -0.247882430 0.266775140 0.640736840 H16 H 0.090569340 0.172579550 0.207110140 H17 H -0.095846570 -0.070631320 0.888821090 O1 O -0.013333570 0.109648630 0.001359690 O2 O -0.148474620 -0.066661700 0.495556400 O3 O -0.258699020 0.177925790 0.315739150 #END data_TH1_02373 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,1/2+y,1/2-z 4 1/2-x,-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,1/2-y,1/2+z 8 1/2+x,+y,1/2-z _cell_length_a 18.9112 _cell_length_b 16.7229 _cell_length_c 16.4276 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.737235130 0.799344020 0.975638250 C2 C 0.572900480 0.747797260 1.269048240 C3 C 0.856501640 0.579514330 0.970351910 C4 C 0.615438900 0.797355150 1.047697130 C5 C 0.577321900 0.784271720 1.120251990 C6 C 0.862619070 0.485000450 0.830757530 C7 C 0.813595500 0.698048640 1.038311610 C8 C 0.898650440 0.504488150 0.972880250 C9 C 0.612534480 0.761752730 1.192169810 C10 C 0.820340770 0.602738530 0.899295590 C11 C 0.466133290 0.781110380 1.191225960 C12 C 0.686477860 0.752423680 1.190749040 C13 C 0.791923840 0.861061410 1.002782820 C14 C 0.780538670 0.674014410 0.897581880 C15 C 0.803575680 0.757752970 1.107742960 C16 C 0.723766300 0.765164620 1.119990760 C17 C 0.859292400 0.982666430 0.997330490 C18 C 0.687758670 0.787764190 1.048191540 C19 C 0.807002360 0.932143490 0.964189350 C20 C 0.777535500 0.720683690 0.966559310 C21 C 0.950842480 1.013704240 1.104283450 C22 C 0.852419650 0.628464030 1.039871160 C23 C 0.879007020 0.887891260 1.106817770 C24 C 0.827990500 0.838503830 1.074556900 C25 C 0.895597900 0.960913400 1.068770200 C26 C 0.926173150 1.104806680 0.990680440 C27 C 0.898606220 0.459249370 0.897047460 C28 C 0.496732930 0.759378580 1.262412680 C29 C 0.963014940 1.087460460 1.059143580 N1 N 0.824454460 0.554443200 0.830977070 N2 N 0.504549130 0.793388060 1.121831260 N3 N 0.875737480 1.054560330 0.960016600 H1 H 0.709424900 0.816775210 0.920259700 H2 H 0.798539400 0.571176880 0.780200180 H3 H 0.587758290 0.814716150 0.992521850 H4 H 0.479461990 0.809499880 1.070300510 H5 H 0.712011780 0.735035950 1.247113340 H6 H 0.752828740 0.691400990 0.842434400 H7 H 0.831342910 0.740341830 1.163036370 H8 H 0.779294770 0.949485980 0.909025990 H9 H 0.880857150 0.608921830 1.093600210 H10 H 0.907903970 0.872868280 1.161715570 H11 H 0.849694310 1.070005340 0.908904480 H12 H 1.002601780 1.128449160 1.081876270 H13 H 0.464891640 0.750107630 1.316282220 H14 H 0.928319740 0.404026610 0.894959990 H15 H 0.409646460 0.790003970 1.185127030 H16 H 0.861966950 0.452207550 0.773900390 H17 H 0.934480850 1.159295450 0.956337240 O1 O 0.930536290 0.483198980 1.034249960 O2 O 0.983100450 0.995791300 1.166506850 O3 O 0.602632670 0.728108590 1.332373320 #END data_TH1_02374 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,+y,1/2-z 4 1/2-x,1/2-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,-y,1/2+z 8 1/2+x,1/2+y,1/2-z _cell_length_a 21.3208 _cell_length_b 15.9839 _cell_length_c 26.819 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.189225020 0.616160320 0.359002070 C2 C 0.066750610 0.617343330 0.165918410 C3 C 0.368665120 0.512709200 0.317511180 C4 C 0.127036120 0.696529010 0.291273140 C5 C 0.097748350 0.694344020 0.244153140 C6 C 0.480647740 0.589847200 0.345155590 C7 C 0.255390570 0.510836940 0.318315720 C8 C 0.428813610 0.473546060 0.301921380 C9 C 0.097490350 0.620400650 0.215655830 C10 C 0.367871340 0.587071700 0.345611750 C11 C 0.039989010 0.764878020 0.179613000 C12 C 0.126921470 0.548467630 0.234834900 C13 C 0.157098290 0.543519310 0.385796580 C14 C 0.310559070 0.623654340 0.360198320 C15 C 0.189410950 0.478703960 0.307066380 C16 C 0.155531690 0.550485320 0.280815630 C17 C 0.102224620 0.473388100 0.451882920 C18 C 0.155449090 0.625145320 0.309055320 C19 C 0.130073900 0.546415990 0.432400020 C20 C 0.255252340 0.585520630 0.346532530 C21 C 0.072761040 0.321186760 0.444348740 C22 C 0.311372880 0.475219100 0.304113980 C23 C 0.129975620 0.397599300 0.376674220 C24 C 0.157181320 0.468812690 0.357600290 C25 C 0.101986500 0.398589400 0.424190400 C26 C 0.047283500 0.404382180 0.518530740 C27 C 0.484698680 0.518460150 0.318137520 C28 C 0.038055430 0.695870290 0.150344540 C29 C 0.045453950 0.330484700 0.493859630 N1 N 0.424327940 0.623823240 0.358739080 N2 N 0.068760310 0.765040390 0.225176710 N3 N 0.074650410 0.474171800 0.498635190 H1 H 0.189149490 0.673782650 0.380772180 H2 H 0.423649580 0.677029170 0.378847230 H3 H 0.126973410 0.753912860 0.312969280 H4 H 0.069004780 0.817881640 0.245629760 H5 H 0.125911620 0.492545230 0.211982760 H6 H 0.310461010 0.681050320 0.381883060 H7 H 0.189490580 0.421170850 0.285327240 H8 H 0.130010390 0.603820880 0.454076380 H9 H 0.313579490 0.418011580 0.282477260 H10 H 0.129020250 0.339041880 0.356299300 H11 H 0.074875300 0.527760870 0.518385230 H12 H 0.023457710 0.276372190 0.510606140 H13 H 0.014927500 0.697730760 0.114469010 H14 H 0.529968790 0.493142460 0.307967090 H15 H 0.018932580 0.823758000 0.168677930 H16 H 0.521636850 0.624075480 0.357535640 H17 H 0.027251310 0.412486800 0.555331420 O1 O 0.430489300 0.408738190 0.277402590 O2 O 0.072090350 0.255352700 0.420789550 O3 O 0.066038730 0.553488090 0.140498710 #END data_TH1_02375 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,-y,1/2-z 3 -x,1/2+y,1/2-z 4 1/2-x,1/2-y,+z 5 -x,-y,-z 6 1/2-x,+y,1/2+z 7 +x,1/2-y,1/2+z 8 1/2+x,1/2+y,-z _cell_length_a 23.4339 _cell_length_b 14.1328 _cell_length_c 21.7327 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.665412550 0.588099720 0.021386230 C2 C 0.634636050 0.206945780 -0.071744470 C3 C 0.654387160 0.744697490 -0.148579140 C4 C 0.612873420 0.427114380 0.027096560 C5 C 0.606652330 0.334948690 0.003178370 C6 C 0.581825150 0.899860770 -0.160761250 C7 C 0.692483810 0.618605610 -0.085801500 C8 C 0.652775620 0.795387160 -0.208513350 C9 C 0.640808780 0.303981210 -0.046140330 C10 C 0.620176560 0.773953380 -0.098864020 C11 C 0.559730900 0.183659980 0.005689700 C12 C 0.681362060 0.366344340 -0.071358680 C13 C 0.729075650 0.590969920 0.036391080 C14 C 0.622055560 0.725367990 -0.042234510 C15 C 0.729067100 0.532591030 -0.069794480 C16 C 0.687491500 0.456324140 -0.048075400 C17 C 0.812788830 0.617660860 0.097710810 C18 C 0.652922360 0.486533170 0.001465170 C19 C 0.752919300 0.619178940 0.091321390 C20 C 0.657910200 0.648721600 -0.036241020 C21 C 0.910926540 0.585890550 0.054956550 C22 C 0.690595640 0.666113760 -0.141037980 C23 C 0.822113070 0.559379460 -0.006809370 C24 C 0.763688300 0.560819440 -0.013129630 C25 C 0.847742660 0.587791450 0.048757180 C26 C 0.896051510 0.644904050 0.159927470 C27 C 0.613586680 0.875417080 -0.210344220 C28 C 0.591190210 0.149486740 -0.041633760 C29 C 0.932071100 0.616993190 0.114693510 N1 N 0.584584390 0.851310650 -0.106423930 N2 N 0.566770730 0.273426790 0.027891790 N3 N 0.838132030 0.645590270 0.152337400 H1 H 0.638726920 0.611369950 0.059606940 H2 H 0.560143520 0.872122020 -0.070789920 H3 H 0.586300020 0.450322680 0.065165650 H4 H 0.542374370 0.295735630 0.063176380 H5 H 0.706988490 0.340369450 -0.109293040 H6 H 0.595482210 0.748521340 -0.004151170 H7 H 0.755709050 0.509358110 -0.107960640 H8 H 0.726326390 0.642359910 0.129381670 H9 H 0.716390410 0.645376030 -0.180183980 H10 H 0.850197420 0.536777220 -0.043617040 H11 H 0.813039460 0.666937370 0.187304540 H12 H 0.977708250 0.617253370 0.122112470 H13 H 0.584607890 0.078132830 -0.058162790 H14 H 0.610443520 0.915243510 -0.252704640 H15 H 0.527274250 0.142028990 0.028632860 H16 H 0.552485970 0.959080740 -0.161251770 H17 H 0.910966070 0.668234650 0.204596270 O1 O 0.682261570 0.770959190 -0.252409850 O2 O 0.942134550 0.560110050 0.012806170 O3 O 0.663998260 0.178631970 -0.114740950 #END data_TH1_02376 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 +x,-y,1/2+z 3 1/2+x,1/2+y,+z 4 1/2+x,1/2-y,1/2+z _cell_length_a 13.0007 _cell_length_b 21.9242 _cell_length_c 11.1076 _cell_angle_alpha 90.0 _cell_angle_beta 70.035 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.007294040 0.716298820 0.183743090 C2 C -0.275616290 0.775437690 -0.105832090 C3 C 0.239402510 0.598935200 -0.087808850 C4 C -0.091257520 0.797944060 0.094122820 C5 C -0.160310410 0.810490390 0.023078890 C6 C 0.464236390 0.617420810 -0.155956470 C7 C 0.054958820 0.629536350 0.035566120 C8 C 0.314678900 0.556689080 -0.182012820 C9 C -0.202711970 0.762764840 -0.030735600 C10 C 0.280089160 0.647297410 -0.033776830 C11 C -0.254198420 0.883669630 -0.063276470 C12 C -0.175235140 0.702190070 -0.012705130 C13 C -0.062202280 0.671686760 0.284428200 C14 C 0.207952120 0.687075320 0.055480280 C15 C -0.069992490 0.627264160 0.085255970 C16 C -0.107847880 0.689859030 0.056600750 C17 C -0.150482900 0.630414680 0.494840630 C18 C -0.065826100 0.738209620 0.110141420 C19 C -0.084586550 0.675605230 0.414630630 C20 C 0.096889650 0.677921910 0.089114000 C21 C -0.262426170 0.534071400 0.526481580 C22 C 0.125488420 0.590756190 -0.051531270 C23 C -0.168527820 0.579235080 0.309419280 C24 C -0.104222980 0.623298370 0.230986690 C25 C -0.192842050 0.581991240 0.442851060 C26 C -0.238178400 0.589873370 0.706427080 C27 C 0.430503250 0.570069780 -0.211443190 C28 C -0.297688570 0.839936320 -0.117509560 C29 C -0.281442870 0.542153540 0.662629390 N1 N 0.392232620 0.655233240 -0.069666760 N2 N -0.187472590 0.870057170 0.005148890 N3 N -0.174539270 0.633004290 0.626185480 H1 H 0.039696150 0.753622050 0.225023310 H2 H 0.421165300 0.689866990 -0.030883670 H3 H -0.058962150 0.835107330 0.135253940 H4 H -0.157035390 0.904134860 0.043733780 H5 H -0.209194830 0.666485720 -0.055363700 H6 H 0.240189890 0.724258370 0.096623130 H7 H -0.102338770 0.589997850 0.044029160 H8 H -0.052292720 0.712785750 0.455717240 H9 H 0.096772820 0.553102350 -0.094850090 H10 H -0.202368560 0.541382940 0.272385410 H11 H -0.144142500 0.667692690 0.663178570 H12 H -0.331471750 0.508768560 0.728555410 H13 H -0.350203140 0.852167770 -0.171092530 H14 H 0.489502780 0.540966350 -0.279388990 H15 H -0.269677540 0.931810120 -0.070907210 H16 H 0.549914180 0.628067310 -0.176621970 H17 H -0.251406430 0.596633980 0.807210660 O1 O 0.280806050 0.514266390 -0.230219770 O2 O -0.300101800 0.491481750 0.482991700 O3 O -0.313381800 0.734461080 -0.153546040 #END data_TH1_02377 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,+y,1/2-z 4 1/2-x,1/2-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,-y,1/2+z 8 1/2+x,1/2+y,1/2-z _cell_length_a 19.3436 _cell_length_b 13.2344 _cell_length_c 22.0178 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.911579200 0.051604360 0.288001550 C2 C 0.640887740 -0.046806090 0.191437530 C3 C 0.927910940 -0.176064370 0.427477440 C4 C 0.833918410 0.012090930 0.195172780 C5 C 0.767327250 -0.011777530 0.173434160 C6 C 1.043979680 -0.299959620 0.436657720 C7 C 0.867400250 -0.040973360 0.376343210 C8 C 0.930047080 -0.252938580 0.476697650 C9 C 0.711343350 -0.021665370 0.213832570 C10 C 0.983053570 -0.165580290 0.386249120 C11 C 0.692039210 -0.049107420 0.089459190 C12 C 0.722697470 -0.007399010 0.276377500 C13 C 0.897794130 0.148184410 0.324017750 C14 C 0.980479570 -0.092413670 0.339754900 C15 C 0.808970850 0.033743300 0.363618500 C16 C 0.787655460 0.015895950 0.297676340 C17 C 0.914489840 0.319993560 0.355881650 C18 C 0.843430040 0.025613980 0.256619390 C19 C 0.933895340 0.237492770 0.319122300 C20 C 0.923128830 -0.031226700 0.335241040 C21 C 0.838143100 0.397869830 0.435984860 C22 C 0.870003840 -0.112424000 0.421695380 C23 C 0.823180520 0.219138600 0.400951680 C24 C 0.842049880 0.138536430 0.365112860 C25 C 0.859077660 0.311387860 0.396987650 C26 C 0.932135240 0.492197660 0.387123590 C27 C 0.992761920 -0.313951000 0.477751340 C28 C 0.636040230 -0.059695560 0.125835690 C29 C 0.879395960 0.488946130 0.427540010 N1 N 1.039970640 -0.228319520 0.392051810 N2 N 0.755999380 -0.025883990 0.111909620 N3 N 0.949725320 0.410866910 0.352084360 H1 H 0.954592720 0.059086960 0.256303370 H2 H 1.079368180 -0.220685210 0.362502530 H3 H 0.876777760 0.019548090 0.163614840 H4 H 0.796132720 -0.018777900 0.083085910 H5 H 0.678537610 -0.015548520 0.306289700 H6 H 1.023312010 -0.084933390 0.308170700 H7 H 0.766023300 0.026263870 0.395268990 H8 H 0.976740490 0.244918780 0.287546830 H9 H 0.828417790 -0.122393050 0.454148000 H10 H 0.780776180 0.214944280 0.433040150 H11 H 0.989358270 0.416855410 0.322641140 H12 H 0.866745500 0.554578880 0.454615690 H13 H 0.586111950 -0.078109760 0.106694540 H14 H 0.997468080 -0.371285910 0.512510000 H15 H 0.689440620 -0.058381730 0.040633620 H16 H 1.090939350 -0.344543860 0.436724040 H17 H 0.963351770 0.559168750 0.380222110 O1 O 0.882486380 -0.263270710 0.513078590 O2 O 0.789991440 0.391860500 0.472115590 O3 O 0.591417390 -0.055785540 0.225933770 #END data_TH1_02378 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,-y,1/2-z 3 -x,1/2+y,1/2-z 4 1/2-x,1/2-y,+z 5 -x,-y,-z 6 1/2-x,+y,1/2+z 7 +x,1/2-y,1/2+z 8 1/2+x,1/2+y,-z _cell_length_a 17.6237 _cell_length_b 22.1867 _cell_length_c 13.6775 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.438941900 0.843833120 0.294970480 C2 C 0.422259690 0.590038080 0.394160570 C3 C 0.657911790 0.847931600 0.154174680 C4 C 0.364492880 0.743211540 0.291524620 C5 C 0.362548460 0.681635800 0.316907080 C6 C 0.677480940 0.900308290 -0.029351010 C7 C 0.575193140 0.821719080 0.288404180 C8 C 0.735012560 0.847743200 0.110011340 C9 C 0.423672020 0.654926700 0.367002350 C10 C 0.595879360 0.873890040 0.104903380 C11 C 0.296830290 0.586640480 0.316462950 C12 C 0.486940340 0.690551250 0.391502750 C13 C 0.454273730 0.873519530 0.393791430 C14 C 0.523016990 0.873822150 0.147481740 C15 C 0.552657190 0.795549320 0.387548470 C16 C 0.488938220 0.750655550 0.366785190 C17 C 0.435912900 0.943119970 0.526151550 C18 C 0.427175040 0.776921080 0.316486380 C19 C 0.414332970 0.920857210 0.433684880 C20 C 0.513381580 0.847942550 0.238147380 C21 C 0.520600540 0.940520490 0.674607600 C22 C 0.646267970 0.821829110 0.246736260 C23 C 0.537031130 0.869093710 0.534377560 C24 C 0.516052160 0.847308570 0.444134870 C25 C 0.497322080 0.917424460 0.577054000 C26 C 0.416519770 1.013258050 0.657861590 C27 C 0.739477150 0.876132840 0.014088590 C28 C 0.353656250 0.558202400 0.364596790 C29 C 0.474972840 0.990608160 0.710620250 N1 N 0.607512570 0.899542060 0.013820910 N2 N 0.300370450 0.646461000 0.292873010 N3 N 0.396945930 0.990681840 0.568327690 H1 H 0.391274340 0.864072670 0.256158170 H2 H 0.563046270 0.918091280 -0.021302600 H3 H 0.317025600 0.763389070 0.252861920 H4 H 0.256700720 0.665664870 0.257023470 H5 H 0.533067690 0.668645820 0.430051460 H6 H 0.475519740 0.893976860 0.108848660 H7 H 0.600255130 0.775338950 0.426295130 H8 H 0.366858430 0.941009750 0.395002690 H9 H 0.695176140 0.802222080 0.282768110 H10 H 0.584034210 0.850306810 0.575420330 H11 H 0.353024630 1.008999720 0.531775170 H12 H 0.489065740 1.009458390 0.781247500 H13 H 0.349165810 0.510814050 0.382215310 H14 H 0.794073590 0.877443710 -0.021959320 H15 H 0.245443590 0.563742460 0.293924500 H16 H 0.679692840 0.921583320 -0.100573880 H17 H 0.381988960 1.050447350 0.683412320 O1 O 0.789812580 0.825323910 0.151793430 O2 O 0.573994560 0.918738880 0.720131890 O3 O 0.474995890 0.565914270 0.437812200 #END data_TH1_02379 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,-z _cell_length_a 19.1357 _cell_length_b 12.8332 _cell_length_c 13.7772 _cell_angle_alpha 90.0 _cell_angle_beta 92.8738 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.163488350 0.679595720 0.764886790 C2 C 0.189435740 0.920435180 0.412331500 C3 C -0.020612830 0.823267940 0.874170990 C4 C 0.177695180 0.684303960 0.578978680 C5 C 0.183863450 0.745545940 0.494870410 C6 C -0.133829210 0.704433340 0.929678710 C7 C 0.094807040 0.831424760 0.811192630 C8 C -0.082370180 0.878012290 0.911223930 C9 C 0.182967050 0.855041690 0.500530510 C10 C -0.018927950 0.713896000 0.867058310 C11 C 0.196968020 0.756066580 0.322452250 C12 C 0.175809330 0.902771870 0.591452290 C13 C 0.222635760 0.722737800 0.831837690 C14 C 0.039913270 0.662801700 0.831831570 C15 C 0.161674700 0.881838910 0.777305580 C16 C 0.169779830 0.843124610 0.673617860 C17 C 0.324268710 0.717128510 0.941272120 C18 C 0.170761790 0.733237080 0.666927720 C19 C 0.273086790 0.664998610 0.882252330 C20 C 0.095829480 0.721544550 0.804421920 C21 C 0.377616730 0.882343810 1.010670710 C22 C 0.037333940 0.881159780 0.845595280 C23 C 0.271680990 0.883366490 0.896255920 C24 C 0.221683710 0.832619860 0.838621110 C25 C 0.323913590 0.826513300 0.948662690 C26 C 0.426052360 0.709702410 1.050765340 C27 C -0.138797520 0.809269710 0.938343190 C28 C 0.196490690 0.861604560 0.322865430 C29 C 0.428677320 0.814610840 1.061060680 N1 N -0.076032800 0.657133130 0.895231460 N2 N 0.190897390 0.698794510 0.405290410 N3 N 0.375731310 0.661384560 0.992937990 H1 H 0.164245390 0.594816230 0.759679880 H2 H -0.074714300 0.578882340 0.890082120 H3 H 0.178444600 0.599854960 0.573824000 H4 H 0.191521900 0.620435860 0.401408920 H5 H 0.175297520 0.987211030 0.593370050 H6 H 0.040690530 0.578356530 0.826632140 H7 H 0.160913170 0.966490180 0.782502880 H8 H 0.273823220 0.580552350 0.877054940 H9 H 0.034412510 0.965221110 0.851960440 H10 H 0.272842450 0.967466780 0.903497810 H11 H 0.375885120 0.583122320 0.987543190 H12 H 0.469149930 0.850523080 1.107372150 H13 H 0.201393530 0.904714860 0.256095540 H14 H -0.185233410 0.844363960 0.965846650 H15 H 0.202168890 0.711025250 0.256715920 H16 H -0.175200640 0.652121290 0.949454830 H17 H 0.463522500 0.658131400 1.087608590 O1 O -0.084849250 0.973303380 0.917948450 O2 O 0.378183580 0.977660420 1.018095290 O3 O 0.188746210 1.016006510 0.415757390 #END data_TH1_02380 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,-z _cell_length_a 28.6866 _cell_length_b 12.6698 _cell_length_c 11.2028 _cell_angle_alpha 90.0 _cell_angle_beta 47.4576 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.217906110 1.096037620 0.604455650 C2 C 0.049008740 0.778670430 0.702897720 C3 C 0.272321090 0.942354220 0.838156750 C4 C 0.184430400 0.977228770 0.485205900 C5 C 0.142419600 0.900007170 0.513987880 C6 C 0.399021230 0.921045540 0.683550670 C7 C 0.194000500 1.003991010 0.833072580 C8 C 0.287630550 0.888503200 0.925998590 C9 C 0.093599110 0.860108260 0.671072980 C10 C 0.320448330 0.981930480 0.680421780 C11 C 0.108601710 0.787333980 0.411993890 C12 C 0.087225930 0.898357690 0.799422300 C13 C 0.172295950 1.181900850 0.725379190 C14 C 0.305384520 1.032873940 0.598272770 C15 C 0.128068190 1.023571130 0.895926130 C16 C 0.128186210 0.973721370 0.771556600 C17 C 0.129670560 1.356837760 0.817578410 C18 C 0.177008210 1.013132640 0.613227150 C19 C 0.175766450 1.287590970 0.691459300 C20 C 0.242785740 1.043381140 0.674706940 C21 C 0.031928590 1.390976820 1.109813000 C22 C 0.208791730 0.954295790 0.913068130 C23 C 0.078520150 1.210285560 1.006712260 C24 C 0.123470710 1.142585390 0.883772890 C25 C 0.080802760 1.318707230 0.975838550 C26 C 0.087795640 1.532672060 0.907309410 C27 C 0.355059050 0.881238600 0.835235960 C28 C 0.060695490 0.745706270 0.559988140 C29 C 0.039610850 1.501151970 1.062022310 N1 N 0.382924670 0.970058160 0.607010750 N2 N 0.148583820 0.862197270 0.387912670 N3 N 0.131799560 1.463576800 0.787561580 H1 H 0.255567540 1.126411540 0.482270970 H2 H 0.417284680 0.998437520 0.494143000 H3 H 0.221951680 1.007502260 0.363518640 H4 H 0.183552150 0.890852710 0.275611040 H5 H 0.049169390 0.866042450 0.918902380 H6 H 0.342882390 1.063140830 0.476566340 H7 H 0.090466760 0.993236620 1.017923500 H8 H 0.213288680 1.317821160 0.569743110 H9 H 0.172854480 0.922972190 1.034540700 H10 H 0.040312300 1.183417550 1.129812930 H11 H 0.166808010 1.490688550 0.674232140 H12 H 0.005542260 1.557744120 1.154065410 H13 H 0.029858250 0.686572950 0.575125020 H14 H 0.369299460 0.842881570 0.892537190 H15 H 0.118008160 0.763842420 0.304451480 H16 H 0.449318700 0.916395070 0.614253740 H17 H 0.094269280 1.614161330 0.869531510 O1 O 0.246349780 0.853437130 1.063554130 O2 O -0.011038760 1.359268380 1.248610150 O3 O 0.006154750 0.742871060 0.838976000 #END data_TH1_02381 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 19.9745 _cell_length_b 20.9477 _cell_length_c 13.6965 _cell_angle_alpha 90.0 _cell_angle_beta 72.1902 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.247151760 0.559103870 0.681895620 C2 C 0.008867230 0.398329810 0.884952230 C3 C 0.281654150 0.649162350 0.945670240 C4 C 0.188907680 0.447345100 0.707258450 C5 C 0.129976770 0.409824530 0.758236460 C6 C 0.414398660 0.651656110 0.972683470 C7 C 0.207144590 0.617770380 0.844401870 C8 C 0.289709020 0.681058840 1.038423190 C9 C 0.071313370 0.437416240 0.830716740 C10 C 0.339501020 0.620747370 0.872746320 C11 C 0.072587680 0.307530930 0.785917400 C12 C 0.072218010 0.503112520 0.851738530 C13 C 0.213605550 0.612168150 0.636162570 C14 C 0.331257520 0.590638940 0.785064830 C15 C 0.139389590 0.611258410 0.815542760 C16 C 0.129689820 0.539806070 0.802061400 C17 C 0.198594560 0.682318860 0.505764770 C18 C 0.188258480 0.511503180 0.729437230 C19 C 0.235522590 0.632470950 0.535732170 C20 C 0.265669210 0.589421770 0.771756750 C21 C 0.100846640 0.763569490 0.546561050 C22 C 0.215289830 0.647137870 0.929931980 C23 C 0.119070110 0.689171680 0.679346400 C24 C 0.155050690 0.640528120 0.708733700 C25 C 0.140198990 0.710966590 0.577268890 C26 C 0.184534430 0.752111110 0.373993750 C27 C 0.360988780 0.679867500 1.045679340 C28 C 0.014534980 0.331065980 0.856379580 C29 C 0.128003750 0.781678110 0.438872680 N1 N 0.404745220 0.622813710 0.888444470 N2 N 0.128942080 0.345157520 0.737725750 N3 N 0.219270350 0.703871660 0.405365730 H1 H 0.292326450 0.537240130 0.625874810 H2 H 0.446063830 0.602452240 0.836165920 H3 H 0.233916840 0.425585880 0.651454510 H4 H 0.170975940 0.325514410 0.685840550 H5 H 0.026250040 0.522905140 0.907933180 H6 H 0.376239890 0.568854510 0.729243570 H7 H 0.094285370 0.633087750 0.871485010 H8 H 0.280524990 0.610685700 0.479951950 H9 H 0.171819030 0.669451580 0.987481150 H10 H 0.073921110 0.712214240 0.732531260 H11 H 0.261069110 0.683305050 0.354330990 H12 H 0.101645210 0.819704220 0.411722390 H13 H -0.029204110 0.300064280 0.893187170 H14 H 0.370308110 0.702292900 1.111463960 H15 H 0.077748110 0.257708040 0.763700980 H16 H 0.467688630 0.650295180 0.976756180 H17 H 0.205460040 0.764905580 0.293756200 O1 O 0.239916320 0.706091640 1.102898030 O2 O 0.049816070 0.789173310 0.607768570 O3 O -0.042778710 0.421492830 0.948420040 #END data_TH1_02382 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,-y,1/2-z 3 -x,1/2+y,1/2-z 4 1/2-x,1/2-y,+z 5 -x,-y,-z 6 1/2-x,+y,1/2+z 7 +x,1/2-y,1/2+z 8 1/2+x,1/2+y,-z _cell_length_a 35.7205 _cell_length_b 11.2722 _cell_length_c 12.897 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.916125900 0.228918570 0.289661620 C2 C 0.776661180 0.429101670 0.439295070 C3 C 0.874607620 -0.093834840 0.151530220 C4 C 0.870742740 0.407674960 0.300503020 C5 C 0.836598200 0.453162130 0.338300640 C6 C 0.893644120 -0.158204120 -0.050385190 C7 C 0.879503720 0.044936090 0.293585670 C8 C 0.859277340 -0.206364290 0.108892020 C9 C 0.812735410 0.382100140 0.398999650 C10 C 0.898229220 -0.020924960 0.091789820 C11 C 0.793082240 0.615230600 0.351725720 C12 C 0.823411190 0.264732670 0.421550060 C13 C 0.934834910 0.185562060 0.389206350 C14 C 0.912610690 0.085586360 0.133016800 C15 C 0.872516920 0.095739940 0.401679040 C16 C 0.856725000 0.220186130 0.384722180 C17 C 0.983855830 0.163695080 0.515182220 C18 C 0.880433550 0.292492390 0.323856840 C19 C 0.970786330 0.211021120 0.420676940 C20 C 0.903198150 0.117342160 0.232769770 C21 C 0.974037420 0.041103110 0.676363700 C22 C 0.865494660 -0.058992140 0.253220800 C23 C 0.923959870 0.067087420 0.542327310 C24 C 0.911157140 0.113195460 0.450109620 C25 C 0.960563480 0.091509240 0.576562820 C26 C 1.033338120 0.142967550 0.640323810 C27 C 0.870809790 -0.232278960 0.002884640 C28 C 0.768880630 0.551662590 0.410454680 C29 C 1.012395360 0.072987370 0.702961010 N1 N 0.907146950 -0.055444430 -0.008260930 N2 N 0.826013450 0.568620730 0.316215060 N3 N 1.019865660 0.187566310 0.549066870 H1 H 0.934405720 0.284745020 0.242700380 H2 H 0.924054070 -0.003141020 -0.050867830 H3 H 0.888958460 0.463250930 0.253720760 H4 H 0.843129910 0.619306830 0.272764500 H5 H 0.804424430 0.212316520 0.468457650 H6 H 0.930819680 0.141221890 0.086268390 H7 H 0.854263210 0.039995340 0.448562290 H8 H 0.988988060 0.266625100 0.373878290 H9 H 0.847246940 -0.117063430 0.297199520 H10 H 0.906729140 0.011217860 0.591342960 H11 H 1.036483940 0.239237580 0.505023160 H12 H 1.023857440 0.039055470 0.774691320 H13 H 0.743039400 0.591056130 0.437374240 H14 H 0.860584600 -0.312949500 -0.032602090 H15 H 0.787785110 0.706376990 0.329536280 H16 H 0.902510840 -0.175967730 -0.129186740 H17 H 1.061880550 0.167600360 0.658786980 O1 O 0.838631440 -0.271123500 0.159735780 O2 O 0.954162690 -0.022053790 0.730965370 O3 O 0.755467610 0.368538580 0.492314000 #END data_TH1_02383 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 +z,+x,+y 3 +y,+z,+x 4 -x,-y,-z 5 -z,-x,-y 6 -y,-z,-x _cell_length_a 19.8453 _cell_length_b 19.8453 _cell_length_c 19.8453 _cell_angle_alpha 113.4504 _cell_angle_beta 113.4504 _cell_angle_gamma 113.4504 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.078785700 0.451875670 0.842881700 C2 C 0.092017940 0.763668320 0.882644360 C3 C 0.100552730 0.355961510 0.621575810 C4 C 0.154760500 0.631994590 0.954525670 C5 C 0.155786340 0.705892990 0.961203340 C6 C 0.237302320 0.335251730 0.645872330 C7 C 0.028423280 0.397957650 0.684283090 C8 C 0.103943710 0.322553920 0.542254140 C9 C 0.091608620 0.686327290 0.876510140 C10 C 0.164698040 0.376812010 0.707259090 C11 C 0.222814350 0.872159070 1.060170900 C12 C 0.026218630 0.591810360 0.784811340 C13 C -0.028732870 0.370660520 0.786762620 C14 C 0.160824970 0.408429160 0.782000880 C15 C -0.040577540 0.413828700 0.685231310 C16 C 0.025117330 0.519596180 0.778153530 C17 C -0.165463960 0.246927100 0.752724800 C18 C 0.089947440 0.540212680 0.863776480 C19 C -0.063492300 0.320184440 0.812891330 C20 C 0.093254120 0.418645890 0.769959760 C21 C -0.338561450 0.148490910 0.603205880 C22 C 0.032306010 0.367102710 0.611408940 C23 C -0.193132730 0.278427680 0.642464100 C24 C -0.093630870 0.349947960 0.701095910 C25 C -0.230883990 0.225582840 0.667223240 C26 C -0.301320290 0.123345660 0.720037340 C27 C 0.177769750 0.313998390 0.561734790 C28 C 0.163088380 0.858202180 0.981661990 C29 C -0.368152600 0.099229490 0.636912010 N1 N 0.231783550 0.365783070 0.717057560 N2 N 0.220070980 0.798982630 1.051340900 N3 N -0.202828090 0.194795080 0.776899250 H1 H 0.128825520 0.467826330 0.908967830 H2 H 0.277610020 0.380741710 0.778426790 H3 H 0.204593620 0.647852380 1.020333790 H4 H 0.265930550 0.812820810 1.111844250 H5 H -0.022231260 0.579102140 0.721012430 H6 H 0.210654070 0.424325940 0.847840450 H7 H -0.090536030 0.397904820 0.619244640 H8 H -0.013628820 0.336086060 0.878719520 H9 H -0.016049150 0.350459910 0.544578970 H10 H -0.245412990 0.260245710 0.576178350 H11 H -0.155884020 0.210188270 0.838110710 H12 H -0.445597150 0.042339730 0.593480830 H13 H 0.167024740 0.917577030 0.991041780 H14 H 0.183939730 0.290014070 0.506798570 H15 H 0.276050150 0.941850530 1.134273510 H16 H 0.292567810 0.329331360 0.661634350 H17 H -0.321909950 0.087569490 0.746234330 O1 O 0.048659720 0.304034440 0.467014200 O2 O -0.396794050 0.128778320 0.528347010 O3 O 0.036661740 0.748066740 0.809653190 #END data_TH1_02384 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 12.2679 _cell_length_b 25.2048 _cell_length_c 20.2222 _cell_angle_alpha 90.0 _cell_angle_beta 75.2169 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.348103210 0.587693140 0.827206290 C2 C -0.001868060 0.746678040 0.910335950 C3 C 0.142653550 0.446832230 0.846405180 C4 C 0.259181710 0.676445730 0.802955190 C5 C 0.172725210 0.714219470 0.824892350 C6 C 0.171495500 0.373291770 0.740385960 C7 C 0.197876320 0.528944280 0.890229360 C8 C 0.068841660 0.399156030 0.856574050 C9 C 0.089706080 0.707111700 0.886676430 C10 C 0.225464170 0.454950460 0.784776530 C11 C 0.085407130 0.796263220 0.805807650 C12 C 0.094076020 0.661696120 0.926395440 C13 C 0.397777660 0.584403570 0.889093430 C14 C 0.295001540 0.500300880 0.775696470 C15 C 0.195657930 0.573621410 0.941604600 C16 C 0.178392300 0.624786240 0.905064000 C17 C 0.542284050 0.584275520 0.949889890 C18 C 0.261249610 0.632404950 0.842915150 C19 C 0.510252990 0.588167060 0.887877360 C20 C 0.280719050 0.536617460 0.828087950 C21 C 0.493465030 0.572500390 1.077871170 C22 C 0.130086470 0.484657050 0.899001720 C23 C 0.346415010 0.572971630 1.011744060 C24 C 0.314997670 0.576757970 0.951268920 C25 C 0.460695700 0.576662650 1.012156750 C26 C 0.688358580 0.584262100 1.009747790 C27 C 0.090338990 0.363108010 0.798321110 C28 C 0.003077510 0.791825110 0.864629990 C29 C 0.614205530 0.576944590 1.071334400 N1 N 0.237631160 0.417658610 0.733107230 N2 N 0.168191340 0.758945760 0.785904810 N3 N 0.654685490 0.587887780 0.950453590 H1 H 0.412004490 0.593590850 0.779249390 H2 H 0.296939390 0.423547060 0.689053320 H3 H 0.322846680 0.682304140 0.755188890 H4 H 0.227676670 0.763949520 0.741712840 H5 H 0.028926280 0.657381930 0.973683950 H6 H 0.358663010 0.506192100 0.727936510 H7 H 0.131847780 0.567730710 0.989486210 H8 H 0.573882970 0.594038100 0.840099300 H9 H 0.065577780 0.477251180 0.945817030 H10 H 0.285671810 0.567107010 1.060522820 H11 H 0.712922270 0.593334530 0.905840220 H12 H 0.643480830 0.574228840 1.117341140 H13 H -0.061264670 0.822025200 0.878971190 H14 H 0.039377140 0.327649440 0.802513520 H15 H 0.090467700 0.829513000 0.771218310 H16 H 0.188688900 0.346982450 0.696589220 H17 H 0.778344800 0.587654270 1.003884420 O1 O -0.003859670 0.391371610 0.909920160 O2 O 0.423599550 0.565845550 1.132688280 O3 O -0.075042960 0.741187800 0.964034060 #END data_TH1_02385 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,+y,1/2-z 4 1/2-x,1/2-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,-y,1/2+z 8 1/2+x,1/2+y,1/2-z _cell_length_a 26.1667 _cell_length_b 10.8709 _cell_length_c 23.2893 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.136938540 0.284437990 0.891867020 C2 C 0.219466900 0.441108900 0.672630940 C3 C -0.011828010 0.159238870 0.837497100 C4 C 0.210301430 0.277841680 0.817280540 C5 C 0.229063920 0.317972140 0.763706540 C6 C -0.048774560 -0.071933580 0.868465140 C7 C 0.055585070 0.310827120 0.841044760 C8 C -0.063464870 0.122117540 0.817232490 C9 C 0.200075930 0.398163660 0.729202500 C10 C 0.017982520 0.079972420 0.871579210 C11 C 0.295583580 0.316283280 0.692455350 C12 C 0.151988170 0.437895540 0.748899100 C13 C 0.125304750 0.406350880 0.921757420 C14 C 0.066894670 0.116136070 0.890562690 C15 C 0.082606200 0.432650760 0.828905920 C16 C 0.133613910 0.398819480 0.801174410 C17 C 0.126714270 0.556321620 0.997447490 C18 C 0.163112360 0.318293400 0.835406780 C19 C 0.140769160 0.439775930 0.976078890 C20 C 0.085127730 0.230348280 0.875252650 C21 C 0.082276850 0.760564760 0.985925100 C22 C 0.007853550 0.275377570 0.822557820 C23 C 0.082105270 0.600643180 0.908499110 C24 C 0.095785040 0.486927920 0.887573910 C25 C 0.097328540 0.637432480 0.963848970 C26 C 0.128602430 0.705168720 1.073811370 C27 C -0.079371170 -0.000181430 0.835621180 C28 C 0.269664680 0.393305260 0.657218550 C29 C 0.100415530 0.787458810 1.043747470 N1 N -0.001487510 -0.034265260 0.886210440 N2 N 0.276368300 0.279003890 0.744203830 N3 N 0.141635670 0.592772900 1.051903880 H1 H 0.159713520 0.222303300 0.918258740 H2 H 0.019908150 -0.090834120 0.910601290 H3 H 0.232973930 0.215947960 0.843581290 H4 H 0.297043650 0.221619950 0.768961280 H5 H 0.130611370 0.499593800 0.721327640 H6 H 0.089593940 0.054275610 0.916851420 H7 H 0.059864050 0.494683620 0.802551830 H8 H 0.163451620 0.377859990 1.002357400 H9 H -0.016040180 0.334250500 0.796279090 H10 H 0.059507260 0.665182430 0.883715060 H11 H 0.162660080 0.534588110 1.075870400 H12 H 0.090721200 0.875657760 1.062270990 H13 H 0.285896380 0.421122090 0.616530830 H14 H -0.116594600 -0.032611390 0.822264490 H15 H 0.332913670 0.279847690 0.681742290 H16 H -0.059933890 -0.163023000 0.882541800 H17 H 0.142415380 0.723511330 1.116811450 O1 O -0.090036440 0.189899820 0.787473250 O2 O 0.056655730 0.832578840 0.957301160 O3 O 0.194763070 0.510989870 0.641913550 #END data_TH1_02386 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,+z 3 1/4-x,1/4+y,1/4+z 4 1/4+x,1/4-y,1/4+z 5 +x,1/2+y,1/2+z 6 -x,1/2-y,1/2+z 7 1/4-x,3/4+y,3/4+z 8 1/4+x,3/4-y,3/4+z 9 1/2+x,+y,1/2+z 10 1/2-x,-y,1/2+z 11 3/4-x,1/4+y,3/4+z 12 3/4+x,1/4-y,3/4+z 13 1/2+x,1/2+y,+z 14 1/2-x,1/2-y,+z 15 3/4-x,3/4+y,1/4+z 16 3/4+x,3/4-y,1/4+z _cell_length_a 64.0652 _cell_length_b 14.544 _cell_length_c 14.262 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.559778410 0.337792380 0.434041950 C2 C 0.516635420 0.607413710 0.662507880 C3 C 0.538637610 0.088554560 0.567717040 C4 C 0.535819140 0.480846490 0.444612550 C5 C 0.525562860 0.545136860 0.502519430 C6 C 0.521703770 -0.055897790 0.464204500 C7 C 0.553754690 0.240636180 0.571962670 C8 C 0.531673580 0.004651740 0.618428290 C9 C 0.527377800 0.539999780 0.600730770 C10 C 0.536778280 0.095443920 0.469634450 C11 C 0.503393560 0.677724250 0.517855830 C12 C 0.539591300 0.469681770 0.640525620 C13 C 0.582348250 0.346348990 0.467482640 C14 C 0.543436100 0.175328080 0.422271840 C15 C 0.563382730 0.326784940 0.615375670 C16 C 0.549611860 0.406872300 0.584118320 C17 C 0.619455930 0.365217870 0.453508300 C18 C 0.547661100 0.412809720 0.485589790 C19 C 0.599608470 0.358617910 0.411316120 C20 C 0.551800790 0.246667740 0.473441840 C21 C 0.642483310 0.366245540 0.596814290 C22 C 0.547249100 0.162613460 0.618070360 C23 C 0.603702170 0.346835460 0.607058910 C24 C 0.584318740 0.340374520 0.566001340 C25 C 0.621634210 0.359380530 0.551529050 C26 C 0.656584120 0.384192670 0.437892180 C27 C 0.523051810 -0.066932520 0.558308600 C28 C 0.504491970 0.676654540 0.612689160 C29 C 0.659759820 0.379134470 0.531640400 N1 N 0.528296840 0.022451300 0.420270880 N2 N 0.513528750 0.614399290 0.463559220 N3 N 0.637131150 0.377555020 0.399039460 H1 H 0.558266680 0.342404310 0.358027780 H2 H 0.526981470 0.027528510 0.350094090 H3 H 0.534316960 0.485413790 0.368893740 H4 H 0.512250910 0.617941630 0.393270500 H5 H 0.540673290 0.467596400 0.716346470 H6 H 0.541933280 0.179952680 0.346556820 H7 H 0.564890740 0.322175900 0.691275210 H8 H 0.598097400 0.363202840 0.335601990 H9 H 0.548467960 0.155167300 0.693497930 H10 H 0.605903720 0.342603010 0.682295290 H11 H 0.635536120 0.381712240 0.328916700 H12 H 0.675345010 0.384620840 0.560246770 H13 H 0.496291820 0.727715050 0.653710530 H14 H 0.517698230 -0.129751420 0.590999720 H15 H 0.494455020 0.728621650 0.479619490 H16 H 0.515346290 -0.108301120 0.418412610 H17 H 0.669222570 0.393751020 0.388393600 O1 O 0.533158350 -0.002666280 0.703911360 O2 O 0.644707850 0.361292890 0.682149840 O3 O 0.518019180 0.604073940 0.748282540 #END data_TH1_02387 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 -x,-y,-z 4 +x,-y,1/2+z _cell_length_a 12.4174 _cell_length_b 10.7651 _cell_length_c 23.1329 _cell_angle_alpha 90.0 _cell_angle_beta 89.7102 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.208293280 0.520091450 0.105444850 C2 C 0.355772130 0.662294260 0.333529920 C3 C -0.062952130 0.290557700 0.152728390 C4 C 0.264621500 0.693183490 0.176930430 C5 C 0.300460250 0.724071260 0.232855350 C6 C -0.265277680 0.326641480 0.103843730 C7 C 0.123943200 0.350439570 0.160051500 C8 C -0.152823890 0.207935290 0.171045050 C9 C 0.317976450 0.630844830 0.274418030 C10 C -0.078991830 0.385106650 0.111639430 C11 C 0.353712300 0.879663640 0.301616840 C12 C 0.299207200 0.506052950 0.259416290 C13 C 0.292966410 0.425577730 0.086221460 C14 C 0.006815830 0.462900970 0.094582060 C15 C 0.240048500 0.346029100 0.181478690 C16 C 0.264223420 0.475733900 0.204855490 C17 C 0.424992800 0.332435010 0.023613200 C18 C 0.246953660 0.570254870 0.163521280 C19 C 0.349231730 0.427115710 0.034776370 C20 C 0.106750520 0.445033360 0.118744340 C21 C 0.522671220 0.137361170 0.053071550 C22 C 0.040100440 0.274596160 0.176646040 C23 C 0.384242010 0.238644940 0.116544240 C24 C 0.310263150 0.330974570 0.127512030 C25 C 0.442987100 0.237690880 0.064364980 C26 C 0.556905170 0.240702530 -0.039767860 C27 C -0.255293050 0.234067470 0.143103750 C28 C 0.372101980 0.794604160 0.343565020 C29 C 0.578042670 0.146973270 -0.002450900 N1 N -0.180497120 0.400593460 0.088179020 N2 N 0.318975060 0.846800420 0.247748170 N3 N 0.482915350 0.331247580 -0.027701170 H1 H 0.194976940 0.593058420 0.073572730 H2 H -0.191791440 0.468303010 0.058785240 H3 H 0.251344210 0.765835480 0.145171000 H4 H 0.306383330 0.913355150 0.217942010 H5 H 0.313433910 0.436487770 0.292385540 H6 H -0.006410660 0.535593930 0.062836600 H7 H 0.253336540 0.273173790 0.213304270 H8 H 0.335943170 0.499805190 0.003036890 H9 H 0.049813510 0.200981090 0.208164590 H10 H 0.399952010 0.164408710 0.147018160 H11 H 0.469909420 0.399130210 -0.056798910 H12 H 0.637052050 0.076702050 -0.013253420 H13 H 0.399560960 0.823541550 0.385767450 H14 H -0.323906090 0.177147830 0.154598260 H15 H 0.365406840 0.978336450 0.308264590 H16 H -0.340733880 0.347435440 0.082638220 H17 H 0.597224290 0.249380410 -0.081203060 O1 O -0.140468990 0.124999850 0.206817780 O2 O 0.539490860 0.053921600 0.088045710 O3 O 0.371478290 0.582362740 0.370378230 #END data_TH1_02388 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 16.7041 _cell_length_b 13.9058 _cell_length_c 25.6476 _cell_angle_alpha 90.0 _cell_angle_beta 69.8364 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.310056780 0.432792370 0.856426250 C2 C 0.378563680 0.769619760 0.714456190 C3 C 0.172277420 0.565021510 1.014064370 C4 C 0.304899200 0.516979280 0.767563650 C5 C 0.322514420 0.600229710 0.734130440 C6 C 0.015243270 0.493832520 1.082565440 C7 C 0.292935400 0.554431600 0.928714910 C8 C 0.128347150 0.614187900 1.067853960 C9 C 0.359689830 0.681426410 0.749383970 C10 C 0.135827480 0.484278730 0.997783400 C11 C 0.319759680 0.683027340 0.652443210 C12 C 0.379107510 0.678475480 0.798568990 C13 C 0.397072850 0.411023810 0.860937090 C14 C 0.178057060 0.438210260 0.946687190 C15 C 0.378784320 0.581917540 0.885548640 C16 C 0.361956810 0.597286770 0.831252090 C17 C 0.518632930 0.315436960 0.857253350 C18 C 0.324617250 0.516235250 0.815455810 C19 C 0.438141520 0.323497500 0.851208230 C20 C 0.255632700 0.473406900 0.912863350 C21 C 0.641418790 0.387898530 0.879491490 C22 C 0.251628480 0.599300690 0.978601610 C23 C 0.513019820 0.484016080 0.882635840 C24 C 0.434454190 0.492015940 0.876758840 C25 C 0.556565070 0.395530270 0.872985590 C26 C 0.639741970 0.218377830 0.853315310 C27 C 0.046759320 0.571707340 1.100685070 C28 C 0.355409240 0.763474660 0.664720160 C29 C 0.679726490 0.292522590 0.868320830 N1 N 0.057729360 0.450711160 1.032768820 N2 N 0.303457490 0.603353470 0.685711270 N3 N 0.561632810 0.228447550 0.847789820 H1 H 0.281242860 0.370281470 0.844219460 H2 H 0.031766620 0.392926290 1.021036520 H3 H 0.276196360 0.454699120 0.755420940 H4 H 0.276855310 0.545174850 0.674878700 H5 H 0.407678570 0.742155370 0.809159120 H6 H 0.149380410 0.375942680 0.934511010 H7 H 0.407548340 0.644336960 0.897739050 H8 H 0.409420390 0.261244420 0.839053510 H9 H 0.277983650 0.661589890 0.992335370 H10 H 0.543928520 0.544299860 0.894695100 H11 H 0.534371540 0.171232330 0.836537210 H12 H 0.741515740 0.282267540 0.872345980 H13 H 0.367515150 0.825363230 0.637557410 H14 H 0.011608280 0.604215770 1.140290540 H15 H 0.302144250 0.677121930 0.615686550 H16 H -0.045242280 0.461279390 1.106374520 H17 H 0.667198850 0.147027530 0.844848710 O1 O 0.159069020 0.684694070 1.082783890 O2 O 0.675541950 0.456884580 0.893192160 O3 O 0.410931580 0.841156480 0.727053320 #END data_TH1_02389 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 3/4-y,1/4+x,1/4+z 3 -x,1/2-y,+z 4 1/4+y,1/4-x,1/4+z 5 1/2+x,1/2+y,1/2+z 6 1/4-y,3/4+x,3/4+z 7 1/2-x,-y,1/2+z 8 3/4+y,3/4-x,3/4+z 9 -x,-y,-z 10 1/4+y,3/4-x,3/4-z 11 +x,1/2+y,-z 12 3/4-y,3/4+x,3/4-z 13 1/2-x,1/2-y,1/2-z 14 3/4+y,1/4-x,1/4-z 15 1/2+x,+y,1/2-z 16 1/4-y,1/4+x,1/4-z _cell_length_a 31.8027 _cell_length_b 31.8027 _cell_length_c 12.0703 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.449949640 0.026563710 0.068171080 C2 C 0.483856940 0.071459170 0.525206850 C3 C 0.408695790 0.146800630 -0.056540330 C4 C 0.500874820 0.026494030 0.235611710 C5 C 0.507942010 0.037942610 0.346919020 C6 C 0.442884870 0.181387680 -0.248671280 C7 C 0.406324910 0.090078540 0.076384730 C8 C 0.392967580 0.188377650 -0.094745870 C9 C 0.476763850 0.059228890 0.407776830 C10 C 0.440138980 0.125175500 -0.115594810 C11 C 0.553516260 0.039096420 0.505882250 C12 C 0.438337270 0.068974720 0.355986540 C13 C 0.409095060 0.001519730 0.076938150 C14 C 0.454813510 0.085763430 -0.078613640 C15 C 0.391811980 0.065894750 0.178833680 C16 C 0.431385120 0.057827090 0.247356640 C17 C 0.362140850 -0.056621270 0.048497490 C18 C 0.462957520 0.036456640 0.187178490 C19 C 0.401820510 -0.037752130 0.032874940 C20 C 0.437912440 0.068691090 0.016304750 C21 C 0.288433350 -0.055284220 0.125205090 C22 C 0.392039450 0.128541530 0.040164100 C23 C 0.338784140 0.004404570 0.152224600 C24 C 0.377491960 0.022870220 0.137054610 C25 C 0.330398200 -0.035700130 0.108196050 C26 C 0.315637310 -0.115191950 0.019008170 C27 C 0.412745280 0.203808860 -0.195798630 C28 C 0.524880650 0.059586200 0.569005490 C29 C 0.283775120 -0.096792550 0.075520980 N1 N 0.456471620 0.143224100 -0.210730790 N2 N 0.545730100 0.028402760 0.398098980 N3 N 0.353795810 -0.096083830 0.005255370 H1 H 0.474321520 0.010078030 0.021780480 H2 H 0.478967340 0.127695160 -0.252857250 H3 H 0.525143090 0.010073950 0.189372250 H4 H 0.567995380 0.013172640 0.354394850 H5 H 0.414982130 0.085381070 0.405079540 H6 H 0.479089370 0.069331060 -0.124795230 H7 H 0.367478370 0.082358500 0.225151890 H8 H 0.426102640 -0.054163390 -0.013335690 H9 H 0.367871820 0.145983190 0.083739450 H10 H 0.313690270 0.019683780 0.197757570 H11 H 0.376554470 -0.110996150 -0.037433630 H12 H 0.253941830 -0.112720070 0.084965610 H13 H 0.531981910 0.067614650 0.654043420 H14 H 0.402667770 0.233918790 -0.227894880 H15 H 0.584147810 0.030015330 0.536978320 H16 H 0.457934710 0.192338470 -0.323826720 H17 H 0.312763960 -0.146005740 -0.018466990 O1 O 0.365580970 0.207730150 -0.044395300 O2 O 0.260343220 -0.037547230 0.176975470 O3 O 0.457072580 0.090042550 0.579651350 #END data_TH1_02390 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 22.5664 _cell_length_b 10.8965 _cell_length_c 22.8966 _cell_angle_alpha 90.0 _cell_angle_beta 43.651 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.249790700 0.656629290 0.122356530 C2 C 0.107970190 0.488895860 0.443661970 C3 C 0.500457030 0.772932570 0.001497530 C4 C 0.173546850 0.486582160 0.236353850 C5 C 0.139764910 0.449089620 0.314718910 C6 C 0.649413400 0.694481320 -0.160927460 C7 C 0.345764850 0.771111940 0.119043680 C8 C 0.584715600 0.816710090 -0.036273110 C9 C 0.143387540 0.527426740 0.360950110 C10 C 0.495449700 0.693639820 -0.043338160 C11 C 0.069179390 0.295466920 0.423202940 C12 C 0.181267410 0.643978250 0.327880080 C13 C 0.202662040 0.777735440 0.145877630 C14 C 0.415201730 0.652716340 -0.006907180 C15 C 0.257296930 0.803147610 0.206560270 C16 C 0.214274650 0.680723660 0.251404740 C17 C 0.119326400 0.927043200 0.152993590 C18 C 0.210218710 0.601167910 0.205619210 C19 C 0.159656890 0.811293640 0.126484920 C20 C 0.341635910 0.691501950 0.073333520 C21 C 0.080589970 1.129518890 0.226882230 C22 C 0.424144160 0.810964410 0.083384360 C23 C 0.167308740 0.970325560 0.217454850 C24 C 0.206713030 0.857391640 0.191629990 C25 C 0.122873280 1.007231180 0.198595450 C26 C 0.035821430 1.075261980 0.159351810 C27 C 0.658714460 0.770713840 -0.121267380 C28 C 0.070600660 0.366275540 0.470797690 C29 C 0.036797150 1.156648160 0.203362110 N1 N 0.570659840 0.656365420 -0.123910870 N2 N 0.102467080 0.334433310 0.347413620 N3 N 0.075558080 0.963616860 0.134518470 H1 H 0.246647590 0.595206950 0.087057000 H2 H 0.566926130 0.599628930 -0.155877960 H3 H 0.170431670 0.425427980 0.201171210 H4 H 0.099948730 0.278528360 0.314224590 H5 H 0.183065800 0.702105710 0.364999010 H6 H 0.412039760 0.591534370 -0.042044410 H7 H 0.260441320 0.864472760 0.241803490 H8 H 0.156543150 0.750093950 0.091318050 H9 H 0.430176910 0.872020640 0.116234260 H10 H 0.168864880 1.034152860 0.252644060 H11 H 0.073102850 0.906094170 0.101881350 H12 H 0.004753250 1.244277390 0.222098680 H13 H 0.043737290 0.332829120 0.530500030 H14 H 0.721912440 0.799223980 -0.152240030 H15 H 0.041689060 0.204163540 0.442325070 H16 H 0.703620230 0.659374960 -0.224056730 H17 H 0.003628390 1.093791250 0.141314540 O1 O 0.590426130 0.885834860 0.001806450 O2 O 0.082975660 1.200753080 0.266680070 O3 O 0.110537400 0.555849460 0.484909470 #END data_TH1_02391 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,1/2+z 3 1/2-x,+y,1/2+z 4 1/2+x,-y,+z _cell_length_a 31.9571 _cell_length_b 11.0026 _cell_length_c 9.8809 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.114638850 0.816994700 0.794468660 C2 C 0.281562530 0.677678930 0.964670000 C3 C 0.062936990 0.925906230 1.179088140 C4 C 0.194916360 0.833645780 0.763673810 C5 C 0.234978210 0.797627450 0.808017030 C6 C 0.022914170 1.149132650 1.211418710 C7 C 0.099256130 0.783548240 1.034767470 C8 C 0.045843550 0.957497210 1.314566690 C9 C 0.239477500 0.716320440 0.917020830 C10 C 0.059123790 1.006402060 1.069069540 C11 C 0.309816740 0.808593650 0.785580010 C12 C 0.203385030 0.671301850 0.981394030 C13 C 0.093641650 0.694551000 0.767984770 C14 C 0.075445390 0.975496140 0.941039410 C15 C 0.122103550 0.666614580 0.996187260 C16 C 0.164259710 0.706359290 0.938256360 C17 C 0.054864220 0.544520480 0.643784800 C18 C 0.160179120 0.788059920 0.828663620 C19 C 0.072551980 0.661685900 0.652094420 C20 C 0.095213380 0.865207770 0.925123020 C21 C 0.040143750 0.338442080 0.744553950 C22 C 0.083305250 0.813863760 1.159652400 C23 C 0.080403080 0.498477960 0.869250670 C24 C 0.097684670 0.612796380 0.877542930 C25 C 0.058665020 0.462236790 0.752154970 C26 C 0.015958050 0.395631640 0.517618150 C27 C 0.025521900 1.075931360 1.321301750 C28 C 0.316322720 0.730770200 0.889681690 C29 C 0.018476280 0.312213090 0.618091200 N1 N 0.039064420 1.116600300 1.088506260 N2 N 0.270554070 0.841801440 0.744885790 N3 N 0.033450440 0.508605730 0.528684050 H1 H 0.111509850 0.880037830 0.709913070 H2 H 0.036370840 1.174057780 1.009643750 H3 H 0.191785640 0.896442540 0.679456750 H4 H 0.267261190 0.899974280 0.666916550 H5 H 0.207906880 0.608875770 1.064997280 H6 H 0.072336090 1.038263340 0.856786590 H7 H 0.125228120 0.603674450 1.080621970 H8 H 0.069438520 0.724506310 0.567892530 H9 H 0.085726850 0.753914540 1.246358140 H10 H 0.082776650 0.433034790 0.950896850 H11 H 0.030768560 0.567629700 0.451264930 H12 H 0.004303750 0.223580120 0.606281380 H13 H 0.347775980 0.706257530 0.919477570 H14 H 0.012434290 1.104264360 1.417187010 H15 H 0.335243050 0.848928260 0.728680600 H16 H 0.007938520 1.237407530 1.214473060 H17 H -0.000003960 0.377797210 0.422973230 O1 O 0.048862460 0.888563670 1.411753240 O2 O 0.043107070 0.265403070 0.837966800 O3 O 0.286139360 0.606905320 1.059552470 #END data_TH1_02392 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,-z _cell_length_a 15.8445 _cell_length_b 17.4369 _cell_length_c 10.8905 _cell_angle_alpha 90.0 _cell_angle_beta 42.8563 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.046719430 0.778854760 0.915175620 C2 C -0.139621380 1.072307700 1.283682680 C3 C 0.202114630 0.847382690 0.401282180 C4 C 0.033628710 0.881495670 1.100542780 C5 C -0.013454460 0.953119000 1.188720220 C6 C 0.443901030 0.808262550 0.077495770 C7 C 0.035366150 0.842953430 0.727147860 C8 C 0.249619150 0.872925870 0.229121130 C9 C -0.089423590 0.996703210 1.191117790 C10 C 0.276954390 0.804380220 0.401948200 C11 C -0.029817150 1.050951040 1.360980430 C12 C -0.117874010 0.967819320 1.104135030 C13 C -0.071694970 0.736527210 1.004686610 C14 C 0.230940370 0.780451510 0.566006450 C15 C -0.093484150 0.858296160 0.917630950 C16 C -0.071999650 0.897928200 1.018000510 C17 C -0.218827380 0.633150570 1.156406280 C18 C 0.004180760 0.854732730 1.016611390 C19 C -0.105902400 0.664116290 1.078598950 C20 C 0.111488260 0.799791670 0.725920980 C21 C -0.414875810 0.643438730 1.240340130 C22 C 0.080430910 0.866255960 0.566893950 C23 C -0.258105490 0.749342620 1.082077450 C24 C -0.147919460 0.779655820 1.006070400 C25 C -0.295587810 0.675495230 1.158671420 C26 C -0.364901530 0.528912110 1.308284280 C27 C 0.376841910 0.849701270 0.067395890 C28 C -0.103307600 1.095689070 1.368311570 C29 C -0.442929630 0.566568930 1.314885980 N1 N 0.396667190 0.785896130 0.238756370 N2 N 0.014409220 0.981699980 1.274399140 N3 N -0.255949380 0.560488830 1.231867910 H1 H 0.105496850 0.745555060 0.914139480 H2 H 0.450053960 0.755121390 0.239550430 H3 H 0.092181830 0.848309340 1.099473650 H4 H 0.068789850 0.950419760 1.272505490 H5 H -0.176576690 1.002757510 1.108400890 H6 H 0.289453660 0.747281750 0.565040100 H7 H -0.152164560 0.891548640 0.918653530 H8 H -0.047330250 0.630960410 1.077533940 H9 H 0.025178780 0.899411800 0.561790730 H10 H -0.319255760 0.780465130 1.085954810 H11 H -0.200880130 0.530291330 1.230096360 H12 H -0.528475320 0.540033560 1.376262220 H13 H -0.136824530 1.150208080 1.437867120 H14 H 0.416844630 0.866535420 -0.062269060 H15 H -0.001884620 1.067354020 1.423051990 H16 H 0.538527160 0.790484670 -0.041150190 H17 H -0.384169830 0.471787080 1.362942840 O1 O 0.185826370 0.910474990 0.225711850 O2 O -0.483068810 0.679443200 1.243592770 O3 O -0.205976730 1.111177890 1.287227940 #END data_TH1_02393 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,1/2+z 3 1/2-x,+y,1/2+z 4 1/2+x,-y,+z _cell_length_a 15.8853 _cell_length_b 10.5357 _cell_length_c 26.9053 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.373080850 0.378010280 0.233094930 C2 C 0.227390780 0.862796710 0.288106440 C3 C 0.155340460 0.198179410 0.168125390 C4 C 0.379727890 0.623579360 0.231150050 C5 C 0.342383380 0.739543770 0.245228810 C6 C 0.162318450 0.085478260 0.074480720 C7 C 0.225056640 0.311936430 0.234311800 C8 C 0.077845530 0.137890890 0.148029700 C9 C 0.267348630 0.741094170 0.273042850 C10 C 0.230808540 0.198738890 0.140717570 C11 C 0.344318270 0.967788140 0.244956220 C12 C 0.229950050 0.625114010 0.286660920 C13 C 0.381996290 0.310758760 0.283120670 C14 C 0.303919950 0.256170130 0.160141370 C15 C 0.234379430 0.378281210 0.284497260 C16 C 0.266307090 0.511842140 0.272951220 C17 C 0.451540100 0.195822250 0.348347620 C18 C 0.341667170 0.511619320 0.245023630 C19 C 0.453888180 0.254190310 0.301208780 C20 C 0.300438340 0.311829790 0.206404930 C21 C 0.373693090 0.134010300 0.426314910 C22 C 0.153761600 0.255832770 0.215295510 C23 C 0.304485500 0.253860890 0.357071710 C24 C 0.306659070 0.310868160 0.311070280 C25 C 0.376927090 0.195264050 0.376559440 C26 C 0.522416730 0.080698660 0.413202560 C27 C 0.087793370 0.081634660 0.098890680 C28 C 0.272263660 0.975932710 0.271680300 C29 C 0.452775050 0.076805020 0.442205820 N1 N 0.232168750 0.141930830 0.094307150 N2 N 0.379031750 0.853830320 0.231871160 N3 N 0.522729370 0.138070740 0.367619330 H1 H 0.431221810 0.377897120 0.211545330 H2 H 0.286236510 0.142440380 0.074760910 H3 H 0.437639060 0.623423930 0.209683680 H4 H 0.432717400 0.852496770 0.211967020 H5 H 0.172210700 0.629534820 0.308064210 H6 H 0.361846760 0.256080660 0.138689610 H7 H 0.176322730 0.378394910 0.306010840 H8 H 0.511789180 0.254087010 0.279732810 H9 H 0.094697600 0.253795040 0.235458070 H10 H 0.248047150 0.251796510 0.379704120 H11 H 0.576048360 0.138581830 0.347368740 H12 H 0.454529090 0.030672620 0.478101650 H13 H 0.246365050 1.067533720 0.281452600 H14 H 0.033650700 0.036259950 0.082207090 H15 H 0.378534010 1.050769380 0.232433090 H16 H 0.170911650 0.044211860 0.037957680 H17 H 0.581718950 0.038738480 0.424378520 O1 O 0.011434210 0.136444240 0.171345930 O2 O 0.309242810 0.132483740 0.451475630 O3 O 0.161963450 0.866140980 0.312344300 #END data_TH1_02394 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,+z 3 1/4-x,1/4+y,1/4+z 4 1/4+x,1/4-y,1/4+z 5 +x,1/2+y,1/2+z 6 -x,1/2-y,1/2+z 7 1/4-x,3/4+y,3/4+z 8 1/4+x,3/4-y,3/4+z 9 1/2+x,+y,1/2+z 10 1/2-x,-y,1/2+z 11 3/4-x,1/4+y,3/4+z 12 3/4+x,1/4-y,3/4+z 13 1/2+x,1/2+y,+z 14 1/2-x,1/2-y,+z 15 3/4-x,3/4+y,1/4+z 16 3/4+x,3/4-y,1/4+z _cell_length_a 47.2744 _cell_length_b 11.8991 _cell_length_c 20.4327 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.462203020 0.791321490 0.666286790 C2 C 0.434693150 0.317686850 0.645515120 C3 C 0.380657710 0.935300140 0.622160980 C4 C 0.463172040 0.591661660 0.716705500 C5 C 0.456128000 0.477119890 0.709852220 C6 C 0.356191410 1.097155190 0.702925810 C7 C 0.419605440 0.810265480 0.598671390 C8 C 0.352491760 0.981304930 0.603940930 C9 C 0.442226260 0.438282690 0.653292200 C10 C 0.394797720 0.972206460 0.678842880 C11 C 0.456231900 0.289449150 0.753539140 C12 C 0.435422630 0.515431970 0.603523140 C13 C 0.479163420 0.812983540 0.603910420 C14 C 0.421501990 0.928013990 0.695642800 C15 C 0.436506700 0.721680640 0.561262970 C16 C 0.442280120 0.627255730 0.610128710 C17 C 0.518169570 0.877287900 0.538598930 C18 C 0.456241900 0.665155370 0.667176070 C19 C 0.505322780 0.863523090 0.600358800 C20 C 0.433579230 0.848059450 0.655726400 C21 C 0.517846920 0.854063220 0.415979130 C22 C 0.393543380 0.853495800 0.582349840 C23 C 0.477785920 0.788666600 0.486591220 C24 C 0.465214740 0.775167040 0.546826840 C25 C 0.504507370 0.840003750 0.481376460 C26 C 0.557457700 0.942326140 0.474132850 C27 C 0.341476940 1.065331890 0.649152350 C28 C 0.442875380 0.246652330 0.700454820 C29 C 0.545472570 0.908391120 0.417259660 N1 N 0.382063520 1.052716680 0.717926810 N2 N 0.462790480 0.401005150 0.758754820 N3 N 0.544463810 0.927789120 0.533314780 H1 H 0.472973640 0.820515210 0.710313730 H2 H 0.392219230 1.079003530 0.758460860 H3 H 0.473899610 0.620776640 0.760552490 H4 H 0.472736140 0.428980080 0.799184350 H5 H 0.424719930 0.482883250 0.560603490 H6 H 0.432238180 0.957067750 0.739492370 H7 H 0.425750320 0.692532060 0.517305030 H8 H 0.516044570 0.892599580 0.644222030 H9 H 0.382112630 0.826856160 0.539054890 H10 H 0.467822700 0.760891230 0.441629490 H11 H 0.554201020 0.954404850 0.574323040 H12 H 0.556288380 0.921093990 0.371206120 H13 H 0.437974090 0.157987190 0.697783920 H14 H 0.321050640 1.102055910 0.638617370 H15 H 0.462476890 0.237994430 0.794814370 H16 H 0.348352490 1.159439180 0.737069100 H17 H 0.577961180 0.982824090 0.476053460 O1 O 0.339821610 0.950191140 0.554733710 O2 O 0.506272890 0.822150820 0.365516010 O3 O 0.422563820 0.282189160 0.596585460 #END data_TH1_02395 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 17.4876 _cell_length_b 13.6244 _cell_length_c 24.8012 _cell_angle_alpha 90.0 _cell_angle_beta 106.822 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.475020560 1.148272530 0.940002840 C2 C 0.442807960 1.378851930 1.128783350 C3 C 0.698596940 1.262720650 0.926208500 C4 C 0.450190530 1.155073190 1.037941720 C5 C 0.442754960 1.213634590 1.083029780 C6 C 0.823251380 1.138581770 0.921586190 C7 C 0.564514700 1.283193340 0.933031940 C8 C 0.774003280 1.307261160 0.921446350 C9 C 0.450536160 1.316340780 1.081488240 C10 C 0.689854750 1.160222870 0.928354420 C11 C 0.420172650 1.225713390 1.173953650 C12 C 0.465883290 1.359978540 1.034246200 C13 C 0.413377690 1.194906970 0.889917540 C14 C 0.618075810 1.118785410 0.932862890 C15 C 0.489667020 1.337949080 0.936123200 C16 C 0.473162010 1.302938560 0.990202640 C17 C 0.302462870 1.200178960 0.805943780 C18 C 0.465210670 1.199878390 0.992280120 C19 C 0.354875310 1.145932890 0.849695800 C20 C 0.556513780 1.180144800 0.935143730 C21 C 0.254780350 1.360813490 0.757391240 C22 C 0.634614320 1.323506510 0.928628960 C23 C 0.370088420 1.350789490 0.845050850 C24 C 0.421299090 1.297964840 0.887782040 C25 C 0.309703610 1.302831900 0.803328830 C26 C 0.191271480 1.203760840 0.721879950 C27 C 0.835541390 1.236456720 0.919324600 C28 C 0.426990030 1.324771880 1.175122330 C29 C 0.194989900 1.302520380 0.716916080 N1 N 0.752925430 1.100590450 0.925965720 N2 N 0.427671240 1.170896510 1.129582310 N3 N 0.242985840 1.153182790 0.764822850 H1 H 0.468884470 1.068760560 0.941630500 H2 H 0.746539030 1.027270370 0.927507000 H3 H 0.444085190 1.075870540 1.039546750 H4 H 0.422130240 1.097394090 1.130597450 H5 H 0.471561960 1.439212320 1.034347640 H6 H 0.611936840 1.039589560 0.934485680 H7 H 0.495800170 1.417340200 0.934500300 H8 H 0.348782900 1.066731580 0.851327240 H9 H 0.643230180 1.402103890 0.926878890 H10 H 0.374095350 1.429862700 0.841847870 H11 H 0.237914420 1.079726620 0.766776040 H12 H 0.153212380 1.340430920 0.682449920 H13 H 0.420753960 1.366090140 1.210847540 H14 H 0.891863360 1.264249710 0.915864780 H15 H 0.408423120 1.184274950 1.207975680 H16 H 0.868251530 1.084874850 0.920065800 H17 H 0.147277990 1.159231360 0.692228570 O1 O 0.782797640 1.396450970 0.919530950 O2 O 0.260138350 1.450354730 0.754366830 O3 O 0.449421160 1.468514020 1.128240660 #END data_TH1_02396 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 26.0527 _cell_length_b 12.5468 _cell_length_c 28.0734 _cell_angle_alpha 90.0 _cell_angle_beta 132.6548 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.039607930 0.271711440 0.906485630 C2 C -0.141637160 0.084706830 0.649727370 C3 C -0.108345870 0.473954920 0.885873620 C4 C -0.008191260 0.103374570 0.834162920 C5 C -0.052913180 0.060920340 0.770956800 C6 C -0.122494470 0.469635270 0.975781450 C7 C -0.052021120 0.408166150 0.850156220 C8 C -0.160399240 0.545887350 0.875725370 C9 C -0.094285600 0.128557750 0.716612930 C10 C -0.066920920 0.404975220 0.939559520 C11 C -0.099678650 -0.091687650 0.700711280 C12 C -0.090451140 0.239412660 0.726179380 C13 C 0.083047330 0.350614580 0.904843000 C14 C -0.017715530 0.337115950 0.948707350 C15 C -0.036328140 0.398448430 0.806849350 C16 C -0.046834560 0.280989360 0.787832880 C17 C 0.186931310 0.435657130 0.941092230 C18 C -0.005560310 0.212180450 0.841991190 C19 C 0.154755210 0.357960900 0.949747840 C20 C -0.010746340 0.339283410 0.904278020 C21 C 0.179833000 0.586989620 0.877771990 C22 C -0.100017510 0.474345470 0.841307620 C23 C 0.073317610 0.495281990 0.842348870 C24 C 0.041823400 0.419501990 0.850719970 C25 C 0.146486930 0.504747070 0.887408510 C26 C 0.291639610 0.519701200 0.978290120 C27 C -0.163924750 0.537816320 0.925243580 C28 C -0.140801630 -0.031133690 0.646435920 C29 C 0.255822310 0.588551250 0.927781780 N1 N -0.075236120 0.404765840 0.983334160 N2 N -0.056809760 -0.048140280 0.761391220 N3 N 0.258926320 0.445165990 0.985359460 H1 H 0.071437530 0.218583280 0.948252610 H2 H -0.045539790 0.355345980 1.021713600 H3 H 0.023520650 0.050483160 0.875779230 H4 H -0.027163310 -0.096387780 0.800345270 H5 H -0.122966300 0.289321920 0.683351890 H6 H 0.014000390 0.284182770 0.990303140 H7 H -0.068113950 0.451495300 0.765145280 H8 H 0.186444460 0.305033590 0.991347840 H9 H -0.132690980 0.528364620 0.800493670 H10 H 0.043662100 0.549660790 0.801550600 H11 H 0.287763270 0.395647570 1.023736330 H12 H 0.283217440 0.646638140 0.923544430 H13 H -0.174164910 -0.067974220 0.599100770 H14 H -0.200817840 0.588120510 0.920612350 H15 H -0.098349410 -0.177838730 0.699228140 H16 H -0.124370260 0.462531210 1.013033830 H17 H 0.348086610 0.519661310 1.015902180 O1 O -0.197019370 0.606581410 0.829218200 O2 O 0.145479460 0.647991920 0.831295410 O3 O -0.178138300 0.142352330 0.601726600 #END data_TH1_02397 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 17.9581 _cell_length_b 30.3406 _cell_length_c 15.8455 _cell_angle_alpha 90.0 _cell_angle_beta 136.5707 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.271567870 1.109024880 0.238650510 C2 C 0.194186900 1.155076880 -0.175104160 C3 C -0.034902560 1.048434600 0.046767450 C4 C 0.334047930 1.107113120 0.134086610 C5 C 0.312385440 1.118907500 0.031857360 C6 C -0.045690050 0.965660000 0.113757700 C7 C 0.072997230 1.107998760 0.079353110 C8 C -0.143332300 1.029549360 -0.023433960 C9 C 0.217889050 1.142454740 -0.066816770 C10 C 0.060573860 1.025251380 0.144997790 C11 C 0.365096650 1.118428800 -0.070866770 C12 C 0.145079270 1.154109820 -0.062158320 C13 C 0.264957740 1.153578380 0.277822910 C14 C 0.162965420 1.043479770 0.210943070 C15 C 0.096320650 1.152544390 0.057448830 C16 C 0.166086820 1.142624910 0.037540320 C17 C 0.322308210 1.212555610 0.415678410 C18 C 0.261286490 1.118980260 0.136026710 C19 C 0.340791910 1.170737460 0.394846560 C20 C 0.168248160 1.084372660 0.177812280 C21 C 0.207477920 1.280592010 0.339347550 C22 C -0.026868100 1.090156830 0.015096780 C23 C 0.151858490 1.218053930 0.199918790 C24 C 0.169760220 1.177243000 0.179416660 C25 C 0.227848490 1.236464110 0.318490870 C26 C 0.381295060 1.271222950 0.555352220 C27 C -0.140546240 0.986203590 0.018444790 C28 C 0.275819070 1.141046140 -0.168691170 C29 C 0.292232580 1.295910160 0.466021100 N1 N 0.052410340 0.984198380 0.175949160 N2 N 0.383874850 1.107474160 0.027001390 N3 N 0.396940660 1.230754870 0.532270090 H1 H 0.345028380 1.090779900 0.314606740 H2 H 0.120831550 0.967668470 0.246268590 H3 H 0.407208800 1.088938590 0.209762470 H4 H 0.451435650 1.090623500 0.097704130 H5 H 0.073075360 1.172226020 -0.139576270 H6 H 0.236159430 1.025318330 0.286607630 H7 H 0.022967020 1.170758690 -0.018397330 H8 H 0.413952190 1.152554200 0.470485980 H9 H -0.101869960 1.107161190 -0.060960440 H10 H 0.079971800 1.237286350 0.127077680 H11 H 0.464472170 1.213589580 0.601675150 H12 H 0.282187580 1.327808490 0.487200280 H13 H 0.263258710 1.149220210 -0.244741820 H14 H -0.216867040 0.970669720 -0.028930330 H15 H 0.426617500 1.107735780 -0.064462390 H16 H -0.042008460 0.933459890 0.146169350 H17 H 0.445100090 1.282052400 0.649958760 O1 O -0.227515050 1.049240230 -0.109383720 O2 O 0.125608620 1.301946880 0.255827470 O3 O 0.112229660 1.175593630 -0.262061620 #END data_TH1_02398 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,+z 3 1/4-x,1/4+y,1/4+z 4 1/4+x,1/4-y,1/4+z 5 +x,1/2+y,1/2+z 6 -x,1/2-y,1/2+z 7 1/4-x,3/4+y,3/4+z 8 1/4+x,3/4-y,3/4+z 9 1/2+x,+y,1/2+z 10 1/2-x,-y,1/2+z 11 3/4-x,1/4+y,3/4+z 12 3/4+x,1/4-y,3/4+z 13 1/2+x,1/2+y,+z 14 1/2-x,1/2-y,+z 15 3/4-x,3/4+y,1/4+z 16 3/4+x,3/4-y,1/4+z _cell_length_a 18.3591 _cell_length_b 60.9796 _cell_length_c 11.0695 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.603327690 0.682169750 0.534939070 C2 C 0.826298180 0.643626800 0.230552120 C3 C 0.580881570 0.745182580 0.361768730 C4 C 0.647756630 0.649639710 0.403796150 C5 C 0.703211700 0.640823390 0.330263280 C6 C 0.444913560 0.761475680 0.294654070 C7 C 0.652875260 0.716323250 0.451657070 C8 C 0.577209060 0.767034160 0.302452000 C9 C 0.767441810 0.652755760 0.307936330 C10 C 0.517375500 0.732891390 0.383882700 C11 C 0.748076210 0.611275540 0.207103400 C12 C 0.775642110 0.673658100 0.360065990 C13 C 0.645035020 0.687585210 0.650570050 C14 C 0.521499520 0.712189790 0.440209170 C15 C 0.721519990 0.704559290 0.495064670 C16 C 0.721574290 0.682289250 0.431853550 C17 C 0.669890300 0.688065290 0.863538110 C18 C 0.657342840 0.670134100 0.453560450 C19 C 0.625121260 0.681734030 0.766093810 C20 C 0.588682690 0.704148780 0.473348050 C21 C 0.781628360 0.706949920 0.945317470 C22 C 0.648745280 0.736525720 0.396676490 C23 C 0.752890390 0.705914270 0.724190540 C24 C 0.709260080 0.699750190 0.628975180 C25 C 0.733989310 0.700181220 0.843274910 C26 C 0.693716340 0.688349840 1.077164600 C27 C 0.503833500 0.774121880 0.270803490 C28 C 0.811113720 0.621881430 0.182058160 C29 C 0.756013090 0.700002490 1.063917510 N1 N 0.450668200 0.741453080 0.349424540 N2 N 0.695288390 0.620259730 0.278816220 N3 N 0.651424640 0.682448830 0.980828400 H1 H 0.553780610 0.672784530 0.551649490 H2 H 0.405297920 0.732630410 0.365336920 H3 H 0.598394500 0.640297100 0.420461050 H4 H 0.649283500 0.611751230 0.294907350 H5 H 0.825718040 0.682426850 0.341127310 H6 H 0.472161380 0.702835550 0.456871840 H7 H 0.770989760 0.713930990 0.478371200 H8 H 0.575762530 0.672386840 0.782708220 H9 H 0.696607340 0.746392380 0.378395150 H10 H 0.802568310 0.715246680 0.711610490 H11 H 0.605535300 0.673779310 0.995118190 H12 H 0.788294790 0.704423680 1.141934870 H13 H 0.851834700 0.614335810 0.124984530 H14 H 0.497496620 0.789892140 0.227344790 H15 H 0.735838230 0.595115170 0.171919190 H16 H 0.389988920 0.766465200 0.271813840 H17 H 0.673824130 0.683044430 1.164529050 O1 O 0.631955910 0.777998840 0.282361660 O2 O 0.837719140 0.717523280 0.929517720 O3 O 0.882688180 0.653776780 0.209977090 #END data_TH1_02399 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,+y,1/2-z 4 1/2-x,1/2-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,-y,1/2+z 8 1/2+x,1/2+y,1/2-z _cell_length_a 20.1691 _cell_length_b 10.9595 _cell_length_c 26.8373 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.920787480 0.707509810 0.163817290 C2 C 1.023356960 1.199737820 0.145082820 C3 C 0.747172730 0.736742780 0.070700940 C4 C 1.019321990 0.851692440 0.144774870 C5 C 1.042413830 0.972692800 0.140585340 C6 C 0.721382370 0.567791360 -0.004482260 C7 C 0.817631460 0.807048230 0.137573310 C8 C 0.686361500 0.752440350 0.040034820 C9 C 0.999566380 1.071745070 0.149384650 C10 C 0.791000240 0.638992740 0.062205600 C11 C 1.131545630 1.112213130 0.123356200 C12 C 0.933192950 1.048435020 0.162449970 C13 C 0.891997270 0.706785360 0.216466280 C14 C 0.848515330 0.624985110 0.091518370 C15 C 0.840584530 0.888985830 0.180269890 C16 C 0.910567950 0.930399070 0.166554310 C17 C 0.874258200 0.634416360 0.299865400 C18 C 0.954115030 0.831752120 0.157621510 C19 C 0.905082610 0.621877490 0.252988230 C20 C 0.861231580 0.708473490 0.128655270 C21 C 0.797963920 0.746322040 0.358567030 C22 C 0.761518250 0.820572200 0.108928000 C23 C 0.818377770 0.817458020 0.271208270 C24 C 0.848415090 0.805362150 0.225432790 C25 C 0.830758110 0.732156150 0.309280120 C26 C 0.857200370 0.560309440 0.383231540 C27 C 0.677230810 0.659656280 0.001739000 C28 C 1.092966140 1.211475360 0.131311930 C29 C 0.814896410 0.652081840 0.394709380 N1 N 0.776752510 0.556643690 0.024558300 N2 N 1.107701970 0.995915360 0.127722210 N3 N 0.886341690 0.550604460 0.337401970 H1 H 0.954407580 0.631436110 0.156918140 H2 H 0.808180470 0.486768340 0.018545310 H3 H 1.052793010 0.775891000 0.137904500 H4 H 1.138272370 0.924902780 0.121440110 H5 H 0.901467310 1.126658870 0.168975250 H6 H 0.882017810 0.549224270 0.084659700 H7 H 0.807014150 0.964945010 0.187154620 H8 H 0.938569870 0.546108480 0.246102900 H9 H 0.726793080 0.894810760 0.114525660 H10 H 0.784646080 0.891647200 0.279632370 H11 H 0.917484010 0.480739420 0.330583400 H12 H 0.792627360 0.657250180 0.431309550 H13 H 1.113293120 1.302334140 0.127561870 H14 H 0.633885460 0.665994940 -0.021846200 H15 H 1.183354790 1.119126520 0.113108070 H16 H 0.715434580 0.498038920 -0.032725210 H17 H 0.870370420 0.489490700 0.409588190 O1 O 0.647545740 0.837075270 0.046852450 O2 O 0.759867040 0.830882650 0.367500080 O3 O 0.986766770 1.287328930 0.152589980 #END data_TH1_02400 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 17.7992 _cell_length_b 30.7067 _cell_length_c 30.9373 _cell_angle_alpha 90.0 _cell_angle_beta 159.1071 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.080732450 0.599764600 0.435084530 C2 C -0.132111570 0.642947070 0.497871360 C3 C 0.028092250 0.726914400 0.348486890 C4 C 0.172112240 0.596150120 0.565711390 C5 C 0.115039610 0.607271860 0.577675100 C6 C 0.349431110 0.761064790 0.469996690 C7 C -0.106597100 0.668080750 0.319928450 C8 C -0.000761550 0.770958990 0.313895260 C9 C -0.070302600 0.631034260 0.486264420 C10 C 0.213055620 0.702780890 0.440434810 C11 C 0.189604960 0.605271440 0.693943400 C12 C -0.198306110 0.643594420 0.382478110 C13 C -0.116971040 0.576352590 0.312916700 C14 C 0.238718110 0.661042190 0.472481970 C15 C -0.262639950 0.643707750 0.264829960 C16 C -0.142847620 0.632770020 0.370648850 C17 C -0.319844780 0.519190670 0.171107450 C18 C 0.043689560 0.608894730 0.463113420 C19 C -0.123343540 0.536308110 0.289496980 C20 C 0.079922880 0.644186720 0.412424460 C21 C -0.714992760 0.524892910 -0.047066710 C22 C -0.131373480 0.708812500 0.288767330 C23 C -0.495246380 0.583450600 0.104873060 C24 C -0.303600690 0.600209260 0.220366460 C25 C -0.506867300 0.542613050 0.078123180 C26 C -0.519931020 0.461559590 0.030614440 C27 C 0.175644260 0.785957120 0.382488790 C28 C 0.013652010 0.628048910 0.609481100 C29 C -0.705502120 0.482390240 -0.062844220 N1 N 0.369715330 0.720681030 0.499046680 N2 N 0.240721020 0.594965290 0.679721360 N3 N -0.331767710 0.479012520 0.144510620 H1 H 0.224677930 0.581345570 0.506457290 H2 H 0.501929140 0.703355230 0.564808890 H3 H 0.315482590 0.577804860 0.636784180 H4 H 0.373273270 0.577966520 0.745018060 H5 H -0.339918400 0.661862360 0.313759110 H6 H 0.382071850 0.642683610 0.543569150 H7 H -0.406358730 0.662101970 0.193569930 H8 H 0.020067780 0.517971050 0.360608390 H9 H -0.271834180 0.728214510 0.218399790 H10 H -0.642043660 0.600668710 0.031305800 H11 H -0.197748730 0.462309550 0.211182280 H12 H -0.851784310 0.467726640 -0.151937360 H13 H -0.022461680 0.635699110 0.623380750 H14 H 0.164318110 0.817784850 0.361608870 H15 H 0.299715110 0.593928260 0.777391490 H16 H 0.482030950 0.771654830 0.521899770 H17 H -0.509761870 0.429973340 0.020632970 O1 O -0.160836230 0.792516520 0.233996600 O2 O -0.879818210 0.544819730 -0.129385020 O3 O -0.293043660 0.663662210 0.419193970 #END data_TH1_02401 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,+z 3 1/4-x,1/4+y,1/4+z 4 1/4+x,1/4-y,1/4+z 5 +x,1/2+y,1/2+z 6 -x,1/2-y,1/2+z 7 1/4-x,3/4+y,3/4+z 8 1/4+x,3/4-y,3/4+z 9 1/2+x,+y,1/2+z 10 1/2-x,-y,1/2+z 11 3/4-x,1/4+y,3/4+z 12 3/4+x,1/4-y,3/4+z 13 1/2+x,1/2+y,+z 14 1/2-x,1/2-y,+z 15 3/4-x,3/4+y,1/4+z 16 3/4+x,3/4-y,1/4+z _cell_length_a 45.1443 _cell_length_b 13.8902 _cell_length_c 17.7401 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.549164500 0.825902840 0.575890460 C2 C 0.558613150 1.054330430 0.848479060 C3 C 0.455553830 0.854562090 0.532531220 C4 C 0.574965700 0.962941700 0.649982080 C5 C 0.576573650 1.016927920 0.717166160 C6 C 0.434387090 0.910264220 0.391511500 C7 C 0.496985040 0.818549870 0.613935390 C8 C 0.422998400 0.862953680 0.521592740 C9 C 0.557124990 0.997881580 0.777356780 C10 C 0.475396400 0.874167750 0.473291160 C11 C 0.599441250 1.143221430 0.789365100 C12 C 0.535990340 0.924071020 0.769618730 C13 C 0.551935980 0.722961810 0.605370380 C14 C 0.506225470 0.865963540 0.484295260 C15 C 0.512958620 0.789274340 0.686306840 C16 C 0.534387960 0.871309470 0.704087680 C17 C 0.570840010 0.561613720 0.612398240 C18 C 0.554052250 0.891168020 0.644072000 C19 C 0.571071500 0.653610140 0.578807770 C20 C 0.516670120 0.838441790 0.553971130 C21 C 0.550924420 0.444054880 0.708045240 C22 C 0.466902310 0.826591090 0.603090990 C23 C 0.532076570 0.613180160 0.698083280 C24 C 0.532270590 0.703007630 0.665364710 C25 C 0.551368350 0.540804700 0.672180840 C26 C 0.590089960 0.400359870 0.618438800 C27 C 0.414121600 0.892471380 0.446059420 C28 C 0.581417350 1.128597120 0.849317320 C29 C 0.571937410 0.375660540 0.676068650 N1 N 0.464162650 0.901682340 0.403916700 N2 N 0.597344540 1.089624520 0.724938200 N3 N 0.589797790 0.490242350 0.587021570 H1 H 0.564340990 0.841260530 0.529603170 H2 H 0.478400930 0.915674230 0.361607820 H3 H 0.590077780 0.978217480 0.603861930 H4 H 0.611237190 1.103132480 0.681797020 H5 H 0.521340020 0.911201160 0.816971830 H6 H 0.521350780 0.881253970 0.438206070 H7 H 0.497803560 0.773945420 0.732522060 H8 H 0.586184260 0.668929170 0.532697850 H9 H 0.451047090 0.812005270 0.647536610 H10 H 0.517357460 0.594880850 0.744186240 H11 H 0.603711480 0.505289920 0.544238100 H12 H 0.572694360 0.303936520 0.699720430 H13 H 0.583626010 1.172214220 0.899507060 H14 H 0.390710800 0.899907780 0.434490220 H15 H 0.616508740 1.198029030 0.788951890 H16 H 0.428214500 0.932256720 0.335076750 H17 H 0.605841440 0.350535950 0.593953480 O1 O 0.405338300 0.846196920 0.572542210 O2 O 0.534106960 0.424491610 0.760213070 O3 O 0.541847420 1.038844690 0.901586100 #END data_TH1_02402 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 22.5286 _cell_length_b 24.8099 _cell_length_c 13.6387 _cell_angle_alpha 90.0 _cell_angle_beta 57.9494 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.171023770 1.125227470 0.246781060 C2 C -0.079878650 1.051355480 0.665112660 C3 C 0.326188960 1.030910810 0.263781420 C4 C 0.045142270 1.086755950 0.347028560 C5 C -0.014910860 1.069113760 0.450551980 C6 C 0.425492650 0.970121540 0.075664840 C7 C 0.227062980 1.091360340 0.347273110 C8 C 0.378131850 0.999366120 0.275749560 C9 C -0.016840360 1.069856720 0.555397830 C10 C 0.326786370 1.030317290 0.160068410 C11 C -0.131958530 1.033379650 0.549563950 C12 C 0.042093800 1.088477840 0.555609010 C13 C 0.181296540 1.181731010 0.279898610 C14 C 0.277286720 1.060391040 0.149678210 C15 C 0.168791280 1.127001000 0.439422380 C16 C 0.100751870 1.105709890 0.454652880 C17 C 0.199738550 1.277463430 0.260916000 C18 C 0.102003290 1.104758780 0.349953240 C19 C 0.190967430 1.228305880 0.218197060 C20 C 0.228242140 1.090415360 0.242635470 C21 C 0.207835470 1.330610720 0.410925400 C22 C 0.275417880 1.061984730 0.357255320 C23 C 0.188655380 1.230741100 0.426124500 C24 C 0.180089650 1.182726020 0.384559320 C25 C 0.198642690 1.279012070 0.365024760 C26 C 0.218240920 1.373313130 0.240172630 C27 C 0.427797820 0.968938330 0.172876600 C28 C -0.137226240 1.033053350 0.653213710 C29 C 0.217728020 1.377595200 0.339621570 N1 N 0.376812100 0.999697800 0.068230260 N2 N -0.072981100 1.050755090 0.450607320 N3 N 0.209583980 1.325030670 0.200968870 H1 H 0.171960640 1.124481620 0.166025840 H2 H 0.377143600 0.999332660 -0.005898460 H3 H 0.046098180 1.086018130 0.266570880 H4 H -0.071484000 1.050255680 0.375487780 H5 H 0.038956080 1.088539460 0.637717860 H6 H 0.278199800 1.059660180 0.069256800 H7 H 0.167857580 1.127741530 0.520054130 H8 H 0.191902580 1.227548430 0.137757690 H9 H 0.276356290 1.061591790 0.435898740 H10 H 0.188078400 1.233286770 0.505971140 H11 H 0.210350750 1.323828450 0.126494340 H12 H 0.224725670 1.416380330 0.368341530 H13 H -0.184601660 1.019058090 0.729970180 H14 H 0.466958710 0.945134280 0.176066390 H15 H -0.174004820 1.019945330 0.539038770 H16 H 0.461943050 0.947786930 -0.001591790 H17 H 0.225516670 1.407759390 0.186073040 O1 O 0.378460410 0.999347380 0.365461010 O2 O 0.207063030 1.332796110 0.501508680 O3 O -0.082574510 1.051675420 0.757395330 #END data_TH1_02403 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 +x,-y,1/2+z 3 1/2+x,1/2+y,+z 4 1/2+x,1/2-y,1/2+z _cell_length_a 25.3711 _cell_length_b 10.7747 _cell_length_c 44.313 _cell_angle_alpha 90.0 _cell_angle_beta 159.3195 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.262009690 0.638377950 0.643908620 C2 C -0.186604700 0.461828510 0.487616510 C3 C -0.022994050 0.773821120 0.420032740 C4 C 0.154394740 0.634985100 0.640502690 C5 C 0.043372040 0.590097180 0.600766450 C6 C 0.011769780 1.011551910 0.414856830 C7 C 0.056100280 0.615687370 0.497568260 C8 C -0.125223480 0.814371880 0.340746010 C9 C -0.068951520 0.509767510 0.530039100 C10 C 0.089147250 0.853128110 0.491185360 C11 C -0.062972930 0.582498170 0.593597930 C12 C -0.069071150 0.474719140 0.499383270 C13 C 0.324837040 0.518055140 0.664480650 C14 C 0.185480300 0.813696470 0.566048080 C15 C 0.055619680 0.490015610 0.513270430 C16 C 0.039193970 0.518442130 0.538083100 C17 C 0.512924270 0.370859310 0.750759320 C18 C 0.151367470 0.599052550 0.609065350 C19 C 0.473399870 0.486034680 0.742406430 C20 C 0.168259580 0.696245210 0.568571350 C21 C 0.442752400 0.167989500 0.688652650 C22 C -0.037816330 0.654329350 0.424555980 C23 C 0.251544790 0.325020860 0.601801890 C24 C 0.212761800 0.437397760 0.593529880 C25 C 0.402418470 0.289684490 0.680611670 C26 C 0.703122840 0.224793430 0.838322380 C27 C -0.098256940 0.939950960 0.344250880 C28 C -0.174019760 0.505072600 0.525417780 C29 C 0.602464610 0.142523000 0.773458530 N1 N 0.103460080 0.970669570 0.486543530 N2 N 0.043181820 0.624450390 0.630779890 N3 N 0.661309390 0.335840050 0.828234880 H1 H 0.348523320 0.700575400 0.698669140 H2 H 0.183778790 1.027261110 0.537531220 H3 H 0.240586280 0.696943100 0.695048140 H4 H 0.123652980 0.681942380 0.681391940 H5 H -0.157050810 0.412783330 0.444830250 H6 H 0.271670140 0.875618090 0.620609280 H7 H -0.030770470 0.427920170 0.458588390 H8 H 0.559546960 0.548013050 0.796937820 H9 H -0.125234350 0.595517630 0.368703500 H10 H 0.169163850 0.260472040 0.549036790 H11 H 0.740194530 0.394067940 0.878342340 H12 H 0.639064100 0.055411230 0.783455990 H13 H -0.256368420 0.473501710 0.497417780 H14 H -0.168981460 0.974966370 0.288514550 H15 H -0.051802030 0.615590600 0.622552420 H16 H 0.033479120 1.105048680 0.418648890 H17 H 0.822198500 0.207499230 0.901747700 O1 O -0.223710670 0.746610080 0.278027180 O2 O 0.348055990 0.095945500 0.628242070 O3 O -0.285505900 0.391746420 0.425863240 #END data_TH1_02404 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 -x,-y,-z 4 +x,-y,1/2+z _cell_length_a 23.399 _cell_length_b 11.7936 _cell_length_c 11.9903 _cell_angle_alpha 90.0 _cell_angle_beta 108.3503 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.165495590 0.179524980 0.009972720 C2 C 0.401577370 0.050384810 -0.008058870 C3 C 0.212944140 0.292668340 0.369775930 C4 C 0.247307010 0.192369770 -0.093170050 C5 C 0.304951020 0.159062630 -0.094567270 C6 C 0.175313670 0.502604290 0.427592570 C7 C 0.214876840 0.155191970 0.221690600 C8 C 0.230962130 0.326181870 0.495651140 C9 C 0.340721790 0.086095000 -0.007485930 C10 C 0.177670970 0.364836360 0.281231310 C11 C 0.382985130 0.166957980 -0.185465700 C12 C 0.318170220 0.046690800 0.081261480 C13 C 0.135326300 0.065123480 0.012603420 C14 C 0.160839770 0.332180800 0.162148160 C15 C 0.230720530 0.044591600 0.171951590 C16 C 0.261921260 0.079113010 0.082767490 C17 C 0.058271350 -0.077233880 -0.046327400 C18 C 0.226456660 0.152422080 -0.005210640 C19 C 0.079718540 0.031830720 -0.060400820 C20 C 0.179440820 0.228460450 0.133635110 C21 C 0.070940280 -0.266320740 0.056612130 C22 C 0.231259350 0.187203440 0.337872100 C23 C 0.149735660 -0.114654900 0.114195290 C24 C 0.170739370 -0.008236000 0.100591400 C25 C 0.093086350 -0.151113230 0.040943520 C26 C -0.019480410 -0.218576930 -0.106772980 C27 C 0.209142700 0.437261920 0.516956390 C28 C 0.419637130 0.097059720 -0.104428120 C29 C 0.011712080 -0.293698500 -0.024661520 N1 N 0.159716300 0.468574580 0.312896900 N2 N 0.327269850 0.197724820 -0.181776780 N3 N 0.002537210 -0.113341350 -0.118277350 H1 H 0.138154840 0.236092700 -0.057925180 H2 H 0.134478500 0.520078090 0.249396590 H3 H 0.220059640 0.248716960 -0.160782560 H4 H 0.301599290 0.249933300 -0.243993570 H5 H 0.346812570 -0.009359410 0.147018660 H6 H 0.133606840 0.388498970 0.094486780 H7 H 0.258022150 -0.011883240 0.239751980 H8 H 0.052494660 0.088199980 -0.128018390 H9 H 0.258377470 0.133594960 0.408105580 H10 H 0.175436270 -0.173521760 0.180529260 H11 H -0.022298440 -0.060338450 -0.180663240 H12 H -0.006933070 -0.376334540 -0.017751040 H13 H 0.463480720 0.074285410 -0.109735230 H14 H 0.220740210 0.466574640 0.606808560 H15 H 0.395619040 0.202442480 -0.257673790 H16 H 0.158699440 0.585340700 0.441705690 H17 H -0.063532720 -0.237398280 -0.167901220 O1 O 0.261712950 0.264465970 0.574136010 O2 O 0.100611640 -0.331965430 0.132207870 O3 O 0.433458110 -0.013144990 0.067103460 #END data_TH1_02405 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,+z 3 1/4-x,1/4+y,1/4+z 4 1/4+x,1/4-y,1/4+z 5 +x,1/2+y,1/2+z 6 -x,1/2-y,1/2+z 7 1/4-x,3/4+y,3/4+z 8 1/4+x,3/4-y,3/4+z 9 1/2+x,+y,1/2+z 10 1/2-x,-y,1/2+z 11 3/4-x,1/4+y,3/4+z 12 3/4+x,1/4-y,3/4+z 13 1/2+x,1/2+y,+z 14 1/2-x,1/2-y,+z 15 3/4-x,3/4+y,1/4+z 16 3/4+x,3/4-y,1/4+z _cell_length_a 23.3992 _cell_length_b 58.8159 _cell_length_c 10.9734 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.517274090 0.313949940 0.367524840 C2 C 0.308331560 0.356227280 0.539162590 C3 C 0.534933280 0.347683330 0.020494680 C4 C 0.462599310 0.335224730 0.538136970 C5 C 0.411035980 0.345343730 0.576599630 C6 C 0.637053330 0.368497110 -0.047807520 C7 C 0.480591910 0.326503370 0.169271480 C8 C 0.537978540 0.358993990 -0.100524860 C9 C 0.362936750 0.345607760 0.499592840 C10 C 0.582364590 0.347412000 0.099361280 C11 C 0.357548750 0.365137610 0.730761840 C12 C 0.366966550 0.335618460 0.383382700 C13 C 0.497480170 0.290091710 0.332221170 C14 C 0.578998270 0.336632850 0.213906130 C15 C 0.428990220 0.314215160 0.223448270 C16 C 0.417257990 0.325735430 0.345687900 C17 C 0.498304330 0.249270560 0.328366740 C18 C 0.465242460 0.325584510 0.423918040 C19 C 0.521885670 0.269954120 0.369496970 C20 C 0.528540070 0.326352880 0.247601700 C21 C 0.425307180 0.227457850 0.206431290 C22 C 0.483956610 0.337031320 0.057505860 C23 C 0.426553540 0.270018860 0.213892620 C24 C 0.449513560 0.290222420 0.253939360 C25 C 0.450544640 0.249162920 0.250395630 C26 C 0.499925950 0.208389670 0.325774400 C27 C 0.593064310 0.369371970 -0.127895160 C28 C 0.309762880 0.365967850 0.661250310 C29 C 0.454073940 0.207094620 0.250762840 N1 N 0.632472880 0.357909630 0.062689380 N2 N 0.406946160 0.355192250 0.690900450 N3 N 0.521826600 0.228719810 0.364127510 H1 H 0.554283030 0.313839710 0.427919230 H2 H 0.666358600 0.357694540 0.119264870 H3 H 0.499473660 0.335111850 0.598264160 H4 H 0.441416470 0.354985050 0.745847520 H5 H 0.329184910 0.336103590 0.326277500 H6 H 0.615850980 0.336518860 0.274093690 H7 H 0.392038470 0.314326900 0.163141860 H8 H 0.558751520 0.269850330 0.429648280 H9 H 0.448218040 0.337537680 -0.005290540 H10 H 0.389813100 0.269358470 0.153825650 H11 H 0.555999490 0.228836920 0.419920600 H12 H 0.437750280 0.190748590 0.222009120 H13 H 0.271333670 0.373959500 0.695376400 H14 H 0.598023340 0.377880490 -0.214628110 H15 H 0.359421330 0.372277080 0.821664160 H16 H 0.678283220 0.376106580 -0.066536860 H17 H 0.521850340 0.193450940 0.359639010 O1 O 0.497090900 0.359419670 -0.170566830 O2 O 0.383685700 0.227006950 0.138387860 O3 O 0.265927890 0.356636630 0.473343770 #END data_TH1_02406 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 -x,-y,-z 4 +x,-y,1/2+z _cell_length_a 20.8407 _cell_length_b 10.8596 _cell_length_c 16.3502 _cell_angle_alpha 90.0 _cell_angle_beta 58.1268 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.770232490 0.271814980 0.595235010 C2 C 0.710855200 0.099339490 0.305714230 C3 C 0.652886120 0.619815930 0.666988980 C4 C 0.723141030 0.098981800 0.530413860 C5 C 0.709458690 0.060374290 0.458628780 C6 C 0.549314230 0.685531410 0.857498240 C7 C 0.741342180 0.471939780 0.552599250 C8 C 0.614522350 0.741262090 0.686438380 C9 C 0.725046550 0.139044000 0.381837570 C10 C 0.637576050 0.539279860 0.742673770 C11 C 0.666536320 -0.095758890 0.394126100 C12 C 0.754538550 0.257068410 0.377594330 C13 C 0.853312620 0.309478330 0.535265790 C14 C 0.674295200 0.424345120 0.723394700 C15 C 0.799520800 0.418987120 0.454053710 C16 C 0.767925370 0.294907310 0.447594250 C17 C 0.983618720 0.316147300 0.488260730 C18 C 0.752027410 0.214995930 0.524322460 C19 C 0.909401970 0.272744420 0.550541390 C20 C 0.725456630 0.391927930 0.629268370 C21 C 1.078316370 0.442177080 0.345443040 C22 C 0.705452380 0.584083660 0.571552330 C23 C 0.941737700 0.431706900 0.397826250 C24 C 0.869268480 0.389442980 0.458542950 C25 C 1.000266440 0.395810500 0.411587330 C26 C 1.113843410 0.321530540 0.442463350 C27 C 0.561456600 0.767196820 0.788108960 C28 C 0.680267770 -0.024706630 0.318443510 C29 C 1.133638450 0.398249650 0.367441770 N1 N 0.585816010 0.574695810 0.836519450 N2 N 0.680421430 -0.055710280 0.462625770 N3 N 1.041331090 0.280988570 0.501631840 H1 H 0.757951610 0.210122870 0.654419920 H2 H 0.574948280 0.516926660 0.890562600 H3 H 0.710914140 0.037562310 0.589380350 H4 H 0.669305840 -0.111845380 0.517639090 H5 H 0.765924190 0.315425750 0.317573180 H6 H 0.662080170 0.362865140 0.782324290 H7 H 0.811777270 0.480589170 0.394962300 H8 H 0.897149250 0.211300100 0.609504700 H9 H 0.715991840 0.648152320 0.514914290 H10 H 0.956391950 0.493115930 0.338159520 H11 H 1.029291060 0.223981990 0.556540460 H12 H 1.191501720 0.428718100 0.321928360 H13 H 0.668678940 -0.059028080 0.265426340 H14 H 0.531685930 0.854157100 0.807016780 H15 H 0.643836420 -0.188126440 0.404775320 H16 H 0.510117950 0.703178890 0.933391710 H17 H 1.154148290 0.287933420 0.459917290 O1 O 0.627088050 0.812751420 0.621441450 O2 O 1.093966390 0.511720480 0.278201630 O3 O 0.724050670 0.166590790 0.238206210 #END data_TH1_02407 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,-z 3 -x,-y,-z 4 +x,1/2-y,+z _cell_length_a 11.0508 _cell_length_b 40.2083 _cell_length_c 12.4581 _cell_angle_alpha 90.0 _cell_angle_beta 40.9042 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.436650990 0.096250690 0.811331840 C2 C 0.830021100 0.105354470 0.143081570 C3 C 0.820183490 0.148024040 0.759999280 C4 C 0.436165310 0.111584170 0.609744460 C5 C 0.536451070 0.113432380 0.445654190 C6 C 0.704618450 0.199446200 0.971697490 C7 C 0.746347380 0.106282010 0.676835540 C8 C 0.959948640 0.164769840 0.735114750 C9 C 0.722867810 0.103519680 0.316599220 C10 C 0.633391180 0.157764950 0.887330300 C11 C 0.546498160 0.127142040 0.251108900 C12 C 0.808166600 0.091709150 0.353495250 C13 C 0.463637520 0.059850970 0.824690050 C14 C 0.502031940 0.141707270 0.909806540 C15 C 0.781065910 0.077778400 0.575031180 C16 C 0.710505760 0.089889340 0.513573450 C17 C 0.374770360 0.004971290 0.940110510 C18 C 0.523372030 0.099920870 0.642026430 C19 C 0.326321840 0.037896820 0.945664030 C20 C 0.559196080 0.116305350 0.805192550 C21 C 0.613317380 -0.040017030 0.805834230 C22 C 0.874361790 0.121981970 0.655087890 C23 C 0.697765420 0.017650790 0.691112850 C24 C 0.650737840 0.049796490 0.696339750 C25 C 0.560561280 -0.005360540 0.812973460 C26 C 0.282703970 -0.049818670 1.057824090 C27 C 0.886211670 0.191299150 0.851788560 C28 C 0.725945850 0.118014170 0.121408500 C29 C 0.458576230 -0.061345050 0.939070590 N1 N 0.580488340 0.183401850 0.990375650 N2 N 0.452890580 0.125052100 0.408965380 N3 N 0.240048510 -0.017728340 1.059873530 H1 H 0.292276160 0.103995660 0.910387250 H2 H 0.446760820 0.190330720 1.081404950 H3 H 0.292356480 0.119297180 0.708447480 H4 H 0.319495640 0.132133330 0.501499500 H5 H 0.951818660 0.084275270 0.251396150 H6 H 0.358208830 0.149413510 1.008456220 H7 H 0.925226740 0.070047700 0.476124080 H8 H 0.182528160 0.045620030 1.044319720 H9 H 1.019162410 0.115072110 0.558265210 H10 H 0.839490210 0.008923860 0.594911020 H11 H 0.107197770 -0.010281640 1.150731020 H12 H 0.487881520 -0.086872440 0.940851660 H13 H 0.796208790 0.119963050 -0.002064000 H14 H 0.981009310 0.204465720 0.840187850 H15 H 0.466934890 0.136596290 0.237421520 H16 H 0.647314010 0.219077540 1.059485360 H17 H 0.165984420 -0.065290150 1.157758020 O1 O 1.123461170 0.156645200 0.624791750 O2 O 0.774528700 -0.049502280 0.696027000 O3 O 0.992679980 0.096840210 0.028844890 #END data_TH1_02408 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,-z _cell_length_a 17.2623 _cell_length_b 13.3476 _cell_length_c 18.8406 _cell_angle_alpha 90.0 _cell_angle_beta 56.8628 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.484530010 1.135735420 0.758897500 C2 C 0.365968960 1.342371630 0.563235110 C3 C 0.318322270 1.290412640 0.997565410 C4 C 0.422350480 1.127394270 0.661254510 C5 C 0.394048530 1.180322400 0.614410670 C6 C 0.210712280 1.186079840 1.149495480 C7 C 0.425078680 1.288002530 0.845486060 C8 C 0.262747850 1.348605710 1.077474670 C9 C 0.395644350 1.285744460 0.612416210 C10 C 0.317023620 1.184972870 0.998065690 C11 C 0.336311820 1.178492000 0.523622720 C12 C 0.425921140 1.337816260 0.657901330 C13 C 0.581276720 1.178323690 0.722875660 C14 C 0.370008590 1.130554010 0.921910430 C15 C 0.488125630 1.330590550 0.756251330 C16 C 0.453565480 1.286283620 0.703658190 C17 C 0.744972050 1.174667490 0.662475770 C18 C 0.451632150 1.180414260 0.705125110 C19 C 0.660763280 1.123552940 0.693904430 C20 C 0.423158070 1.182132800 0.846873590 C21 C 0.836318320 1.334790990 0.627673380 C22 C 0.373323190 1.340991510 0.919876950 C23 C 0.665535340 1.333953090 0.690717350 C24 C 0.583284050 1.284192290 0.721418130 C25 C 0.747924760 1.280067020 0.660670900 C26 C 0.908862390 1.169264800 0.602030750 C27 C 0.208863200 1.287445490 1.153430020 C28 C 0.336164760 1.279754750 0.519056940 C29 C 0.916477020 1.270402230 0.598535370 N1 N 0.262827810 1.135405750 1.074616630 N2 N 0.364198190 1.129283130 0.569602580 N3 N 0.826160860 1.121837860 0.632872760 H1 H 0.483018580 1.054053050 0.760009800 H2 H 0.262003700 1.059958320 1.074826520 H3 H 0.420853060 1.046032660 0.662381590 H4 H 0.363108030 1.053851640 0.571122810 H5 H 0.426324480 1.418945110 0.655089170 H6 H 0.368524420 1.049191680 0.922987670 H7 H 0.489627510 1.412149570 0.755145990 H8 H 0.659232800 1.042191860 0.695026440 H9 H 0.372821830 1.422175540 0.921634620 H10 H 0.670122540 1.415014600 0.688479880 H11 H 0.823887160 1.046425340 0.634224370 H12 H 0.982902580 1.305705940 0.573788850 H13 H 0.313692190 1.316490530 0.482137570 H14 H 0.166912170 1.325358470 1.213659210 H15 H 0.314428700 1.130742180 0.491234290 H16 H 0.171155620 1.139398420 1.205232360 H17 H 0.967624770 1.120215640 0.580681640 O1 O 0.262934040 1.440558950 1.078356800 O2 O 0.840320080 1.426652410 0.625595560 O3 O 0.366828840 1.434283800 0.560725310 #END data_TH1_02409 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,1/2+z 3 1/2-x,1/2+y,1/2+z 4 1/2+x,1/2-y,+z _cell_length_a 13.6633 _cell_length_b 10.9466 _cell_length_c 17.9794 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.355559140 0.155995730 0.403555940 C2 C 0.227550800 0.459411850 0.157677040 C3 C 0.124694140 -0.112818380 0.403589530 C4 C 0.394896180 0.263995270 0.278925760 C5 C 0.361047780 0.337981350 0.220109250 C6 C 0.165649330 -0.362280420 0.403610020 C7 C 0.182705070 0.095612300 0.403561240 C8 C 0.041462820 -0.200343650 0.403617170 C9 C 0.264067690 0.381320280 0.219400290 C10 C 0.222214460 -0.154240660 0.403581270 C11 C 0.392133470 0.440692080 0.104252370 C12 C 0.201120690 0.349782120 0.278298670 C13 C 0.331594050 0.234657460 0.471334030 C14 C 0.300572030 -0.070423120 0.403566450 C15 C 0.175970360 0.234912850 0.403558360 C16 C 0.234028530 0.277577060 0.335748130 C17 C 0.361038430 0.337935990 0.587025030 C18 C 0.331593920 0.234666580 0.335785670 C19 C 0.394891000 0.263970770 0.528200220 C20 C 0.280298560 0.052803350 0.403557740 C21 C 0.227534060 0.459330890 0.649471650 C22 C 0.106319720 0.013671940 0.403578960 C23 C 0.201117250 0.349754540 0.528830360 C24 C 0.234028500 0.277569030 0.471373340 C25 C 0.264057640 0.381269800 0.587737280 C26 C 0.392123490 0.440633720 0.702886620 C27 C 0.070277740 -0.328536830 0.403621290 C28 C 0.299837650 0.485340670 0.100194260 C29 C 0.299825160 0.485272050 0.706948820 N1 N 0.240068490 -0.278774610 0.403589160 N2 N 0.422818410 0.369144820 0.162062270 N3 N 0.422808350 0.369089320 0.645075000 H1 H 0.430840740 0.122909500 0.403552990 H2 H 0.309903510 -0.308210260 0.403584340 H3 H 0.469875820 0.231016450 0.278943330 H4 H 0.492179080 0.338027530 0.162681220 H5 H 0.126901530 0.384586860 0.276111000 H6 H 0.375569920 -0.103337490 0.403563300 H7 H 0.100800390 0.267941200 0.403557940 H8 H 0.469870850 0.230992620 0.528182870 H9 H 0.030447490 0.042615890 0.403588860 H10 H 0.126897360 0.384556750 0.531018290 H11 H 0.492171400 0.337980290 0.644452140 H12 H 0.277755960 0.541630940 0.753423760 H13 H 0.277770080 0.541706740 0.053722010 H14 H 0.013056220 -0.396806090 0.403632080 H15 H 0.446836890 0.458986330 0.062094360 H16 H 0.188463250 -0.457045790 0.403613550 H17 H 0.446826790 0.458925730 0.745044940 O1 O -0.044068120 -0.166038260 0.403604890 O2 O 0.143229730 0.497984250 0.651116530 O3 O 0.143247000 0.498067710 0.156035740 #END data_TH1_02410 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,-y,1/2-z 3 -x,1/2+y,1/2-z 4 1/2-x,1/2-y,+z 5 -x,-y,-z 6 1/2-x,+y,1/2+z 7 +x,1/2-y,1/2+z 8 1/2+x,1/2+y,-z _cell_length_a 21.7946 _cell_length_b 28.026 _cell_length_c 13.5575 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.858510900 0.014061370 0.147365020 C2 C 0.734288770 0.166763590 0.355841980 C3 C 0.777469180 -0.107617370 0.292282540 C4 C 0.795108450 0.092171930 0.141695730 C5 C 0.765404230 0.128673810 0.195010150 C6 C 0.726028200 -0.182423740 0.184939660 C7 C 0.829033110 -0.031338930 0.294572810 C8 C 0.750343310 -0.148444630 0.347106840 C9 C 0.765454250 0.128460790 0.298825870 C10 C 0.777370500 -0.106487870 0.188492590 C11 C 0.706466890 0.201217640 0.195570550 C12 C 0.795605680 0.091248350 0.348895110 C13 C 0.923193280 0.015764090 0.190631630 C14 C 0.803230200 -0.067594900 0.137267860 C15 C 0.859267320 0.012840120 0.339223980 C16 C 0.824618760 0.055591790 0.296982480 C17 C 1.033287840 0.019124080 0.189305750 C18 C 0.824227990 0.056231650 0.192740260 C19 C 0.977104170 0.017748480 0.137820920 C20 C 0.828637480 -0.030649700 0.190332500 C21 C 1.093341010 0.019921710 0.348194600 C22 C 0.803775160 -0.069329370 0.344444340 C23 C 0.978518790 0.016448850 0.344998270 C24 C 0.923640410 0.015101620 0.294873100 C25 C 1.034374320 0.018485020 0.293098660 C26 C 1.143531110 0.022489760 0.186262990 C27 C 0.724627980 -0.185723970 0.284583900 C28 C 0.704798170 0.203128720 0.295359300 C29 C 1.147788730 0.021973020 0.285925120 N1 N 0.751447540 -0.144218220 0.137361420 N2 N 0.735681810 0.165334890 0.145939490 N3 N 1.088328450 0.021123880 0.138429190 H1 H 0.858191290 0.014572260 0.066938530 H2 H 0.751427990 -0.143336020 0.063099050 H3 H 0.794799490 0.092666430 0.061584570 H4 H 0.735700930 0.165414580 0.071654930 H5 H 0.794805590 0.092107510 0.428820960 H6 H 0.802922090 -0.067070580 0.057157420 H7 H 0.859582030 0.012328150 0.419528850 H8 H 0.976769860 0.018253640 0.057710310 H9 H 0.803127050 -0.071274120 0.424292420 H10 H 0.980912820 0.016000850 0.424856150 H11 H 1.087442920 0.021577320 0.064163950 H12 H 1.192152290 0.023084170 0.321599030 H13 H 0.681300380 0.231989520 0.332477730 H14 H 0.704179240 -0.216416160 0.320051660 H15 H 0.684835710 0.227905800 0.149414430 H16 H 0.707159720 -0.209756310 0.137286720 H17 H 1.183460920 0.024006610 0.138796340 O1 O 0.749967100 -0.150086070 0.437580780 O2 O 1.095252340 0.019379070 0.438674960 O3 O 0.733801370 0.167202850 0.446373590 #END data_TH1_02411 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 13.8584 _cell_length_b 21.5226 _cell_length_c 19.8051 _cell_angle_alpha 90.0 _cell_angle_beta 105.8025 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.335549850 0.514404220 0.091499260 C2 C -0.042650770 0.647000840 0.007427960 C3 C 0.336698720 0.462444870 0.302084620 C4 C 0.163149100 0.531152620 0.001236310 C5 C 0.072083730 0.564428370 -0.017395250 C6 C 0.371727390 0.340253460 0.349023360 C7 C 0.319696010 0.537803300 0.209200860 C8 C 0.336021510 0.447866520 0.375346490 C9 C 0.053100830 0.611593400 0.026528370 C10 C 0.354577880 0.415858010 0.257091560 C11 C -0.089184890 0.582610060 -0.098770780 C12 C 0.126359450 0.625159580 0.089461980 C13 C 0.412690140 0.566804080 0.103110700 C14 C 0.355062370 0.430211330 0.187720900 C15 C 0.302295330 0.601360050 0.173604880 C16 C 0.215280440 0.592728990 0.107732580 C17 C 0.557398630 0.622149250 0.090788710 C18 C 0.233402470 0.545478120 0.063148940 C19 C 0.492860710 0.570369370 0.074731620 C20 C 0.337755440 0.490582720 0.164559990 C21 C 0.607841590 0.724359210 0.152440230 C22 C 0.319255590 0.523708960 0.276892420 C23 C 0.457734540 0.664572300 0.163327780 C24 C 0.394669640 0.614067570 0.147716770 C25 C 0.540296050 0.669535880 0.135133150 C26 C 0.702619960 0.676788860 0.077727160 C27 C 0.355047870 0.382822100 0.394945220 C28 C -0.112129100 0.628469530 -0.058931420 C29 C 0.690417160 0.723922340 0.119964730 N1 N 0.371716460 0.355609530 0.282030810 N2 N -0.000160970 0.551171440 -0.079287140 N3 N 0.638713690 0.627157200 0.063125140 H1 H 0.349487810 0.477950780 0.057082370 H2 H 0.384494390 0.322348960 0.249746850 H3 H 0.177061290 0.494837420 -0.033029310 H4 H 0.013578040 0.517402810 -0.110634220 H5 H 0.109461890 0.661720350 0.122127440 H6 H 0.368941930 0.393916080 0.153420260 H7 H 0.288374610 0.637755020 0.207972250 H8 H 0.506726640 0.534048920 0.040455410 H9 H 0.305738840 0.558502780 0.312830000 H10 H 0.446624690 0.701820720 0.197284310 H11 H 0.650809520 0.593196120 0.031408250 H12 H 0.742274480 0.762557040 0.130519350 H13 H -0.183211430 0.652480660 -0.075780340 H14 H 0.355530330 0.369217920 0.447606710 H15 H -0.139830170 0.568210550 -0.148216260 H16 H 0.385994470 0.291731680 0.362631440 H17 H 0.763498120 0.675656500 0.053138560 O1 O 0.320554430 0.487827560 0.415376460 O2 O 0.594214670 0.766148360 0.191011720 O3 O -0.060624480 0.688273820 0.045029660 #END data_TH1_02412 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,1/2+y,1/2-z 4 1/2-x,-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,1/2-y,1/2+z 8 1/2+x,+y,1/2-z _cell_length_a 29.2314 _cell_length_b 24.4142 _cell_length_c 10.5727 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.292453660 0.782032430 0.467347170 C2 C 0.138651600 0.797889160 0.122780870 C3 C 0.292794110 0.946394390 0.617099910 C4 C 0.215376810 0.743313190 0.386105990 C5 C 0.178558700 0.748556240 0.300801320 C6 C 0.294574230 0.966023410 0.876781190 C7 C 0.291831460 0.881963440 0.443755690 C8 C 0.292868770 1.004108890 0.662045130 C9 C 0.177297770 0.791942190 0.213204860 C10 C 0.293605360 0.902409540 0.703129710 C11 C 0.106861860 0.715037720 0.220457130 C12 C 0.213347790 0.830138380 0.211832130 C13 C 0.333512320 0.781870990 0.377957140 C14 C 0.293533250 0.847841950 0.659450500 C15 C 0.290935680 0.862600040 0.306380130 C16 C 0.249308890 0.825087210 0.295022180 C17 C 0.404191380 0.750046940 0.288505170 C18 C 0.250157700 0.781323400 0.382505340 C19 C 0.368666640 0.744324280 0.377746710 C20 C 0.292654550 0.838168170 0.531155720 C21 C 0.441077870 0.799892730 0.106317140 C22 C 0.291905190 0.935195780 0.486559320 C23 C 0.367410760 0.831154140 0.203434370 C24 C 0.332710780 0.825635010 0.290470280 C25 C 0.403804450 0.793439820 0.200865500 C26 C 0.474988380 0.717464530 0.200382960 C27 C 0.293824380 1.010149970 0.799164650 C28 C 0.103560350 0.755755720 0.133927280 C29 C 0.476680450 0.758218260 0.113588810 N1 N 0.294477620 0.913557950 0.831539650 N2 N 0.143027780 0.711037630 0.301949960 N3 N 0.440053570 0.712998140 0.285760120 H1 H 0.293088810 0.748260230 0.534827690 H2 H 0.295057850 0.882022780 0.892927350 H3 H 0.216022200 0.709680670 0.453339530 H4 H 0.143999160 0.680028090 0.364712290 H5 H 0.211361110 0.863066330 0.143272330 H6 H 0.294165590 0.814189260 0.726631290 H7 H 0.290299440 0.896323610 0.239008270 H8 H 0.369290540 0.710691420 0.444980880 H9 H 0.291296320 0.969955700 0.422789530 H10 H 0.368114830 0.864100530 0.134729550 H11 H 0.440261270 0.681981010 0.348557350 H12 H 0.504786730 0.760645370 0.047296380 H13 H 0.074509320 0.757806320 0.070753520 H14 H 0.293920350 1.051157800 0.837863400 H15 H 0.081140020 0.683376400 0.230125910 H16 H 0.295289670 0.969701380 0.978860810 H17 H 0.501116330 0.686143370 0.207219190 O1 O 0.292157700 1.043018430 0.588542770 O2 O 0.441366240 0.837456300 0.029150800 O3 O 0.136919120 0.835438800 0.045722840 #END data_TH1_02413 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,+y,1/2-z 4 1/2-x,1/2-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,-y,1/2+z 8 1/2+x,1/2+y,1/2-z _cell_length_a 20.087 _cell_length_b 15.7131 _cell_length_c 24.5369 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.321443410 0.935848590 0.142929850 C2 C 0.065574620 0.786153710 0.195838220 C3 C 0.417926330 0.718670620 0.069937040 C4 C 0.192736690 0.942637390 0.138403550 C5 C 0.131503160 0.904267810 0.152025780 C6 C 0.479997260 0.729860970 -0.031417400 C7 C 0.356132870 0.786201090 0.142469330 C8 C 0.450221210 0.641242090 0.047238120 C9 C 0.129846850 0.827208210 0.181238890 C10 C 0.418463150 0.796150110 0.041154780 C11 C 0.011830120 0.906221600 0.149430290 C12 C 0.190248850 0.788818220 0.196722160 C13 C 0.355110290 0.942655820 0.198585610 C14 C 0.387690310 0.869178370 0.063073490 C15 C 0.319742790 0.793404940 0.196943690 C16 C 0.250059360 0.826173390 0.183460430 C17 C 0.413263600 1.010068130 0.272397230 C18 C 0.251022980 0.903566710 0.154114750 C19 C 0.384156700 1.014517340 0.220183530 C20 C 0.357034910 0.863615350 0.113145540 C21 C 0.443237320 0.927957520 0.357170590 C22 C 0.386195630 0.714990480 0.121013930 C23 C 0.382634890 0.861061890 0.278913230 C24 C 0.354205420 0.865284630 0.227956940 C25 C 0.412700050 0.933417330 0.302074780 C26 C 0.471526110 1.078843860 0.345825300 C27 C 0.481277330 0.653466950 -0.005871120 C28 C 0.006749160 0.832221520 0.177431360 C29 C 0.472683570 1.007182500 0.376487090 N1 N 0.449726570 0.799575720 -0.009101840 N2 N 0.071981330 0.941888220 0.136832660 N3 N 0.442893090 1.081167410 0.295292550 H1 H 0.322156150 0.995558360 0.120285280 H2 H 0.450051310 0.855080570 -0.029625300 H3 H 0.193469080 1.002111240 0.115846810 H4 H 0.073284110 0.997022810 0.115929430 H5 H 0.187281820 0.729520520 0.219169140 H6 H 0.388387630 0.928667390 0.040532340 H7 H 0.319030860 0.733781920 0.219550190 H8 H 0.384862060 1.073981350 0.197615550 H9 H 0.386655350 0.654409180 0.142145060 H10 H 0.383028540 0.803025200 0.302795000 H11 H 0.443239840 1.135946590 0.273984730 H12 H 0.495730130 1.007374320 0.416323630 H13 H -0.041578680 0.805610970 0.186773820 H14 H 0.505630590 0.599487480 -0.024593680 H15 H -0.031301880 0.941348600 0.135430560 H16 H 0.502792740 0.740159300 -0.070876890 H17 H 0.493139560 1.138285950 0.359489520 O1 O 0.450274750 0.573096190 0.071696660 O2 O 0.443272970 0.861712130 0.383683940 O3 O 0.063086150 0.718961330 0.221274250 #END data_TH1_02414 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 +x,-y,1/2+z _cell_length_a 14.9832 _cell_length_b 25.9825 _cell_length_c 6.9376 _cell_angle_alpha 90.0 _cell_angle_beta 103.3873 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.901371890 0.180120050 0.693261680 C2 C 1.204682520 0.081564620 1.240484390 C3 C 0.901321640 0.327012710 0.983043890 C4 C 1.055106910 0.130351640 0.753026890 C5 C 1.127661800 0.106775280 0.890660450 C6 C 0.901280270 0.419175390 0.777345080 C7 C 0.901367110 0.234051160 0.983385540 C8 C 0.901284920 0.376235570 1.092380220 C9 C 1.128541880 0.106312520 1.093963970 C10 C 0.901326330 0.326619500 0.780172980 C11 C 1.270575020 0.060538310 0.957615720 C12 C 1.055891500 0.129748600 1.158340170 C13 C 0.817773840 0.152967860 0.736877030 C14 C 0.901347170 0.279715040 0.677968040 C15 C 0.901379140 0.179795500 1.068235430 C16 C 0.985023000 0.152779180 1.024223540 C17 C 0.675075610 0.106778730 0.664395580 C18 C 0.984971110 0.152970250 0.820467930 C19 C 0.747629870 0.130351270 0.599308620 C20 C 0.901365860 0.234196980 0.779655710 C21 C 0.598059800 0.081578000 0.937208270 C22 C 0.901342740 0.279867550 1.082895370 C23 C 0.746863690 0.129749100 1.003841840 C24 C 0.817730920 0.152776380 0.940586090 C25 C 0.674202640 0.106318050 0.866821350 C26 C 0.532166880 0.060536810 0.588456040 C27 C 0.901271300 0.422251800 0.972231180 C28 C 1.275586140 0.058744160 1.154952560 C29 C 0.527161710 0.058746800 0.780784830 N1 N 0.901308660 0.373076370 0.682306720 N2 N 1.199262000 0.083691770 0.827752540 N3 N 0.603471620 0.083694250 0.529892520 H1 H 0.901371230 0.180258110 0.536075460 H2 H 0.901310690 0.372704410 0.537146620 H3 H 1.055080950 0.130499210 0.596445350 H4 H 1.198494520 0.084070900 0.682216910 H5 H 1.058594340 0.128743100 1.315793490 H6 H 0.901346780 0.279833810 0.521398800 H7 H 0.901383970 0.179661150 1.225186060 H8 H 0.747647000 0.130498540 0.442748620 H9 H 0.901334600 0.281479690 1.239025160 H10 H 0.744169280 0.128744540 1.158597000 H11 H 0.604235930 0.084069750 0.385122540 H12 H 0.469839460 0.040140740 0.822431470 H13 H 1.332913130 0.040139070 1.253915780 H14 H 0.901255740 0.459313370 1.043201860 H15 H 1.322575810 0.043796910 0.891372090 H16 H 0.901269570 0.452930610 0.685712380 H17 H 0.480164500 0.043792590 0.470217800 O1 O 0.901304750 0.377385820 1.269270740 O2 O 0.596035790 0.080786100 1.113053000 O3 O 1.206711960 0.080771780 1.418355870 #END data_TH1_02415 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 19.7512 _cell_length_b 27.7266 _cell_length_c 11.6684 _cell_angle_alpha 90.0 _cell_angle_beta 55.9459 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.219305510 1.166935670 0.856398320 C2 C 0.367790210 1.187861250 0.267102390 C3 C 0.338732290 1.036668240 0.856380240 C4 C 0.295648010 1.220323820 0.636693610 C5 C 0.331137470 1.224003350 0.493287880 C6 C 0.415311080 1.031286670 0.996803220 C7 C 0.262377840 1.082910910 0.789798020 C8 C 0.378684030 0.990601060 0.851962620 C9 C 0.330560940 1.184407470 0.418355450 C10 C 0.339279800 1.076837570 0.929609230 C11 C 0.402080420 1.271373770 0.284938850 C12 C 0.294019900 1.140970120 0.488559070 C13 C 0.132917270 1.149908260 0.909556990 C14 C 0.301190500 1.120340820 0.933115630 C15 C 0.217441810 1.093217020 0.720278580 C16 C 0.259355750 1.137312370 0.628518010 C17 C -0.013785500 1.149714520 1.053653510 C18 C 0.260343900 1.177350160 0.702544810 C19 C 0.061312730 1.169854770 1.017391290 C20 C 0.263367390 1.122979460 0.863729620 C21 C -0.094519210 1.088284560 1.018194190 C22 C 0.299581880 1.040479650 0.786494680 C23 C 0.058503480 1.090247040 0.871179160 C24 C 0.131856530 1.109854940 0.835646980 C25 C -0.015696350 1.109830120 0.980893560 C26 C -0.160677760 1.150173150 1.199187910 C27 C 0.416999260 0.991353160 0.928389040 C28 C 0.403592560 1.234701570 0.206851040 C29 C -0.166795840 1.111854930 1.133504790 N1 N 0.377858770 1.072978700 0.998280060 N2 N 0.367159350 1.266699990 0.423914090 N3 N -0.086903470 1.168906610 1.161585950 H1 H 0.220090220 1.197837610 0.913457630 H2 H 0.378175070 1.101765810 1.050614240 H3 H 0.296418620 1.251095230 0.693567360 H4 H 0.367506320 1.294984920 0.477734250 H5 H 0.294586410 1.111157280 0.427927150 H6 H 0.301956940 1.151130870 0.989937310 H7 H 0.216664340 1.062360730 0.663302890 H8 H 0.062115930 1.200633400 1.074211460 H9 H 0.300233120 1.008911890 0.731077800 H10 H 0.054957410 1.059547800 0.817230400 H11 H -0.085392080 1.197444810 1.213507030 H12 H -0.226071690 1.097860320 1.165709320 H13 H 0.431694210 1.239525080 0.097105250 H14 H 0.447138040 0.958907580 0.929163900 H15 H 0.428348930 1.306421400 0.242020530 H16 H 0.443431640 1.032527260 1.054133940 H17 H -0.213674650 1.168151090 1.285037480 O1 O 0.378888370 0.955180130 0.788663110 O2 O -0.097468310 1.053500130 0.956046470 O3 O 0.367929570 1.153742570 0.199935160 #END data_TH1_02416 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 16.6361 _cell_length_b 9.6811 _cell_length_c 24.8209 _cell_angle_alpha 90.0 _cell_angle_beta 48.709 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.724485590 0.839143240 0.741973130 C2 C 0.562340330 0.866654410 1.032344240 C3 C 1.063501920 0.829813280 0.624350420 C4 C 0.597522350 0.744060030 0.871776010 C5 C 0.560130170 0.754009260 0.941768590 C6 C 1.195838080 0.630154310 0.519922370 C7 C 0.887056380 0.927596310 0.713315430 C8 C 1.179647030 0.832827720 0.585892430 C9 C 0.601160160 0.855164070 0.958721690 C10 C 1.020678260 0.728753960 0.608696130 C11 C 0.444521340 0.671289980 1.063308140 C12 C 0.680210990 0.946508620 0.904779840 C13 C 0.706375140 0.985874740 0.729259530 C14 C 0.910418710 0.726888960 0.645492240 C15 C 0.801637380 1.027021050 0.771921120 C16 C 0.716804180 0.936947360 0.836437110 C17 C 0.645288630 1.162684160 0.695794540 C18 C 0.674922890 0.834896950 0.820125540 C19 C 0.655372170 1.021708130 0.704669360 C20 C 0.845079730 0.825547920 0.697074700 C21 C 0.676498280 1.414410290 0.702644980 C22 C 0.994692100 0.929260500 0.677345270 C23 C 0.738353250 1.225553730 0.736829170 C24 C 0.748273690 1.088011610 0.745520030 C25 C 0.686652110 1.265419110 0.711792780 C26 C 0.583446050 1.338062210 0.662000680 C27 C 1.242101440 0.724405980 0.532377060 C28 C 0.480580390 0.766096050 1.083145030 C29 C 0.621397400 1.441908210 0.676389920 N1 N 1.088591970 0.631018820 0.556518250 N2 N 0.482359760 0.664239550 0.994959990 N3 N 0.594459110 1.202225750 0.671158340 H1 H 0.692147240 0.760381400 0.729418430 H2 H 1.057778730 0.558804620 0.545403140 H3 H 0.565334880 0.665619790 0.859247240 H4 H 0.453119260 0.591935700 0.982709010 H5 H 0.710169160 1.023199700 0.919547150 H6 H 0.878171630 0.648455650 0.633004890 H7 H 0.833932710 1.105656380 0.784455740 H8 H 0.623176020 0.943229300 0.692164300 H9 H 1.030136960 1.005665370 0.688138020 H10 H 0.769328690 1.307117540 0.748662300 H11 H 0.564923470 1.128542480 0.659743320 H12 H 0.611436760 1.548379740 0.668588780 H13 H 0.449050710 0.769039550 1.137652270 H14 H 1.327193030 0.720983760 0.502529640 H15 H 0.383820420 0.595787680 1.100292390 H16 H 1.240926410 0.548873110 0.480389390 H17 H 0.542307560 1.356476410 0.642464200 O1 O 1.218512560 0.920069180 0.598781760 O2 O 0.712055890 1.505525740 0.716279240 O3 O 0.597133550 0.954110760 1.048182410 #END data_TH1_02417 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 3/4-y,1/4+x,1/4+z 3 -x,1/2-y,+z 4 1/4+y,1/4-x,1/4+z 5 1/2+x,1/2+y,1/2+z 6 1/4-y,3/4+x,3/4+z 7 1/2-x,-y,1/2+z 8 3/4+y,3/4-x,3/4+z 9 -x,-y,-z 10 1/4+y,3/4-x,3/4-z 11 +x,1/2+y,-z 12 3/4-y,3/4+x,3/4-z 13 1/2-x,1/2-y,1/2-z 14 3/4+y,1/4-x,1/4-z 15 1/2+x,+y,1/2-z 16 1/4-y,1/4+x,1/4-z _cell_length_a 17.7475 _cell_length_b 17.7475 _cell_length_c 38.9957 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.296871280 0.067542630 0.062403110 C2 C 0.427228300 -0.063835960 0.184971520 C3 C 0.074431350 -0.029946550 0.066908770 C4 C 0.368626120 0.085151620 0.119677150 C5 C 0.399625990 0.051119910 0.149146730 C6 C -0.054529780 0.058798500 0.061098290 C7 C 0.210177040 -0.039324920 0.068155860 C8 C -0.000441680 -0.067352630 0.068683990 C9 C 0.394744130 -0.027315190 0.153998980 C10 C 0.080555470 0.048498870 0.062395620 C11 C 0.465976990 0.063083040 0.202642670 C12 C 0.358422340 -0.071475890 0.128997720 C13 C 0.334942520 0.023121090 0.033667800 C14 C 0.151847690 0.083372280 0.060743090 C15 C 0.287087210 -0.077550900 0.070764510 C16 C 0.328131110 -0.038357960 0.100220160 C17 C 0.403716550 0.004153350 -0.018657880 C18 C 0.333425930 0.040471100 0.095659250 C19 C 0.371409110 0.053242880 0.005674470 C20 C 0.215537480 0.039504710 0.063614340 C21 C 0.432698400 -0.126785590 -0.039945130 C22 C 0.140547460 -0.073265140 0.069761390 C23 C 0.361218230 -0.103543610 0.014419960 C24 C 0.329649120 -0.055718180 0.038193570 C25 C 0.398847560 -0.074462960 -0.014455660 C26 C 0.472661360 -0.013544410 -0.071135610 C27 C -0.064353860 -0.016291890 0.065396690 C28 C 0.463221740 -0.011948730 0.208865140 C29 C 0.469990690 -0.089614990 -0.068626920 N1 N 0.015390200 0.090981900 0.059597540 N2 N 0.435387880 0.094435600 0.173798380 N3 N 0.440775830 0.032608770 -0.047101810 H1 H 0.300969770 0.128365670 0.058898910 H2 H 0.019904490 0.147102480 0.056368970 H3 H 0.372694060 0.145734160 0.116177190 H4 H 0.438812040 0.150547600 0.170274810 H5 H 0.355595810 -0.131685640 0.133491070 H6 H 0.155957470 0.143954800 0.057252990 H7 H 0.282989750 -0.138281210 0.074264910 H8 H 0.375477090 0.113829860 0.002190490 H9 H 0.133921960 -0.133507770 0.073215860 H10 H 0.358439150 -0.164313420 0.016912170 H11 H 0.444191470 0.088879410 -0.050057410 H12 H 0.495757180 -0.124614970 -0.088069000 H13 H 0.487949340 -0.035050580 0.231931320 H14 H -0.120417700 -0.040060810 0.066484720 H15 H 0.492477840 0.102496330 0.220088020 H16 H -0.101316940 0.097606890 0.058608710 H17 H 0.500107470 0.015075550 -0.092251270 O1 O -0.006960490 -0.135664500 0.072617150 O2 O 0.429034900 -0.195493760 -0.036744730 O3 O 0.423529510 -0.132123660 0.189674820 #END data_TH1_02418 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,1/2+z 3 1/2-x,+y,1/2+z 4 1/2+x,-y,+z _cell_length_a 13.2913 _cell_length_b 12.7051 _cell_length_c 23.1011 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.601285900 0.383841730 0.267092440 C2 C 0.425227290 0.526451680 0.482990970 C3 C 0.484237770 0.620362490 0.151272770 C4 C 0.623767280 0.434913960 0.374855220 C5 C 0.578196790 0.469690710 0.426548000 C6 C 0.609678870 0.730512060 0.075897410 C7 C 0.464021370 0.488820360 0.225857740 C8 C 0.438729520 0.700811300 0.112538940 C9 C 0.474121290 0.489759490 0.428723820 C10 C 0.588274260 0.599790040 0.150174590 C11 C 0.593252360 0.518332280 0.526782050 C12 C 0.415944390 0.474646640 0.378511290 C13 C 0.538297790 0.286825540 0.252509310 C14 C 0.630616130 0.523315270 0.187091700 C15 C 0.408771210 0.420390110 0.269972500 C16 C 0.460292970 0.440712680 0.328020460 C17 C 0.506223390 0.106948370 0.226464140 C18 C 0.564886080 0.420837570 0.326422640 C19 C 0.574868990 0.188471080 0.238924860 C20 C 0.568612540 0.468921800 0.224318620 C21 C 0.328761140 0.040263050 0.214802060 C22 C 0.422826460 0.563486080 0.189793010 C23 C 0.366802140 0.226961600 0.241894640 C24 C 0.433689090 0.306624170 0.254065540 C25 C 0.401870220 0.125614900 0.227863290 C26 C 0.475824870 -0.073503150 0.200344870 C27 C 0.510317660 0.754092100 0.074785850 C28 C 0.493668750 0.539034610 0.531795970 C29 C 0.374649560 -0.060823050 0.200927410 N1 N 0.648519600 0.655890480 0.112221790 N2 N 0.635259730 0.484657680 0.476027360 N3 N 0.540513570 0.007135800 0.212636020 H1 H 0.681988060 0.368525560 0.265884590 H2 H 0.722940660 0.641041030 0.111508100 H3 H 0.704150610 0.419651890 0.373632840 H4 H 0.709715780 0.470255730 0.474371130 H5 H 0.336041010 0.490793580 0.381601940 H6 H 0.710997590 0.508032890 0.185903730 H7 H 0.328192480 0.435691410 0.271177570 H8 H 0.655259120 0.173243130 0.237721770 H9 H 0.343040510 0.581169230 0.189585840 H10 H 0.286040570 0.238783990 0.242598490 H11 H 0.615212500 -0.006043630 0.211659850 H12 H 0.325436520 -0.126170630 0.191000310 H13 H 0.462688880 0.565579520 0.572552670 H14 H 0.481884350 0.813553580 0.045547900 H15 H 0.645250090 0.527206930 0.562555050 H16 H 0.663987000 0.769250570 0.048178900 H17 H 0.511282270 -0.147990840 0.190142000 O1 O 0.348200510 0.719910240 0.112859370 O2 O 0.237500290 0.054971870 0.215776540 O3 O 0.334610720 0.544408040 0.485758180 #END data_TH1_02419 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 3/4-y,1/4+x,1/4+z 3 -x,1/2-y,+z 4 1/4+y,1/4-x,1/4+z 5 1/2+x,1/2+y,1/2+z 6 1/4-y,3/4+x,3/4+z 7 1/2-x,-y,1/2+z 8 3/4+y,3/4-x,3/4+z 9 -x,-y,-z 10 1/4+y,3/4-x,3/4-z 11 +x,1/2+y,-z 12 3/4-y,3/4+x,3/4-z 13 1/2-x,1/2-y,1/2-z 14 3/4+y,1/4-x,1/4-z 15 1/2+x,+y,1/2-z 16 1/4-y,1/4+x,1/4-z _cell_length_a 26.3817 _cell_length_b 26.3817 _cell_length_c 15.9632 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.647966450 0.070339770 0.277936420 C2 C 0.835498720 -0.037731490 0.341452690 C3 C 0.704583840 0.191966930 0.123443920 C4 C 0.698082650 -0.014075020 0.278053000 C5 C 0.744332420 -0.039007030 0.294232750 C6 C 0.660086840 0.215316370 -0.030165200 C7 C 0.706695160 0.140101490 0.248083490 C8 C 0.726077040 0.234403730 0.073473380 C9 C 0.786532590 -0.011848700 0.324159830 C10 C 0.662702840 0.164016940 0.094293960 C11 C 0.793273580 -0.115906210 0.295970560 C12 C 0.781975980 0.040656080 0.337763680 C13 C 0.637614960 0.096382190 0.361680340 C14 C 0.642627790 0.123855740 0.142207690 C15 C 0.725403380 0.121407160 0.333216830 C16 C 0.736866770 0.065053300 0.322003550 C17 C 0.589602240 0.120841340 0.482922940 C18 C 0.694776840 0.037332400 0.291968690 C19 C 0.592962670 0.094521060 0.406248740 C20 C 0.664623620 0.112337510 0.218088250 C21 C 0.628105810 0.176525390 0.594350990 C22 C 0.726236630 0.179288430 0.201235780 C23 C 0.676324810 0.149799690 0.466604110 C24 C 0.679672660 0.124136460 0.391755390 C25 C 0.631202760 0.148619820 0.513577920 C26 C 0.540826400 0.144887080 0.603833680 C27 C 0.700259450 0.243674600 -0.005777850 C28 C 0.835256620 -0.092047890 0.324785100 C29 C 0.579384880 0.172285230 0.636818610 N1 N 0.641475830 0.176581130 0.017713440 N2 N 0.748933900 -0.090671650 0.280885700 N3 N 0.545244710 0.119753410 0.529282430 H1 H 0.615505990 0.048932810 0.254759400 H2 H 0.611510420 0.156532080 -0.003022120 H3 H 0.665740790 -0.035383340 0.254964080 H4 H 0.718690900 -0.110028390 0.259465510 H5 H 0.815155410 0.060476310 0.360818320 H6 H 0.610295210 0.102522240 0.119146650 H7 H 0.757816120 0.142782240 0.356352360 H8 H 0.560635560 0.073197350 0.383142270 H9 H 0.758438630 0.201531700 0.221916490 H10 H 0.707659040 0.171526700 0.491907780 H11 H 0.515525450 0.099853630 0.507228450 H12 H 0.574710910 0.191753510 0.695942220 H13 H 0.869778720 -0.113071540 0.336107060 H14 H 0.714101150 0.274069980 -0.045068860 H15 H 0.792370420 -0.156224970 0.283238950 H16 H 0.640426020 0.221639310 -0.088811200 H17 H 0.504366810 0.141299110 0.634467500 O1 O 0.762582670 0.259214960 0.097796280 O2 O 0.663950150 0.200971060 0.622125910 O3 O 0.872728940 -0.014717950 0.367538910 #END data_TH1_02420 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 41.2436 _cell_length_b 14.5063 _cell_length_c 11.5321 _cell_angle_alpha 90.0 _cell_angle_beta 59.2385 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.133516680 0.159155600 0.612408620 C2 C 0.276192740 0.312868030 0.198912180 C3 C 0.076484340 0.136983510 0.387443720 C4 C 0.206546630 0.152754100 0.478225530 C5 C 0.240652240 0.192127870 0.376976160 C6 C 0.042094400 -0.026769010 0.380864040 C7 C 0.111920190 0.222055140 0.466002330 C8 C 0.057322060 0.134293450 0.307832080 C9 C 0.240406680 0.270736390 0.305883970 C10 C 0.077366920 0.058892970 0.458215220 C11 C 0.308489660 0.190558410 0.248257340 C12 C 0.205592810 0.309652060 0.337204500 C13 C 0.114187710 0.241618850 0.704856800 C14 C 0.095614520 0.062229510 0.533403380 C15 C 0.132291620 0.304446320 0.482473250 C16 C 0.172277930 0.271314400 0.435988290 C17 C 0.081663110 0.325418840 0.913546750 C18 C 0.172921080 0.192375350 0.506629460 C19 C 0.098533960 0.243311960 0.842761650 C20 C 0.112598350 0.143142710 0.536621630 C21 C 0.063088750 0.491515250 0.918096660 C22 C 0.094095630 0.218672600 0.392675000 C23 C 0.097035080 0.400663980 0.703580070 C24 C 0.113511420 0.320586540 0.634328100 C25 C 0.080800930 0.404541250 0.844531610 C26 C 0.049096760 0.408032580 1.123695190 C27 C 0.040216730 0.045783700 0.310597210 C28 C 0.310231510 0.266061240 0.176183890 C29 C 0.047318450 0.486481360 1.063493450 N1 N 0.060011950 -0.021401060 0.452874010 N2 N 0.274955660 0.153970040 0.345909990 N3 N 0.065661080 0.329437160 1.052260950 H1 H 0.134030290 0.098247810 0.666872440 H2 H 0.060677510 -0.077193690 0.503591170 H3 H 0.207045500 0.092083790 0.532496960 H4 H 0.275064670 0.097721150 0.396900190 H5 H 0.206362880 0.370137710 0.280647960 H6 H 0.096133350 0.001577790 0.587669030 H7 H 0.131778910 0.365257600 0.428083860 H8 H 0.099048090 0.182629230 0.896982240 H9 H 0.092915830 0.277576570 0.337104760 H10 H 0.095908790 0.462738410 0.653421530 H11 H 0.066309580 0.272740400 1.101438270 H12 H 0.034017950 0.547554370 1.122797530 H13 H 0.337205470 0.293366910 0.099562560 H14 H 0.025833970 0.039362550 0.254584580 H15 H 0.333468220 0.154875680 0.232812850 H16 H 0.029559130 -0.093047410 0.384107510 H17 H 0.037541410 0.402983270 1.231556160 O1 O 0.056253310 0.201633850 0.245415900 O2 O 0.062042140 0.561223350 0.859756610 O3 O 0.276570420 0.381383270 0.135767170 #END data_TH1_02421 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,1/2+z 3 1/2-x,1/2+y,1/2+z 4 1/2+x,1/2-y,+z _cell_length_a 25.04 _cell_length_b 16.0203 _cell_length_c 7.6914 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.195351980 0.990940010 0.751526610 C2 C 0.400980870 0.919491950 0.438087070 C3 C 0.120457850 0.749758570 0.698974710 C4 C 0.298592930 0.995315300 0.769761640 C5 C 0.347809330 0.976962290 0.689310160 C6 C 0.071882500 0.671143760 0.980981620 C7 C 0.168611190 0.867916190 0.582898970 C8 C 0.095401180 0.666651350 0.671405480 C9 C 0.349320330 0.939135040 0.524217100 C10 C 0.119836260 0.788318770 0.863390960 C11 C 0.443814820 0.978855590 0.697032560 C12 C 0.300952610 0.919796120 0.440211440 C13 C 0.167591020 1.043235870 0.612185880 C14 C 0.143713720 0.867144240 0.888039030 C15 C 0.197053210 0.921000000 0.446333330 C16 C 0.252880290 0.937660110 0.518537260 C17 C 0.119522870 1.159867430 0.493966680 C18 C 0.251924170 0.975660720 0.684353280 C19 C 0.143501570 1.119580260 0.637045300 C20 C 0.167704030 0.905953810 0.748680090 C21 C 0.094993150 1.164637730 0.176271920 C22 C 0.145284290 0.790981370 0.559082850 C23 C 0.145078570 1.044687600 0.306830750 C24 C 0.168499540 1.005273930 0.446327730 C25 C 0.120148530 1.122746250 0.328120620 C26 C 0.071362200 1.277280270 0.378316150 C27 C 0.071080210 0.630670240 0.826395630 C28 C 0.448066060 0.942559080 0.538592280 C29 C 0.070559070 1.245026580 0.215558180 N1 N 0.095376000 0.747597890 1.000814370 N2 N 0.395472940 0.995903230 0.771681630 N3 N 0.094954710 1.236684950 0.514527910 H1 H 0.194639000 1.020255050 0.879465860 H2 H 0.094977470 0.775304490 1.118345010 H3 H 0.297864780 1.024512650 0.897200020 H4 H 0.394297450 1.022963810 0.889808590 H5 H 0.303473250 0.890695640 0.313238590 H6 H 0.143013380 0.896367970 1.015452970 H7 H 0.197765400 0.891723140 0.318593670 H8 H 0.142795300 1.148760570 0.764501930 H9 H 0.145082410 0.759641210 0.434175790 H10 H 0.144876350 1.017767150 0.177529360 H11 H 0.094553740 1.263131120 0.633311600 H12 H 0.051565410 1.278667540 0.110485770 H13 H 0.486901040 0.929864290 0.483007350 H14 H 0.052173940 0.570222120 0.814875660 H15 H 0.478335330 0.996438580 0.773593860 H16 H 0.054027210 0.645406150 1.097516900 H17 H 0.053424930 1.336898910 0.409983120 O1 O 0.095537170 0.631994980 0.529071090 O2 O 0.095103640 1.133282040 0.030654800 O3 O 0.403136420 0.886499220 0.294218140 #END data_TH1_02422 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,+y,1/2-z 4 1/2-x,1/2-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,-y,1/2+z 8 1/2+x,1/2+y,1/2-z _cell_length_a 19.8247 _cell_length_b 21.2513 _cell_length_c 14.3384 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.260263510 0.533265310 0.032004960 C2 C 0.536546880 0.584512040 -0.077108750 C3 C 0.227297490 0.359578630 -0.116893450 C4 C 0.382923740 0.560573250 0.079188130 C5 C 0.449549210 0.572785110 0.049915670 C6 C 0.175789420 0.253366250 -0.027774040 C7 C 0.262780870 0.468185890 -0.109206360 C8 C 0.217210800 0.301294090 -0.172559760 C9 C 0.466460440 0.571704060 -0.045408040 C10 C 0.211316300 0.361481700 -0.021292010 C11 C 0.564470760 0.598056780 0.088406320 C12 C 0.415892550 0.558236540 -0.111328450 C13 C 0.220277620 0.581220340 -0.024942760 C14 C 0.221076420 0.417009730 0.030812370 C15 C 0.290213040 0.530973040 -0.144602810 C16 C 0.350840080 0.546303690 -0.082886310 C17 C 0.140277840 0.663938530 -0.052948790 C18 C 0.334529440 0.547541570 0.013056500 C19 C 0.172812710 0.622504040 0.009304010 C20 C 0.246522120 0.469466450 -0.013248430 C21 C 0.122012240 0.706679080 -0.214982370 C22 C 0.253218800 0.413949080 -0.159951170 C23 C 0.204721120 0.620478700 -0.181562850 C24 C 0.236523690 0.580002020 -0.120907500 C25 C 0.155990220 0.663208140 -0.148670470 C26 C 0.059887680 0.746784710 -0.079418800 C27 C 0.190110290 0.248385760 -0.119841970 C28 C 0.584073510 0.597756480 -0.002082790 C29 C 0.072644260 0.748496980 -0.172184500 N1 N 0.185817390 0.307900650 0.020890060 N2 N 0.499423650 0.586037990 0.114628720 N3 N 0.092295380 0.706035980 -0.020782290 H1 H 0.247709650 0.534223400 0.106038560 H2 H 0.174416040 0.309368480 0.089302720 H3 H 0.370398050 0.561520910 0.152924370 H4 H 0.487210970 0.586783160 0.182798920 H5 H 0.430537290 0.557755470 -0.184164310 H6 H 0.208579150 0.417985890 0.104557070 H7 H 0.302749430 0.530011480 -0.218523820 H8 H 0.160316600 0.623443370 0.083050060 H9 H 0.265016000 0.410955290 -0.233638550 H10 H 0.215677350 0.621083610 -0.255625550 H11 H 0.081130800 0.706476880 0.047736430 H12 H 0.046155520 0.781281720 -0.216764310 H13 H 0.635928710 0.607448080 -0.020604670 H14 H 0.181620600 0.204579780 -0.156401690 H15 H 0.599049190 0.607800970 0.145086410 H16 H 0.155631230 0.214580360 0.012544270 H17 H 0.023397720 0.777479930 -0.046376620 O1 O 0.230853070 0.298686600 -0.255975030 O2 O 0.134996100 0.706752700 -0.298687370 O3 O 0.552301020 0.583770320 -0.159892500 #END data_TH1_02423 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -y,+x,1/2+z 3 -x,-y,+z 4 +y,-x,1/2+z _cell_length_a 18.5713 _cell_length_b 18.5713 _cell_length_c 9.9269 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.244215710 0.355557000 0.387908870 C2 C 0.076070410 0.613980230 0.480788270 C3 C 0.343085690 0.411049020 0.008629670 C4 C 0.207543190 0.460067980 0.546444100 C5 C 0.165824270 0.522705080 0.565205700 C6 C 0.491216110 0.398669500 -0.030333390 C7 C 0.239695710 0.398313860 0.154311350 C8 C 0.373494510 0.431120170 -0.124760750 C9 C 0.120321420 0.547994520 0.462160140 C10 C 0.387724740 0.386293390 0.113435530 C11 C 0.129232180 0.621251020 0.706684080 C12 C 0.116980810 0.509873210 0.339806130 C13 C 0.186987540 0.300525490 0.347656320 C14 C 0.358304940 0.367399330 0.239515340 C15 C 0.160542490 0.401179690 0.195853050 C16 C 0.157661850 0.448730990 0.321313870 C17 C 0.122123780 0.188718380 0.354155700 C18 C 0.203135130 0.423909800 0.425616630 C19 C 0.177850760 0.233164550 0.403065110 C20 C 0.285123490 0.373523870 0.258708470 C21 C 0.017506860 0.166322920 0.197895570 C22 C 0.268504260 0.416727430 0.031319890 C23 C 0.087140680 0.281824940 0.195705100 C24 C 0.141504470 0.325276740 0.243309550 C25 C 0.076454260 0.212714280 0.250290080 C26 C 0.057925920 0.076340370 0.362361640 C27 C 0.451332570 0.422819560 -0.135250680 C28 C 0.084433040 0.648427450 0.611778200 C29 C 0.012164310 0.096125770 0.262778820 N1 N 0.461100790 0.380764210 0.090807980 N2 N 0.169012440 0.560342720 0.685493260 N3 N 0.111482680 0.120677740 0.407668550 H1 H 0.279293630 0.336434190 0.468415830 H2 H 0.492940360 0.363037450 0.165940810 H3 H 0.242492070 0.441002980 0.626607280 H4 H 0.201610490 0.542152700 0.759084370 H5 H 0.081440500 0.530738610 0.262476540 H6 H 0.393224400 0.348349180 0.319735880 H7 H 0.125521900 0.420277130 0.115464270 H8 H 0.212803490 0.214131330 0.483248850 H9 H 0.235604520 0.435956760 -0.051396350 H10 H 0.051080190 0.298707550 0.115857170 H11 H 0.144224620 0.103617560 0.481979710 H12 H -0.029671670 0.059822560 0.229130250 H13 H 0.053669540 0.696729980 0.631590440 H14 H 0.476753260 0.436557550 -0.229846060 H15 H 0.136140820 0.646086000 0.804564730 H16 H 0.549091150 0.392154190 -0.036232740 H17 H 0.054788190 0.024425600 0.411748940 O1 O 0.335474470 0.452832930 -0.217394020 O2 O -0.022863860 0.186256930 0.107368090 O3 O 0.036090010 0.636905420 0.392152320 #END data_TH1_02424 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,+y,1/2-z 4 1/2-x,1/2-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,-y,1/2+z 8 1/2+x,1/2+y,1/2-z _cell_length_a 32.4112 _cell_length_b 24.3897 _cell_length_c 10.6592 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.286083170 0.031353350 0.249457290 C2 C 0.147003740 0.048348800 0.589559610 C3 C 0.386199530 0.041396590 0.515134330 C4 C 0.216224050 -0.006741390 0.328934820 C5 C 0.182938560 -0.001232420 0.413169770 C6 C 0.449919680 -0.035363140 0.516047480 C7 C 0.322409070 0.074418400 0.425605310 C8 C 0.419724020 0.047392870 0.609380580 C9 C 0.181943480 0.042118440 0.500275940 C10 C 0.386401600 -0.001952520 0.427973900 C11 C 0.117989710 -0.034212520 0.491955240 C12 C 0.214683920 0.080003680 0.502258050 C13 C 0.286697680 0.087611530 0.186483020 C14 C 0.354454770 -0.007235300 0.339004980 C15 C 0.284984720 0.111842840 0.409555190 C16 C 0.247196540 0.074690140 0.420119080 C17 C 0.288197880 0.152090140 0.016287520 C18 C 0.247814620 0.030969420 0.333106470 C19 C 0.287733040 0.097423780 0.059299620 C20 C 0.322984320 0.030696660 0.338593650 C21 C 0.288093800 0.253850640 0.057606840 C22 C 0.353616480 0.079510920 0.512369020 C23 C 0.286554180 0.184692850 0.231261750 C24 C 0.286101370 0.131364710 0.273412460 C25 C 0.287611930 0.196033870 0.101857830 C26 C 0.289718600 0.215940100 -0.155577830 C27 C 0.451578110 0.005324680 0.602378560 C28 C 0.115139170 0.006489340 0.577963390 C29 C 0.289200370 0.260033620 -0.078349470 N1 N 0.418507000 -0.039398750 0.430926510 N2 N 0.150679590 -0.038459660 0.411459650 N3 N 0.289242910 0.163376490 -0.111004190 H1 H 0.286544460 -0.002389010 0.182348950 H2 H 0.418589720 -0.070383570 0.368472350 H3 H 0.216696320 -0.040346220 0.262077550 H4 H 0.151456560 -0.069448210 0.349059390 H5 H 0.213001590 0.112905940 0.570435320 H6 H 0.354901340 -0.040838700 0.272142140 H7 H 0.284525550 0.145531550 0.476569100 H8 H 0.288195080 0.063804440 -0.007520130 H9 H 0.354360470 0.112410040 0.580708500 H10 H 0.286127700 0.219423260 0.294706980 H11 H 0.289661140 0.131870270 -0.172064770 H12 H 0.289602530 0.301121540 -0.116496570 H13 H 0.088878290 0.008736720 0.640355980 H14 H 0.476843500 0.007400650 0.668491460 H15 H 0.094625080 -0.065663910 0.481942440 H16 H 0.473294570 -0.066971640 0.509414590 H17 H 0.290539810 0.219723230 -0.256796450 O1 O 0.420096250 0.084893510 0.686173900 O2 O 0.287608940 0.292727340 0.130723490 O3 O 0.145575530 0.085852670 0.666230060 #END data_TH1_02425 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 45.4689 _cell_length_b 10.5024 _cell_length_c 13.7734 _cell_angle_alpha 90.0 _cell_angle_beta 66.0819 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.137448610 0.956927600 0.979995560 C2 C 0.148253490 1.483868510 1.087128110 C3 C 0.219754510 0.932577490 0.679944540 C4 C 0.139370210 1.123011100 1.116298780 C5 C 0.142067360 1.252180330 1.139382550 C6 C 0.264888120 0.737783120 0.638144290 C7 C 0.170753380 1.033106810 0.800399100 C8 C 0.247536550 0.930073360 0.574763870 C9 C 0.145391400 1.347342940 1.063683220 C10 C 0.216142720 0.839026580 0.757133430 C11 C 0.144059810 1.411822030 1.261747000 C12 C 0.145994260 1.311851550 0.964372130 C13 C 0.109095780 0.960395850 0.947416980 C14 C 0.189699990 0.842322970 0.856602430 C15 C 0.143572920 1.130984790 0.838697680 C16 C 0.143366300 1.185829500 0.941701880 C17 C 0.058315970 0.898080600 0.947134500 C18 C 0.140037720 1.091206910 1.018432700 C19 C 0.082469950 0.882447010 0.985692810 C20 C 0.167410320 0.938572880 0.877209960 C21 C 0.036002110 1.009241230 0.829438580 C22 C 0.196576550 1.029734490 0.703357610 C23 C 0.088807420 1.070071030 0.833108150 C24 C 0.112406610 1.054945100 0.870646080 C25 C 0.061316680 0.991868780 0.870688320 C26 C 0.007413080 0.834104500 0.948098340 C27 C 0.269779880 0.824736450 0.560491010 C28 C 0.147311510 1.507933130 1.192564690 C29 C 0.008813410 0.922374290 0.874656240 N1 N 0.238991700 0.743534080 0.733864760 N2 N 0.141489500 1.287392860 1.237036940 N3 N 0.031236960 0.821252670 0.983962530 H1 H 0.134882830 0.883963250 1.039225440 H2 H 0.236359340 0.676692730 0.789212350 H3 H 0.136815110 1.050302650 1.175272240 H4 H 0.139110920 1.219142950 1.291080190 H5 H 0.148584540 1.387364330 0.907824600 H6 H 0.187134450 0.769665410 0.915624310 H7 H 0.146137440 1.203838300 0.779554560 H8 H 0.079922680 0.809772600 1.044684980 H9 H 0.200045860 1.100315380 0.642251880 H10 H 0.090399400 1.141360120 0.774266770 H11 H 0.029139920 0.754205060 1.038661180 H12 H -0.010424480 0.930178070 0.847864820 H13 H 0.149290490 1.605435130 1.214471540 H14 H 0.290509500 0.817598770 0.485594980 H15 H 0.143307410 1.427848220 1.340408910 H16 H 0.281145900 0.658892690 0.628995810 H17 H -0.012587070 0.768763580 0.982586610 O1 O 0.251115730 1.010785410 0.506427670 O2 O 0.038178650 1.090439550 0.762761930 O3 O 0.151179660 1.568239340 1.022174380 #END data_TH1_02426 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,+z 3 1/4-x,1/4+y,1/4+z 4 1/4+x,1/4-y,1/4+z 5 +x,1/2+y,1/2+z 6 -x,1/2-y,1/2+z 7 1/4-x,3/4+y,3/4+z 8 1/4+x,3/4-y,3/4+z 9 1/2+x,+y,1/2+z 10 1/2-x,-y,1/2+z 11 3/4-x,1/4+y,3/4+z 12 3/4+x,1/4-y,3/4+z 13 1/2+x,1/2+y,+z 14 1/2-x,1/2-y,+z 15 3/4-x,3/4+y,1/4+z 16 3/4+x,3/4-y,1/4+z _cell_length_a 65.9217 _cell_length_b 14.7613 _cell_length_c 14.0298 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.309629750 0.424264160 0.278872570 C2 C 0.266327960 0.152544450 0.060367340 C3 C 0.286202640 0.666565640 0.146841670 C4 C 0.286986450 0.280919660 0.275510980 C5 C 0.276648960 0.216103230 0.219920100 C6 C 0.270322100 0.808056330 0.255222400 C7 C 0.301587190 0.518214400 0.139737000 C8 C 0.278393750 0.748100510 0.096559060 C9 C 0.277168920 0.220517660 0.119734830 C10 C 0.285646960 0.660419790 0.246921290 C11 C 0.255629760 0.083203880 0.211173270 C12 C 0.288166160 0.290643970 0.075613540 C13 C 0.331152310 0.417769040 0.239091020 C14 C 0.293096950 0.582785130 0.293854990 C15 C 0.310827720 0.433939330 0.093816270 C16 C 0.298263980 0.353966050 0.129755580 C17 C 0.367415230 0.402939750 0.243701640 C18 C 0.297620270 0.348752630 0.230304450 C19 C 0.348651500 0.407847960 0.291666880 C20 C 0.300940810 0.512907870 0.240279600 C21 C 0.387984830 0.402984190 0.092244790 C22 C 0.294309820 0.594041020 0.094051260 C23 C 0.350142040 0.418213690 0.091853350 C24 C 0.331815110 0.423020980 0.138546710 C25 C 0.368286420 0.408081170 0.143609290 C26 C 0.403718850 0.388021930 0.249973850 C27 C 0.270409970 0.818268540 0.159282570 C28 C 0.255517130 0.083570070 0.114634880 C29 C 0.405614320 0.392529540 0.153962350 N1 N 0.277659110 0.731898590 0.298681330 N2 N 0.265810060 0.147027260 0.263139310 N3 N 0.385296290 0.392977950 0.294446460 H1 H 0.309126760 0.420210580 0.356447410 H2 H 0.277276770 0.727357050 0.370284220 H3 H 0.286488850 0.276908510 0.352783230 H4 H 0.265457690 0.144002140 0.334834210 H5 H 0.288267540 0.292168390 -0.001633290 H6 H 0.292598990 0.578717450 0.371123990 H7 H 0.311328540 0.437990650 0.016358770 H8 H 0.348145300 0.403818550 0.368936860 H9 H 0.294521560 0.600862460 0.017126770 H10 H 0.351325710 0.421967650 0.014890150 H11 H 0.384637330 0.389314700 0.366060670 H12 H 0.420406010 0.388414110 0.120892250 H13 H 0.247315590 0.032128090 0.075541020 H14 H 0.264493260 0.879345080 0.127027320 H15 H 0.247691150 0.032514710 0.252707030 H16 H 0.264455050 0.859433330 0.302958900 H17 H 0.416638700 0.380261570 0.296972050 O1 O 0.278739750 0.754737500 0.009360970 O2 O 0.389062240 0.407365100 0.005020820 O3 O 0.266592600 0.155250560 -0.027069820 #END data_TH1_02427 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,+y,1/2-z 4 1/2-x,1/2-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,-y,1/2+z 8 1/2+x,1/2+y,1/2-z _cell_length_a 24.1706 _cell_length_b 10.304 _cell_length_c 28.3775 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.279089560 0.010845670 0.047747420 C2 C 0.499374520 0.233932370 0.048534160 C3 C 0.294967650 -0.258340370 0.163385980 C4 C 0.341738380 0.214747000 0.048507490 C5 C 0.395947300 0.265296470 0.048688300 C6 C 0.217768810 -0.265158530 0.236320090 C7 C 0.326246710 -0.164818330 0.090025520 C8 C 0.303035320 -0.353682400 0.202118490 C9 C 0.442015490 0.181750290 0.048351490 C10 C 0.249471070 -0.173084250 0.163277520 C11 C 0.456740110 0.450049300 0.049405760 C12 C 0.433269280 0.046736530 0.047835270 C13 C 0.280333510 -0.077273530 0.004468220 C14 C 0.242226100 -0.083078140 0.126363650 C15 C 0.363538700 -0.145659120 0.047122260 C16 C 0.380391110 -0.002773230 0.047660090 C17 C 0.249356150 -0.166392070 -0.069137050 C18 C 0.334487520 0.082198770 0.047998900 C19 C 0.242148760 -0.078530350 -0.031542590 C20 C 0.280374800 -0.079752660 0.090341800 C21 C 0.302887940 -0.344687960 -0.109385840 C22 C 0.333249840 -0.252605560 0.126082350 C23 C 0.333176000 -0.248018840 -0.032617860 C24 C 0.326206720 -0.162335910 0.004104400 C25 C 0.294855540 -0.251611890 -0.069928590 C26 C 0.217574200 -0.254255800 -0.142835510 C27 C 0.260568230 -0.349781790 0.238553100 C28 C 0.502786510 0.375143610 0.049101590 C29 C 0.260374880 -0.338719180 -0.145744070 N1 N 0.211867070 -0.178952280 0.200036820 N2 N 0.404683380 0.398119760 0.049207430 N3 N 0.211709120 -0.170157760 -0.105901040 H1 H 0.243688930 0.076452070 0.048011700 H2 H 0.179343050 -0.117859330 0.199887360 H3 H 0.306465220 0.280061460 0.048772070 H4 H 0.371660160 0.457718570 0.049450430 H5 H 0.469592420 -0.014965640 0.047590910 H6 H 0.206970770 -0.017710070 0.126612160 H7 H 0.398885980 -0.211165890 0.046862230 H8 H 0.206889640 -0.013174490 -0.031267020 H9 H 0.367823720 -0.319542780 0.127198210 H10 H 0.367750720 -0.314870030 -0.034266610 H11 H 0.179183230 -0.109094200 -0.105262110 H12 H 0.263864420 -0.404064030 -0.175422370 H13 H 0.543409740 0.419152710 0.049272310 H14 H 0.264091840 -0.416805670 0.267730520 H15 H 0.458453600 0.555088650 0.049821570 H16 H 0.185830270 -0.260835250 0.263049990 H17 H 0.185602750 -0.248413960 -0.169498520 O1 O 0.342439590 -0.428805550 0.202856560 O2 O 0.342276500 -0.419794800 -0.110712740 O3 O 0.540076360 0.162692660 0.048261810 #END data_TH1_02428 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,-z 3 -x,-y,-z 4 +x,1/2-y,+z _cell_length_a 16.6576 _cell_length_b 44.9899 _cell_length_c 10.581 _cell_angle_alpha 90.0 _cell_angle_beta 149.0571 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.191671690 0.405809750 0.828808860 C2 C 0.506573850 0.443961590 1.711295080 C3 C 0.575113850 0.362980140 1.154940640 C4 C 0.200737770 0.407954970 1.085538210 C5 C 0.280729280 0.417611050 1.302536050 C6 C 0.547181090 0.305639900 1.020014320 C7 C 0.459761580 0.404529500 1.109549510 C8 C 0.712074840 0.349593200 1.274913380 C9 C 0.421192400 0.433661520 1.481749380 C10 C 0.434056110 0.347203420 0.977002140 C11 C 0.297089200 0.420488850 1.551193310 C12 C 0.480981110 0.439967410 1.441537760 C13 C 0.172064920 0.434848290 0.729208530 C14 C 0.304916370 0.360117950 0.864395350 C15 C 0.451089630 0.435437540 1.157205340 C16 C 0.403071870 0.430559780 1.229863230 C17 C 0.036985320 0.472791920 0.430534770 C18 C 0.262116780 0.414461600 1.051352930 C19 C 0.035140890 0.445444930 0.493119430 C20 C 0.318777820 0.388445400 0.931114920 C21 C 0.179881350 0.517919030 0.542512480 C22 C 0.585680180 0.391889720 1.219254060 C23 C 0.314546790 0.477645690 0.846127360 C24 C 0.312969020 0.450958280 0.907536690 C25 C 0.176505980 0.489055110 0.606370340 C26 C -0.100596510 0.510521190 0.128491740 C27 C 0.686041870 0.319590750 1.192271030 C28 C 0.432556230 0.435998870 1.730673200 C29 C 0.029480870 0.527250570 0.288674690 N1 N 0.424010100 0.318756880 0.914094440 N2 N 0.222194570 0.411432440 1.342644300 N3 N -0.098677110 0.484074040 0.194727670 H1 H 0.082928570 0.393388730 0.691152040 H2 H 0.322966220 0.307508870 0.786727660 H3 H 0.092420610 0.395581310 0.948378190 H4 H 0.121676590 0.399943430 1.214172650 H5 H 0.589349900 0.452361270 1.583024320 H6 H 0.196576820 0.347754010 0.727270020 H7 H 0.559674950 0.447837710 1.294663790 H8 H -0.073153450 0.433066170 0.356042300 H9 H 0.695866000 0.403447210 1.356833680 H10 H 0.420010060 0.490697210 0.977215550 H11 H -0.198374760 0.472399870 0.069205380 H12 H 0.024186240 0.548079780 0.230672160 H13 H 0.489008540 0.442848760 1.893566340 H14 H 0.781300710 0.308616700 1.272673810 H15 H 0.240363360 0.414374810 1.562323490 H16 H 0.525661170 0.283356730 0.956326640 H17 H -0.213338260 0.517089220 -0.060763140 O1 O 0.836076800 0.362984920 1.430497430 O2 O 0.300350900 0.532425710 0.693181660 O3 O 0.629225480 0.457974490 1.869773900 #END data_TH1_02429 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,-z _cell_length_a 25.6671 _cell_length_b 11.7372 _cell_length_c 13.9885 _cell_angle_alpha 90.0 _cell_angle_beta 122.773 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.094370690 0.175318520 0.424420760 C2 C 0.113110530 -0.018502110 0.062769980 C3 C 0.107896970 -0.131236540 0.606686970 C4 C 0.146115470 0.174912060 0.308764810 C5 C 0.149293400 0.125515560 0.220170190 C6 C 0.191456570 -0.148950050 0.840907630 C7 C 0.063747530 -0.020028390 0.434507670 C8 C 0.110048400 -0.239469070 0.663980370 C9 C 0.110182490 0.034267470 0.156399710 C10 C 0.147018260 -0.039348400 0.668710170 C11 C 0.195200940 0.119968270 0.109182280 C12 C 0.067745660 -0.007177440 0.182252990 C13 C 0.025761740 0.206192870 0.363416130 C14 C 0.144576200 0.062896450 0.613502790 C15 C 0.021571570 0.006734370 0.307834460 C16 C 0.064581040 0.040925050 0.268694140 C17 C -0.062808430 0.324914470 0.305025340 C18 C 0.104118960 0.132524060 0.332074360 C19 C 0.002016680 0.310382050 0.366408140 C20 C 0.103287630 0.071602320 0.497794480 C21 C -0.171174940 0.248752390 0.176522330 C22 C 0.066193470 -0.119754450 0.488534780 C23 C -0.077078550 0.128976900 0.240190150 C24 C -0.013820970 0.114635730 0.300052690 C25 C -0.102739650 0.234436850 0.241587770 C26 C -0.150852720 0.445302960 0.247613320 C27 C 0.155153020 -0.240453740 0.786321010 C28 C 0.158950470 0.032114530 0.044657330 C29 C -0.191795240 0.361857510 0.184974040 N1 N 0.188012470 -0.050901210 0.784974140 N2 N 0.191019170 0.166102550 0.194549830 N3 N -0.088195050 0.428597260 0.306251040 H1 H 0.124889850 0.245984810 0.473296520 H2 H 0.215961150 0.014956290 0.829185900 H3 H 0.176507680 0.245299940 0.357471970 H4 H 0.218961830 0.231395120 0.240293280 H5 H 0.038291260 -0.077506670 0.131600250 H6 H 0.174966840 0.133307770 0.662151980 H7 H -0.008897830 -0.063831100 0.259038310 H8 H 0.032428940 0.380751290 0.415106670 H9 H 0.036704460 -0.192039620 0.443225710 H10 H -0.109061940 0.061024440 0.190550960 H11 H -0.059536230 0.493219370 0.351700620 H12 H -0.241108570 0.377723130 0.139534480 H13 H 0.163367860 -0.002533440 -0.022274080 H14 H 0.158979210 -0.316832680 0.832970250 H15 H 0.229498600 0.158680100 0.096976560 H16 H 0.225220260 -0.148096230 0.931732450 H17 H -0.165297330 0.529840260 0.254900280 O1 O 0.076333760 -0.320562140 0.611393820 O2 O -0.206764320 0.170897380 0.120731430 O3 O 0.079420320 -0.098141990 0.006217330 #END data_TH1_02430 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 -x,-y,-z 4 +x,-y,1/2+z _cell_length_a 14.9218 _cell_length_b 11.1892 _cell_length_c 39.3079 _cell_angle_alpha 90.0 _cell_angle_beta 147.7416 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.517830370 0.528557900 0.832550770 C2 C 0.774902050 1.005062790 0.889450970 C3 C 0.080397930 0.533786040 0.627424140 C4 C 0.766919820 0.665655100 0.896048550 C5 C 0.824729390 0.782866230 0.908582150 C6 C 0.018109850 0.351399910 0.560799730 C7 C 0.256646450 0.618511110 0.727808710 C8 C -0.072904730 0.541390340 0.556725460 C9 C 0.715364900 0.881054260 0.876625040 C10 C 0.192228070 0.436947460 0.660347810 C11 C 1.049991180 0.915747720 0.965754060 C12 C 0.547098200 0.860716970 0.831870680 C13 C 0.443570430 0.539780000 0.844401990 C14 C 0.337207930 0.430644980 0.727397370 C15 C 0.313144780 0.708510870 0.772834570 C16 C 0.490454050 0.746380500 0.819575090 C17 C 0.396960650 0.488394920 0.887997410 C18 C 0.601591060 0.648563400 0.852002140 C19 C 0.476307750 0.465600800 0.882066500 C20 C 0.367916910 0.520768360 0.760286880 C21 C 0.201528150 0.610359750 0.861851240 C22 C 0.115202400 0.624510450 0.662365970 C23 C 0.255021420 0.659650620 0.817817940 C24 C 0.332344110 0.637536160 0.811970930 C25 C 0.285935990 0.585439840 0.855958540 C26 C 0.352087900 0.435314550 0.932177410 C27 C -0.094444510 0.441970890 0.526255750 C28 C 0.951454990 1.013986170 0.936709860 C29 C 0.244077200 0.527032010 0.902673320 N1 N 0.157646780 0.347801590 0.625832020 N2 N 0.990243140 0.803154620 0.952588530 N3 N 0.427127770 0.415509680 0.925493060 H1 H 0.603632170 0.453122110 0.857581500 H2 H 0.237834820 0.278592600 0.649487590 H3 H 0.852341610 0.590489940 0.920968940 H4 H 1.068273780 0.732766270 0.975396180 H5 H 0.466089650 0.938180520 0.808073630 H6 H 0.422708830 0.355522420 0.752350130 H7 H 0.227470000 0.783832140 0.747838100 H8 H 0.561770840 0.390463950 0.906989170 H9 H 0.026647590 0.697844780 0.635612510 H10 H 0.168909770 0.733601730 0.793774400 H11 H 0.506613160 0.346121210 0.948374330 H12 H 0.186707330 0.540340880 0.908906050 H13 H 1.002444590 1.101888480 0.948155280 H14 H -0.203640820 0.442262300 0.474844370 H15 H 1.181408780 0.920612710 1.000982010 H16 H 0.004223360 0.276794810 0.539008800 H17 H 0.385211900 0.372514270 0.962678870 O1 O -0.171916280 0.625102950 0.527148810 O2 O 0.104282920 0.694497360 0.834283740 O3 O 0.681489610 1.091838690 0.862068780 #END data_TH1_02431 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 +z,+x,+y 3 +y,+z,+x 4 -x,-y,-z 5 -z,-x,-y 6 -y,-z,-x _cell_length_a 18.7429 _cell_length_b 18.7429 _cell_length_c 18.7429 _cell_angle_alpha 114.0531 _cell_angle_beta 114.0531 _cell_angle_gamma 114.0531 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.572447850 0.088330770 0.310752440 C2 C 0.445354490 -0.205646700 -0.091254050 C3 C 0.599007450 -0.060685370 0.432091010 C4 C 0.601809870 0.058357140 0.181599540 C5 C 0.568511260 -0.015647680 0.083134490 C6 C 0.782334730 0.057775450 0.640592910 C7 C 0.503185190 -0.066874260 0.292537790 C8 C 0.602632630 -0.117311090 0.468576920 C9 C 0.481201990 -0.126843730 0.012798960 C10 C 0.685861190 0.050252890 0.500798730 C11 C 0.590933440 -0.049743390 -0.040777970 C12 C 0.427405220 -0.163344130 0.042070480 C13 C 0.467928050 0.059496390 0.273669720 C14 C 0.681544650 0.103127090 0.465357520 C15 C 0.410841510 -0.116787800 0.182177120 C16 C 0.459795380 -0.091233160 0.138141620 C17 C 0.352875890 0.090653860 0.260798850 C18 C 0.547592050 0.020224580 0.208040390 C19 C 0.455308710 0.130575280 0.302296330 C20 C 0.590959210 0.044568410 0.362348660 C21 C 0.156338290 -0.063163750 0.146891930 C22 C 0.507538270 -0.118344710 0.327268480 C23 C 0.280168130 -0.090759090 0.163378950 C24 C 0.380085420 -0.051939570 0.203807260 C25 C 0.264734080 -0.020129590 0.191155070 C26 C 0.239111130 0.123691230 0.249076710 C27 C 0.701674750 -0.048622280 0.578638020 C28 C 0.507676300 -0.157602510 -0.111988320 C29 C 0.151086140 0.018185240 0.181804570 N1 N 0.775770280 0.106782070 0.603910050 N2 N 0.621313320 0.020031890 0.054123120 N3 N 0.337446820 0.159969550 0.288000380 H1 H 0.640195740 0.174315180 0.364652740 H2 H 0.837822480 0.186155780 0.652936840 H3 H 0.669289990 0.144010450 0.235313190 H4 H 0.683768220 0.099629820 0.104575360 H5 H 0.360517900 -0.249426430 -0.013821350 H6 H 0.749007520 0.188772800 0.519018090 H7 H 0.343201630 -0.202642970 0.128361920 H8 H 0.522809040 0.216218450 0.355992610 H9 H 0.442040560 -0.203638610 0.276355980 H10 H 0.210710140 -0.175573720 0.109607140 H11 H 0.400627850 0.239207550 0.337845910 H12 H 0.074380890 -0.008006820 0.152384920 H13 H 0.485598140 -0.210722290 -0.186410880 H14 H 0.709295320 -0.085047870 0.609984680 H15 H 0.638146930 -0.012585720 -0.054791260 H16 H 0.856490830 0.110075040 0.722523080 H17 H 0.236768220 0.185276220 0.275884650 O1 O 0.527749490 -0.213989130 0.409873840 O2 O 0.078492130 -0.159474060 0.086086430 O3 O 0.369438550 -0.302909290 -0.153652200 #END data_TH1_02432 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,1/2+z 3 1/2-x,1/2+y,1/2+z 4 1/2+x,1/2-y,+z _cell_length_a 12.3485 _cell_length_b 19.9194 _cell_length_c 10.6795 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.692653270 0.650252790 0.125055840 C2 C 0.254762260 0.551236780 0.191600280 C3 C 0.866670820 0.462473370 0.122791150 C4 C 0.492354190 0.648632060 0.053195070 C5 C 0.386943140 0.623439800 0.072375430 C6 C 1.013959540 0.431425100 -0.066339970 C7 C 0.738467900 0.540169480 0.213214700 C8 C 0.923796690 0.396814670 0.127977020 C9 C 0.365596590 0.578135530 0.170455890 C10 C 0.886070860 0.508224990 0.024893340 C11 C 0.199661840 0.619357780 0.011066850 C12 C 0.451031250 0.558233010 0.249362470 C13 C 0.719361750 0.679454010 0.253668140 C14 C 0.831452350 0.570350220 0.020925400 C15 C 0.655333340 0.566564950 0.307009750 C16 C 0.553964030 0.582766710 0.230779800 C17 C 0.779616360 0.762065010 0.401873170 C18 C 0.574302690 0.628238550 0.131940760 C19 C 0.759123840 0.742813000 0.277051710 C20 C 0.758700210 0.585663570 0.114382970 C21 C 0.781093080 0.737035970 0.633231950 C22 C 0.791854550 0.479558780 0.216937420 C23 C 0.719148020 0.652889290 0.474344960 C24 C 0.699104700 0.634011380 0.352577030 C25 C 0.759793800 0.717296270 0.501227230 C26 C 0.840310450 0.845535380 0.548658550 C27 C 0.999046390 0.385217090 0.025087520 C28 C 0.173685730 0.575700540 0.103542160 C29 C 0.823030390 0.804942780 0.648421840 N1 N 0.959740430 0.491270320 -0.067625980 N2 N 0.302709610 0.642922690 -0.005143450 N3 N 0.819627110 0.825412910 0.428612720 H1 H 0.708298320 0.685331970 0.048777840 H2 H 0.973497940 0.524083020 -0.137585440 H3 H 0.507973630 0.683572800 -0.022774680 H4 H 0.318169100 0.675340590 -0.075267850 H5 H 0.431952700 0.523294610 0.323990770 H6 H 0.847009950 0.605307340 -0.055035240 H7 H 0.639713150 0.531534600 0.383165980 H8 H 0.774705470 0.777740790 0.201050870 H9 H 0.778732900 0.443253450 0.291012050 H10 H 0.704753460 0.619603260 0.552901830 H11 H 0.833752600 0.857364700 0.357376600 H12 H 0.840206220 0.822327140 0.742285470 H13 H 0.091392130 0.557966980 0.113935130 H14 H 1.043164680 0.338319900 0.023481080 H15 H 0.140539090 0.638090500 -0.055212860 H16 H 1.069503430 0.423700890 -0.143508100 H17 H 0.871418020 0.896126730 0.558100340 O1 O 0.907974400 0.356241960 0.212530150 O2 O 0.764369470 0.698719680 0.721148080 O3 O 0.234520470 0.511679610 0.276566360 #END data_TH1_02433 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,1/2+y,1/2-z 4 1/2-x,-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,1/2-y,1/2+z 8 1/2+x,+y,1/2-z _cell_length_a 14.2066 _cell_length_b 21.4573 _cell_length_c 18.2071 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.683388400 0.973397230 0.370442440 C2 C 0.932831540 1.084855220 0.155213540 C3 C 0.788647220 1.060872050 0.567326510 C4 C 0.705107390 1.032518830 0.247590980 C5 C 0.768015360 1.059102320 0.196537700 C6 C 0.668286680 1.120226170 0.665951980 C7 C 0.810411290 1.003398710 0.454530880 C8 C 0.829805140 1.090031310 0.634095960 C9 C 0.865810260 1.056985970 0.208663660 C10 C 0.691152330 1.062975370 0.553808140 C11 C 0.793681220 1.113947900 0.083100710 C12 C 0.900117930 1.027925650 0.272571800 C13 C 0.720791100 0.906836930 0.376354890 C14 C 0.652887890 1.035158270 0.490317000 C15 C 0.863834210 0.968868750 0.394146400 C16 C 0.838824550 1.001957710 0.322461540 C17 C 0.713921780 0.795016890 0.377195720 C18 C 0.740775140 1.004399280 0.309619680 C19 C 0.668358570 0.853103330 0.370322800 C20 C 0.712378680 1.005841850 0.441613920 C21 C 0.860324080 0.730894440 0.397368480 C22 C 0.847632620 1.030571910 0.516530070 C23 C 0.863181250 0.847605860 0.395923370 C24 C 0.818829680 0.904339770 0.389234170 C25 C 0.811506030 0.791878920 0.390023870 C26 C 0.705426770 0.683080080 0.377840980 C27 C 0.761317600 1.119872130 0.682214730 C28 C 0.888415730 1.113511390 0.091446000 C29 C 0.798962930 0.676801550 0.390189370 N1 N 0.633281430 1.092828900 0.603895520 N2 N 0.734459070 1.087744880 0.133604680 N3 N 0.663249100 0.740098100 0.371422610 H1 H 0.607746110 0.975298200 0.360507320 H2 H 0.563542180 1.094277070 0.594113360 H3 H 0.629756800 1.034403770 0.237717190 H4 H 0.664457700 1.089208480 0.125041630 H5 H 0.975763440 1.027077440 0.280306110 H6 H 0.577546830 1.037040340 0.480398020 H7 H 0.939361820 0.966975260 0.404069080 H8 H 0.593013190 0.855013220 0.360431460 H9 H 0.922361050 1.029760460 0.528524740 H10 H 0.938181550 0.843608900 0.405813200 H11 H 0.593431590 0.742453250 0.362243710 H12 H 0.830254040 0.631033610 0.395012480 H13 H 0.933408990 1.134642780 0.050506960 H14 H 0.786844580 1.141965400 0.731752870 H15 H 0.759417200 1.135001950 0.036101750 H16 H 0.616365410 1.142155890 0.701025060 H17 H 0.658733250 0.643445720 0.372352440 O1 O 0.914623920 1.088710820 0.646852490 O2 O 0.945338450 0.727180420 0.408582730 O3 O 1.018330720 1.083505850 0.164808680 #END data_TH1_02434 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 +x,-y,1/2+z _cell_length_a 10.9932 _cell_length_b 11.3366 _cell_length_c 22.5114 _cell_angle_alpha 90.0 _cell_angle_beta 95.2424 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.301151590 0.613074570 0.601521220 C2 C 0.487468930 1.077147280 0.669352530 C3 C -0.057491730 0.707989070 0.522126940 C4 C 0.472582230 0.769531530 0.600325920 C5 C 0.514760620 0.882978840 0.617648450 C6 C -0.144826670 0.627290500 0.409245190 C7 C 0.104203410 0.714426250 0.602271450 C8 C -0.182030950 0.744204160 0.497520240 C9 C 0.443935760 0.957338330 0.650829110 C10 C 0.015279460 0.634600550 0.489444600 C11 C 0.670025310 1.032545100 0.618368080 C12 C 0.330157970 0.916926240 0.666540240 C13 C 0.275239440 0.559201650 0.661276880 C14 C 0.133239000 0.600796280 0.513219810 C15 C 0.168486600 0.748805850 0.662829520 C16 C 0.288843130 0.806230680 0.649670220 C17 C 0.282939880 0.414057810 0.739225960 C18 C 0.360872800 0.732434160 0.616360220 C19 C 0.315092690 0.450957520 0.682925520 C20 C 0.176337600 0.640685420 0.568986920 C21 C 0.176734330 0.448628670 0.832300690 C22 C -0.010907320 0.747325590 0.578996410 C23 C 0.171874330 0.596743720 0.749554900 C24 C 0.203161610 0.632900260 0.694612840 C25 C 0.211213940 0.486600340 0.772875550 C26 C 0.291815740 0.267486050 0.816731390 C27 C -0.219433350 0.697604540 0.438317300 C28 C 0.606487320 1.108367820 0.650278960 C29 C 0.223140360 0.332930500 0.851329330 N1 N -0.030810070 0.596031890 0.433490140 N2 N 0.626678640 0.923000420 0.602240040 N3 N 0.321511100 0.305706070 0.762287740 H1 H 0.356761920 0.556178940 0.575818660 H2 H 0.021416600 0.543525230 0.410183510 H3 H 0.527943680 0.712832420 0.574722450 H4 H 0.677200770 0.869649100 0.578494390 H5 H 0.277826430 0.976287920 0.692087970 H6 H 0.188663860 0.544125460 0.487634200 H7 H 0.112956380 0.805619560 0.688489080 H8 H 0.370476750 0.394303090 0.657310730 H9 H -0.069194310 0.803713250 0.603021950 H10 H 0.116776640 0.650513320 0.776551730 H11 H 0.372824190 0.253942000 0.738133730 H12 H 0.201180540 0.300238370 0.894203710 H13 H 0.643249490 1.194462420 0.662353560 H14 H -0.309161140 0.720774000 0.417938120 H15 H 0.758570710 1.054170700 0.603811660 H16 H -0.171021060 0.591841040 0.365247860 H17 H 0.327095440 0.181355180 0.830116370 O1 O -0.246871440 0.808160210 0.525313040 O2 O 0.114235490 0.510589540 0.862312190 O3 O 0.427047850 1.143308080 0.698275980 #END data_TH1_02435 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,+y,1/2-z 4 1/2-x,1/2-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,-y,1/2+z 8 1/2+x,1/2+y,1/2-z _cell_length_a 20.0363 _cell_length_b 11.1961 _cell_length_c 23.8731 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.684789750 0.657563390 0.644716210 C2 C 0.660209030 0.385164830 0.850309600 C3 C 0.531125050 0.920999670 0.672195230 C4 C 0.740628790 0.563705370 0.732097440 C5 C 0.732633650 0.497187620 0.781798140 C6 C 0.556479710 1.164289980 0.659455860 C7 C 0.570642420 0.717299460 0.669024460 C8 C 0.475782290 1.006809700 0.682338530 C9 C 0.669251710 0.455403590 0.797991590 C10 C 0.595043170 0.960978050 0.656491800 C11 C 0.780948680 0.407703790 0.863910940 C12 C 0.613795090 0.480931600 0.763859320 C13 C 0.653607810 0.574516580 0.601208430 C14 C 0.647151670 0.878808230 0.646971740 C15 C 0.567101050 0.581369690 0.673713760 C16 C 0.621503560 0.545844090 0.715338480 C17 C 0.646484750 0.462684390 0.515582700 C18 C 0.685431070 0.587270460 0.699555770 C19 C 0.682101940 0.540258450 0.551236550 C20 C 0.634598700 0.758630470 0.653270000 C21 C 0.544736670 0.338938180 0.493488530 C22 C 0.519843200 0.797627680 0.678296370 C23 C 0.554974220 0.457369310 0.582085920 C24 C 0.589662150 0.533081910 0.616935430 C25 C 0.582768650 0.420771510 0.530744950 C26 C 0.640397700 0.351395400 0.429571960 C27 C 0.493925960 1.131795980 0.674632320 C28 C 0.721444260 0.364935120 0.881866870 C29 C 0.578985120 0.307872170 0.441636320 N1 N 0.605995670 1.082443240 0.650522220 N2 N 0.787113760 0.471950600 0.815479070 N3 N 0.673707740 0.426525940 0.465029370 H1 H 0.734123970 0.689508060 0.632562030 H2 H 0.651769100 1.110850230 0.639282090 H3 H 0.789760130 0.595544680 0.719976450 H4 H 0.832417820 0.501942410 0.803813050 H5 H 0.565685400 0.447510970 0.777489060 H6 H 0.696300300 0.910586500 0.634864770 H7 H 0.517840730 0.549481310 0.685852130 H8 H 0.731241620 0.572100400 0.539140890 H9 H 0.470092170 0.769728080 0.690424670 H10 H 0.505836740 0.423539140 0.592540970 H11 H 0.719304960 0.456626600 0.454264210 H12 H 0.553909800 0.248590610 0.412712050 H13 H 0.718191690 0.314398150 0.920380350 H14 H 0.455828010 1.198692730 0.681398060 H15 H 0.826965100 0.393564160 0.886783050 H16 H 0.570887720 1.256677630 0.653532050 H17 H 0.666618720 0.329319010 0.391268340 O1 O 0.419714060 0.973724010 0.696072050 O2 O 0.489114450 0.301447040 0.505950670 O3 O 0.605358680 0.347980650 0.865156020 #END data_TH1_02436 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,-z _cell_length_a 30.3798 _cell_length_b 11.431 _cell_length_c 14.2055 _cell_angle_alpha 90.0 _cell_angle_beta 39.9948 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.023037580 0.752237460 0.253115200 C2 C -0.093139080 1.212131780 0.508424570 C3 C 0.167251250 0.737532110 0.246588340 C4 C -0.084107600 0.883257610 0.449520200 C5 C -0.110402420 0.996422330 0.508522420 C6 C 0.171615180 0.546848780 0.361609620 C7 C 0.116810730 0.832875730 0.194256450 C8 C 0.218307010 0.738325400 0.240609380 C9 C -0.066004620 1.092391600 0.447150870 C10 C 0.121947190 0.642941470 0.308742550 C11 C -0.207457140 1.123527560 0.687614010 C12 C 0.005168280 1.073929670 0.325815650 C13 C 0.068772160 0.772134300 0.092413800 C14 C 0.073745170 0.643108690 0.313808340 C15 C 0.106194070 0.928154500 0.137666970 C16 C 0.030923790 0.963541860 0.268088290 C17 C 0.114270070 0.737134290 -0.136636770 C18 C -0.014225190 0.867919630 0.330753840 C19 C 0.068528680 0.707106340 0.011211430 C20 C 0.071612140 0.737329050 0.256968600 C21 C 0.208004290 0.864585590 -0.356307170 C22 C 0.163824970 0.832559230 0.189401520 C23 C 0.158573810 0.896886860 -0.114701750 C24 C 0.113968180 0.867703020 0.029612590 C25 C 0.159538950 0.832096490 -0.200505730 C26 C 0.159098650 0.700497800 -0.364986370 C27 C 0.216604500 0.634952170 0.303412920 C28 C -0.167618240 1.219465500 0.633851470 C29 C 0.203911920 0.790692940 -0.433024620 N1 N 0.125438770 0.549549740 0.364937260 N2 N -0.180419510 1.014855020 0.627946150 N3 N 0.115340750 0.673526070 -0.221350410 H1 H -0.011821360 0.678493100 0.301515140 H2 H 0.092973980 0.481959660 0.409357360 H3 H -0.118811610 0.809778060 0.497699610 H4 H -0.212092350 0.946059470 0.671689070 H5 H 0.037973830 1.149602650 0.281112850 H6 H 0.039012700 0.569673040 0.362008190 H7 H 0.141000150 1.001786180 0.089348110 H8 H 0.033803130 0.633651800 0.059452120 H9 H 0.199405030 0.904014190 0.142297100 H10 H 0.194059170 0.969466880 -0.167097840 H11 H 0.082905520 0.605611720 -0.175425970 H12 H 0.237887290 0.809821120 -0.546818310 H13 H -0.190556160 1.304274280 0.683490970 H14 H 0.252515750 0.630237770 0.302420260 H15 H -0.262863950 1.127265410 0.780679950 H16 H 0.169589460 0.469381440 0.408753220 H17 H 0.155319160 0.644655810 -0.420178570 O1 O 0.258233250 0.819983940 0.186906840 O2 O 0.247885000 0.947050260 -0.414008460 O3 O -0.055271050 1.296919750 0.456500890 #END data_TH1_02437 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,-y,1/2-z 3 -x,1/2+y,1/2-z 4 1/2-x,1/2-y,+z 5 -x,-y,-z 6 1/2-x,+y,1/2+z 7 +x,1/2-y,1/2+z 8 1/2+x,1/2+y,-z _cell_length_a 12.3648 _cell_length_b 34.0138 _cell_length_c 20.8169 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.846921940 0.932545700 0.814654850 C2 C 1.212969780 0.840866740 0.903547830 C3 C 0.935542030 0.947188150 0.615657810 C4 C 0.920044040 0.871166460 0.874103840 C5 C 1.011082330 0.849697140 0.894916740 C6 C 0.791089300 0.929836400 0.516838640 C7 C 0.974311530 0.950500450 0.729250170 C8 C 0.971550080 0.952941290 0.548152930 C9 C 1.116353350 0.863254080 0.881838620 C10 C 0.830974010 0.933304310 0.629768190 C11 C 1.084929240 0.793418210 0.949380910 C12 C 1.129647190 0.898606970 0.847623650 C13 C 0.868957450 0.973065710 0.843474060 C14 C 0.797682990 0.927964070 0.693960200 C15 C 1.040637470 0.958238160 0.789859280 C16 C 1.040888120 0.919599000 0.827270460 C17 C 0.830652330 1.032161820 0.902344980 C18 C 0.935612900 0.905658500 0.840725230 C19 C 0.797465580 0.995129110 0.879153680 C20 C 0.869075530 0.936541200 0.742759390 C21 C 0.971125950 1.085432300 0.913493730 C22 C 1.006662360 0.955696370 0.666568980 C23 C 1.006447670 1.023194460 0.852698200 C24 C 0.974195470 0.987044500 0.830021300 C25 C 0.935222930 1.046425350 0.889293190 C26 C 0.790554320 1.091115020 0.961509150 C27 C 0.890420810 0.943079690 0.499985320 C28 C 1.188253300 0.804806900 0.938401750 C29 C 0.889883290 1.106541700 0.950689430 N1 N 0.761164740 0.924955070 0.579564910 N2 N 0.998252520 0.814891630 0.928584140 N3 N 0.760731950 1.055090450 0.938365440 H1 H 0.765717340 0.921774490 0.825046550 H2 H 0.686380680 0.915024590 0.589772020 H3 H 0.839144090 0.860447410 0.884442860 H4 H 0.922854650 0.805245260 0.937885310 H5 H 1.211729600 0.908245410 0.838320540 H6 H 0.716804920 0.917235680 0.704334030 H7 H 1.121719520 0.968991290 0.779478930 H8 H 0.716582940 0.984392690 0.889492360 H9 H 1.086593870 0.966336770 0.654109050 H10 H 1.086378090 1.035008820 0.843482570 H11 H 0.685946180 1.044826660 0.947645920 H12 H 0.911048640 1.135129540 0.969647160 H13 H 1.255124000 0.787172620 0.955475570 H14 H 0.911673550 0.946628550 0.449921510 H15 H 1.064989800 0.766731330 0.975184860 H16 H 0.729771300 0.922363190 0.481740210 H17 H 0.729154270 1.106358230 0.989024480 O1 O 1.062394940 0.965007920 0.534863190 O2 O 1.061949800 1.098390420 0.902612810 O3 O 1.305410120 0.852190700 0.892601470 #END data_TH1_02438 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,-z _cell_length_a 28.2187 _cell_length_b 10.9809 _cell_length_c 14.966 _cell_angle_alpha 90.0 _cell_angle_beta 42.1953 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.155769700 0.570267600 0.970034680 C2 C 0.179471210 0.429696700 0.564598830 C3 C -0.022067500 0.814382220 1.201758070 C4 C 0.165198570 0.399780860 0.837877850 C5 C 0.170942270 0.369228980 0.738635150 C6 C -0.137838240 0.790574810 1.477017300 C7 C 0.092462380 0.743790190 0.993534560 C8 C -0.081520430 0.901790680 1.275307790 C9 C 0.173413260 0.460811190 0.669459170 C10 C -0.023781490 0.721426160 1.268868730 C11 C 0.179796210 0.215969720 0.612024430 C12 C 0.170062600 0.583614550 0.700685940 C13 C 0.218267540 0.656503990 0.895020410 C14 C 0.032897510 0.639054390 1.198119100 C15 C 0.160227690 0.741265530 0.843637960 C16 C 0.164453150 0.613603190 0.797520320 C17 C 0.323162230 0.736722230 0.816572160 C18 C 0.162028990 0.520746320 0.866235730 C19 C 0.268616820 0.649446080 0.890820060 C20 C 0.090076950 0.650857980 1.062139820 C21 C 0.383488050 0.922270780 0.669081930 C22 C 0.037096040 0.824107240 1.062751640 C23 C 0.274001300 0.834537430 0.753898740 C24 C 0.220724100 0.749437940 0.826320130 C25 C 0.326220260 0.829728860 0.747703150 C26 C 0.428156480 0.815539970 0.739165590 C27 C -0.139515330 0.881929270 1.418589480 C28 C 0.182431220 0.299516810 0.541848490 C29 C 0.434155280 0.907222990 0.670723800 N1 N -0.082076640 0.712080750 1.405668940 N2 N 0.174233320 0.248456850 0.707710460 N3 N 0.374620200 0.732227290 0.810303750 H1 H 0.153897660 0.498585580 1.023023740 H2 H -0.083190960 0.645500430 1.453485750 H3 H 0.163330010 0.328408570 0.890685680 H4 H 0.172452460 0.183076760 0.757338130 H5 H 0.172082850 0.651947750 0.645652930 H6 H 0.031055810 0.567639190 1.250858220 H7 H 0.162091190 0.812838470 0.790736130 H8 H 0.266734130 0.578038570 0.943619810 H9 H 0.036803160 0.896647030 1.014034770 H10 H 0.277835720 0.907253870 0.699797120 H11 H 0.372328620 0.665600610 0.859659580 H12 H 0.477121830 0.971725130 0.615379360 H13 H 0.186835090 0.270926460 0.466765460 H14 H -0.184406530 0.942544840 1.477772200 H15 H 0.181934990 0.118886890 0.596506320 H16 H -0.180418050 0.774408970 1.583293760 H17 H 0.465279490 0.802903640 0.741548970 O1 O -0.081028950 0.983431630 1.218598960 O2 O 0.387059710 1.004083260 0.608385250 O3 O 0.181680700 0.508217240 0.503201990 #END data_TH1_02439 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,+y,1/2-z 4 1/2-x,1/2-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,-y,1/2+z 8 1/2+x,1/2+y,1/2-z _cell_length_a 10.399 _cell_length_b 23.7284 _cell_length_c 24.8718 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.418691270 0.220160230 0.482009920 C2 C 0.059978480 0.090617120 0.610861690 C3 C 0.154369590 0.296914510 0.370175120 C4 C 0.330968890 0.192610860 0.575856420 C5 C 0.242245450 0.160447880 0.605793680 C6 C 0.156416330 0.412653400 0.350989350 C7 C 0.242040260 0.216299100 0.416783020 C8 C 0.060511840 0.320497730 0.331080630 C9 C 0.153983910 0.124738740 0.579716000 C10 C 0.242626110 0.331956050 0.397066920 C11 C 0.155734050 0.132874440 0.691520430 C12 C 0.155392320 0.121532670 0.523222500 C13 C 0.484653150 0.174881630 0.448158240 C14 C 0.331214690 0.309135590 0.434052280 C15 C 0.256545740 0.154483240 0.432840130 C16 C 0.241913740 0.152894520 0.493938140 C17 C 0.660751240 0.123355760 0.409627460 C18 C 0.330041460 0.188587150 0.520625020 C19 C 0.615294570 0.167408740 0.442586650 C20 C 0.330163710 0.251956570 0.443514490 C21 C 0.620914470 0.040908820 0.347926770 C22 C 0.155650020 0.238646040 0.380696280 C23 C 0.441153240 0.096205030 0.389280790 C24 C 0.396613130 0.139180740 0.421430360 C25 C 0.574109360 0.087504970 0.382789090 C26 C 0.838546430 0.072351620 0.371473090 C27 C 0.069086330 0.381329070 0.323800090 C28 C 0.068390300 0.097750880 0.668957880 C29 C 0.760461120 0.036410790 0.344567170 N1 N 0.241133670 0.389282370 0.386631540 N2 N 0.240611440 0.163525800 0.661392860 N3 N 0.791540740 0.114695790 0.403158410 H1 H 0.486657880 0.247693670 0.502621730 H2 H 0.304370360 0.414276870 0.405918200 H3 H 0.398682480 0.220042810 0.596371250 H4 H 0.303845930 0.189106550 0.679968050 H5 H 0.086216250 0.093657960 0.504359630 H6 H 0.398932050 0.336544760 0.454592730 H7 H 0.188674710 0.126994790 0.412259530 H8 H 0.682968590 0.194843960 0.463120320 H9 H 0.086493320 0.212812120 0.359341180 H10 H 0.376967110 0.067888750 0.368078080 H11 H 0.853362300 0.140398970 0.422399350 H12 H 0.800593140 0.003326550 0.319804800 H13 H 0.002504990 0.074064570 0.693887590 H14 H 0.003327190 0.401067630 0.295864200 H15 H 0.163430440 0.138715090 0.734593080 H16 H 0.164221770 0.457886090 0.346108500 H17 H 0.942417620 0.069665370 0.369468980 O1 O -0.017222180 0.290647500 0.307239620 O2 O 0.546916170 0.009212130 0.324177260 O3 O -0.017767320 0.059251800 0.588869510 #END data_TH1_02440 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,1/2+z 3 1/2-x,+y,1/2+z 4 1/2+x,-y,+z _cell_length_a 11.5864 _cell_length_b 14.8321 _cell_length_c 22.0142 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.293682120 0.752990250 0.855117220 C2 C 0.167780550 0.405412470 0.754271190 C3 C -0.042828440 0.876506250 0.865391950 C4 C 0.304017110 0.578736610 0.860374910 C5 C 0.271598280 0.495537340 0.834510170 C6 C -0.121375250 0.957144720 0.972035130 C7 C 0.107268030 0.796840990 0.811386180 C8 C -0.159769750 0.917813740 0.865665660 C9 C 0.202504570 0.492745870 0.781956970 C10 C 0.027214830 0.877806320 0.917622040 C11 C 0.277261000 0.333481760 0.836467080 C12 C 0.166066180 0.574272560 0.755475490 C13 C 0.349633830 0.800693650 0.801123910 C14 C 0.137974770 0.838440440 0.916844250 C15 C 0.165912390 0.749673210 0.757973620 C16 C 0.197619170 0.655537350 0.780658120 C17 C 0.495155150 0.883445450 0.747043840 C18 C 0.267039200 0.657393300 0.833437710 C19 C 0.455900720 0.842270480 0.800950350 C20 C 0.176736030 0.798614750 0.864149200 C21 C 0.467411160 0.925351610 0.637041670 C22 C -0.000810320 0.835299700 0.812228490 C23 C 0.318716040 0.839136330 0.695752970 C24 C 0.280261010 0.798918630 0.748325550 C25 C 0.426924460 0.882158310 0.694153390 C26 C 0.642012910 0.966359550 0.693759390 C27 C -0.193021370 0.958211100 0.923424960 C28 C 0.211026230 0.326074240 0.786016690 C29 C 0.580719340 0.967540420 0.641375770 N1 N -0.014371310 0.918404320 0.969873970 N2 N 0.307303690 0.415196620 0.860477810 N3 N 0.601600890 0.925842170 0.745335310 H1 H 0.347238250 0.754380410 0.895841040 H2 H 0.035893560 0.919258090 1.007193150 H3 H 0.357359140 0.580151640 0.900939730 H4 H 0.356731760 0.417353160 0.898081660 H5 H 0.112947900 0.569832190 0.715050890 H6 H 0.191350870 0.839808860 0.957397440 H7 H 0.112429540 0.748284590 0.717314210 H8 H 0.509221950 0.843648300 0.841523340 H9 H -0.056830520 0.835424680 0.772790380 H10 H 0.268262260 0.839322670 0.654285800 H11 H 0.650278230 0.926682740 0.783233110 H12 H 0.615048870 1.000165340 0.601324390 H13 H 0.188721630 0.260435780 0.768123620 H14 H -0.277190310 0.989394450 0.926570360 H15 H 0.310187700 0.275319300 0.860655200 H16 H -0.144570210 0.986807120 1.015308560 H17 H 0.726318090 0.997334310 0.697845750 O1 O -0.222155540 0.917351340 0.820600470 O2 O 0.409181730 0.924977640 0.590460920 O3 O 0.107550280 0.401563520 0.708473220 #END data_TH1_02441 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,+z 3 1/4-x,1/4+y,1/4+z 4 1/4+x,1/4-y,1/4+z 5 +x,1/2+y,1/2+z 6 -x,1/2-y,1/2+z 7 1/4-x,3/4+y,3/4+z 8 1/4+x,3/4-y,3/4+z 9 1/2+x,+y,1/2+z 10 1/2-x,-y,1/2+z 11 3/4-x,1/4+y,3/4+z 12 3/4+x,1/4-y,3/4+z 13 1/2+x,1/2+y,+z 14 1/2-x,1/2-y,+z 15 3/4-x,3/4+y,1/4+z 16 3/4+x,3/4-y,1/4+z _cell_length_a 22.1394 _cell_length_b 30.1695 _cell_length_c 15.8887 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.654911860 0.636525890 0.769018610 C2 C 0.419961980 0.709042730 0.853230510 C3 C 0.638403780 0.630244020 0.498755010 C4 C 0.591253530 0.695514110 0.847481980 C5 C 0.533338140 0.712173730 0.866512010 C6 C 0.726628770 0.665838850 0.393404610 C7 C 0.602108370 0.615478510 0.639345840 C8 C 0.629764020 0.626881440 0.406162530 C9 C 0.481272460 0.691773510 0.833595880 C10 C 0.689858760 0.650884310 0.532969720 C11 C 0.471272490 0.765851150 0.937520900 C12 C 0.487761370 0.654433710 0.781293260 C13 C 0.649053180 0.588079220 0.795761710 C14 C 0.697590140 0.653879590 0.620871490 C15 C 0.559393320 0.598216430 0.707370270 C16 C 0.544250620 0.638129210 0.762649540 C17 C 0.676492630 0.520400500 0.865520330 C18 C 0.596168890 0.658925610 0.796122060 C19 C 0.688508190 0.565227070 0.846812200 C20 C 0.653992890 0.636289160 0.672886870 C21 C 0.611842770 0.452001630 0.851888550 C22 C 0.594639590 0.612583890 0.553536550 C23 C 0.585508090 0.523490190 0.780619570 C24 C 0.597164530 0.567242480 0.762289440 C25 C 0.624982580 0.499257910 0.832597460 C26 C 0.704831020 0.452966320 0.935914040 C27 C 0.678250750 0.646437090 0.356453300 C28 C 0.419424980 0.747809640 0.907959090 C29 C 0.656153420 0.430681330 0.906324210 N1 N 0.732849250 0.668234270 0.478900820 N2 N 0.526811610 0.748921100 0.917948590 N3 N 0.715261750 0.496468170 0.916646620 H1 H 0.694952860 0.652586400 0.794858300 H2 H 0.769631770 0.682987990 0.503519390 H3 H 0.631149190 0.711502400 0.873204910 H4 H 0.564127680 0.763467010 0.941427630 H5 H 0.446803610 0.639491140 0.756951430 H6 H 0.737466600 0.669874200 0.646638140 H7 H 0.519412920 0.582182540 0.681564360 H8 H 0.728390100 0.581233570 0.872535680 H9 H 0.555550540 0.596904760 0.525223270 H10 H 0.546257810 0.506260780 0.756264540 H11 H 0.752091920 0.511662580 0.940134530 H12 H 0.649154230 0.396265940 0.922698110 H13 H 0.376162800 0.761974680 0.924581560 H14 H 0.674631260 0.645069390 0.288619580 H15 H 0.471770840 0.794640670 0.978248650 H16 H 0.763086060 0.680540410 0.357519880 H17 H 0.738224390 0.437686210 0.976419290 O1 O 0.585208450 0.609023910 0.375109990 O2 O 0.567183470 0.432972300 0.823773850 O3 O 0.374020130 0.691730810 0.825126030 #END data_TH1_02442 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 3/4-y,1/4+x,1/4+z 3 -x,1/2-y,+z 4 1/4+y,1/4-x,1/4+z 5 1/2+x,1/2+y,1/2+z 6 1/4-y,3/4+x,3/4+z 7 1/2-x,-y,1/2+z 8 3/4+y,3/4-x,3/4+z 9 -x,-y,-z 10 1/4+y,3/4-x,3/4-z 11 +x,1/2+y,-z 12 3/4-y,3/4+x,3/4-z 13 1/2-x,1/2-y,1/2-z 14 3/4+y,1/4-x,1/4-z 15 1/2+x,+y,1/2-z 16 1/4-y,1/4+x,1/4-z _cell_length_a 17.7831 _cell_length_b 17.7831 _cell_length_c 39.5144 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.212701540 0.043572510 0.445758820 C2 C 0.110281980 -0.084717890 0.318940140 C3 C 0.440894010 -0.038694290 0.446798300 C4 C 0.148769630 0.061537790 0.387425670 C5 C 0.124648670 0.028282660 0.356905730 C6 C 0.562184100 0.057417700 0.458022460 C7 C 0.306856420 -0.056670520 0.441124830 C8 C 0.518050060 -0.070931110 0.446819970 C9 C 0.135486470 -0.049023240 0.351025670 C10 C 0.428871940 0.038571780 0.452305620 C11 C 0.065901160 0.040643830 0.302369680 C12 C 0.170808920 -0.092838100 0.376061070 C13 C 0.173581390 -0.005630100 0.472109290 C14 C 0.355461410 0.068530150 0.452235880 C15 C 0.233406730 -0.099437970 0.435510000 C16 C 0.194390340 -0.060476700 0.405863110 C17 C 0.098737080 -0.033572150 0.521105240 C18 C 0.183159260 0.017220370 0.411449810 C19 C 0.131162000 0.019514070 0.498979000 C20 C 0.295562990 0.021024600 0.446690390 C21 C 0.075563910 -0.167622160 0.539025120 C22 C 0.378545570 -0.085811640 0.441203210 C23 C 0.153113480 -0.135071770 0.488177190 C24 C 0.184806520 -0.083340540 0.466556930 C25 C 0.109477430 -0.111116740 0.515861350 C26 C 0.023615230 -0.060274930 0.570265800 C27 C 0.577624590 -0.016290190 0.452897440 C28 C 0.074602030 -0.033291280 0.295129020 C29 C 0.031748510 -0.135577970 0.566659330 N1 N 0.490339990 0.084801200 0.457803560 N2 N 0.089887080 0.071261820 0.332218400 N3 N 0.055773620 -0.010164310 0.548372710 H1 H 0.204025030 0.103522610 0.450054330 H2 H 0.481607150 0.140069490 0.461739170 H3 H 0.140140260 0.121250910 0.391714110 H4 H 0.082193820 0.126565770 0.336478560 H5 H 0.178328030 -0.152172380 0.370762040 H6 H 0.346791950 0.128241430 0.456513310 H7 H 0.242075410 -0.159296200 0.431219680 H8 H 0.122534670 0.079233010 0.503251790 H9 H 0.389686090 -0.145025630 0.437045900 H10 H 0.160324890 -0.195143570 0.484836370 H11 H 0.048162830 0.045348340 0.552076930 H12 H 0.005604320 -0.173789010 0.584408090 H13 H 0.055024390 -0.055832550 0.271282850 H14 H 0.635077350 -0.036230590 0.453219140 H15 H 0.039528020 0.079699050 0.285002140 H16 H 0.605687540 0.098832610 0.462576220 H17 H -0.008717500 -0.035434660 0.590630650 O1 O 0.529697580 -0.138139240 0.442058640 O2 O 0.084292300 -0.235473640 0.534887970 O3 O 0.119241130 -0.152015660 0.313332300 #END data_TH1_02443 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 27.0869 _cell_length_b 9.727 _cell_length_c 26.2628 _cell_angle_alpha 90.0 _cell_angle_beta 64.5904 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.092780530 0.417112010 0.158909000 C2 C 0.000303220 0.961768580 0.174371320 C3 C 0.189221850 0.484156820 0.251474150 C4 C 0.007684300 0.571347920 0.183261660 C5 C -0.013253060 0.705401370 0.186453140 C6 C 0.181563020 0.309472340 0.338701740 C7 C 0.160504200 0.544499900 0.179076650 C8 C 0.223701030 0.513453320 0.281563150 C9 C 0.021910540 0.819919840 0.171183920 C10 C 0.153407940 0.370943960 0.266433330 C11 C -0.090345420 0.855136680 0.208255950 C12 C 0.078392650 0.798890320 0.152642690 C13 C 0.135675130 0.410879400 0.097720960 C14 C 0.120908720 0.344127570 0.237606210 C15 C 0.158643180 0.627056660 0.130447710 C16 C 0.098899980 0.668129060 0.149503170 C17 C 0.183094730 0.317956550 0.004453630 C18 C 0.063140690 0.554010850 0.164959020 C19 C 0.141077990 0.308128840 0.059613010 C20 C 0.124709020 0.430454570 0.194517590 C21 C 0.263479720 0.442450820 -0.069564230 C22 C 0.192194580 0.570510580 0.207257680 C23 C 0.212458560 0.534340440 0.028371460 C24 C 0.171475590 0.524917180 0.082226590 C25 C 0.219019260 0.430972200 -0.011518840 C26 C 0.229999470 0.223012360 -0.088687210 C27 C 0.216804370 0.416481220 0.326430900 C28 C -0.058798840 0.969560270 0.194215500 C29 C 0.265892640 0.328858370 -0.106752320 N1 N 0.150569760 0.286147740 0.309965960 N2 N -0.068819850 0.726418740 0.204696650 N3 N 0.189653950 0.216381550 -0.034891350 H1 H 0.065170760 0.329104840 0.170842370 H2 H 0.124916530 0.205198450 0.320598560 H3 H -0.019802930 0.483658220 0.195145820 H4 H -0.093905320 0.644330040 0.215603990 H5 H 0.104371140 0.889165560 0.141202010 H6 H 0.093401400 0.256478110 0.249478270 H7 H 0.186210460 0.714932070 0.118536780 H8 H 0.113571980 0.220476230 0.071514280 H9 H 0.220164420 0.656789800 0.196762850 H10 H 0.240778870 0.619994770 0.014761060 H11 H 0.163902810 0.135606430 -0.023370840 H12 H 0.297374050 0.331143510 -0.149582310 H13 H -0.077055900 1.069991330 0.197491180 H14 H 0.240761480 0.432196880 0.349945360 H15 H -0.134310720 0.858888500 0.223070340 H16 H 0.175889080 0.236381860 0.371877310 H17 H 0.231153370 0.137732940 -0.115698710 O1 O 0.255165730 0.611659290 0.269158970 O2 O 0.295226170 0.540149880 -0.084300930 O3 O 0.030290900 1.062938410 0.161263930 #END data_TH1_02444 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 14.8442 _cell_length_b 14.2225 _cell_length_c 36.739 _cell_angle_alpha 90.0 _cell_angle_beta 65.4948 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.267597770 0.558278440 0.884692670 C2 C 0.541694030 0.372793000 0.936775250 C3 C 0.006028180 0.391623590 0.947940610 C4 C 0.396465580 0.569804960 0.915104690 C5 C 0.462334390 0.522168720 0.927441410 C6 C -0.175385710 0.475072320 0.994613840 C7 C 0.179768410 0.407952130 0.904602700 C8 C -0.081080460 0.329839720 0.968906780 C9 C 0.472464950 0.423793850 0.923869420 C10 C -0.002292450 0.490122770 0.951420440 C11 C 0.582587110 0.527349260 0.955520070 C12 C 0.415855620 0.373424600 0.907787350 C13 C 0.302230700 0.524695500 0.841500910 C14 C 0.080798800 0.548032240 0.931400980 C15 C 0.284945140 0.376408510 0.877776200 C16 C 0.351527880 0.419799000 0.895732650 C17 C 0.354492240 0.538630440 0.770500270 C18 C 0.342063700 0.518612150 0.899480780 C19 C 0.323205130 0.580988650 0.808481050 C20 C 0.170400880 0.506771230 0.908347270 C21 C 0.397131630 0.394857120 0.726423710 C22 C 0.098589350 0.351542480 0.924162190 C23 C 0.342223850 0.384666870 0.800626440 C24 C 0.311673080 0.425885460 0.837719710 C25 C 0.364201150 0.440319610 0.766321370 C26 C 0.406652640 0.554209110 0.699462500 C27 C -0.172436490 0.379970510 0.992527780 C28 C 0.595831330 0.432957170 0.952904740 C29 C 0.417502520 0.460180860 0.693375780 N1 N -0.093478030 0.529363460 0.974843300 N2 N 0.518123620 0.571546540 0.943287750 N3 N 0.376162600 0.593218270 0.736687430 H1 H 0.260322640 0.634517100 0.887593790 H2 H -0.099262670 0.599858300 0.977290500 H3 H 0.389194190 0.645743350 0.917990330 H4 H 0.510752500 0.641931740 0.945818180 H5 H 0.425347180 0.297767320 0.905438340 H6 H 0.073587300 0.623975040 0.934282060 H7 H 0.292203710 0.300284330 0.874882540 H8 H 0.315944580 0.656925520 0.811381490 H9 H 0.102544850 0.275504200 0.922093130 H10 H 0.350427670 0.309205660 0.796406270 H11 H 0.369163250 0.663548480 0.739747330 H12 H 0.441751810 0.431455270 0.663553320 H13 H 0.647395730 0.400061590 0.962839540 H14 H -0.238527740 0.338961740 1.008523100 H15 H 0.622143640 0.573179740 0.967410620 H16 H -0.242556260 0.513542450 1.012003910 H17 H 0.421434070 0.603822860 0.675286670 O1 O -0.075329010 0.243816460 0.966257580 O2 O 0.406024280 0.309264220 0.722160580 O3 O 0.551554260 0.287052700 0.933917300 #END data_TH1_02445 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 11.7984 _cell_length_b 14.1932 _cell_length_c 23.8229 _cell_angle_alpha 90.0 _cell_angle_beta 41.8172 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.809797760 0.547020420 0.263972490 C2 C 1.488828680 0.499111740 -0.077057100 C3 C 0.693081860 0.823499840 0.242464740 C4 C 1.025430430 0.445478180 0.128803050 C5 C 1.191828920 0.436414010 0.046060410 C6 C 0.391582370 0.858994140 0.296023100 C7 C 0.875180590 0.713942250 0.224277550 C8 C 0.661165640 0.920510050 0.233156170 C9 C 1.312966060 0.507889040 0.010136730 C10 C 0.574352260 0.750800110 0.277484300 C11 C 1.398941140 0.346110780 -0.081560490 C12 C 1.265784580 0.588754860 0.057972940 C13 C 0.843444810 0.565384310 0.313753590 C14 C 0.605924900 0.659070560 0.286022180 C15 C 1.031315510 0.680147140 0.199027960 C16 C 1.103436640 0.597724120 0.138737830 C17 C 0.814018830 0.544601620 0.424179810 C18 C 0.983012220 0.525422240 0.174066570 C19 C 0.768760570 0.518975610 0.385688290 C20 C 0.754887250 0.641575040 0.259555110 C21 C 0.982413270 0.644130120 0.429756390 C22 C 0.844147220 0.803430140 0.215996850 C23 C 1.007815670 0.662622320 0.316154780 C24 C 0.963791370 0.637708700 0.278503840 C25 C 0.933687700 0.616497690 0.389721360 C26 C 0.782545490 0.522613140 0.535351690 C27 C 0.500356700 0.932017760 0.262910480 C28 C 1.521400240 0.412167970 -0.119805010 C29 C 0.896634880 0.591069290 0.505476300 N1 N 0.425804770 0.770763280 0.303472180 N2 N 1.238618130 0.356924870 -0.001174660 N3 N 0.741266870 0.499341320 0.496586590 H1 H 0.716936520 0.491216050 0.291195360 H2 H 0.341026790 0.718638180 0.328513060 H3 H 0.932893090 0.389910880 0.155942120 H4 H 1.151733740 0.305872970 0.024653720 H5 H 1.361960170 0.642504150 0.028511180 H6 H 0.513464960 0.603463010 0.313134330 H7 H 1.124032990 0.735870270 0.171843460 H8 H 0.676259780 0.463397680 0.412791280 H9 H 0.932957270 0.860926610 0.189303990 H10 H 1.099484070 0.717662890 0.291202390 H11 H 0.655668180 0.447918910 0.521134540 H12 H 0.926598540 0.607855400 0.537581760 H13 H 1.647066700 0.401549820 -0.183484330 H14 H 0.469645270 1.001012920 0.257856840 H15 H 1.420768430 0.281089040 -0.112304730 H16 H 0.271560410 0.866190680 0.318455030 H17 H 0.717560300 0.482448560 0.591497560 O1 O 0.763123580 0.984842040 0.202760580 O2 O 1.086450650 0.706651100 0.400694470 O3 O 1.596251760 0.560662790 -0.109505770 #END data_TH1_02446 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 9.3532 _cell_length_b 19.4685 _cell_length_c 54.8528 _cell_angle_alpha 90.0 _cell_angle_beta 130.9173 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.489238000 1.316990000 0.898472740 C2 C 0.675027610 1.601673330 0.939124340 C3 C 0.923230970 1.216702770 0.989259990 C4 C 0.381676210 1.438062170 0.900269840 C5 C 0.432365870 1.506875420 0.910578140 C6 C 0.835907090 1.112716140 1.012579340 C7 C 0.819076230 1.299644140 0.947756720 C8 C 1.080025020 1.184384110 1.020741710 C9 C 0.619905180 1.529232660 0.928128430 C10 C 0.734515020 1.195559520 0.971473240 C11 C 0.342984090 1.620607580 0.913250700 C12 C 0.756596230 1.481905500 0.935282610 C13 C 0.557455140 1.307556610 0.879877860 C14 C 0.586954860 1.226559470 0.941644610 C15 C 0.836856380 1.357014500 0.930880820 C16 C 0.707382270 1.414723400 0.925242470 C17 C 0.537720090 1.275744250 0.835452680 C18 C 0.518541120 1.392939570 0.907633060 C19 C 0.453249490 1.281039310 0.849230130 C20 C 0.630172880 1.277926570 0.930135520 C21 C 0.816246290 1.291869200 0.838433790 C22 C 0.962915260 1.269327120 0.976864750 C23 C 0.828527020 1.324089410 0.883985460 C24 C 0.746318690 1.329292470 0.897471430 C25 C 0.725668590 1.297204230 0.852712790 C26 C 0.514863160 1.243516230 0.790677880 C27 C 1.020230360 1.130619030 1.030871340 C28 C 0.520612120 1.645410460 0.930194560 C29 C 0.694826900 1.263200220 0.805960880 N1 N 0.695897380 1.143760780 0.983733690 N2 N 0.298165250 1.553563130 0.903580240 N3 N 0.436850760 1.249300680 0.804682990 H1 H 0.343519540 1.300211330 0.884888710 H2 H 0.560764710 1.128712340 0.970966110 H3 H 0.236547250 1.421327500 0.886739440 H4 H 0.164064030 1.537453010 0.891021320 H5 H 0.899705320 1.500722710 0.948833510 H6 H 0.441787120 1.209863500 0.928105550 H7 H 0.982357490 1.373766800 0.944446580 H8 H 0.308110160 1.264326920 0.835706760 H9 H 1.109625750 1.284429350 0.991138060 H10 H 0.972893640 1.340149490 0.896640870 H11 H 0.302388770 1.233976040 0.792376700 H12 H 0.752511170 1.257965210 0.794235080 H13 H 0.551609280 1.698723920 0.937500300 H14 H 1.127742150 1.105087850 1.053590960 H15 H 0.226468580 1.652316360 0.906394320 H16 H 0.788799560 1.072905830 1.019706250 H17 H 0.422554170 1.222114920 0.766556270 O1 O 1.245463750 1.202110730 1.036614330 O2 O 0.979956590 1.310281150 0.853097240 O3 O 0.837793550 1.622156190 0.954460250 #END data_TH1_02447 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,+y,1/2-z 4 1/2-x,1/2-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,-y,1/2+z 8 1/2+x,1/2+y,1/2-z _cell_length_a 25.8879 _cell_length_b 22.7926 _cell_length_c 10.4065 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.312660910 0.162677580 0.251713240 C2 C 0.342617950 0.120544550 0.796241490 C3 C 0.345205550 0.348179290 0.237260670 C4 C 0.355635090 0.102193840 0.433265050 C5 C 0.361943550 0.093330180 0.566439170 C6 C 0.414954560 0.394586580 0.060304760 C7 C 0.301225050 0.263961610 0.326014200 C8 C 0.354544210 0.412552170 0.237702980 C9 C 0.336266150 0.129475520 0.655576480 C10 C 0.370849650 0.311185550 0.149749290 C11 C 0.400454980 0.039187720 0.740121830 C12 C 0.304127180 0.174709240 0.609985040 C13 C 0.253965290 0.160165670 0.237620040 C14 C 0.361691740 0.250204900 0.150176370 C15 C 0.264772510 0.230098700 0.414476660 C16 C 0.297925930 0.183426290 0.480041930 C17 C 0.172555330 0.129487340 0.149757970 C18 C 0.323931670 0.146812070 0.391550730 C19 C 0.226967510 0.126755940 0.150184120 C20 C 0.327230530 0.227302410 0.237612950 C21 C 0.088776420 0.169015140 0.237734480 C22 C 0.310209860 0.323469790 0.325453760 C23 C 0.174811700 0.199395140 0.325473500 C24 C 0.227919560 0.196787250 0.326024710 C25 C 0.146145510 0.165774370 0.237278750 C26 C 0.091459180 0.098172450 0.060299870 C27 C 0.391593770 0.432571450 0.141797350 C28 C 0.376899250 0.072345650 0.830851310 C29 C 0.063714050 0.132134190 0.141803550 N1 N 0.405268780 0.335629020 0.063074490 N2 N 0.393556000 0.048859950 0.611591360 N3 N 0.144242150 0.096455460 0.063067900 H1 H 0.332737470 0.134416560 0.183483780 H2 H 0.423574400 0.309077010 0.000542920 H3 H 0.375626970 0.074054950 0.365270670 H4 H 0.411893620 0.023051940 0.547639680 H5 H 0.284909180 0.201772320 0.681059250 H6 H 0.381680760 0.222037770 0.082232770 H7 H 0.244729710 0.258319830 0.482603460 H8 H 0.246977270 0.098613340 0.082229700 H9 H 0.291091170 0.353128120 0.391551750 H10 H 0.153335560 0.226890250 0.391577820 H11 H 0.163219060 0.070521750 0.000529860 H12 H 0.021978090 0.132542720 0.137214810 H13 H 0.383140140 0.063596350 0.931814190 H14 H 0.400076260 0.478987800 0.137220700 H15 H 0.426042050 0.003199530 0.763986750 H16 H 0.442577200 0.408640270 -0.011562510 H17 H 0.073523560 0.070489880 -0.011583870 O1 O 0.332577510 0.445536220 0.313254860 O2 O 0.065039100 0.200397540 0.313244780 O3 O 0.320576390 0.151602320 0.875484660 #END data_TH1_02448 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 15.6257 _cell_length_b 18.1011 _cell_length_c 33.4532 _cell_angle_alpha 90.0 _cell_angle_beta 142.7409 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.168805940 0.382029420 0.684591720 C2 C 0.116879640 0.312860150 0.496652960 C3 C 0.077501270 0.168016380 0.701165850 C4 C 0.274457240 0.385969280 0.652478700 C5 C 0.257955520 0.368211400 0.605571460 C6 C 0.255036390 0.103558420 0.823790490 C7 C 0.023958000 0.270350580 0.637468350 C8 C 0.039470970 0.094103330 0.703174730 C9 C 0.135463930 0.331864240 0.546486550 C10 C 0.200220100 0.204997660 0.759650580 C11 C 0.349279270 0.369789650 0.572437500 C12 C 0.029361610 0.313407370 0.534782060 C13 C 0.034094490 0.425898390 0.642916670 C14 C 0.235242590 0.275076080 0.757160630 C15 C -0.058605870 0.314829550 0.575774900 C16 C 0.045288360 0.330692800 0.580508450 C17 C -0.106721170 0.527077390 0.614440120 C18 C 0.168816140 0.367204590 0.639642080 C19 C 0.026701740 0.493902120 0.658501680 C20 C 0.147500300 0.306894360 0.696569900 C21 C -0.371907240 0.525786610 0.508546770 C22 C -0.010060040 0.201957270 0.639993930 C23 C -0.219640040 0.421884470 0.540837410 C24 C -0.089510430 0.389420180 0.583784370 C25 C -0.230623320 0.491343540 0.555391360 C26 C -0.245704940 0.628992510 0.586902570 C27 C 0.138692550 0.065060950 0.769453520 C28 C 0.234219080 0.334906090 0.514686830 C29 C -0.368833220 0.597620460 0.529351120 N1 N 0.286186890 0.171456440 0.819777060 N2 N 0.362206160 0.386289400 0.616960480 N3 N -0.117859000 0.595425320 0.628634440 H1 H 0.264139090 0.410196260 0.730208600 H2 H 0.373942310 0.198017790 0.861562450 H3 H 0.369401350 0.414023300 0.697923800 H4 H 0.449767330 0.412291810 0.659272190 H5 H -0.063635580 0.285442810 0.488832620 H6 H 0.330191070 0.303152940 0.802585660 H7 H -0.153789510 0.286699970 0.530229300 H8 H 0.121680410 0.521941360 0.703945730 H9 H -0.103757630 0.172055000 0.595879390 H10 H -0.316985700 0.395813440 0.494994310 H11 H -0.029065580 0.620894070 0.670913700 H12 H -0.468311030 0.625572720 0.497383120 H13 H 0.227122870 0.322612520 0.480473740 H14 H 0.116951130 0.011451400 0.774255350 H15 H 0.437463130 0.386596680 0.586678060 H16 H 0.329938990 0.082884640 0.873422080 H17 H -0.241325230 0.682310440 0.603178520 O1 O -0.067041840 0.060962320 0.652735190 O2 O -0.481167750 0.495506850 0.456825380 O3 O 0.010884580 0.281158520 0.444851450 #END data_TH1_02449 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 +z,+x,+y 3 +y,+z,+x 4 -x,-y,-z 5 -z,-x,-y 6 -y,-z,-x _cell_length_a 23.9193 _cell_length_b 23.9193 _cell_length_c 23.9193 _cell_angle_alpha 117.4293 _cell_angle_beta 117.4293 _cell_angle_gamma 117.4293 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.865543040 0.330786020 0.047374750 C2 C 1.047662410 0.236172690 0.038512370 C3 C 1.041759090 0.586484340 0.115222480 C4 C 0.822972470 0.176175210 -0.061395490 C5 C 0.870710280 0.156846400 -0.060291390 C6 C 0.912131700 0.556729580 -0.027744510 C7 C 1.044115780 0.514828060 0.160243400 C8 C 1.108400330 0.678189690 0.143835590 C9 C 0.996272950 0.255438420 0.036352380 C10 C 0.916019660 0.486606240 0.018270290 C11 C 0.838200000 0.018734500 -0.155961510 C12 C 1.073800980 0.373896690 0.132141210 C13 C 0.937135190 0.410354950 0.169155100 C14 C 0.853752960 0.400206210 -0.008031430 C15 C 1.097968010 0.514567490 0.227066160 C16 C 1.027369770 0.392933980 0.131213950 C17 C 0.968263490 0.474183590 0.306599890 C18 C 0.901098050 0.293126380 0.033615320 C19 C 0.889248720 0.391765520 0.187864180 C20 C 0.917834480 0.414950230 0.062625800 C21 C 1.178415810 0.661520260 0.530268680 C22 C 1.104739180 0.599068470 0.185783970 C23 C 1.140408490 0.590572640 0.382655300 C24 C 1.063427890 0.510229140 0.266831220 C25 C 1.094203180 0.574005740 0.404663160 C26 C 0.997360210 0.536473480 0.442635460 C27 C 1.032861530 0.654764580 0.064092820 C28 C 0.957924860 0.109459860 -0.065869280 C29 C 1.119243590 0.634224780 0.540845230 N1 N 0.854284330 0.474461730 -0.051011780 N2 N 0.794635910 0.040375060 -0.154444760 N3 N 0.923055070 0.458119320 0.328535790 H1 H 0.768110910 0.253745480 -0.027954040 H2 H 0.764316870 0.402927300 -0.120338770 H3 H 0.725928230 0.099462750 -0.136412770 H4 H 0.704822480 -0.030035360 -0.223506370 H5 H 1.169999120 0.447840820 0.205179530 H6 H 0.756703560 0.323453340 -0.083055790 H7 H 1.195251850 0.591491350 0.302276010 H8 H 0.792195170 0.315022610 0.112812110 H9 H 1.201480290 0.676950280 0.259770730 H10 H 1.237770060 0.668301910 0.460068560 H11 H 0.832911470 0.386632020 0.258234130 H12 H 1.175610160 0.694555580 0.629964240 H13 H 0.989578620 0.089403710 -0.069692580 H14 H 1.075995050 0.718229450 0.080188260 H15 H 0.770208100 -0.075925490 -0.234195550 H16 H 0.854552800 0.537830270 -0.087913650 H17 H 0.951786170 0.514734230 0.448714100 O1 O 1.218005700 0.765877840 0.227956600 O2 O 1.288492190 0.749130060 0.616973250 O3 O 1.156865270 0.320939760 0.121931510 #END data_TH1_02450 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 27.524 _cell_length_b 9.664 _cell_length_c 21.3829 _cell_angle_alpha 90.0 _cell_angle_beta 94.2735 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.376487640 1.027352520 0.136258530 C2 C 0.169536380 1.042299400 0.062125500 C3 C 0.433713810 1.026978220 -0.046145350 C4 C 0.291970850 1.139837080 0.145937590 C5 C 0.241838330 1.140171170 0.126738310 C6 C 0.505722780 1.213246880 -0.076166870 C7 C 0.380376890 0.938799190 0.029261830 C8 C 0.451756920 1.020940970 -0.109930280 C9 C 0.222344390 1.042958260 0.082722660 C10 C 0.452386590 1.124256250 -0.001630810 C11 C 0.162225240 1.239278690 0.133230340 C12 C 0.253608320 0.945143930 0.058038660 C13 C 0.384276380 0.878187950 0.158437570 C14 C 0.435013340 1.129037990 0.058719780 C15 C 0.341366170 0.846573490 0.054832540 C16 C 0.302547250 0.944666650 0.076720650 C17 C 0.411350560 0.694440740 0.228176690 C18 C 0.321655950 1.042854690 0.120960000 C19 C 0.407132060 0.837014560 0.214854560 C20 C 0.399440620 1.036994020 0.073526470 C21 C 0.396746910 0.444875270 0.198081640 C22 C 0.397378640 0.934279500 -0.029617680 C23 C 0.369351280 0.640797280 0.127303550 C24 C 0.365202880 0.779905730 0.114219620 C25 C 0.392514520 0.595503920 0.184552550 C26 C 0.438785660 0.512049930 0.298736300 C27 C 0.489333420 1.122348860 -0.121120220 C28 C 0.141169110 1.148738840 0.091119650 C29 C 0.421483450 0.411649620 0.258867380 N1 N 0.488141120 1.215351580 -0.018032430 N2 N 0.210984150 1.236325820 0.150937140 N3 N 0.434131270 0.649559420 0.284474060 H1 H 0.391210680 1.103138580 0.170389800 H2 H 0.501450550 1.284869400 0.013892740 H3 H 0.306651300 1.215310090 0.179932320 H4 H 0.225011490 1.305792950 0.182422900 H5 H 0.237476910 0.871719000 0.024242230 H6 H 0.449667750 1.204509160 0.092732260 H7 H 0.326665830 0.770909430 0.020749110 H8 H 0.421796200 0.912529740 0.248839860 H9 H 0.383760210 0.860649260 -0.064938980 H10 H 0.355241870 0.562057630 0.094716040 H11 H 0.447582830 0.720531750 0.315619490 H12 H 0.425737190 0.303729730 0.271508040 H13 H 0.102483110 1.153733660 0.078062620 H14 H 0.503972340 1.123282070 -0.166674330 H15 H 0.141745290 1.319028470 0.155264250 H16 H 0.533613090 1.289317120 -0.083613280 H17 H 0.457257090 0.489368320 0.344083330 O1 O 0.435930440 0.936914960 -0.149402510 O2 O 0.380574830 0.357007930 0.160649800 O3 O 0.151845540 0.958423130 0.023785850 #END data_TH1_02451 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 -x,-y,-z 4 +x,-y,1/2+z _cell_length_a 18.6563 _cell_length_b 13.3052 _cell_length_c 14.0765 _cell_angle_alpha 90.0 _cell_angle_beta 89.7003 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.318522110 0.776491200 0.074758370 C2 C 0.286832790 0.375481290 -0.080931390 C3 C 0.174150310 0.938863710 -0.107949590 C4 C 0.293754500 0.587069380 0.101722910 C5 C 0.286438370 0.490721770 0.061203180 C6 C 0.068420210 1.064975960 -0.033940410 C7 C 0.272694480 0.824606760 -0.081761040 C8 C 0.126260860 0.992525060 -0.175134070 C9 C 0.294422220 0.476728680 -0.037396020 C10 C 0.166631220 0.951061430 -0.009076970 C11 C 0.263830120 0.313955770 0.080713410 C12 C 0.309836520 0.560350630 -0.095203300 C13 C 0.392443830 0.808135120 0.038405130 C14 C 0.212349940 0.899815080 0.053974560 C15 C 0.333526240 0.752641300 -0.107689270 C16 C 0.316992710 0.654441660 -0.055780780 C17 C 0.512711050 0.871531520 0.047834530 C18 C 0.308848980 0.667458310 0.043341520 C19 C 0.447482080 0.845779690 0.092640780 C20 C 0.264573420 0.837525160 0.017375360 C21 C 0.590107400 0.885909540 -0.098851250 C22 C 0.228025740 0.874687820 -0.143193200 C23 C 0.464338300 0.820367120 -0.104329150 C24 C 0.400635430 0.795197720 -0.060720260 C25 C 0.521569080 0.859016100 -0.050816400 C26 C 0.633008360 0.935249790 0.058904870 C27 C 0.072784640 1.056577130 -0.129687420 C28 C 0.270845970 0.295353480 -0.013476460 C29 C 0.645027580 0.925080350 -0.035581760 N1 N 0.113561350 1.014264860 0.025396180 N2 N 0.271253300 0.408291940 0.117909180 N3 N 0.569123710 0.909592450 0.100312050 H1 H 0.312229130 0.786489430 0.151239150 H2 H 0.108277950 1.022882450 0.096167750 H3 H 0.287488220 0.597062000 0.177899710 H4 H 0.265558710 0.418479100 0.188440730 H5 H 0.315655760 0.547080930 -0.170830860 H6 H 0.206101370 0.909750830 0.130160520 H7 H 0.339803930 0.742658980 -0.184055280 H8 H 0.441194570 0.855735700 0.168818950 H9 H 0.232426490 0.866912800 -0.219658040 H10 H 0.472854990 0.811639820 -0.180116450 H11 H 0.562667150 0.918486320 0.170889950 H12 H 0.696161370 0.946058790 -0.066227350 H13 H 0.264658350 0.219867430 -0.040735580 H14 H 0.036276800 1.097680630 -0.174743150 H15 H 0.251973080 0.255403750 0.131897200 H16 H 0.029056300 1.112180640 0.001099340 H17 H 0.673152060 0.964202430 0.107017360 O1 O 0.131948630 0.982861900 -0.261566970 O2 O 0.598875070 0.875581740 -0.184782510 O3 O 0.293574900 0.361741730 -0.166742780 #END data_TH1_02452 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,+z 3 1/4-x,1/4+y,1/4+z 4 1/4+x,1/4-y,1/4+z 5 +x,1/2+y,1/2+z 6 -x,1/2-y,1/2+z 7 1/4-x,3/4+y,3/4+z 8 1/4+x,3/4-y,3/4+z 9 1/2+x,+y,1/2+z 10 1/2-x,-y,1/2+z 11 3/4-x,1/4+y,3/4+z 12 3/4+x,1/4-y,3/4+z 13 1/2+x,1/2+y,+z 14 1/2-x,1/2-y,+z 15 3/4-x,3/4+y,1/4+z 16 3/4+x,3/4-y,1/4+z _cell_length_a 19.809 _cell_length_b 53.1819 _cell_length_c 11.8045 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.160592640 0.447055060 0.306032670 C2 C 0.376316430 0.492989710 0.046236420 C3 C 0.202412880 0.368786750 0.240589700 C4 C 0.260779010 0.478268090 0.296179860 C5 C 0.312666470 0.489008530 0.230267860 C6 C 0.212274970 0.333954590 0.416265790 C7 C 0.183717710 0.411551750 0.179247730 C8 C 0.216929390 0.342107540 0.211811360 C9 C 0.321777830 0.481792330 0.116576110 C10 C 0.193767030 0.376441370 0.353800410 C11 C 0.406287580 0.517591620 0.214752600 C12 C 0.278328670 0.463668250 0.069374740 C13 C 0.098398560 0.452224230 0.233145890 C14 C 0.180008050 0.401790030 0.380109730 C15 C 0.176372290 0.433391550 0.096095250 C16 C 0.227661090 0.453164740 0.133578380 C17 C -0.013938880 0.466387510 0.191015570 C18 C 0.219056040 0.460579240 0.247647620 C19 C 0.038890060 0.462901080 0.269510310 C20 C 0.175140100 0.418989590 0.293291350 C21 C -0.061446560 0.462665740 -0.006368100 C22 C 0.197141010 0.386802790 0.153728580 C23 C 0.055320600 0.448223510 0.042573950 C24 C 0.106935150 0.444805130 0.119067670 C25 C -0.006092250 0.459082790 0.077173880 C26 C -0.126580500 0.480688070 0.150707520 C27 C 0.221121470 0.325359180 0.309285030 C28 C 0.417772370 0.511490390 0.105035470 C29 C -0.122323090 0.474084350 0.040124650 N1 N 0.198986410 0.358669140 0.439099530 N2 N 0.355513050 0.506844460 0.276495240 N3 N -0.074435000 0.477066870 0.224822740 H1 H 0.153980020 0.452781940 0.394039070 H2 H 0.192780850 0.364187850 0.520045010 H3 H 0.254176110 0.483966590 0.383845050 H4 H 0.348904000 0.511978780 0.357863050 H5 H 0.286670650 0.458515490 -0.018361870 H6 H 0.173417790 0.407503070 0.467758470 H7 H 0.182978620 0.427671940 0.008224540 H8 H 0.032318190 0.468601860 0.357179060 H9 H 0.204055700 0.380308910 0.067461430 H10 H 0.059767870 0.442800560 -0.045630250 H11 H -0.079939400 0.482279430 0.306321100 H12 H -0.164470560 0.477190830 -0.016411530 H13 H 0.458360990 0.520326410 0.058444410 H14 H 0.231580340 0.305690520 0.293970760 H15 H 0.436541960 0.531291740 0.259838390 H16 H 0.215201850 0.321797610 0.489723470 H17 H -0.171379920 0.489191590 0.186770560 O1 O 0.224647530 0.335063310 0.113638870 O2 O -0.055595900 0.456413900 -0.105982380 O3 O 0.385092060 0.486940860 -0.053027050 #END data_TH1_02453 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 +x,-y,1/2+z 3 1/2+x,1/2+y,+z 4 1/2+x,1/2-y,1/2+z _cell_length_a 10.8694 _cell_length_b 18.006 _cell_length_c 17.2819 _cell_angle_alpha 90.0 _cell_angle_beta 102.8445 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.233135450 0.254307230 0.331321360 C2 C 0.519326580 0.385372950 0.622666580 C3 C 0.046422330 0.449918840 0.217686730 C4 C 0.447083160 0.272280040 0.431206590 C5 C 0.513408340 0.305135840 0.502371940 C6 C 0.052158690 0.486053430 0.061687440 C7 C 0.106333640 0.367185520 0.329762750 C8 C -0.020049360 0.518194130 0.182278630 C9 C 0.450380600 0.350433180 0.547520800 C10 C 0.111020620 0.404237310 0.173818250 C11 C 0.708663100 0.324415290 0.597683280 C12 C 0.319955730 0.362562270 0.520662550 C13 C 0.127624880 0.213239070 0.358957300 C14 C 0.173714540 0.339616090 0.207989320 C15 C 0.114435000 0.337810470 0.413674430 C16 C 0.255069900 0.330543120 0.451218150 C17 C -0.005981610 0.110446170 0.373823910 C18 C 0.319497980 0.285166440 0.406442510 C19 C 0.094222520 0.140010000 0.343877430 C20 C 0.170848900 0.321790410 0.285056100 C21 C -0.176841190 0.124428380 0.450356500 C22 C 0.045191660 0.430233960 0.296312800 C23 C -0.034683580 0.229624830 0.432890840 C24 C 0.063087960 0.258574810 0.403706690 C25 C -0.071022080 0.154990950 0.418472080 C26 C -0.138732270 0.006766440 0.387961540 C27 C -0.011643530 0.532339950 0.100577350 C28 C 0.653782140 0.368508730 0.643853810 C29 C -0.205110430 0.046554680 0.431282100 N1 N 0.112070160 0.423753650 0.096455920 N2 N 0.641768420 0.293314540 0.528942850 N3 N -0.041961320 0.037020220 0.359722630 H1 H 0.282895640 0.219305840 0.296797550 H2 H 0.158348840 0.390986030 0.065175660 H3 H 0.496612350 0.237414190 0.396799070 H4 H 0.686676660 0.260887130 0.496541180 H5 H 0.274199820 0.397711050 0.556761960 H6 H 0.223291850 0.304735480 0.173623650 H7 H 0.064752570 0.372763860 0.448143000 H8 H 0.143801370 0.105162420 0.309482510 H9 H -0.005373860 0.466555820 0.328495640 H10 H -0.086634060 0.262452680 0.467456220 H11 H 0.004707170 0.005248460 0.327760370 H12 H -0.281188780 0.021028690 0.452783550 H13 H 0.709274850 0.392303030 0.697916640 H14 H -0.058076260 0.581213830 0.071438100 H15 H 0.808390650 0.311257400 0.612459660 H16 H 0.059432990 0.495648400 0.000990860 H17 H -0.158357040 -0.051133760 0.373202350 O1 O -0.076864480 0.558752490 0.219560630 O2 O -0.234741550 0.162371810 0.489392530 O3 O 0.466078510 0.425059320 0.662855080 #END data_TH1_02454 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 3/4-y,1/4+x,1/4+z 3 -x,1/2-y,+z 4 1/4+y,1/4-x,1/4+z 5 1/2+x,1/2+y,1/2+z 6 1/4-y,3/4+x,3/4+z 7 1/2-x,-y,1/2+z 8 3/4+y,3/4-x,3/4+z 9 -x,-y,-z 10 1/4+y,3/4-x,3/4-z 11 +x,1/2+y,-z 12 3/4-y,3/4+x,3/4-z 13 1/2-x,1/2-y,1/2-z 14 3/4+y,1/4-x,1/4-z 15 1/2+x,+y,1/2-z 16 1/4-y,1/4+x,1/4-z _cell_length_a 26.3244 _cell_length_b 26.3244 _cell_length_c 20.4158 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.373850310 0.140616020 0.042673610 C2 C 0.215687720 0.184712910 0.232070120 C3 C 0.334120080 -0.013684140 -0.006712230 C4 C 0.301761100 0.199821500 0.082984360 C5 C 0.263676220 0.209226190 0.130008780 C6 C 0.323646030 -0.044627780 -0.136589160 C7 C 0.352406100 0.052737910 0.071428240 C8 C 0.320360950 -0.067472760 -0.020137370 C9 C 0.255731280 0.175193250 0.182184310 C10 C 0.341759090 0.021081720 -0.058154910 C11 C 0.196231080 0.262306700 0.170366880 C12 C 0.286361470 0.131530570 0.186840640 C13 C 0.420898680 0.134248860 0.085701340 C14 C 0.354803610 0.071996940 -0.044854820 C15 C 0.359929820 0.077112230 0.138638030 C16 C 0.323548860 0.122288850 0.140988500 C17 C 0.506655210 0.148242190 0.121518190 C18 C 0.331135020 0.156774880 0.088835600 C19 C 0.466836160 0.158392070 0.077218610 C20 C 0.359973960 0.087263040 0.019314410 C21 C 0.541362360 0.102967350 0.220681770 C22 C 0.339678320 0.003058020 0.058354400 C23 C 0.452269100 0.089892390 0.181043850 C24 C 0.413363480 0.099750200 0.137853030 C25 C 0.499651080 0.113971770 0.173658750 C26 C 0.592660190 0.162814820 0.156519800 C27 C 0.315778100 -0.079955890 -0.089436770 C28 C 0.186630190 0.231147590 0.221688090 C29 C 0.588435930 0.130303240 0.207649530 N1 N 0.336260690 0.004495020 -0.122137340 N2 N 0.233466030 0.252156450 0.125545400 N3 N 0.553327250 0.171878110 0.114369510 H1 H 0.379684040 0.167235410 0.002444080 H2 H 0.341745170 0.029435510 -0.158869850 H3 H 0.307583530 0.226325750 0.042903920 H4 H 0.239215260 0.276454650 0.088170110 H5 H 0.279288380 0.106079730 0.227572630 H6 H 0.360617990 0.098525320 -0.084910730 H7 H 0.354101980 0.050531120 0.178803870 H8 H 0.472635510 0.184902350 0.037139220 H9 H 0.333543590 -0.024635190 0.096845670 H10 H 0.448093450 0.063713620 0.221673860 H11 H 0.558254820 0.196385330 0.077025970 H12 H 0.620256410 0.123933300 0.240139230 H13 H 0.156898840 0.240224970 0.256326850 H14 H 0.305835400 -0.118522870 -0.102443450 H15 H 0.175052260 0.296962800 0.161859860 H16 H 0.320415060 -0.053190480 -0.188316210 H17 H 0.627318020 0.183459450 0.146064810 O1 O 0.313528710 -0.098358430 0.024036780 O2 O 0.536011080 0.073199050 0.266442290 O3 O 0.208160410 0.155491410 0.277907510 #END data_TH1_02455 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 1/2-x,1/2+y,-z 4 -x,-y,+z _cell_length_a 24.8329 _cell_length_b 11.7362 _cell_length_c 13.269 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.211263610 0.884928600 0.399742910 C2 C 0.372476380 0.570172400 0.249754110 C3 C 0.113307070 0.653022040 0.572984570 C4 C 0.311774820 0.833161700 0.374904820 C5 C 0.349754470 0.754531640 0.337450220 C6 C 0.085484960 0.699644150 0.772286640 C7 C 0.159355520 0.708690220 0.420392290 C8 C 0.079410000 0.569253880 0.628167450 C9 C 0.332797580 0.653718230 0.289557680 C10 C 0.131116890 0.753835780 0.619778900 C11 C 0.442187070 0.700741430 0.311741680 C12 C 0.277299310 0.632312760 0.279502140 C13 C 0.176858430 0.907915950 0.306493940 C14 C 0.163237910 0.832680790 0.566725250 C15 C 0.178874310 0.699217150 0.311533520 C16 C 0.240173720 0.708956280 0.316015430 C17 C 0.130807800 1.019904400 0.181938960 C18 C 0.257741060 0.809876740 0.363949270 C19 C 0.163028540 1.013451180 0.269249170 C20 C 0.176969720 0.809607940 0.468269180 C21 C 0.079007670 0.925860110 0.041329930 C22 C 0.128005650 0.631836320 0.472289200 C23 C 0.127802810 0.813513380 0.173316180 C24 C 0.159245340 0.807050920 0.258526640 C25 C 0.113001910 0.920118310 0.133447760 C26 C 0.084972560 1.133710270 0.058008970 C27 C 0.067036830 0.601178460 0.731760080 C28 C 0.428585500 0.602287750 0.264962190 C29 C 0.066523470 1.041127430 0.007794640 N1 N 0.116588770 0.774449650 0.718882290 N2 N 0.404396980 0.775352830 0.347257310 N3 N 0.116173900 1.124695220 0.142537300 H1 H 0.224841230 0.962775440 0.436724020 H2 H 0.129376400 0.846639710 0.752215730 H3 H 0.325281880 0.910711610 0.411748500 H4 H 0.416439470 0.847538280 0.381556600 H5 H 0.265552740 0.553939980 0.242279650 H6 H 0.176771670 0.910233240 0.603530590 H7 H 0.165317500 0.621483450 0.274615490 H8 H 0.176556590 1.090976000 0.306107180 H9 H 0.113648050 0.553464650 0.438422830 H10 H 0.113444760 0.738304670 0.134240610 H11 H 0.128959230 1.195984760 0.177356990 H12 H 0.041907100 1.051061990 -0.058870820 H13 H 0.459431920 0.544997360 0.237694120 H14 H 0.042506510 0.543730730 0.775969230 H15 H 0.483645070 0.726040200 0.323709130 H16 H 0.076711860 0.724796580 0.849094510 H17 H 0.076118920 1.219992960 0.034234300 O1 O 0.063493580 0.480857530 0.588701600 O2 O 0.063066750 0.839840930 -0.002019360 O3 O 0.358496840 0.481776900 0.207796070 #END data_TH1_02456 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 57.2888 _cell_length_b 12.7714 _cell_length_c 26.9811 _cell_angle_alpha 90.0 _cell_angle_beta 16.6165 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.437856920 1.029691490 0.207758180 C2 C 0.569939860 1.410416520 0.024416930 C3 C 0.206970540 1.146413540 0.624078510 C4 C 0.557245550 1.161682760 -0.027692550 C5 C 0.587213290 1.254643870 -0.067132510 C6 C 0.155855640 1.110958830 0.630975820 C7 C 0.308644330 1.124085230 0.481172330 C8 C 0.126632300 1.188940500 0.771638360 C9 C 0.538988490 1.312277990 0.064447630 C10 C 0.256484280 1.089426300 0.490324940 C11 C 0.695409760 1.380547080 -0.278486190 C12 C 0.460252270 1.275858550 0.236371950 C13 C 0.413851980 0.966164210 0.302305220 C14 C 0.332551860 1.049446430 0.351033920 C15 C 0.347497610 1.134782260 0.453341250 C16 C 0.430901740 1.185147820 0.275107270 C17 C 0.408250470 0.816556710 0.367507390 C18 C 0.479960900 1.128006780 0.141745200 C19 C 0.435664880 0.864055680 0.267588720 C20 C 0.357772930 1.066982410 0.347692280 C21 C 0.330058560 0.823228930 0.606997160 C22 C 0.234417710 1.163043420 0.617024520 C23 C 0.338058620 0.976729260 0.533140660 C24 C 0.364755560 1.023213600 0.435758290 C25 C 0.359330520 0.872494060 0.500773390 C26 C 0.403434670 0.665792380 0.430629970 C27 C 0.105335100 1.166351480 0.763624090 C28 C 0.652218630 1.439605630 -0.158193580 C29 C 0.356278540 0.715156340 0.560547640 N1 N 0.229311850 1.073189710 0.497618050 N2 N 0.664666160 1.290690990 -0.236197490 N3 N 0.429079900 0.713986280 0.335963680 H1 H 0.475733910 0.985640680 0.104811580 H2 H 0.264838850 1.032390680 0.401775710 H3 H 0.594952760 1.117782870 -0.130195020 H4 H 0.699064730 1.249331160 -0.330138870 H5 H 0.424655270 1.322011440 0.334677210 H6 H 0.370300840 1.005564210 0.248462220 H7 H 0.309675700 1.178771350 0.556133590 H8 H 0.473389450 0.820197440 0.165044400 H9 H 0.194876420 1.207213570 0.721982750 H10 H 0.300326400 1.017658050 0.636630640 H11 H 0.464088170 0.674108230 0.240545590 H12 H 0.336965290 0.674891840 0.633100710 H13 H 0.678238500 1.510317650 -0.195741330 H14 H 0.047598430 1.195197630 0.867260930 H15 H 0.756608680 1.400967570 -0.414726920 H16 H 0.141078810 1.093407220 0.622802620 H17 H 0.423512210 0.585540790 0.394263170 O1 O 0.082588240 1.238844620 0.889474780 O2 O 0.287337510 0.870678700 0.723791580 O3 O 0.528822590 1.461789750 0.137317360 #END data_TH1_02457 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 -x,-y,-z 4 +x,-y,1/2+z _cell_length_a 19.4181 _cell_length_b 12.3258 _cell_length_c 12.588 _cell_angle_alpha 90.0 _cell_angle_beta 64.0674 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.187663440 0.797733900 0.486186840 C2 C 0.105383750 1.241934980 0.441460570 C3 C 0.409358240 0.850483980 0.478708710 C4 C 0.089187790 0.954517440 0.562630430 C5 C 0.071266960 1.062888600 0.548868930 C6 C 0.447027380 0.761913210 0.650235740 C7 C 0.317142980 0.874794200 0.399899110 C8 C 0.486856890 0.871984280 0.470621260 C9 C 0.123650870 1.127551790 0.456855660 C10 C 0.355865370 0.786899000 0.570639470 C11 C -0.017265700 1.212206540 0.614772210 C12 C 0.194347790 1.082560040 0.378540310 C13 C 0.207314160 0.750467770 0.364107570 C14 C 0.282541550 0.767022000 0.577431390 C15 C 0.285485880 0.915546600 0.315392970 C16 C 0.211937490 0.976806970 0.391839200 C17 C 0.202555890 0.623616580 0.222677220 C18 C 0.158816910 0.912746310 0.484613260 C19 C 0.178380170 0.656086790 0.341020180 C20 C 0.263962910 0.810794610 0.492671150 C21 C 0.281364540 0.653154780 0.004258920 C22 C 0.388682700 0.894105060 0.393408370 C23 C 0.283989630 0.782622520 0.155815300 C24 C 0.260462070 0.814436760 0.271264440 C25 C 0.255450060 0.686577320 0.129402830 C26 C 0.196928680 0.495522190 0.082575200 C27 C 0.501095740 0.822290380 0.564203690 C28 C 0.030495870 1.278703710 0.528261900 C29 C 0.247599740 0.552296520 -0.011150440 N1 N 0.376375790 0.744082900 0.654457570 N2 N 0.001746430 1.107395210 0.625819350 N3 N 0.174574330 0.529131680 0.196415460 H1 H 0.146657990 0.748349100 0.557786340 H2 H 0.338010680 0.698608450 0.720158770 H3 H 0.048360710 0.905299410 0.633938980 H4 H -0.035647420 1.060981530 0.691597610 H5 H 0.233424580 1.134452750 0.308646910 H6 H 0.241678330 0.717836130 0.648734230 H7 H 0.326431610 0.964859860 0.243907700 H8 H 0.137540300 0.606910660 0.412359540 H9 H 0.431152810 0.942696060 0.323762620 H10 H 0.324633010 0.829276560 0.082032650 H11 H 0.136732490 0.484205610 0.263294690 H12 H 0.264158740 0.523569330 -0.100187790 H13 H 0.013798300 1.361252270 0.521857480 H14 H 0.556470620 0.834924450 0.563288500 H15 H -0.073113270 1.238070650 0.680026560 H16 H 0.456557210 0.724361670 0.720472970 H17 H 0.171247520 0.420443790 0.072868240 O1 O 0.534290740 0.927235900 0.391169700 O2 O 0.327456960 0.706920030 -0.078298950 O3 O 0.150299470 1.299634770 0.361823260 #END data_TH1_02458 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,1/2-z 3 -x,1/2+y,-z 4 1/2-x,-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,1/2+z 7 +x,1/2-y,+z 8 1/2+x,+y,1/2-z _cell_length_a 12.8259 _cell_length_b 43.1879 _cell_length_c 16.343 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.570025250 0.603263170 0.028555170 C2 C 0.451988700 0.686497420 0.291164160 C3 C 0.337603170 0.627819560 -0.150861050 C4 C 0.622677090 0.645037780 0.134476350 C5 C 0.590958780 0.664961800 0.198129050 C6 C 0.392269920 0.642433680 -0.311359030 C7 C 0.389636340 0.612657830 -0.014590500 C8 C 0.253383970 0.636066740 -0.209472800 C9 C 0.486349690 0.665585520 0.224098480 C10 C 0.442789190 0.627343430 -0.175375340 C11 C 0.633991780 0.703823600 0.297962560 C12 C 0.413594200 0.646019370 0.185620200 C13 C 0.532452590 0.571850770 0.059815320 C14 C 0.522011250 0.619484150 -0.119281460 C15 C 0.376202130 0.603976720 0.075409060 C16 C 0.444409570 0.626559450 0.123483060 C17 C 0.544249430 0.517957590 0.094770210 C18 C 0.549704810 0.626158590 0.097993760 C19 C 0.590944760 0.545165920 0.064260760 C20 C 0.494961980 0.612266030 -0.040001860 C21 C 0.389378390 0.489462150 0.152614270 C22 C 0.312418330 0.620332830 -0.069423900 C23 C 0.381703830 0.545643960 0.115048600 C24 C 0.427147360 0.572220750 0.085283670 C25 C 0.439458930 0.518012250 0.120336100 C26 C 0.557788930 0.463980580 0.129339740 C27 C 0.289707140 0.643330210 -0.291764840 C28 C 0.534712170 0.705555390 0.325832910 C29 C 0.457473580 0.462459660 0.154916580 N1 N 0.467334580 0.634722940 -0.255557800 N2 N 0.662376600 0.684248460 0.236097410 N3 N 0.600889990 0.490729860 0.100037280 H1 H 0.651274220 0.602965160 0.008911840 H2 H 0.542648660 0.634367050 -0.272965940 H3 H 0.703598690 0.644734360 0.114889630 H4 H 0.737184820 0.683765280 0.217414070 H5 H 0.333671900 0.647051250 0.207017660 H6 H 0.602951920 0.619184330 -0.138820200 H7 H 0.295074460 0.604276200 0.095018530 H8 H 0.671870980 0.544876460 0.044684320 H9 H 0.230730120 0.620911590 -0.052477320 H10 H 0.301223910 0.544922900 0.135212190 H11 H 0.675858410 0.490743610 0.081709050 H12 H 0.425629520 0.440946400 0.177785910 H13 H 0.514699980 0.721281560 0.374882320 H14 H 0.232173620 0.649520570 -0.337297690 H15 H 0.696482350 0.717792770 0.322961100 H16 H 0.420724020 0.647754450 -0.372157080 H17 H 0.609547580 0.444167980 0.130592020 O1 O 0.161223800 0.636621450 -0.189277040 O2 O 0.298110110 0.489035860 0.175186250 O3 O 0.361139150 0.687387600 0.314663200 #END data_TH1_02459 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 +z,+x,+y 3 +y,+z,+x 4 -x,-y,-z 5 -z,-x,-y 6 -y,-z,-x _cell_length_a 20.5035 _cell_length_b 20.5035 _cell_length_c 20.5035 _cell_angle_alpha 114.4765 _cell_angle_beta 114.4765 _cell_angle_gamma 114.4765 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.325310170 0.855817960 0.862601160 C2 C 0.026861800 0.701869130 0.876260520 C3 C 0.191169340 0.877103580 0.655718650 C4 C 0.284220120 0.869950690 0.968526990 C5 C 0.209419750 0.830277780 0.968728850 C6 C 0.303195860 1.054259260 0.702388320 C7 C 0.183041580 0.785975170 0.702981140 C8 C 0.140027600 0.879054220 0.580808990 C9 C 0.106414940 0.744390230 0.876994880 C10 C 0.293844070 0.962477390 0.748312170 C11 C 0.165454480 0.838625480 1.061993590 C12 C 0.078934810 0.698479000 0.784799950 C13 C 0.304481140 0.762881190 0.797973060 C14 C 0.341574360 0.959772840 0.818781200 C15 C 0.135442090 0.696998280 0.692004220 C16 C 0.151835830 0.737097550 0.784456870 C17 C 0.343327950 0.666506900 0.754489000 C18 C 0.255010860 0.823384920 0.877115810 C19 C 0.375193610 0.758685240 0.822978050 C20 C 0.286197520 0.872236370 0.795686920 C21 C 0.206347360 0.482368900 0.589101410 C22 C 0.136582830 0.788751740 0.634291670 C23 C 0.170369630 0.586655270 0.638518700 C24 C 0.201333690 0.676558750 0.705269050 C25 C 0.240842670 0.579987580 0.661924740 C26 C 0.383929990 0.571422010 0.712459140 C27 C 0.204793380 0.974885150 0.612060450 C28 C 0.065179870 0.756324580 0.976551620 C29 C 0.286619580 0.485500850 0.622273930 N1 N 0.347366490 1.049318170 0.769188330 N2 N 0.236231610 0.875311540 1.059339160 N3 N 0.412510930 0.659720210 0.777312970 H1 H 0.404901540 0.922397340 0.934114790 H2 H 0.420825560 1.110316180 0.835486980 H3 H 0.363507250 0.936269260 1.039742640 H4 H 0.309977980 0.936762550 1.124886520 H5 H -0.000981560 0.632486370 0.715501190 H6 H 0.420851700 1.026072660 0.890023870 H7 H 0.055970140 0.630524510 0.620598900 H8 H 0.454467960 0.825019110 0.894214260 H9 H 0.057676410 0.724327360 0.562360840 H10 H 0.092050160 0.518710430 0.566664520 H11 H 0.485803850 0.721722000 0.843587330 H12 H 0.266394630 0.416824110 0.572606520 H13 H 0.011033890 0.729136480 0.981154970 H14 H 0.172033950 0.981159580 0.560836880 H15 H 0.195335890 0.880044030 1.137150200 H16 H 0.352475460 1.126034030 0.726905050 H17 H 0.444582630 0.575202680 0.738385580 O1 O 0.050569830 0.805417850 0.499678530 O2 O 0.117340290 0.406101690 0.508004370 O3 O -0.063344790 0.627067690 0.797082610 #END data_TH1_02460 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,+z 3 1/4-x,1/4+y,1/4+z 4 1/4+x,1/4-y,1/4+z 5 +x,1/2+y,1/2+z 6 -x,1/2-y,1/2+z 7 1/4-x,3/4+y,3/4+z 8 1/4+x,3/4-y,3/4+z 9 1/2+x,+y,1/2+z 10 1/2-x,-y,1/2+z 11 3/4-x,1/4+y,3/4+z 12 3/4+x,1/4-y,3/4+z 13 1/2+x,1/2+y,+z 14 1/2-x,1/2-y,+z 15 3/4-x,3/4+y,1/4+z 16 3/4+x,3/4-y,1/4+z _cell_length_a 35.9281 _cell_length_b 23.2037 _cell_length_c 14.4473 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.491899240 0.759742590 0.588808490 C2 C 0.411539650 0.573800650 0.767743080 C3 C 0.420916000 0.787551790 0.352163360 C4 C 0.461722900 0.717416150 0.736739420 C5 C 0.442171690 0.671333780 0.777766190 C6 C 0.395306610 0.897243650 0.305971600 C7 C 0.456861630 0.726217260 0.453436060 C8 C 0.396538620 0.793958140 0.269621990 C9 C 0.432156460 0.622660950 0.725232090 C10 C 0.430973650 0.835584630 0.406146240 C11 C 0.413552100 0.629292340 0.912244810 C12 C 0.441926020 0.620561160 0.630966610 C13 C 0.525572870 0.728916690 0.547371050 C14 C 0.454110370 0.829007870 0.484266760 C15 C 0.473711370 0.670269460 0.490187260 C16 C 0.461006430 0.665498220 0.590807090 C17 C 0.590166100 0.711378410 0.515251080 C18 C 0.470898280 0.714124930 0.644346340 C19 C 0.562268030 0.744619540 0.558395130 C20 C 0.466754410 0.774809560 0.507053890 C21 C 0.609900320 0.627480740 0.415872790 C22 C 0.434278680 0.732718520 0.377210480 C23 C 0.542978140 0.647903470 0.451723160 C24 C 0.515712140 0.680297900 0.493777020 C25 C 0.580723380 0.662862360 0.461698240 C26 C 0.655012340 0.694622060 0.483951620 C27 C 0.384601800 0.852879430 0.251168630 C28 C 0.403093500 0.581288670 0.865678210 C29 C 0.647827470 0.647507450 0.431570940 N1 N 0.417779360 0.889491910 0.381327810 N2 N 0.432511750 0.673284300 0.870512060 N3 N 0.627334440 0.725998670 0.524936520 H1 H 0.499521960 0.797250460 0.630149300 H2 H 0.425011370 0.923801080 0.420051970 H3 H 0.469320070 0.754785580 0.777892220 H4 H 0.439704270 0.708154270 0.907968780 H5 H 0.433808300 0.582500630 0.592424760 H6 H 0.461710330 0.866356180 0.525465910 H7 H 0.466097450 0.632820240 0.448907550 H8 H 0.569851230 0.781984960 0.599573240 H9 H 0.426032870 0.696615090 0.334234530 H10 H 0.536624970 0.610321040 0.410049700 H11 H 0.634027470 0.760730760 0.563285690 H12 H 0.670339200 0.623583680 0.400045790 H13 H 0.388114570 0.547222230 0.900651700 H14 H 0.366797960 0.860405690 0.192025660 H15 H 0.407531200 0.635617470 0.985003520 H16 H 0.386721350 0.941297880 0.293357790 H17 H 0.683001540 0.710146850 0.496388820 O1 O 0.387449310 0.752609300 0.221689290 O2 O 0.602232120 0.585038710 0.368877920 O3 O 0.402546320 0.530999300 0.723100290 #END data_TH1_02461 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 1/2-x,1/2+y,-z 4 -x,-y,+z _cell_length_a 25.0728 _cell_length_b 11.0606 _cell_length_c 12.5139 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.214367930 0.183043930 0.080652370 C2 C 0.358709140 0.521623710 0.284575800 C3 C 0.113797090 0.432881930 -0.091007470 C4 C 0.311107300 0.250352240 0.122190160 C5 C 0.344903350 0.334574620 0.172875160 C6 C 0.092838240 0.403631210 -0.308233290 C7 C 0.157468160 0.362965080 0.069553060 C8 C 0.078755700 0.522462460 -0.145064440 C9 C 0.323466610 0.432243070 0.230785650 C10 C 0.136048570 0.335213900 -0.147670610 C11 C 0.433580220 0.402636490 0.214661780 C12 C 0.267716250 0.444828130 0.237477540 C13 C 0.178961680 0.142092030 0.173171480 C14 C 0.169216630 0.250796770 -0.095593990 C15 C 0.173742010 0.362782430 0.187193510 C16 C 0.234670130 0.362717580 0.188056680 C17 C 0.134430500 0.001784640 0.289294920 C18 C 0.256713880 0.265037470 0.130157380 C19 C 0.168117870 0.024260550 0.201288180 C20 C 0.179556670 0.265288310 0.011718970 C21 C 0.076598580 0.075574870 0.440602900 C22 C 0.125102700 0.445266340 0.018594450 C23 C 0.124005780 0.217594490 0.316971630 C24 C 0.156873940 0.239702510 0.231096110 C25 C 0.112177680 0.098164980 0.347652400 C26 C 0.090190900 -0.140326670 0.404616030 C27 C 0.070192060 0.499488000 -0.258457390 C28 C 0.415563770 0.498483390 0.271537810 C29 C 0.067514590 -0.051842020 0.464061380 N1 N 0.124852280 0.323265020 -0.255524560 N2 N 0.399782830 0.322439980 0.166408150 N3 N 0.122714820 -0.115651610 0.319667680 H1 H 0.231398330 0.107701580 0.035986690 H2 H 0.140815770 0.253311680 -0.295911760 H3 H 0.328054310 0.175294760 0.077689050 H4 H 0.415034510 0.252491630 0.124924870 H5 H 0.252468010 0.520983070 0.282639260 H6 H 0.186189120 0.175736150 -0.140052090 H7 H 0.156737660 0.438016570 0.231784560 H8 H 0.185085050 -0.050765470 0.156776510 H9 H 0.107360180 0.521417110 0.059943620 H10 H 0.106247110 0.289781540 0.363520180 H11 H 0.138680570 -0.184476460 0.277796590 H12 H 0.041954460 -0.074278320 0.530798420 H13 H 0.443319920 0.560350490 0.308779940 H14 H 0.045049170 0.561493300 -0.302372210 H15 H 0.475661980 0.383974810 0.204114740 H16 H 0.086936370 0.385099300 -0.392400950 H17 H 0.083908180 -0.235465150 0.420828320 O1 O 0.058986830 0.608243470 -0.097061170 O2 O 0.056794490 0.158376930 0.492477960 O3 O 0.340790480 0.607405750 0.335409820 #END data_TH1_02462 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 +z,+x,+y 3 +y,+z,+x 4 -x,-y,-z 5 -z,-x,-y 6 -y,-z,-x _cell_length_a 19.1136 _cell_length_b 19.1136 _cell_length_c 19.1136 _cell_angle_alpha 113.5928 _cell_angle_beta 113.5928 _cell_angle_gamma 113.5928 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.116311210 0.558458290 0.313798810 C2 C 0.290215570 0.390104310 0.215786540 C3 C 0.100929350 0.499080670 0.504787830 C4 C 0.254659380 0.580489770 0.305222520 C5 C 0.294707370 0.536898740 0.280513330 C6 C 0.180557870 0.652832200 0.697258070 C7 C 0.068343720 0.446101020 0.349483540 C8 C 0.092934560 0.473143920 0.566482920 C9 C 0.248670940 0.436880910 0.242118340 C10 C 0.147542090 0.598857910 0.542165580 C11 C 0.420700580 0.551777530 0.270451120 C12 C 0.161921640 0.380768850 0.228669550 C13 C 0.004554730 0.478146660 0.213642320 C14 C 0.154688110 0.622588920 0.482996930 C15 C 0.029804540 0.373447140 0.242965100 C16 C 0.122731970 0.423191220 0.252748490 C17 C -0.152297560 0.413572870 0.070489170 C18 C 0.169690790 0.523707240 0.291236380 C19 C -0.049027110 0.496702810 0.162532000 C20 C 0.115336610 0.546604900 0.387919280 C21 C -0.308922670 0.224811040 -0.065703710 C22 C 0.061433760 0.423078230 0.407338170 C23 C -0.143295060 0.296562180 0.085261740 C24 C -0.042498070 0.377604160 0.175109580 C25 C -0.200064390 0.313079170 0.031284390 C26 C -0.308603690 0.350564370 -0.072221310 C27 C 0.136719980 0.558513610 0.665856360 C28 C 0.380128700 0.456087770 0.233255240 C29 C -0.359066790 0.252147830 -0.114058360 N1 N 0.186342990 0.673492400 0.638095410 N2 N 0.380083630 0.591942480 0.293689950 N3 N -0.208359790 0.429594480 0.017208320 H1 H 0.152577510 0.636015980 0.343496450 H2 H 0.219662590 0.744833740 0.664688210 H3 H 0.290761750 0.657741670 0.334808580 H4 H 0.412904150 0.663496500 0.321178430 H5 H 0.128270150 0.303988710 0.198980270 H6 H 0.190805780 0.699831660 0.512546860 H7 H -0.006401580 0.296009830 0.213320130 H8 H -0.012882270 0.573966280 0.192137570 H9 H 0.026014140 0.347031440 0.380756860 H10 H -0.182276970 0.218311770 0.053069300 H11 H -0.174027630 0.501563900 0.045401570 H12 H -0.438397940 0.191298910 -0.184915580 H13 H 0.414033790 0.426481290 0.215604650 H14 H 0.133329550 0.544586960 0.714443640 H15 H 0.487451060 0.601899460 0.283913430 H16 H 0.213481750 0.717178700 0.770808740 H17 H -0.344575190 0.372344020 -0.107028140 O1 O 0.052600360 0.386615830 0.535253800 O2 O -0.351950170 0.136634000 -0.101120630 O3 O 0.251191170 0.303031160 0.182249070 #END data_TH1_02463 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 15.7123 _cell_length_b 20.1262 _cell_length_c 10.8229 _cell_angle_alpha 90.0 _cell_angle_beta 86.8785 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.218762480 0.572955700 0.693284380 C2 C 0.051914470 0.534502060 1.179258270 C3 C 0.222748730 0.370526350 0.562081150 C4 C 0.099454970 0.605928120 0.856315990 C5 C 0.060616750 0.595102090 0.975134770 C6 C 0.163487530 0.337245070 0.331977290 C7 C 0.249500990 0.454196360 0.715186330 C8 C 0.226052870 0.299734630 0.522772990 C9 C 0.092337960 0.546361620 1.053761800 C10 C 0.190518850 0.419948250 0.485363340 C11 C -0.048483740 0.622971600 1.130990300 C12 C 0.163506810 0.508453120 1.012175760 C13 C 0.311367420 0.585460630 0.722862980 C14 C 0.187699420 0.486926160 0.523570450 C15 C 0.278621740 0.482554810 0.836820620 C16 C 0.201492370 0.518948620 0.896236320 C17 C 0.445972910 0.642200810 0.717058160 C18 C 0.169006070 0.568057180 0.818198270 C19 C 0.361258390 0.637928120 0.680989350 C20 C 0.216984660 0.503340300 0.637251790 C21 C 0.568422670 0.597623450 0.833330590 C22 C 0.252207070 0.388850530 0.677740370 C23 C 0.426629610 0.540614910 0.835961590 C24 C 0.343934700 0.536362110 0.800847950 C25 C 0.479185960 0.593641230 0.794681640 C26 C 0.580238370 0.699821420 0.709941590 C27 C 0.193676750 0.287336960 0.401233500 C28 C -0.021177290 0.576943330 1.211100500 C29 C 0.616071980 0.654831970 0.784333310 N1 N 0.161571750 0.401764090 0.371595020 N2 N -0.009441590 0.632320140 1.016302020 N3 N 0.497846600 0.694323850 0.676569260 H1 H 0.193667120 0.610849320 0.633112650 H2 H 0.138537620 0.437208520 0.316849750 H3 H 0.074476830 0.643666480 0.796349600 H4 H -0.032035110 0.667165770 0.959885620 H5 H 0.186378110 0.471321920 1.074902270 H6 H 0.162707700 0.524687930 0.463665850 H7 H 0.303674600 0.444714900 0.896898000 H8 H 0.336243640 0.675662270 0.621048020 H9 H 0.276638780 0.349635470 0.734626130 H10 H 0.454096210 0.504044530 0.895609020 H11 H 0.473949860 0.729013370 0.621032240 H12 H 0.681438160 0.660556210 0.809072630 H13 H -0.053430290 0.570735090 1.301212470 H14 H 0.194343680 0.236781410 0.367312300 H15 H -0.102648140 0.654952480 1.153011110 H16 H 0.139181200 0.328996620 0.241487920 H17 H 0.614628970 0.742628610 0.672663160 O1 O 0.253900750 0.255914850 0.588346630 O2 O 0.598565650 0.555771920 0.900925250 O3 O 0.078606390 0.492229460 1.249165920 #END data_TH1_02464 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 8.107 _cell_length_b 16.9454 _cell_length_c 27.4738 _cell_angle_alpha 90.0 _cell_angle_beta 52.0909 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.895377880 0.839729460 0.327960480 C2 C 0.491796480 1.141749590 0.433225070 C3 C 1.228857300 0.891188280 0.134763790 C4 C 0.812843210 0.956573110 0.400575080 C5 C 0.712543320 1.029940570 0.425154020 C6 C 1.654275280 0.858926560 0.048223550 C7 C 0.915319350 0.889232740 0.240590140 C8 C 1.333764620 0.910455130 0.068927420 C9 C 0.598237890 1.064409090 0.407610720 C10 C 1.340718260 0.857394440 0.153365590 C11 C 0.629554730 1.140458110 0.491605260 C12 C 0.585288800 1.024616530 0.365101910 C13 C 0.715028960 0.787676920 0.343395360 C14 C 1.239635580 0.839355180 0.215921780 C15 C 0.685089330 0.902179920 0.294777390 C16 C 0.683087450 0.953007330 0.341063300 C17 C 0.489689170 0.674357410 0.382709330 C18 C 0.797368000 0.919039240 0.359071140 C19 C 0.661431240 0.714997890 0.371742090 C20 C 1.029472050 0.855303540 0.258654210 C21 C 0.193125410 0.665144360 0.376324720 C22 C 1.014234940 0.906796740 0.179513550 C23 C 0.433118810 0.781822140 0.336122940 C24 C 0.600699870 0.821570650 0.325379010 C25 C 0.374528260 0.707448430 0.364999370 C26 C 0.265938240 0.560312920 0.422363720 C27 C 1.555911130 0.891446520 0.027280430 C28 C 0.517276390 1.176805270 0.476684030 C29 C 0.148741900 0.588790570 0.406498540 N1 N 1.551915380 0.842103910 0.109222380 N2 N 0.725051750 1.069247800 0.466984540 N3 N 0.431677730 0.601153080 0.411112320 H1 H 0.983537880 0.813552420 0.341868630 H2 H 1.631648730 0.817920510 0.122635510 H3 H 0.900678430 0.930479200 0.414414780 H4 H 0.806933050 1.044477860 0.479469460 H5 H 0.496139860 1.052717020 0.352531840 H6 H 1.327386570 0.813280650 0.229796730 H7 H 0.597076450 0.928320740 0.280886680 H8 H 0.749286680 0.688937820 0.385586180 H9 H 0.932557620 0.932830150 0.163705860 H10 H 0.341315180 0.805682220 0.323045680 H11 H 0.514301120 0.577586510 0.423745030 H12 H 0.018568890 0.555054320 0.416017990 H13 H 0.443563560 1.233145310 0.496953570 H14 H 1.641242300 0.904070910 -0.021272510 H15 H 0.650186130 1.165582530 0.523798110 H16 H 1.819181580 0.844399800 0.017986230 H17 H 0.235345870 0.503725200 0.444806950 O1 O 1.238969280 0.939955750 0.051791790 O2 O 0.090789810 0.692992500 0.361211000 O3 O 0.391453610 1.172782430 0.418492530 #END data_TH1_02465 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,+y,1/2-z 4 1/2-x,1/2-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,-y,1/2+z 8 1/2+x,1/2+y,1/2-z _cell_length_a 21.5158 _cell_length_b 10.3357 _cell_length_c 29.1162 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.214903210 0.231946440 0.192958170 C2 C -0.032949080 0.452380950 0.190560600 C3 C 0.198833410 -0.036952130 0.080269180 C4 C 0.144164360 0.434660450 0.191689820 C5 C 0.083179310 0.484570640 0.191114270 C6 C 0.286371310 -0.043311490 0.009726930 C7 C 0.162716370 0.056255900 0.151506390 C8 C 0.190371860 -0.132206510 0.042507870 C9 C 0.031577580 0.400871260 0.191160570 C10 C 0.249785010 0.048448370 0.080652060 C11 C 0.014559790 0.668211640 0.189909020 C12 C 0.041642750 0.266351760 0.191785730 C13 C 0.213188630 0.144235380 0.235169310 C14 C 0.257352170 0.138369620 0.116637630 C15 C 0.120316370 0.075171120 0.193052150 C16 C 0.101131090 0.217466200 0.192346090 C17 C 0.247336590 0.055919630 0.307160340 C18 C 0.152545350 0.302585540 0.192296030 C19 C 0.255687850 0.143446700 0.270531040 C20 C 0.214094610 0.141468430 0.151478030 C21 C 0.187082740 -0.122168020 0.346095940 C22 C 0.155407350 -0.031448190 0.116356760 C23 C 0.153730260 -0.026329580 0.271023910 C24 C 0.161808400 0.059026270 0.235244000 C25 C 0.196371840 -0.029441630 0.307654550 C26 C 0.282385050 -0.031137690 0.379247180 C27 C 0.238471850 -0.128064320 0.007291890 C28 C -0.037032840 0.593126280 0.189919770 C29 C 0.234427130 -0.115713490 0.381823040 N1 N 0.292443450 0.042807420 0.045090320 N2 N 0.073129520 0.616906460 0.190487360 N3 N 0.289228010 0.052627580 0.343253510 H1 H 0.254553530 0.297666250 0.192916620 H2 H 0.328866020 0.104003390 0.045434070 H3 H 0.183672030 0.500088060 0.191647220 H4 H 0.110119920 0.676615990 0.190452750 H5 H 0.000949240 0.204515910 0.191799690 H6 H 0.296839530 0.203850580 0.116610540 H7 H 0.080725850 0.009551100 0.193089890 H8 H 0.295179770 0.208915430 0.270477620 H9 H 0.116703410 -0.098492080 0.115059570 H10 H 0.114994710 -0.093278220 0.272421070 H11 H 0.325661440 0.113791550 0.342828930 H12 H 0.230298630 -0.180786880 0.410752850 H13 H -0.082744760 0.636637400 0.189451350 H14 H 0.234957770 -0.195014110 -0.021138340 H15 H 0.012448220 0.772911800 0.189444190 H16 H 0.322536270 -0.038808480 -0.016104150 H17 H 0.317994890 -0.024937040 0.405452220 O1 O 0.146252510 -0.207452990 0.041549070 O2 O 0.142958210 -0.197391000 0.347149740 O3 O -0.078544280 0.380997880 0.190575760 #END data_TH1_02466 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,1/2-z 3 -x,1/2+y,-z 4 1/2-x,-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,1/2+z 7 +x,1/2-y,+z 8 1/2+x,+y,1/2-z _cell_length_a 13.0101 _cell_length_b 33.1156 _cell_length_c 13.5854 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.332451620 0.896937190 0.492335860 C2 C 0.162466870 1.054699360 0.580931280 C3 C 0.072247830 0.842858290 0.346194050 C4 C 0.349045280 0.974827850 0.485863950 C5 C 0.305200100 1.012628380 0.508639470 C6 C 0.092254560 0.805361720 0.163493620 C7 C 0.150028640 0.878776780 0.481825020 C8 C -0.020730120 0.824841720 0.300107760 C9 C 0.209459570 1.015009050 0.556531240 C10 C 0.168519470 0.841146640 0.299116520 C11 C 0.315212210 1.085130060 0.505258980 C12 C 0.157885800 0.979083950 0.581464020 C13 C 0.332887710 0.876217460 0.592801460 C14 C 0.256180690 0.858327490 0.343506150 C15 C 0.155391010 0.900512910 0.580874620 C16 C 0.200559700 0.942164090 0.559289350 C17 C 0.402985940 0.839437630 0.729551170 C18 C 0.296758710 0.940197290 0.511186160 C19 C 0.415480600 0.857166950 0.635950710 C20 C 0.246254420 0.876846830 0.433763220 C21 C 0.293527770 0.822560180 0.877016320 C22 C 0.064554190 0.861989980 0.438391410 C23 C 0.224657710 0.860829230 0.732305310 C24 C 0.236709150 0.878148140 0.640951730 C25 C 0.307623050 0.841146650 0.778295260 C26 C 0.474759550 0.802566810 0.865693150 C27 C -0.002490640 0.805962200 0.204785070 C28 C 0.223493840 1.089531820 0.551189570 C29 C 0.385202130 0.803134080 0.916506710 N1 N 0.175851410 0.822300300 0.208387180 N2 N 0.355762490 1.048033790 0.484173270 N3 N 0.484491710 0.820043990 0.774986860 H1 H 0.406672470 0.895438410 0.455216700 H2 H 0.244812530 0.821110050 0.174834770 H3 H 0.422971680 0.973321380 0.448888270 H4 H 0.424255800 1.046259130 0.449903210 H5 H 0.084320940 0.981941780 0.618274740 H6 H 0.330125940 0.856841930 0.306559850 H7 H 0.081278520 0.902009660 0.617930540 H8 H 0.489397930 0.855677080 0.598954400 H9 H -0.010634660 0.862799870 0.472715220 H10 H 0.152258160 0.861621360 0.771749230 H11 H 0.552657190 0.818856890 0.739974390 H12 H 0.379939060 0.789030130 0.988134890 H13 H 0.193458520 1.119299880 0.566853450 H14 H -0.067127880 0.792297100 0.167411490 H15 H 0.361635600 1.110645780 0.482628010 H16 H 0.107288070 0.791480210 0.092748630 H17 H 0.543656680 0.788285130 0.893832510 O1 O -0.105349300 0.826031430 0.339964340 O2 O 0.210989860 0.823717540 0.920697410 O3 O 0.079053820 1.057408200 0.622635220 #END data_TH1_02467 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,-y,1/2-z 3 -x,1/2+y,1/2-z 4 1/2-x,1/2-y,+z 5 -x,-y,-z 6 1/2-x,+y,1/2+z 7 +x,1/2-y,1/2+z 8 1/2+x,1/2+y,-z _cell_length_a 34.2662 _cell_length_b 14.4341 _cell_length_c 11.5667 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.893092910 0.084669020 0.683822980 C2 C 1.038869610 -0.079111720 0.835872640 C3 C 0.834209810 0.109749830 1.011975600 C4 C 0.968670580 0.086498450 0.684738020 C5 C 1.003487680 0.044699930 0.723473360 C6 C 0.800398080 0.276265260 1.081735140 C7 C 0.869992350 0.022392510 0.868848900 C8 C 0.814372090 0.113385390 1.126227130 C9 C 1.002346240 -0.034430280 0.794500420 C10 C 0.836004630 0.188321540 0.940107210 C11 C 1.073642190 0.041992250 0.728370850 C12 C 0.965912940 -0.071411490 0.826475400 C13 C 0.872239500 0.003175810 0.626511370 C14 C 0.854886730 0.184079520 0.831927830 C15 C 0.890185880 -0.061537210 0.815045630 C16 C 0.931901680 -0.030706160 0.788755460 C17 C 0.837771750 -0.078608900 0.477313560 C18 C 0.933457910 0.048731740 0.717455870 C19 C 0.856087880 0.002722160 0.517498690 C20 C 0.871584530 0.101801560 0.797507290 C21 C 0.816749350 -0.244379180 0.505945580 C22 C 0.851549430 0.026660410 0.974403420 C23 C 0.852762130 -0.155607610 0.658392260 C24 C 0.870648710 -0.076288620 0.697759060 C25 C 0.835987640 -0.158214280 0.547389890 C26 C 0.803274370 -0.159195920 0.326742100 C27 C 0.797633900 0.203316720 1.154932170 C28 C 1.074590610 -0.034136650 0.796771580 C29 C 0.800553720 -0.238049760 0.389701100 N1 N 0.818915080 0.269994130 0.977317280 N2 N 1.039384660 0.080950290 0.692170730 N3 N 0.821234850 -0.081376260 0.368118890 H1 H 0.894311630 0.145960600 0.628819380 H2 H 0.820233680 0.326128850 0.925753220 H3 H 0.969871370 0.147551840 0.629952190 H4 H 1.040132450 0.137576690 0.641348850 H5 H 0.966026170 -0.132359210 0.881231190 H6 H 0.856107980 0.245113050 0.777111350 H7 H 0.888969200 -0.122731690 0.869973730 H8 H 0.857304570 0.063787020 0.462735840 H9 H 0.849662590 -0.032581630 1.031729920 H10 H 0.850898800 -0.218025040 0.710213940 H11 H 0.822544920 -0.024335870 0.318124490 H12 H 0.786155190 -0.298485740 0.354545550 H13 H 1.102170570 -0.063333920 0.823975790 H14 H 0.782793740 0.210477000 1.236972640 H15 H 1.099870300 0.076339980 0.698452050 H16 H 0.788147820 0.343594940 1.101562950 H17 H 0.791422760 -0.153187820 0.240251000 O1 O 0.812505310 0.045644790 1.190144890 O2 O 0.814881680 -0.314490060 0.565750210 O3 O 1.038486480 -0.148119170 0.897880620 #END data_TH1_02468 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,1/2+z 3 1/2-x,+y,1/2+z 4 1/2+x,-y,+z _cell_length_a 27.9922 _cell_length_b 11.4432 _cell_length_c 13.4569 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.984264380 0.783954770 0.857333540 C2 C 0.841156770 1.069004470 0.661474100 C3 C 1.111375700 0.917453410 0.716042590 C4 C 0.911301060 0.922310970 0.870117610 C5 C 0.877085690 0.990691200 0.819799310 C6 C 1.190083070 0.990015630 0.826931310 C7 C 1.031426130 0.838287550 0.710855370 C8 C 1.154006890 0.962517940 0.662392270 C9 C 0.877062950 0.997190050 0.715353060 C10 C 1.110488970 0.911267970 0.820485970 C11 C 0.809313380 1.119661070 0.825816340 C12 C 0.911721880 0.934409970 0.661615240 C13 C 0.977523890 0.664710210 0.808258030 C14 C 1.069873850 0.868366700 0.870584700 C15 C 0.984996120 0.794510070 0.664234950 C16 C 0.945144730 0.867630140 0.710600380 C17 C 0.965757820 0.457058900 0.800155240 C18 C 0.944769230 0.861851240 0.815513890 C19 C 0.971540620 0.559770700 0.856771140 C20 C 1.031001790 0.832529810 0.815768400 C21 C 0.960015760 0.353759180 0.635146020 C22 C 1.071099000 0.880179600 0.662084550 C23 C 0.972265990 0.570041850 0.648203970 C24 C 0.977917630 0.670377000 0.703339950 C25 C 0.966080340 0.461492490 0.695633680 C26 C 0.953978530 0.249017610 0.793766880 C27 C 1.193256480 0.998252440 0.726743270 C28 C 0.807314720 1.129664210 0.725613280 C29 C 0.953945790 0.247214260 0.693129570 N1 N 1.150178440 0.948016480 0.873385610 N2 N 0.842941080 1.052591030 0.872484200 N3 N 0.959668460 0.350108670 0.846625380 H1 H 0.983958890 0.779534560 0.938279870 H2 H 1.149466310 0.943511860 0.948112610 H3 H 0.911010380 0.917886840 0.950745460 H4 H 0.843025630 1.047819500 0.947213700 H5 H 0.910749090 0.941245700 0.581297400 H6 H 1.069553390 0.863948180 0.951212370 H7 H 0.985303340 0.798931500 0.583411390 H8 H 0.971241240 0.555397120 0.937400850 H9 H 1.072908440 0.886050720 0.581774180 H10 H 0.972351410 0.570514580 0.567651840 H11 H 0.959449780 0.347140120 0.921421240 H12 H 0.949365850 0.165798600 0.653434420 H13 H 0.780273900 1.183429950 0.690894950 H14 H 1.225321930 1.031869440 0.692197360 H15 H 0.784479920 1.164043400 0.874665520 H16 H 1.218865350 1.016126910 0.875936650 H17 H 0.949518610 0.170769510 0.838101450 O1 O 1.155469650 0.968627230 0.571375120 O2 O 0.960208750 0.355802680 0.543947520 O3 O 0.840554810 1.075826530 0.570451360 #END data_TH1_02469 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,-z _cell_length_a 38.7161 _cell_length_b 13.4446 _cell_length_c 11.5122 _cell_angle_alpha 90.0 _cell_angle_beta 46.1176 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.265372260 0.323018850 0.748859540 C2 C 0.291206110 0.096860030 0.264255310 C3 C 0.372056230 0.182579680 0.716120300 C4 C 0.278964690 0.320487680 0.494647570 C5 C 0.285132480 0.262920200 0.378989720 C6 C 0.439635200 0.294076940 0.680403370 C7 C 0.304238560 0.176817390 0.744018870 C8 C 0.407778510 0.129214420 0.705664260 C9 C 0.284741630 0.158346870 0.385545490 C10 C 0.372109570 0.287058500 0.708276340 C11 C 0.297769570 0.254698110 0.143110790 C12 C 0.278103130 0.111828540 0.509334390 C13 C 0.218294260 0.281924340 0.906388650 C14 C 0.338061900 0.336886600 0.718342580 C15 C 0.264511720 0.129846780 0.763645960 C16 C 0.272079750 0.167894350 0.622315830 C17 C 0.138295150 0.287473450 1.169475590 C18 C 0.272542510 0.272852550 0.614361340 C19 C 0.179204670 0.337167890 1.031687060 C20 C 0.304684720 0.281769900 0.735989560 C21 C 0.094399460 0.129771770 1.323778260 C22 C 0.337495640 0.128311370 0.734180510 C23 C 0.177840600 0.128595400 1.049081970 C24 C 0.217800450 0.176970820 0.914508890 C25 C 0.137337040 0.182996030 1.179092560 C26 C 0.058194790 0.294757890 1.432814630 C27 C 0.441551660 0.193871850 0.687134640 C28 C 0.297760950 0.153957880 0.142536880 C29 C 0.054939460 0.194561580 1.449733890 N1 N 0.406165740 0.340263460 0.690494960 N2 N 0.291684180 0.308489940 0.257007160 N3 N 0.098384090 0.340813030 1.297613640 H1 H 0.265735230 0.403995750 0.742656350 H2 H 0.406137360 0.415015400 0.684911960 H3 H 0.279325360 0.401148540 0.488509950 H4 H 0.291954190 0.383324110 0.252542590 H5 H 0.277985710 0.031211110 0.511036380 H6 H 0.338409870 0.417544590 0.712168910 H7 H 0.264153190 0.048992280 0.769831430 H8 H 0.179579110 0.417826390 1.025474250 H9 H 0.338408660 0.047982200 0.739831300 H10 H 0.175972770 0.048270760 1.060210540 H11 H 0.099148420 0.415563960 1.290474760 H12 H 0.022647680 0.160336770 1.558206570 H13 H 0.302667390 0.113513820 0.050762900 H14 H 0.468471070 0.159541540 0.678795520 H15 H 0.302579240 0.298383800 0.053706040 H16 H 0.464415120 0.343307800 0.666675090 H17 H 0.029258970 0.344085400 1.525062660 O1 O 0.408328920 0.038169010 0.712218590 O2 O 0.092869640 0.038732680 1.334485670 O3 O 0.290990750 0.005600840 0.267883220 #END data_TH1_02470 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,1/2+z 3 1/2-x,1/2+y,1/2+z 4 1/2+x,1/2-y,+z _cell_length_a 13.6656 _cell_length_b 12.0574 _cell_length_c 17.1633 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.009032490 0.617266050 0.100296940 C2 C 0.141710440 0.889883980 0.357857600 C3 C 0.235636750 0.368187280 0.100269790 C4 C -0.028611260 0.716172170 0.230850230 C5 C 0.006374830 0.782590320 0.292461060 C6 C 0.190820430 0.142649250 0.100256720 C7 C 0.180885450 0.558656200 0.100292740 C8 C 0.317477860 0.286910560 0.100243430 C9 C 0.103993030 0.819797690 0.293201950 C10 C 0.137508310 0.332731580 0.100280150 C11 C -0.023102820 0.876513700 0.413824010 C12 C 0.166426660 0.789782160 0.231503580 C13 C 0.034210570 0.688135810 0.029293110 C14 C 0.060481580 0.410535620 0.100293200 C15 C 0.189782110 0.684952120 0.100291130 C16 C 0.132408470 0.724960080 0.171324760 C17 C 0.006380740 0.782520630 -0.091902640 C18 C 0.034211850 0.688154530 0.171287190 C19 C -0.028608320 0.716130590 -0.030277970 C20 C 0.082662310 0.521943430 0.100298180 C21 C 0.141722270 0.889772190 -0.157323300 C22 C 0.255969860 0.482599420 0.100276590 C23 C 0.166427810 0.789737720 -0.030941620 C24 C 0.132407360 0.724942330 0.029250150 C25 C 0.103999530 0.819723250 -0.092650570 C26 C -0.023098190 0.876414330 -0.213277080 C27 C 0.286681610 0.171182200 0.100243440 C28 C 0.069853200 0.915013090 0.418073270 C29 C 0.069860100 0.914903720 -0.217534270 N1 N 0.117725820 0.220083800 0.100276090 N2 N -0.054888700 0.812239840 0.353267550 N3 N -0.054883080 0.812151990 -0.152713870 H1 H -0.066735810 0.588888230 0.100301400 H2 H 0.047458840 0.194899900 0.100282360 H3 H -0.104076040 0.687885190 0.230833180 H4 H -0.124707630 0.785519030 0.352620440 H5 H 0.241159610 0.819743400 0.233793870 H6 H -0.015000430 0.382307560 0.100297870 H7 H 0.265437920 0.713279880 0.100290210 H8 H -0.104073280 0.687844230 -0.030258430 H9 H 0.332264200 0.507204290 0.100265000 H10 H 0.241161430 0.819696320 -0.033235020 H11 H -0.124704260 0.785438820 -0.152060100 H12 H 0.092796630 0.965572360 -0.266221190 H13 H 0.092788860 0.965695430 0.466753470 H14 H 0.342821570 0.107956000 0.100234200 H15 H -0.077501770 0.894325180 0.457986360 H16 H 0.166542390 0.057131620 0.100256230 H17 H -0.077497690 0.894217270 -0.257440560 O1 O 0.403510720 0.316169740 0.100254830 O2 O 0.226596510 0.923004890 -0.159047980 O3 O 0.226584200 0.923119210 0.359575380 #END data_TH1_02471 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,1/2+y,1/2-z 4 1/2-x,-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,1/2-y,1/2+z 8 1/2+x,+y,1/2-z _cell_length_a 12.6689 _cell_length_b 25.3002 _cell_length_c 18.7801 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.379413910 0.520490110 0.775428140 C2 C 0.078287480 0.671612300 0.662958460 C3 C 0.179828670 0.382778960 0.790156020 C4 C 0.331475910 0.591055300 0.680900540 C5 C 0.256202420 0.627387090 0.655156470 C6 C 0.241181560 0.285959760 0.732662240 C7 C 0.217673450 0.474870210 0.812469320 C8 C 0.107064670 0.336959020 0.797213070 C9 C 0.158282250 0.633422590 0.689614260 C10 C 0.277663230 0.377716090 0.755306040 C11 C 0.206140120 0.693263520 0.569239110 C12 C 0.136377310 0.602647310 0.750256860 C13 C 0.391009140 0.537862970 0.852938620 C14 C 0.346049590 0.421429370 0.748933420 C15 C 0.199008600 0.530891360 0.840082610 C16 C 0.209747230 0.567166330 0.775456810 C17 C 0.481478780 0.563411380 0.959901520 C18 C 0.307783330 0.561493740 0.740357340 C19 C 0.484524270 0.547594340 0.887938440 C20 C 0.315702610 0.469249580 0.777346680 C21 C 0.380233730 0.585853890 1.071420150 C22 C 0.151030610 0.432161720 0.818641320 C23 C 0.290199510 0.558966170 0.958337910 C24 C 0.293020000 0.543522610 0.888102170 C25 C 0.384430980 0.569196990 0.995538990 C26 C 0.573689060 0.588892230 1.066441360 C27 C 0.146095090 0.288149820 0.765496900 C28 C 0.110575300 0.700985750 0.599851160 C29 C 0.483108470 0.595194540 1.103796720 N1 N 0.305786120 0.329068860 0.727325070 N2 N 0.277526190 0.657718300 0.595479760 N3 N 0.574084720 0.573501830 0.996650290 H1 H 0.455037020 0.516128300 0.748323180 H2 H 0.375827010 0.325535810 0.702411630 H3 H 0.406810510 0.586697070 0.653916670 H4 H 0.347638500 0.653332770 0.570905950 H5 H 0.060285750 0.608221120 0.775563650 H6 H 0.421383470 0.417103280 0.721939140 H7 H 0.123496300 0.535243690 0.867142950 H8 H 0.559837550 0.543242510 0.860925610 H9 H 0.075202550 0.434760490 0.845151380 H10 H 0.216794030 0.563776160 0.987278710 H11 H 0.643436140 0.569336430 0.971045910 H12 H 0.485401920 0.607410710 1.158963940 H13 H 0.055801360 0.729406390 0.577819700 H14 H 0.096771250 0.253346830 0.768845990 H15 H 0.231514140 0.714716370 0.522352020 H16 H 0.271496350 0.250061660 0.708795020 H17 H 0.650832250 0.595647220 1.089584850 O1 O 0.021422810 0.340576860 0.827388280 O2 O 0.296415070 0.591105850 1.103433100 O3 O -0.007548550 0.677438150 0.692242320 #END data_TH1_02472 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,+y,1/2-z 4 1/2-x,1/2-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,-y,1/2+z 8 1/2+x,1/2+y,1/2-z _cell_length_a 10.4198 _cell_length_b 20.0309 _cell_length_c 26.9544 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.613772310 0.840217770 0.152930930 C2 C 0.747733960 1.101771190 0.229293390 C3 C 0.713927680 0.867161490 -0.001060410 C4 C 0.734244120 0.912055920 0.217841560 C5 C 0.764668020 0.976499370 0.235293510 C6 C 0.869997330 0.776029570 -0.050743260 C7 C 0.606351800 0.901335740 0.074142780 C8 C 0.744521010 0.879595560 -0.054147660 C9 C 0.716315490 1.033559300 0.211226290 C10 C 0.762293280 0.810748430 0.023830590 C11 C 0.873949680 1.046447720 0.294231750 C12 C 0.637002340 1.025462550 0.169400560 C13 C 0.467223930 0.842242080 0.152292020 C14 C 0.732646350 0.799449070 0.074174490 C15 C 0.523180020 0.944877230 0.107778130 C16 C 0.607211610 0.962604780 0.152313950 C17 C 0.252609990 0.804676570 0.168869470 C18 C 0.656395240 0.905717360 0.176827520 C19 C 0.386359810 0.795324620 0.172716600 C20 C 0.655540250 0.844484250 0.098700360 C21 C 0.061409070 0.871465040 0.140255320 C22 C 0.635383970 0.912281630 0.025005190 C23 C 0.287365650 0.908140860 0.124047890 C24 C 0.417932350 0.899093900 0.127764750 C25 C 0.202276770 0.861069860 0.144543440 C26 C 0.038503560 0.766115780 0.185864870 C27 C 0.826651980 0.829232190 -0.076839590 C28 C 0.830663370 1.103324690 0.272821130 C29 C -0.016110380 0.819188440 0.162980970 N1 N 0.839567300 0.766434810 -0.001917680 N2 N 0.842721240 0.984623940 0.276438350 N3 N 0.168639440 0.758434380 0.188998780 H1 H 0.651753240 0.796345140 0.171857520 H2 H 0.874067820 0.726102490 0.015965610 H3 H 0.772058880 0.868342300 0.236681960 H4 H 0.877217910 0.943726780 0.293599740 H5 H 0.601335920 1.070376780 0.151703840 H6 H 0.770456860 0.755755580 0.093042010 H7 H 0.485265280 0.988683830 0.088877930 H8 H 0.424222980 0.751627460 0.191563570 H9 H 0.599671100 0.955216210 0.004788260 H10 H 0.245593740 0.951005750 0.105558290 H11 H 0.204864980 0.718120040 0.206387940 H12 H -0.119408100 0.823845130 0.161111280 H13 H 0.857082660 1.151506640 0.287776620 H14 H 0.852433450 0.835432200 -0.115433290 H15 H 0.935610220 1.046609040 0.326584660 H16 H 0.931085170 0.738110310 -0.066965490 H17 H -0.017509840 0.726794100 0.202956550 O1 O 0.703313350 0.928494000 -0.076499530 O2 O 0.015647780 0.920292620 0.119178220 O3 O 0.706557680 1.152138070 0.208811900 #END data_TH1_02473 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 3/4-y,1/4+x,1/4+z 3 -x,1/2-y,+z 4 1/4+y,1/4-x,1/4+z 5 1/2+x,1/2+y,1/2+z 6 1/4-y,3/4+x,3/4+z 7 1/2-x,-y,1/2+z 8 3/4+y,3/4-x,3/4+z 9 -x,-y,-z 10 1/4+y,3/4-x,3/4-z 11 +x,1/2+y,-z 12 3/4-y,3/4+x,3/4-z 13 1/2-x,1/2-y,1/2-z 14 3/4+y,1/4-x,1/4-z 15 1/2+x,+y,1/2-z 16 1/4-y,1/4+x,1/4-z _cell_length_a 28.4837 _cell_length_b 28.4837 _cell_length_c 15.5264 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.195942320 0.123351240 -0.043939070 C2 C 0.392249940 0.174825630 -0.074043250 C3 C 0.132375130 0.260402220 -0.063440240 C4 C 0.276745920 0.111190090 -0.117100890 C5 C 0.324280230 0.124689580 -0.122513720 C6 C 0.059391910 0.278076510 -0.178569070 C7 C 0.188300350 0.206058910 -0.002321050 C8 C 0.112112960 0.308482700 -0.066711070 C9 C 0.342184550 0.160295180 -0.068920690 C10 C 0.115285780 0.224408930 -0.117056630 C11 C 0.400352370 0.115410080 -0.187517530 C12 C 0.311959710 0.182321150 -0.009697810 C13 C 0.191094570 0.111652870 0.051669390 C14 C 0.134758660 0.178941790 -0.113402420 C15 C 0.228165930 0.189264340 0.055840080 C16 C 0.265556100 0.169192770 -0.004327790 C17 C 0.170175060 0.065875080 0.175748240 C18 C 0.248023110 0.133383110 -0.058518120 C19 C 0.172052020 0.071231430 0.085533780 C20 C 0.170811850 0.170229410 -0.056514920 C21 C 0.185690020 0.095998440 0.325724950 C22 C 0.169250320 0.250414000 -0.005973420 C23 C 0.206736850 0.142160630 0.193956980 C24 C 0.208595590 0.147450120 0.105922700 C25 C 0.187481120 0.101253850 0.230494840 C26 C 0.148929270 0.019447990 0.299110180 C27 C 0.074185030 0.314232350 -0.128832120 C28 C 0.419777640 0.149357440 -0.137905230 C29 C 0.164941490 0.052095980 0.355320580 N1 N 0.078994940 0.234344450 -0.173546880 N2 N 0.354105790 0.103084850 -0.180746800 N3 N 0.151240820 0.025659120 0.211889980 H1 H 0.182433930 0.095722240 -0.085768960 H2 H 0.066821070 0.208537110 -0.211850430 H3 H 0.263275920 0.083672190 -0.158756420 H4 H 0.341219200 0.077618700 -0.219034180 H5 H 0.326817060 0.209602600 0.030633290 H6 H 0.121314630 0.151410280 -0.155056030 H7 H 0.241653220 0.216854160 0.097601690 H8 H 0.158596870 0.043718960 0.043850030 H9 H 0.181613760 0.278880710 0.034433240 H10 H 0.219755920 0.168741240 0.237844420 H11 H 0.138877950 0.000389880 0.172595490 H12 H 0.162613010 0.046151110 0.423987920 H13 H 0.456485910 0.158312380 -0.144795130 H14 H 0.057962950 0.348433020 -0.134318970 H15 H 0.420243960 0.096109290 -0.235284030 H16 H 0.031270950 0.281677620 -0.225066110 H17 H 0.133410080 -0.013370260 0.319886040 O1 O 0.126535540 0.340340090 -0.020510290 O2 O 0.200582130 0.126449350 0.374542070 O3 O 0.408522830 0.205802800 -0.027896760 #END data_TH1_02474 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 44.4682 _cell_length_b 10.1234 _cell_length_c 14.803 _cell_angle_alpha 90.0 _cell_angle_beta 128.5829 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.372546970 0.998935660 0.066281470 C2 C 0.223336520 0.958180440 -0.040207970 C3 C 0.446141660 0.952548050 0.436643940 C4 C 0.304888400 0.892228210 -0.053921230 C5 C 0.268951960 0.885136330 -0.077336270 C6 C 0.506322880 0.770572480 0.550443080 C7 C 0.392923770 1.054374690 0.258474670 C8 C 0.470365540 0.941853560 0.564498650 C9 C 0.261127970 0.964793350 -0.016261460 C10 C 0.453247140 0.872935280 0.373812340 C11 C 0.205660250 0.790405980 -0.185536290 C12 C 0.289706660 1.051851280 0.068724120 C13 C 0.375564490 1.146328690 0.050973490 C14 C 0.430096000 0.883924860 0.252589920 C15 C 0.358808210 1.147218400 0.180394970 C16 C 0.324797610 1.058901370 0.091696410 C17 C 0.386115960 1.339780870 -0.019811910 C18 C 0.332283020 0.978368070 0.029730330 C19 C 0.384485430 1.201107070 -0.014845350 C20 C 0.400370170 0.973840210 0.196415540 C21 C 0.380382070 1.567551460 0.036910620 C22 C 0.415550540 1.043516930 0.376786950 C23 C 0.369705810 1.362285110 0.107997290 C24 C 0.368103360 1.226958020 0.112951110 C25 C 0.378747030 1.421196110 0.041489280 C26 C 0.396812850 1.532179540 -0.091697770 C27 C 0.501042380 0.844103410 0.615977870 C28 C 0.196295280 0.864201530 -0.129997220 C29 C 0.390043220 1.616032260 -0.034877960 N1 N 0.483371830 0.783498820 0.432955950 N2 N 0.240774860 0.799533880 -0.160902350 N3 N 0.395009950 1.398035390 -0.085181130 H1 H 0.378306720 0.936771550 0.018449110 H2 H 0.488404470 0.726634300 0.387824720 H3 H 0.310637850 0.830322690 -0.101543220 H4 H 0.246436170 0.742623930 -0.204492710 H5 H 0.282790180 1.111822710 0.114218030 H6 H 0.435822360 0.822024960 0.204909290 H7 H 0.353058100 1.209280490 0.228161200 H8 H 0.390223550 1.139158580 -0.062473370 H9 H 0.410832590 1.103359210 0.427654660 H10 H 0.364187060 1.427677410 0.154178960 H11 H 0.400272650 1.339590600 -0.128973180 H12 H 0.391694830 1.721716740 -0.041759320 H13 H 0.168267970 0.854712980 -0.151447420 H14 H 0.519688730 0.831557870 0.708766960 H15 H 0.185952420 0.720100510 -0.252472530 H16 H 0.528952460 0.697488900 0.587135760 H17 H 0.404026930 1.566354380 -0.145421830 O1 O 0.464626260 1.010358390 0.620825380 O2 O 0.374061430 1.640225670 0.089765540 O3 O 0.215965990 1.026783840 0.012130080 #END data_TH1_02475 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,1/2+z 3 1/2-x,+y,1/2+z 4 1/2+x,-y,+z _cell_length_a 19.1833 _cell_length_b 7.4553 _cell_length_c 17.6044 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.726104730 0.604791300 0.916473700 C2 C 0.531818790 0.018891660 0.962709840 C3 C 0.869012710 0.353053420 0.760173670 C4 C 0.598790510 0.489289060 0.918460600 C5 C 0.553211090 0.343521230 0.930178330 C6 C 0.907089280 0.518300320 0.624330770 C7 C 0.803025520 0.359127990 0.876996460 C8 C 0.918541770 0.258504920 0.708999640 C9 C 0.579377750 0.173601820 0.950201750 C10 C 0.841720750 0.522273250 0.740885970 C11 C 0.436396190 0.226642370 0.933101260 C12 C 0.651814720 0.150945430 0.958397290 C13 C 0.766976290 0.607840180 0.990937540 C14 C 0.794797520 0.610722160 0.789849030 C15 C 0.775792640 0.292081080 0.953437980 C16 C 0.696378640 0.293059890 0.946980170 C17 C 0.817292770 0.735574500 1.103519280 C18 C 0.669420520 0.463002870 0.926896490 C19 C 0.778199980 0.755640650 1.036228140 C20 C 0.776005780 0.529029830 0.856950280 C21 C 0.885785840 0.544380780 1.195035700 C22 C 0.848819690 0.273003080 0.829139360 C23 C 0.832129010 0.418644310 1.076757220 C24 C 0.793989550 0.437978640 1.011058120 C25 C 0.844483620 0.567174640 1.124211400 C26 C 0.867248190 0.866291050 1.215921100 C27 C 0.935226000 0.355557640 0.639470260 C28 C 0.458137780 0.059934480 0.952432260 C29 C 0.894837070 0.708259950 1.239083200 N1 N 0.861687140 0.600713630 0.672977220 N2 N 0.481902620 0.365400730 0.922136350 N3 N 0.829541460 0.881506550 1.150327070 H1 H 0.705275800 0.735875880 0.900974990 H2 H 0.842095490 0.721802180 0.659290740 H3 H 0.578065310 0.619880070 0.903019830 H4 H 0.463294450 0.487096680 0.907801720 H5 H 0.670306770 0.018483500 0.973845330 H6 H 0.774036870 0.741293400 0.774434590 H7 H 0.796590130 0.161190820 0.968907270 H8 H 0.757449410 0.886194350 1.020771230 H9 H 0.870756330 0.142683370 0.842339680 H10 H 0.853770990 0.290857570 1.094271310 H11 H 0.810036910 1.001875980 1.135410300 H12 H 0.924433730 0.700558460 1.291271930 H13 H 0.420838400 -0.047081420 0.960707810 H14 H 0.970998850 0.293831340 0.599827530 H15 H 0.381887120 0.259674650 0.925227100 H16 H 0.918862840 0.592410470 0.572986780 H17 H 0.873421920 0.989416040 1.247884870 O1 O 0.942896330 0.110889870 0.724792410 O2 O 0.909950830 0.398689470 1.214049330 O3 O 0.553617990 -0.130311120 0.980172160 #END data_TH1_02476 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,+z 3 1/4-x,1/4+y,1/4+z 4 1/4+x,1/4-y,1/4+z 5 +x,1/2+y,1/2+z 6 -x,1/2-y,1/2+z 7 1/4-x,3/4+y,3/4+z 8 1/4+x,3/4-y,3/4+z 9 1/2+x,+y,1/2+z 10 1/2-x,-y,1/2+z 11 3/4-x,1/4+y,3/4+z 12 3/4+x,1/4-y,3/4+z 13 1/2+x,1/2+y,+z 14 1/2-x,1/2-y,+z 15 3/4-x,3/4+y,1/4+z 16 3/4+x,3/4-y,1/4+z _cell_length_a 18.9245 _cell_length_b 61.3749 _cell_length_c 10.7438 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.661806820 0.946359180 0.636315190 C2 C 0.373791530 0.952011680 0.454754830 C3 C 0.625891580 0.912259420 0.981665420 C4 C 0.571798160 0.940332420 0.458022040 C5 C 0.501171500 0.941958160 0.417267670 C6 C 0.702956910 0.875134140 1.044203660 C7 C 0.601394120 0.941296520 0.836184290 C8 C 0.610720770 0.901332490 1.102272030 C9 C 0.448446160 0.950218970 0.496703980 C10 C 0.677926670 0.904145390 0.900346340 C11 C 0.414576950 0.936809540 0.256102680 C12 C 0.467155440 0.956853050 0.617672740 C13 C 0.676964350 0.969657000 0.678642260 C14 C 0.691879290 0.914640330 0.786220010 C15 C 0.565346200 0.961682470 0.784960950 C16 C 0.536059400 0.955277310 0.657609780 C17 C 0.740642120 1.003410820 0.692693650 C18 C 0.588497860 0.946953740 0.576899460 C19 C 0.734488210 0.982082880 0.645136530 C20 C 0.653793790 0.932980210 0.755372460 C21 C 0.694768310 1.034376760 0.823933960 C22 C 0.587850100 0.931032500 0.947537430 C23 C 0.630667480 0.998813620 0.805730390 C24 C 0.624575740 0.977993610 0.759409980 C25 C 0.688845240 1.011908950 0.773199510 C26 C 0.805279120 1.037073590 0.705456690 C27 C 0.653679720 0.882086750 1.126551890 C28 C 0.361380800 0.944599110 0.327745050 C29 C 0.757383940 1.046221880 0.783200760 N1 N 0.715275950 0.885667310 0.934183350 N2 N 0.482598070 0.935437490 0.298283050 N3 N 0.797840290 1.016335150 0.660853370 H1 H 0.702241970 0.939934780 0.574005200 H2 H 0.752485350 0.879889990 0.875856340 H3 H 0.612090540 0.933933530 0.395987950 H4 H 0.520409350 0.929530470 0.241604200 H5 H 0.425341490 0.963137430 0.676548740 H6 H 0.732150690 0.908246960 0.724125020 H7 H 0.524970910 0.968095500 0.847179680 H8 H 0.774757710 0.975678250 0.583075730 H9 H 0.548149220 0.936868840 1.012175150 H10 H 0.591709490 1.005830570 0.867892420 H11 H 0.834840180 1.010221270 0.603236600 H12 H 0.764763080 1.062669840 0.816912640 H13 H 0.308097890 0.945479260 0.291688510 H14 H 0.645169970 0.873396720 1.212835150 H15 H 0.406376910 0.931231990 0.161547980 H16 H 0.735368610 0.860874550 1.060623560 H17 H 0.852107750 1.045618850 0.674188710 O1 O 0.565551750 0.908151520 1.174422190 O2 O 0.650177300 1.042078850 0.894276910 O3 O 0.327055440 0.959163690 0.522629670 #END data_TH1_02477 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 +z,+x,+y 3 +y,+z,+x 4 -x,-y,-z 5 -z,-x,-y 6 -y,-z,-x _cell_length_a 21.5208 _cell_length_b 21.5208 _cell_length_c 21.5208 _cell_angle_alpha 116.8983 _cell_angle_beta 116.8983 _cell_angle_gamma 116.8983 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.186975620 0.909551620 0.762611850 C2 C -0.244225300 0.589419930 0.579680380 C3 C 0.050632960 0.637936380 0.454003230 C4 C 0.026295860 0.859038000 0.717920320 C5 C -0.078644320 0.778997870 0.672667330 C6 C 0.068304420 0.666806360 0.346465080 C7 C 0.087970950 0.715338210 0.608483930 C8 C 0.001708940 0.540637200 0.347887900 C9 C -0.133546170 0.674482570 0.627622360 C10 C 0.104816090 0.742590770 0.499718430 C11 C -0.231060070 0.726155520 0.628543330 C12 C -0.082247380 0.650792640 0.628306030 C13 C 0.275935940 0.943131290 0.860163730 C14 C 0.150923190 0.834293720 0.600406050 C15 C 0.087233720 0.716986240 0.679851230 C16 C 0.020168120 0.728807070 0.672432920 C17 C 0.466854830 1.075878500 1.059055530 C18 C 0.074411980 0.833451320 0.717415060 C19 C 0.396896710 1.060733860 0.980428200 C20 C 0.142171900 0.819986780 0.653497970 C21 C 0.486930210 0.987337140 1.097560840 C22 C 0.043024080 0.625930900 0.510207020 C23 C 0.290223520 0.853507480 0.892137480 C24 C 0.221806280 0.838549140 0.815263040 C25 C 0.414065420 0.972512090 1.015504050 C26 C 0.658941680 1.210532110 1.258959670 C27 C 0.015170680 0.564020230 0.298064730 C28 C -0.288265220 0.624172160 0.583969700 C29 C 0.613807610 1.115115980 1.222930620 N1 N 0.112170070 0.754148500 0.444215710 N2 N -0.129350330 0.802057310 0.671851180 N3 N 0.588753230 1.192877610 1.180501550 H1 H 0.228783320 0.990270990 0.797299380 H2 H 0.150977640 0.829107970 0.477077930 H3 H 0.067965820 0.939448550 0.752476500 H4 H -0.089920530 0.876889880 0.704119310 H5 H -0.126673650 0.569582150 0.592994780 H6 H 0.192574060 0.914711780 0.634988390 H7 H 0.045482800 0.636383260 0.645206770 H8 H 0.438514850 1.141116370 1.014948080 H9 H 0.000801550 0.544297420 0.472850210 H10 H 0.252302130 0.775836580 0.861432530 H11 H 0.626338300 1.266708490 1.211468010 H12 H 0.671675230 1.132093810 1.287193190 H13 H -0.368584070 0.565943060 0.550349460 H14 H -0.018655400 0.496593610 0.220679680 H15 H -0.262421050 0.753454260 0.632477880 H16 H 0.079111480 0.685757790 0.310694660 H17 H 0.752936370 1.306056050 1.351691150 O1 O -0.045886440 0.448701750 0.306666720 O2 O 0.442587640 0.898375830 1.061319600 O3 O -0.293453200 0.497800310 0.539980020 #END data_TH1_02478 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 12.4327 _cell_length_b 25.0239 _cell_length_c 15.1184 _cell_angle_alpha 90.0 _cell_angle_beta 125.0613 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.931386050 0.825558090 0.511185500 C2 C 0.957572840 0.605715110 0.643679040 C3 C 1.325888510 0.844397360 0.597915690 C4 C 0.832771770 0.730148120 0.465523890 C5 C 0.842505710 0.677065190 0.500706150 C6 C 1.373602690 0.884659900 0.451568910 C7 C 1.170955920 0.818984880 0.638210040 C8 C 1.464396910 0.849822640 0.633328530 C9 C 0.946293490 0.661576180 0.605675160 C10 C 1.220628670 0.859175360 0.492975800 C11 C 0.756756510 0.587542670 0.464151430 C12 C 1.040512730 0.699844490 0.675274990 C13 C 0.933804400 0.857061890 0.598863400 C14 C 1.089670040 0.853867300 0.460266620 C15 C 1.124182840 0.797948500 0.705593620 C16 C 1.031172630 0.751670880 0.641074240 C17 C 0.862437680 0.921663250 0.672332910 C18 C 0.926448500 0.766701720 0.535459770 C19 C 0.846309140 0.896321810 0.582125070 C20 C 1.066154310 0.833975980 0.532596140 C21 C 0.984301860 0.933564060 0.873713410 C22 C 1.298710670 0.824195620 0.669995030 C23 C 1.054117350 0.866856860 0.792461360 C24 C 1.038532460 0.842082120 0.704514460 C25 C 0.966305450 0.907122340 0.777965110 C26 C 0.789263370 0.986610020 0.744167950 C27 C 1.479223350 0.871202120 0.551215850 C28 C 0.853999800 0.570047220 0.563967540 C29 C 0.886954310 0.974528980 0.847780320 N1 N 1.247680740 0.879041890 0.422220050 N2 N 0.749948720 0.639314380 0.432385030 N3 N 0.776182960 0.961306050 0.658316630 H1 H 0.850569690 0.837131180 0.429688660 H2 H 1.172213470 0.889591910 0.347172450 H3 H 0.752290710 0.741692170 0.384352380 H4 H 0.675773150 0.650484540 0.357309620 H5 H 1.119204070 0.686653880 0.755560200 H6 H 1.009139550 0.865389710 0.379097600 H7 H 1.204882670 0.786391620 0.786964140 H8 H 0.765825680 0.907842480 0.500937340 H9 H 1.381904970 0.813182030 0.750194310 H10 H 1.133047960 0.856583410 0.874792980 H11 H 0.701933810 0.971647390 0.582661840 H12 H 0.894685710 0.995272490 0.913977460 H13 H 0.856684650 0.528829660 0.586686860 H14 H 1.577654000 0.876114020 0.571990060 H15 H 0.678975740 0.561640380 0.403872180 H16 H 1.382675600 0.900599830 0.389523620 H17 H 0.716057150 1.016914730 0.723329910 O1 O 1.557516610 0.837145430 0.724465490 O2 O 1.074258970 0.921463260 0.966451750 O3 O 1.047350030 0.591423380 0.734880780 #END data_TH1_02479 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,-y,1/2-z 3 -x,1/2+y,1/2-z 4 1/2-x,1/2-y,+z 5 -x,-y,-z 6 1/2-x,+y,1/2+z 7 +x,1/2-y,1/2+z 8 1/2+x,1/2+y,-z _cell_length_a 35.0731 _cell_length_b 11.1208 _cell_length_c 22.5071 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.027454130 0.077329230 0.929468730 C2 C 0.063206470 0.557593460 1.013013370 C3 C 0.139671500 -0.039671770 0.876420470 C4 C 0.022972420 0.238853510 1.012069590 C5 C 0.032226750 0.356264080 1.030808800 C6 C 0.169640480 -0.258431760 0.914819700 C7 C 0.087828150 0.103292080 0.876010910 C8 C 0.178549080 -0.074298230 0.856369280 C9 C 0.053280790 0.433588550 0.993733770 C10 C 0.118283040 -0.115158380 0.913952190 C11 C 0.029265500 0.510649890 1.105486870 C12 C 0.065017230 0.392124170 0.937564560 C13 C 0.007574890 0.101335580 0.870252930 C14 C 0.081441820 -0.081425310 0.932683720 C15 C 0.066402190 0.218475540 0.860102970 C16 C 0.056012400 0.277558420 0.919202110 C17 C -0.041601850 0.086959170 0.796356490 C18 C 0.034851440 0.200819290 0.956865310 C19 C -0.027186500 0.055898280 0.852787660 C20 C 0.066650260 0.026652770 0.913700070 C21 C -0.035744890 0.196616910 0.698766340 C22 C 0.123780490 0.070218310 0.857771430 C23 C 0.014605310 0.208243080 0.777480190 C24 C 0.028720240 0.178019230 0.832540450 C25 C -0.020832770 0.163236820 0.758373570 C26 C -0.091192260 0.071281070 0.722971060 C27 C 0.191692800 -0.190064040 0.878773340 C28 C 0.049412220 0.589465220 1.072032350 C29 C -0.072677230 0.144129880 0.684327940 N1 N 0.133997450 -0.223245010 0.932233290 N2 N 0.020723780 0.397309580 1.086066630 N3 N -0.076466520 0.042795510 0.777430900 H1 H 0.011128770 0.018159630 0.958547820 H2 H 0.118642670 -0.277119220 0.959087160 H3 H 0.006712670 0.179885770 1.041021400 H4 H 0.005663620 0.341827020 1.112523210 H5 H 0.081186150 0.453827780 0.910082310 H6 H 0.065170110 -0.140333760 0.961648750 H7 H 0.082705490 0.277552790 0.831070020 H8 H -0.043439380 -0.003043340 0.881761790 H9 H 0.140971450 0.126299230 0.828889470 H10 H 0.029894330 0.266733790 0.747201970 H11 H -0.091278840 -0.011770070 0.804680990 H12 H -0.085076500 0.164975940 0.641552480 H13 H 0.055716180 0.678528500 1.088648580 H14 H 0.219781770 -0.220388610 0.865783630 H15 H 0.018779340 0.532713900 1.149421590 H16 H 0.178917040 -0.344663900 0.931900750 H17 H -0.118646020 0.031465210 0.713029130 O1 O 0.197651740 -0.009709390 0.823661860 O2 O -0.018062110 0.262964350 0.664996770 O3 O 0.081550010 0.626354370 0.981343560 #END data_TH1_02480 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,+y,1/2-z 4 1/2-x,1/2-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,-y,1/2+z 8 1/2+x,1/2+y,1/2-z _cell_length_a 11.4821 _cell_length_b 23.1738 _cell_length_c 26.0775 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.768215820 0.612199800 0.297422620 C2 C 0.927988850 0.724678400 0.483215130 C3 C 0.684480820 0.761804250 0.206149300 C4 C 0.926003350 0.623717640 0.367651420 C5 C 0.961846860 0.652034070 0.412831550 C6 C 0.768670640 0.774450840 0.106521170 C7 C 0.672657540 0.705635910 0.283998290 C8 C 0.652081550 0.814495670 0.176898440 C9 C 0.891110360 0.694529440 0.435568920 C10 C 0.756022080 0.719049140 0.184302480 C11 C 1.104509260 0.665146770 0.479339070 C12 C 0.783852600 0.708447650 0.412574950 C13 C 0.648699270 0.589084650 0.312930000 C14 C 0.786179050 0.669252130 0.212390230 C15 C 0.635869680 0.690592530 0.338685100 C16 C 0.748730280 0.680857330 0.368477860 C17 C 0.496556040 0.518929890 0.323206150 C18 C 0.820589480 0.638259610 0.346037210 C19 C 0.609894320 0.533288180 0.306764300 C20 C 0.744562920 0.663025790 0.261605590 C21 C 0.304339520 0.546277300 0.363078380 C22 C 0.643309710 0.754209030 0.256526100 C23 C 0.466151080 0.617561640 0.351379510 C24 C 0.576742240 0.631654400 0.335352310 C25 C 0.424018000 0.560910670 0.345594500 C26 C 0.345372800 0.447978580 0.333118320 C27 C 0.700281120 0.817155210 0.125248780 C28 C 1.040685540 0.706368150 0.503130810 C29 C 0.271252330 0.486256540 0.354923050 N1 N 0.796409770 0.726644600 0.134719270 N2 N 1.067366180 0.638438100 0.435540360 N3 N 0.454851690 0.463216330 0.317557830 H1 H 0.823697490 0.579339810 0.280124360 H2 H 0.847586590 0.695996980 0.119162880 H3 H 0.981242340 0.590985350 0.350407660 H4 H 1.117843660 0.608020560 0.419203950 H5 H 0.731421710 0.741350340 0.431015850 H6 H 0.841440880 0.636509830 0.195175600 H7 H 0.580476650 0.723406180 0.355955110 H8 H 0.665177580 0.500568380 0.289529330 H9 H 0.588411600 0.787904950 0.272242760 H10 H 0.408171500 0.648877570 0.368750840 H11 H 0.506903530 0.433247060 0.301527790 H12 H 0.185160030 0.472874450 0.366829690 H13 H 1.072461380 0.726704960 0.537739710 H14 H 0.679906970 0.854451410 0.101985560 H15 H 1.188400650 0.650978500 0.493565130 H16 H 0.805260670 0.775668640 0.068251130 H17 H 0.322340890 0.403221220 0.326751750 O1 O 0.589833040 0.852268470 0.195275130 O2 O 0.239752610 0.582268850 0.382673220 O3 O 0.867569000 0.761861560 0.503613480 #END data_TH1_02481 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 +z,+x,+y 3 +y,+z,+x 4 -x,-y,-z 5 -z,-x,-y 6 -y,-z,-x _cell_length_a 17.0077 _cell_length_b 17.0077 _cell_length_c 17.0077 _cell_angle_alpha 90.9198 _cell_angle_beta 90.9198 _cell_angle_gamma 90.9198 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.447292170 0.169557120 0.812554620 C2 C 0.302102320 -0.087757230 0.979949380 C3 C 0.454942060 0.346825700 0.996915220 C4 C 0.448755090 0.023702250 0.853960180 C5 C 0.411705580 -0.037367250 0.895350780 C6 C 0.593156600 0.430217250 1.034937840 C7 C 0.386848190 0.247829710 0.917061440 C8 C 0.453286510 0.407118550 1.061134880 C9 C 0.341705280 -0.023812570 0.936100930 C10 C 0.524503690 0.331831480 0.955931350 C11 C 0.409162120 -0.172106400 0.936149430 C12 C 0.309064930 0.051678580 0.935020200 C13 C 0.380636950 0.196605400 0.758666500 C14 C 0.525393610 0.274529700 0.895126830 C15 C 0.317955960 0.196141890 0.887410010 C16 C 0.345145420 0.111353840 0.894657210 C17 C 0.317562920 0.232390140 0.637378520 C18 C 0.415417480 0.096954000 0.853971940 C19 C 0.384794270 0.206966650 0.678697390 C20 C 0.457097550 0.233351550 0.876366230 C21 C 0.175925710 0.273820510 0.634183920 C22 C 0.386089020 0.303781470 0.976388590 C23 C 0.244783810 0.235867840 0.758873270 C24 C 0.310344570 0.211061370 0.799297530 C25 C 0.247199930 0.246991810 0.677130930 C26 C 0.255560840 0.268003260 0.515253340 C27 C 0.528305030 0.447497870 1.076627290 C28 C 0.341812700 -0.163008630 0.976500010 C29 C 0.186131080 0.283075400 0.549898080 N1 N 0.592171100 0.374283180 0.976265460 N2 N 0.443699070 -0.111713840 0.896535500 N3 N 0.319767590 0.243395960 0.556935230 H1 H 0.501511320 0.158413600 0.781178660 H2 H 0.641877720 0.363458750 0.946861750 H3 H 0.502763390 0.012628320 0.822701650 H4 H 0.493791830 -0.121279170 0.867340920 H5 H 0.255146550 0.060209950 0.966973300 H6 H 0.579386340 0.263409810 0.863858040 H7 H 0.263822200 0.207269790 0.918743910 H8 H 0.438811320 0.195866700 0.647463170 H9 H 0.333510370 0.316718390 1.009053860 H10 H 0.189743370 0.247617150 0.787750760 H11 H 0.370176360 0.232913770 0.528610620 H12 H 0.136392990 0.302478080 0.515310110 H13 H 0.315924510 -0.211939060 1.007263040 H14 H 0.530971660 0.492071320 1.122711540 H15 H 0.439492250 -0.227553470 0.932911310 H16 H 0.649390320 0.459586770 1.045601240 H17 H 0.264254390 0.274541960 0.452730830 O1 O 0.393232840 0.421037230 1.097575770 O2 O 0.114034610 0.286887500 0.667784830 O3 O 0.241053630 -0.077107200 1.015860040 #END data_TH1_02482 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 17.1368 _cell_length_b 20.716 _cell_length_c 18.2279 _cell_angle_alpha 90.0 _cell_angle_beta 126.0374 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.351952530 0.521288670 0.815480000 C2 C 0.179103950 0.776033790 0.708013720 C3 C 0.206004530 0.431441950 0.552354140 C4 C 0.372976150 0.645480300 0.823772030 C5 C 0.328267910 0.706567170 0.796117310 C6 C 0.307894710 0.366505450 0.499439940 C7 C 0.206645910 0.492368140 0.665686710 C8 C 0.150984930 0.401593370 0.460645970 C9 C 0.227062500 0.711877720 0.737630900 C10 C 0.307291570 0.427221160 0.611557650 C11 C 0.342121470 0.822249960 0.800492240 C12 C 0.170888420 0.655288750 0.707003120 C13 C 0.302985420 0.490949220 0.855097630 C14 C 0.358725770 0.455699350 0.698375970 C15 C 0.164754240 0.529788100 0.707331290 C16 C 0.214398770 0.595627320 0.733920340 C17 C 0.292753750 0.435811800 0.965061670 C18 C 0.316103910 0.590971050 0.792679890 C19 C 0.348848090 0.461536900 0.938552090 C20 C 0.308355190 0.487771820 0.724482440 C21 C 0.131503830 0.413121760 0.934447920 C22 C 0.156565400 0.464541070 0.580977130 C23 C 0.146641050 0.470416960 0.822362400 C24 C 0.201272400 0.495549050 0.796373740 C25 C 0.191411410 0.440072220 0.907227490 C26 C 0.284179890 0.380508990 1.076139270 C27 C 0.210569660 0.368789790 0.439274420 C28 C 0.245261530 0.830726520 0.744413400 C29 C 0.186534210 0.382990710 1.023794560 N1 N 0.355746630 0.394618770 0.583199140 N2 N 0.383361420 0.762340960 0.826129860 N3 N 0.336611090 0.405916370 1.048533520 H1 H 0.430425430 0.517725860 0.860812160 H2 H 0.428220800 0.391657240 0.625671860 H3 H 0.451138790 0.641909750 0.868923310 H4 H 0.455764210 0.758427310 0.867970620 H5 H 0.093176070 0.661012360 0.662034540 H6 H 0.436890900 0.452162950 0.743552990 H7 H 0.086400260 0.533345740 0.662061850 H8 H 0.427014100 0.457992330 0.983687640 H9 H 0.078602020 0.466928960 0.533817020 H10 H 0.068505110 0.472911130 0.779407400 H11 H 0.409134180 0.402921440 1.089806950 H12 H 0.147096740 0.362438810 1.047547030 H13 H 0.214820950 0.878761220 0.725366850 H14 H 0.174815090 0.346072100 0.373507610 H15 H 0.392396150 0.862287210 0.828211060 H16 H 0.353348890 0.342364690 0.484775350 H17 H 0.326293290 0.358329710 1.142685340 O1 O 0.062670020 0.404758800 0.408033530 O2 O 0.043057140 0.416336100 0.884975400 O3 O 0.090975220 0.781673690 0.657029130 #END data_TH1_02483 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,1/2+z 3 1/2-x,1/2+y,1/2+z 4 1/2+x,1/2-y,+z _cell_length_a 11.1993 _cell_length_b 35.2533 _cell_length_c 11.3906 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.451729970 0.856943920 0.154100560 C2 C 0.284182260 0.784118640 -0.271680800 C3 C 0.557591810 0.965432100 0.013190100 C4 C 0.285937170 0.819998330 0.044320620 C5 C 0.248360190 0.802582380 -0.060811050 C6 C 0.480008920 1.033196480 0.113610440 C7 C 0.558861510 0.896918490 0.012831230 C8 C 0.597635770 1.001795450 -0.039978100 C9 C 0.322841490 0.802398370 -0.160337510 C10 C 0.482196640 0.964983800 0.112040530 C11 C 0.098473190 0.768267100 -0.168416740 C12 C 0.435611900 0.819868950 -0.153590030 C13 C 0.570870780 0.837136350 0.176609840 C14 C 0.444792570 0.930334740 0.161746310 C15 C 0.591079650 0.856997680 -0.028618560 C16 C 0.472433640 0.836881980 -0.051056840 C17 C 0.719631820 0.803327720 0.286628050 C18 C 0.396771560 0.836863710 0.048255390 C19 C 0.606109150 0.820502690 0.280362520 C20 C 0.483147460 0.896866780 0.112104280 C21 C 0.915848920 0.785124110 0.194009560 C22 C 0.595282320 0.930763520 -0.035561430 C23 C 0.757396880 0.820376500 0.083644680 C24 C 0.646631900 0.837154480 0.077369990 C25 C 0.795938060 0.803148130 0.188448010 C26 C 0.867366720 0.769477900 0.398441500 C27 C 0.552407290 1.035616110 0.018657920 C28 C 0.165685090 0.767088790 -0.267203160 C29 C 0.945008190 0.768319090 0.307344600 N1 N 0.445248570 0.999146640 0.159821660 N2 N 0.137419540 0.785374920 -0.067722950 N3 N 0.757807010 0.786354580 0.389651360 H1 H 0.393312670 0.856922860 0.230693820 H2 H 0.391303910 0.998759080 0.230552550 H3 H 0.227775530 0.819984810 0.120632520 H4 H 0.084269870 0.785542200 0.003595570 H5 H 0.490823870 0.819245420 -0.231731150 H6 H 0.386604470 0.930299950 0.238038750 H7 H 0.649404260 0.857021280 -0.105099200 H8 H 0.547902640 0.820488880 0.356641340 H9 H 0.653295240 0.932073690 -0.111632130 H10 H 0.818228970 0.819762520 0.009646840 H11 H 0.703062310 0.786516660 0.459794050 H12 H 1.031064620 0.754755200 0.317058360 H13 H 0.132358520 0.753337460 -0.345502320 H14 H 0.578323960 1.062986420 -0.015848850 H15 H 0.010261180 0.755771070 -0.163420320 H16 H 0.445532680 1.058002920 0.158327450 H17 H 0.887451970 0.757150490 0.483278310 O1 O 0.663335810 1.002781370 -0.126180440 O2 O 0.983693330 0.784681980 0.109384380 O3 O 0.347805950 0.783669160 -0.359417860 #END data_TH1_02484 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 +z,+x,+y 3 +y,+z,+x 4 -x,-y,-z 5 -z,-x,-y 6 -y,-z,-x _cell_length_a 21.3887 _cell_length_b 21.3887 _cell_length_c 21.3887 _cell_angle_alpha 114.5615 _cell_angle_beta 114.5615 _cell_angle_gamma 114.5615 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.652625430 0.999063900 0.183356710 C2 C 0.316401130 0.657181450 -0.234896590 C3 C 0.828474260 0.940147170 0.237710650 C4 C 0.530427200 0.925311410 0.010161990 C5 C 0.448514960 0.840452610 -0.091085330 C6 C 1.024140480 1.080272790 0.340680870 C7 C 0.676725690 0.893467460 0.170652870 C8 C 0.884710140 0.914817380 0.253767130 C9 C 0.402831060 0.747190010 -0.128270450 C10 C 0.872506160 1.032659810 0.273473010 C11 C 0.332454690 0.766697450 -0.254093410 C12 C 0.440047130 0.739675490 -0.062941890 C13 C 0.613861980 0.977256570 0.224960390 C14 C 0.818485170 1.055892950 0.257832330 C15 C 0.569521570 0.827541110 0.116485430 C16 C 0.519989070 0.822417740 0.035897240 C17 C 0.580308740 1.007257770 0.322199340 C18 C 0.565179270 0.915634970 0.072284300 C19 C 0.619960310 1.038633290 0.290936300 C20 C 0.721827210 0.986643160 0.206961020 C21 C 0.493065410 0.880763870 0.319055180 C22 C 0.729565640 0.870921990 0.185991650 C23 C 0.530034260 0.853571530 0.219249990 C24 C 0.568698540 0.884073700 0.188659460 C25 C 0.535139010 0.914642910 0.286616770 C26 C 0.547468970 1.038842320 0.420188240 C27 C 0.986245300 0.992752390 0.308273600 C28 C 0.285164460 0.674916650 -0.294582570 C29 C 0.503102280 0.950755390 0.388848630 N1 N 0.969854050 1.100632850 0.324340650 N2 N 0.411740970 0.847619680 -0.155555160 N3 N 0.585233080 1.067204040 0.388497040 H1 H 0.687464800 1.070965660 0.211388140 H2 H 1.001212580 1.166783200 0.349865500 H3 H 0.565153530 0.996945150 0.038113690 H4 H 0.444546930 0.914425290 -0.128788260 H5 H 0.403244370 0.666839050 -0.093873050 H6 H 0.853157160 1.127503060 0.285740010 H7 H 0.534739360 0.755748270 0.088495110 H8 H 0.654673600 1.110250990 0.318848430 H9 H 0.697815920 0.800380030 0.159415850 H10 H 0.494804630 0.782724700 0.193248010 H11 H 0.617587110 1.133443330 0.413862590 H12 H 0.473956730 0.930443210 0.415298200 H13 H 0.222636080 0.612350660 -0.372824870 H14 H 1.031084940 0.978866960 0.322370400 H15 H 0.310311700 0.781308130 -0.297246130 H16 H 1.099391920 1.139040390 0.381286180 H17 H 0.555605850 1.091782360 0.472004620 O1 O 0.847630070 0.834552940 0.223146490 O2 O 0.453417190 0.800291790 0.288906230 O3 O 0.275570980 0.575214860 -0.268747740 #END data_TH1_02485 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 1/2-x,1/2+y,-z 4 -x,-y,+z _cell_length_a 20.1607 _cell_length_b 14.3219 _cell_length_c 9.5745 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.549660530 0.738160960 0.869632230 C2 C 0.698300300 1.079356070 0.777668920 C3 C 0.703255110 0.535201940 0.790702930 C4 C 0.585849290 0.901625170 0.956673920 C5 C 0.622620000 0.983528460 0.930543350 C6 C 0.729670260 0.391469780 0.978968580 C7 C 0.639222270 0.671422680 0.727920800 C8 C 0.756923990 0.467697460 0.756727660 C9 C 0.659340380 0.993307520 0.806374530 C10 C 0.666366210 0.527201730 0.914934640 C11 C 0.658337970 1.135926780 1.004483050 C12 C 0.658899950 0.920097550 0.708349590 C13 C 0.506330710 0.731911530 0.739073590 C14 C 0.615577330 0.591602440 0.946079140 C15 C 0.617124790 0.754497280 0.639318320 C16 C 0.623042790 0.840108160 0.733679180 C17 C 0.405955850 0.714798470 0.606486650 C18 C 0.586375160 0.831182210 0.858789490 C19 C 0.438650770 0.719059990 0.736514450 C20 C 0.602547770 0.662593100 0.853036600 C21 C 0.407900650 0.719151610 0.343327840 C22 C 0.688772880 0.608499890 0.697693620 C23 C 0.510958790 0.736610130 0.487083290 C24 C 0.542952830 0.740781810 0.613894590 C25 C 0.441838210 0.723533540 0.481064820 C26 C 0.304838610 0.697496010 0.475770880 C27 C 0.766966700 0.395199250 0.861439790 C28 C 0.694667980 1.149769380 0.887304100 C29 C 0.336376300 0.705385290 0.351423220 N1 N 0.680733420 0.454997980 1.006265600 N2 N 0.623160640 1.055682690 1.026830630 N3 N 0.337939350 0.701925960 0.600237950 H1 H 0.521382330 0.731311330 0.966181910 H2 H 0.654275320 0.449405550 1.095094650 H3 H 0.557676960 0.894772670 1.052833050 H4 H 0.596853820 1.048533480 1.115609000 H5 H 0.687677890 0.929776520 0.613815500 H6 H 0.587397300 0.584807300 1.042237500 H7 H 0.645364640 0.761333910 0.542919950 H8 H 0.410498870 0.712233510 0.832704250 H9 H 0.718064030 0.612735940 0.602962150 H10 H 0.537153570 0.743083070 0.388685210 H11 H 0.312363290 0.695691580 0.690110750 H12 H 0.308792880 0.701579160 0.254704330 H13 H 0.721971080 1.214035250 0.872677110 H14 H 0.805331340 0.343899680 0.842837390 H15 H 0.655036280 1.187426460 1.087043000 H16 H 0.736405520 0.338140390 1.057925600 H17 H 0.251745660 0.687247520 0.483860690 O1 O 0.789654900 0.473504060 0.648973850 O2 O 0.438309340 0.726588730 0.232817070 O3 O 0.730648910 1.089201350 0.670059710 #END data_TH1_02486 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,+z 3 1/4-x,1/4+y,1/4+z 4 1/4+x,1/4-y,1/4+z 5 +x,1/2+y,1/2+z 6 -x,1/2-y,1/2+z 7 1/4-x,3/4+y,3/4+z 8 1/4+x,3/4-y,3/4+z 9 1/2+x,+y,1/2+z 10 1/2-x,-y,1/2+z 11 3/4-x,1/4+y,3/4+z 12 3/4+x,1/4-y,3/4+z 13 1/2+x,1/2+y,+z 14 1/2-x,1/2-y,+z 15 3/4-x,3/4+y,1/4+z 16 3/4+x,3/4-y,1/4+z _cell_length_a 47.6643 _cell_length_b 30.9584 _cell_length_c 9.5555 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.653900900 0.479984190 0.792059670 C2 C 0.697295020 0.540411390 0.259913850 C3 C 0.700178390 0.360859600 0.831625180 C4 C 0.676276290 0.541272900 0.645170440 C5 C 0.686646330 0.554776490 0.514082080 C6 C 0.729784450 0.340894240 1.074744670 C7 C 0.670623090 0.410279980 0.703082920 C8 C 0.715662650 0.319206970 0.837998570 C9 C 0.686417570 0.526531770 0.398663940 C10 C 0.700354640 0.389747510 0.945361740 C11 C 0.707438740 0.610124910 0.371151410 C12 C 0.675680270 0.484520270 0.415790620 C13 C 0.624378010 0.464739930 0.754212420 C14 C 0.685593230 0.429154210 0.938176330 C15 C 0.653244720 0.427153390 0.580380200 C16 C 0.665551480 0.471284430 0.543656020 C17 C 0.574251510 0.459404200 0.772596470 C18 C 0.665900790 0.499970650 0.658713950 C19 C 0.599916870 0.476480380 0.820795010 C20 C 0.670970570 0.439000890 0.818049180 C21 C 0.546649690 0.412575110 0.606426430 C22 C 0.685041560 0.371832140 0.710285440 C23 C 0.598936020 0.419401160 0.592304860 C24 C 0.624005040 0.436033840 0.639207610 C25 C 0.573588060 0.430789150 0.658183250 C26 C 0.524060900 0.454526160 0.792916520 C27 C 0.730472330 0.311706360 0.969211590 C28 C 0.707824330 0.584594380 0.256060180 C29 C 0.521960360 0.426882820 0.683552470 N1 N 0.715270490 0.378861500 1.064631950 N2 N 0.697232020 0.596097350 0.496919140 N3 N 0.549273340 0.470549410 0.837229080 H1 H 0.654177200 0.502130080 0.880796200 H2 H 0.715367450 0.399579470 1.145889100 H3 H 0.676548410 0.563321130 0.733586820 H4 H 0.697376760 0.616252310 0.579647550 H5 H 0.675800750 0.463558480 0.324923620 H6 H 0.685862550 0.451223210 1.026538610 H7 H 0.652970990 0.405040000 0.491780260 H8 H 0.600199590 0.498537840 0.909186370 H9 H 0.685321280 0.348902000 0.624562760 H10 H 0.597716440 0.397301540 0.504521900 H11 H 0.549797330 0.491029100 0.919077640 H12 H 0.501703250 0.414764130 0.651004080 H13 H 0.716039700 0.596634550 0.158027910 H14 H 0.742150770 0.281952810 0.980401820 H15 H 0.715164610 0.643028140 0.370298210 H16 H 0.740653100 0.335886330 1.172966330 H17 H 0.505957570 0.465514930 0.851464020 O1 O 0.715771720 0.293595730 0.739935270 O2 O 0.545633540 0.387569810 0.506862820 O3 O 0.697285190 0.516260720 0.158033510 #END data_TH1_02487 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,-z _cell_length_a 10.8137 _cell_length_b 17.1794 _cell_length_c 15.709 _cell_angle_alpha 90.0 _cell_angle_beta 151.4491 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.236545570 0.122343420 0.733176440 C2 C 1.334201210 0.076606720 1.455013540 C3 C 0.031859030 0.240581370 0.842122160 C4 C 0.708575250 0.135799590 0.965232460 C5 C 0.973743940 0.123730770 1.142040890 C6 C -0.246046650 0.379633770 0.672319750 C7 C 0.232289730 0.135002800 0.886102770 C8 C -0.032056590 0.278144110 0.886124210 C9 C 1.055109720 0.089628230 1.268182790 C10 C -0.045529380 0.274099880 0.717638130 C11 C 1.416881470 0.134363650 1.364752740 C12 C 0.867944300 0.067669780 1.215478530 C13 C 0.125977520 0.040730010 0.679262530 C14 C 0.016108680 0.237967220 0.676910590 C15 C 0.381884930 0.059204600 0.963777100 C16 C 0.609056780 0.079407350 1.042973990 C17 C -0.119768760 -0.073802990 0.496862950 C18 C 0.529943050 0.113707890 0.917608190 C19 C -0.034326830 0.001596240 0.526914780 C20 C 0.153396000 0.169274000 0.760830740 C21 C -0.131505540 -0.188146780 0.590245260 C22 C 0.171947560 0.170349460 0.925681810 C23 C 0.121291690 -0.067208620 0.774946850 C24 C 0.204863350 0.006387480 0.804493880 C25 C -0.042643600 -0.108668090 0.620504000 C26 C -0.367203040 -0.187926530 0.312127650 C27 C -0.177525830 0.350496180 0.790630020 C28 C 1.507997710 0.101897180 1.492473690 C29 C -0.300296580 -0.224759940 0.425567770 N1 N -0.183362290 0.343219780 0.635626060 N2 N 1.158381490 0.145297450 1.194307250 N3 N -0.281129240 -0.114740610 0.344986320 H1 H 0.175621370 0.148814270 0.636512070 H2 H -0.238543800 0.367099680 0.546595200 H3 H 0.647807480 0.162166840 0.868906900 H4 H 1.099726780 0.169692730 1.103831840 H5 H 0.936847410 0.041574920 1.315736850 H6 H -0.044535420 0.264313040 0.580634770 H7 H 0.442719540 0.032779560 1.060299610 H8 H -0.094989830 0.027981970 0.430650800 H9 H 0.228675600 0.146038000 1.020863990 H10 H 0.177152340 -0.095658150 0.867510850 H11 H -0.336075200 -0.089680870 0.256696130 H12 H -0.371609430 -0.282673250 0.395808860 H13 H 1.713689430 0.094025410 1.626150000 H14 H -0.230001770 0.380685220 0.816797560 H15 H 1.542998910 0.153494550 1.390068510 H16 H -0.354106150 0.433292770 0.600119870 H17 H -0.492364130 -0.214192570 0.189185120 O1 O 0.033735560 0.249847260 0.994313370 O2 O -0.066478300 -0.219536750 0.696419520 O3 O 1.409024260 0.046984840 1.566966760 #END data_TH1_02488 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,1/2+y,1/2-z 4 1/2-x,-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,1/2-y,1/2+z 8 1/2+x,+y,1/2-z _cell_length_a 11.362 _cell_length_b 31.8115 _cell_length_c 19.1423 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.889828130 0.128110920 0.471330010 C2 C 0.428060660 0.050845760 0.484700080 C3 C 1.016452950 0.099006230 0.678204120 C4 C 0.734546680 0.078215600 0.417153290 C5 C 0.621657790 0.060063690 0.422241540 C6 C 1.235660060 0.061733170 0.699170690 C7 C 0.870049930 0.126435610 0.598880710 C8 C 1.054479840 0.089862410 0.750965400 C9 C 0.547290560 0.069790590 0.478780280 C10 C 1.088998430 0.089164590 0.620891970 C11 C 0.473240840 0.014231620 0.375103290 C12 C 0.587137900 0.097939200 0.530323420 C13 C 0.861515290 0.174976930 0.475854110 C14 C 1.052053040 0.097981190 0.552116900 C15 C 0.754079800 0.146604840 0.576361150 C16 C 0.697291720 0.115684180 0.525444610 C17 C 0.866426840 0.247717940 0.442447020 C18 C 0.771095960 0.105651550 0.468393550 C19 C 0.900832680 0.205704630 0.430878430 C20 C 0.943755410 0.116395360 0.541788870 C21 C 0.756150900 0.302364960 0.511789180 C22 C 0.906256670 0.117809380 0.665970040 C23 C 0.754265670 0.226070710 0.544117180 C24 C 0.787761380 0.185049030 0.532909280 C25 C 0.793011440 0.258171050 0.499065430 C26 C 0.872578350 0.320397290 0.408062600 C27 C 1.170217550 0.070393040 0.756533220 C28 C 0.397441460 0.022244410 0.428064580 C29 C 0.802202620 0.332561880 0.461474390 N1 N 1.197394570 0.070660450 0.633094970 N2 N 0.582214250 0.032344290 0.371606270 N3 N 0.904428860 0.279375330 0.398202710 H1 H 0.946735120 0.120356780 0.427303000 H2 H 1.249160920 0.063645790 0.592009290 H3 H 0.791259700 0.070499430 0.373308930 H4 H 0.635575170 0.025427490 0.331199120 H5 H 0.527795600 0.104775740 0.573184420 H6 H 1.108707080 0.090262880 0.508246640 H7 H 0.697262090 0.154344500 0.620324390 H8 H 0.957521920 0.197970680 0.387031880 H9 H 0.852487560 0.124999070 0.711197070 H10 H 0.697843690 0.235144850 0.587219940 H11 H 0.956955720 0.271824490 0.357724020 H12 H 0.778573440 0.365270000 0.467883820 H13 H 0.311810560 0.007415320 0.429356880 H14 H 1.202939210 0.062945940 0.808127180 H15 H 0.452044570 -0.006915670 0.332575590 H16 H 1.321821100 0.047280090 0.702272910 H17 H 0.907623520 0.342373570 0.370175110 O1 O 0.992486540 0.098194940 0.801623240 O2 O 0.692215840 0.312116870 0.560872480 O3 O 0.361931860 0.058917270 0.533601690 #END data_TH1_02489 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,-z _cell_length_a 21.2551 _cell_length_b 10.734 _cell_length_c 14.4814 _cell_angle_alpha 90.0 _cell_angle_beta 87.8629 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.435698920 1.042822350 0.735413130 C2 C 0.266187050 1.415374330 0.595320830 C3 C 0.330250600 0.931485450 0.982027710 C4 C 0.373150020 1.130151610 0.599629790 C5 C 0.331875630 1.222402130 0.568127750 C6 C 0.305880010 0.681425080 1.021046440 C7 C 0.377165640 1.087385080 0.880813010 C8 C 0.293607050 0.899868550 1.068332320 C9 C 0.309722850 1.317584500 0.627764100 C10 C 0.352321660 0.837801130 0.921015810 C11 C 0.272486600 1.308837040 0.445336520 C12 C 0.329336590 1.319525700 0.719498340 C13 C 0.488901030 1.121562690 0.772907530 C14 C 0.387033100 0.868852620 0.839377060 C15 C 0.395427030 1.217741420 0.847027870 C16 C 0.369616260 1.229563520 0.750365510 C17 C 0.595477640 1.187375230 0.793205650 C18 C 0.391517360 1.134497670 0.689762630 C19 C 0.552236640 1.106360180 0.752540100 C20 C 0.399060060 0.992399170 0.820135770 C21 C 0.619501170 1.368410270 0.897012150 C22 C 0.343296500 1.056903760 0.960463720 C23 C 0.509326530 1.295610580 0.873179360 C24 C 0.467055250 1.216622290 0.833557380 C25 C 0.574344990 1.282417830 0.853715690 C26 C 0.702565060 1.251700800 0.812549690 C27 C 0.283316290 0.766901390 1.082600220 C28 C 0.249466560 1.402834510 0.499069390 C29 C 0.685376870 1.344915990 0.871268100 N1 N 0.339407690 0.714458670 0.942420440 N2 N 0.312480450 1.220715920 0.477895160 N3 N 0.659490840 1.174608620 0.774187820 H1 H 0.452578330 0.969493830 0.688625710 H2 H 0.355246660 0.647576790 0.898666780 H3 H 0.389972780 1.057092270 0.553049670 H4 H 0.328387080 1.152520400 0.435345280 H5 H 0.311438540 1.394012610 0.763673170 H6 H 0.403855570 0.795843300 0.792752680 H7 H 0.378568950 1.290953530 0.893746300 H8 H 0.569034470 1.033304670 0.705938230 H9 H 0.325651240 1.126810080 1.008848330 H10 H 0.494571550 1.369678350 0.920039360 H11 H 0.674507160 1.106537650 0.730872150 H12 H 0.720585060 1.404347020 0.900496320 H13 H 0.217898200 1.471135050 0.471282570 H14 H 0.256943830 0.737814800 1.144184110 H15 H 0.260605180 1.298014080 0.373690860 H16 H 0.298708680 0.582260690 1.030468790 H17 H 0.751260510 1.232835000 0.792622580 O1 O 0.273941870 0.980198870 1.122395060 O2 O 0.602010400 1.451825170 0.949968060 O3 O 0.246335830 1.499104590 0.646259960 #END data_TH1_02490 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 +z,+x,+y 3 +y,+z,+x 4 -x,-y,-z 5 -z,-x,-y 6 -y,-z,-x _cell_length_a 23.6432 _cell_length_b 23.6432 _cell_length_c 23.6432 _cell_angle_alpha 117.241 _cell_angle_beta 117.241 _cell_angle_gamma 117.241 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.635810560 0.204559000 0.331679930 C2 C 0.375010920 -0.185935640 -0.113994880 C3 C 0.425904690 0.010013440 0.298335630 C4 C 0.636079120 0.109573230 0.218802860 C5 C 0.569593980 0.012976260 0.108700150 C6 C 0.530166950 0.071407160 0.478421460 C7 C 0.446869930 0.046145940 0.224131950 C8 C 0.348114940 -0.060957150 0.280822830 C9 C 0.446049870 -0.083580240 0.002635720 C10 C 0.549526030 0.106203840 0.403250980 C11 C 0.562897380 -0.080729600 -0.002120530 C12 C 0.389544560 -0.082506690 0.007869950 C13 C 0.601661220 0.241359330 0.310414420 C14 C 0.622442890 0.172901520 0.418914940 C15 C 0.407558700 0.027168580 0.136919600 C16 C 0.454290310 0.011693730 0.115250400 C17 C 0.632802080 0.373671330 0.350454820 C18 C 0.578308000 0.108106370 0.221105400 C19 C 0.679021270 0.354622040 0.383042900 C20 C 0.570890590 0.142535680 0.329923630 C21 C 0.459731330 0.297518890 0.210048670 C22 C 0.375841320 -0.018848810 0.209000630 C23 C 0.432706010 0.163779940 0.172941520 C24 C 0.477656330 0.145022020 0.204609300 C25 C 0.509503160 0.278511770 0.245329140 C26 C 0.666025950 0.507758970 0.392304730 C27 C 0.410796080 -0.022049130 0.379785340 C28 C 0.443970240 -0.176255910 -0.107285410 C29 C 0.548497090 0.420213960 0.292493700 N1 N 0.598537860 0.134393270 0.491007300 N2 N 0.624951920 0.011658280 0.103273660 N3 N 0.708161570 0.486483760 0.421522030 H1 H 0.731491970 0.278917620 0.413322960 H2 H 0.687012960 0.203256450 0.566005540 H3 H 0.731386010 0.183656070 0.300146780 H4 H 0.713357910 0.080836960 0.179276180 H5 H 0.294343200 -0.158166890 -0.075344930 H6 H 0.717753060 0.246975450 0.500222520 H7 H 0.312020560 -0.047082310 0.055400560 H8 H 0.774322210 0.428670650 0.464363570 H9 H 0.280403230 -0.093386180 0.129301460 H10 H 0.338258140 0.092420760 0.092610300 H11 H 0.796354540 0.554443140 0.496703520 H12 H 0.517929850 0.439885120 0.271832030 H13 H 0.397391240 -0.247956400 -0.189186490 H14 H 0.359140130 -0.070117840 0.372484540 H15 H 0.615613350 -0.071964800 0.004619320 H16 H 0.578276180 0.101604190 0.552829730 H17 H 0.733267530 0.599411780 0.454596070 O1 O 0.240145120 -0.145157890 0.189979580 O2 O 0.352503740 0.215717150 0.118763280 O3 O 0.267217270 -0.270967610 -0.207446330 #END data_TH1_02491 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 17.6482 _cell_length_b 23.2288 _cell_length_c 28.836 _cell_angle_alpha 90.0 _cell_angle_beta 140.6687 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.173520640 1.030122520 0.105205860 C2 C 0.602670190 0.929730500 0.387086620 C3 C 0.331977530 1.159511250 0.092251910 C4 C 0.299704220 0.939487430 0.183390210 C5 C 0.405188090 0.916705060 0.252817110 C6 C 0.268653140 1.169734800 -0.030857170 C7 C 0.308865360 1.111265480 0.154967670 C8 C 0.390197640 1.205118380 0.091537040 C9 C 0.491099250 0.953260350 0.313605680 C10 C 0.246687120 1.122154750 0.032323190 C11 C 0.527282510 0.834551670 0.328860590 C12 C 0.470343440 1.013009150 0.304195370 C13 C 0.123286400 1.065185830 0.121787000 C14 C 0.192030920 1.079065570 0.033589890 C15 C 0.330914420 1.098615980 0.216685140 C16 C 0.367445380 1.035321360 0.236475000 C17 C -0.024125040 1.098213560 0.106387290 C18 C 0.281888020 0.998134210 0.175880370 C19 C 0.008038150 1.062799080 0.083911190 C20 C 0.223344890 1.074034610 0.094420040 C21 C 0.027242550 1.173019020 0.190813150 C22 C 0.362114560 1.153297710 0.153633460 C23 C 0.177204540 1.136942300 0.204212610 C24 C 0.208754060 1.102410960 0.182351500 C25 C 0.060123160 1.135472740 0.166606900 C26 C -0.173157400 1.130684310 0.089960230 C27 C 0.351259390 1.207024930 0.024894570 C28 C 0.613405740 0.867287850 0.389499160 C29 C -0.096534600 1.167439520 0.147355210 N1 N 0.217213890 1.128372620 -0.028005180 N2 N 0.425873130 0.857925570 0.262241650 N3 N -0.139281640 1.096864300 0.069480340 H1 H 0.107544610 1.001410430 0.058473630 H2 H 0.156162420 1.101596530 -0.070825150 H3 H 0.233965810 0.910903490 0.136826550 H4 H 0.364283760 0.831849900 0.218669600 H5 H 0.538210250 1.039988510 0.352064450 H6 H 0.126309350 1.050456320 -0.012946240 H7 H 0.396795520 1.127284800 0.263345690 H8 H -0.057659470 1.034197700 0.037361670 H9 H 0.428078920 1.182729760 0.198871990 H10 H 0.239951930 1.166086700 0.250334910 H11 H -0.199418990 1.070172410 0.026406280 H12 H -0.126046460 1.193638090 0.162200150 H13 H 0.692647690 0.847507440 0.441436220 H14 H 0.390336800 1.239279280 0.020990040 H15 H 0.533678860 0.788110070 0.329590430 H16 H 0.238620750 1.170493270 -0.080780610 H17 H -0.265416840 1.125951120 0.057043430 O1 O 0.464785380 1.238098470 0.143251500 O2 O 0.099394920 1.205805610 0.243167220 O3 O 0.678667470 0.960891020 0.440752840 #END data_TH1_02492 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 +z,+x,+y 3 +y,+z,+x 4 -x,-y,-z 5 -z,-x,-y 6 -y,-z,-x _cell_length_a 16.4338 _cell_length_b 16.4338 _cell_length_c 16.4338 _cell_angle_alpha 100.2725 _cell_angle_beta 100.2725 _cell_angle_gamma 100.2725 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.296893660 0.064930790 0.636508790 C2 C 0.556006260 0.229115770 0.485474160 C3 C 0.079405960 0.019823280 0.430744900 C4 C 0.444216450 0.074283190 0.598744090 C5 C 0.505697610 0.115838600 0.561409970 C6 C -0.028139490 -0.139697500 0.371072300 C7 C 0.203341930 0.110581460 0.528041360 C8 C 0.005603360 0.008857850 0.359613560 C9 C 0.491633700 0.184794460 0.525020190 C10 C 0.095070430 -0.048493280 0.467498100 C11 C 0.641762060 0.128364650 0.524232430 C12 C 0.415213100 0.211819380 0.526360990 C13 C 0.283382710 0.138492810 0.700201540 C14 C 0.165241210 -0.037367790 0.534931450 C15 C 0.269350910 0.192221940 0.569669610 C16 C 0.355134280 0.171335360 0.562768080 C17 C 0.271072380 0.214150160 0.835078530 C18 C 0.370054360 0.102171270 0.599096850 C19 C 0.284820810 0.141076930 0.784671090 C20 C 0.218348570 0.041450640 0.564386850 C21 C 0.241515500 0.360878030 0.852276390 C22 C 0.134820910 0.099605820 0.462232460 C23 C 0.255012730 0.278947500 0.713225670 C24 C 0.268413950 0.207678190 0.663930370 C25 C 0.256097020 0.283484360 0.799746840 C26 C 0.258973530 0.288769390 0.970738760 C27 C -0.046787780 -0.076699960 0.332940990 C28 C 0.632214010 0.195001700 0.488178240 C29 C 0.244227520 0.357578020 0.940737010 N1 N 0.040426910 -0.126933620 0.436374160 N2 N 0.580955010 0.089372960 0.559977780 N3 N 0.272094220 0.218792960 0.920241160 H1 H 0.308438020 0.011568400 0.664523950 H2 H 0.051755350 -0.175727250 0.462767740 H3 H 0.455688930 0.021126070 0.626653980 H4 H 0.590882520 0.040017100 0.586048230 H5 H 0.406306890 0.265073730 0.497814700 H6 H 0.176765400 -0.090502550 0.562856140 H7 H 0.257821500 0.245499340 0.541690630 H8 H 0.296316030 0.087910740 0.812555250 H9 H 0.121017120 0.150907000 0.432577670 H10 H 0.243307330 0.333373430 0.687942010 H11 H 0.282820650 0.169107850 0.945389220 H12 H 0.234071350 0.411982630 0.982294760 H13 H 0.681490770 0.224499890 0.460408440 H14 H -0.101502490 -0.088805140 0.281411300 H15 H 0.697921620 0.102159970 0.526850290 H16 H -0.066310480 -0.203642490 0.352133530 H17 H 0.261221550 0.285160130 1.036248670 O1 O -0.009118200 0.067628890 0.326708990 O2 O 0.228325450 0.421978990 0.822646500 O3 O 0.544918790 0.289337210 0.453394140 #END data_TH1_02493 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 48.7333 _cell_length_b 11.074 _cell_length_c 26.0242 _cell_angle_alpha 90.0 _cell_angle_beta 31.3526 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.159058800 0.168701290 0.783253660 C2 C 0.097268110 0.630533950 0.795948820 C3 C 0.006790050 0.035670680 1.074320420 C4 C 0.161748810 0.320195460 0.703178810 C5 C 0.145912130 0.433217770 0.708897960 C6 C -0.027939070 -0.194332660 1.102487620 C7 C 0.074322240 0.189340380 0.963345750 C8 C -0.046150520 -0.004287660 1.176736380 C9 C 0.114209950 0.511127090 0.789123660 C10 C 0.038907930 -0.040392610 0.992988560 C11 C 0.146604000 0.578311180 0.639036030 C12 C 0.098466010 0.474695910 0.863781820 C13 C 0.185073080 0.204640800 0.792342310 C14 C 0.089046290 -0.001571260 0.896190330 C15 C 0.100456080 0.311032990 0.932321310 C16 C 0.113883110 0.364417160 0.858324950 C17 C 0.252418180 0.210165360 0.749481700 C18 C 0.145723850 0.287037190 0.777355070 C19 C 0.234108470 0.168663500 0.730747680 C20 C 0.106183900 0.112060270 0.882317440 C21 C 0.240017260 0.331550830 0.850354540 C22 C 0.025398470 0.151295760 1.057770420 C23 C 0.171190740 0.322396440 0.891488860 C24 C 0.153254820 0.281975020 0.873320550 C25 C 0.221127240 0.287206780 0.829866530 C26 C 0.320377310 0.214405560 0.705240450 C27 C -0.060754350 -0.125721390 1.183844790 C28 C 0.116158020 0.657417970 0.714098830 C29 C 0.292285550 0.288568960 0.781206070 N1 N 0.020487940 -0.154129230 1.009506250 N2 N 0.161334070 0.469302850 0.635549820 N3 N 0.301541860 0.175676420 0.688971510 H1 H 0.183622790 0.109034300 0.720767320 H2 H 0.043535300 -0.208405520 0.951203020 H3 H 0.186214970 0.260733730 0.640952160 H4 H 0.184014980 0.413410380 0.578216850 H5 H 0.074066890 0.536717360 0.924557210 H6 H 0.113527450 -0.060973000 0.833926780 H7 H 0.075925710 0.370606040 0.994716990 H8 H 0.258564700 0.109223480 0.668516820 H9 H -0.000270950 0.207670140 1.121929890 H10 H 0.148061070 0.381756480 0.952749370 H11 H 0.323864940 0.120544800 0.631496780 H12 H 0.308272450 0.317632070 0.792131650 H13 H 0.105163580 0.742981370 0.714745570 H14 H -0.098835680 -0.160096540 1.256428920 H15 H 0.161012870 0.596706960 0.577600560 H16 H -0.038102830 -0.284733140 1.106308230 H17 H 0.359263560 0.181550600 0.653126890 O1 O -0.074746070 0.060708510 1.248610600 O2 O 0.213318590 0.398738160 0.920081420 O3 O 0.069616150 0.699720620 0.865311240 #END data_TH1_02494 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -y,+x,1/2+z 3 -x,-y,+z 4 +y,-x,1/2+z _cell_length_a 17.0879 _cell_length_b 17.0879 _cell_length_c 10.2526 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.153318390 0.297790640 0.813378730 C2 C -0.143601660 0.418345370 0.627103620 C3 C 0.076964260 0.186553800 1.168998240 C4 C 0.052312350 0.311252280 0.626382040 C5 C -0.020245420 0.341558530 0.584695260 C6 C 0.117222440 0.032312770 1.226731960 C7 C 0.083478750 0.296986980 1.022350410 C8 C 0.048607450 0.151952380 1.293402350 C9 C -0.066984170 0.386079450 0.669970820 C10 C 0.123142090 0.142805910 1.081785200 C11 C -0.116736200 0.356523030 0.415770570 C12 C -0.040316620 0.400001480 0.797740010 C13 C 0.194787890 0.371430010 0.861963480 C14 C 0.149720840 0.176214880 0.964098650 C15 C 0.068031650 0.379893660 0.972904220 C16 C 0.030482200 0.370466320 0.838597020 C17 C 0.298989660 0.464919430 0.882433490 C18 C 0.076853170 0.325853480 0.751978060 C19 C 0.269193540 0.395064410 0.828654970 C20 C 0.129817110 0.252414170 0.935626880 C21 C 0.284284220 0.583680900 1.026188960 C22 C 0.057592680 0.264283900 1.137172040 C23 C 0.177659450 0.484234240 1.001032430 C24 C 0.148483640 0.416069380 0.948644540 C25 C 0.253487600 0.509915440 0.968865010 C26 C 0.404106430 0.557798220 0.901527560 C27 C 0.072672620 0.071136260 1.314776530 C28 C -0.164466760 0.399748270 0.492798590 C29 C 0.363440760 0.603748630 0.985151110 N1 N 0.142109010 0.066324380 1.113369130 N2 N -0.046650770 0.327938550 0.459024310 N3 N 0.373595050 0.490334490 0.850966670 H1 H 0.189068400 0.263370370 0.746507910 H2 H 0.175157830 0.035129580 1.050823770 H3 H 0.087939100 0.276962150 0.559806400 H4 H -0.013114740 0.296063700 0.398174780 H5 H -0.077664320 0.434478940 0.861001210 H6 H 0.185331710 0.141951860 0.897460500 H7 H 0.032332500 0.414256600 1.039676720 H8 H 0.304789920 0.360762890 0.762050500 H9 H 0.021963590 0.296399240 1.206362570 H10 H 0.144118650 0.520181790 1.067845760 H11 H 0.406050930 0.458046390 0.789103670 H12 H 0.389204250 0.656786790 1.023494740 H13 H -0.219571910 0.421534240 0.455721630 H14 H 0.053897300 0.042604970 1.403588750 H15 H -0.131238800 0.342123710 0.315763440 H16 H 0.135671520 -0.027731850 1.240918900 H17 H 0.462963400 0.571751320 0.869934430 O1 O 0.008271680 0.189129970 1.370700340 O2 O 0.245533840 0.623716350 1.101755290 O3 O -0.185211180 0.457277110 0.700002000 #END data_TH1_02495 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,+y,1/2-z 4 1/2-x,1/2-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,-y,1/2+z 8 1/2+x,1/2+y,1/2-z _cell_length_a 29.6509 _cell_length_b 11.2048 _cell_length_c 15.7605 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.408672100 0.828726700 0.292005730 C2 C 0.258029970 0.516368500 0.216046510 C3 C 0.451730000 0.677289380 0.530258500 C4 C 0.367707590 0.689330960 0.185971300 C5 C 0.330580500 0.614022150 0.169895450 C6 C 0.541566990 0.616272530 0.559145770 C7 C 0.394694900 0.756997570 0.436653250 C8 C 0.464175560 0.625493710 0.613912050 C9 C 0.297333810 0.595576560 0.232274420 C10 C 0.484377480 0.695413800 0.466722860 C11 C 0.290669190 0.483415150 0.074900360 C12 C 0.301626510 0.653398830 0.311124230 C13 C 0.385377950 0.944385750 0.318713500 C14 C 0.472196930 0.744612380 0.387632980 C15 C 0.347684120 0.796110690 0.408373700 C16 C 0.337840470 0.726927480 0.326927600 C17 C 0.369532790 1.154560940 0.318734700 C18 C 0.370989770 0.744693100 0.263732900 C19 C 0.394169070 1.056563300 0.287086990 C20 C 0.427812030 0.774741500 0.373396430 C21 C 0.310245350 1.240870980 0.415550820 C22 C 0.406645460 0.708973330 0.513809490 C23 C 0.328222760 1.022482970 0.412749290 C24 C 0.352236440 0.926733650 0.381939250 C25 C 0.336438470 1.138207420 0.381691870 C26 C 0.354216920 1.365326910 0.317728430 C27 C 0.511858630 0.596550270 0.622902670 C28 C 0.257553020 0.461882870 0.132079320 C29 C 0.321965400 1.355753960 0.378205330 N1 N 0.528718270 0.664142560 0.483094340 N2 N 0.326271150 0.556976720 0.092366680 N3 N 0.377547490 1.268551010 0.288297910 H1 H 0.434239030 0.842394610 0.243226000 H2 H 0.552022970 0.677190410 0.437542050 H3 H 0.393182460 0.702966800 0.137401620 H4 H 0.350100950 0.570298140 0.047827280 H5 H 0.275471040 0.637343170 0.357803790 H6 H 0.497652010 0.758242430 0.339025700 H7 H 0.322157640 0.782455460 0.457081830 H8 H 0.419640040 1.070147930 0.238502840 H9 H 0.382322610 0.693905960 0.564028600 H10 H 0.302532340 1.012872660 0.461204760 H11 H 0.401243260 1.280046110 0.243251070 H12 H 0.304096910 1.434020250 0.400184260 H13 H 0.229818400 0.403218230 0.116355850 H14 H 0.523069650 0.558533290 0.682349370 H15 H 0.290886170 0.443767740 0.012220090 H16 H 0.577111910 0.595348610 0.564652770 H17 H 0.363382750 1.449897010 0.289247560 O1 O 0.436203820 0.608969840 0.670113220 O2 O 0.281262970 1.228457240 0.470459300 O3 O 0.228698120 0.499114330 0.269621100 #END data_TH1_02496 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,-y,1/2-z 3 -x,1/2+y,1/2-z 4 1/2-x,1/2-y,+z 5 -x,-y,-z 6 1/2-x,+y,1/2+z 7 +x,1/2-y,1/2+z 8 1/2+x,1/2+y,-z _cell_length_a 29.4678 _cell_length_b 27.7579 _cell_length_c 13.4855 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.410840450 0.368286750 0.456349000 C2 C 0.538356050 0.243868400 0.660600310 C3 C 0.438713640 0.502610090 0.605258340 C4 C 0.475598250 0.305336740 0.447932320 C5 C 0.506098260 0.275575560 0.500254770 C6 C 0.456357910 0.586786430 0.499334500 C7 C 0.421004280 0.417649540 0.605536930 C8 C 0.448039110 0.547626500 0.661454780 C9 C 0.506350760 0.275105670 0.604619500 C10 C 0.438725170 0.502197200 0.500891490 C11 C 0.566298230 0.217085420 0.498293710 C12 C 0.475693960 0.304802320 0.656244740 C13 C 0.365253990 0.352991500 0.500149350 C14 C 0.429831280 0.459303190 0.448364950 C15 C 0.410626310 0.368087320 0.649251330 C16 C 0.445903140 0.333873880 0.605301980 C17 C 0.287531130 0.326989630 0.499326390 C18 C 0.445999140 0.334001130 0.500493690 C19 C 0.327108050 0.340263850 0.447302170 C20 C 0.421116110 0.417729700 0.500729040 C21 C 0.245401820 0.312789100 0.659354630 C22 C 0.429690060 0.459548880 0.656679190 C23 C 0.326455020 0.339906380 0.655608930 C24 C 0.365112120 0.352874640 0.604957870 C25 C 0.286937410 0.326720800 0.603686840 C26 C 0.209697940 0.300962520 0.496778210 C27 C 0.456859410 0.589649840 0.599591390 C28 C 0.568295120 0.214927460 0.598536550 C29 C 0.206858450 0.299946150 0.597000230 N1 N 0.447618320 0.544629510 0.450491890 N2 N 0.536314320 0.246320940 0.449652390 N3 N 0.248589290 0.314001190 0.448429270 H1 H 0.410931740 0.368371920 0.375485160 H2 H 0.447608640 0.544251420 0.375814790 H3 H 0.475678890 0.305433630 0.367386010 H4 H 0.536076290 0.246716660 0.374977500 H5 H 0.476742630 0.303617190 0.736557610 H6 H 0.429918780 0.459370860 0.367818480 H7 H 0.410537830 0.368005020 0.729992910 H8 H 0.327209440 0.340355570 0.366755940 H9 H 0.429928780 0.461063910 0.736999640 H10 H 0.324897360 0.339335190 0.735910820 H11 H 0.249090300 0.314219600 0.373757450 H12 H 0.175597710 0.289472310 0.633073270 H13 H 0.592402220 0.191431080 0.634844310 H14 H 0.463891420 0.623539880 0.636060340 H15 H 0.588256120 0.195854770 0.450968070 H16 H 0.462829150 0.617611840 0.452155590 H17 H 0.181428950 0.291543390 0.449239490 O1 O 0.448194610 0.548721660 0.752448930 O2 O 0.244199850 0.312341540 0.750334660 O3 O 0.539111440 0.242959510 0.751588780 #END data_TH1_02497 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 3/4-y,1/4+x,1/4+z 3 -x,1/2-y,+z 4 1/4+y,1/4-x,1/4+z 5 1/2+x,1/2+y,1/2+z 6 1/4-y,3/4+x,3/4+z 7 1/2-x,-y,1/2+z 8 3/4+y,3/4-x,3/4+z 9 -x,-y,-z 10 1/4+y,3/4-x,3/4-z 11 +x,1/2+y,-z 12 3/4-y,3/4+x,3/4-z 13 1/2-x,1/2-y,1/2-z 14 3/4+y,1/4-x,1/4-z 15 1/2+x,+y,1/2-z 16 1/4-y,1/4+x,1/4-z _cell_length_a 29.3092 _cell_length_b 29.3092 _cell_length_c 15.5959 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.301320160 -0.122445870 0.602546980 C2 C 0.107231960 -0.157804390 0.573869390 C3 C 0.352717420 -0.259993910 0.583584350 C4 C 0.223807040 -0.104777720 0.530055030 C5 C 0.176736360 -0.114339930 0.524985120 C6 C 0.421942380 -0.282710880 0.468697520 C7 C 0.302655680 -0.203092800 0.644408220 C8 C 0.368779040 -0.308092060 0.580496870 C9 C 0.156831290 -0.147431440 0.578631590 C10 C 0.371861500 -0.226466290 0.529916550 C11 C 0.103607250 -0.099802730 0.460606930 C12 C 0.184579650 -0.170926920 0.637560560 C13 C 0.307038470 -0.111324220 0.697637570 C14 C 0.356371450 -0.180958420 0.533396430 C15 C 0.265365160 -0.183772360 0.702417850 C16 C 0.230527130 -0.161640480 0.642595710 C17 C 0.330904160 -0.068328930 0.820796660 C18 C 0.250086550 -0.128324580 0.588355330 C19 C 0.328543670 -0.073517380 0.731024920 C20 C 0.322173460 -0.169754400 0.590164430 C21 C 0.313875310 -0.096138610 0.970353230 C22 C 0.317818500 -0.247491710 0.640926020 C23 C 0.289845450 -0.139508650 0.839542200 C24 C 0.287511060 -0.144630370 0.751940430 C25 C 0.311597490 -0.101243280 0.875587230 C26 C 0.355133030 -0.024729750 0.943236690 C27 C 0.405005060 -0.316572290 0.518492380 C28 C 0.082345070 -0.131180620 0.510288840 C29 C 0.337285010 -0.055091770 0.999462460 N1 N 0.406199660 -0.238872550 0.473549750 N2 N 0.149345230 -0.091280760 0.467041890 N3 N 0.352292800 -0.030709700 0.856452890 H1 H 0.316392610 -0.096739540 0.560678650 H2 H 0.419849450 -0.214827020 0.435209130 H3 H 0.238834330 -0.079175940 0.488361120 H4 H 0.163660360 -0.067618700 0.428715670 H5 H 0.168223450 -0.196198650 0.677941700 H6 H 0.371374560 -0.155341510 0.491704490 H7 H 0.250315970 -0.209442380 0.744217870 H8 H 0.343556120 -0.047919800 0.689303030 H9 H 0.303791080 -0.274096890 0.681376370 H10 H 0.275328220 -0.164232270 0.883450450 H11 H 0.366084230 -0.007201110 0.817127840 H12 H 0.340092220 -0.049399360 1.067777660 H13 H 0.046099530 -0.137144720 0.503667540 H14 H 0.418178050 -0.350924580 0.513140870 H15 H 0.085687910 -0.079697210 0.413045940 H16 H 0.448849890 -0.288357710 0.422285100 H17 H 0.372639070 0.005951120 0.963654930 O1 O 0.352514020 -0.337821180 0.626745170 O2 O 0.297263870 -0.124466030 1.019200600 O3 O 0.089239220 -0.186543380 0.620068080 #END data_TH1_02498 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 +x,-y,1/2+z 3 1/2+x,1/2+y,+z 4 1/2+x,1/2-y,1/2+z _cell_length_a 14.4999 _cell_length_b 16.0446 _cell_length_c 27.5606 _cell_angle_alpha 90.0 _cell_angle_beta 35.504 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.266772610 0.769744850 0.341468800 C2 C 0.319899210 0.472119250 0.200415360 C3 C 0.409255470 0.669763280 0.419065820 C4 C 0.374899320 0.697359120 0.217935560 C5 C 0.385103580 0.623736500 0.185804560 C6 C 0.642680490 0.746766720 0.375066610 C7 C 0.250808720 0.666782270 0.413894980 C8 C 0.452426020 0.631855760 0.448011500 C9 C 0.309976420 0.550132350 0.233635980 C10 C 0.484001570 0.742901450 0.370512730 C11 C 0.481430410 0.552337450 0.073694920 C12 C 0.224310180 0.550940110 0.314163930 C13 C 0.087313520 0.780003060 0.423810350 C14 C 0.442107950 0.778313520 0.343416830 C15 C 0.126847750 0.634523620 0.431138310 C16 C 0.214228640 0.622736980 0.345624280 C17 C -0.164129390 0.850498950 0.529226680 C18 C 0.290219880 0.696230180 0.296942030 C19 C 0.001757540 0.851416040 0.451249060 C20 C 0.326784160 0.740248560 0.365171870 C21 C -0.416247900 0.776060920 0.660720180 C22 C 0.291845420 0.632309880 0.440288280 C23 C -0.150710260 0.705775780 0.548653040 C24 C 0.011206210 0.706557040 0.472564740 C25 C -0.241379930 0.777773690 0.578388110 C26 C -0.414671440 0.922307670 0.633997770 C27 C 0.575467970 0.676591180 0.421863940 C28 C 0.412033730 0.479518960 0.116395810 C29 C -0.496216170 0.854508020 0.684299110 N1 N 0.599505810 0.779616870 0.349723510 N2 N 0.469355130 0.622746950 0.106570070 N3 N -0.253665130 0.921260640 0.558654850 H1 H 0.325434860 0.826427890 0.303878000 H2 H 0.652832620 0.831947030 0.314978430 H3 H 0.433317570 0.753832540 0.180512190 H4 H 0.523024370 0.675482310 0.072453190 H5 H 0.167852170 0.493267460 0.349396410 H6 H 0.500508360 0.834773410 0.305972310 H7 H 0.068285220 0.577924310 0.468669300 H8 H 0.060227590 0.907867850 0.413792980 H9 H 0.236545490 0.576064120 0.477732240 H10 H -0.213716600 0.650807330 0.587981040 H11 H -0.198143150 0.973228490 0.523375430 H12 H -0.623612930 0.857309050 0.743568720 H13 H 0.423772260 0.424876840 0.088669520 H14 H 0.612209250 0.652138910 0.440932030 H15 H 0.550300080 0.559031520 0.011233960 H16 H 0.734236950 0.780843720 0.355050130 H17 H -0.472020470 0.981110890 0.650454270 O1 O 0.388661260 0.568100950 0.490370970 O2 O -0.485793030 0.713279380 0.704515880 O3 O 0.255271510 0.407306660 0.241135310 #END data_TH1_02499 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 29.4456 _cell_length_b 10.6951 _cell_length_c 18.3511 _cell_angle_alpha 90.0 _cell_angle_beta 93.643 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.168285670 0.470475770 0.097614110 C2 C 0.123382340 0.944960590 -0.041999600 C3 C 0.033394710 0.340368060 0.137260050 C4 C 0.176458830 0.622455270 -0.010646170 C5 C 0.164757400 0.738687320 -0.042883340 C6 C 0.004059830 0.101653830 0.095390010 C7 C 0.092541730 0.497187410 0.143808400 C8 C -0.013549990 0.301722370 0.152668010 C9 C 0.135955510 0.822128380 -0.008528790 C10 C 0.062593690 0.258797460 0.102337700 C11 C 0.170711010 0.884541080 -0.141561620 C12 C 0.118929450 0.787991010 0.058591930 C13 C 0.187505590 0.510054530 0.173400980 C14 C 0.107045890 0.296422170 0.088008040 C15 C 0.114984090 0.623022040 0.162223520 C16 C 0.130312130 0.674585690 0.090134420 C17 C 0.241178800 0.517787530 0.277444670 C18 C 0.159270800 0.591655650 0.055063590 C19 C 0.228379410 0.472385860 0.206977980 C20 C 0.121520580 0.414358530 0.108704970 C21 C 0.225808370 0.648862350 0.387350170 C22 C 0.049167370 0.460302940 0.157752990 C23 C 0.171112020 0.637161310 0.277312760 C24 C 0.158563080 0.592939320 0.208539110 C25 C 0.212671800 0.600368920 0.313039610 C26 C 0.295399630 0.524147710 0.381063500 C27 C -0.025708050 0.175464520 0.128751950 C28 C 0.143205550 0.968986370 -0.111421030 C29 C 0.269582940 0.603697140 0.418292970 N1 N 0.046975730 0.140828270 0.082232320 N2 N 0.181451830 0.772525930 -0.108942150 N3 N 0.282055570 0.481733260 0.312741640 H1 H 0.190627780 0.406526810 0.070528280 H2 H 0.067926270 0.082614430 0.057251760 H3 H 0.198711070 0.558728130 -0.037608400 H4 H 0.202052700 0.712674440 -0.133429210 H5 H 0.096838110 0.854281390 0.083639410 H6 H 0.129312200 0.232755880 0.061029630 H7 H 0.092672830 0.686870450 0.189265210 H8 H 0.250624560 0.408680270 0.179985260 H9 H 0.025862300 0.520871550 0.184540960 H10 H 0.149931450 0.700815930 0.306180250 H11 H 0.302400110 0.422635450 0.287170670 H12 H 0.281078980 0.635574700 0.472280680 H13 H 0.135341460 1.056818850 -0.138579170 H14 H -0.059435540 0.141768580 0.138388010 H15 H 0.185753970 0.900745170 -0.193080440 H16 H -0.004359590 0.007619460 0.077244490 H17 H 0.328006260 0.489595860 0.403155600 O1 O -0.039526140 0.371492830 0.183042420 O2 O 0.201417560 0.720898650 0.419303360 O3 O 0.098307640 1.018976980 -0.012915250 #END data_TH1_02500 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,+y,1/2-z 4 1/2-x,1/2-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,-y,1/2+z 8 1/2+x,1/2+y,1/2-z _cell_length_a 23.2747 _cell_length_b 14.7197 _cell_length_c 19.7314 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.263657200 0.868044500 0.783584930 C2 C 0.435986510 0.592355280 0.836224090 C3 C 0.371725550 1.105973740 0.776972850 C4 C 0.309852490 0.713618080 0.752151910 C5 C 0.352350310 0.648132190 0.766539030 C6 C 0.366122330 1.228606990 0.669525240 C7 C 0.338141650 0.968028620 0.830130100 C8 C 0.410248800 1.186554670 0.778027830 C9 C 0.390995780 0.660943640 0.820566550 C10 C 0.333156480 1.091434500 0.723113310 C11 C 0.397462840 0.505401840 0.740340870 C12 C 0.386679480 0.740167940 0.860158840 C13 C 0.233321870 0.876804740 0.851929640 C14 C 0.296818170 1.014793030 0.722643280 C15 C 0.334570600 0.893349090 0.883728020 C16 C 0.345230460 0.804156880 0.846189630 C17 C 0.153766170 0.881887570 0.929331420 C18 C 0.306685920 0.790454970 0.791788470 C19 C 0.174938040 0.872422370 0.862751320 C20 C 0.299603020 0.954233430 0.775736690 C21 C 0.169817450 0.905681500 1.054416780 C22 C 0.373574190 1.042872120 0.830504790 C23 C 0.251084010 0.899774100 0.971314260 C24 C 0.271824830 0.890555090 0.906365360 C25 C 0.191642950 0.895607440 0.983987970 C26 C 0.073463880 0.886770150 1.005945270 C27 C 0.404149100 1.246580930 0.719725940 C28 C 0.435917360 0.513551660 0.791501630 C29 C 0.107524870 0.900099280 1.060706350 N1 N 0.331435810 1.153649440 0.670501980 N2 N 0.356711060 0.570110550 0.727654520 N3 N 0.095291180 0.877825990 0.941957220 H1 H 0.233932370 0.857438670 0.741603350 H2 H 0.303805240 1.143112460 0.632016300 H3 H 0.280236950 0.703081920 0.710338590 H4 H 0.329016580 0.561086160 0.689019130 H5 H 0.417070550 0.748016430 0.901374890 H6 H 0.267203330 1.004200870 0.680837070 H7 H 0.364253570 0.903941930 0.925642610 H8 H 0.145341300 0.861863490 0.820922660 H9 H 0.403729680 1.056007210 0.871209560 H10 H 0.279107230 0.910411570 1.014471200 H11 H 0.068267460 0.868005080 0.902772910 H12 H 0.088952410 0.906931200 1.110692470 H13 H 0.467650790 0.461171270 0.800247850 H14 H 0.431008330 1.306465610 0.717487980 H15 H 0.396744650 0.447358250 0.706607240 H16 H 0.360985170 1.272399120 0.625825900 H17 H 0.027110330 0.882437650 1.009623110 O1 O 0.444179190 1.200416880 0.824517030 O2 O 0.202143190 0.917715760 1.102743890 O3 O 0.470090540 0.602294620 0.883093790 #END data_TH1_02501 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,-z _cell_length_a 16.0986 _cell_length_b 14.773 _cell_length_c 27.6244 _cell_angle_alpha 90.0 _cell_angle_beta 34.1463 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.252944630 1.021181360 0.293894970 C2 C -0.242266700 0.847283530 0.436894510 C3 C 0.246256150 1.279935700 0.224782590 C4 C 0.005862770 0.933060650 0.419117850 C5 C -0.112717970 0.891470370 0.451692920 C6 C 0.249058700 1.441739100 0.275336140 C7 C 0.247156110 1.116439490 0.224000550 C8 C 0.243826320 1.366659970 0.198640540 C9 C -0.117788050 0.890937510 0.403214890 C10 C 0.249908630 1.278959830 0.273955250 C11 C -0.342612790 0.809618120 0.565338850 C12 C -0.002693060 0.932564580 0.321588870 C13 C 0.386502160 0.973855010 0.206920790 C14 C 0.252211000 1.196323120 0.298372800 C15 C 0.246179130 1.021135980 0.203013460 C16 C 0.113125770 0.973192490 0.289693900 C17 C 0.617125180 0.893143820 0.094073820 C18 C 0.116878780 0.973243230 0.339034090 C19 C 0.501702080 0.934192760 0.176159050 C20 C 0.250827920 1.116410460 0.273380280 C21 C 0.735976620 0.849541900 -0.042438630 C22 C 0.244919410 1.197158800 0.200224350 C23 C 0.495647090 0.933703950 0.077405890 C24 C 0.382902040 0.973803900 0.157505470 C25 C 0.614882100 0.892621090 0.044210910 C26 C 0.848148630 0.812335840 -0.018127270 C27 C 0.245528700 1.447422880 0.228116310 C28 C -0.354185840 0.806717210 0.522061220 C29 C 0.852727870 0.809479130 -0.069319300 N1 N 0.251211330 1.360528970 0.298029970 N2 N -0.226159060 0.850470060 0.532008790 N3 N 0.734616080 0.852669360 0.061234780 H1 H 0.255776820 1.021203910 0.331994020 H2 H 0.253827870 1.359671360 0.333212530 H3 H 0.008724560 0.933100900 0.457047340 H4 H -0.222309690 0.850936280 0.566587080 H5 H -0.009854150 0.931004940 0.285880790 H6 H 0.255031850 1.196312610 0.336322400 H7 H 0.243344470 1.021119620 0.164975320 H8 H 0.504494380 0.934232320 0.214122590 H9 H 0.242101940 1.200212980 0.162387290 H10 H 0.497189650 0.932165840 0.037433030 H11 H 0.735995350 0.853123540 0.097023430 H12 H 0.944095100 0.777065340 -0.131801970 H13 H -0.447702660 0.773882740 0.550170930 H14 H 0.243884420 1.512704590 0.211195640 H15 H -0.424631000 0.779853280 0.628652000 H16 H 0.250371650 1.500977870 0.297805130 H17 H 0.933846580 0.782949200 -0.036994250 O1 O 0.240594740 1.368930790 0.155793330 O2 O 0.736061850 0.848404460 -0.086910510 O3 O -0.248718130 0.846129480 0.395625510 #END data_TH1_02502 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 +x,-y,1/2+z 3 1/2+x,1/2+y,+z 4 1/2+x,1/2-y,1/2+z _cell_length_a 15.2298 _cell_length_b 16.0735 _cell_length_c 16.683 _cell_angle_alpha 90.0 _cell_angle_beta 67.0955 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.483986600 1.209193630 0.627626170 C2 C 0.265468890 1.506697600 0.775405450 C3 C 0.768848390 1.308100460 0.546384440 C4 C 0.350595850 1.281573260 0.756597930 C5 C 0.299032840 1.355165030 0.790274990 C6 C 0.906700570 1.230523890 0.591712880 C7 C 0.607949230 1.311713630 0.552147720 C8 C 0.865601140 1.345644680 0.516102560 C9 C 0.319371300 1.428717370 0.740581780 C10 C 0.746765700 1.235017920 0.596833460 C11 C 0.176282710 1.426555240 0.907333790 C12 C 0.392034290 1.427888870 0.656619940 C13 C 0.470702670 1.199287670 0.541963320 C14 C 0.654783980 1.199951550 0.625183600 C15 C 0.522977420 1.344319160 0.534459660 C16 C 0.442436160 1.356122050 0.623646470 C17 C 0.432802510 1.129430310 0.432247900 C18 C 0.421291250 1.282680860 0.674227070 C19 C 0.441471400 1.128214580 0.513362140 C20 C 0.586711070 1.238299550 0.602771110 C21 C 0.444781580 1.204133390 0.295524870 C22 C 0.697764390 1.345848450 0.524532140 C23 C 0.483369180 1.273754960 0.412158530 C24 C 0.491874980 1.272681900 0.491307530 C25 C 0.453662560 1.202107730 0.381168090 C26 C 0.394519470 1.058261850 0.323202550 C27 C 0.932587150 1.300627650 0.543076850 C28 C 0.192248280 1.499323700 0.862987870 C29 C 0.413452520 1.126034170 0.270932920 N1 N 0.816866450 1.198012080 0.618238500 N2 N 0.227500810 1.356174790 0.872888630 N3 N 0.403593160 1.059014030 0.401577700 H1 H 0.467644580 1.152550700 0.666682950 H2 H 0.800909260 1.145722340 0.654340700 H3 H 0.334342900 1.225139780 0.795480660 H4 H 0.213072190 1.303476480 0.908332920 H5 H 0.405961760 1.485521470 0.620024320 H6 H 0.638473560 1.143531730 0.664088480 H7 H 0.539299550 1.400878410 0.495465010 H8 H 0.425205220 1.071802600 0.552278980 H9 H 0.717027680 1.402042490 0.485620560 H10 H 0.498893490 1.328695610 0.371293210 H11 H 0.388705490 1.007079790 0.438233980 H12 H 0.405602900 1.123471530 0.209276320 H13 H 0.150515180 1.553943820 0.892026880 H14 H 1.004233840 1.324809320 0.523109080 H15 H 0.122203510 1.419881040 0.972440580 H16 H 0.955469520 1.196241230 0.612368420 H17 H 0.371173980 0.999714700 0.306035720 O1 O 0.886245150 1.409345440 0.472085690 O2 O 0.462665210 1.266878720 0.250018440 O3 O 0.282152890 1.571464790 0.733105590 #END data_TH1_02503 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,+y,1/2-z 4 1/2-x,1/2-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,-y,1/2+z 8 1/2+x,1/2+y,1/2-z _cell_length_a 27.4736 _cell_length_b 21.8774 _cell_length_c 13.5768 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.264700970 0.107684080 0.036322220 C2 C 0.273202640 0.346127620 -0.149535680 C3 C 0.382095690 0.017731090 -0.117017330 C4 C 0.268912020 0.225484430 0.053200880 C5 C 0.270952550 0.282613980 0.005304780 C6 C 0.455310730 -0.043944620 -0.015394030 C7 C 0.308013280 0.077146580 -0.113770740 C8 C 0.421442110 -0.012257470 -0.174651130 C9 C 0.271063970 0.286142460 -0.098208380 C10 C 0.381554650 0.015245610 -0.013431430 C11 C 0.274902440 0.392257990 0.015175800 C12 C 0.269112420 0.231777240 -0.153465920 C13 C 0.219284290 0.079288100 -0.009726930 C14 C 0.344059650 0.043840640 0.040471940 C15 C 0.264867590 0.112958530 -0.155096170 C16 C 0.267121410 0.175978450 -0.106845460 C17 C 0.141720510 0.028732230 -0.013325080 C18 C 0.267028950 0.173076410 -0.002846070 C19 C 0.181112450 0.053004540 0.040543700 C20 C 0.307899210 0.074301870 -0.009767860 C21 C 0.099993760 0.005832270 -0.174505160 C22 C 0.344636980 0.049208300 -0.166259360 C23 C 0.180870730 0.058426820 -0.166184510 C24 C 0.219349370 0.082137220 -0.113730630 C25 C 0.141332990 0.031275970 -0.116909800 C26 C 0.064050710 -0.021953260 -0.015218280 C27 C 0.457980220 -0.043283400 -0.115003140 C28 C 0.275123200 0.398845850 -0.084018020 C29 C 0.061414660 -0.020986730 -0.114824270 N1 N 0.418467960 -0.015763180 0.034823360 N2 N 0.272887500 0.336191770 0.059488530 N3 N 0.102763080 0.001979810 0.034965020 H1 H 0.264633420 0.105473110 0.116564010 H2 H 0.418008240 -0.017484470 0.108945040 H3 H 0.268845510 0.223261530 0.133126120 H4 H 0.272806720 0.333559140 0.133546330 H5 H 0.269258950 0.236043510 -0.233011380 H6 H 0.343977490 0.041650460 0.120399560 H7 H 0.264939020 0.115166250 -0.235216610 H8 H 0.181058010 0.050805990 0.120470740 H9 H 0.346095850 0.050282060 -0.246028590 H10 H 0.179476830 0.059664890 -0.245952250 H11 H 0.103116780 0.000208760 0.109086080 H12 H 0.030295680 -0.040306610 -0.152393650 H13 H 0.276742790 0.443838170 -0.116867700 H14 H 0.487596100 -0.066009410 -0.152598360 H15 H 0.276303150 0.430877240 0.065020930 H16 H 0.482109120 -0.066751330 0.030146010 H17 H 0.035751340 -0.041673100 0.030345640 O1 O 0.422564220 -0.010592820 -0.264993940 O2 O 0.098984220 0.007590780 -0.264848680 O3 O 0.273349820 0.350160550 -0.239712450 #END data_TH1_02504 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 1/2-x,1/2+y,-z 4 -x,-y,+z _cell_length_a 10.5546 _cell_length_b 29.1879 _cell_length_c 12.527 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.333936130 0.756099420 0.563068370 C2 C 0.527004960 0.792723530 0.988019970 C3 C 0.071826290 0.868666520 0.531067810 C4 C 0.525810920 0.767163320 0.689338710 C5 C 0.569081530 0.776159550 0.793743770 C6 C 0.075100710 0.925705040 0.352615390 C7 C 0.158189500 0.803872950 0.626412730 C8 C -0.021322020 0.906810260 0.525337120 C9 C 0.482492360 0.783214060 0.877596540 C10 C 0.160011090 0.861281670 0.448561190 C11 C 0.742490330 0.786863770 0.915754690 C12 C 0.351804600 0.781174740 0.855862390 C13 C 0.247075610 0.714949260 0.581027130 C14 C 0.247898580 0.824999950 0.454827160 C15 C 0.171936500 0.769020600 0.716650190 C16 C 0.309400040 0.772400300 0.754011690 C17 C 0.162261000 0.639667260 0.551470800 C18 C 0.397361270 0.765375740 0.670526490 C19 C 0.249428100 0.674431630 0.524747050 C20 C 0.246238130 0.796832140 0.543001160 C21 C -0.018282890 0.609782470 0.663280030 C22 C 0.072476650 0.839300520 0.620158290 C23 C 0.074029120 0.687975790 0.690437740 C24 C 0.159029160 0.721944960 0.664462340 C25 C 0.074094670 0.646194480 0.634382490 C26 C 0.078757600 0.564167420 0.520485610 C27 C -0.012128120 0.934679650 0.429109770 C28 C 0.664329370 0.793954260 0.999899550 C29 C -0.008410350 0.568240000 0.599264280 N1 N 0.159145420 0.890238300 0.360987980 N2 N 0.697634570 0.778197840 0.815369370 N3 N 0.162093490 0.598516110 0.496439380 H1 H 0.401845950 0.750685040 0.498686730 H2 H 0.222327020 0.884890680 0.302044420 H3 H 0.593421930 0.761769580 0.625186080 H4 H 0.759421960 0.773142170 0.755248520 H5 H 0.287599590 0.786761240 0.922135800 H6 H 0.315559590 0.819593820 0.390717520 H7 H 0.104129820 0.774430510 0.780933120 H8 H 0.317078130 0.669050680 0.460617790 H9 H 0.003386490 0.845895720 0.682313100 H10 H 0.004971720 0.691935210 0.753821100 H11 H 0.225261190 0.593919860 0.437142170 H12 H -0.073062470 0.540443660 0.616364260 H13 H 0.702731800 0.800735420 1.078369920 H14 H -0.077335270 0.963004820 0.420159370 H15 H 0.844729970 0.787639790 0.923035820 H16 H 0.083357950 0.946025840 0.280598220 H17 H 0.087514050 0.533575380 0.472096920 O1 O -0.098937820 0.913819150 0.596458800 O2 O -0.095919150 0.614819940 0.735286540 O3 O 0.453013020 0.798982830 1.062197390 #END data_TH1_02505 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,-y,1/2-z 3 -x,1/2+y,1/2-z 4 1/2-x,1/2-y,+z 5 -x,-y,-z 6 1/2-x,+y,1/2+z 7 +x,1/2-y,1/2+z 8 1/2+x,1/2+y,-z _cell_length_a 11.5424 _cell_length_b 45.6813 _cell_length_c 12.6146 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.771808820 0.586676240 0.037700200 C2 C 1.208043000 0.600309230 0.260410070 C3 C 0.885051320 0.533655240 -0.225626350 C4 C 0.888767630 0.583214990 0.212463490 C5 C 0.996340700 0.586794840 0.263817380 C6 C 0.770677510 0.482070910 -0.280242530 C7 C 0.901305110 0.575893260 -0.111409800 C8 C 0.928840750 0.516470230 -0.317373780 C9 C 1.094154880 0.596451000 0.207105450 C10 C 0.788051120 0.524242080 -0.167233810 C11 C 1.110514970 0.584103270 0.422991040 C12 C 1.083215060 0.602503010 0.098183470 C13 C 0.753998680 0.616785610 -0.012412350 C14 C 0.747265040 0.540714030 -0.080385320 C15 C 0.951287820 0.604549520 -0.068922980 C16 C 0.978294040 0.599020390 0.047929750 C17 C 0.653265930 0.661162700 -0.056208770 C18 C 0.880740180 0.589310630 0.105808490 C19 C 0.655691220 0.633740150 -0.004952160 C20 C 0.803797680 0.566195750 -0.053439750 C21 C 0.748200880 0.699983880 -0.168546140 C22 C 0.940987850 0.559788870 -0.196154470 C23 C 0.848960670 0.653282360 -0.120328420 C24 C 0.851481140 0.626511180 -0.070357870 C25 C 0.749750240 0.671105910 -0.114162450 C26 C 0.550778480 0.705439850 -0.099132110 C27 C 0.863391140 0.489888460 -0.339658000 C28 C 1.207847530 0.593305710 0.373129350 C29 C 0.640517430 0.716286260 -0.156081250 N1 N 0.733185230 0.498514350 -0.196423300 N2 N 1.007377280 0.580849470 0.370994430 N3 N 0.555748580 0.678749130 -0.050289070 H1 H 0.696573440 0.579182550 0.082395390 H2 H 0.663793710 0.491820360 -0.154531470 H3 H 0.813806810 0.575750300 0.256952890 H4 H 0.937277040 0.573941170 0.411416240 H5 H 1.160130110 0.609895510 0.056774640 H6 H 0.672328350 0.533258200 -0.035842300 H7 H 1.026412000 0.612029630 -0.113551960 H8 H 0.580763110 0.626268520 0.039568080 H9 H 1.015410690 0.566439200 -0.242707090 H10 H 0.921784340 0.661561340 -0.165554820 H11 H 0.486810030 0.671590770 -0.008779620 H12 H 0.633920600 0.737481550 -0.193808440 H13 H 1.288157740 0.595661220 0.416469240 H14 H 0.890936020 0.476410310 -0.405487220 H15 H 1.108690800 0.578802940 0.506668560 H16 H 0.720993150 0.462406640 -0.295591510 H17 H 0.470117460 0.717230730 -0.088991500 O1 O 1.013291600 0.524306610 -0.369260560 O2 O 0.831426630 0.709037260 -0.219483840 O3 O 1.294341710 0.608696970 0.212339660 #END data_TH1_02506 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z _cell_length_a 10.9309 _cell_length_b 16.0098 _cell_length_c 14.8925 _cell_angle_alpha 62.2862 _cell_angle_beta 89.9901 _cell_angle_gamma 137.0698 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.246352240 0.574173790 0.662822430 C2 C 0.374093950 0.841857690 0.871723360 C3 C 0.861595300 1.029747860 0.308895560 C4 C 0.236565920 0.560808360 0.843234170 C5 C 0.269445860 0.629460760 0.890891090 C6 C 1.113709860 1.049579260 0.220125240 C7 C 0.535730100 0.867557950 0.469689980 C8 C 1.071967240 1.190800280 0.186074360 C9 C 0.338891010 0.768392430 0.822417290 C10 C 0.790126990 0.889804940 0.379362820 C11 C 0.264384810 0.624908580 1.054634190 C12 C 0.375225750 0.838140450 0.705444710 C13 C 0.087833510 0.538957280 0.632360540 C14 C 0.590334970 0.737695370 0.495706930 C15 C 0.374777560 0.831001810 0.534406510 C16 C 0.343227570 0.771305810 0.658782300 C17 C -0.232961160 0.378263220 0.630630240 C18 C 0.273449680 0.631764520 0.728500480 C19 C -0.104767490 0.390146300 0.666423040 C20 C 0.465849890 0.727966020 0.539515440 C21 C -0.299276240 0.505179220 0.522869160 C22 C 0.730771660 1.015915550 0.356153300 C23 C 0.032172250 0.666615880 0.527741980 C24 C 0.157505020 0.678445820 0.562588250 C25 C -0.165455240 0.516224610 0.561145200 C26 C -0.555333180 0.215058550 0.630023610 C27 C 1.191825610 1.188728680 0.147757870 C28 C 0.330971440 0.758293420 0.993602780 C29 C -0.499851300 0.342890830 0.563225420 N1 N 0.919225820 0.903798020 0.332615950 N2 N 0.233870530 0.561114190 1.005963950 N3 N -0.427512620 0.230429480 0.663357430 H1 H 0.192526580 0.466517400 0.716651740 H2 H 0.867769150 0.803506150 0.383193150 H3 H 0.182958820 0.453578310 0.896820100 H4 H 0.184196930 0.461713880 1.054795700 H5 H 0.428634450 0.945036990 0.655043260 H6 H 0.536655110 0.630428850 0.549357600 H7 H 0.428538740 0.938503850 0.480654920 H8 H -0.158327780 0.282939630 0.720034270 H9 H 0.790362210 1.125903080 0.299651940 H10 H 0.079592760 0.770518460 0.474235210 H11 H -0.475498590 0.131872930 0.713076340 H12 H -0.604447820 0.326822800 0.538279120 H13 H 0.353650950 0.805861400 1.034582940 H14 H 1.346310790 1.302200460 0.059195600 H15 H 0.231527400 0.561201510 1.145238000 H16 H 1.200423000 1.045658820 0.193220610 H17 H -0.703654940 0.093620940 0.660826200 O1 O 1.137137130 1.314237460 0.123251970 O2 O -0.243194850 0.624071980 0.462240770 O3 O 0.434671900 0.962998810 0.813427420 #END data_TH1_02507 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 +x,-y,1/2+z _cell_length_a 10.5764 _cell_length_b 16.4266 _cell_length_c 12.5535 _cell_angle_alpha 90.0 _cell_angle_beta 88.6488 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.715114450 0.264952770 0.550020020 C2 C 0.226147990 0.204281610 0.366066090 C3 C 0.889195170 0.407416160 0.297895790 C4 C 0.470751810 0.267949130 0.568526900 C5 C 0.353684580 0.252397940 0.521062540 C6 C 1.004213040 0.556475590 0.338942460 C7 C 0.776268300 0.288968040 0.362991890 C8 C 0.947369630 0.453261170 0.207119690 C9 C 0.349039680 0.220930550 0.416943610 C10 C 0.891740900 0.438161610 0.402475530 C11 C 0.126387230 0.253463920 0.532387280 C12 C 0.463034420 0.205144700 0.360637110 C13 C 0.781033130 0.182539660 0.538887240 C14 C 0.836293710 0.394163750 0.487955930 C15 C 0.709113660 0.206793430 0.357461090 C16 C 0.577378590 0.220288260 0.406833260 C17 C 0.895939490 0.064694730 0.595315270 C18 C 0.580714300 0.251886420 0.511452370 C19 C 0.839144480 0.140424080 0.618973920 C20 C 0.779488360 0.320529490 0.467634240 C21 C 0.952968590 -0.047294370 0.465585750 C22 C 0.830438860 0.331993220 0.279660750 C23 C 0.833286210 0.076978320 0.411340410 C24 C 0.777810540 0.150901520 0.434283530 C25 C 0.893397510 0.032503130 0.491483190 C26 C 1.011083970 -0.052788430 0.653538740 C27 C 1.005049370 0.530375720 0.236583760 C28 C 0.115296290 0.223250900 0.432654840 C29 C 1.011998780 -0.087150280 0.555447030 N1 N 0.949627800 0.512403710 0.420173480 N2 N 0.241346390 0.267890370 0.576268980 N3 N 0.955175370 0.020793070 0.674018730 H1 H 0.717629520 0.289336470 0.630738120 H2 H 0.951340910 0.534286930 0.495066830 H3 H 0.473299550 0.292239380 0.648925080 H4 H 0.244893240 0.290409780 0.650756530 H5 H 0.456244800 0.180943640 0.280641920 H6 H 0.838775850 0.418428000 0.568370370 H7 H 0.706601650 0.182452780 0.276861890 H8 H 0.841640240 0.164731820 0.699365240 H9 H 0.830075000 0.309997370 0.198256180 H10 H 0.832964280 0.050539970 0.332230010 H11 H 0.956882550 0.043943160 0.748257600 H12 H 1.057037670 -0.145452960 0.541769050 H13 H 0.022973290 0.212499720 0.400166330 H14 H 1.049006030 0.566648300 0.174073120 H15 H 0.045135080 0.267911090 0.583033880 H16 H 1.046577110 0.613581270 0.362353880 H17 H 1.054436270 -0.081479660 0.721250720 O1 O 0.946101750 0.427493340 0.115368170 O2 O 0.951791810 -0.076380150 0.375545460 O3 O 0.220113510 0.176875740 0.275361280 #END data_TH1_02508 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 11.0023 _cell_length_b 23.1829 _cell_length_c 14.1017 _cell_angle_alpha 90.0 _cell_angle_beta 68.0419 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.246708680 0.709666940 0.667356680 C2 C -0.287333940 0.642403650 0.736146850 C3 C 0.265240630 0.871275120 0.510906780 C4 C 0.019049850 0.675304650 0.792095390 C5 C -0.110027090 0.659228190 0.805768830 C6 C 0.353330610 0.971828180 0.572870770 C7 C 0.217248190 0.769401350 0.534005530 C8 C 0.269061980 0.925453010 0.453408980 C9 C -0.151463260 0.659277070 0.722657570 C10 C 0.305055830 0.870404480 0.594841420 C11 C -0.323894420 0.627340280 0.917010220 C12 C -0.062193950 0.675625770 0.625457540 C13 C 0.327571610 0.669100930 0.581603400 C14 C 0.301041020 0.818780810 0.648799580 C15 C 0.172555730 0.710126060 0.512493750 C16 C 0.063821290 0.691331650 0.611969990 C17 C 0.494670090 0.599711290 0.495902990 C18 C 0.104181900 0.691092060 0.696073970 C19 C 0.429866140 0.634867200 0.581579630 C20 C 0.257517730 0.769118830 0.618155310 C21 C 0.523175360 0.562639910 0.320817880 C22 C 0.221238770 0.819826230 0.481429470 C23 C 0.350695680 0.634985330 0.413881810 C24 C 0.287337320 0.669327610 0.497434230 C25 C 0.455577510 0.599531890 0.411591530 C26 C 0.662684080 0.530228820 0.411457140 C27 C 0.316477660 0.975621550 0.491562270 C28 C -0.369951020 0.626455880 0.840378600 C29 C 0.630012390 0.528031700 0.327967010 N1 N 0.348307350 0.921103780 0.623673210 N2 N -0.198104960 0.643132100 0.901338150 N3 N 0.597925640 0.564780990 0.493428050 H1 H 0.277791120 0.709477000 0.732275710 H2 H 0.376751260 0.920381340 0.683752350 H3 H 0.050049250 0.675123140 0.856739600 H4 H -0.168247970 0.643131620 0.960699220 H5 H -0.097119610 0.675218070 0.563052920 H6 H 0.331991480 0.818571120 0.713468700 H7 H 0.141516520 0.710320090 0.447674870 H8 H 0.460807790 0.634691030 0.646253400 H9 H 0.191276870 0.821930860 0.416502390 H10 H 0.322981680 0.633868850 0.347781640 H11 H 0.625734210 0.564977980 0.553838810 H12 H 0.683149190 0.500254550 0.264312610 H13 H -0.469995120 0.613757580 0.855219390 H14 H 0.321579600 1.016390860 0.452972120 H15 H -0.383795000 0.615631220 0.994907390 H16 H 0.388803250 1.008621650 0.602302690 H17 H 0.741739450 0.504838980 0.418148620 O1 O 0.234731830 0.927100130 0.380043140 O2 O 0.490580640 0.561889690 0.246547270 O3 O -0.325345010 0.642185500 0.664651600 #END data_TH1_02509 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 13.7853 _cell_length_b 16.6995 _cell_length_c 30.3945 _cell_angle_alpha 90.0 _cell_angle_beta 62.9134 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.365476370 0.670152860 0.661264160 C2 C 0.816106460 0.769097510 0.549748640 C3 C 0.412608620 0.426572330 0.694785190 C4 C 0.518155580 0.772476780 0.647028620 C5 C 0.628291940 0.794525400 0.619047580 C6 C 0.307436100 0.367045700 0.790920810 C7 C 0.446673670 0.536490450 0.637963820 C8 C 0.432640700 0.341997310 0.703643550 C9 C 0.699799820 0.746453660 0.579520490 C10 C 0.342218040 0.475885450 0.733865390 C11 C 0.774176150 0.886869110 0.603622350 C12 C 0.659882060 0.675896270 0.568246090 C13 C 0.328695060 0.660327050 0.621148580 C14 C 0.323808020 0.555994550 0.725037630 C15 C 0.495977180 0.580255420 0.588391700 C16 C 0.552415320 0.654280970 0.595516500 C17 C 0.214765750 0.678744540 0.581247260 C18 C 0.481462130 0.703094560 0.635114730 C19 C 0.237216400 0.693820790 0.621346050 C20 C 0.375783410 0.585370420 0.677538570 C21 C 0.261833630 0.613901220 0.499088920 C22 C 0.464540920 0.458316250 0.646648910 C23 C 0.377523980 0.596843690 0.542435460 C24 C 0.399562070 0.611489480 0.581542010 C25 C 0.284670650 0.630222200 0.541575270 C26 C 0.099497620 0.697977960 0.541945950 C27 C 0.374068380 0.316479000 0.755025810 C28 C 0.847151540 0.843363190 0.565184050 C29 C 0.163319490 0.651904960 0.502673680 N1 N 0.291229630 0.444479170 0.781197240 N2 N 0.667814590 0.863917080 0.630063200 N3 N 0.123443380 0.711504570 0.580301490 H1 H 0.310772430 0.707835710 0.691813410 H2 H 0.240895170 0.479870850 0.809104720 H3 H 0.463639690 0.809993280 0.677461920 H4 H 0.616506230 0.898221100 0.658363250 H5 H 0.716994580 0.640191880 0.537602930 H6 H 0.269325840 0.593551770 0.755455580 H7 H 0.550600940 0.542626460 0.557891110 H8 H 0.182739990 0.731348660 0.651782760 H9 H 0.518232570 0.418813780 0.617371510 H10 H 0.429704760 0.559757480 0.511342040 H11 H 0.073535860 0.746204770 0.608727280 H12 H 0.142176600 0.642326740 0.472898730 H13 H 0.930762220 0.863112620 0.544985990 H14 H 0.385212970 0.255537480 0.763898010 H15 H 0.795724420 0.942187580 0.615620910 H16 H 0.263253810 0.349168520 0.829290010 H17 H 0.026020090 0.726694440 0.545255790 O1 O 0.493739950 0.298053140 0.670065420 O2 O 0.321765600 0.571737750 0.464158820 O3 O 0.879742500 0.727972040 0.515156480 #END data_TH1_02510 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 20.6777 _cell_length_b 22.5221 _cell_length_c 11.1269 _cell_angle_alpha 90.0 _cell_angle_beta 130.3485 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.749837030 0.056551340 0.531985690 C2 C 0.977184270 -0.126605580 0.980292020 C3 C 0.540645890 -0.052286200 0.161989870 C4 C 0.845194110 0.015389610 0.817003120 C5 C 0.900185070 -0.030023380 0.922444820 C6 C 0.374528100 -0.028458510 0.033408900 C7 C 0.689565890 -0.027084370 0.347053980 C8 C 0.471646480 -0.091659340 0.034711020 C9 C 0.919277810 -0.078454380 0.870183800 C10 C 0.523022120 -0.003958190 0.217001520 C11 C 0.989810190 -0.071004340 1.184297010 C12 C 0.882681500 -0.080995620 0.710903590 C13 C 0.791662920 0.075593990 0.464603280 C14 C 0.588949040 0.033093150 0.337737310 C15 C 0.784096570 -0.032493230 0.432419840 C16 C 0.828993770 -0.036714330 0.607823310 C17 C 0.849583560 0.142981220 0.388540000 C18 C 0.810350830 0.011679900 0.661833770 C19 C 0.810821010 0.132925580 0.454285130 C20 C 0.671001150 0.021302700 0.401214160 C21 C 0.909346440 0.105278910 0.264657370 C22 C 0.625138900 -0.063198100 0.229200370 C23 C 0.848133210 0.037134040 0.346355770 C24 C 0.810295980 0.027235900 0.410481550 C25 C 0.868476860 0.095220080 0.334207190 C26 C 0.907263570 0.211260240 0.313229700 C27 C 0.387135750 -0.075617520 -0.024816750 C28 C 1.010774380 -0.118743020 1.141706890 C29 C 0.927101320 0.167349380 0.258815630 N1 N 0.439810350 0.006668190 0.150635410 N2 N 0.936278660 -0.027650430 1.079251400 N3 N 0.869669320 0.200096100 0.376416770 H1 H 0.735472630 0.093876980 0.573722110 H2 H 0.427345040 0.041273310 0.190176540 H3 H 0.830867190 0.052575600 0.858525710 H4 H 0.922525210 0.007042280 1.116386840 H5 H 0.898639750 -0.118860560 0.674371690 H6 H 0.574671050 0.070277310 0.379347560 H7 H 0.798434100 -0.069764990 0.390744470 H8 H 0.796499390 0.170095190 0.495859150 H9 H 0.636604550 -0.100746540 0.184249940 H10 H 0.863486600 0.001331970 0.303455030 H11 H 0.856092930 0.234204310 0.415366460 H12 H 0.956818160 0.177612880 0.209450730 H13 H 1.053306580 -0.152305380 1.227587460 H14 H 0.334163080 -0.102567620 -0.117599240 H15 H 1.014136750 -0.064401220 1.303627830 H16 H 0.312220490 -0.015859530 -0.009323910 H17 H 0.919967860 0.257620240 0.309877590 O1 O 0.485721750 -0.134024290 -0.014831850 O2 O 0.926301590 0.064229400 0.216576860 O3 O 0.994594120 -0.169204370 0.936995040 #END data_TH1_02511 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,1/2+y,1/2-z 4 1/2-x,-y,1/2+z _cell_length_a 9.7127 _cell_length_b 20.2958 _cell_length_c 14.888 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.110654420 0.539534060 0.900922870 C2 C -0.472615970 0.478536470 0.895032410 C3 C 0.120576900 0.675763780 1.123237970 C4 C -0.083726830 0.452191110 0.899049560 C5 C -0.226378910 0.439347700 0.897613380 C6 C 0.306803830 0.660618100 1.264196590 C7 C 0.028946420 0.637251660 0.981850150 C8 C 0.118235460 0.724600420 1.197678160 C9 C -0.321939210 0.491475900 0.896557200 C10 C 0.214417110 0.622919580 1.123416650 C11 C -0.412343300 0.361124140 0.895871180 C12 C -0.273182600 0.556767090 0.896962730 C13 C 0.127674880 0.584295830 0.819181430 C14 C 0.215738640 0.576905280 1.052468210 C15 C -0.063840170 0.636763150 0.899001040 C16 C -0.133991670 0.569395440 0.898367640 C17 C 0.225131250 0.622615130 0.680454390 C18 C -0.039122520 0.516594230 0.899411230 C19 C 0.223016010 0.576698100 0.751512400 C20 C 0.123720340 0.584411270 0.982849210 C21 C 0.132574300 0.724181450 0.603977230 C22 C 0.027809220 0.682116500 1.051152070 C23 C 0.035110390 0.681901150 0.748682810 C24 C 0.032899510 0.637135500 0.818091720 C25 C 0.131322490 0.675453730 0.678560220 C26 C 0.324303010 0.660127140 0.541558820 C27 C 0.219314920 0.712504660 1.268127890 C28 C -0.509603610 0.408941460 0.894802630 C29 C 0.237039440 0.712001940 0.535690480 N1 N 0.305583050 0.616794890 1.194449630 N2 N -0.274666910 0.375145680 0.897232650 N3 N 0.319705840 0.616399950 0.611358570 H1 H 0.183801410 0.498775890 0.901732690 H2 H 0.372640380 0.578946430 1.194439030 H3 H -0.010831960 0.411607440 0.899859340 H4 H -0.206107420 0.337922870 0.897995300 H5 H -0.349375130 0.595789650 0.896134120 H6 H 0.288579890 0.536299170 1.053246470 H7 H -0.136877280 0.677459450 0.898199760 H8 H 0.295867590 0.536096860 0.752342410 H9 H -0.043118860 0.723331320 1.053004360 H10 H -0.035696900 0.723109660 0.745265880 H11 H 0.386733720 0.578555320 0.612850670 H12 H 0.243268770 0.745748020 0.479614540 H13 H -0.617748700 0.396262720 0.893740270 H14 H 0.222815750 0.746321150 1.324225610 H15 H -0.437842400 0.309168480 0.895708700 H16 H 0.382575720 0.650837490 1.315888030 H17 H 0.402556050 0.650284500 0.491488250 O1 O 0.037188640 0.770999470 1.198762070 O2 O 0.051667280 0.770595960 0.601126220 O3 O -0.557567850 0.523309280 0.894124940 #END data_TH1_02512 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,+y,1/2-z 4 1/2-x,1/2-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,-y,1/2+z 8 1/2+x,1/2+y,1/2-z _cell_length_a 11.2747 _cell_length_b 22.5058 _cell_length_c 29.5524 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.697848400 0.845560510 0.101165230 C2 C 1.156212930 0.828722090 0.189293170 C3 C 0.805879860 0.916161410 -0.028133920 C4 C 0.851002390 0.782931480 0.145790540 C5 C 0.963097350 0.780577200 0.166868720 C6 C 0.732653170 0.864131150 -0.109044900 C7 C 0.804375300 0.917148030 0.053592450 C8 C 0.846514160 0.942870180 -0.071468150 C9 C 1.037819640 0.830674400 0.167168840 C10 C 0.732061030 0.865731480 -0.027676530 C11 C 1.109617830 0.725189700 0.208321760 C12 C 0.999142480 0.883295900 0.146102200 C13 C 0.641288250 0.899077460 0.124519820 C14 C 0.694049460 0.840780490 0.013615480 C15 C 0.834285290 0.938774380 0.101244180 C16 C 0.889768660 0.885674480 0.125511840 C17 C 0.491283650 0.953901580 0.164326630 C18 C 0.815589710 0.835047500 0.125455710 C19 C 0.530462950 0.900684530 0.144065900 C20 C 0.730248500 0.866502220 0.053576410 C21 C 0.523817880 1.061036250 0.185878200 C22 C 0.841383670 0.941441660 0.013258470 C23 C 0.676984670 1.001641630 0.144368090 C24 C 0.715368650 0.949740960 0.124575770 C25 C 0.564177960 1.004669780 0.164615070 C26 C 0.339838710 1.007973360 0.204180540 C27 C 0.803611140 0.912551620 -0.111856830 C28 C 1.185700310 0.771721430 0.209819940 C29 C 0.405479240 1.058340820 0.205618880 N1 N 0.697270160 0.840949840 -0.068464900 N2 N 1.001411300 0.728849890 0.187618400 N3 N 0.380308830 0.957015910 0.184273770 H1 H 0.640657160 0.806484710 0.101130380 H2 H 0.644447850 0.804867310 -0.068057970 H3 H 0.794009540 0.744018750 0.145746840 H4 H 0.947803620 0.693056870 0.187360680 H5 H 1.058740790 0.921076060 0.146915420 H6 H 0.637082590 0.801858120 0.013597250 H7 H 0.891394490 0.977789470 0.101275920 H8 H 0.473515020 0.861755280 0.144022700 H9 H 0.898214370 0.980241900 0.011755180 H10 H 0.730956490 1.041488770 0.145150200 H11 H 0.328297870 0.920636260 0.184027860 H12 H 0.370968490 1.097955130 0.221615940 H13 H 1.270709220 0.767428950 0.226459350 H14 H 0.830085850 0.929833380 -0.144478330 H15 H 1.129965050 0.682511750 0.223382320 H16 H 0.699908510 0.841021920 -0.138670110 H17 H 0.251764410 1.005125070 0.218660100 O1 O 0.910914540 0.986821720 -0.072576640 O2 O 0.586044020 1.105783840 0.186465680 O3 O 1.222664820 0.871917430 0.189904210 #END data_TH1_02513 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 12.6817 _cell_length_b 16.8963 _cell_length_c 34.8018 _cell_angle_alpha 90.0 _cell_angle_beta 120.3577 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.145974690 0.363023720 0.103479750 C2 C 0.114166570 0.141859120 -0.029422460 C3 C 0.522691820 0.328619920 0.205330500 C4 C 0.086767050 0.334789780 0.021838920 C5 C 0.080501710 0.279292750 -0.009508130 C6 C 0.681602840 0.456211650 0.243623430 C7 C 0.321007130 0.279664300 0.153012880 C8 C 0.651367310 0.312379810 0.240276030 C9 C 0.120338700 0.200904790 0.003339570 C10 C 0.481295650 0.406512080 0.191698250 C11 C 0.027800560 0.248673550 -0.084632900 C12 C 0.166648480 0.178548570 0.047995680 C13 C 0.075713280 0.320597570 0.122390420 C14 C 0.359073410 0.421222500 0.158534930 C15 C 0.220210780 0.218502700 0.128079040 C16 C 0.172836500 0.232634430 0.078636380 C17 C -0.073240120 0.304824410 0.145047630 C18 C 0.132518060 0.311166400 0.065295700 C19 C -0.017687450 0.352133560 0.126839220 C20 C 0.280607770 0.358169470 0.139629460 C21 C -0.091882440 0.176085990 0.177740680 C22 C 0.440328360 0.265419410 0.185386960 C23 C 0.061668110 0.195982140 0.153525710 C24 C 0.115998810 0.242070410 0.135763320 C25 C -0.033994410 0.226536950 0.158495050 C26 C -0.223049750 0.290326100 0.167525370 C27 C 0.727225850 0.382802170 0.258239750 C28 C 0.064546100 0.172445230 -0.074476180 C29 C -0.189697960 0.214665180 0.181104870 N1 N 0.562562790 0.468587290 0.211384330 N2 N 0.034998760 0.301126060 -0.053475400 N3 N -0.167393890 0.334735930 0.149982510 H1 H 0.114860390 0.423607240 0.093168150 H2 H 0.532745650 0.524273650 0.201579540 H3 H 0.055788190 0.395142070 0.011582120 H4 H 0.006552190 0.357246840 -0.062594060 H5 H 0.196581450 0.117774200 0.056824650 H6 H 0.328040630 0.481558420 0.148253160 H7 H 0.251287050 0.158012370 0.138375600 H8 H -0.048652330 0.412483280 0.116567530 H9 H 0.475028040 0.206160720 0.196617120 H10 H 0.089769620 0.135512660 0.164198330 H11 H -0.195328040 0.390768440 0.140338710 H12 H -0.235503340 0.181060770 0.194854380 H13 H 0.057690460 0.132374450 -0.099877780 H14 H 0.821844130 0.374946330 0.283796550 H15 H -0.009304040 0.272455840 -0.117910370 H16 H 0.736549790 0.509216250 0.256569830 H17 H -0.295491580 0.319973420 0.169762420 O1 O 0.689220280 0.244890160 0.252607990 O2 O -0.058943830 0.107700690 0.189675860 O3 O 0.148480200 0.073244580 -0.018872010 #END data_TH1_02514 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,-z 5 -x,-y,-z 6 +x,-y,+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,+z _cell_length_a 16.0051 _cell_length_b 28.6637 _cell_length_c 18.0787 _cell_angle_alpha 90.0 _cell_angle_beta 120.9313 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.156005960 0.292538020 0.205987120 C2 C 0.366276700 0.383920950 0.064151020 C3 C 0.294264210 0.357292380 0.456975750 C4 C 0.152675160 0.338913470 0.081549500 C5 C 0.206374290 0.360773500 0.049252610 C6 C 0.185299160 0.397872820 0.520470340 C7 C 0.299557030 0.316338840 0.342690640 C8 C 0.346776200 0.378983710 0.544057270 C9 C 0.308870410 0.360983140 0.097546250 C10 C 0.191825130 0.357098620 0.407286910 C11 C 0.209032500 0.403898110 -0.063626790 C12 C 0.357226310 0.339041300 0.178712820 C13 C 0.199251090 0.243432500 0.225427970 C14 C 0.142790630 0.336422880 0.324794690 C15 C 0.345402140 0.292439870 0.296527620 C16 C 0.304935760 0.317690360 0.210338850 C17 C 0.198852630 0.159665050 0.223172040 C18 C 0.202030950 0.317728880 0.161182710 C19 C 0.147565810 0.202283620 0.199703420 C20 C 0.196655800 0.316379930 0.293459490 C21 C 0.356193280 0.114369600 0.297273590 C22 C 0.347291250 0.336533140 0.423192620 C23 C 0.352088710 0.201722760 0.297462560 C24 C 0.302154780 0.243351680 0.274620240 C25 C 0.301318840 0.159096610 0.272141560 C26 C 0.196760230 0.075780390 0.220118860 C27 C 0.283558420 0.399246440 0.571525180 C28 C 0.307614230 0.405355690 -0.020506230 C29 C 0.295175010 0.072788990 0.267093360 N1 N 0.139837890 0.377556240 0.440703160 N2 N 0.158988210 0.382404300 -0.030593290 N3 N 0.149085710 0.117661590 0.198353480 H1 H 0.076611810 0.292581130 0.168034480 H2 H 0.066545040 0.377377070 0.405038560 H3 H 0.073591850 0.338949580 0.043768010 H4 H 0.085645730 0.382214250 -0.065036120 H5 H 0.436165870 0.339816490 0.214297270 H6 H 0.063709090 0.336457660 0.286967830 H7 H 0.424676140 0.292400240 0.334425600 H8 H 0.068483230 0.202338750 0.161905000 H9 H 0.426057320 0.337257440 0.463046290 H10 H 0.430938590 0.200100050 0.335122200 H11 H 0.075768830 0.118150580 0.163317530 H12 H 0.330756380 0.039124430 0.283285720 H13 H 0.345100430 0.422636770 -0.048369140 H14 H 0.317360140 0.415582690 0.634332400 H15 H 0.164234640 0.419615830 -0.126572850 H16 H 0.137159600 0.412735850 0.539771590 H17 H 0.150234370 0.045282320 0.197134730 O1 O 0.436046330 0.379519170 0.588363820 O2 O 0.445524560 0.113140830 0.339970840 O3 O 0.455675530 0.384492940 0.105289530 #END data_TH1_02515 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 -x,-y,-z 4 +x,-y,1/2+z _cell_length_a 11.99 _cell_length_b 11.3321 _cell_length_c 26.0865 _cell_angle_alpha 90.0 _cell_angle_beta 124.2141 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.226982960 0.742521930 0.671674590 C2 C 0.110348600 0.270590060 0.715224040 C3 C -0.176597890 0.860760230 0.533054020 C4 C 0.254936400 0.582486130 0.748976500 C5 C 0.224332980 0.467153260 0.757683050 C6 C -0.274103130 1.075431560 0.544577070 C7 C 0.004981450 0.719319980 0.574084920 C8 C -0.316744490 0.895954880 0.483484770 C9 C 0.143289730 0.392388280 0.706614310 C10 C -0.094315990 0.933706350 0.584796920 C11 C 0.245684340 0.314293780 0.826634080 C12 C 0.093026940 0.434313400 0.646577970 C13 C 0.287184350 0.719547810 0.634259890 C14 C 0.038437640 0.899456750 0.631521260 C15 C 0.076948840 0.606088480 0.576508400 C16 C 0.122787020 0.546853670 0.637991990 C17 C 0.448673310 0.733839000 0.607672300 C18 C 0.204298880 0.621031670 0.689675510 C19 C 0.407353150 0.763661990 0.647063430 C20 C 0.086556490 0.793399200 0.625805120 C21 C 0.411026520 0.628055810 0.514154300 C22 C -0.124561160 0.752894250 0.528525040 C23 C 0.246212610 0.616406080 0.544151740 C24 C 0.205719940 0.645424760 0.582544900 C25 C 0.368495510 0.660110630 0.556021920 C26 C 0.611717030 0.749389420 0.581890540 C27 C -0.358420810 1.009460250 0.493675630 C28 C 0.168423330 0.237982770 0.779564750 C29 C 0.539413190 0.678986890 0.531499610 N1 N -0.145805860 1.039805060 0.589127150 N2 N 0.273626190 0.425660240 0.816708770 N3 N 0.568955570 0.776726390 0.619234070 H1 H 0.289871530 0.799715910 0.711567770 H2 H -0.086753230 1.091862980 0.626190150 H3 H 0.317570860 0.639485690 0.788700160 H4 H 0.331588280 0.479309870 0.853182350 H5 H 0.030930130 0.374601630 0.608239410 H6 H 0.101115910 0.956397630 0.671266250 H7 H 0.014146450 0.548983830 0.536675380 H8 H 0.469966830 0.820635700 0.686801510 H9 H -0.190444120 0.698747080 0.488122630 H10 H 0.186789340 0.559875950 0.504023810 H11 H 0.626165530 0.829467960 0.656217000 H12 H 0.575952140 0.658995800 0.502855350 H13 H 0.148129100 0.150437910 0.788920650 H14 H -0.459384080 1.040070080 0.459244410 H15 H 0.289698040 0.291646300 0.874717100 H16 H -0.303269360 1.159961620 0.552941210 H17 H 0.707290450 0.788019990 0.595502930 O1 O -0.390074520 0.833567990 0.438022290 O2 O 0.342515950 0.563929920 0.468879080 O3 O 0.039830470 0.204074170 0.671292680 #END data_TH1_02516 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 11.2264 _cell_length_b 12.3579 _cell_length_c 26.6582 _cell_angle_alpha 90.0 _cell_angle_beta 121.8306 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.979861740 0.187862260 0.743425120 C2 C 1.359409040 -0.107780460 0.928239990 C3 C 0.707804830 0.269656430 0.806583340 C4 C 1.234164190 0.129971870 0.820876470 C5 C 1.323033450 0.056412690 0.865589300 C6 C 0.647805780 0.484280130 0.817219550 C7 C 0.827506020 0.140467080 0.780363640 C8 C 0.613118860 0.291905590 0.828650930 C9 C 1.266735140 -0.029698470 0.881163240 C10 C 0.766274950 0.354606350 0.791300810 C11 C 1.556142710 -0.002166640 0.938449040 C12 C 1.120206510 -0.041488420 0.851466330 C13 C 0.889663330 0.111999780 0.691680470 C14 C 0.855916020 0.332566670 0.770412800 C15 C 0.873164890 0.029390430 0.771384260 C16 C 1.033309160 0.030230100 0.807817160 C17 C 0.777470480 0.044646120 0.592409450 C18 C 1.091203180 0.116350610 0.792601540 C19 C 0.863523970 0.121973680 0.635283420 C20 C 0.885519240 0.226525900 0.765165850 C21 C 0.628154610 -0.123538540 0.562086370 C22 C 0.740031640 0.162131190 0.800740580 C23 C 0.747697220 -0.049523720 0.664937150 C24 C 0.831655300 0.025875880 0.706838800 C25 C 0.719056700 -0.041507190 0.606925730 C26 C 0.666049780 -0.021373390 0.492745680 C27 C 0.588155000 0.406419200 0.832660690 C28 C 1.508833550 -0.086633820 0.955539470 C29 C 0.606661540 -0.106095090 0.503791400 N1 N 0.734372190 0.460340240 0.797099470 N2 N 1.467272600 0.067824760 0.894901040 N3 N 0.749089600 0.052333040 0.535282780 H1 H 1.024588910 0.254295830 0.731706770 H2 H 0.776324200 0.520998310 0.786138020 H3 H 1.278672230 0.196157830 0.809191690 H4 H 1.507326980 0.129501670 0.883688070 H5 H 1.080163550 -0.108599210 0.864489520 H6 H 0.900492130 0.398713510 0.758735290 H7 H 0.828505870 -0.036937740 0.783088410 H8 H 0.908084320 0.188160350 0.623624580 H9 H 0.693340100 0.098570500 0.812869550 H10 H 0.701147010 -0.116773630 0.674702830 H11 H 0.790995140 0.114044800 0.524993350 H12 H 0.541444190 -0.163044190 0.469192150 H13 H 1.581816220 -0.140599270 0.990142650 H14 H 0.520122190 0.427958380 0.848433850 H15 H 1.666741070 0.014816690 0.958206270 H16 H 0.630491700 0.569755330 0.819898920 H17 H 0.651283660 -0.007099190 0.449725870 O1 O 0.561128920 0.218961210 0.842218020 O2 O 0.576209350 -0.199222200 0.573869150 O3 O 1.312351090 -0.183360110 0.942469190 #END data_TH1_02517 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,+y,1/2-z 4 1/2-x,1/2-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,-y,1/2+z 8 1/2+x,1/2+y,1/2-z _cell_length_a 19.7197 _cell_length_b 14.6869 _cell_length_c 21.609 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.691782000 0.872462840 0.421025360 C2 C 0.801845690 0.877259440 0.172168550 C3 C 0.605719510 0.602454210 0.423575570 C4 C 0.793501240 0.901380220 0.347800120 C5 C 0.818407590 0.901700480 0.286636470 C6 C 0.633571340 0.480743570 0.519238800 C7 C 0.621383720 0.750713110 0.377361480 C8 C 0.574282970 0.510476000 0.421465450 C9 C 0.776147750 0.877169800 0.236864180 C10 C 0.648642240 0.628049080 0.472622360 C11 C 0.910554350 0.927134730 0.215813280 C12 C 0.708528130 0.852237260 0.248945490 C13 C 0.629550380 0.933866840 0.415470620 C14 C 0.678169780 0.715455180 0.474155210 C15 C 0.612634920 0.826827740 0.329845280 C16 C 0.684133150 0.851881800 0.308611430 C17 C 0.554333660 1.056511840 0.441732170 C18 C 0.727105070 0.876669270 0.358175360 C19 C 0.614095480 1.006559850 0.453167090 C20 C 0.664392730 0.775555390 0.426885490 C21 C 0.447893970 1.084746810 0.380055620 C22 C 0.592606870 0.665375650 0.375943750 C23 C 0.528218410 0.957946550 0.354845480 C24 C 0.586523040 0.909112360 0.365938780 C25 C 0.511050890 1.032577660 0.392561980 C26 C 0.479711260 1.179725770 0.468853480 C27 C 0.591879010 0.451851790 0.473462340 C28 C 0.872626430 0.904303610 0.165914400 C29 C 0.435938480 1.160314380 0.422389210 N1 N 0.661454190 0.565980490 0.519430050 N2 N 0.884933830 0.926184420 0.274606140 N3 N 0.537304230 1.129983670 0.478775590 H1 H 0.724961170 0.891588860 0.459247840 H2 H 0.692181060 0.584439290 0.554479810 H3 H 0.826533640 0.920423740 0.385886150 H4 H 0.915082900 0.943707020 0.310290010 H5 H 0.677301110 0.833704230 0.209629720 H6 H 0.711222070 0.734535960 0.512218320 H7 H 0.579507750 0.807723620 0.291680880 H8 H 0.647153070 1.025589100 0.491238210 H9 H 0.559349110 0.643589780 0.338847970 H10 H 0.493842020 0.941258250 0.317379690 H11 H 0.568347680 1.146988120 0.513932770 H12 H 0.390785060 1.200954510 0.415736620 H13 H 0.894368140 0.905724050 0.119974060 H14 H 0.570615690 0.383992100 0.474626450 H15 H 0.963208220 0.947409250 0.212077160 H16 H 0.647217190 0.438170390 0.558230210 H17 H 0.471682110 1.235581250 0.500756050 O1 O 0.536737150 0.486864040 0.379095060 O2 O 0.409488790 1.064935490 0.337427890 O3 O 0.765805730 0.856063020 0.128151220 #END data_TH1_02518 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,+y,1/2-z 4 1/2-x,1/2-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,-y,1/2+z 8 1/2+x,1/2+y,1/2-z _cell_length_a 19.0834 _cell_length_b 13.487 _cell_length_c 27.1903 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.959679800 0.143224640 0.479718660 C2 C 1.192866570 0.379482170 0.550253520 C3 C 0.925620000 0.282332120 0.338869730 C4 C 1.084711760 0.151481430 0.516534380 C5 C 1.140279890 0.211445830 0.533369530 C6 C 0.916479120 0.171081170 0.252707960 C7 C 0.941383780 0.288424560 0.426958560 C8 C 0.913805190 0.335216240 0.291603660 C9 C 1.134616930 0.315485770 0.532592210 C10 C 0.932096170 0.178421420 0.340398150 C11 C 1.256145890 0.224958580 0.567502120 C12 C 1.072620160 0.359039960 0.514745000 C13 C 0.898465780 0.181185230 0.510641590 C14 C 0.943281010 0.129045730 0.385427600 C15 C 0.947899940 0.335350940 0.477888850 C16 C 1.018333170 0.300632060 0.498297260 C17 C 0.798588860 0.170696410 0.564112800 C18 C 1.024694750 0.196240280 0.499280720 C19 C 0.852574850 0.123797910 0.537423260 C20 C 0.947791230 0.184040460 0.427981460 C21 C 0.734880480 0.324861930 0.591451920 C22 C 0.930465560 0.336489430 0.382975780 C23 C 0.839312480 0.331214310 0.535738420 C24 C 0.892032670 0.285568940 0.509664940 C25 C 0.791602080 0.274577700 0.563452610 C26 C 0.698667830 0.158474290 0.617667490 C27 C 0.909797500 0.270730770 0.248682610 C28 C 1.254080790 0.325340390 0.567751590 C29 C 0.689040020 0.257953730 0.618593480 N1 N 0.927307120 0.125324480 0.296932800 N2 N 1.201361150 0.168795800 0.550942610 N3 N 0.751555030 0.115151880 0.591415440 H1 H 0.964619340 0.062686180 0.480483650 H2 H 0.931955330 0.050979310 0.298112380 H3 H 1.089611080 0.071256360 0.517288550 H4 H 1.205300960 0.094338190 0.551462660 H5 H 1.069901810 0.439321740 0.514624640 H6 H 0.948204530 0.048824560 0.386207330 H7 H 0.942970430 0.415767780 0.477121430 H8 H 0.857506750 0.043576750 0.538174780 H9 H 0.925256280 0.416376560 0.380558840 H10 H 0.832519170 0.411010150 0.535983850 H11 H 0.756651890 0.040832330 0.591834870 H12 H 0.646693520 0.289996810 0.639718830 H13 H 1.298291270 0.367705540 0.581087290 H14 H 0.901269500 0.304730960 0.213158300 H15 H 1.301152260 0.183450690 0.580359840 H16 H 0.913649150 0.121986200 0.221243170 H17 H 0.665155050 0.107602780 0.637593360 O1 O 0.908040110 0.425764320 0.289504300 O2 O 0.727901940 0.415337490 0.591331990 O3 O 1.188948440 0.470322880 0.549859100 #END data_TH1_02519 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 1/2-x,1/2+y,-z 4 -x,-y,+z _cell_length_a 30.5001 _cell_length_b 11.5648 _cell_length_c 8.2557 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.389420740 0.714396690 0.457529840 C2 C 0.317742930 1.175995860 0.529914240 C3 C 0.506672060 0.793646350 0.187218150 C4 C 0.357885180 0.874289260 0.643739620 C5 C 0.340594810 0.986999490 0.656426160 C6 C 0.588498520 0.711491490 0.284043580 C7 C 0.428552930 0.806027700 0.231978590 C8 C 0.545699990 0.824347750 0.088201830 C9 C 0.335937590 1.057005050 0.518031060 C10 C 0.510667310 0.724666050 0.326899260 C11 C 0.311059740 1.139511480 0.821678450 C12 C 0.348795960 1.012973670 0.366393330 C13 C 0.359389470 0.660481780 0.330146070 C14 C 0.473434280 0.696072790 0.419870700 C15 C 0.381153960 0.842047540 0.199881360 C16 C 0.365679510 0.902991070 0.353782000 C17 C 0.311393210 0.518430580 0.213653960 C18 C 0.370180330 0.833583910 0.493714160 C19 C 0.338043950 0.555954630 0.342930540 C20 C 0.433018980 0.736679090 0.371981850 C21 C 0.278610030 0.547948720 -0.063556780 C22 C 0.464928850 0.833843880 0.141381470 C23 C 0.328855490 0.693031780 0.064070000 C24 C 0.354882180 0.729791100 0.190120740 C25 C 0.306624650 0.586620470 0.073543720 C26 C 0.263410470 0.375027440 0.099286700 C27 C 0.586927870 0.777398000 0.148549820 C28 C 0.305721580 1.211235840 0.693490760 C29 C 0.257429470 0.436381070 -0.038701690 N1 N 0.551790070 0.685237590 0.371708260 N2 N 0.327922440 1.030575530 0.805495550 N3 N 0.289479370 0.413744910 0.222626790 H1 H 0.392887990 0.660888200 0.565536360 H2 H 0.554572550 0.635890930 0.471696230 H3 H 0.361345620 0.820963390 0.751292320 H4 H 0.331286210 0.980336540 0.904361360 H5 H 0.344797280 1.069025030 0.262194870 H6 H 0.476872190 0.642777040 0.527462700 H7 H 0.377695160 0.895478970 0.092040520 H8 H 0.341506920 0.502673410 0.450525550 H9 H 0.462954160 0.886755080 0.033243660 H10 H 0.324509320 0.743495220 -0.045409210 H11 H 0.292938930 0.365092220 0.322993010 H12 H 0.236597060 0.403405750 -0.134125020 H13 H 0.292288070 1.296957950 0.710230310 H14 H 0.616556290 0.796661420 0.081818410 H15 H 0.302314120 1.164161190 0.944064380 H16 H 0.618815770 0.675860750 0.330715510 H17 H 0.247951360 0.292001820 0.119926120 O1 O 0.542896660 0.884408670 -0.033949860 O2 O 0.274043330 0.606140890 -0.186752740 O3 O 0.313436980 1.238384840 0.410684120 #END data_TH1_02520 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,1/2+y,1/2-z 4 1/2-x,-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,1/2-y,1/2+z 8 1/2+x,+y,1/2-z _cell_length_a 22.2332 _cell_length_b 31.7122 _cell_length_c 11.0766 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.977626220 0.129140060 0.264723410 C2 C 1.190712320 0.215303880 0.090527660 C3 C 0.955414490 0.191606500 0.607801080 C4 C 1.031548860 0.170351610 0.094326820 C5 C 1.084191370 0.191040930 0.055205420 C6 C 0.845377460 0.226279420 0.676320560 C7 C 1.015036090 0.154220740 0.460246820 C8 C 0.951004000 0.212673350 0.727411020 C9 C 1.134947060 0.193570340 0.130803140 C10 C 0.905355860 0.189086110 0.530351660 C11 C 1.137126650 0.229495620 -0.098836110 C12 C 1.132487010 0.175140950 0.246267860 C13 C 1.001900780 0.085800810 0.300094490 C14 C 0.910049400 0.169029030 0.417136220 C15 C 1.070825460 0.133381800 0.406194380 C16 C 1.081145510 0.154937100 0.284603860 C17 C 1.006796970 0.010174220 0.305084560 C18 C 1.030490630 0.152619240 0.207789390 C19 C 0.978970830 0.047473690 0.264085290 C20 C 0.964418980 0.151904920 0.383332670 C21 C 1.086970700 -0.027116850 0.425465430 C22 C 1.010370860 0.173807180 0.570716130 C23 C 1.079642050 0.051643590 0.416882070 C24 C 1.052539910 0.088080620 0.376960980 C25 C 1.057251230 0.012003870 0.381652960 C26 C 1.010859490 -0.065596820 0.308837340 C27 C 0.891737320 0.229784790 0.755011230 C28 C 1.187449520 0.233046590 -0.030675240 C29 C 1.059466800 -0.066047030 0.382534620 N1 N 0.851332780 0.206632940 0.567092590 N2 N 1.086740370 0.209215730 -0.058364700 N3 N 0.984858210 -0.028880430 0.270575430 H1 H 0.938556630 0.127363700 0.205421250 H2 H 0.815572340 0.204792540 0.511532330 H3 H 0.992621930 0.168576160 0.035287520 H4 H 1.050369580 0.207370170 -0.112303700 H5 H 1.172305440 0.177635490 0.302289990 H6 H 0.871145160 0.167252210 0.358036860 H7 H 1.109834460 0.135158550 0.465410150 H8 H 0.940051460 0.045715340 0.205021700 H9 H 1.048057190 0.176272050 0.632404600 H10 H 1.118536980 0.051981600 0.475885570 H11 H 0.948751660 -0.030115310 0.215784910 H12 H 1.079015440 -0.095622670 0.411252710 H13 H 1.226602330 0.249288860 -0.065254030 H14 H 0.885601760 0.245519210 0.840761860 H15 H 1.133865250 0.242465220 -0.189064980 H16 H 0.801035020 0.238790500 0.695242900 H17 H 0.989815490 -0.094191370 0.276024530 O1 O 0.994135980 0.215205270 0.796206640 O2 O 1.130991030 -0.026183510 0.492295700 O3 O 1.235426460 0.217856740 0.155118600 #END data_TH1_02521 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,1/2+y,1/2-z 4 1/2-x,-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,1/2-y,1/2+z 8 1/2+x,+y,1/2-z _cell_length_a 22.7379 _cell_length_b 30.877 _cell_length_c 11.0242 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.704920520 0.124954050 0.666337070 C2 C 0.632611750 0.297445460 0.811589230 C3 C 0.538595400 0.074642770 0.541522940 C4 C 0.720547500 0.207964340 0.656457410 C5 C 0.701629930 0.249360840 0.693779020 C6 C 0.527555710 0.035330440 0.315043640 C7 C 0.599611130 0.110158870 0.690756830 C8 C 0.479915630 0.058020020 0.504390280 C9 C 0.652962110 0.253959010 0.771615760 C10 C 0.587706130 0.070741570 0.464576970 C11 C 0.713393940 0.326744800 0.688907720 C12 C 0.623328560 0.216613050 0.811833190 C13 C 0.713726980 0.102033630 0.787790490 C14 C 0.643145120 0.086615180 0.500728780 C15 C 0.614838060 0.132572660 0.810234110 C16 C 0.641728440 0.176184230 0.775497100 C17 C 0.764036820 0.059913360 0.938668770 C18 C 0.690669180 0.172019170 0.697316920 C19 C 0.762946890 0.079258970 0.822834880 C20 C 0.648574520 0.106032290 0.612622020 C21 C 0.716253560 0.043516620 1.139811570 C22 C 0.545536340 0.094645360 0.655322620 C23 C 0.665942370 0.087258120 0.979046550 C24 C 0.664799370 0.106159170 0.866022960 C25 C 0.715609700 0.063776890 1.017450240 C26 C 0.815217780 0.017658160 1.088463640 C27 C 0.478604330 0.038045980 0.384634910 C28 C 0.666965670 0.333419970 0.763573830 C29 C 0.770168100 0.020139050 1.168542700 N1 N 0.580739450 0.051042820 0.352638100 N2 N 0.730696580 0.286172410 0.654326410 N3 N 0.812851670 0.036782020 0.976705070 H1 H 0.742681050 0.121760590 0.606011530 H2 H 0.615939190 0.048285450 0.297727320 H3 H 0.758156620 0.204768980 0.596366360 H4 H 0.765506570 0.282806370 0.598630560 H5 H 0.586026520 0.221247130 0.871673770 H6 H 0.680769760 0.083441530 0.440669900 H7 H 0.577131740 0.135761700 0.870460570 H8 H 0.800550270 0.076081770 0.762720980 H9 H 0.506880030 0.097145930 0.712442830 H10 H 0.629383930 0.089632630 1.041806140 H11 H 0.847452860 0.034058540 0.920186150 H12 H 0.773371710 0.004652800 1.256292040 H13 H 0.654359360 0.365923880 0.789284320 H14 H 0.437155840 0.025308250 0.352326730 H15 H 0.739438630 0.353060180 0.652357080 H16 H 0.527435980 0.020608290 0.225860250 H17 H 0.855605670 0.000440380 1.108194040 O1 O 0.436563130 0.061123150 0.570169460 O2 O 0.674465130 0.046505220 1.209803260 O3 O 0.590264930 0.302131140 0.879389200 #END data_TH1_02522 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 10.8736 _cell_length_b 20.2211 _cell_length_c 19.4743 _cell_angle_alpha 90.0 _cell_angle_beta 128.1166 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.251870570 0.251291030 0.264357540 C2 C 0.257491470 0.211794720 0.561248630 C3 C 0.640008160 0.386103930 0.378090200 C4 C 0.253089600 0.171065640 0.368446440 C5 C 0.254497170 0.163482300 0.440902790 C6 C 0.879755740 0.363350950 0.366706030 C7 C 0.396171780 0.351674040 0.345350820 C8 C 0.770172730 0.434677350 0.418798840 C9 C 0.256010730 0.219177690 0.484768530 C10 C 0.637008300 0.329760020 0.334641210 C11 C 0.255814920 0.092071640 0.540107840 C12 C 0.256117600 0.282714660 0.455324510 C13 C 0.109717520 0.295878610 0.204851720 C14 C 0.512981680 0.284030520 0.296263020 C15 C 0.254670850 0.355035250 0.344305760 C16 C 0.254751580 0.290210620 0.384620920 C17 C -0.133944220 0.331346360 0.071963760 C18 C 0.253227640 0.233867310 0.341149380 C19 C -0.010816030 0.285108060 0.117796700 C20 C 0.394572590 0.295295280 0.301904680 C21 C -0.263132040 0.436793400 0.066744700 C22 C 0.517314710 0.396254950 0.382766670 C23 C -0.009116780 0.397331250 0.203409900 C24 C 0.111159030 0.352257170 0.248246000 C25 C -0.133929840 0.387692350 0.114400900 C26 C -0.377957790 0.365943850 -0.061830280 C27 C 0.889713540 0.418481070 0.409395240 C28 C 0.257303240 0.143515840 0.585155900 C29 C -0.385055470 0.421104450 -0.024945970 N1 N 0.757918270 0.319901700 0.330147850 N2 N 0.254433270 0.101017850 0.470040860 N3 N -0.256921530 0.321994990 -0.015636460 H1 H 0.250704020 0.207801750 0.230846250 H2 H 0.755532950 0.279553020 0.299025870 H3 H 0.251932280 0.127760280 0.335049670 H4 H 0.253358020 0.061235870 0.438558920 H5 H 0.257317200 0.324579550 0.490500710 H6 H 0.511770760 0.240704850 0.262876820 H7 H 0.255848390 0.398458540 0.377771020 H8 H -0.011937140 0.241786610 0.084434960 H9 H 0.523055020 0.440105640 0.416664560 H10 H -0.012547140 0.441198350 0.234186710 H11 H -0.256691630 0.281643480 -0.045871040 H12 H -0.482382890 0.454934110 -0.063237720 H13 H 0.258380710 0.134822560 0.640324330 H14 H 0.987618820 0.451902880 0.437630950 H15 H 0.255629980 0.041020520 0.556889380 H16 H 0.967410360 0.350501760 0.359060820 H17 H -0.467415070 0.353466280 -0.129831170 O1 O 0.774927000 0.484093140 0.456985800 O2 O -0.265227300 0.486239800 0.102574270 O3 O 0.258872780 0.259737410 0.600382220 #END data_TH1_02523 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 3/4-y,1/4+x,1/4+z 3 -x,1/2-y,+z 4 1/4+y,1/4-x,1/4+z 5 1/2+x,1/2+y,1/2+z 6 1/4-y,3/4+x,3/4+z 7 1/2-x,-y,1/2+z 8 3/4+y,3/4-x,3/4+z 9 -x,-y,-z 10 1/4+y,3/4-x,3/4-z 11 +x,1/2+y,-z 12 3/4-y,3/4+x,3/4-z 13 1/2-x,1/2-y,1/2-z 14 3/4+y,1/4-x,1/4-z 15 1/2+x,+y,1/2-z 16 1/4-y,1/4+x,1/4-z _cell_length_a 15.0677 _cell_length_b 15.0677 _cell_length_c 51.8378 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C -0.155034590 0.322705710 0.554375640 C2 C -0.370478400 0.622582600 0.585951240 C3 C -0.080171140 0.409024720 0.478072560 C4 C -0.191225360 0.443912810 0.588202800 C5 C -0.245014920 0.516600360 0.595202850 C6 C 0.096428960 0.408244460 0.462055300 C7 C -0.189007600 0.380452740 0.511258370 C8 C -0.059182190 0.439667050 0.451495520 C9 C -0.313325630 0.546009180 0.578774370 C10 C -0.012764540 0.380150450 0.494891880 C11 C -0.282437850 0.630899580 0.625701820 C12 C -0.327303410 0.501833720 0.555203990 C13 C -0.224231020 0.250871400 0.549090400 C14 C -0.033431700 0.351220500 0.520052290 C15 C -0.280850020 0.375764240 0.523665590 C16 C -0.274867870 0.430881390 0.548339720 C17 C -0.293008960 0.107474730 0.552091460 C18 C -0.206497370 0.402014690 0.565015360 C19 C -0.223835000 0.165961230 0.558914770 C20 C -0.120684830 0.351617950 0.527954930 C21 C -0.434796010 0.074214450 0.528164100 C22 C -0.168712520 0.408662290 0.486707730 C23 C -0.360074900 0.222479880 0.525768330 C24 C -0.292612330 0.279652370 0.532405830 C25 C -0.361502720 0.135299280 0.535495380 C26 C -0.360749410 -0.036603770 0.555366990 C27 C 0.034830780 0.436810510 0.444933340 C28 C -0.349180870 0.662493790 0.610802760 C29 C -0.428549640 -0.014062840 0.539512390 N1 N 0.074308590 0.380584960 0.486339850 N2 N -0.231402930 0.560217710 0.618383370 N3 N -0.294584690 0.021638460 0.561631900 H1 H -0.102290690 0.300466580 0.567248670 H2 H 0.122433660 0.359895540 0.498406740 H3 H -0.138679520 0.421741220 0.601019270 H4 H -0.182484030 0.539065520 0.630107920 H5 H -0.380412810 0.526094530 0.542987320 H6 H 0.019083320 0.329063100 0.532881520 H7 H -0.333509630 0.397974610 0.510811180 H8 H -0.171284950 0.143828500 0.571735440 H9 H -0.219058270 0.431283920 0.473295140 H10 H -0.413755620 0.241862000 0.513037210 H11 H -0.245507550 0.001869820 0.573503670 H12 H -0.479910290 -0.061651000 0.534918960 H13 H -0.388381210 0.718545860 0.617129720 H14 H 0.054435020 0.458283010 0.425857540 H15 H -0.265648210 0.659670800 0.644218610 H16 H 0.166561970 0.405652700 0.457529030 H17 H -0.354993050 -0.101849640 0.563978130 O1 O -0.117005500 0.465112400 0.436544990 O2 O -0.495099750 0.097210100 0.513714640 O3 O -0.430353450 0.649242220 0.571888190 #END data_TH1_02524 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 -x,-y,-z 4 +x,-y,1/2+z _cell_length_a 26.5585 _cell_length_b 10.6109 _cell_length_c 25.2687 _cell_angle_alpha 90.0 _cell_angle_beta 155.9278 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.050493990 0.241874310 0.206646370 C2 C 0.343673770 0.071796410 0.309731630 C3 C -0.271735970 0.376995340 -0.185293810 C4 C 0.179133880 0.065942930 0.285307700 C5 C 0.249871580 0.028035280 0.309137900 C6 C -0.508673360 0.301959860 -0.383365670 C7 C -0.051327900 0.367243960 0.040063820 C8 C -0.378616620 0.427343810 -0.318136100 C9 C 0.269238020 0.110718350 0.284965630 C10 C -0.289003930 0.293276080 -0.159298760 C11 C 0.370412020 -0.130808250 0.380787040 C12 C 0.216952580 0.232048990 0.236560720 C13 C 0.115894060 0.363199290 0.285935550 C14 C -0.186980050 0.246134310 -0.032954760 C15 C 0.084903830 0.396484220 0.161144390 C16 C 0.147882350 0.269206940 0.213239830 C17 C 0.213971710 0.509712610 0.439031790 C18 C 0.129147980 0.185256490 0.237940120 C19 C 0.154750860 0.393184030 0.373561210 C20 C -0.069950950 0.283235030 0.064859230 C21 C 0.295534520 0.717411230 0.483813680 C22 C -0.151014300 0.413163530 -0.083308380 C23 C 0.192444070 0.560938640 0.325257800 C24 C 0.134621960 0.447250960 0.261263370 C25 C 0.233194070 0.594261070 0.415357800 C26 C 0.311857080 0.655061540 0.592730400 C27 C -0.498482730 0.382675150 -0.414880230 C28 C 0.392541680 -0.055975300 0.359648840 C29 C 0.333182520 0.740554810 0.574457100 N1 N -0.407915700 0.257849480 -0.259861050 N2 N 0.301416750 -0.091318280 0.356743290 N3 N 0.254162440 0.542767030 0.527742590 H1 H 0.036064960 0.177060160 0.225715050 H2 H -0.420056690 0.197938000 -0.241040830 H3 H 0.164735670 0.001411350 0.304284380 H4 H 0.287435020 -0.150327560 0.373962020 H5 H 0.233555040 0.293448510 0.218953570 H6 H -0.201308010 0.181572250 -0.013915530 H7 H 0.099303080 0.461196310 0.142094850 H8 H 0.140356780 0.328606540 0.392526250 H9 H -0.140829390 0.477738300 -0.106488510 H10 H 0.208616300 0.628082480 0.309197500 H11 H 0.240310790 0.482127070 0.544530510 H12 H 0.379051670 0.828589320 0.627346750 H13 H 0.447500560 -0.089959590 0.379629400 H14 H -0.579974860 0.415886760 -0.513503100 H15 H 0.405948000 -0.225966180 0.417841970 H16 H -0.596914990 0.267751650 -0.453900510 H17 H 0.339151950 0.670591670 0.659643330 O1 O -0.365473280 0.500396700 -0.342765290 O2 O 0.313117710 0.792424000 0.464483350 O3 O 0.361580690 0.142495180 0.289240090 #END data_TH1_02525 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 +z,+x,+y 3 +y,+z,+x 4 -x,-y,-z 5 -z,-x,-y 6 -y,-z,-x _cell_length_a 16.1101 _cell_length_b 16.1101 _cell_length_c 16.1101 _cell_angle_alpha 96.1221 _cell_angle_beta 96.1221 _cell_angle_gamma 96.1221 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.560735800 0.174080500 0.304872600 C2 C 0.884041410 0.255988210 0.187237770 C3 C 0.630901570 0.009848010 0.488357040 C4 C 0.676083190 0.286807980 0.272650890 C5 C 0.754922530 0.304195540 0.243670810 C6 C 0.588494100 0.033773240 0.651781690 C7 C 0.627482320 0.053590550 0.349338900 C8 C 0.657128300 -0.049207410 0.548310340 C9 C 0.800841000 0.238421450 0.217919480 C10 C 0.585645130 0.076510290 0.513060340 C11 C 0.864693190 0.405240170 0.212338550 C12 C 0.766984460 0.154840960 0.221476650 C13 C 0.512930930 0.113398720 0.231846540 C14 C 0.561086080 0.132124870 0.455679240 C15 C 0.644355860 0.051373010 0.257645860 C16 C 0.690048550 0.137752320 0.249746790 C17 C 0.398567260 0.057886920 0.125747470 C18 C 0.644578710 0.204389010 0.275415680 C19 C 0.433983430 0.119472270 0.192532160 C20 C 0.582050740 0.120275980 0.374953260 C21 C 0.406401290 -0.074154190 0.029192910 C22 C 0.651396640 -0.000630500 0.405428010 C23 C 0.523662620 -0.013337540 0.140955750 C24 C 0.558326300 0.046710350 0.206152230 C25 C 0.443105190 -0.008841770 0.099542620 C26 C 0.283288060 0.003384060 0.019932550 C27 C 0.632068650 -0.031540610 0.632084160 C28 C 0.912022540 0.344973680 0.186674270 C29 C 0.322730860 -0.062335290 -0.008335360 N1 N 0.565569010 0.086665220 0.594713910 N2 N 0.788410130 0.386385160 0.240118660 N3 N 0.319298840 0.062142880 0.084879970 H1 H 0.525684590 0.225519310 0.324673470 H2 H 0.533182360 0.134405820 0.612253940 H3 H 0.641150090 0.338026240 0.292382430 H4 H 0.755448110 0.433349910 0.258580030 H5 H 0.803888690 0.105636780 0.201218040 H6 H 0.526171910 0.183370800 0.475374450 H7 H 0.679357500 0.000012590 0.237881240 H8 H 0.399084250 0.170714140 0.212274490 H9 H 0.686272700 -0.052554440 0.388372780 H10 H 0.556317260 -0.065479510 0.119292180 H11 H 0.287542750 0.109943030 0.103735020 H12 H 0.292570340 -0.107796530 -0.059854250 H13 H 0.972133890 0.361906830 0.165030620 H14 H 0.649291980 -0.072277120 0.678644110 H15 H 0.884430580 0.471656070 0.212356140 H16 H 0.569331140 0.047878160 0.713669760 H17 H 0.221135880 0.013200400 -0.007153820 O1 O 0.696635830 -0.107696350 0.527985540 O2 O 0.444220530 -0.132832070 0.005434750 O3 O 0.925052290 0.199516680 0.164534380 #END data_TH1_02526 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,+y,1/2-z 4 1/2-x,1/2-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,-y,1/2+z 8 1/2+x,1/2+y,1/2-z _cell_length_a 19.8447 _cell_length_b 10.8666 _cell_length_c 26.7897 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.678571160 0.828981280 0.161945570 C2 C 0.613576000 1.093336210 0.343737240 C3 C 0.686581720 1.132397750 0.058277490 C4 C 0.704542860 0.875105980 0.254822130 C5 C 0.687175360 0.941066930 0.298282420 C6 C 0.796328740 1.165866670 -0.005231600 C7 C 0.631864970 1.014775140 0.123160410 C8 C 0.685951060 1.239012250 0.023482860 C9 C 0.632368970 1.023279370 0.298132920 C10 C 0.741178820 1.049765000 0.059358590 C11 C 0.708255300 0.988594770 0.384556320 C12 C 0.595016360 1.038876400 0.253932720 C13 C 0.612008930 0.766023430 0.148969640 C14 C 0.741237660 0.948966530 0.092501170 C15 C 0.577046740 0.980391170 0.160686990 C16 C 0.611895540 0.974580090 0.211479770 C17 C 0.538191520 0.599269400 0.127292680 C18 C 0.667048920 0.892298180 0.212135190 C19 C 0.603324640 0.642893290 0.138657370 C20 C 0.687008300 0.932474320 0.123866530 C21 C 0.413891720 0.635218830 0.114545490 C22 C 0.631893260 1.113101840 0.090786430 C23 C 0.493289450 0.805491720 0.137181490 C24 C 0.556823880 0.848233580 0.148278680 C25 C 0.482809630 0.680160020 0.126479420 C26 C 0.465179870 0.430932010 0.105586350 C27 C 0.745464830 1.248663940 -0.008154940 C28 C 0.656196810 1.068988240 0.386928410 C29 C 0.409826720 0.503766020 0.104171380 N1 N 0.794927780 1.068994460 0.027323370 N2 N 0.723850840 0.925930540 0.341831930 N3 N 0.527725870 0.475980380 0.116740250 H1 H 0.721131730 0.765515260 0.162472660 H2 H 0.833939730 1.009752770 0.028159640 H3 H 0.746933860 0.811882830 0.255330550 H4 H 0.763048510 0.867063070 0.341853340 H5 H 0.553128290 1.102845300 0.255036110 H6 H 0.783620290 0.885726000 0.093039360 H7 H 0.534553940 1.043768840 0.160159840 H8 H 0.645729650 0.579702310 0.139182300 H9 H 0.590642920 1.178352870 0.089038920 H10 H 0.449625190 0.865385740 0.136245140 H11 H 0.567425680 0.418265080 0.117342910 H12 H 0.361019970 0.465364840 0.095219040 H13 H 0.645132000 1.117173250 0.421289960 H14 H 0.748063580 1.324348020 -0.034303380 H15 H 0.740460390 0.969308860 0.416250090 H16 H 0.840929910 1.171530290 -0.028425930 H17 H 0.463146590 0.333097500 0.097989620 O1 O 0.638831590 1.312098980 0.021985910 O2 O 0.364964260 0.704291530 0.113631660 O3 O 0.565982270 1.165469090 0.344355470 #END data_TH1_02527 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,-z 5 -x,-y,-z 6 +x,-y,+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,+z _cell_length_a 6.9332 _cell_length_b 52.6504 _cell_length_c 30.552 _cell_angle_alpha 90.0 _cell_angle_beta 103.1161 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.499353820 1.338950250 0.250000210 C2 C 1.043744030 1.290313730 0.398582660 C3 C 0.675378100 1.302515890 0.138728780 C4 C 0.557548440 1.314392970 0.325313890 C5 C 0.694504920 1.302754530 0.360852520 C6 C 0.398323410 1.279908370 0.069168730 C7 C 0.747701210 1.325451900 0.209029420 C8 C 0.746599550 1.290303830 0.101429440 C9 C 0.897929340 1.302527130 0.361284220 C10 C 0.472818340 1.302742480 0.139161130 C11 C 0.759977960 1.279911620 0.430835910 C12 C 0.963108370 1.314092940 0.325694900 C13 C 0.585806840 1.365637760 0.249988920 C14 C 0.406936690 1.314381480 0.174698900 C15 C 0.874562500 1.338787110 0.249999940 C16 C 0.829651380 1.325460130 0.290980390 C17 C 0.586330380 1.411247690 0.249946780 C18 C 0.625769230 1.325556620 0.290957660 C19 C 0.484060260 1.388101500 0.249969030 C20 C 0.543866640 1.325547420 0.209053300 C21 C 0.898743210 1.435730110 0.249923820 C22 C 0.811731400 1.314084080 0.174315280 C23 C 0.889244070 1.388173000 0.249969370 C24 C 0.789667520 1.365564090 0.249988740 C25 C 0.789332860 1.411440020 0.249947320 C26 C 0.583491790 1.456923290 0.249895190 C27 C 0.590821810 1.279025590 0.066711800 C28 C 0.957389180 1.279027750 0.433291860 C29 C 0.778505280 1.458439480 0.249893590 N1 N 0.338982310 1.291342100 0.104094610 N2 N 0.630795070 1.291352150 0.395916610 N3 N 0.488392330 1.434174480 0.249920390 H1 H 0.342066940 1.339017570 0.249999390 H2 H 0.194115370 1.291526930 0.104472140 H3 H 0.400865450 1.314463610 0.325299260 H4 H 0.485171680 1.291536040 0.395537670 H5 H 1.120629110 1.313592680 0.327014470 H6 H 0.250281630 1.314453090 0.174712310 H7 H 1.031609860 1.338718030 0.249999130 H8 H 0.327387790 1.388161880 0.249965200 H9 H 0.966608760 1.313587520 0.172991280 H10 H 1.045474230 1.388966340 0.249965670 H11 H 0.343137730 1.433992070 0.249919550 H12 H 0.849515590 1.476728310 0.249869100 H13 H 1.055799940 1.269832610 0.461360660 H14 H 0.633091770 1.269835130 0.038638300 H15 H 0.693134610 1.271637940 0.456297660 H16 H 0.280555580 1.271637630 0.043703710 H17 H 0.491793480 1.473581940 0.249873800 O1 O 0.922587230 1.289901210 0.100447850 O2 O 1.075722530 1.436296860 0.249909900 O3 O 1.221693150 1.289909030 0.399562730 #END data_TH1_02528 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 +z,+x,+y 3 +y,+z,+x 4 -x,-y,-z 5 -z,-x,-y 6 -y,-z,-x _cell_length_a 18.4557 _cell_length_b 18.4557 _cell_length_c 18.4557 _cell_angle_alpha 113.4133 _cell_angle_beta 113.4133 _cell_angle_gamma 113.4133 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.492785450 0.991638970 0.747971630 C2 C 0.870084460 1.070040340 0.848173610 C3 C 0.481978610 1.155639560 0.635876900 C4 C 0.585532350 0.919639950 0.730370780 C5 C 0.678828640 0.941851990 0.756449420 C6 C 0.300118650 1.059519610 0.444217700 C7 C 0.571829320 1.146205150 0.764336180 C8 C 0.483881470 1.216890060 0.602158240 C9 C 0.771229300 1.045660470 0.820144560 C10 C 0.390701290 1.051403550 0.572894790 C11 C 0.770168930 0.880777500 0.743617320 C12 C 0.769325500 1.127244810 0.857577200 C13 C 0.529048040 1.064294580 0.856248500 C14 C 0.389781760 0.994064680 0.605655460 C15 C 0.662512840 1.184183750 0.865824810 C16 C 0.678339220 1.105712570 0.832201220 C17 C 0.524410260 1.112868590 0.994847230 C18 C 0.586091930 1.001118300 0.768173850 C19 C 0.480627040 1.035825130 0.892337090 C20 C 0.479643180 1.041587320 0.700344770 C21 C 0.663100610 1.299261580 1.167696610 C22 C 0.572580580 1.202049910 0.732236710 C23 C 0.663888090 1.244013600 1.020357660 C24 C 0.621263750 1.168925080 0.920326650 C25 C 0.616210200 1.217339030 1.059462510 C26 C 0.518236820 1.159794730 1.132579950 C27 C 0.385199110 1.159933950 0.500996960 C28 C 0.861634740 0.978762660 0.804460180 C29 C 0.606280970 1.261564850 1.198693050 N1 N 0.301660730 1.005939640 0.478104810 N2 N 0.680934540 0.861724550 0.719707200 N3 N 0.477657290 1.086851830 1.033539440 H1 H 0.421635330 0.910924310 0.698564050 H2 H 0.236436400 0.931347230 0.433165300 H3 H 0.514643310 0.839252900 0.681156690 H4 H 0.614727130 0.787505020 0.674138620 H5 H 0.841744820 1.206292370 0.906420000 H6 H 0.318929020 0.913664750 0.556467520 H7 H 0.733553440 1.264775170 0.915150660 H8 H 0.409752990 0.955421770 0.843100700 H9 H 0.641563770 1.282407960 0.778902430 H10 H 0.734465120 1.325100760 1.072042250 H11 H 0.411975950 1.012053050 0.987168970 H12 H 0.636438530 1.317414810 1.276596860 H13 H 0.930907410 0.991290380 0.821970190 H14 H 0.381504220 1.200213410 0.472046170 H15 H 0.762388720 0.812028850 0.710464120 H16 H 0.226149990 1.015943690 0.368916200 H17 H 0.474975350 1.130345130 1.154215090 O1 O 0.562693230 1.307845260 0.655943240 O2 O 0.743078040 1.390776610 1.225232880 O3 O 0.951445900 1.160023740 0.903576090 #END data_TH1_02529 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 8.9931 _cell_length_b 16.9548 _cell_length_c 24.3719 _cell_angle_alpha 90.0 _cell_angle_beta 61.7881 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.285202280 0.123789340 0.381298080 C2 C 0.823540690 -0.044343420 0.398306900 C3 C 0.520080800 0.161515030 0.182823290 C4 C 0.383332550 0.003114320 0.420985240 C5 C 0.517514640 -0.036007990 0.424087600 C6 C 0.356268640 0.122072730 0.113973900 C7 C 0.518979160 0.167555660 0.282030490 C8 C 0.608603030 0.176166400 0.114558740 C9 C 0.681053140 -0.003627640 0.395343950 C10 C 0.357169740 0.128491520 0.212390720 C11 C 0.617889640 -0.146333780 0.459313570 C12 C 0.709052580 0.068491430 0.363370350 C13 C 0.292150190 0.205321500 0.406668350 C14 C 0.274403500 0.114865310 0.277155750 C15 C 0.586306320 0.184882180 0.327769520 C16 C 0.578244620 0.106756060 0.360292070 C17 C 0.186025750 0.320550050 0.470915550 C18 C 0.414613130 0.073599780 0.389364560 C19 C 0.158127170 0.245352330 0.452801860 C20 C 0.355384470 0.134362460 0.311145990 C21 C 0.379228480 0.433567240 0.461063660 C22 C 0.599563750 0.180816430 0.218814570 C23 C 0.482707520 0.311950310 0.395347200 C24 C 0.455712890 0.238552670 0.377605960 C25 C 0.348279210 0.354311160 0.442351270 C26 C 0.077054000 0.435401710 0.535722660 C27 C 0.512806580 0.153625450 0.082688900 C28 C 0.777984220 -0.118429950 0.432718010 C29 C 0.229811950 0.471196260 0.510159190 N1 N 0.279271760 0.109555100 0.176849030 N2 N 0.490351930 -0.106997840 0.455507020 N3 N 0.053974000 0.362379630 0.517154450 H1 H 0.158982520 0.098177460 0.403734650 H2 H 0.162702310 0.085932820 0.198102190 H3 H 0.257590120 -0.022377670 0.443325550 H4 H 0.373237480 -0.130061070 0.476036530 H5 H 0.836368220 0.091854130 0.341736090 H6 H 0.148678970 0.089354950 0.299524250 H7 H 0.712338350 0.210451830 0.305362720 H8 H 0.032416280 0.219826390 0.475138040 H9 H 0.724958480 0.206150450 0.194661340 H10 H 0.606070160 0.339565080 0.374270410 H11 H -0.062018700 0.338109860 0.537529360 H12 H 0.244003590 0.529013480 0.525855820 H13 H 0.876148010 -0.150936360 0.436550330 H14 H 0.570345940 0.162797330 0.032920880 H15 H 0.581656240 -0.201241060 0.485060850 H16 H 0.283188510 0.104968750 0.091098270 H17 H -0.035354410 0.462430890 0.572234680 O1 O 0.750671100 0.204887690 0.087914960 O2 O 0.519751250 0.464020670 0.436708500 O3 O 0.967032570 -0.017083300 0.373533280 #END data_TH1_02530 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 12.2554 _cell_length_b 26.7628 _cell_length_c 11.1809 _cell_angle_alpha 90.0 _cell_angle_beta 120.1783 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.717264390 0.892244830 0.184326890 C2 C 1.226360270 0.933469240 0.627955580 C3 C 0.758871330 0.737616890 0.105687630 C4 C 0.866673210 0.926473710 0.430667450 C5 C 0.991811620 0.935917980 0.536121440 C6 C 0.591746770 0.664654150 0.094705710 C7 C 0.824161080 0.824068920 0.137282090 C8 C 0.778901840 0.685043830 0.078094400 C9 C 1.093993370 0.923681710 0.517494200 C10 C 0.657992480 0.750574460 0.125917150 C11 C 1.136366370 0.967003850 0.763983330 C12 C 1.069627940 0.901834520 0.391938060 C13 C 0.711934600 0.919340180 0.061239790 C14 C 0.639885710 0.800549090 0.151992860 C15 C 0.904467450 0.869271980 0.147317210 C16 C 0.947555120 0.892587970 0.288902900 C17 C 0.629462240 0.974563230 -0.134368840 C18 C 0.845794780 0.905060020 0.308935050 C19 C 0.620503510 0.952730900 -0.024848010 C20 C 0.722473210 0.836578710 0.157404590 C21 C 0.740678830 0.985259330 -0.270737020 C22 C 0.841683930 0.775273920 0.111837250 C23 C 0.822213680 0.928223630 -0.065874590 C24 C 0.813619730 0.906876550 0.041067210 C25 C 0.730238350 0.962474800 -0.155593730 C26 C 0.545186520 1.030061500 -0.329939380 C27 C 0.686762980 0.649696420 0.074349410 C28 C 1.238782830 0.956151840 0.752723410 C29 C 0.639580620 1.020061000 -0.356039410 N1 N 0.576653610 0.713434300 0.119809890 N2 N 1.016083280 0.957403160 0.659804700 N3 N 0.539082290 1.008278320 -0.222836580 H1 H 0.638790170 0.901872870 0.199844050 H2 H 0.504534540 0.722790170 0.134313440 H3 H 0.788479870 0.936056750 0.446082750 H4 H 0.942826760 0.966125490 0.672912370 H5 H 1.150332560 0.892849900 0.380825880 H6 H 0.561732790 0.810156770 0.167455880 H7 H 0.982823920 0.859654880 0.131828490 H8 H 0.542344880 0.962310540 -0.009368760 H9 H 0.918401010 0.764083820 0.095817070 H10 H 0.898596590 0.919699030 -0.084982940 H11 H 0.467054610 1.016873250 -0.207458390 H12 H 0.641771620 1.037900220 -0.441605450 H13 H 1.332762520 0.964199790 0.837005590 H14 H 0.696190700 0.610816350 0.054716160 H15 H 1.143728050 0.983861950 0.855837830 H16 H 0.522414020 0.638942150 0.092303810 H17 H 0.469284000 1.055803500 -0.392160690 O1 O 0.866309590 0.672993270 0.060218050 O2 O 0.827798250 0.975191450 -0.290979560 O3 O 1.316725750 0.923056080 0.613718410 #END data_TH1_02531 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 +z,+x,+y 3 +y,+z,+x 4 -x,-y,-z 5 -z,-x,-y 6 -y,-z,-x _cell_length_a 17.7728 _cell_length_b 17.7728 _cell_length_c 17.7728 _cell_angle_alpha 96.4461 _cell_angle_beta 96.4461 _cell_angle_gamma 96.4461 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.983194930 0.747971740 0.549741040 C2 C 1.302769100 0.805200500 0.675544750 C3 C 0.989109830 0.552523890 0.383992240 C4 C 1.086105310 0.770948090 0.668025420 C5 C 1.164375790 0.784817730 0.696429020 C6 C 0.887788030 0.419616450 0.377293500 C7 C 1.035169470 0.681085300 0.442762650 C8 C 0.994399140 0.487361210 0.325366300 C9 C 1.220062190 0.790581300 0.646256860 C10 C 0.934321250 0.547682600 0.435183310 C11 C 1.263117150 0.806440280 0.803507570 C12 C 1.196573890 0.782295910 0.567155890 C13 C 0.974661200 0.812477570 0.500616090 C14 C 0.929812440 0.609833080 0.490541040 C15 C 1.084988770 0.758369150 0.455798550 C16 C 1.120207740 0.768754070 0.539331250 C17 C 0.920192930 0.918467830 0.453554710 C18 C 1.064867710 0.763098700 0.590337260 C19 C 0.920214520 0.861750820 0.503023440 C20 C 0.979879260 0.675477570 0.493824360 C21 C 0.975474210 0.984325920 0.350003920 C22 C 1.039484190 0.620369200 0.388767850 C23 C 1.029844700 0.873555270 0.401322370 C24 C 1.029950510 0.818161520 0.449559230 C25 C 0.974932120 0.924746190 0.402440830 C26 C 0.864728460 1.024504340 0.407255680 C27 C 0.939084500 0.420536280 0.326406590 C28 C 1.319513480 0.812612060 0.758411510 C29 C 0.915718570 1.033628310 0.356782060 N1 N 0.884826550 0.480840830 0.430347070 N2 N 1.187663460 0.792978520 0.774242810 N3 N 0.866218450 0.968920080 0.454521710 H1 H 0.940523690 0.743609720 0.589121350 H2 H 0.845667960 0.477502460 0.467032230 H3 H 1.043583010 0.766596760 0.707231110 H4 H 1.147720950 0.788828860 0.810037450 H5 H 1.240838050 0.787030880 0.530046720 H6 H 0.887318050 0.605514000 0.529778800 H7 H 1.127596030 0.762718520 0.416477800 H8 H 0.877715620 0.857387170 0.542252450 H9 H 1.081000480 0.622285380 0.348539460 H10 H 1.071196480 0.879882820 0.361316220 H11 H 0.827104110 0.964323120 0.491140680 H12 H 0.913043160 1.078154340 0.320142270 H13 H 1.378693380 0.823279220 0.783295750 H14 H 0.939995010 0.371168080 0.285123590 H15 H 1.274447330 0.811789360 0.865167670 H16 H 0.846263770 0.370504390 0.378934280 H17 H 0.819947970 1.060570890 0.413106020 O1 O 1.041781880 0.490458480 0.280235860 O2 O 1.022707710 0.990712140 0.305011700 O3 O 1.352190060 0.810390980 0.632728290 #END data_TH1_02532 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,+z 3 1/4-x,1/4+y,1/4+z 4 1/4+x,1/4-y,1/4+z 5 +x,1/2+y,1/2+z 6 -x,1/2-y,1/2+z 7 1/4-x,3/4+y,3/4+z 8 1/4+x,3/4-y,3/4+z 9 1/2+x,+y,1/2+z 10 1/2-x,-y,1/2+z 11 3/4-x,1/4+y,3/4+z 12 3/4+x,1/4-y,3/4+z 13 1/2+x,1/2+y,+z 14 1/2-x,1/2-y,+z 15 3/4-x,3/4+y,1/4+z 16 3/4+x,3/4-y,1/4+z _cell_length_a 18.3612 _cell_length_b 58.605 _cell_length_c 11.5423 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.635135600 0.708170820 0.345388380 C2 C 0.626447560 0.767081860 -0.058095080 C3 C 0.866978600 0.706365490 0.405194810 C4 C 0.582240780 0.743765550 0.242406750 C5 C 0.581668290 0.757680390 0.142754650 C6 C 0.925710180 0.715430950 0.623087030 C7 C 0.761376760 0.702675050 0.281827280 C8 C 0.947406760 0.705433490 0.419543370 C9 C 0.626588950 0.752534460 0.047460770 C10 C 0.821125910 0.711691320 0.499099910 C11 C 0.535079660 0.790470640 0.041754630 C12 C 0.672220690 0.733272150 0.052906990 C13 C 0.619304250 0.684657730 0.294106440 C14 C 0.744930320 0.712523650 0.484505650 C15 C 0.718690690 0.698289190 0.170425830 C16 C 0.672853520 0.719672440 0.150097820 C17 C 0.559575750 0.648395950 0.275169650 C18 C 0.627470590 0.725030370 0.245192450 C19 C 0.567228740 0.669519980 0.332362460 C20 C 0.715944960 0.708043380 0.376846920 C21 C 0.596845220 0.620603160 0.119399820 C22 C 0.835732490 0.701869530 0.296234120 C23 C 0.657132850 0.658652280 0.143319790 C24 C 0.664682290 0.679276880 0.199038610 C25 C 0.604412890 0.642826830 0.180392030 C26 C 0.499026500 0.612169500 0.257785040 C27 C 0.972826180 0.710420820 0.536454900 C28 C 0.576890890 0.786480750 -0.052773920 C29 C 0.540353310 0.605761180 0.166192670 N1 N 0.852033690 0.716108560 0.606224130 N2 N 0.536832220 0.776650660 0.137155170 N3 N 0.507746490 0.632787160 0.311466170 H1 H 0.600112060 0.712313810 0.418733900 H2 H 0.819121830 0.719915410 0.673295980 H3 H 0.547365000 0.747886550 0.315484950 H4 H 0.504738660 0.780301290 0.205443330 H5 H 0.706147510 0.729775710 -0.021874300 H6 H 0.710022930 0.716649720 0.557538420 H7 H 0.753665470 0.694153600 0.097194620 H8 H 0.532354710 0.673651380 0.405427660 H9 H 0.872509700 0.697821630 0.225700460 H10 H 0.690797260 0.653852620 0.070118730 H11 H 0.475723540 0.636807520 0.379301430 H12 H 0.532139050 0.589329960 0.125580530 H13 H 0.574275010 0.797733590 -0.126926580 H14 H 1.030841710 0.710020980 0.552541670 H15 H 0.497942650 0.804790110 0.047286580 H16 H 0.943573900 0.719181270 0.710475420 H17 H 0.456808680 0.601375520 0.293740630 O1 O 0.988303710 0.700827870 0.338732760 O2 O 0.635429240 0.615427490 0.036624310 O3 O 0.665228460 0.762884930 -0.142057860 #END data_TH1_02533 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 14.7924 _cell_length_b 31.1414 _cell_length_c 11.2369 _cell_angle_alpha 90.0 _cell_angle_beta 37.2638 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.240605780 0.369270610 0.941623980 C2 C -0.052356170 0.211632440 1.393418180 C3 C 0.301546980 0.428825500 1.220967310 C4 C 0.226510590 0.286243750 0.949204000 C5 C 0.152280830 0.248633690 1.064127710 C6 C 0.578576360 0.460502700 1.001960690 C7 C 0.149766780 0.393829220 1.231116140 C8 C 0.314416690 0.448970100 1.327026650 C9 C 0.026837220 0.251072990 1.270692930 C10 C 0.425926020 0.425695350 1.014596080 C11 C 0.132200320 0.171629300 1.082767140 C12 C -0.023712770 0.291638290 1.361355180 C13 C 0.112952240 0.395135550 1.020670940 C14 C 0.412431710 0.406534670 0.915553750 C15 C 0.009007710 0.374653830 1.323172490 C16 C 0.048599320 0.328379680 1.249425880 C17 C -0.014143640 0.437187100 1.006089050 C18 C 0.174438140 0.325480380 1.042114310 C19 C 0.113440360 0.414341750 0.909775210 C20 C 0.275550160 0.390891810 1.023816310 C21 C -0.275406940 0.464362750 1.315622660 C22 C 0.163145130 0.412542350 1.327532580 C23 C -0.137348870 0.420382620 1.321722550 C24 C -0.012922640 0.398074210 1.227971260 C25 C -0.140227690 0.440357510 1.212427880 C26 C -0.139336900 0.479257190 0.988074390 C27 C 0.463490720 0.464527070 1.199926000 C28 C 0.011054220 0.171728570 1.281830640 C29 C -0.264159210 0.483530910 1.185852450 N1 N 0.561984340 0.441747180 0.910122050 N2 N 0.201791250 0.208667870 0.975321650 N3 N -0.017294270 0.456881230 0.898917020 H1 H 0.337694870 0.367013770 0.781680560 H2 H 0.650832550 0.439473940 0.762467450 H3 H 0.323225460 0.284010090 0.789884420 H4 H 0.291575710 0.206997970 0.827498360 H5 H -0.120554900 0.292427050 1.520634010 H6 H 0.509109330 0.404279490 0.756240000 H7 H -0.087927350 0.376906850 1.482874250 H8 H 0.210170600 0.412090030 0.750461200 H9 H 0.069555310 0.415446040 1.486219630 H10 H -0.236174310 0.423420270 1.480309310 H11 H 0.073047610 0.454571810 0.751290400 H12 H -0.358905130 0.501443150 1.251997760 H13 H -0.041529450 0.141877100 1.362677200 H14 H 0.480184700 0.479522750 1.268226630 H15 H 0.180863430 0.142310310 0.997353420 H16 H 0.690084380 0.471863450 0.905167890 H17 H -0.128923910 0.493265960 0.889324400 O1 O 0.207298960 0.451993100 1.506874850 O2 O -0.386428730 0.467506020 1.495389510 O3 O -0.161889070 0.213086660 1.573705190 #END data_TH1_02534 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 18.6431 _cell_length_b 12.0953 _cell_length_c 41.4464 _cell_angle_alpha 90.0 _cell_angle_beta 135.5971 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.495085160 0.516448210 0.368536900 C2 C 0.075997450 0.662779490 0.214937590 C3 C 0.610018830 0.787276930 0.462725270 C4 C 0.300528700 0.474862460 0.308830730 C5 C 0.199730700 0.513451610 0.271530660 C6 C 0.713636340 0.750796580 0.553873030 C7 C 0.522336150 0.713741600 0.387919880 C8 C 0.647556650 0.884549700 0.493277420 C9 C 0.181952470 0.621177810 0.254258630 C10 C 0.626133360 0.678907030 0.479188230 C11 C 0.017969690 0.480886000 0.215107300 C12 C 0.266287500 0.690096960 0.274746560 C13 C 0.543598680 0.536617160 0.351100860 C14 C 0.590215650 0.587274460 0.449912550 C15 C 0.464294460 0.715915180 0.337260650 C16 C 0.364718900 0.652575810 0.311155140 C17 C 0.638501160 0.492909090 0.333618610 C18 C 0.381508550 0.544210450 0.328166660 C19 C 0.598616990 0.460904740 0.351009630 C20 C 0.539034020 0.605342880 0.404888010 C21 C 0.664110750 0.635250930 0.298164250 C22 C 0.557450740 0.803076720 0.416543640 C23 C 0.565880410 0.676066990 0.317139290 C24 C 0.526900500 0.644978350 0.334101940 C25 C 0.622424540 0.600556660 0.316588850 C26 C 0.733830440 0.447363720 0.316400070 C27 C 0.700703600 0.857041850 0.540229120 C28 C -0.004415380 0.583465980 0.196862020 C29 C 0.721159800 0.549492010 0.299532200 N1 N 0.677888200 0.663618150 0.524651720 N2 N 0.116584070 0.445826050 0.251305510 N3 N 0.694185440 0.418780910 0.333037390 H1 H 0.507992090 0.432834190 0.381649060 H2 H 0.689334460 0.586004760 0.536358700 H3 H 0.313418950 0.391583650 0.321902950 H4 H 0.129483450 0.368778120 0.263721430 H5 H 0.250031460 0.772568570 0.260655640 H6 H 0.603053980 0.503973720 0.462958150 H7 H 0.451406320 0.799405740 0.324170550 H8 H 0.611465180 0.377627670 0.364075700 H9 H 0.546287360 0.887517680 0.404927450 H10 H 0.554857710 0.758294410 0.303789500 H11 H 0.705596420 0.341799570 0.345240270 H12 H 0.753481940 0.569584310 0.286615040 H13 H -0.083240860 0.608763090 0.168218280 H14 H 0.729878620 0.924232440 0.564170680 H15 H -0.040724080 0.420841580 0.202137440 H16 H 0.752907230 0.728755550 0.588603820 H17 H 0.775961600 0.382596070 0.317694930 O1 O 0.634244540 0.979676250 0.479569900 O2 O 0.650951630 0.728732050 0.283176940 O3 O 0.058907720 0.756444010 0.199393440 #END data_TH1_02535 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 13.7302 _cell_length_b 18.9917 _cell_length_c 25.3861 _cell_angle_alpha 90.0 _cell_angle_beta 83.8535 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.172522020 0.588643900 0.628131560 C2 C 0.334685390 0.555867180 0.828465140 C3 C 0.336781550 0.428729570 0.536391770 C4 C 0.144731630 0.571646360 0.729857290 C5 C 0.186926210 0.563812510 0.777770330 C6 C 0.243937690 0.328076250 0.479363190 C7 C 0.325709680 0.530079790 0.594202330 C8 C 0.398014560 0.375162720 0.505624270 C9 C 0.289352300 0.564079500 0.778183100 C10 C 0.234171530 0.428985910 0.536918400 C11 C 0.166857230 0.547990400 0.872302120 C12 C 0.349298680 0.572280140 0.730034390 C13 C 0.219564470 0.657070370 0.606413300 C14 C 0.176829210 0.480038000 0.566227500 C15 C 0.362047500 0.589309130 0.627819080 C16 C 0.308245830 0.579929780 0.683233170 C17 C 0.225602450 0.773575230 0.569445440 C18 C 0.205278260 0.579574500 0.683371730 C19 C 0.171007630 0.714157480 0.588327650 C20 C 0.222732550 0.529750370 0.594392320 C21 C 0.386524740 0.837012540 0.549231980 C22 C 0.381559240 0.480213580 0.565571720 C23 C 0.375704880 0.715509050 0.587790420 C24 C 0.322540530 0.657470030 0.606231370 C25 C 0.328177930 0.774652450 0.569049990 C26 C 0.229957000 0.890232430 0.532418150 C27 C 0.342836570 0.324889260 0.477177600 C28 C 0.264708970 0.547787790 0.875455110 C29 C 0.328664910 0.894667690 0.530958130 N1 N 0.190313160 0.378252530 0.508165170 N2 N 0.128119880 0.555715820 0.825213710 N3 N 0.179032550 0.831852450 0.550973390 H1 H 0.093073760 0.588361730 0.628262410 H2 H 0.116882190 0.378535380 0.508597720 H3 H 0.065598800 0.571366070 0.729969710 H4 H 0.054850020 0.555536290 0.824825120 H5 H 0.427863300 0.572254890 0.731688090 H6 H 0.097690470 0.479777260 0.566369610 H7 H 0.441375690 0.589585120 0.627688170 H8 H 0.091871080 0.713857540 0.588460090 H9 H 0.460687790 0.478590400 0.564350270 H10 H 0.454730910 0.717984320 0.586959210 H11 H 0.105631280 0.830966930 0.551292120 H12 H 0.366858010 0.941583840 0.516042560 H13 H 0.293104360 0.541564800 0.913311310 H14 H 0.383197730 0.284541830 0.454032920 H15 H 0.113759120 0.542067320 0.906772470 H16 H 0.201694050 0.291195540 0.458500630 H17 H 0.185746390 0.932516230 0.519018220 O1 O 0.487573390 0.374047660 0.504674170 O2 O 0.476011530 0.838962600 0.548548500 O3 O 0.423825800 0.555939540 0.829648040 #END data_TH1_02536 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 38.9743 _cell_length_b 11.3569 _cell_length_c 13.6151 _cell_angle_alpha 90.0 _cell_angle_beta 115.8779 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.373565630 0.932596410 0.121312390 C2 C 0.411308250 0.435474300 0.161846000 C3 C 0.444179940 1.045508980 0.451283280 C4 C 0.395357390 0.749170030 0.050429760 C5 C 0.404305860 0.628139440 0.062961360 C6 C 0.493055260 1.237966940 0.495027750 C7 C 0.397327020 0.916384950 0.319876490 C8 C 0.467691830 1.079519020 0.567012090 C9 C 0.401945360 0.563149460 0.147825600 C10 C 0.446377700 1.108625210 0.365242530 C11 C 0.424443290 0.454087280 0.001910500 C12 C 0.390512240 0.620650280 0.220232150 C13 C 0.333486800 0.933227640 0.115213160 C14 C 0.423945430 1.075603960 0.255801910 C15 C 0.368978370 0.814467690 0.278854360 C16 C 0.381769110 0.738771040 0.208128910 C17 C 0.266888110 0.980634770 0.043114120 C18 C 0.384254340 0.803010820 0.122551570 C19 C 0.301997420 0.988643430 0.036942610 C20 C 0.399804810 0.980522360 0.234237530 C21 C 0.227125180 0.907953440 0.135255090 C22 C 0.419241500 0.948744430 0.426642400 C23 C 0.296681920 0.861334190 0.206676180 C24 C 0.330972550 0.869060880 0.200786120 C25 C 0.263996390 0.917013440 0.127903860 C26 C 0.200238490 1.029184740 -0.030481670 C27 C 0.492303060 1.181082220 0.581501460 C28 C 0.422760730 0.386553100 0.081687580 C29 C 0.195516750 0.969457560 0.048861730 N1 N 0.470946780 1.203809580 0.389745380 N2 N 0.415574320 0.571320210 -0.008152440 N3 N 0.234674760 1.035347410 -0.034283360 H1 H 0.375490330 0.982116410 0.055274420 H2 H 0.472473270 1.248846210 0.328052710 H3 H 0.397271910 0.798529200 -0.015335740 H4 H 0.417245660 0.617995440 -0.068812200 H5 H 0.388983530 0.568162230 0.284704520 H6 H 0.425853200 1.124903400 0.189996570 H7 H 0.367059610 0.765024180 0.344797630 H8 H 0.303924880 1.037968640 -0.028821430 H9 H 0.418208850 0.901989920 0.494713290 H10 H 0.293514900 0.813050990 0.270913190 H11 H 0.236809390 1.080824650 -0.094881140 H12 H 0.167902580 0.966222620 0.049643290 H13 H 0.429958190 0.294026810 0.087499080 H14 H 0.510143710 1.210244620 0.663852070 H15 H 0.432881590 0.419304610 -0.058365530 H16 H 0.511149910 1.313566650 0.504182910 H17 H 0.177096700 1.075399470 -0.095323450 O1 O 0.466189960 1.025591120 0.643172660 O2 O 0.224023950 0.852930070 0.208567720 O3 O 0.409437310 0.377292550 0.235335200 #END data_TH1_02537 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,+y,1/2-z 4 1/2-x,1/2-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,-y,1/2+z 8 1/2+x,1/2+y,1/2-z _cell_length_a 17.6267 _cell_length_b 17.0889 _cell_length_c 19.5535 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.317992580 0.778090110 0.967126400 C2 C 0.237646550 0.717504300 0.684426720 C3 C 0.416016610 1.008152780 0.946233030 C4 C 0.217205600 0.736144930 0.877990550 C5 C 0.199844980 0.722006880 0.808692190 C6 C 0.370521140 1.132002660 1.029451070 C7 C 0.404705850 0.872275650 0.913780670 C8 C 0.452255910 1.085888720 0.936198670 C9 C 0.255290240 0.732240110 0.757670320 C10 C 0.359946100 0.996850200 0.996521680 C11 C 0.109303190 0.683658140 0.723007670 C12 C 0.328483980 0.756838950 0.776742090 C13 C 0.387183830 0.725665320 0.977810190 C14 C 0.325971110 0.922877860 1.005596090 C15 C 0.421489610 0.797446980 0.873804310 C16 C 0.345529160 0.770668410 0.844351480 C17 C 0.464737450 0.628639930 1.032624440 C18 C 0.289326760 0.760163030 0.895084330 C19 C 0.397167660 0.672709560 1.030123950 C20 C 0.348468400 0.861714600 0.964472600 C21 C 0.592694850 0.592372780 0.984577410 C22 C 0.437806080 0.944514140 0.904998830 C23 C 0.509352470 0.693084670 0.929644260 C24 C 0.443441910 0.736150590 0.927123900 C25 C 0.521208640 0.638514450 0.982471000 C26 C 0.541481990 0.531316580 1.088357880 C27 C 0.424718120 1.146804870 0.982082540 C28 C 0.159949870 0.692372490 0.671475010 C29 C 0.597991420 0.537970520 1.041782640 N1 N 0.338618130 1.059588200 1.037021620 N2 N 0.127859440 0.697812230 0.789767270 N3 N 0.476566550 0.574899600 1.084554380 H1 H 0.274605910 0.769979220 1.006246150 H2 H 0.298487920 1.051368180 1.072973570 H3 H 0.174005360 0.728075370 0.916972690 H4 H 0.088274010 0.690531980 0.826359070 H5 H 0.369883720 0.764181870 0.736252880 H6 H 0.282752260 0.914771460 1.044555680 H7 H 0.464808690 0.805551600 0.834742860 H8 H 0.353942170 0.664648460 1.069084660 H9 H 0.481121500 0.955126250 0.866754010 H10 H 0.553911290 0.699315480 0.891825810 H11 H 0.436084120 0.567930040 1.120387050 H12 H 0.648678360 0.502661680 1.046194330 H13 H 0.143534150 0.680718030 0.619160990 H14 H 0.448860440 1.204736720 0.977344680 H15 H 0.051349300 0.665033480 0.714380780 H16 H 0.349355580 1.176502660 1.063978800 H17 H 0.544399430 0.491231190 1.131188670 O1 O 0.501227290 1.096928520 0.892622290 O2 O 0.642618250 0.600150380 0.941342380 O3 O 0.285197480 0.726116790 0.639185720 #END data_TH1_02538 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 13.4218 _cell_length_b 26.2332 _cell_length_c 24.5353 _cell_angle_alpha 90.0 _cell_angle_beta 47.4477 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.206416070 0.823987370 0.681763250 C2 C 0.452086780 1.003583910 0.686780060 C3 C 0.479854230 0.708581100 0.640148550 C4 C 0.181406890 0.906498070 0.748095870 C5 C 0.244802610 0.949718770 0.747323690 C6 C 0.384959090 0.621283770 0.727536280 C7 C 0.433139540 0.788678210 0.612677780 C8 C 0.579897890 0.670374230 0.622608170 C9 C 0.384127640 0.958141610 0.688202940 C10 C 0.340158650 0.701127120 0.699457220 C11 C 0.229404810 1.026834970 0.805657030 C12 C 0.459590210 0.922779260 0.629703240 C13 C 0.244978550 0.828742440 0.607419090 C14 C 0.246193420 0.737607120 0.715581960 C15 C 0.464085460 0.838674270 0.571841170 C16 C 0.397887730 0.880573440 0.630364990 C17 C 0.209852050 0.831077880 0.523600130 C18 C 0.257893910 0.872568450 0.690068760 C19 C 0.157661630 0.825898450 0.596101920 C20 C 0.293127100 0.780725490 0.672393110 C21 C 0.405243520 0.844556270 0.386916120 C22 C 0.524703150 0.753031020 0.597019510 C23 C 0.435722340 0.841772190 0.476944370 C24 C 0.384965430 0.836722950 0.547668090 C25 C 0.349041840 0.839039330 0.463613800 C26 C 0.172377190 0.833274830 0.440643630 C27 C 0.520520170 0.626118760 0.671354500 C28 C 0.362853820 1.037178920 0.750538510 C29 C 0.305054380 0.840989570 0.380575190 N1 N 0.296326330 0.657347160 0.741804140 N2 N 0.170807560 0.984578730 0.804824320 N3 N 0.124795790 0.828400010 0.510311680 H1 H 0.098403350 0.817829580 0.727843890 H2 H 0.196324660 0.652091350 0.784213690 H3 H 0.073821500 0.900349160 0.793985980 H4 H 0.071131990 0.978474600 0.847072180 H5 H 0.566628400 0.930350910 0.585020130 H6 H 0.138595130 0.731489710 0.761476370 H7 H 0.571936960 0.844820820 0.525833290 H8 H 0.050079420 0.819761100 0.642013250 H9 H 0.632875500 0.757638530 0.551758510 H10 H 0.542344280 0.847928260 0.429593500 H11 H 0.025236580 0.822700540 0.553315700 H12 H 0.339574840 0.844690850 0.326163020 H13 H 0.406228250 1.070932700 0.752800860 H14 H 0.588037240 0.596918320 0.661480630 H15 H 0.161542230 1.051342740 0.853445520 H16 H 0.338997970 0.588685620 0.764318090 H17 H 0.096481550 0.830522340 0.437019800 O1 O 0.702104820 0.676183980 0.571148080 O2 O 0.526295530 0.851502210 0.333880280 O3 O 0.573451530 1.011593230 0.635747610 #END data_TH1_02539 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 +x,-y,1/2+z 3 1/2+x,1/2+y,+z 4 1/2+x,1/2-y,1/2+z _cell_length_a 16.4237 _cell_length_b 23.3082 _cell_length_c 11.5644 _cell_angle_alpha 90.0 _cell_angle_beta 134.1222 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.468723900 0.720041690 0.493548180 C2 C 0.256344410 0.511155640 0.448979940 C3 C 0.776468350 0.649577120 0.654496870 C4 C 0.292327680 0.653948220 0.327491690 C5 C 0.243658600 0.602749200 0.321268420 C6 C 0.846640810 0.676255650 0.500065340 C7 C 0.639979830 0.660556670 0.673726360 C8 C 0.883487490 0.623735240 0.716520390 C9 C 0.306766820 0.565265590 0.454135270 C10 C 0.711536400 0.686731890 0.520849590 C11 C 0.083335820 0.539220070 0.174407630 C12 C 0.419383200 0.579566910 0.593674990 C13 C 0.509145800 0.748509140 0.645137390 C14 C 0.610197690 0.710999770 0.463073430 C15 C 0.587182940 0.651485920 0.740766640 C16 C 0.467025160 0.629517500 0.599962740 C17 C 0.531770590 0.823960110 0.807012270 C18 C 0.402715870 0.666787070 0.465691830 C19 C 0.488060950 0.804234150 0.657496600 C20 C 0.575571990 0.697806790 0.539410690 C21 C 0.642526580 0.807654550 1.100041950 C22 C 0.738868080 0.636912650 0.729954170 C23 C 0.616103410 0.730611590 0.925340940 C24 C 0.573515120 0.711285810 0.779510710 C25 C 0.595997410 0.787333350 0.941759320 C26 C 0.553388290 0.900133570 0.966913900 C27 C 0.912985010 0.640243950 0.627905090 C28 C 0.139310760 0.501344970 0.297819660 C29 C 0.615745330 0.867153740 1.101074850 N1 N 0.748752540 0.699113750 0.446837190 N2 N 0.132860940 0.588554610 0.184097370 N3 N 0.512131670 0.879760150 0.823536070 H1 H 0.419067800 0.748778580 0.389912270 H2 H 0.702159770 0.725710390 0.351229080 H3 H 0.242897500 0.682583410 0.224287910 H4 H 0.087864290 0.615436310 0.089167140 H5 H 0.465701100 0.549810740 0.693874280 H6 H 0.560708750 0.739625980 0.359847780 H7 H 0.636766450 0.622790040 0.844240670 H8 H 0.438602890 0.832848320 0.554246620 H9 H 0.790767120 0.608164280 0.832547090 H10 H 0.665858500 0.703493290 1.031332810 H11 H 0.466154530 0.905893630 0.726962480 H12 H 0.647203590 0.884524600 1.212753870 H13 H 0.097786850 0.462678570 0.286448960 H14 H 0.989952800 0.622858540 0.667104910 H15 H -0.003618700 0.532668370 0.061230960 H16 H 0.867169950 0.689005640 0.432757320 H17 H 0.532636030 0.944415920 0.965361010 O1 O 0.941271080 0.591233090 0.832853130 O2 O 0.698750620 0.776386830 1.218950880 O3 O 0.309986790 0.477906760 0.563538770 #END data_TH1_02540 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 3/4-y,1/4+x,1/4+z 3 -x,1/2-y,+z 4 1/4+y,1/4-x,1/4+z 5 1/2+x,1/2+y,1/2+z 6 1/4-y,3/4+x,3/4+z 7 1/2-x,-y,1/2+z 8 3/4+y,3/4-x,3/4+z 9 -x,-y,-z 10 1/4+y,3/4-x,3/4-z 11 +x,1/2+y,-z 12 3/4-y,3/4+x,3/4-z 13 1/2-x,1/2-y,1/2-z 14 3/4+y,1/4-x,1/4-z 15 1/2+x,+y,1/2-z 16 1/4-y,1/4+x,1/4-z _cell_length_a 40.3174 _cell_length_b 40.3174 _cell_length_c 8.1938 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C -0.057345880 0.082512150 0.269229100 C2 C 0.044710760 0.181748720 0.371037700 C3 C -0.143453770 0.138354660 0.418099300 C4 C -0.007002040 0.115379740 0.157917150 C5 C 0.017450890 0.139658490 0.187309130 C6 C -0.199748590 0.142273030 0.221538870 C7 C -0.087882880 0.117770820 0.461356360 C8 C -0.172239030 0.158044270 0.477161180 C9 C 0.019033340 0.156104100 0.338630120 C10 C -0.144405560 0.121978980 0.266467830 C11 C 0.064300820 0.171133820 0.092348150 C12 C -0.004165930 0.147990430 0.460578060 C13 C -0.051872040 0.058723810 0.411824070 C14 C -0.116966340 0.103372260 0.211687100 C15 C -0.054956200 0.112550740 0.549963470 C16 C -0.028049930 0.124302000 0.432106130 C17 C -0.043483170 0.006355400 0.545205750 C18 C -0.029363570 0.107970510 0.279607950 C19 C -0.048397640 0.024816050 0.401066290 C20 C -0.089162660 0.101444250 0.308839420 C21 C -0.036967270 0.003078000 0.850737520 C22 C -0.114688010 0.135918850 0.514628370 C23 C -0.045770860 0.056969790 0.704949520 C24 C -0.050570930 0.075027360 0.564398060 C25 C -0.042137980 0.022285030 0.697911070 C26 C -0.035110680 -0.046355950 0.676269450 C27 C -0.200447850 0.158601730 0.365957590 C28 C 0.067188200 0.187855880 0.235008680 C29 C -0.033574280 -0.032583170 0.826848390 N1 N -0.172747860 0.124422360 0.171739060 N2 N 0.040309700 0.147701100 0.067519970 N3 N -0.039903440 -0.027781440 0.538659250 H1 H -0.058348510 0.069921250 0.151543620 H2 H -0.173374910 0.112684650 0.063285800 H3 H -0.008010140 0.102833060 0.040709230 H4 H 0.039130180 0.135904100 -0.040665780 H5 H -0.002287370 0.161097770 0.575717430 H6 H -0.117953800 0.090826680 0.094471920 H7 H -0.053956630 0.125124610 0.667466110 H8 H -0.049399780 0.012282010 0.283824430 H9 H -0.114738800 0.148810960 0.630722970 H10 H -0.044619530 0.068487660 0.824356620 H11 H -0.040874560 -0.039128100 0.429263770 H12 H -0.029759330 -0.047949260 0.933403770 H13 H 0.086437870 0.206258500 0.250900060 H14 H -0.222186110 0.172518230 0.401918270 H15 H 0.080768120 0.175329540 -0.010043330 H16 H -0.220461750 0.142400950 0.137349220 H17 H -0.032643710 -0.072793700 0.656123760 O1 O -0.171888570 0.172508010 0.608972370 O2 O -0.035731300 0.016506990 0.985046510 O3 O 0.046493020 0.196371410 0.502141900 #END data_TH1_02541 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 +x,-y,1/2+z 3 1/2+x,1/2+y,+z 4 1/2+x,1/2-y,1/2+z _cell_length_a 16.2602 _cell_length_b 14.1721 _cell_length_c 19.2355 _cell_angle_alpha 90.0 _cell_angle_beta 63.31 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.037839290 0.111451740 0.274741260 C2 C -0.204765600 0.307801040 0.176067160 C3 C 0.281653000 0.092273190 0.054943780 C4 C -0.074377930 0.249653890 0.293317480 C5 C -0.132735570 0.295426830 0.267587310 C6 C 0.453190600 0.149043380 0.039476710 C7 C 0.118551000 0.071798140 0.135991900 C8 C 0.362770410 0.083653800 -0.022573060 C9 C -0.143412830 0.260137560 0.203722110 C10 C 0.290681060 0.128216730 0.119385110 C11 C -0.237550180 0.421882900 0.281230390 C12 C -0.094964860 0.178362220 0.165752330 C13 C 0.000106620 0.010850740 0.287922410 C14 C 0.213291380 0.136063560 0.192625340 C15 C 0.019305790 0.044801140 0.156549220 C16 C -0.037975010 0.133597190 0.190782100 C17 C -0.056984630 -0.134744340 0.356707350 C18 C -0.027871470 0.169767640 0.254995060 C19 C -0.022919260 -0.042595680 0.353865700 C20 C 0.128566660 0.108006680 0.200234260 C21 C -0.103217590 -0.268775390 0.295512160 C22 C 0.194161530 0.064186760 0.064553270 C23 C -0.043244880 -0.115360280 0.226606680 C24 C -0.009981790 -0.025410060 0.223728190 C25 C -0.067364790 -0.171699160 0.293185960 C26 C -0.113972680 -0.279955740 0.426639200 C27 C 0.449252710 0.115103920 -0.024784100 C28 C -0.250869660 0.391653320 0.220251780 C29 C -0.125608520 -0.319704550 0.367629540 N1 N 0.376869480 0.155802720 0.109749160 N2 N -0.180484760 0.375927640 0.304826280 N3 N -0.080768790 -0.190355440 0.422147500 H1 H 0.045611560 0.139394110 0.324284650 H2 H 0.383170570 0.181500060 0.155937970 H3 H -0.066614300 0.277464660 0.342662490 H4 H -0.172737720 0.401057270 0.350508010 H5 H -0.104659180 0.152989740 0.116776580 H6 H 0.221000240 0.163892400 0.241990610 H7 H 0.011550710 0.016905740 0.107076860 H8 H -0.015163340 -0.014744020 0.403202490 H9 H 0.189511430 0.036808080 0.013816030 H10 H -0.052034280 -0.145862530 0.178692870 H11 H -0.073284490 -0.163770660 0.467530820 H12 H -0.152022920 -0.390767680 0.372947970 H13 H -0.296470040 0.429561810 0.202992980 H14 H 0.510870870 0.110642550 -0.079562790 H15 H -0.271203090 0.484003260 0.314750100 H16 H 0.516797370 0.172733930 0.038959820 H17 H -0.130224570 -0.316688520 0.480641470 O1 O 0.356311490 0.052515890 -0.079467610 O2 O -0.112740340 -0.302279150 0.240723210 O3 O -0.214968420 0.278149750 0.120480730 #END data_TH1_02542 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,+y,1/2-z 4 1/2-x,1/2-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,-y,1/2+z 8 1/2+x,1/2+y,1/2-z _cell_length_a 21.677 _cell_length_b 13.1258 _cell_length_c 28.0355 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.131924060 0.811577260 0.875855810 C2 C 0.269212360 0.977517050 1.035505120 C3 C 0.239481080 0.931702650 0.759249820 C4 C 0.187507410 0.783023120 0.956529750 C5 C 0.220784240 0.826202360 0.994723210 C6 C 0.281823660 0.806507460 0.685911740 C7 C 0.183337810 0.950770070 0.833131020 C8 C 0.276305640 0.978296000 0.720176060 C9 C 0.234159550 0.931123510 0.995418090 C10 C 0.226087170 0.826778920 0.759471850 C11 C 0.273211180 0.805551390 1.069701110 C12 C 0.213850020 0.992571940 0.957401830 C13 C 0.073866080 0.877528640 0.875101720 C14 C 0.191118060 0.783412170 0.796702360 C15 C 0.156053550 1.005718310 0.876285080 C16 C 0.181368580 0.950560440 0.920094490 C17 C -0.034670900 0.914024250 0.873622190 C18 C 0.168240330 0.845085570 0.919836730 C19 C 0.013955270 0.842688510 0.874258550 C20 C 0.170210830 0.845294800 0.832922750 C21 C -0.073181160 1.095225810 0.873180740 C22 C 0.217472560 0.992964810 0.796762960 C23 C 0.039422770 1.052535600 0.874715000 C24 C 0.086940620 0.983022450 0.875334440 C25 C -0.022283910 1.019284480 0.873846340 C26 C -0.143576080 0.948836120 0.872126790 C27 C 0.296319230 0.906754520 0.683552830 C28 C 0.287592490 0.905784610 1.072555640 C29 C -0.134845870 1.051011840 0.872297960 N1 N 0.247810250 0.766682720 0.722507470 N2 N 0.240843410 0.765917650 1.032179200 N3 N -0.095442460 0.881526980 0.872761890 H1 H 0.121811640 0.730193270 0.875674900 H2 H 0.238171050 0.691625740 0.722737990 H3 H 0.177426500 0.701961630 0.956334790 H4 H 0.231224450 0.690861940 1.031607000 H5 H 0.224893030 1.073047090 0.958994550 H6 H 0.181034140 0.702351340 0.796537140 H7 H 0.166155150 1.086977720 0.876464030 H8 H 0.003898490 0.761618720 0.874075360 H9 H 0.228569660 1.073449950 0.795550300 H10 H 0.047419950 1.134057930 0.874862850 H11 H -0.104199040 0.806174690 0.872602420 H12 H -0.173886900 1.102307980 0.871776740 H13 H 0.313264480 0.934832840 1.102710300 H14 H 0.323315770 0.935955030 0.654130960 H15 H 0.286460290 0.751124700 1.096876280 H16 H 0.296277410 0.752218370 0.659044980 H17 H -0.189032060 0.914591670 0.871476110 O1 O 0.288485030 1.069607740 0.719347280 O2 O -0.063330860 1.187316840 0.873348330 O3 O 0.281350040 1.068821850 1.036758050 #END data_TH1_02543 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 3/4-y,1/4+x,1/4+z 3 -x,1/2-y,+z 4 1/4+y,1/4-x,1/4+z 5 1/2+x,1/2+y,1/2+z 6 1/4-y,3/4+x,3/4+z 7 1/2-x,-y,1/2+z 8 3/4+y,3/4-x,3/4+z 9 -x,-y,-z 10 1/4+y,3/4-x,3/4-z 11 +x,1/2+y,-z 12 3/4-y,3/4+x,3/4-z 13 1/2-x,1/2-y,1/2-z 14 3/4+y,1/4-x,1/4-z 15 1/2+x,+y,1/2-z 16 1/4-y,1/4+x,1/4-z _cell_length_a 26.4436 _cell_length_b 26.4436 _cell_length_c 17.6304 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C -0.138161370 0.494835180 0.365658460 C2 C -0.087415780 0.313263390 0.533722560 C3 C -0.279882040 0.448101190 0.266807060 C4 C -0.111278600 0.452821610 0.492082350 C5 C -0.099180280 0.407840960 0.531007550 C6 C -0.366415040 0.507810390 0.278318490 C7 C -0.191325440 0.435463520 0.294508870 C8 C -0.327444430 0.429633450 0.231345330 C9 C -0.100105250 0.360946890 0.493267370 C10 C -0.278260290 0.494656190 0.305427910 C11 C -0.074286730 0.366170200 0.646360870 C12 C -0.113299880 0.359511070 0.415971300 C13 C -0.101596820 0.492873520 0.298639380 C14 C -0.232948430 0.511800830 0.338832020 C15 C -0.140159410 0.408641650 0.294600500 C16 C -0.125121040 0.403373490 0.377889830 C17 C -0.038430040 0.523303250 0.212077250 C18 C -0.124043070 0.450218580 0.416459030 C19 C -0.070003650 0.531263520 0.275408770 C20 C -0.190211140 0.482289480 0.333127180 C21 C -0.005997680 0.468024740 0.106243040 C22 C -0.235583660 0.418791650 0.261937970 C23 C -0.071817560 0.438349820 0.198205560 C24 C -0.102661700 0.446052360 0.260003330 C25 C -0.039121670 0.476856990 0.173101350 C26 C 0.024835930 0.554549850 0.126018820 C27 C -0.370543420 0.463452780 0.240409150 C28 C -0.074448430 0.319887750 0.613453180 C29 C 0.026014830 0.510823390 0.086051670 N1 N -0.321915600 0.523416220 0.310128320 N2 N -0.086192840 0.409134350 0.607080130 N3 N -0.006218450 0.561130580 0.187237090 H1 H -0.137326020 0.530966790 0.395446750 H2 H -0.320668690 0.556715650 0.337788650 H3 H -0.110452720 0.488819150 0.521732810 H4 H -0.085558250 0.442729390 0.633972400 H5 H -0.113664870 0.322821950 0.388551630 H6 H -0.232098540 0.547788060 0.368509190 H7 H -0.140997370 0.372564060 0.264859140 H8 H -0.069183270 0.567250020 0.305089680 H9 H -0.238078760 0.383140310 0.231821050 H10 H -0.071458930 0.403037720 0.166982240 H11 H -0.005786010 0.594334400 0.215209890 H12 H 0.051003190 0.506782680 0.037865920 H13 H -0.064851080 0.286598560 0.646058530 H14 H -0.406286520 0.452154250 0.215872850 H15 H -0.064750230 0.371835290 0.705503790 H16 H -0.398008730 0.533422170 0.285630380 H17 H 0.048336120 0.586747290 0.111873340 O1 O -0.329630860 0.389146120 0.197448690 O2 O -0.006059300 0.427802100 0.071490030 O3 O -0.088020630 0.272006440 0.501826190 #END data_TH1_02544 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,1/2+y,1/2-z 4 1/2-x,-y,1/2+z _cell_length_a 12.3535 _cell_length_b 10.8275 _cell_length_c 25.3501 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.234384980 0.047584760 0.838273650 C2 C 0.423749940 -0.424821450 0.782506430 C3 C 0.472004840 0.176021140 0.950254320 C4 C 0.298339510 -0.105116390 0.766074630 C5 C 0.344634730 -0.220796430 0.754095600 C6 C 0.563612060 0.410534560 0.942158520 C7 C 0.348885900 0.021753890 0.916533140 C8 C 0.553428320 0.214206590 0.990260360 C9 C 0.374865990 -0.302585680 0.794658230 C10 C 0.441399960 0.255952110 0.909087200 C11 C 0.405814890 -0.367229100 0.689293670 C12 C 0.358269410 -0.267351550 0.847475540 C13 C 0.139042670 0.010504820 0.873229940 C14 C 0.364094280 0.218782300 0.871372240 C15 C 0.289572290 -0.101902370 0.913975560 C16 C 0.313100290 -0.154482900 0.859241240 C17 C -0.045283520 0.005837580 0.903245680 C18 C 0.283094000 -0.073214750 0.818131840 C19 C 0.033434220 0.048848800 0.867403130 C20 C 0.318863350 0.102921480 0.875390700 C21 C -0.098864780 -0.121037620 0.982422000 C22 C 0.424347030 0.058191450 0.953309360 C23 C 0.092028520 -0.112606490 0.949314440 C24 C 0.168966850 -0.070716860 0.914370600 C25 C -0.016560030 -0.075069850 0.944386510 C26 C -0.230358310 0.002520010 0.932633630 C27 C 0.596585500 0.338224980 0.982687630 C28 C 0.436649490 -0.450103740 0.726387130 C29 C -0.208147780 -0.075331970 0.973029340 N1 N 0.488442680 0.371851080 0.906182060 N2 N 0.361089440 -0.255711950 0.702155520 N3 N -0.152207090 0.042629380 0.898497480 H1 H 0.211255410 0.110251270 0.806539660 H2 H 0.466422850 0.428894230 0.876693430 H3 H 0.275292310 -0.042666660 0.734477280 H4 H 0.339403470 -0.197041920 0.673195180 H5 H 0.382416640 -0.332378750 0.877784750 H6 H 0.341030870 0.281171680 0.839755900 H7 H 0.312675120 -0.164470400 0.945661460 H8 H 0.010423750 0.111276460 0.835791470 H9 H 0.449632600 -0.001151180 0.985469320 H10 H 0.111527040 -0.174929540 0.981402670 H11 H -0.172578230 0.100526410 0.869031010 H12 H -0.271766010 -0.105400940 0.999376760 H13 H 0.471807740 -0.537580290 0.714952280 H14 H 0.656217870 0.371481860 1.010508790 H15 H 0.414747770 -0.384383160 0.647423280 H16 H 0.594750780 0.502897710 0.935896660 H17 H -0.311032400 0.037439690 0.925036350 O1 O 0.581202740 0.145843230 1.026438470 O2 O -0.075428780 -0.191587860 1.018563280 O3 O 0.450676970 -0.497403110 0.817311600 #END data_TH1_02545 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 +z,+x,+y 3 +y,+z,+x 4 -x,-y,-z 5 -z,-x,-y 6 -y,-z,-x _cell_length_a 16.8234 _cell_length_b 16.8234 _cell_length_c 16.8234 _cell_angle_alpha 87.9656 _cell_angle_beta 87.9656 _cell_angle_gamma 87.9656 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.987912370 0.681199050 0.280351610 C2 C 0.715541580 0.786070310 0.097311740 C3 C 0.899836070 0.462446130 0.385534730 C4 C 0.930790060 0.731014060 0.145862040 C5 C 0.863132930 0.756196350 0.103369370 C6 C 0.988659700 0.319751410 0.377137480 C7 C 0.887259250 0.603465190 0.354232530 C8 C 0.865777850 0.389318710 0.423146100 C9 C 0.787318430 0.759604510 0.141506330 C10 C 0.975212640 0.460189920 0.346448840 C11 C 0.805797780 0.802622340 -0.019455510 C12 C 0.779864460 0.737491280 0.222816060 C13 C 0.983418130 0.737424830 0.349826230 C14 C 1.006932520 0.529903330 0.311001300 C15 C 0.848447470 0.686961390 0.352227780 C16 C 0.845831130 0.712895440 0.264382860 C17 C 1.030398710 0.831093870 0.440260350 C18 C 0.921625230 0.709750190 0.225371570 C19 C 1.044425970 0.781901910 0.374737610 C20 C 0.963028410 0.600380220 0.315168390 C21 C 0.939737970 0.886445690 0.548865120 C22 C 0.856396470 0.535365090 0.388798890 C23 C 0.894075390 0.788634390 0.452845330 C24 C 0.907658700 0.740586380 0.388908110 C25 C 0.955232870 0.834788970 0.479702660 C26 C 1.078696650 0.924830730 0.530189620 C27 C 0.916611880 0.317825710 0.415598220 C28 C 0.731264740 0.807253610 0.013615670 C29 C 1.007866150 0.931113380 0.570717900 N1 N 1.017821370 0.388342410 0.343330970 N2 N 0.870281060 0.777976560 0.023342890 N3 N 1.090472390 0.876575750 0.466829490 H1 H 1.046374850 0.678780050 0.250220320 H2 H 1.071743620 0.386865700 0.315334440 H3 H 0.989033630 0.728593490 0.115871320 H4 H 0.924584830 0.775487930 -0.003825950 H5 H 0.720690200 0.740763730 0.250435510 H6 H 1.065162970 0.527522220 0.280981740 H7 H 0.790072320 0.689370730 0.382311600 H8 H 1.102653580 0.779474680 0.344714710 H9 H 0.798562630 0.535115700 0.419324590 H10 H 0.836895900 0.792798670 0.484482670 H11 H 1.144209610 0.873839140 0.438519190 H12 H 1.000420980 0.969813770 0.620613870 H13 H 0.681448340 0.826978140 -0.021829200 H14 H 0.895187020 0.262603910 0.441727420 H15 H 0.818635260 0.818116150 -0.081514680 H16 H 1.027249510 0.267258650 0.370929870 H17 H 1.129970720 0.957541280 0.545546050 O1 O 0.800157950 0.390057020 0.457478530 O2 O 0.874622410 0.890468160 0.584059770 O3 O 0.648927730 0.789423360 0.129488850 #END data_TH1_02546 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 18.6243 _cell_length_b 13.9259 _cell_length_c 25.0256 _cell_angle_alpha 90.0 _cell_angle_beta 118.7836 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.006247930 0.414855250 0.568893630 C2 C -0.122196300 0.029289680 0.548402320 C3 C 0.243119820 0.379188510 0.727591750 C4 C -0.061550240 0.264503070 0.502708520 C5 C -0.092184370 0.170878190 0.499535990 C6 C 0.386413560 0.437035630 0.727605530 C7 C 0.095739100 0.363715660 0.674358370 C8 C 0.322660850 0.364721490 0.783920050 C9 C -0.090066740 0.127974240 0.551199680 C10 C 0.239710220 0.421114670 0.675243340 C11 C -0.155008930 0.028755090 0.440954070 C12 C -0.056886740 0.179839710 0.606224790 C13 C -0.041796400 0.471897600 0.593351200 C14 C 0.163941830 0.434502030 0.622082110 C15 C 0.010884230 0.337174400 0.665042780 C16 C -0.026956800 0.271223030 0.609406540 C17 C -0.125572830 0.599707930 0.597440770 C18 C -0.029455980 0.313476650 0.557185370 C19 C -0.084237920 0.555839850 0.569221590 C20 C 0.093171920 0.405913710 0.622100420 C21 C -0.166934610 0.604072480 0.679633100 C22 C 0.169745130 0.350709350 0.726204470 C23 C -0.079687530 0.472646970 0.673072590 C24 C -0.039304850 0.429733590 0.645592860 C25 C -0.123581270 0.558465650 0.649484540 C26 C -0.209494580 0.728403020 0.600684200 C27 C 0.393967340 0.397209430 0.779442560 C28 C -0.154807700 -0.016620450 0.488897150 C29 C -0.210025820 0.692518820 0.650796230 N1 N 0.312021110 0.449066220 0.676744770 N2 N -0.124855480 0.119653430 0.445452330 N3 N -0.168811800 0.684170580 0.574333780 H1 H 0.004307770 0.447416800 0.528588930 H2 H 0.309437710 0.479051770 0.639236460 H3 H -0.063468690 0.296962390 0.462573380 H4 H -0.126304710 0.150490320 0.408543510 H5 H -0.056137400 0.144798800 0.645169090 H6 H 0.161979590 0.466932440 0.581924780 H7 H 0.012827310 0.304658700 0.705287630 H8 H -0.086153670 0.588258290 0.529076960 H9 H 0.174445090 0.318663160 0.767244370 H10 H -0.079334940 0.442720140 0.713184980 H11 H -0.170153780 0.713555530 0.537091480 H12 H -0.242789170 0.729203850 0.670589590 H13 H -0.179110190 -0.088566170 0.483890060 H14 H 0.453701400 0.388656520 0.818933240 H15 H -0.178982140 -0.004188720 0.396407190 H16 H 0.438672380 0.461591730 0.723422780 H17 H -0.241146080 0.794002520 0.578633650 O1 O 0.326915540 0.328277810 0.830019250 O2 O -0.165910310 0.569249350 0.725054620 O3 O -0.120874400 -0.009374380 0.592946510 #END data_TH1_02547 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,+y,1/2-z 4 1/2-x,1/2-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,-y,1/2+z 8 1/2+x,1/2+y,1/2-z _cell_length_a 27.1544 _cell_length_b 21.2707 _cell_length_c 13.8006 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.749703520 0.392857890 0.031948830 C2 C 0.586979500 0.505217220 -0.178027530 C3 C 0.871695930 0.476936200 -0.120686850 C4 C 0.667220060 0.453966060 0.034721130 C5 C 0.628299030 0.480717770 -0.018886190 C6 C 0.947955090 0.536886470 -0.021968070 C7 C 0.794623270 0.420319450 -0.116300100 C8 C 0.912589140 0.504870990 -0.177977170 C9 C 0.627827810 0.477186010 -0.120724850 C10 C 0.871220370 0.480471000 -0.018848860 C11 C 0.551653430 0.537329610 -0.022030430 C12 C 0.666805920 0.446535830 -0.168515150 C13 C 0.749670170 0.325182280 -0.005106270 C14 C 0.832258470 0.453806590 0.034745720 C15 C 0.749706740 0.385693480 -0.156227480 C16 C 0.704824360 0.420401320 -0.116313500 C17 C 0.749637200 0.212491060 0.005376970 C18 C 0.704847700 0.424274470 -0.014071240 C19 C 0.749652280 0.271737060 0.051204560 C20 C 0.794595510 0.424195050 -0.014058580 C21 C 0.749622050 0.145705600 -0.145505600 C22 C 0.832682180 0.446368930 -0.168489500 C23 C 0.749654600 0.263388390 -0.151946220 C24 C 0.749671930 0.321252660 -0.107343850 C25 C 0.749637690 0.207921630 -0.096367140 C26 C 0.749614420 0.099705220 0.017556800 C27 C 0.950650190 0.535132320 -0.119930760 C28 C 0.548965180 0.535584310 -0.119994300 C29 C 0.749614920 0.092026240 -0.079870020 N1 N 0.909664080 0.510584090 0.027991790 N2 N 0.589896200 0.510923300 0.027942750 N3 N 0.749625620 0.157824920 0.059884160 H1 H 0.749703200 0.395863840 0.110831320 H2 H 0.909249060 0.513057330 0.100864030 H3 H 0.667234870 0.456951300 0.113294670 H4 H 0.590310080 0.513397940 0.100814890 H5 H 0.665361930 0.444623020 -0.246956110 H6 H 0.832242560 0.456789470 0.113319560 H7 H 0.749708840 0.382696690 -0.234991110 H8 H 0.749655290 0.274747670 0.129775810 H9 H 0.834134930 0.444443670 -0.246929160 H10 H 0.749658370 0.258277420 -0.230097930 H11 H 0.749625850 0.161205150 0.132674450 H12 H 0.749610490 0.045410800 -0.111171040 H13 H 0.518224870 0.556917260 -0.157441300 H14 H 0.981428540 0.556383680 -0.157366620 H15 H 0.523767080 0.559663240 0.022295310 H16 H 0.975872420 0.559149260 0.022367000 H17 H 0.749608300 0.060398830 0.067458080 O1 O 0.913666670 0.502295190 -0.266808210 O2 O 0.749637550 0.140735670 -0.234120000 O3 O 0.585907520 0.502649030 -0.266859320 #END data_TH1_02548 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 -x,-y,-z 4 +x,-y,1/2+z _cell_length_a 22.2894 _cell_length_b 11.8042 _cell_length_c 11.976 _cell_angle_alpha 90.0 _cell_angle_beta 87.217 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.334866100 0.820604270 0.423207420 C2 C 0.429369890 1.265783040 0.520039400 C3 C 0.160026560 0.914365130 0.314235250 C4 C 0.420465760 0.968101380 0.397851310 C5 C 0.441901500 1.077009990 0.423310740 C6 C 0.117743390 0.834042300 0.113777790 C7 C 0.238714640 0.921010520 0.445818170 C8 C 0.099303850 0.950160100 0.281903970 C9 C 0.407232080 1.150742990 0.492602060 C10 C 0.195655560 0.841552580 0.245633900 C11 C 0.519468970 1.218214740 0.403584770 C12 C 0.350737180 1.114302570 0.536273660 C13 C 0.320993080 0.771511180 0.539632620 C14 C 0.253168520 0.808143820 0.277128580 C15 C 0.269907700 0.955272440 0.551480970 C16 C 0.329742500 1.008039310 0.511511250 C17 C 0.322740420 0.634942690 0.688055790 C18 C 0.365010750 0.934823210 0.441824560 C19 C 0.339512470 0.667771200 0.577717460 C20 C 0.274034470 0.847847210 0.376166010 C21 C 0.269645700 0.673257740 0.874876480 C22 C 0.182590830 0.953524680 0.414946610 C23 C 0.269375700 0.812455900 0.717044110 C24 C 0.285700050 0.844635010 0.609375640 C25 C 0.287607920 0.706962750 0.758369190 C26 C 0.325060380 0.496968390 0.835533900 C27 C 0.081229580 0.903797170 0.175864950 C28 C 0.488412120 1.293191680 0.469604970 C29 C 0.291362990 0.562161350 0.907407290 N1 N 0.173330050 0.803156610 0.146570320 N2 N 0.497474510 1.113115770 0.380434200 N3 N 0.340611420 0.531172020 0.728950310 H1 H 0.362095320 0.764154120 0.369431460 H2 H 0.198899900 0.751062370 0.097613210 H3 H 0.447572850 0.911847520 0.344287120 H4 H 0.522204070 1.060220780 0.330867880 H5 H 0.325142610 1.173063460 0.589326540 H6 H 0.280306830 0.751916780 0.223590000 H7 H 0.242717780 1.011641060 0.605168240 H8 H 0.366631170 0.611559460 0.524128490 H9 H 0.154060040 1.009466360 0.465893320 H10 H 0.242359310 0.865944960 0.773252940 H11 H 0.365747370 0.479773400 0.678493040 H12 H 0.279797870 0.532713400 0.991223860 H13 H 0.507031500 1.375727860 0.486353350 H14 H 0.037488630 0.926681800 0.147642740 H15 H 0.563386140 1.237054660 0.365404960 H16 H 0.105093190 0.798776430 0.034801200 H17 H 0.341597610 0.414222780 0.858197100 O1 O 0.067562190 1.013610740 0.340559780 O2 O 0.239014970 0.734838950 0.937467050 O3 O 0.399807110 1.331323670 0.580260220 #END data_TH1_02549 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 3/4-y,1/4+x,1/4+z 3 -x,1/2-y,+z 4 1/4+y,1/4-x,1/4+z 5 1/2+x,1/2+y,1/2+z 6 1/4-y,3/4+x,3/4+z 7 1/2-x,-y,1/2+z 8 3/4+y,3/4-x,3/4+z 9 -x,-y,-z 10 1/4+y,3/4-x,3/4-z 11 +x,1/2+y,-z 12 3/4-y,3/4+x,3/4-z 13 1/2-x,1/2-y,1/2-z 14 3/4+y,1/4-x,1/4-z 15 1/2+x,+y,1/2-z 16 1/4-y,1/4+x,1/4-z _cell_length_a 30.9266 _cell_length_b 30.9266 _cell_length_c 15.3859 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.215161890 0.121562610 0.054126500 C2 C 0.401960040 0.133329370 0.030929390 C3 C 0.182256630 0.256823770 0.036368540 C4 C 0.286687700 0.096624460 -0.017652140 C5 C 0.332085970 0.100398360 -0.021347250 C6 C 0.120517120 0.286445370 -0.081435570 C7 C 0.222567430 0.197415660 0.098171520 C8 C 0.172521700 0.303892960 0.033800740 C9 C 0.354094310 0.129075800 0.034229000 C10 C 0.160916020 0.227651160 -0.019218100 C11 C 0.399773270 0.078858410 -0.084954610 C12 C 0.330150610 0.154011490 0.093699670 C13 C 0.207819320 0.111299300 0.150119890 C14 C 0.170398540 0.183081570 -0.016214590 C15 C 0.255066380 0.174810820 0.157555040 C16 C 0.285840300 0.150372040 0.097394950 C17 C 0.179636800 0.072935320 0.273425590 C18 C 0.264136760 0.121447590 0.041221330 C19 C 0.183118390 0.077965090 0.182612120 C20 C 0.200900600 0.168465420 0.041995120 C21 C 0.197621110 0.096524570 0.426020880 C22 C 0.213269350 0.240905170 0.095151610 C23 C 0.226058080 0.135257890 0.294972050 C24 C 0.229491180 0.140217840 0.206355760 C25 C 0.201053590 0.101507520 0.330141880 C26 C 0.151050720 0.034046810 0.395980550 C27 C 0.139847720 0.316195840 -0.029825690 C28 C 0.422898010 0.105789990 -0.033395610 C29 C 0.170799740 0.060373130 0.454060380 N1 N 0.130412880 0.243412510 -0.077000250 N2 N 0.355734590 0.075908620 -0.079819390 N3 N 0.155049190 0.039754300 0.308224270 H1 H 0.198434030 0.099242620 0.010766790 H2 H 0.115181910 0.222480710 -0.116712900 H3 H 0.270012660 0.074397020 -0.060831740 H4 H 0.339920100 0.055411820 -0.119527210 H5 H 0.348049430 0.175786170 0.135577220 H6 H 0.153744550 0.160837190 -0.059391870 H7 H 0.271768830 0.197099560 0.200844150 H8 H 0.166458000 0.055740070 0.139404640 H9 H 0.229124680 0.264194050 0.137064980 H10 H 0.242138490 0.156705650 0.340364330 H11 H 0.139752220 0.019348110 0.267521170 H12 H 0.167004780 0.055016970 0.523105760 H13 H 0.457720610 0.107391820 -0.039023610 H14 H 0.131317590 0.350017330 -0.034893560 H15 H 0.414758630 0.058156880 -0.133094830 H16 H 0.096178030 0.294971580 -0.129070900 H17 H 0.131005250 0.007032100 0.415580920 O1 O 0.190786460 0.329845760 0.081713620 O2 O 0.216036030 0.121107760 0.476548320 O3 O 0.421740750 0.158157980 0.078817430 #END data_TH1_02550 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 +x,-y,1/2+z 3 1/2+x,1/2+y,+z 4 1/2+x,1/2-y,1/2+z _cell_length_a 16.745 _cell_length_b 22.4034 _cell_length_c 13.5058 _cell_angle_alpha 90.0 _cell_angle_beta 124.1282 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.193536410 1.106787670 0.148525230 C2 C 0.193487430 1.333907110 -0.057547600 C3 C 0.433667310 1.021411860 0.169872520 C4 C 0.192875580 1.222305780 0.155404670 C5 C 0.192891340 1.276619820 0.102671020 C6 C 0.582655250 0.968744530 0.381141360 C7 C 0.282497890 1.075021220 0.062549740 C8 C 0.514176080 0.992763150 0.170767380 C9 C 0.193472260 1.276910010 -0.001135860 C10 C 0.432156630 1.022114590 0.273017070 C11 C 0.192371810 1.383963530 0.103278730 C12 C 0.194048540 1.222151400 -0.051778060 C13 C 0.106046730 1.075044090 0.043411540 C14 C 0.355441000 1.049401320 0.271143700 C15 C 0.194627050 1.106103800 -0.043322890 C16 C 0.194038090 1.169097770 -0.000429920 C17 C -0.043669290 1.021110680 -0.060800720 C18 C 0.193444430 1.169433770 0.103805150 C19 C 0.032157090 1.048720100 0.044341890 C20 C 0.281857110 1.075411900 0.166750690 C21 C -0.123571780 0.991431070 -0.276645110 C22 C 0.357430420 1.048365960 0.064542730 C23 C 0.032520880 1.047689730 -0.163397530 C24 C 0.106590170 1.074654790 -0.060858690 C25 C -0.044001300 1.020409990 -0.165237730 C26 C -0.193595670 0.967096720 -0.163437780 C27 C 0.588493310 0.966511380 0.285165070 C28 C 0.192912050 1.387372060 0.003530510 C29 C -0.198284190 0.964848170 -0.266798850 N1 N 0.507284390 0.995554530 0.376541690 N2 N 0.192348150 1.330577660 0.152322500 N3 N -0.119066740 0.994223300 -0.062875220 H1 H 0.193083740 1.107074540 0.228950330 H2 H 0.506055410 0.996108830 0.450239370 H3 H 0.192427810 1.222571430 0.235516360 H4 H 0.191938560 1.330264580 0.226603490 H5 H 0.194498160 1.223892590 -0.131673770 H6 H 0.354959750 1.049698010 0.351231680 H7 H 0.195086900 1.105817700 -0.123620860 H8 H 0.031731360 1.049010240 0.124468810 H9 H 0.360720540 1.047067750 -0.013330510 H10 H 0.030150880 1.046383360 -0.245241730 H11 H -0.118681590 0.994777070 0.011954930 H12 H -0.258204980 0.943047690 -0.344855450 H13 H 0.192919840 1.430296160 -0.033112820 H14 H 0.649068510 0.944974110 0.291643320 H15 H 0.191926800 1.423185770 0.149862540 H16 H 0.637155270 0.949495300 0.466843290 H17 H -0.248407600 0.947605690 -0.154423760 O1 O 0.516818920 0.991698530 0.081777500 O2 O -0.125156120 0.990332140 -0.368600120 O3 O 0.194020310 1.335097120 -0.148039700 #END data_TH1_02551 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,1/2+y,1/2-z 4 1/2-x,-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,1/2-y,1/2+z 8 1/2+x,+y,1/2-z _cell_length_a 16.1487 _cell_length_b 29.0858 _cell_length_c 11.0705 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.476036850 0.909017840 0.424702380 C2 C 0.565492970 0.756420080 0.735617790 C3 C 0.242176340 0.946927550 0.584537990 C4 C 0.584240800 0.869329540 0.562343810 C5 C 0.603689710 0.831664420 0.637339360 C6 C 0.207729650 1.037577130 0.648986400 C7 C 0.336944410 0.891233820 0.500386210 C8 C 0.160257040 0.957520190 0.639205840 C9 C 0.545680470 0.796310200 0.656728880 C10 C 0.301363700 0.981697190 0.565432730 C11 C 0.700945790 0.792820160 0.766370920 C12 C 0.467793850 0.799034740 0.600170900 C13 C 0.450456450 0.885019830 0.307765730 C14 C 0.378843520 0.971261480 0.513506620 C15 C 0.367719040 0.844122680 0.459081050 C16 C 0.448702610 0.835770880 0.526949820 C17 C 0.449204820 0.869503750 0.094720570 C18 C 0.507522710 0.871042710 0.508226990 C19 C 0.479289640 0.895034940 0.193698220 C20 C 0.395827840 0.926474250 0.481683140 C21 C 0.358421380 0.807143630 0.008327770 C22 C 0.261353940 0.901483370 0.551073160 C23 C 0.362313870 0.824871140 0.229666390 C24 C 0.391604150 0.849755540 0.326374590 C25 C 0.390595460 0.834297580 0.112010030 C26 C 0.448906750 0.854552200 -0.118934800 C27 C 0.148116320 1.005791050 0.669779920 C28 C 0.648032290 0.757709680 0.788764360 C29 C 0.392570310 0.820281680 -0.108546540 N1 N 0.282314770 1.026386910 0.598461350 N2 N 0.680280570 0.828894730 0.693142010 N3 N 0.476917330 0.878706040 -0.021170560 H1 H 0.521441990 0.936222620 0.410295680 H2 H 0.324756870 1.051211380 0.584707350 H3 H 0.629448700 0.896435620 0.547972440 H4 H 0.721691050 0.854231460 0.679146850 H5 H 0.424510120 0.771271920 0.616931140 H6 H 0.424089680 0.998348270 0.499139800 H7 H 0.322380400 0.816960780 0.473474130 H8 H 0.524512550 0.922137230 0.179378240 H9 H 0.214464990 0.875508290 0.566957990 H10 H 0.317186900 0.797560080 0.239956530 H11 H 0.518854400 0.903912550 -0.033332520 H12 H 0.371616160 0.801807900 -0.187632610 H13 H 0.666210680 0.729651680 0.847136210 H14 H 0.089731820 1.015725480 0.709905650 H15 H 0.762503520 0.794369470 0.805019380 H16 H 0.199836840 1.073589690 0.671089900 H17 H 0.474967790 0.864794650 -0.204982010 O1 O 0.107837300 0.927686550 0.656623590 O2 O 0.307292450 0.776322650 0.021533000 O3 O 0.515748490 0.725259630 0.753682060 #END data_TH1_02552 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 3/4-y,1/4+x,1/4+z 3 -x,1/2-y,+z 4 1/4+y,1/4-x,1/4+z 5 1/2+x,1/2+y,1/2+z 6 1/4-y,3/4+x,3/4+z 7 1/2-x,-y,1/2+z 8 3/4+y,3/4-x,3/4+z 9 -x,-y,-z 10 1/4+y,3/4-x,3/4-z 11 +x,1/2+y,-z 12 3/4-y,3/4+x,3/4-z 13 1/2-x,1/2-y,1/2-z 14 3/4+y,1/4-x,1/4-z 15 1/2+x,+y,1/2-z 16 1/4-y,1/4+x,1/4-z _cell_length_a 18.4336 _cell_length_b 18.4336 _cell_length_c 41.5835 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.264941150 0.412913610 0.484582420 C2 C 0.144597820 0.617486930 0.576129410 C3 C 0.456780060 0.530118900 0.455765410 C4 C 0.213205460 0.438667560 0.541351880 C5 C 0.184138270 0.490015270 0.562929520 C6 C 0.593176840 0.464832440 0.456179700 C7 C 0.327772980 0.521765710 0.465236740 C8 C 0.520555410 0.573774560 0.445518060 C9 C 0.175196650 0.562855260 0.553584230 C10 C 0.464629910 0.457406960 0.465491230 C11 C 0.135611750 0.518041790 0.615155940 C12 C 0.195697650 0.583857080 0.522343980 C13 C 0.214692150 0.421231830 0.455602770 C14 C 0.403774550 0.416516570 0.475156330 C15 C 0.248975160 0.547214800 0.466718590 C16 C 0.224079130 0.533816940 0.501252450 C17 C 0.135219270 0.382808660 0.413133390 C18 C 0.232769080 0.460838070 0.510940900 C19 C 0.179967150 0.365833900 0.439583920 C20 C 0.336405600 0.448794880 0.474946530 C21 C 0.079041610 0.473792680 0.375349780 C22 C 0.387229550 0.561591160 0.455809910 C23 C 0.162293110 0.510654450 0.420062910 C24 C 0.205991340 0.494188500 0.445882930 C25 C 0.126091100 0.455233100 0.403207710 C26 C 0.055789080 0.343129700 0.370759780 C27 C 0.589380230 0.534928380 0.446560140 C28 C 0.125601570 0.588861540 0.607696970 C29 C 0.044701930 0.411577000 0.359985250 N1 N 0.533143590 0.426583300 0.465423320 N2 N 0.163930520 0.469510920 0.593691100 N3 N 0.099530110 0.328381820 0.396497820 H1 H 0.271637080 0.356615860 0.492071450 H2 H 0.538634490 0.374547430 0.472391190 H3 H 0.219886300 0.382585840 0.548802090 H4 H 0.170380100 0.417364560 0.600327330 H5 H 0.188134960 0.640327540 0.515889440 H6 H 0.410418210 0.360438110 0.482617970 H7 H 0.242294660 0.603428730 0.459241910 H8 H 0.186652240 0.309762350 0.447048410 H9 H 0.383004900 0.617669570 0.448189860 H10 H 0.154148290 0.565846560 0.411821880 H11 H 0.106140230 0.276597910 0.403641390 H12 H 0.009777440 0.421487560 0.339552610 H13 H 0.103071840 0.625929540 0.625210550 H14 H 0.637870190 0.563732030 0.439390740 H15 H 0.121818590 0.495788420 0.638475870 H16 H 0.643807960 0.435083890 0.457110820 H17 H 0.030749420 0.296240350 0.359657290 O1 O 0.514834320 0.637249750 0.436963980 O2 O 0.070405540 0.536598040 0.366318250 O3 O 0.136398600 0.681252460 0.568439570 #END data_TH1_02553 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 8.7884 _cell_length_b 16.9256 _cell_length_c 26.4961 _cell_angle_alpha 90.0 _cell_angle_beta 50.1371 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.191752360 0.317729470 0.838072170 C2 C 0.710522180 0.157620220 0.869218430 C3 C 0.599232630 0.353125320 0.628021260 C4 C 0.256653990 0.199459720 0.884053870 C5 C 0.386880910 0.162307970 0.890564590 C6 C 0.501883600 0.309272490 0.550385950 C7 C 0.508732610 0.362038510 0.735276610 C8 C 0.746912010 0.367088990 0.555925480 C9 C 0.571966340 0.196251990 0.862669950 C10 C 0.414045010 0.318570240 0.656825580 C11 C 0.457623590 0.054304010 0.931684370 C12 C 0.625586450 0.267941730 0.828092880 C13 C 0.172825220 0.400206580 0.865011290 C14 C 0.275121100 0.305614380 0.725249020 C15 C 0.533020360 0.381685670 0.786045310 C16 C 0.498678160 0.304283970 0.821686530 C17 C 0.006825530 0.515925150 0.931345350 C18 C 0.313233720 0.269571180 0.849941190 C19 C -0.001548890 0.439699870 0.911762400 C20 C 0.323286920 0.327290550 0.763578900 C21 C 0.201122150 0.631588800 0.923869090 C22 C 0.644136940 0.374642010 0.668485820 C23 C 0.366077820 0.509392610 0.855940820 C24 C 0.358190410 0.434993630 0.836765510 C25 C 0.190439660 0.551238460 0.903606460 C26 C -0.162456790 0.631241610 0.998227900 C27 C 0.682417460 0.342213150 0.519600400 C28 C 0.637560530 0.083778310 0.906076690 C29 C 0.009072550 0.668541420 0.973518110 N1 N 0.370277940 0.297454880 0.616878020 N2 N 0.334539190 0.091744900 0.924550770 N3 N -0.165774490 0.557251050 0.978237760 H1 H 0.048698220 0.290917240 0.859879080 H2 H 0.237681710 0.272739540 0.637592970 H3 H 0.114150250 0.172771630 0.905765810 H4 H 0.202038980 0.067560480 0.944466800 H5 H 0.769074910 0.292540880 0.807195200 H6 H 0.132610250 0.278908960 0.746991970 H7 H 0.675865140 0.408453760 0.764266950 H8 H -0.144016730 0.412978120 0.933470800 H9 H 0.787935400 0.401114290 0.644806500 H10 H 0.505034970 0.538208720 0.835528410 H11 H -0.296992080 0.531870140 0.998019990 H12 H 0.006800670 0.727095540 0.990335600 H13 H 0.731565340 0.052753730 0.912561580 H14 H 0.783273480 0.350780890 0.466903230 H15 H 0.400907160 -0.000450450 0.959213000 H16 H 0.451387450 0.290429150 0.524228430 H17 H -0.306512090 0.657747910 1.035131940 O1 O 0.909181880 0.397120840 0.529877490 O2 O 0.359756290 0.663399310 0.900250430 O3 O 0.872559550 0.186263760 0.845235540 #END data_TH1_02554 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 18.2587 _cell_length_b 17.3229 _cell_length_c 35.698 _cell_angle_alpha 90.0 _cell_angle_beta 36.1655 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.247212160 0.445353480 0.013168950 C2 C 0.187786010 0.753127490 -0.023654560 C3 C -0.124489920 0.358439840 0.151262460 C4 C 0.323050740 0.552322360 -0.063370210 C5 C 0.305549530 0.627456920 -0.070386110 C6 C -0.168488040 0.216934260 0.134705130 C7 C 0.021032930 0.454683230 0.112795160 C8 C -0.255021250 0.332055480 0.200803730 C9 C 0.207160170 0.673805200 -0.016844520 C10 C -0.024814840 0.313316200 0.097067880 C11 C 0.370440610 0.729424840 -0.138490520 C12 C 0.126226860 0.644127970 0.043957890 C13 C 0.253769060 0.460346050 0.052585700 C14 C 0.098598380 0.338898750 0.050394350 C15 C 0.064629420 0.529848970 0.112895520 C16 C 0.143162620 0.570808850 0.050896300 C17 C 0.336456640 0.452797090 0.080802830 C18 C 0.242344100 0.524866810 -0.003265250 C19 C 0.344052090 0.433665410 0.039343380 C20 C 0.120281640 0.408807650 0.058598060 C21 C 0.229199840 0.519013030 0.178994080 C22 C -0.099359800 0.429620280 0.158301500 C23 C 0.147335100 0.524870580 0.147188580 C24 C 0.154594270 0.506252110 0.106778980 C25 C 0.238184400 0.498466400 0.134930540 C26 C 0.420878490 0.444469050 0.108175450 C27 C -0.268469930 0.257489300 0.187887460 C28 C 0.277777370 0.776941770 -0.089019930 C29 C 0.328893140 0.488116190 0.160993580 N1 N -0.049835040 0.243294190 0.090270600 N2 N 0.385028740 0.656811560 -0.130160670 N3 N 0.425719490 0.426888790 0.068865030 H1 H 0.323746770 0.409932170 -0.028635970 H2 H 0.021627160 0.211100250 0.051455860 H3 H 0.399270740 0.517019980 -0.104998320 H4 H 0.455361980 0.623545830 -0.168404570 H5 H 0.051396280 0.681246070 0.084211890 H6 H 0.174862000 0.303635930 0.008745640 H7 H -0.011795260 0.565214710 0.154637280 H8 H 0.420269610 0.398379970 -0.002299250 H9 H -0.178122900 0.462991770 0.200554710 H10 H 0.072871610 0.559904900 0.189245980 H11 H 0.495953880 0.394217920 0.030107910 H12 H 0.327638030 0.501019040 0.191152800 H13 H 0.268690420 0.834087360 -0.097159410 H14 H -0.361206150 0.235079020 0.222159740 H15 H 0.438164030 0.746106490 -0.187367550 H16 H -0.176645790 0.161451070 0.124299300 H17 H 0.495709700 0.421018150 0.094039890 O1 O -0.343192650 0.370571850 0.248381500 O2 O 0.144223300 0.558744130 0.226443090 O3 O 0.102533970 0.794423890 0.022440060 #END data_TH1_02555 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,-y,1/2-z 3 -x,1/2+y,1/2-z 4 1/2-x,1/2-y,+z 5 -x,-y,-z 6 1/2-x,+y,1/2+z 7 +x,1/2-y,1/2+z 8 1/2+x,1/2+y,-z _cell_length_a 49.9585 _cell_length_b 11.7832 _cell_length_c 13.218 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.916721140 0.185257940 0.561827040 C2 C 0.943923160 -0.292572280 0.584022800 C3 C 0.967327760 0.315141090 0.799566700 C4 C 0.931794440 0.001064650 0.471356890 C5 C 0.938263360 -0.115024760 0.479816900 C6 C 1.001249580 0.499460860 0.767354820 C7 C 0.934274040 0.184183920 0.735101940 C8 C 0.984212890 0.355431200 0.884968000 C9 C 0.937148500 -0.170183450 0.574173280 C10 C 0.968326320 0.368414570 0.704335360 C11 C 0.952221700 -0.289236770 0.401069220 C12 C 0.929476570 -0.107831820 0.660220350 C13 C 0.888816290 0.188917800 0.608974260 C14 C 0.952222320 0.329505340 0.623891710 C15 C 0.914505010 0.085300730 0.737107350 C16 C 0.923157010 0.005478070 0.652107330 C17 C 0.842064060 0.234374880 0.620790320 C18 C 0.924356120 0.059844810 0.556898780 C19 C 0.866437780 0.238434910 0.567129740 C20 C 0.935467830 0.238447760 0.639846400 C21 C 0.814985790 0.175757610 0.772981020 C22 C 0.950005420 0.222279130 0.813529950 C23 C 0.863790620 0.130738120 0.756474590 C24 C 0.887596860 0.134623460 0.704212470 C25 C 0.840577320 0.180572830 0.715693580 C26 C 0.795267090 0.280809770 0.631065920 C27 C 1.001249150 0.452085220 0.860715710 C28 C 0.951556460 -0.347327240 0.489454260 C29 C 0.792474280 0.230457810 0.722573460 N1 N 0.985393490 0.459778830 0.690821140 N2 N 0.945826270 -0.176598330 0.395274940 N3 N 0.819187520 0.283353530 0.580851830 H1 H 0.917651350 0.227160560 0.488350920 H2 H 0.986075480 0.497770900 0.622618070 H3 H 0.932719190 0.042836400 0.398184230 H4 H 0.946611760 -0.136957520 0.327837780 H5 H 0.928818300 -0.152753810 0.731744720 H6 H 0.953142280 0.371216960 0.550690830 H7 H 0.913578330 0.043463170 0.810473520 H8 H 0.867371590 0.280172980 0.493943430 H9 H 0.949701690 0.183125740 0.887732620 H10 H 0.861985470 0.089984090 0.829680810 H11 H 0.820297310 0.321806720 0.512934970 H12 H 0.773278650 0.229868970 0.760405110 H13 H 0.956730720 -0.436423250 0.491575340 H14 H 1.014028790 0.485425570 0.919697100 H15 H 0.957837960 -0.328468390 0.330064200 H16 H 1.013766000 0.571289900 0.747927980 H17 H 0.778775680 0.321864090 0.592453960 O1 O 0.983634520 0.310101190 0.968551690 O2 O 0.813282410 0.129278350 0.855840490 O3 O 0.943081030 -0.342182210 0.665619160 #END data_TH1_02556 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,+y,1/2-z 4 1/2-x,1/2-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,-y,1/2+z 8 1/2+x,1/2+y,1/2-z _cell_length_a 10.3132 _cell_length_b 24.7678 _cell_length_c 28.1553 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.490336720 0.777441360 0.506088290 C2 C 0.267609190 0.987288150 0.547266040 C3 C 0.757129250 0.763686370 0.623470030 C4 C 0.286654770 0.837093500 0.517989650 C5 C 0.236189990 0.888733650 0.528120740 C6 C 0.762517480 0.672040780 0.680903930 C7 C 0.665087890 0.811752660 0.556874360 C8 C 0.851667060 0.761694810 0.663309810 C9 C 0.319702680 0.932645970 0.536551610 C10 C 0.671916940 0.720430360 0.614703170 C11 C 0.051638540 0.946613730 0.539681220 C12 C 0.454596960 0.924340230 0.534742390 C13 C 0.579186190 0.789295170 0.463945800 C14 C 0.582676870 0.722750680 0.576818590 C15 C 0.646777230 0.857937930 0.521543590 C16 C 0.504023890 0.873967320 0.524861660 C17 C 0.669575950 0.777971250 0.385977630 C18 C 0.419086760 0.830212390 0.516459940 C19 C 0.581085360 0.761845610 0.421418850 C20 C 0.580057610 0.768033570 0.548456150 C21 C 0.848504530 0.838823000 0.356751040 C22 C 0.752126940 0.809416140 0.593865370 C23 C 0.750511370 0.848711370 0.437684980 C24 C 0.664214080 0.833027290 0.472317480 C25 C 0.754768840 0.821453200 0.393859350 C26 C 0.758713160 0.765904860 0.307765230 C27 C 0.847055680 0.712200610 0.691258490 C28 C 0.126517950 0.990503660 0.548119390 C29 C 0.843187770 0.807341260 0.313060500 N1 N 0.677063080 0.675481640 0.643898590 N2 N 0.103484150 0.897027380 0.529936170 N3 N 0.673996210 0.751218980 0.342815550 H1 H 0.424757200 0.743697090 0.499611680 H2 H 0.616002920 0.644577280 0.637560330 H3 H 0.221367040 0.803470360 0.511537730 H4 H 0.043909040 0.865548950 0.523894890 H5 H 0.516276110 0.958961410 0.541400680 H6 H 0.517335890 0.689148580 0.570354050 H7 H 0.712257080 0.891630400 0.528014220 H8 H 0.515756060 0.728233180 0.414980260 H9 H 0.819009590 0.842029440 0.601549540 H10 H 0.817359770 0.882011230 0.442648800 H11 H 0.612950680 0.720117260 0.337252760 H12 H 0.909031000 0.817978140 0.284663500 H13 H 0.082577210 1.029197750 0.555731400 H14 H 0.913476090 0.708270820 0.720783880 H15 H -0.053312080 0.948221600 0.540156590 H16 H 0.757673460 0.634985010 0.701259200 H17 H 0.753350180 0.742061780 0.275573890 O1 O 0.926739070 0.798997810 0.671539610 O2 O 0.923598850 0.876623220 0.362946040 O3 O 0.338821210 1.026080900 0.554733440 #END data_TH1_02557 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,+z 3 1/4-x,1/4+y,1/4+z 4 1/4+x,1/4-y,1/4+z 5 +x,1/2+y,1/2+z 6 -x,1/2-y,1/2+z 7 1/4-x,3/4+y,3/4+z 8 1/4+x,3/4-y,3/4+z 9 1/2+x,+y,1/2+z 10 1/2-x,-y,1/2+z 11 3/4-x,1/4+y,3/4+z 12 3/4+x,1/4-y,3/4+z 13 1/2+x,1/2+y,+z 14 1/2-x,1/2-y,+z 15 3/4-x,3/4+y,1/4+z 16 3/4+x,3/4-y,1/4+z _cell_length_a 11.3129 _cell_length_b 42.9821 _cell_length_c 23.1465 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.370250180 0.616749280 0.635436860 C2 C 0.814152820 0.550529680 0.659650030 C3 C 0.495443530 0.711230640 0.649860660 C4 C 0.516810210 0.575347120 0.596992410 C5 C 0.625423550 0.559752000 0.604351900 C6 C 0.434254830 0.756363470 0.568713830 C7 C 0.482475680 0.658144030 0.683493290 C8 C 0.541788630 0.743339310 0.657550340 C9 C 0.699420830 0.566823050 0.651439250 C10 C 0.422241250 0.703599260 0.602778390 C11 C 0.765780340 0.521696380 0.571256400 C12 C 0.663545920 0.589722380 0.691195780 C13 C 0.310341460 0.611076880 0.693639620 C14 C 0.378781410 0.673076650 0.595918650 C15 C 0.505417830 0.630252620 0.722833150 C16 C 0.557572020 0.604967890 0.684080580 C17 C 0.155122220 0.596120780 0.758730950 C18 C 0.484084650 0.597643490 0.636607240 C19 C 0.197297890 0.600053750 0.701875370 C20 C 0.409034730 0.650789730 0.636019130 C21 C 0.183785970 0.599281380 0.866567840 C22 C 0.524807020 0.687947140 0.690120280 C23 C 0.342420540 0.614553950 0.796606290 C24 C 0.383730550 0.618408700 0.741145650 C25 C 0.227297630 0.603333840 0.806415220 C26 C -0.001532170 0.581029010 0.823132720 C27 C 0.504953260 0.765236270 0.612970370 C28 C 0.840986190 0.527381850 0.615545870 C29 C 0.063265690 0.587521670 0.870837200 N1 N 0.393499330 0.726561760 0.563227890 N2 N 0.660975700 0.537211190 0.565290220 N3 N 0.041863880 0.585086280 0.768517140 H1 H 0.313591240 0.611089690 0.598799170 H2 H 0.341107020 0.721049670 0.529572480 H3 H 0.460348900 0.569717530 0.560503610 H4 H 0.607893160 0.532190240 0.531628160 H5 H 0.722499510 0.594629840 0.726972760 H6 H 0.322342450 0.667428540 0.559431410 H7 H 0.561995930 0.635905330 0.759412760 H8 H 0.140881330 0.594420530 0.665371980 H9 H 0.581324680 0.694568660 0.725883980 H10 H 0.395765790 0.619895630 0.834224000 H11 H -0.009627500 0.579940150 0.734333860 H12 H 0.026421850 0.584067590 0.913474630 H13 H 0.923279120 0.514715820 0.619075090 H14 H 0.535765010 0.788996330 0.616112170 H15 H 0.784192020 0.504588660 0.538094050 H16 H 0.405972570 0.772298370 0.535198430 H17 H -0.091194910 0.572276720 0.825447710 O1 O 0.605750930 0.750452180 0.698300530 O2 O 0.245341470 0.605448350 0.908711060 O3 O 0.879920410 0.556370410 0.700410980 #END data_TH1_02558 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 29.8784 _cell_length_b 10.341 _cell_length_c 30.779 _cell_angle_alpha 90.0 _cell_angle_beta 39.5153 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.033518140 0.092899690 0.621673330 C2 C 0.294082300 0.037643700 0.522751490 C3 C -0.069627200 -0.262130770 0.735743930 C4 C 0.124576060 0.189067280 0.607083890 C5 C 0.188169300 0.172001350 0.582326170 C6 C -0.207025020 -0.263324110 0.870257950 C7 C 0.030111390 -0.142491970 0.633713000 C8 C -0.101899790 -0.388101670 0.771974900 C9 C 0.226948360 0.056736850 0.549078410 C10 C -0.107254940 -0.145629430 0.768268420 C11 C 0.274924900 0.254846890 0.566943200 C12 C 0.201377640 -0.041557700 0.540836870 C13 C 0.056404270 0.066962770 0.557762000 C14 C -0.076133130 -0.026730880 0.733417460 C15 C 0.104196770 -0.121072130 0.560408800 C16 C 0.139319770 -0.025073050 0.564969910 C17 C 0.067741820 0.106493880 0.472709520 C18 C 0.100889920 0.091156700 0.598260860 C19 C 0.042763400 0.144565820 0.532609610 C20 C -0.008256370 -0.026196820 0.666966480 C21 C 0.132657790 -0.050168870 0.375837110 C22 C -0.000349940 -0.258448720 0.667806880 C23 C 0.119150540 -0.086281990 0.465988710 C24 C 0.094809480 -0.049280670 0.524447520 C25 C 0.106051940 -0.009026280 0.439039670 C26 C 0.078451160 0.147979580 0.388092730 C27 C -0.173772370 -0.378720200 0.841972930 C28 C 0.314724090 0.146488550 0.534540040 C29 C 0.115580660 0.038166520 0.353268190 N1 N -0.175421310 -0.149557940 0.835128970 N2 N 0.213456430 0.268549810 0.590376380 N3 N 0.054925980 0.182318710 0.446073620 H1 H 0.003888430 0.182593530 0.647357950 H2 H -0.202248150 -0.066081600 0.858301370 H3 H 0.095045190 0.278392230 0.632672530 H4 H 0.185621300 0.350941490 0.614184940 H5 H 0.232453080 -0.129122760 0.515031120 H6 H -0.105626410 0.062635170 0.758980770 H7 H 0.133779040 -0.210634270 0.534767880 H8 H 0.013244340 0.233897400 0.558208350 H9 H 0.027203670 -0.349798100 0.644211220 H10 H 0.148788890 -0.174629480 0.438876690 H11 H 0.027502290 0.264936860 0.470249250 H12 H 0.133462620 0.013654080 0.307550900 H13 H 0.363110610 0.138568610 0.516593020 H14 H -0.200198650 -0.467072000 0.871100450 H15 H 0.289409630 0.336689490 0.576154500 H16 H -0.260403250 -0.254443040 0.922172910 H17 H 0.065265910 0.214773100 0.372110380 O1 O -0.069952330 -0.490713740 0.744509150 O2 O 0.166139170 -0.150559900 0.345749450 O3 O 0.328643290 -0.062159600 0.493644540 #END data_TH1_02559 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 11.1599 _cell_length_b 20.9002 _cell_length_c 16.1953 _cell_angle_alpha 90.0 _cell_angle_beta 81.0281 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.776341940 0.443507650 0.745538950 C2 C 0.998180890 0.642837960 0.523551220 C3 C 0.460627700 0.403567860 0.630753540 C4 C 0.966183170 0.488536310 0.650972420 C5 C 1.016847510 0.537947090 0.597312460 C6 C 0.400851020 0.279032100 0.590912270 C7 C 0.594861150 0.476008390 0.688132840 C8 C 0.350449700 0.393325510 0.591289750 C9 C 0.945747600 0.590445090 0.580032280 C10 C 0.533611450 0.351795070 0.647834050 C11 C 1.189216720 0.582709920 0.508439210 C12 C 0.823095410 0.593006610 0.617083950 C13 C 0.724274440 0.480758950 0.824144700 C14 C 0.637879910 0.362064560 0.685285670 C15 C 0.642976830 0.540018550 0.714605570 C16 C 0.773491990 0.544824190 0.669468960 C17 C 0.687613020 0.506503580 0.970420770 C18 C 0.845896080 0.492372850 0.686306170 C19 C 0.742512080 0.467176690 0.904455550 C20 C 0.667367290 0.423595910 0.704956230 C21 C 0.556880600 0.600685260 1.023640790 C22 C 0.493123530 0.465894150 0.651580080 C23 C 0.598296700 0.571537340 0.871845370 C24 C 0.651801660 0.533204230 0.807385830 C25 C 0.615235320 0.558877840 0.954584620 C26 C 0.652071540 0.531414000 1.117181340 C27 C 0.326836660 0.326666930 0.572839940 C28 C 1.125912380 0.634469300 0.489242880 C29 C 0.581475130 0.582474190 1.106239880 N1 N 0.501404610 0.290513940 0.627265350 N2 N 1.137514850 0.535549900 0.560743210 N3 N 0.704109970 0.494158350 1.051909330 H1 H 0.832246870 0.403049290 0.758502870 H2 H 0.553756340 0.253539590 0.639543980 H3 H 1.021835580 0.448227260 0.663900100 H4 H 1.188218330 0.497939850 0.573191340 H5 H 0.770796330 0.634049630 0.602518330 H6 H 0.693592740 0.321779580 0.698210090 H7 H 0.587154410 0.580413300 0.701655650 H8 H 0.798196270 0.426870860 0.917347880 H9 H 0.435058960 0.504719570 0.637629240 H10 H 0.542070020 0.612204720 0.861728650 H11 H 0.755933040 0.456657510 1.063096930 H12 H 0.541565410 0.611021500 1.159157030 H13 H 1.169402080 0.670980210 0.447643080 H14 H 0.247942860 0.316040160 0.544059270 H15 H 1.284156570 0.575673900 0.483572200 H16 H 0.384777320 0.229236920 0.577669300 H17 H 0.671359170 0.517155290 1.178055870 O1 O 0.285667620 0.437838250 0.575878990 O2 O 0.493426370 0.646561510 1.011117060 O3 O 0.937676610 0.688996600 0.507686390 #END data_TH1_02560 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,1/2+z 3 1/2-x,+y,1/2+z 4 1/2+x,-y,+z _cell_length_a 24.5169 _cell_length_b 15.0345 _cell_length_c 10.578 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.782985680 0.581792260 0.086936820 C2 C 0.798158840 0.282278250 -0.256762730 C3 C 0.793527030 0.797891350 -0.180227510 C4 C 0.744343780 0.431736040 0.006692340 C5 C 0.749405210 0.360042200 -0.078435800 C6 C 0.717748050 0.936115270 -0.180192420 C7 C 0.825916790 0.659876070 -0.090649310 C8 C 0.799669170 0.870231490 -0.275031450 C9 C 0.792401760 0.357538940 -0.166531630 C10 C 0.750525070 0.798684970 -0.092081940 C11 C 0.715897000 0.220513040 -0.157989600 C12 C 0.830385300 0.427697910 -0.168600910 C13 C 0.839041890 0.582396020 0.149988350 C14 C 0.745099920 0.729745550 -0.002591160 C15 C 0.862826390 0.578756960 -0.074981400 C16 C 0.825508360 0.497726490 -0.085591060 C17 C 0.903430180 0.584661080 0.321029010 C18 C 0.782140310 0.499421310 0.002410830 C19 C 0.848986120 0.584333100 0.278082050 C20 C 0.782547330 0.661478580 -0.002648610 C21 C 1.004602220 0.583358590 0.278651560 C22 C 0.831148940 0.727220450 -0.177921190 C23 C 0.935554090 0.581065910 0.104158790 C24 C 0.882442530 0.580747650 0.062070170 C25 C 0.947022340 0.583030960 0.234479050 C26 C 0.967195580 0.586975000 0.493757010 C27 C 0.758120720 0.939360950 -0.267471310 C28 C 0.756242950 0.214037930 -0.244971250 C29 C 1.010948750 0.585477050 0.415612300 N1 N 0.713563180 0.868318990 -0.094584850 N2 N 0.712080260 0.290914230 -0.076642380 N3 N 0.914841060 0.586602400 0.449221180 H1 H 0.749515290 0.583066440 0.154808210 H2 H 0.682826110 0.868753010 -0.031425750 H3 H 0.711009950 0.433032730 0.074309800 H4 H 0.681345770 0.292844980 -0.013533240 H5 H 0.863007380 0.423802400 -0.237550910 H6 H 0.711767300 0.730986780 0.065031740 H7 H 0.896243550 0.577487840 -0.142757230 H8 H 0.815637730 0.585607950 0.345661770 H9 H 0.863789820 0.728555750 -0.247019520 H10 H 0.970012680 0.579850420 0.039971620 H11 H 0.883586500 0.587767560 0.510981890 H12 H 1.051878050 0.585828870 0.453755370 H13 H 0.758153760 0.157491980 -0.308022080 H14 H 0.760326080 0.993899560 -0.333949040 H15 H 0.684410240 0.170482220 -0.147816520 H16 H 0.686526840 0.986849360 -0.173133140 H17 H 0.971104730 0.588555680 0.595729370 O1 O 0.836872590 0.870726210 -0.352684260 O2 O 1.043171730 0.581984930 0.204688270 O3 O 0.835349220 0.278891490 -0.334302960 #END data_TH1_02561 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,+y,1/2-z 4 1/2-x,1/2-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,-y,1/2+z 8 1/2+x,1/2+y,1/2-z _cell_length_a 14.5847 _cell_length_b 21.271 _cell_length_c 19.2004 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.726542760 0.141828400 0.356862120 C2 C 0.722978920 0.188126330 0.059212510 C3 C 0.965440260 0.022971040 0.371336470 C4 C 0.719223330 0.220999340 0.254533800 C5 C 0.718548950 0.230349290 0.181833920 C6 C 1.104986980 0.047695140 0.466683090 C7 C 0.819160240 0.051115310 0.321271750 C8 C 1.045810720 -0.020002130 0.373471910 C9 C 0.723641030 0.178846590 0.135972830 C10 C 0.959412020 0.075079500 0.416282750 C11 C 0.712093010 0.301018080 0.084186840 C12 C 0.729440050 0.117723860 0.163668150 C13 C 0.647225310 0.095723230 0.366420280 C14 C 0.882873480 0.115513520 0.413812500 C15 C 0.736037510 0.045841690 0.273214680 C16 C 0.730110690 0.108509070 0.234608680 C17 C 0.508163990 0.054627420 0.415527990 C18 C 0.724952890 0.160637720 0.280088890 C19 C 0.576288190 0.101618330 0.413298680 C20 C 0.813954760 0.103277220 0.366701380 C21 C 0.441003690 -0.047404020 0.372449050 C22 C 0.893912810 0.011700260 0.323758490 C23 C 0.585785270 -0.002258280 0.323235290 C24 C 0.652338420 0.043557680 0.320988610 C25 C 0.512444390 0.002443790 0.370573510 C26 C 0.368832270 0.014325090 0.465462360 C27 C 1.115023310 -0.003183550 0.424958290 C28 C 0.716795780 0.253581530 0.037264950 C29 C 0.368885360 -0.037001520 0.423714740 N1 N 1.029910690 0.086052190 0.463047450 N2 N 0.712869810 0.290446500 0.154426670 N3 N 0.435912980 0.059125070 0.462063940 H1 H 0.722566850 0.182065940 0.391926630 H2 H 1.025454100 0.123364110 0.495159660 H3 H 0.715267110 0.261065960 0.289479060 H4 H 0.709237880 0.327229410 0.187337910 H5 H 0.733277940 0.079076420 0.126983350 H6 H 0.878883820 0.155598940 0.448729190 H7 H 0.740014840 0.005665540 0.238202930 H8 H 0.572351530 0.141701780 0.448221540 H9 H 0.900611130 -0.028802180 0.289873510 H10 H 0.587115650 -0.043001580 0.289337850 H11 H 0.432987380 0.096503830 0.494182330 H12 H 0.314830160 -0.071627390 0.427661670 H13 H 0.716038220 0.263469230 -0.017986350 H14 H 1.175239600 -0.032624180 0.429088310 H15 H 0.707456900 0.349925070 0.068870200 H16 H 1.155664310 0.060928240 0.505229750 H17 H 0.315844560 0.022852600 0.503846000 O1 O 1.052348520 -0.065670020 0.334705930 O2 O 0.443534040 -0.093269980 0.333699760 O3 O 0.727392100 0.143834380 0.018369660 #END data_TH1_02562 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 17.9153 _cell_length_b 16.9423 _cell_length_c 23.1993 _cell_angle_alpha 90.0 _cell_angle_beta 125.3228 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.382516260 1.030806940 0.147246020 C2 C 0.222550140 1.196211750 -0.118450810 C3 C 0.430678510 0.803563390 0.090555790 C4 C 0.380158740 1.153030860 0.079159960 C5 C 0.339462580 1.191403880 0.013543590 C6 C 0.600742650 0.729739730 0.173495570 C7 C 0.333897610 0.914781990 0.070241850 C8 C 0.442393770 0.725235590 0.067823570 C9 C 0.266016570 1.156304600 -0.048952650 C10 C 0.503486640 0.840031980 0.152509330 C11 C 0.333187110 1.302968280 -0.053228960 C12 C 0.233618660 1.082210990 -0.045119350 C13 C 0.299945920 1.015724380 0.149213790 C14 C 0.491601480 0.914312180 0.173568420 C15 C 0.246856310 0.964666520 0.032502560 C16 C 0.273256460 1.044670840 0.018875170 C17 C 0.212193300 1.015859680 0.197540190 C18 C 0.346965380 1.080570180 0.081240560 C19 C 0.293691570 1.033773080 0.204162270 C20 C 0.407573560 0.950755060 0.132576700 C21 C 0.051975110 0.960911560 0.128171240 C22 C 0.345622210 0.842280530 0.049771430 C23 C 0.146718030 0.962351550 0.080515060 C24 C 0.226209610 0.979788610 0.086886590 C25 C 0.138256960 0.980078210 0.135757500 C26 C 0.125536570 1.016571430 0.246966050 C27 C 0.533604710 0.691474570 0.114567950 C28 C 0.262416860 1.272489830 -0.115237660 C29 C 0.051954120 0.982203160 0.189030470 N1 N 0.587112250 0.801787980 0.192536140 N2 N 0.371212460 1.264314520 0.009604260 N3 N 0.203672070 1.033228670 0.251819950 H1 H 0.439387080 1.058531250 0.195345460 H2 H 0.639113760 0.827990150 0.236846370 H3 H 0.436809550 1.180624420 0.127082980 H4 H 0.423775380 1.289317670 0.054387710 H5 H 0.176996730 1.056765220 -0.094174370 H6 H 0.548229720 0.941950220 0.221474930 H7 H 0.190076280 0.936981560 -0.015525100 H8 H 0.350354200 1.061383710 0.252067700 H9 H 0.290948770 0.812644820 0.002377560 H10 H 0.088579250 0.934811250 0.033654420 H11 H 0.256662010 1.058830330 0.295979920 H12 H -0.008887990 0.969763940 0.186792060 H13 H 0.233816870 1.304517440 -0.164085450 H14 H 0.546528100 0.634518930 0.100920710 H15 H 0.363688710 1.359540080 -0.049798710 H16 H 0.668912310 0.705594510 0.208854640 H17 H 0.126788090 1.032807840 0.292677330 O1 O 0.379760440 0.692482380 0.013973390 O2 O -0.013244120 0.929694250 0.074737330 O3 O 0.158469720 1.166567720 -0.173532930 #END data_TH1_02563 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,-y,1/2-z 3 -x,1/2+y,1/2-z 4 1/2-x,1/2-y,+z 5 -x,-y,-z 6 1/2-x,+y,1/2+z 7 +x,1/2-y,1/2+z 8 1/2+x,1/2+y,-z _cell_length_a 12.817 _cell_length_b 30.1435 _cell_length_c 20.708 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.684230550 0.074494870 0.813095520 C2 C 0.533189510 -0.091418370 0.919709140 C3 C 0.450915430 0.163873600 0.888032400 C4 C 0.720729860 0.002502200 0.877512910 C5 C 0.681098710 -0.037556870 0.902697690 C6 C 0.506049030 0.241268220 0.953328370 C7 C 0.503025820 0.097200950 0.831947180 C8 C 0.366366670 0.193155350 0.912553530 C9 C 0.575859880 -0.049260300 0.893381910 C10 C 0.556638500 0.174749520 0.897371010 C11 C 0.709086020 -0.105088540 0.962059740 C12 C 0.510492400 -0.020392730 0.858519780 C13 C 0.655288080 0.070589510 0.741758670 C14 C 0.636170840 0.146740990 0.873902370 C15 C 0.489414030 0.053635390 0.795210260 C16 C 0.549035830 0.018719320 0.833906700 C17 C 0.682205210 0.072118740 0.627018670 C18 C 0.654875860 0.030074940 0.843603830 C19 C 0.721482560 0.077011370 0.690220980 C20 C 0.608890920 0.108511820 0.841647850 C21 C 0.534669030 0.055591460 0.550208890 C22 C 0.425506020 0.124578440 0.854884170 C23 C 0.511250910 0.054493120 0.670284010 C24 C 0.549448080 0.059256550 0.732003480 C25 C 0.576970200 0.060841690 0.616636400 C26 C 0.710896180 0.073845530 0.512276800 C27 C 0.402968390 0.232756010 0.945983030 C28 C 0.608762690 -0.118305690 0.954835860 C29 C 0.610595330 0.063058580 0.498954300 N1 N 0.581403480 0.213441300 0.930012380 N2 N 0.745233900 -0.066026830 0.937038840 N3 N 0.746692710 0.078350190 0.574130220 H1 H 0.765895670 0.083239930 0.820595620 H2 H 0.657102050 0.221158670 0.936638920 H3 H 0.802068660 0.011226260 0.884974200 H4 H 0.820507220 -0.057585040 0.943649480 H5 H 0.429872090 -0.030354860 0.852193340 H6 H 0.717526020 0.155438240 0.881361870 H7 H 0.407870400 0.044905060 0.787726160 H8 H 0.802821420 0.085724780 0.697708340 H9 H 0.343403790 0.117148100 0.848484530 H10 H 0.430643200 0.045839540 0.660670530 H11 H 0.821964400 0.086418200 0.581671700 H12 H 0.584637800 0.059743500 0.449492610 H13 H 0.582524300 -0.149402470 0.975210400 H14 H 0.345215530 0.255425070 0.964989140 H15 H 0.766341860 -0.124617880 0.987984620 H16 H 0.534716800 0.270509840 0.978015180 H17 H 0.768408070 0.079516750 0.474849140 O1 O 0.273735000 0.184245920 0.904913200 O2 O 0.443147000 0.045786310 0.540152750 O3 O 0.441657930 -0.102206470 0.912121490 #END data_TH1_02564 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 +x,-y,1/2+z 3 1/2+x,1/2+y,+z 4 1/2+x,1/2-y,1/2+z _cell_length_a 12.2828 _cell_length_b 21.5046 _cell_length_c 12.0061 _cell_angle_alpha 90.0 _cell_angle_beta 73.1389 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.057063720 0.719317070 0.432435070 C2 C 0.381091910 0.569055470 0.090826760 C3 C -0.150115920 0.574278600 0.636969310 C4 C 0.266491550 0.692647980 0.323298290 C5 C 0.342599240 0.655170060 0.239611200 C6 C -0.199304750 0.571597540 0.878640090 C7 C -0.057300590 0.624190050 0.453790160 C8 C -0.222113650 0.522894480 0.701928950 C9 C 0.301651270 0.608857320 0.179272090 C10 C -0.107412370 0.620724000 0.695532710 C11 C 0.534880150 0.627765730 0.134878670 C12 C 0.183450660 0.600396560 0.203593250 C13 C -0.018549640 0.745633060 0.362745750 C14 C -0.039234820 0.669239960 0.633052460 C15 C -0.020799070 0.634031690 0.322120350 C16 C 0.109043430 0.636929740 0.285246550 C17 C -0.117136420 0.823954240 0.287076990 C18 C 0.151284620 0.683277160 0.345217060 C19 C -0.045840210 0.807317440 0.355539820 C20 C -0.014962870 0.670542810 0.513666120 C21 C -0.235121790 0.795280800 0.154465370 C22 C -0.123833450 0.576874470 0.514915670 C23 C -0.130456200 0.715644970 0.236000510 C24 C -0.060886900 0.699321040 0.302784130 C25 C -0.159866940 0.778294460 0.226926200 C26 C -0.215185110 0.903146460 0.212306960 C27 C -0.243027550 0.525529810 0.827696360 C28 C 0.501132950 0.582458970 0.073833550 C29 C -0.259110770 0.861573050 0.152320520 N1 N -0.133417580 0.618045030 0.815650270 N2 N 0.458965310 0.663378550 0.215511510 N3 N -0.146234240 0.885569830 0.277992580 H1 H 0.089703900 0.755066380 0.478682250 H2 H -0.102772930 0.651327150 0.857375600 H3 H 0.298967770 0.728260920 0.369386300 H4 H 0.488076320 0.696541580 0.258794070 H5 H 0.154647620 0.564353080 0.155671360 H6 H -0.006703740 0.704858960 0.679081210 H7 H -0.053389150 0.598333000 0.275949570 H8 H -0.013319910 0.842914470 0.401622730 H9 H -0.158011010 0.540426820 0.472424030 H10 H -0.164742690 0.681613800 0.188646400 H11 H -0.115563630 0.918163590 0.321107390 H12 H -0.313418110 0.876935620 0.101124900 H13 H 0.563284320 0.555064310 0.010617780 H14 H -0.294856210 0.489425080 0.879927640 H15 H 0.623656110 0.638399430 0.123434240 H16 H -0.213917650 0.574327910 0.971919720 H17 H -0.232051740 0.952568200 0.211762800 O1 O -0.260127960 0.481956590 0.652456520 O2 O -0.273267690 0.756155210 0.101389350 O3 O 0.347064370 0.528418650 0.037323750 #END data_TH1_02565 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,+y,1/2-z 4 1/2-x,1/2-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,-y,1/2+z 8 1/2+x,1/2+y,1/2-z _cell_length_a 11.223 _cell_length_b 23.2847 _cell_length_c 30.262 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.352602750 0.340877960 0.404590980 C2 C 0.511242170 0.255909570 0.574858420 C3 C 0.691022710 0.389390650 0.348242450 C4 C 0.352270590 0.260150490 0.463465460 C5 C 0.392724320 0.240990390 0.505040670 C6 C 0.759045610 0.352769380 0.264252110 C7 C 0.545275910 0.390478490 0.406963980 C8 C 0.808973070 0.407775760 0.330893010 C9 C 0.468022800 0.275655720 0.530962840 C10 C 0.614861500 0.354282550 0.323029710 C11 C 0.396703740 0.167917650 0.561183500 C12 C 0.502539580 0.329835090 0.514817220 C13 C 0.296043720 0.398564440 0.416347020 C14 C 0.503199440 0.337114780 0.339808870 C15 C 0.491730140 0.405772040 0.451858210 C16 C 0.463147960 0.348604850 0.474246860 C17 C 0.145033960 0.471602370 0.417873330 C18 C 0.387553810 0.313370720 0.448546950 C19 C 0.183991370 0.416823400 0.404247750 C20 C 0.469638630 0.355219140 0.381302460 C21 C 0.179263800 0.565009210 0.458018070 C22 C 0.654225510 0.407194290 0.390532860 C23 C 0.333411240 0.487297320 0.455299690 C24 C 0.371585660 0.433847030 0.442029020 C25 C 0.219375790 0.507160700 0.443456390 C26 C -0.007422420 0.544167900 0.418971630 C27 C 0.836442770 0.386467690 0.286768630 C28 C 0.469182710 0.199103100 0.587733530 C29 C 0.059581050 0.580456960 0.443589900 N1 N 0.651319010 0.336828240 0.281423320 N2 N 0.358928360 0.187687110 0.521011690 N3 N 0.032861550 0.491267410 0.406264520 H1 H 0.294285590 0.313673410 0.384775940 H2 H 0.596680760 0.311709180 0.263439880 H3 H 0.294184400 0.233065560 0.443717030 H4 H 0.305051110 0.162953180 0.502407150 H5 H 0.560570700 0.355485040 0.535564130 H6 H 0.445081860 0.310017050 0.320083480 H7 H 0.549966900 0.432933310 0.471641880 H8 H 0.125928300 0.389716510 0.384507810 H9 H 0.714892800 0.434201380 0.409109510 H10 H 0.388490010 0.515697430 0.475006560 H11 H -0.020183140 0.465753010 0.387957270 H12 H 0.025189640 0.622043580 0.453116840 H13 H 0.497538830 0.182270880 0.619340440 H14 H 0.921028530 0.398338560 0.272282430 H15 H 0.364540940 0.125647540 0.570188100 H16 H 0.777893410 0.336534010 0.231445630 H17 H -0.096509340 0.554891990 0.407947730 O1 O 0.876656540 0.438364370 0.352370420 O2 O 0.242771840 0.596657150 0.480324620 O3 O 0.576967240 0.285492160 0.597946280 #END data_TH1_02566 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 +z,+x,+y 3 +y,+z,+x 4 -x,-y,-z 5 -z,-x,-y 6 -y,-z,-x _cell_length_a 20.0264 _cell_length_b 20.0264 _cell_length_c 20.0264 _cell_angle_alpha 115.1066 _cell_angle_beta 115.1066 _cell_angle_gamma 115.1066 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.355977630 0.847140710 0.267240640 C2 C -0.113792660 0.535465220 -0.079377330 C3 C 0.456888120 1.135061870 0.360154310 C4 C 0.166884040 0.698390610 0.180990370 C5 C 0.052999330 0.623559140 0.095315700 C6 C 0.607121100 1.331466340 0.577246250 C7 C 0.351808050 0.945375760 0.226063940 C8 C 0.487974630 1.231051000 0.386275340 C9 C 0.006195160 0.614092700 0.011394970 C10 C 0.501941020 1.142506620 0.442721640 C11 C -0.125307920 0.484873900 0.010506950 C12 C 0.074688300 0.680452470 0.014080580 C13 C 0.380514270 0.814324100 0.204829500 C14 C 0.471885230 1.050962130 0.417017960 C15 C 0.271505190 0.831230740 0.113114550 C16 C 0.185857180 0.753536210 0.097636810 C17 C 0.455530360 0.764604880 0.158734990 C18 C 0.231812240 0.762225460 0.181404920 C19 C 0.440351410 0.794208370 0.224071660 C20 C 0.397666860 0.953956890 0.309759570 C21 C 0.425749230 0.724533440 0.005640200 C22 C 0.381242450 1.034810990 0.251303970 C23 C 0.349536950 0.776755460 0.057382390 C24 C 0.334642890 0.805663530 0.121073730 C25 C 0.410288010 0.755689050 0.075063430 C26 C 0.531426030 0.714979810 0.113967830 C27 C 0.566892120 1.329821700 0.501817090 C28 C -0.175488120 0.471730410 -0.072619700 C29 C 0.490159070 0.704966180 0.032250820 N1 N 0.576361570 1.241271520 0.549766900 N2 N -0.014608740 0.558164900 0.092468450 N3 N 0.515286500 0.743835210 0.175952250 H1 H 0.391388260 0.853813450 0.331852200 H2 H 0.608496970 1.246414010 0.608715610 H3 H 0.202189470 0.705065550 0.245366220 H4 H 0.019057100 0.565079170 0.152603490 H5 H 0.036137960 0.671211970 -0.051715410 H6 H 0.507135500 1.057570370 0.481348910 H7 H 0.236148340 0.824573930 0.048605120 H8 H 0.475618180 0.800869270 0.288441050 H9 H 0.348051840 1.031754500 0.189646680 H10 H 0.315787930 0.769198820 -0.007656070 H11 H 0.547585900 0.750264700 0.235867480 H12 H 0.504363900 0.682011130 -0.015337580 H13 H -0.263250270 0.413049420 -0.136270470 H14 H 0.592834970 1.402553240 0.526137330 H15 H -0.169772660 0.438263730 0.016896200 H16 H 0.665796020 1.404062040 0.663435070 H17 H 0.579457730 0.700774210 0.134925280 O1 O 0.449584460 1.226199930 0.315446880 O2 O 0.386989230 0.716357920 -0.067690620 O3 O -0.156158920 0.526024590 -0.153277580 #END data_TH1_02567 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 +z,+x,+y 3 +y,+z,+x 4 -x,-y,-z 5 -z,-x,-y 6 -y,-z,-x _cell_length_a 17.7145 _cell_length_b 17.7145 _cell_length_c 17.7145 _cell_angle_alpha 76.0208 _cell_angle_beta 76.0208 _cell_angle_gamma 76.0208 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.057614750 0.512937720 0.739423960 C2 C -0.178818930 0.508326610 1.030297990 C3 C -0.092850810 0.541872300 0.571829440 C4 C -0.005260060 0.566592630 0.868844780 C5 C -0.063582190 0.563760580 0.938975720 C6 C -0.085639800 0.659501880 0.435028950 C7 C -0.045811310 0.476402650 0.692901560 C8 C -0.146468980 0.548414450 0.516660690 C9 C -0.117070990 0.511838320 0.956522550 C10 C -0.039458240 0.593679820 0.555776180 C11 C -0.125033790 0.610732480 1.060180410 C12 C -0.111602250 0.462647090 0.903033800 C13 C 0.099344860 0.426072400 0.745845990 C14 C 0.011121550 0.586927510 0.608502810 C15 C -0.040546980 0.416450970 0.770470690 C16 C -0.054720170 0.465333240 0.834556010 C17 C 0.209023120 0.315628720 0.744603000 C18 C -0.001365290 0.517740730 0.817647850 C19 C 0.179943070 0.398015130 0.736795880 C20 C 0.007535900 0.528805960 0.676074080 C21 C 0.186563130 0.175750540 0.769759400 C22 C -0.095130870 0.483078850 0.641370030 C23 C 0.074535740 0.293221220 0.770317390 C24 C 0.046047070 0.373612410 0.762714030 C25 C 0.156589530 0.262747140 0.761394120 C26 C 0.319734130 0.205893210 0.743064550 C27 C -0.138297560 0.611629370 0.446935230 C28 C -0.178229490 0.562200240 1.080578790 C29 C 0.272569600 0.151872500 0.759155860 N1 N -0.037351260 0.651481630 0.487295140 N2 N -0.069119860 0.612112390 0.991717220 N3 N 0.289742900 0.285467420 0.735844960 H1 H 0.098761280 0.553387280 0.726407700 H2 H 0.000899280 0.688486780 0.475926010 H3 H 0.035735020 0.606876520 0.855855690 H4 H -0.030789180 0.649221820 0.979040520 H5 H -0.153652230 0.423346880 0.918251350 H6 H 0.052115950 0.627205290 0.595562160 H7 H -0.081635580 0.376067310 0.783464480 H8 H 0.220912340 0.438322440 0.723825680 H9 H -0.136883950 0.444126090 0.652018000 H10 H 0.035736190 0.250962540 0.783215800 H11 H 0.327152830 0.323414120 0.723830830 H12 H 0.298099020 0.089304370 0.764502610 H13 H -0.221757190 0.562490440 1.135161610 H14 H -0.175697460 0.619477730 0.404474410 H15 H -0.123677480 0.651142290 1.096775710 H16 H -0.078728290 0.706770570 0.383595920 H17 H 0.383736150 0.189280270 0.734998220 O1 O -0.193444690 0.503825900 0.529616240 O2 O 0.141809850 0.128680980 0.784363730 O3 O -0.226013340 0.463478670 1.046644370 #END data_TH1_02568 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,+z 3 1/4-x,1/4+y,1/4+z 4 1/4+x,1/4-y,1/4+z 5 +x,1/2+y,1/2+z 6 -x,1/2-y,1/2+z 7 1/4-x,3/4+y,3/4+z 8 1/4+x,3/4-y,3/4+z 9 1/2+x,+y,1/2+z 10 1/2-x,-y,1/2+z 11 3/4-x,1/4+y,3/4+z 12 3/4+x,1/4-y,3/4+z 13 1/2+x,1/2+y,+z 14 1/2-x,1/2-y,+z 15 3/4-x,3/4+y,1/4+z 16 3/4+x,3/4-y,1/4+z _cell_length_a 32.3441 _cell_length_b 49.3586 _cell_length_c 8.9152 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.251786360 0.153622200 0.270064920 C2 C 0.328291400 0.169827110 0.851512700 C3 C 0.125937770 0.175090960 0.377511530 C4 C 0.310023030 0.175183190 0.429765000 C5 C 0.327718450 0.178647870 0.573027920 C6 C 0.081855210 0.212240290 0.204645590 C7 C 0.189047140 0.150279450 0.423443090 C8 C 0.082661830 0.181532490 0.421087930 C9 C 0.309904780 0.166320310 0.699873750 C10 C 0.144465410 0.187385230 0.251919710 C11 C 0.380810790 0.198002130 0.728539140 C12 C 0.274103900 0.150448900 0.681872950 C13 C 0.250085850 0.122781640 0.257064070 C14 C 0.185521950 0.181122440 0.211615440 C15 C 0.218258090 0.130621720 0.502727810 C16 C 0.256789670 0.147045900 0.542135910 C17 C 0.260300260 0.079159790 0.143691190 C18 C 0.274989180 0.159535960 0.415672230 C19 C 0.264222350 0.107592390 0.138085130 C20 C 0.207284880 0.162768550 0.297049970 C21 C 0.237921910 0.036481000 0.276046440 C22 C 0.148971420 0.156415770 0.462608820 C23 C 0.228072080 0.082517740 0.388718580 C24 C 0.231872420 0.110270560 0.383438540 C25 C 0.242224160 0.066447490 0.268872180 C26 C 0.270820960 0.035682470 0.028065690 C27 C 0.062223220 0.201148790 0.323964980 C28 C 0.365239550 0.186718300 0.854978040 C29 C 0.253754950 0.022197980 0.145000500 N1 N 0.121721170 0.205756320 0.168393820 N2 N 0.362944040 0.194260680 0.591095130 N3 N 0.274195450 0.063292820 0.025910440 H1 H 0.265840270 0.163264960 0.172534900 H2 H 0.135039530 0.214528730 0.078572870 H3 H 0.324011140 0.184785200 0.332589070 H4 H 0.375636870 0.203063760 0.500180730 H5 H 0.261139150 0.141234940 0.781720680 H6 H 0.199533470 0.190722420 0.114477610 H7 H 0.204223680 0.120995390 0.600112600 H8 H 0.278217080 0.117203800 0.040950230 H9 H 0.133822310 0.147302320 0.558617970 H10 H 0.214302710 0.072117580 0.483445960 H11 H 0.287118930 0.072431660 -0.063549170 H12 H 0.251524170 0.000336650 0.143359440 H13 H 0.380085990 0.190059870 0.962095190 H14 H 0.030663420 0.206695650 0.349743910 H15 H 0.408228230 0.210603630 0.728903870 H16 H 0.067177100 0.226843390 0.131232080 H17 H 0.282748280 0.025420860 -0.070228010 O1 O 0.065963230 0.171034060 0.530214430 O2 O 0.222239940 0.025016580 0.384173820 O3 O 0.313213850 0.159253480 0.963485930 #END data_TH1_02569 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,-y,1/2-z 3 -x,1/2+y,1/2-z 4 1/2-x,1/2-y,+z 5 -x,-y,-z 6 1/2-x,+y,1/2+z 7 +x,1/2-y,1/2+z 8 1/2+x,1/2+y,-z _cell_length_a 16.9204 _cell_length_b 20.0853 _cell_length_c 15.1867 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.288318450 0.525634360 0.718606010 C2 C 0.103258420 0.354139820 0.490845890 C3 C 0.148194510 0.704770070 0.705089320 C4 C 0.216820510 0.413234790 0.693322350 C5 C 0.171858730 0.373004590 0.636053850 C6 C 0.100247590 0.771471830 0.856926890 C7 C 0.217915950 0.613062600 0.637633820 C8 C 0.099991660 0.766248870 0.695494770 C9 C 0.150652490 0.396118690 0.551811790 C10 C 0.169407700 0.680457550 0.788736730 C11 C 0.104197300 0.269888780 0.607855170 C12 C 0.174951010 0.460075020 0.525381830 C13 C 0.360048140 0.542235120 0.661601140 C14 C 0.215145310 0.622114550 0.797056260 C15 C 0.249887930 0.569527420 0.563239730 C16 C 0.218833300 0.499409820 0.581189290 C17 C 0.497520920 0.553402320 0.625198880 C18 C 0.239736910 0.475595390 0.665612790 C19 C 0.438070130 0.535790460 0.685945300 C20 C 0.238817030 0.589183390 0.722025570 C21 C 0.539752590 0.595943780 0.476303840 C22 C 0.173275470 0.670015790 0.629640480 C23 C 0.397316340 0.583249090 0.517970180 C24 C 0.339212970 0.566087060 0.577174710 C25 C 0.477574670 0.577217080 0.540916810 C26 C 0.635530590 0.564205940 0.590140440 C27 C 0.077846390 0.797492300 0.778525190 C28 C 0.081846270 0.289095490 0.526070930 C29 C 0.620383870 0.587409030 0.508119150 N1 N 0.144636440 0.714765200 0.862866560 N2 N 0.147845650 0.310049800 0.661889300 N3 N 0.576553360 0.547525460 0.647598970 H1 H 0.304425140 0.507235610 0.783736410 H2 H 0.159884000 0.697280100 0.922652810 H3 H 0.232874610 0.394928310 0.758203630 H4 H 0.163082120 0.293613580 0.722197250 H5 H 0.157662900 0.476412990 0.460136430 H6 H 0.231202670 0.603769400 0.861917510 H7 H 0.233799960 0.587900160 0.498210440 H8 H 0.454093440 0.517466510 0.750827390 H9 H 0.155969710 0.690020960 0.566212650 H10 H 0.383911180 0.601739300 0.452595920 H11 H 0.590690380 0.530475090 0.707941100 H12 H 0.668348480 0.600188110 0.464183080 H13 H 0.047312780 0.256177880 0.484886360 H14 H 0.042715460 0.842437610 0.776000580 H15 H 0.088859680 0.221765990 0.635139760 H16 H 0.084364060 0.793978410 0.919280630 H17 H 0.695031980 0.557534590 0.614927770 O1 O 0.080873000 0.788233580 0.623149820 O2 O 0.523565070 0.616823950 0.402513230 O3 O 0.084154860 0.373403440 0.417151720 #END data_TH1_02570 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 9.4799 _cell_length_b 16.2446 _cell_length_c 23.1147 _cell_angle_alpha 90.0 _cell_angle_beta 107.7213 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.903447830 0.397540330 0.154173180 C2 C 0.353489160 0.560322550 0.146368430 C3 C 0.732348740 0.163898850 0.074498200 C4 C 0.731593130 0.524621550 0.124317120 C5 C 0.596729310 0.562175860 0.123247780 C6 C 0.815438990 0.097073920 -0.021355080 C7 C 0.750326960 0.273945300 0.146661880 C8 C 0.669023060 0.083078570 0.049257230 C9 C 0.496041400 0.521333890 0.147238900 C10 C 0.832115470 0.206128450 0.050787760 C11 C 0.431365660 0.677932110 0.096820600 C12 C 0.531755960 0.442311540 0.172375390 C13 C 0.970104060 0.376974070 0.221493150 C14 C 0.891498680 0.282726750 0.075081400 C15 C 0.719235270 0.320739210 0.198806130 C16 C 0.663328490 0.405562040 0.173455810 C17 C 1.156056880 0.371926750 0.318890560 C18 C 0.763471690 0.447252200 0.149215020 C19 C 1.111587900 0.395373520 0.257234750 C20 C 0.850416190 0.315710250 0.122434350 C21 C 1.103181960 0.305312830 0.408590630 C22 C 0.692484580 0.199188540 0.122895390 C23 C 0.913669420 0.312411590 0.305962150 C24 C 0.870077710 0.335244360 0.245775350 C25 C 1.057535720 0.330345690 0.343637730 C26 C 1.343927800 0.367543680 0.416023110 C27 C 0.719075300 0.053308100 -0.000670070 C28 C 0.329779980 0.642056760 0.119108480 C29 C 1.254720200 0.327453170 0.442637570 N1 N 0.871135320 0.171247040 0.003158040 N2 N 0.561264080 0.639928900 0.098527580 N3 N 1.297571560 0.389485330 0.356075690 H1 H 0.980665620 0.429733650 0.135460640 H2 H 0.942540390 0.201570150 -0.013736510 H3 H 0.808536960 0.556665880 0.105681220 H4 H 0.633468660 0.669037170 0.081383870 H5 H 0.451901030 0.412504490 0.190464740 H6 H 0.968416780 0.314816050 0.056456720 H7 H 0.642128390 0.288592180 0.217485870 H8 H 1.188478550 0.427436310 0.238580450 H9 H 0.615452160 0.165135340 0.140128900 H10 H 0.840484440 0.280334650 0.326383920 H11 H 1.367883890 0.419241830 0.338272610 H12 H 1.294654020 0.310920300 0.490178540 H13 H 0.228024890 0.673715850 0.117087640 H14 H 0.676962050 -0.005201000 -0.021024550 H15 H 0.415705370 0.738605270 0.076415900 H16 H 0.853874180 0.075955310 -0.058392900 H17 H 1.456800050 0.384502250 0.440579480 O1 O 0.581851140 0.045313370 0.069292850 O2 O 1.018927760 0.268993490 0.431014210 O3 O 0.264225550 0.525708160 0.167040520 #END data_TH1_02571 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 1/2-x,1/2+y,-z 4 -x,-y,+z _cell_length_a 22.0675 _cell_length_b 14.0082 _cell_length_c 11.6045 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.589811190 0.337999980 0.483096820 C2 C 0.329164040 0.342815110 0.546756100 C3 C 0.603130930 0.497237100 0.165922510 C4 C 0.497366590 0.371294510 0.614591570 C5 C 0.433792110 0.371498230 0.626743320 C6 C 0.681983540 0.651635660 0.144043270 C7 C 0.561273920 0.370633980 0.282674790 C8 C 0.605376830 0.548862100 0.054035740 C9 C 0.396262560 0.342903170 0.534948730 C10 C 0.639856360 0.525235740 0.259149450 C11 C 0.345794330 0.400884500 0.743737020 C12 C 0.423063480 0.314030800 0.430577570 C13 C 0.601870270 0.235364840 0.444966180 C14 C 0.637361210 0.475753500 0.364851710 C15 C 0.521451630 0.284828810 0.312113860 C16 C 0.485103470 0.313790080 0.418560170 C17 C 0.649253820 0.081050560 0.446839770 C18 C 0.522274200 0.342668480 0.511421470 C19 C 0.643745080 0.173966920 0.492371990 C20 C 0.598400120 0.399483200 0.375612890 C21 C 0.617961970 -0.046473410 0.305613020 C22 C 0.563771720 0.419011100 0.179570250 C23 C 0.570181510 0.115709850 0.307742680 C24 C 0.564744340 0.206424930 0.352067320 C25 C 0.612560020 0.051333480 0.354346330 C26 C 0.697323750 -0.072999220 0.450228610 C27 C 0.647918120 0.628410680 0.051089850 C28 C 0.307160890 0.374257200 0.658929720 C29 C 0.663460660 -0.106048880 0.361434940 N1 N 0.678543800 0.602247720 0.245461840 N2 N 0.407287000 0.399896400 0.729342640 N3 N 0.690923030 0.017544740 0.492518740 H1 H 0.618467000 0.360293390 0.554770580 H2 H 0.704781710 0.622157260 0.312281530 H3 H 0.525926430 0.393497800 0.685961120 H4 H 0.434227110 0.420333580 0.794907940 H5 H 0.392928580 0.292442770 0.361563940 H6 H 0.665896010 0.497934070 0.436267870 H7 H 0.492838740 0.262576560 0.240545720 H8 H 0.672284270 0.196197460 0.563759050 H9 H 0.536098020 0.399243280 0.106173360 H10 H 0.542616440 0.090659330 0.236582430 H11 H 0.717132320 0.038960010 0.558697560 H12 H 0.669599150 -0.178059510 0.329908000 H13 H 0.258719560 0.375825440 0.672974070 H14 H 0.651669570 0.668886050 -0.027956930 H15 H 0.330294330 0.424431810 0.827617790 H16 H 0.713826190 0.710479900 0.143480450 H17 H 0.731334590 -0.116201050 0.492772320 O1 O 0.573708250 0.525565560 -0.028252380 O2 O 0.586397930 -0.073722920 0.224965290 O3 O 0.295669810 0.318165650 0.467720660 #END data_TH1_02572 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,-y,1/2-z 3 -x,1/2+y,1/2-z 4 1/2-x,1/2-y,+z 5 -x,-y,-z 6 1/2-x,+y,1/2+z 7 +x,1/2-y,1/2+z 8 1/2+x,1/2+y,-z _cell_length_a 44.9595 _cell_length_b 10.5501 _cell_length_c 15.7259 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.575974360 0.126792180 0.448501870 C2 C 0.691823890 -0.114806410 0.442739180 C3 C 0.535836680 -0.052788410 0.230404920 C4 C 0.617373220 0.003661700 0.527818930 C5 C 0.645619400 -0.054116070 0.523892440 C6 C 0.479949320 -0.166245190 0.240260950 C7 C 0.575796710 0.061221320 0.298880450 C8 C 0.523353970 -0.112915820 0.152682900 C9 C 0.662013830 -0.054185280 0.447644250 C10 C 0.519932160 -0.052728810 0.307496230 C11 C 0.684995050 -0.168590130 0.593290910 C12 C 0.649824040 0.004294570 0.375160490 C13 C 0.582779470 0.260426580 0.416555960 C14 C 0.531982530 0.004587630 0.380801350 C15 C 0.605824390 0.127952920 0.306793580 C16 C 0.622258640 0.060727390 0.378873720 C17 C 0.582685820 0.488038040 0.417531220 C18 C 0.606027440 0.060136100 0.455844880 C19 C 0.574618790 0.371992570 0.455561050 C20 C 0.559592040 0.060624880 0.375896720 C21 C 0.607467050 0.611857720 0.300172740 C22 C 0.563999800 0.005238620 0.227396850 C23 C 0.606853220 0.374482020 0.302539360 C24 C 0.598997730 0.261131970 0.339562510 C25 C 0.598835470 0.490066280 0.340870030 C26 C 0.582319920 0.715959570 0.419765240 C27 C 0.494068270 -0.169608360 0.164210960 C28 C 0.701899360 -0.171990870 0.522036400 C29 C 0.597829640 0.724552350 0.346153990 N1 N 0.492222310 -0.109911340 0.310262030 N2 N 0.657669660 -0.111766390 0.595114690 N3 N 0.574823800 0.601934910 0.455101670 H1 H 0.563460810 0.126300280 0.507904470 H2 H 0.480880950 -0.109755940 0.365489420 H3 H 0.604900990 0.003189730 0.586974850 H4 H 0.645899430 -0.111610760 0.649603640 H5 H 0.663000030 0.002611610 0.317443200 H6 H 0.519526180 0.004120340 0.439984730 H7 H 0.618318080 0.128434790 0.247479190 H8 H 0.562152670 0.371469330 0.514727330 H9 H 0.575677010 0.003591390 0.167099170 H10 H 0.619278320 0.379263350 0.243552950 H11 H 0.563268100 0.600260100 0.509953310 H12 H 0.603420920 0.816193530 0.319795920 H13 H 0.723432130 -0.217690560 0.522620750 H14 H 0.483771350 -0.214918160 0.109994090 H15 H 0.692108030 -0.210530550 0.652781600 H16 H 0.458189610 -0.207838380 0.250041000 H17 H 0.574972510 0.798609240 0.454816860 O1 O 0.536877280 -0.113987120 0.084878650 O2 O 0.621538460 0.615617720 0.233330120 O3 O 0.706459350 -0.115900950 0.376849750 #END data_TH1_02573 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 18.1827 _cell_length_b 25.4402 _cell_length_c 17.8607 _cell_angle_alpha 90.0 _cell_angle_beta 67.4224 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.113173090 0.605209070 0.645800040 C2 C 0.387516080 0.543333350 0.715098890 C3 C 0.067026090 0.459565310 0.548001760 C4 C 0.183218970 0.599890430 0.747394880 C5 C 0.250975090 0.584279730 0.761914950 C6 C -0.084509700 0.414816910 0.605029230 C7 C 0.154350690 0.529625390 0.553769470 C8 C 0.055431320 0.409293720 0.511477840 C9 C 0.315745900 0.559961600 0.700497790 C10 C 0.003220800 0.484271720 0.610012290 C11 C 0.319669150 0.577942900 0.852874400 C12 C 0.312020560 0.551392910 0.624194830 C13 C 0.150024870 0.639831810 0.570704320 C14 C 0.014895920 0.531940370 0.644199750 C15 C 0.232093560 0.560332510 0.531261800 C16 C 0.245937800 0.566600840 0.609914980 C17 C 0.166301770 0.716491610 0.487400430 C18 C 0.181302850 0.590986170 0.672116160 C19 C 0.125696700 0.689714170 0.560895620 C20 C 0.089767810 0.554030000 0.616004070 C21 C 0.274015400 0.720536910 0.347154320 C22 C 0.142843730 0.483102490 0.520471090 C23 C 0.254205830 0.641669590 0.436756380 C24 C 0.214642750 0.615474380 0.508445380 C25 C 0.230742260 0.692684180 0.424920240 C26 C 0.181528240 0.793656190 0.404996570 C27 C -0.025747710 0.389048600 0.545286520 C28 C 0.383921130 0.554388550 0.796500480 C29 C 0.243902310 0.773024830 0.342547210 N1 N -0.071323010 0.461014000 0.636982270 N2 N 0.254803740 0.592649470 0.836949760 N3 N 0.143340000 0.766696710 0.475575990 H1 H 0.063320690 0.624018930 0.693815300 H2 H -0.116892610 0.478760810 0.681357310 H3 H 0.133548190 0.618626200 0.795205590 H4 H 0.208388420 0.610053490 0.880808110 H5 H 0.362849460 0.532578290 0.578204170 H6 H -0.034743210 0.550690470 0.692027930 H7 H 0.281868090 0.541547240 0.483321430 H8 H 0.076034260 0.708437590 0.608732490 H9 H 0.190719690 0.463101780 0.472662000 H10 H 0.304024170 0.624430970 0.387491930 H11 H 0.097214610 0.783656020 0.520363700 H12 H 0.272873760 0.795343630 0.287467270 H13 H 0.434340050 0.543214130 0.810960780 H14 H -0.038068570 0.352560590 0.521264040 H15 H 0.315925420 0.586477350 0.913648480 H16 H -0.145164940 0.400387090 0.630897580 H17 H 0.158330330 0.832575250 0.402687980 O1 O 0.110308670 0.387136790 0.457376060 O2 O 0.330324910 0.700444720 0.291942130 O3 O 0.444584880 0.522057700 0.662345300 #END data_TH1_02574 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,-y,1/2-z 3 -x,1/2+y,1/2-z 4 1/2-x,1/2-y,+z 5 -x,-y,-z 6 1/2-x,+y,1/2+z 7 +x,1/2-y,1/2+z 8 1/2+x,1/2+y,-z _cell_length_a 22.6869 _cell_length_b 27.5057 _cell_length_c 11.0275 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.628865210 0.390307700 0.155819190 C2 C 0.629605120 0.484259910 0.626628480 C3 C 0.456044310 0.432210620 0.030553470 C4 C 0.680693460 0.446804260 0.310517840 C5 C 0.679275080 0.469005670 0.425729260 C6 C 0.439476580 0.474183200 -0.196987730 C7 C 0.521861570 0.398261390 0.180451900 C8 C 0.395229320 0.445746910 -0.006727490 C9 C 0.631583310 0.461047990 0.504911590 C10 C 0.504417020 0.440281810 -0.046787000 C11 C 0.724733240 0.521074180 0.573873560 C12 C 0.585193090 0.430569850 0.467538590 C13 C 0.621064780 0.336700350 0.188287930 C14 C 0.561895020 0.427295770 -0.010505040 C15 C 0.540204500 0.375013390 0.300469340 C16 C 0.586501570 0.408872390 0.355123670 C17 C 0.642469250 0.251200750 0.186980960 C18 C 0.634658580 0.417164460 0.276482980 C19 C 0.655690050 0.298831380 0.148322330 C20 C 0.570054650 0.406561260 0.101910990 C21 C 0.580266950 0.192328950 0.306607760 C22 C 0.465792980 0.410957300 0.144885650 C23 C 0.560064120 0.281851170 0.304521800 C24 C 0.572900140 0.328362480 0.266879590 C25 C 0.594633770 0.242400230 0.265234690 C26 C 0.664688880 0.165716280 0.184359330 C27 C 0.391094110 0.467413270 -0.127040130 C28 C 0.680225140 0.514943360 0.654292640 C29 C 0.619363450 0.154766680 0.259487840 N1 N 0.494686280 0.461205060 -0.159246210 N2 N 0.724857460 0.499026510 0.462746470 N3 N 0.676407740 0.212304580 0.148457680 H1 H 0.666030190 0.396720900 0.095180490 H2 H 0.529362330 0.466946460 -0.214440070 H3 H 0.717703260 0.453183750 0.250087730 H4 H 0.758936420 0.504671590 0.405940290 H5 H 0.549119610 0.425184090 0.530583510 H6 H 0.598927450 0.433677080 -0.070875450 H7 H 0.503093560 0.368613180 0.361012920 H8 H 0.692703590 0.305231490 0.087915430 H9 H 0.427636170 0.405221810 0.202295970 H10 H 0.523551040 0.273868320 0.364718160 H11 H 0.710613850 0.218685510 0.092465320 H12 H 0.611223210 0.117537810 0.286244540 H13 H 0.681407480 0.532889580 0.741525810 H14 H 0.347998070 0.478070810 -0.159469580 H15 H 0.762694630 0.543717960 0.592819460 H16 H 0.437272130 0.490217790 -0.286587600 H17 H 0.694194810 0.138307690 0.148447460 O1 O 0.352483900 0.439016290 0.059415840 O2 O 0.538737560 0.183906240 0.374792340 O3 O 0.588405960 0.477787560 0.696952930 #END data_TH1_02575 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,+z 3 1/4-x,1/4+y,1/4+z 4 1/4+x,1/4-y,1/4+z 5 +x,1/2+y,1/2+z 6 -x,1/2-y,1/2+z 7 1/4-x,3/4+y,3/4+z 8 1/4+x,3/4-y,3/4+z 9 1/2+x,+y,1/2+z 10 1/2-x,-y,1/2+z 11 3/4-x,1/4+y,3/4+z 12 3/4+x,1/4-y,3/4+z 13 1/2+x,1/2+y,+z 14 1/2-x,1/2-y,+z 15 3/4-x,3/4+y,1/4+z 16 3/4+x,3/4-y,1/4+z _cell_length_a 35.0404 _cell_length_b 42.6924 _cell_length_c 8.2763 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.424161210 0.392546190 0.590384900 C2 C 0.555220010 0.473642450 0.500167810 C3 C 0.430538770 0.338420800 0.151069450 C4 C 0.487041770 0.415977080 0.701928860 C5 C 0.518502150 0.435920390 0.675474560 C6 C 0.428214860 0.273162460 0.156024350 C7 C 0.429505380 0.387513730 0.296061090 C8 C 0.432867310 0.321272690 -0.005009580 C9 C 0.522170890 0.452541770 0.529429160 C10 C 0.427226870 0.322242050 0.298582320 C11 C 0.577142620 0.458607630 0.770870260 C12 C 0.493965420 0.448993780 0.409781960 C13 C 0.390592930 0.414569040 0.559306210 C14 C 0.425034590 0.338743260 0.445868040 C15 C 0.430277220 0.423004110 0.319381730 C16 C 0.463241490 0.429538530 0.435387720 C17 C 0.330898320 0.440209690 0.612399530 C18 C 0.459898810 0.412982750 0.582600110 C19 C 0.359587880 0.418892660 0.659080530 C20 C 0.426183190 0.370981370 0.443350900 C21 C 0.303765780 0.479386780 0.415613560 C22 C 0.431639890 0.371369320 0.152424780 C23 C 0.365868630 0.451923220 0.366719630 C24 C 0.393896310 0.431126020 0.412080620 C25 C 0.333840400 0.456846500 0.466107520 C26 C 0.271061170 0.465609390 0.667973750 C27 C 0.431425290 0.287280230 0.010099580 C28 C 0.582377590 0.475243840 0.633296130 C29 C 0.272144270 0.482338340 0.528997700 N1 N 0.426151700 0.289817010 0.296866440 N2 N 0.546308840 0.439453240 0.792981330 N3 N 0.299344660 0.445100660 0.709953190 H1 H 0.421598420 0.379777280 0.703985480 H2 H 0.423780360 0.278288520 0.402557090 H3 H 0.484478670 0.403253250 0.815064040 H4 H 0.543627230 0.427536340 0.897384850 H5 H 0.497620750 0.462107380 0.298697750 H6 H 0.422481750 0.326034340 0.559052130 H7 H 0.432837910 0.435751820 0.205948000 H8 H 0.357042630 0.406168570 0.772222190 H9 H 0.434201790 0.383129530 0.036850730 H10 H 0.367286750 0.465087520 0.254881730 H11 H 0.297297950 0.433171160 0.814575940 H12 H 0.249318510 0.498381130 0.499167970 H13 H 0.607075680 0.490199030 0.619442350 H14 H 0.432998230 0.273451280 -0.099191480 H15 H 0.597002620 0.459500780 0.871059080 H16 H 0.427099720 0.247944840 0.169639670 H17 H 0.247810250 0.467490150 0.753673380 O1 O 0.435773980 0.334952170 -0.134880680 O2 O 0.305802750 0.494108830 0.288508850 O3 O 0.558937210 0.488326590 0.373629260 #END data_TH1_02576 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 17.8603 _cell_length_b 22.3888 _cell_length_c 11.3654 _cell_angle_alpha 90.0 _cell_angle_beta 129.8006 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.754748920 0.984634630 0.945905290 C2 C 0.918393630 1.004492450 1.579367440 C3 C 0.478146120 0.903516550 0.751392800 C4 C 0.836747720 1.049585010 1.188881040 C5 C 0.875913360 1.052636780 1.342818080 C6 C 0.303540530 0.950378000 0.490930440 C7 C 0.653697460 0.908507810 0.940127990 C8 C 0.385493240 0.873238500 0.690566350 C9 C 0.877274670 1.001815460 1.417065060 C10 C 0.478332530 0.954720270 0.679731200 C11 C 0.952118200 1.110138360 1.572704010 C12 C 0.838934890 0.947760570 1.335492970 C13 C 0.812751360 0.933061690 0.950945600 C14 C 0.566628010 0.983065190 0.738389440 C15 C 0.756388470 0.890058110 1.080505230 C16 C 0.800676310 0.944699410 1.185242970 C17 C 0.911057180 0.882087840 0.906745770 C18 C 0.799761400 0.996066090 1.112035720 C19 C 0.860628810 0.933717710 0.892629070 C20 C 0.652864060 0.959895920 0.867061490 C21 C 0.965482040 0.775897800 0.994860400 C22 C 0.567449650 0.880900200 0.882711530 C23 C 0.862934760 0.831310050 1.037743370 C24 C 0.813674410 0.881659100 1.024062620 C25 C 0.912550700 0.830606140 0.979298990 C26 C 1.009469900 0.831883390 0.861252660 C27 C 0.298265460 0.901040640 0.554293580 C28 C 0.955650930 1.062972440 1.650763120 C29 C 1.013772700 0.780942920 0.929652490 N1 N 0.390333990 0.976874950 0.550520520 N2 N 0.913674330 1.105773890 1.423375100 N3 N 0.959942040 0.881261650 0.849327300 H1 H 0.754057640 1.024281500 0.889479790 H2 H 0.390638590 1.013516970 0.499427300 H3 H 0.836042150 1.089066090 1.132632360 H4 H 0.912620320 1.142082790 1.370020110 H5 H 0.841051450 0.909452550 1.395894540 H6 H 0.565974830 1.022557600 0.682223660 H7 H 0.757071770 0.850472550 1.136842330 H8 H 0.859920440 0.973215040 0.836422500 H9 H 0.564833550 0.841420260 0.935202400 H10 H 0.865468720 0.790968090 1.092942840 H11 H 0.958775930 0.918147990 0.797455520 H12 H 1.053554030 0.742617510 0.937277860 H13 H 0.986526140 1.067850660 1.768850360 H14 H 0.228471890 0.881113280 0.504449820 H15 H 0.979442270 1.153914550 1.623820180 H16 H 0.239545020 0.971654210 0.389717720 H17 H 1.044876760 0.836467920 0.812168010 O1 O 0.383804050 0.828560240 0.751431610 O2 O 0.967619200 0.730561010 1.057687610 O3 O 0.920217750 0.960683120 1.646102170 #END data_TH1_02577 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,1/2+z 3 1/2-x,1/2+y,1/2+z 4 1/2+x,1/2-y,+z _cell_length_a 22.1198 _cell_length_b 10.7257 _cell_length_c 12.1574 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.993200260 0.509783590 0.117205040 C2 C 1.111003660 0.839569740 0.428602270 C3 C 0.838347110 0.734887820 0.033041300 C4 C 1.090009050 0.624189660 0.181781360 C5 C 1.117037490 0.704714830 0.259149260 C6 C 0.807490310 0.781827500 -0.185374210 C7 C 0.904915640 0.637146360 0.164823440 C8 C 0.784354570 0.813275340 0.010070220 C9 C 1.082991610 0.754564350 0.346510760 C10 C 0.873343060 0.685118670 -0.053104130 C11 C 1.205061430 0.813870140 0.324010880 C12 C 1.021454630 0.722947220 0.355694320 C13 C 0.966378660 0.409013360 0.191394610 C14 C 0.924446910 0.610891310 -0.030365190 C15 C 0.929276620 0.600682660 0.277916340 C16 C 0.994998440 0.644373350 0.280257450 C17 C 0.945622320 0.201420550 0.255014410 C18 C 1.029700860 0.594948040 0.192918090 C19 C 0.973555130 0.282260050 0.178976560 C20 C 0.939669590 0.587729850 0.077548810 C21 C 0.881241960 0.164989120 0.423046680 C22 C 0.855050880 0.709568970 0.142474240 C23 C 0.904413580 0.379292850 0.352872090 C24 C 0.931640480 0.458333000 0.278734060 C25 C 0.910911210 0.249322450 0.342356410 C26 C 0.925397770 -0.007277710 0.317274180 C27 C 0.771936140 0.832474530 -0.106440160 C28 C 1.174908360 0.864957690 0.409862870 C29 C 0.891448240 0.032675460 0.403028660 N1 N 0.856794360 0.710199290 -0.160714650 N2 N 1.177583020 0.736020280 0.250308710 N3 N 0.951931670 0.073474430 0.244867650 H1 H 1.019996240 0.471683850 0.049832720 H2 H 0.881899290 0.674491300 -0.222225650 H3 H 1.116682990 0.586221990 0.114659160 H4 H 1.201856790 0.700249550 0.187730960 H5 H 0.996489040 0.762874990 0.423856530 H6 H 0.951151280 0.572921650 -0.097446580 H7 H 0.902520230 0.638733110 0.345181880 H8 H 1.000245610 0.244339990 0.111855180 H9 H 0.827177580 0.749245570 0.206918380 H10 H 0.877403140 0.413219620 0.420983770 H11 H 0.976788220 0.039403230 0.182308970 H12 H 0.871039670 -0.033552610 0.458900180 H13 H 1.197921560 0.926225960 0.466778820 H14 H 0.733231350 0.888745030 -0.128590000 H15 H 1.252534030 0.831629480 0.308772240 H16 H 0.798978850 0.795059450 -0.272334950 H17 H 0.933482080 -0.105177840 0.301090690 O1 O 0.753272940 0.857544580 0.084035270 O2 O 0.850781860 0.204934990 0.499733160 O3 O 1.082079410 0.884022330 0.505327200 #END data_TH1_02578 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,+y,1/2-z 4 1/2-x,1/2-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,-y,1/2+z 8 1/2+x,1/2+y,1/2-z _cell_length_a 15.9596 _cell_length_b 25.7037 _cell_length_c 13.9241 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.661827080 0.894091990 0.330615710 C2 C 0.939743710 0.935993310 0.073665560 C3 C 0.596286180 1.051096810 0.410228200 C4 C 0.733190380 0.880247040 0.165531350 C5 C 0.801815980 0.891359290 0.105145610 C6 C 0.431748030 1.086878240 0.398055960 C7 C 0.696279530 0.981476730 0.389289620 C8 C 0.578219690 1.105686360 0.438888250 C9 C 0.867055740 0.923999170 0.136702790 C10 C 0.532097330 1.017964720 0.377606810 C11 C 0.871755420 0.880354780 -0.046484310 C12 C 0.862918630 0.945471590 0.229548170 C13 C 0.705515400 0.873303790 0.420374140 C14 C 0.549944130 0.966265830 0.350629430 C15 C 0.781599190 0.954544670 0.390657170 C16 C 0.795986980 0.934670710 0.288581850 C17 C 0.733123880 0.814154970 0.550065070 C18 C 0.730889000 0.901828290 0.256010430 C19 C 0.686525760 0.827794260 0.467799350 C20 C 0.631237990 0.948609100 0.356658290 C21 C 0.847662230 0.832518830 0.670013730 C22 C 0.678743510 1.031923490 0.415593480 C23 C 0.816016190 0.892754150 0.533340090 C24 C 0.770599710 0.906129880 0.453038820 C25 C 0.798094920 0.846497130 0.583345850 C26 C 0.759689340 0.754387970 0.679413440 C27 C 0.490510840 1.120728680 0.430006170 C28 C 0.936494640 0.911401330 -0.020575970 C29 C 0.822903760 0.783728860 0.715169220 N1 N 0.451011790 1.036943770 0.372401090 N2 N 0.806049700 0.870294650 0.013731670 N3 N 0.715624150 0.768659990 0.599428670 H1 H 0.611617330 0.868752400 0.305444680 H2 H 0.405180150 1.013168750 0.349040540 H3 H 0.683163160 0.855010170 0.140486340 H4 H 0.759297180 0.846952820 -0.008701720 H5 H 0.914125360 0.970446540 0.251693580 H6 H 0.499951590 0.941011660 0.325552690 H7 H 0.831729910 0.979849300 0.415786850 H8 H 0.636505410 0.802564530 0.442711900 H9 H 0.726736330 1.058403170 0.440998810 H10 H 0.866402820 0.916809090 0.560791550 H11 H 0.669107950 0.745576710 0.575488610 H12 H 0.856586610 0.771383850 0.778600630 H13 H 0.987576310 0.918614970 -0.069851390 H14 H 0.473292300 1.159994550 0.449752270 H15 H 0.868258440 0.861746490 -0.116165740 H16 H 0.366295340 1.097346390 0.390980540 H17 H 0.740411110 0.718035690 0.711972650 O1 O 0.633320550 1.135182780 0.467488510 O2 O 0.904532070 0.860206970 0.700181790 O3 O 0.997229850 0.964372250 0.099848640 #END data_TH1_02579 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 1/2-x,1/2+y,-z 4 -x,-y,+z _cell_length_a 12.8738 _cell_length_b 29.58 _cell_length_c 10.5298 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.931740640 0.676283060 0.866336230 C2 C 0.778349660 0.692034260 1.382293460 C3 C 0.821370940 0.802608610 0.712407220 C4 C 0.967051990 0.672658390 1.108261800 C5 C 0.926862620 0.676789010 1.232284120 C6 C 0.953369870 0.860944130 0.581333150 C7 C 0.795806430 0.732585060 0.826187980 C8 C 0.778023760 0.845595980 0.661892360 C9 C 0.821609700 0.687591740 1.251948490 C10 C 0.926625350 0.791360620 0.694839660 C11 C 0.953777000 0.674055980 1.458159770 C12 C 0.756798840 0.694242510 1.145965800 C13 C 0.858190020 0.641509510 0.807864500 C14 C 0.966894370 0.750502120 0.743135450 C15 C 0.736915970 0.696284070 0.900111080 C16 C 0.795889580 0.690226730 1.024851710 C17 C 0.808993090 0.574339500 0.694786280 C18 C 0.901733740 0.679359970 1.006426120 C19 C 0.886972710 0.603054470 0.743101070 C20 C 0.901651180 0.721695700 0.807877920 C21 C 0.620367260 0.554722780 0.661848720 C22 C 0.756637860 0.772477440 0.778979100 C23 C 0.676318430 0.624287940 0.778961890 C24 C 0.752320620 0.652354540 0.826178060 C25 C 0.703284860 0.584746890 0.712366040 C26 C 0.761468160 0.506901020 0.581224280 C27 C 0.852993540 0.873782100 0.594903510 C28 C 0.853407370 0.684356970 1.483643800 C29 C 0.658491310 0.514937720 0.594807770 N1 N 0.990141080 0.821080980 0.629290220 N2 N 0.990461140 0.670273790 1.336765780 N3 N 0.835296580 0.535406260 0.629198950 H1 H 1.013411490 0.667900760 0.852178360 H2 H 1.065428230 0.812964180 0.616829430 H3 H 1.048398240 0.664310870 1.094117150 H4 H 1.065748450 0.662549270 1.322473290 H5 H 0.676157510 0.702524330 1.164297310 H6 H 1.048239670 0.742138660 0.729056370 H7 H 0.655370630 0.704657280 0.914248220 H8 H 0.968330120 0.594716470 0.729007970 H9 H 0.675989490 0.782119810 0.790892300 H10 H 0.594271610 0.631348690 0.790882450 H11 H 0.910981890 0.528025730 0.616730030 H12 H 0.601964590 0.491736670 0.555744570 H13 H 0.826740360 0.687109800 1.580737340 H14 H 0.826258010 0.905538270 0.555872670 H15 H 1.010648300 0.668232050 1.532183380 H16 H 1.010179930 0.881431110 0.531881390 H17 H 0.791252090 0.477531750 0.531736670 O1 O 0.686481750 0.856016700 0.676249980 O2 O 0.527774530 0.563216030 0.676152300 O3 O 0.686812220 0.701444410 1.401412170 #END data_TH1_02580 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,+z 3 1/4-x,1/4+y,1/4+z 4 1/4+x,1/4-y,1/4+z 5 +x,1/2+y,1/2+z 6 -x,1/2-y,1/2+z 7 1/4-x,3/4+y,3/4+z 8 1/4+x,3/4-y,3/4+z 9 1/2+x,+y,1/2+z 10 1/2-x,-y,1/2+z 11 3/4-x,1/4+y,3/4+z 12 3/4+x,1/4-y,3/4+z 13 1/2+x,1/2+y,+z 14 1/2-x,1/2-y,+z 15 3/4-x,3/4+y,1/4+z 16 3/4+x,3/4-y,1/4+z _cell_length_a 43.8335 _cell_length_b 21.4568 _cell_length_c 14.5851 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.663152650 0.875060880 0.646015720 C2 C 0.614659940 1.068585420 0.409767140 C3 C 0.584306210 0.840412630 0.815515750 C4 C 0.653850200 0.917652260 0.482234680 C5 C 0.641775710 0.965658820 0.427087820 C6 C 0.562174590 0.720083590 0.843199710 C7 C 0.621241330 0.909083940 0.745535410 C8 C 0.557025580 0.831915480 0.874815420 C9 C 0.627475710 1.017671230 0.467220980 C10 C 0.598772910 0.789088110 0.774029080 C11 C 0.632312920 1.008130990 0.277170720 C12 C 0.625371090 1.021169220 0.563359690 C13 C 0.684400740 0.911265630 0.709699970 C14 C 0.624631120 0.797690070 0.717937480 C15 C 0.636828810 0.970700570 0.721890960 C16 C 0.637141640 0.974357750 0.617290990 C17 C 0.730972210 0.935566520 0.788696050 C18 C 0.651447550 0.922380500 0.576115670 C19 C 0.714449330 0.897210510 0.727901490 C20 C 0.635555220 0.857143570 0.704285640 C21 C 0.734210940 1.028244180 0.894453850 C22 C 0.596006470 0.900599280 0.800263600 C23 C 0.686275850 1.000622500 0.810265200 C24 C 0.670113610 0.963237090 0.750950910 C25 C 0.717016980 0.987460490 0.830231160 C26 C 0.777842680 0.959039340 0.867139850 C27 C 0.547204880 0.767397210 0.885089860 C28 C 0.618294790 1.059356860 0.311369990 C29 C 0.765797000 1.009596080 0.909344920 N1 N 0.587205760 0.729914160 0.789162810 N2 N 0.643806490 0.962338010 0.332458380 N3 N 0.761226880 0.922725140 0.808482220 H1 H 0.674186220 0.834967800 0.614208750 H2 H 0.597593340 0.693256880 0.759410840 H3 H 0.664841420 0.877707550 0.450580430 H4 H 0.654046410 0.925077750 0.303888710 H5 H 0.614226360 1.061806210 0.592134380 H6 H 0.635628800 0.757768190 0.686240990 H7 H 0.625809720 1.010730730 0.753649160 H8 H 0.725432190 0.857268870 0.696212590 H9 H 0.584352870 0.939132820 0.833182100 H10 H 0.676194460 1.040899990 0.843352920 H11 H 0.771166380 0.885569380 0.778685950 H12 H 0.779533670 1.037399410 0.955404900 H13 H 0.609435500 1.094781590 0.265828500 H14 H 0.527463230 0.758110420 0.927423000 H15 H 0.635228570 1.000472170 0.204289000 H16 H 0.555217440 0.671866440 0.850027160 H17 H 0.801256870 0.944468170 0.877352170 O1 O 0.544086600 0.876070040 0.911575680 O2 O 0.722448780 1.073689670 0.931379610 O3 O 0.602099260 1.114301170 0.443453600 #END data_TH1_02581 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,1/2+z 3 1/2-x,+y,1/2+z 4 1/2+x,-y,+z _cell_length_a 13.5677 _cell_length_b 11.7713 _cell_length_c 18.0608 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.055403430 0.814335910 0.738460530 C2 C -0.033098510 1.294467360 0.710799200 C3 C -0.227894190 0.690789530 0.811077890 C4 C 0.058537020 0.998219030 0.659755090 C5 C 0.035874490 1.114904730 0.655139150 C6 C -0.319678180 0.507806160 0.741480690 C7 C -0.089368450 0.818987920 0.819715890 C8 C -0.325531360 0.652706050 0.839059850 C9 C -0.008862980 1.171438720 0.715023100 C10 C -0.182309070 0.636122630 0.750819820 C11 C 0.036217500 1.288906860 0.585358510 C12 C -0.030764890 1.109862060 0.779750040 C13 C 0.117658340 0.809752710 0.808875350 C14 C -0.089704860 0.672942590 0.724754040 C15 C -0.027291530 0.916837460 0.849924150 C16 C -0.008702900 0.995971950 0.784352970 C17 C 0.256280460 0.761723520 0.885389370 C18 C 0.036228510 0.940222850 0.723815320 C19 C 0.208279790 0.758279550 0.816182570 C20 C -0.044394330 0.763340790 0.759156780 C21 C 0.262309600 0.821069060 1.019412910 C22 C -0.179751050 0.782931280 0.845083290 C23 C 0.119732850 0.868709940 0.936964940 C24 C 0.072773530 0.865428620 0.869461540 C25 C 0.212393920 0.816886260 0.946164580 C26 C 0.395827560 0.712690340 0.961018900 C27 C -0.367491540 0.556600480 0.799121320 C28 C -0.006764900 1.348312920 0.640876490 C29 C 0.357717060 0.764274280 1.021632060 N1 N -0.229867510 0.545471680 0.717465570 N2 N 0.057319960 1.175718630 0.591506390 N3 N 0.347468790 0.710788560 0.894610400 H1 H 0.090064660 0.771366790 0.691734040 H2 H -0.197114410 0.506479870 0.674358360 H3 H 0.093059450 0.955385050 0.613224080 H4 H 0.089325790 1.135094050 0.548724190 H5 H -0.065208210 1.155839970 0.824859630 H6 H -0.055151830 0.630168120 0.678212520 H7 H -0.061907610 0.959740040 0.896577550 H8 H 0.242781680 0.715479620 0.769629660 H9 H -0.216784430 0.823195920 0.891340310 H10 H 0.087916590 0.910474850 0.984820320 H11 H 0.378734110 0.671364270 0.851049190 H12 H 0.397782650 0.764310330 1.073402670 H13 H -0.022535150 1.437814130 0.634319600 H14 H -0.438492270 0.524844330 0.816808140 H15 H 0.056317430 1.327447450 0.533033080 H16 H -0.349682050 0.436355610 0.711144870 H17 H 0.466581500 0.670075870 0.961604870 O1 O -0.366491630 0.699275120 0.891510930 O2 O 0.225246020 0.868712470 1.073075640 O3 O -0.072134790 1.345275270 0.762399920 #END data_TH1_02582 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 +x,-y,1/2+z _cell_length_a 16.179 _cell_length_b 14.5863 _cell_length_c 10.4277 _cell_angle_alpha 90.0 _cell_angle_beta 119.7831 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.089542230 0.675194340 0.839507740 C2 C 0.088386150 0.760693990 0.295473270 C3 C 0.326276730 0.486946230 1.035174710 C4 C 0.088688480 0.796933980 0.658054770 C5 C 0.088427920 0.814957790 0.525009360 C6 C 0.473796060 0.508642800 1.325148160 C7 C 0.176942640 0.539800100 0.832064550 C8 C 0.405626620 0.419437250 1.095469670 C9 C 0.088664380 0.742527980 0.436007410 C10 C 0.325120510 0.560369040 1.121850690 C11 C 0.087709020 0.923999790 0.351473020 C12 C 0.089175170 0.651628010 0.481611490 C13 C 0.003098230 0.612409320 0.786976030 C14 C 0.249505870 0.623972800 1.063544890 C15 C 0.089998370 0.540094940 0.677001260 C16 C 0.089434020 0.633907150 0.611432170 C17 C -0.144584830 0.558160080 0.761051280 C18 C 0.089185180 0.707274100 0.699782770 C19 C -0.069619600 0.622472450 0.818410020 C20 C 0.176647160 0.613221380 0.920289750 C21 C -0.223917840 0.416491810 0.611871640 C22 C 0.250800290 0.477785770 0.889158920 C23 C -0.069929930 0.476287820 0.642779480 C24 C 0.003297610 0.538988500 0.698673630 C25 C -0.145247590 0.484734900 0.672968710 C26 C -0.292469840 0.505031190 0.736567700 C27 C 0.479240370 0.436569580 1.247776630 C28 C 0.087912440 0.857570090 0.260875690 C29 C -0.297416730 0.432916110 0.651203410 N1 N 0.399498010 0.569207810 1.265506190 N2 N 0.087948080 0.904341920 0.479862600 N3 N -0.218796300 0.566291950 0.790587590 H1 H 0.089355460 0.731827670 0.907632920 H2 H 0.398524440 0.621794590 1.327328010 H3 H 0.088505570 0.853324780 0.725947550 H4 H 0.087785100 0.956061020 0.543721510 H5 H 0.089356670 0.597412960 0.410650960 H6 H 0.249289870 0.680394680 1.131361670 H7 H 0.090192620 0.483547620 0.608984550 H8 H -0.069780800 0.678887870 0.886279680 H9 H 0.253791770 0.420530270 0.825313230 H10 H -0.072525760 0.419009810 0.574635730 H11 H -0.218176480 0.618882310 0.853639770 H12 H -0.356640800 0.385622530 0.610143290 H13 H 0.087718160 0.875327840 0.160025790 H14 H 0.538962320 0.389844710 1.298069460 H15 H 0.087344690 0.996319600 0.327604980 H16 H 0.527786020 0.522471510 1.438382260 H17 H -0.346385730 0.518341420 0.766933420 O1 O 0.407944290 0.354975290 1.021649110 O2 O -0.225772920 0.351984910 0.534887320 O3 O 0.088616520 0.698487460 0.216372790 #END data_TH1_02583 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 -x,-y,-z 4 +x,-y,1/2+z _cell_length_a 9.2411 _cell_length_b 10.9003 _cell_length_c 34.0894 _cell_angle_alpha 90.0 _cell_angle_beta 110.6258 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.719620600 0.294439410 0.895803020 C2 C 0.087921880 0.462863740 0.854350970 C3 C 0.636019580 -0.054964600 0.832311460 C4 C 0.514522700 0.464931290 0.866607750 C5 C 0.359855750 0.502578580 0.856942830 C6 C 0.788367330 -0.122068960 0.778069810 C7 C 0.591816000 0.094040430 0.879319370 C8 C 0.601560420 -0.176864460 0.811497990 C9 C 0.251337460 0.424164100 0.864412800 C10 C 0.743041190 0.025309810 0.824964800 C11 C 0.163185430 0.656549890 0.830212290 C12 C 0.299274080 0.307368710 0.881695560 C13 C 0.765275760 0.258807750 0.941926550 C14 C 0.774843860 0.140679750 0.844876860 C15 C 0.521295720 0.147763370 0.909907930 C16 C 0.450179140 0.270468120 0.891146550 C17 C 0.920931460 0.255411990 1.015113610 C18 C 0.557999920 0.350110680 0.883492350 C19 C 0.895703280 0.297015700 0.974066890 C20 C 0.699552340 0.173783050 0.871670360 C21 C 0.839963770 0.131561640 1.066350260 C22 C 0.560926330 -0.018528910 0.859858640 C23 C 0.682380090 0.138606730 0.989696060 C24 C 0.657571890 0.179113730 0.949614120 C25 C 0.814588150 0.176037310 1.023195150 C26 C 1.078595040 0.253302170 1.088276290 C27 C 0.686839040 -0.203515690 0.783764200 C28 C 0.053160680 0.585679950 0.836613140 C29 C 0.980989810 0.176955790 1.098175570 N1 N 0.816756330 -0.010798670 0.797838260 N2 N 0.312334420 0.617452430 0.839922920 N3 N 1.050941910 0.292083190 1.048141970 H1 H 0.802755550 0.355923480 0.889888440 H2 H 0.893291860 0.046784370 0.792627810 H3 H 0.597367280 0.526143910 0.860720180 H4 H 0.390174410 0.673406930 0.834601910 H5 H 0.212951610 0.249177130 0.887064130 H6 H 0.857643360 0.201952740 0.838994890 H7 H 0.438282940 0.086368920 0.915810320 H8 H 0.978494290 0.358252340 0.968164410 H9 H 0.479186250 -0.082412000 0.864852060 H10 H 0.602749010 0.077466100 0.996950430 H11 H 1.126881290 0.348880100 1.042287470 H12 H 1.006096330 0.147895720 1.130232510 H13 H -0.063863280 0.619229590 0.828601250 H14 H 0.666881240 -0.290832730 0.767666440 H15 H 0.139546570 0.748010880 0.817075120 H16 H 0.852772440 -0.140246600 0.757595890 H17 H 1.183888020 0.287970490 1.111488210 O1 O 0.508603030 -0.248135910 0.817486690 O2 O 0.748634020 0.062298530 1.074034530 O3 O -0.008433570 0.395815680 0.860619100 #END data_TH1_02584 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,1/2+y,1/2-z 4 1/2-x,-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,1/2-y,1/2+z 8 1/2+x,+y,1/2-z _cell_length_a 20.0464 _cell_length_b 21.3963 _cell_length_c 14.5117 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.720904780 0.064775790 0.357423230 C2 C 0.540316520 0.104987260 0.050884200 C3 C 0.578126240 0.038894490 0.576534630 C4 C 0.683589980 0.036702360 0.191647150 C5 C 0.638711690 0.047817600 0.118648610 C6 C 0.585259970 -0.063428100 0.695025730 C7 C 0.622625900 0.096084500 0.446863640 C8 C 0.527235230 0.032948560 0.650569800 C9 C 0.587930000 0.092855630 0.127397130 C10 C 0.628944300 -0.005935360 0.566042000 C11 C 0.601165710 0.024235020 -0.034860380 C12 C 0.582488410 0.126749310 0.210160670 C13 C 0.748209730 0.130272380 0.375681880 C14 C 0.676948060 0.000177380 0.495600140 C15 C 0.627475470 0.148275160 0.375340510 C16 C 0.626243200 0.115961720 0.281481170 C17 C 0.831411900 0.209332950 0.399869700 C18 C 0.677018780 0.070602700 0.271796650 C19 C 0.814507270 0.146434250 0.382698790 C20 C 0.673401510 0.050735320 0.437084570 C21 C 0.798598190 0.321468010 0.427830220 C22 C 0.575817840 0.090043420 0.515658140 C23 C 0.714066770 0.237033020 0.402176870 C24 C 0.697474520 0.175665680 0.385424790 C25 C 0.781375950 0.254995040 0.409710330 C26 C 0.915565800 0.287756270 0.423950340 C27 C 0.535148700 -0.022019270 0.708872240 C28 C 0.551268390 0.066832690 -0.030929230 C29 C 0.869931340 0.333925870 0.434110920 N1 N 0.631086450 -0.056221830 0.626053560 N2 N 0.643933800 0.014524840 0.037127030 N3 N 0.897608360 0.227146610 0.407327160 H1 H 0.760067960 0.029771130 0.349913690 H2 H 0.667492120 -0.088242600 0.618420260 H3 H 0.722605300 0.001838030 0.184196870 H4 H 0.680304490 -0.017680910 0.031019900 H5 H 0.542861340 0.161082000 0.214728210 H6 H 0.715966440 -0.034678500 0.488093770 H7 H 0.588368040 0.183223250 0.382840980 H8 H 0.853504400 0.111554730 0.375221330 H9 H 0.536081290 0.123741800 0.525562680 H10 H 0.676737240 0.273291320 0.410099330 H11 H 0.933328640 0.194396420 0.400263180 H12 H 0.885718360 0.381436990 0.447222570 H13 H 0.518239880 0.073427380 -0.089054060 H14 H 0.499660710 -0.029023830 0.764051760 H15 H 0.610077270 -0.004525360 -0.095041410 H16 H 0.591937930 -0.104526410 0.737622600 H17 H 0.968761000 0.296114040 0.428388200 O1 O 0.482530570 0.071529910 0.660829390 O2 O 0.755701490 0.361967100 0.436649770 O3 O 0.495694320 0.144040400 0.057183810 #END data_TH1_02585 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,-z _cell_length_a 9.7632 _cell_length_b 14.5974 _cell_length_c 9.4408 _cell_angle_alpha 91.0066 _cell_angle_beta 95.1214 _cell_angle_gamma 81.4553 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.600730990 0.218175800 0.638934600 C2 C 0.392499440 0.230301860 1.196397850 C3 C 0.926372790 -0.016036650 0.694817640 C4 C 0.392310450 0.224557240 0.792200920 C5 C 0.345688580 0.227443020 0.929548000 C6 C 0.947064320 -0.162037480 0.499891410 C7 C 0.807339350 0.131732010 0.768500730 C8 C 1.041312240 -0.094540240 0.720793110 C9 C 0.440445640 0.227268440 1.051020570 C10 C 0.829728310 -0.014920090 0.574729810 C11 C 0.157376120 0.233302840 1.078767300 C12 C 0.582722320 0.224159190 1.033625460 C13 C 0.680649600 0.300712300 0.643604520 C14 C 0.721157480 0.059887840 0.551146640 C15 C 0.777997190 0.217775890 0.861736230 C16 C 0.628414050 0.221336230 0.899657670 C17 C 0.747643570 0.441704090 0.564249240 C18 C 0.532162810 0.221552790 0.778554200 C19 C 0.665386810 0.370125810 0.544027820 C20 C 0.710985360 0.131996520 0.647474180 C21 C 0.931268730 0.517472250 0.706762170 C22 C 0.913242460 0.058662130 0.791342370 C23 C 0.857174780 0.370460550 0.784197160 C24 C 0.776984930 0.300541280 0.764632290 C25 C 0.843959590 0.442356140 0.684304440 C26 C 0.813167970 0.582887650 0.482775930 C27 C 1.043368740 -0.167398380 0.613117960 C28 C 0.242951810 0.233308690 1.199859370 C29 C 0.907644400 0.587628900 0.595779940 N1 N 0.842913360 -0.088531070 0.479928910 N2 N 0.205741030 0.230484060 0.946999880 N3 N 0.734876240 0.512543460 0.466116270 H1 H 0.526422200 0.218339110 0.545537440 H2 H 0.773646750 -0.087587460 0.394073470 H3 H 0.318328880 0.224715920 0.699142190 H4 H 0.138124820 0.230597870 0.859935280 H5 H 0.653005900 0.224098280 1.129245860 H6 H 0.647116050 0.060080190 0.458131030 H7 H 0.852194420 0.217605280 0.954992780 H8 H 0.591366580 0.370264540 0.451004100 H9 H 0.989303680 0.055723040 0.882725070 H10 H 0.932253030 0.372953360 0.875460600 H11 H 0.665894900 0.511937860 0.380290810 H12 H 0.968022270 0.644175780 0.605940230 H13 H 0.201508290 0.235575990 1.302555240 H14 H 1.124517390 -0.226484490 0.625944470 H15 H 0.046026090 0.235524310 1.079224010 H16 H 0.946916390 -0.215473760 0.418830310 H17 H 0.794181800 0.634351530 0.399291020 O1 O 1.126587990 -0.096808740 0.824876250 O2 O 1.015859150 0.519259070 0.810716100 O3 O 0.473488790 0.230171160 1.303624380 #END data_TH1_02586 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 21.6614 _cell_length_b 21.7464 _cell_length_c 14.5507 _cell_angle_alpha 90.0 _cell_angle_beta 112.5345 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.269910830 0.944950900 0.344209940 C2 C 0.206859100 1.168874400 0.506592410 C3 C 0.180747810 0.811404740 0.475074770 C4 C 0.220185930 1.054909890 0.315685700 C5 C 0.205649370 1.108579560 0.357957720 C6 C 0.093424260 0.721620590 0.359852070 C7 C 0.252048360 0.898766100 0.485812460 C8 C 0.151872560 0.766835290 0.525164090 C9 C 0.221940350 1.112514100 0.461168900 C10 C 0.164614680 0.808639500 0.371809400 C11 C 0.160326300 1.210948050 0.337241930 C12 C 0.253004250 1.062060790 0.521822660 C13 C 0.344697670 0.937269590 0.404652610 C14 C 0.192298940 0.851134650 0.325094370 C15 C 0.300527040 0.951056190 0.535192100 C16 C 0.267227010 1.009641410 0.480694840 C17 C 0.460333050 0.921737340 0.432985780 C18 C 0.250608220 1.006290620 0.376936210 C19 C 0.393214570 0.927975990 0.366658990 C20 C 0.235435810 0.895478760 0.382050830 C21 C 0.548216810 0.918432670 0.607153770 C22 C 0.224982450 0.857250110 0.531280420 C23 C 0.426904490 0.934485810 0.573050470 C24 C 0.361370200 0.940581610 0.508427430 C25 C 0.477608830 0.924946190 0.536486670 C26 C 0.575855820 0.906115970 0.459652470 C27 C 0.106855240 0.721739780 0.458747670 C28 C 0.174663190 1.217714650 0.435829740 C29 C 0.595826000 0.908743670 0.559900020 N1 N 0.121066670 0.763472870 0.316691600 N2 N 0.175067480 1.158298900 0.298452970 N3 N 0.510337850 0.912339280 0.397220140 H1 H 0.257073760 0.942390690 0.264150400 H2 H 0.109593230 0.761578840 0.242813070 H3 H 0.207405810 1.052339820 0.235943650 H4 H 0.163451730 1.155381690 0.224621160 H5 H 0.264898240 1.066534740 0.600981070 H6 H 0.179526470 0.848602190 0.245351090 H7 H 0.313339680 0.953610960 0.615129510 H8 H 0.380410430 0.925424000 0.286909810 H9 H 0.236396890 0.858146100 0.610606440 H10 H 0.441835000 0.936730750 0.653103590 H11 H 0.497862890 0.910057830 0.323134730 H12 H 0.648048300 0.903647020 0.607321940 H13 H 0.162367460 1.259947160 0.464244870 H14 H 0.084187300 0.688011290 0.490675560 H15 H 0.136432840 1.246717750 0.283555380 H16 H 0.060118940 0.688486410 0.309351630 H17 H 0.610490840 0.898953190 0.423207840 O1 O 0.165305940 0.768497530 0.615102950 O2 O 0.564287980 0.921075450 0.697640350 O3 O 0.220650010 1.173191460 0.596407250 #END data_TH1_02587 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 20.8281 _cell_length_b 10.4183 _cell_length_c 26.7585 _cell_angle_alpha 90.0 _cell_angle_beta 81.5671 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.203232440 0.872910890 0.589774020 C2 C -0.029669710 0.735773400 0.506973470 C3 C 0.141961680 0.778333780 0.746462180 C4 C 0.149289210 0.749958890 0.522778750 C5 C 0.091594100 0.718802400 0.503750400 C6 C 0.217629100 0.624203970 0.799926380 C7 C 0.126632640 0.883119030 0.668561660 C8 C 0.117831980 0.749659090 0.800387210 C9 C 0.031491700 0.767952500 0.526706260 C10 C 0.201634270 0.729139580 0.722653550 C11 C 0.038096660 0.607261880 0.442813650 C12 C 0.029697110 0.848808090 0.569015370 C13 C 0.201276480 1.019486290 0.589564190 C14 C 0.224046520 0.756966320 0.671500680 C15 C 0.092762360 0.965003000 0.632895700 C16 C 0.085957970 0.879315740 0.587640070 C17 C 0.241229320 1.233559540 0.572334750 C18 C 0.145997100 0.829317960 0.564230710 C19 C 0.250947290 1.099676860 0.569371280 C20 C 0.186647480 0.833114750 0.645106740 C21 C 0.170895650 1.425716330 0.598907340 C22 C 0.104836490 0.855863540 0.718491230 C23 C 0.131869470 1.200287690 0.615843070 C24 C 0.141268380 1.069592570 0.612987680 C25 C 0.181707250 1.284700870 0.595557860 C26 C 0.282230380 1.447111490 0.554704910 C27 C 0.160747820 0.668426390 0.825061180 C28 C -0.021224420 0.651248810 0.463097880 C29 C 0.226221740 1.502485900 0.576510360 N1 N 0.238061560 0.652866810 0.750276520 N2 N 0.093206680 0.639231600 0.462126690 N3 N 0.290188690 1.316866510 0.552410050 H1 H 0.249540570 0.834301290 0.571698900 H2 H 0.280744450 0.617770680 0.733165070 H3 H 0.195425490 0.711518390 0.504786900 H4 H 0.136264260 0.604166520 0.445762550 H5 H -0.017327300 0.885056660 0.585828390 H6 H 0.270169770 0.718529040 0.653480750 H7 H 0.046523440 1.003545540 0.650945780 H8 H 0.297069280 1.061187680 0.551372650 H9 H 0.059127600 0.892253460 0.737913120 H10 H 0.086629610 1.242673960 0.633474750 H11 H 0.332739270 1.280063300 0.535810730 H12 H 0.221425490 1.605849770 0.577735130 H13 H -0.063925720 0.624211970 0.446950290 H14 H 0.145920380 0.644043720 0.864346840 H15 H 0.045324540 0.544417120 0.410224460 H16 H 0.250139990 0.563760990 0.817621390 H17 H 0.323843340 1.502560820 0.537873260 O1 O 0.065929080 0.791613300 0.821818670 O2 O 0.119357580 1.472177930 0.619017610 O3 O -0.082548180 0.777625790 0.526468730 #END data_TH1_02588 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 +x,-y,1/2+z 3 1/2+x,1/2+y,+z 4 1/2+x,1/2-y,1/2+z _cell_length_a 8.1312 _cell_length_b 36.0933 _cell_length_c 10.9066 _cell_angle_alpha 90.0 _cell_angle_beta 65.605 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.446179320 0.885218510 0.536662360 C2 C 0.113625710 0.745621050 0.774517630 C3 C -0.030847610 0.949275670 0.602303840 C4 C 0.414546350 0.831221660 0.701312120 C5 C 0.330750220 0.797312860 0.756849300 C6 C -0.085632520 1.019119480 0.721715940 C7 C 0.155106040 0.894676110 0.523685120 C8 C -0.198402290 0.969807470 0.621801880 C9 C 0.202865850 0.781368940 0.716662040 C10 C 0.097939530 0.964567730 0.642939130 C11 C 0.294096640 0.746261390 0.907631550 C12 C 0.159542000 0.799750340 0.620083060 C13 C 0.523946090 0.876932950 0.385913020 C14 C 0.256360660 0.944853210 0.623939200 C15 C 0.210233360 0.856334410 0.460688260 C16 C 0.241185480 0.832847960 0.565774380 C17 C 0.749079970 0.874125890 0.158390920 C18 C 0.369395030 0.848558130 0.607001860 C19 C 0.698755100 0.883405060 0.294730200 C20 C 0.283359120 0.910351080 0.564941220 C21 C 0.674317010 0.848582540 -0.027616590 C22 C 0.000566910 0.913958650 0.542304050 C23 C 0.445185430 0.852197800 0.211452250 C24 C 0.395824470 0.861238560 0.344559640 C25 C 0.622812650 0.858480810 0.115887590 C26 C 0.976629690 0.871580120 -0.068777230 C27 C -0.214753310 1.006013990 0.684955850 C28 C 0.170128330 0.729449440 0.873402630 C29 C 0.861911700 0.856470590 -0.116247220 N1 N 0.066648950 0.999328380 0.701960910 N2 N 0.373080900 0.779164110 0.851935300 N3 N 0.923781050 0.880280730 0.064115490 H1 H 0.545080650 0.897327390 0.568515240 H2 H 0.158982230 1.010217290 0.730958150 H3 H 0.513062510 0.843293170 0.733014930 H4 H 0.464615270 0.790623810 0.880548330 H5 H 0.060564260 0.786756620 0.591288600 H6 H 0.354911160 0.956903510 0.655651570 H7 H 0.111470700 0.844245210 0.428892010 H8 H 0.797232030 0.895469080 0.326489730 H9 H -0.101168060 0.902959120 0.512132050 H10 H 0.351194530 0.840120630 0.175521670 H11 H 1.013906940 0.891478330 0.094750960 H12 H 0.907804200 0.849897890 -0.221974730 H13 H 0.110046330 0.703419620 0.919278480 H14 H -0.333755450 1.022340160 0.701945900 H15 H 0.337762920 0.734667200 0.980859390 H16 H -0.095419750 1.045946500 0.768747670 H17 H 1.116434020 0.877635220 -0.133076780 O1 O -0.312328230 0.956944560 0.587087330 O2 O 0.566185390 0.834928300 -0.066671330 O3 O 0.001749090 0.731278310 0.740822010 #END data_TH1_02589 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 +z,+x,+y 3 +y,+z,+x 4 -x,-y,-z 5 -z,-x,-y 6 -y,-z,-x _cell_length_a 24.9508 _cell_length_b 24.9508 _cell_length_c 24.9508 _cell_angle_alpha 117.1362 _cell_angle_beta 117.1362 _cell_angle_gamma 117.1362 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.705736510 0.308254510 0.120369170 C2 C 1.051202040 0.416951860 0.322101330 C3 C 0.431393530 -0.031421250 -0.107841670 C4 C 0.902559870 0.439283970 0.297348670 C5 C 0.984518540 0.462928220 0.343288640 C6 C 0.298492160 -0.108778590 -0.117662120 C7 C 0.586421490 0.119179890 -0.026639770 C8 C 0.338208920 -0.149539280 -0.188543660 C9 C 0.965393320 0.392859190 0.274602940 C10 C 0.452592330 0.040294120 -0.037670000 C11 C 1.166286230 0.580695650 0.503862940 C12 C 0.863141880 0.298623980 0.159163110 C13 C 0.681413720 0.298224840 0.045333520 C14 C 0.541176300 0.152147970 0.038534710 C15 C 0.668319660 0.177412060 -0.008396620 C16 C 0.783052310 0.275414340 0.114179570 C17 C 0.654507310 0.332324920 -0.032317570 C18 C 0.803322190 0.346466270 0.184088230 C19 C 0.678361950 0.350559000 0.042172120 C20 C 0.606803710 0.190319620 0.043350320 C21 C 0.608858010 0.241884800 -0.181348240 C22 C 0.499922160 0.010032520 -0.100969130 C23 C 0.637812260 0.209451790 -0.097299540 C24 C 0.661075300 0.227145920 -0.024653760 C25 C 0.634100490 0.261747100 -0.102459520 C26 C 0.627874920 0.367624520 -0.108943240 C27 C 0.273623790 -0.182048200 -0.187435750 C28 C 1.153206640 0.516790950 0.442533990 C29 C 0.607485030 0.300823000 -0.178588190 N1 N 0.385013230 -0.000737760 -0.044620590 N2 N 1.085214450 0.555590470 0.456862620 N3 N 0.650786990 0.383666610 -0.037587830 H1 H 0.721419900 0.363100540 0.174347460 H2 H 0.400331660 0.050722960 0.005667200 H3 H 0.918146410 0.493890990 0.351085180 H4 H 1.098718320 0.605608340 0.505851980 H5 H 0.850985130 0.246343610 0.108558770 H6 H 0.556829580 0.206809240 0.092317790 H7 H 0.652657190 0.122644460 -0.062292900 H8 H 0.693980430 0.405178940 0.095944650 H9 H 0.481420150 -0.047284730 -0.156122810 H10 H 0.621718480 0.155612420 -0.152383950 H11 H 0.665413840 0.434132440 0.012675980 H12 H 0.589598710 0.289813340 -0.234090340 H13 H 1.218915860 0.538863080 0.482179190 H14 H 0.204620690 -0.267000400 -0.244279710 H15 H 1.241460410 0.655156900 0.593402210 H16 H 0.251469230 -0.131400580 -0.115646450 H17 H 0.627219320 0.412079150 -0.105714340 O1 O 0.318397080 -0.213368310 -0.250410820 O2 O 0.590797150 0.180622800 -0.243205390 O3 O 1.036098340 0.356860980 0.263608920 #END data_TH1_02590 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 3/4-y,1/4+x,1/4+z 3 -x,1/2-y,+z 4 1/4+y,1/4-x,1/4+z 5 1/2+x,1/2+y,1/2+z 6 1/4-y,3/4+x,3/4+z 7 1/2-x,-y,1/2+z 8 3/4+y,3/4-x,3/4+z 9 -x,-y,-z 10 1/4+y,3/4-x,3/4-z 11 +x,1/2+y,-z 12 3/4-y,3/4+x,3/4-z 13 1/2-x,1/2-y,1/2-z 14 3/4+y,1/4-x,1/4-z 15 1/2+x,+y,1/2-z 16 1/4-y,1/4+x,1/4-z _cell_length_a 21.4379 _cell_length_b 21.4379 _cell_length_c 27.3114 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.166266870 -0.070770940 0.587530870 C2 C 0.175312830 -0.131192090 0.794390940 C3 C -0.024686330 -0.008968350 0.576194790 C4 C 0.220822410 -0.059379780 0.671666370 C5 C 0.221436140 -0.075129270 0.721788910 C6 C -0.055225680 0.104364420 0.532278480 C7 C 0.053836190 -0.083426340 0.600822530 C8 C -0.091494840 0.009379670 0.573549310 C9 C 0.175143660 -0.114258020 0.741591600 C10 C 0.022381230 0.029753020 0.557035330 C11 C 0.269502110 -0.066710380 0.801076780 C12 C 0.128096270 -0.137528290 0.710649210 C13 C 0.164902350 -0.135006770 0.563340530 C14 C 0.085584130 0.011882120 0.559738390 C15 C 0.080161730 -0.143176090 0.623228740 C16 C 0.127421690 -0.122204290 0.661721260 C17 C 0.196286860 -0.216256840 0.508053620 C18 C 0.174189420 -0.082868120 0.642299270 C19 C 0.203738600 -0.155261130 0.526460150 C20 C 0.100644890 -0.044110670 0.581436460 C21 C 0.141597270 -0.320344570 0.507908840 C22 C -0.007826570 -0.065909260 0.598149690 C23 C 0.110926660 -0.233891590 0.564709970 C24 C 0.118129490 -0.174373010 0.582717930 C25 C 0.149895510 -0.255930330 0.527027740 C26 C 0.228476720 -0.296969720 0.452362870 C27 C -0.102723040 0.069325420 0.549968530 C28 C 0.226415040 -0.104071240 0.822419580 C29 C 0.184829740 -0.337450530 0.468974310 N1 N 0.005646650 0.085762420 0.535452390 N2 N 0.267667910 -0.052287800 0.752331450 N3 N 0.234563290 -0.238071270 0.470967870 H1 H 0.202360220 -0.040416650 0.572567080 H2 H 0.039401240 0.113395630 0.521766600 H3 H 0.256764080 -0.029144560 0.656746730 H4 H 0.300742630 -0.024295100 0.738084570 H5 H 0.093136090 -0.167525760 0.727015520 H6 H 0.121551710 0.042102370 0.544838390 H7 H 0.044120230 -0.173480380 0.638170960 H8 H 0.239682930 -0.125012690 0.511560940 H9 H -0.045157740 -0.094662940 0.612546730 H10 H 0.075665790 -0.265571360 0.578527180 H11 H 0.267726230 -0.209603800 0.457445320 H12 H 0.181179540 -0.383745710 0.453499000 H13 H 0.229134300 -0.114614300 0.861087170 H14 H -0.150408190 0.085329490 0.546903710 H15 H 0.307794240 -0.046147580 0.821300540 H16 H -0.062656580 0.149010290 0.514648360 H17 H 0.260992550 -0.308840650 0.423471800 O1 O -0.133213290 -0.023726860 0.590051860 O2 O 0.101412760 -0.355638410 0.523957340 O3 O 0.135354270 -0.165222730 0.812353980 #END data_TH1_02591 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,-z _cell_length_a 28.9777 _cell_length_b 7.9464 _cell_length_c 16.4407 _cell_angle_alpha 90.0 _cell_angle_beta 47.4516 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.037297850 0.352552520 0.223691300 C2 C 0.134409070 0.480894680 -0.215602180 C3 C -0.084092200 0.782900300 0.395521270 C4 C 0.059248000 0.246249190 0.051366600 C5 C 0.083316590 0.282258210 -0.055266280 C6 C -0.208464850 0.747301100 0.592438110 C7 C 0.015585810 0.655445130 0.244524640 C8 C -0.123242400 0.936765060 0.450297930 C9 C 0.108884780 0.441470600 -0.103209660 C10 C -0.108912510 0.622363650 0.441528010 C11 C 0.105109480 0.192464750 -0.218035580 C12 C 0.110124120 0.564636510 -0.043205510 C13 C 0.092945940 0.395911330 0.211894430 C14 C -0.071356170 0.477316560 0.388882820 C15 C 0.084297040 0.647825300 0.136940790 C16 C 0.086652150 0.529718200 0.060879380 C17 C 0.169484210 0.354263690 0.225799710 C18 C 0.061109770 0.369317750 0.108066570 C19 C 0.117791420 0.295165240 0.242311950 C20 C -0.009917660 0.494974820 0.291606820 C21 C 0.249893920 0.577417020 0.161138700 C22 C -0.021138650 0.796874000 0.296025160 C23 C 0.168961280 0.613796690 0.148705400 C24 C 0.118506930 0.556326970 0.164765260 C25 C 0.195383760 0.513756790 0.178948700 C26 C 0.245702020 0.309932780 0.240520920 C27 C -0.187513080 0.905228760 0.552624910 C28 C 0.130318940 0.342856680 -0.268858640 C29 C 0.272814040 0.461923460 0.195924950 N1 N -0.170882150 0.609008170 0.539448660 N2 N 0.082147270 0.161315710 -0.114504300 N3 N 0.195581430 0.256100280 0.255491740 H1 H 0.017593380 0.228777800 0.260058520 H2 H -0.188544350 0.494015760 0.572221440 H3 H 0.039614950 0.122978420 0.087623050 H4 H 0.063827620 0.047484710 -0.080036590 H5 H 0.130109090 0.685935020 -0.082409640 H6 H -0.090963280 0.354001780 0.425076740 H7 H 0.103967190 0.771417040 0.100631640 H8 H 0.098150480 0.171887220 0.278541140 H9 H -0.003439450 0.922224650 0.262746200 H10 H 0.189972880 0.735955230 0.112854500 H11 H 0.176974000 0.142020470 0.289002320 H12 H 0.312419240 0.500929240 0.185155810 H13 H 0.148094050 0.363623840 -0.350824290 H14 H -0.218406070 1.012119060 0.596472350 H15 H 0.101677700 0.088449170 -0.256293690 H16 H -0.256045600 0.721409880 0.668304650 H17 H 0.262075270 0.222459300 0.266845110 O1 O -0.102472170 1.077838680 0.411481470 O2 O 0.273132120 0.716128990 0.120444480 O3 O 0.156876550 0.618960710 -0.258815210 #END data_TH1_02592 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,1/2+y,1/2-z 4 1/2-x,-y,1/2+z _cell_length_a 21.0155 _cell_length_b 14.2647 _cell_length_c 9.8402 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.410709010 0.730950910 0.897784630 C2 C 0.680617860 0.648497700 0.925782130 C3 C 0.334978970 0.450274770 0.919589030 C4 C 0.520618450 0.761296730 1.008414690 C5 C 0.586011820 0.739335150 1.012133010 C6 C 0.239812980 0.403056090 1.104665900 C7 C 0.405501980 0.566794230 0.824536810 C8 C 0.311097930 0.352155240 0.921460650 C9 C 0.611731490 0.672230050 0.922808700 C10 C 0.310334440 0.518239640 1.008929030 C11 C 0.689564480 0.763719110 1.109962960 C12 C 0.571242840 0.627189740 0.829475350 C13 C 0.401394730 0.757157520 0.748579670 C14 C 0.333328380 0.611079780 1.006251730 C15 C 0.457064000 0.606646760 0.731599800 C16 C 0.507406830 0.648532380 0.825705060 C17 C 0.367309180 0.850559280 0.559047190 C18 C 0.482186790 0.716062900 0.915964070 C19 C 0.372038900 0.836863000 0.700594930 C20 C 0.380340760 0.634368930 0.914800080 C21 C 0.387473410 0.797566560 0.318499780 C22 C 0.382999870 0.476215890 0.827290520 C23 C 0.421912700 0.703137620 0.520106120 C24 C 0.426569360 0.689650510 0.658224950 C25 C 0.392180000 0.783882830 0.467970580 C26 C 0.332749700 0.945194150 0.370733070 C27 C 0.261440140 0.334380640 1.021593380 C28 C 0.717301930 0.699940510 1.026967110 C29 C 0.355643840 0.883872140 0.277714260 N1 N 0.263080790 0.492501570 1.099650560 N2 N 0.625970840 0.783528250 1.103893440 N3 N 0.338069160 0.929948400 0.507444070 H1 H 0.391276840 0.783055560 0.967453060 H2 H 0.245515010 0.541246210 1.163481800 H3 H 0.501242730 0.813190370 1.077794430 H4 H 0.607465050 0.831516590 1.167717480 H5 H 0.592505010 0.575869790 0.762105470 H6 H 0.313986800 0.663003430 1.075627880 H7 H 0.476466170 0.554615450 0.662044430 H8 H 0.352684240 0.888746420 0.770017500 H9 H 0.400971860 0.422267330 0.759866400 H10 H 0.440566090 0.653142900 0.447333870 H11 H 0.320306310 0.977564900 0.572797930 H12 H 0.350691640 0.897922220 0.170225220 H13 H 0.767750050 0.685813260 1.034256160 H14 H 0.242068510 0.264277790 1.028038840 H15 H 0.716040170 0.802622270 1.185721730 H16 H 0.202956160 0.391180740 1.179664400 H17 H 0.308970860 1.009660710 0.342369950 O1 O 0.331984490 0.291879270 0.844415810 O2 O 0.408841480 0.740237630 0.237435570 O3 O 0.703945400 0.590173680 0.848774830 #END data_TH1_02593 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 +z,+x,+y 3 +y,+z,+x 4 -x,-y,-z 5 -z,-x,-y 6 -y,-z,-x _cell_length_a 18.5237 _cell_length_b 18.5237 _cell_length_c 18.5237 _cell_angle_alpha 111.8551 _cell_angle_beta 111.8551 _cell_angle_gamma 111.8551 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.886745390 0.357861920 0.583979790 C2 C 0.510363680 0.045079460 0.217931970 C3 C 0.874481560 0.245225160 0.748639300 C4 C 0.783629850 0.234656010 0.398276490 C5 C 0.690886960 0.158740120 0.310724860 C6 C 1.022659200 0.237628700 0.851287390 C7 C 0.808336540 0.286594730 0.644740060 C8 C 0.865457590 0.205508120 0.803853720 C9 C 0.608533140 0.125083660 0.309814030 C10 C 0.955801950 0.278412180 0.747845220 C11 C 0.590465680 0.042339690 0.138144810 C12 C 0.619949130 0.168270780 0.397639130 C13 C 0.873713860 0.436654350 0.624521150 C14 C 0.963607840 0.315948540 0.695246810 C15 C 0.735687060 0.296976020 0.584259460 C16 C 0.710410090 0.242369440 0.483158820 C17 C 0.910682240 0.594990850 0.693646490 C18 C 0.792517220 0.275489770 0.483063910 C19 C 0.932951540 0.531036160 0.658421950 C20 C 0.890386760 0.319686340 0.644551750 C21 C 0.804972960 0.629803490 0.731189740 C22 C 0.800843270 0.249985430 0.696121150 C23 C 0.770026470 0.466146090 0.659097590 C24 C 0.791652160 0.403625460 0.624695840 C25 C 0.829181790 0.563023470 0.694221190 C26 C 0.949063960 0.754099470 0.762885140 C27 C 0.946456620 0.204548080 0.855069110 C28 C 0.508391180 0.006602260 0.132237460 C29 C 0.871856930 0.728015090 0.765456860 N1 N 1.028152120 0.273632820 0.799594880 N2 N 0.679429480 0.116083640 0.224185630 N3 N 0.968770200 0.690371050 0.728266360 H1 H 0.950068680 0.383381830 0.583862780 H2 H 1.086275300 0.297420680 0.798926580 H3 H 0.846723870 0.260095620 0.398192600 H4 H 0.738455880 0.140276730 0.225007550 H5 H 0.555133710 0.140709500 0.394498890 H6 H 1.026669190 0.341376410 0.695109100 H7 H 0.672460000 0.271489100 0.584376680 H8 H 0.996024410 0.556434360 0.658301260 H9 H 0.739189900 0.223864520 0.698199190 H10 H 0.707832770 0.443786850 0.660524840 H11 H 1.027050180 0.713089300 0.727788240 H12 H 0.858207580 0.780126270 0.793289210 H13 H 0.439064900 -0.051798370 0.063070070 H14 H 0.944224980 0.176480630 0.896612070 H15 H 0.590429250 0.014694600 0.075284880 H16 H 1.083483010 0.237494260 0.888851050 H17 H 0.999533170 0.826705250 0.788015600 O1 O 0.795117780 0.176189900 0.805427940 O2 O 0.734256600 0.603325570 0.732323290 O3 O 0.437678020 0.014694720 0.215634940 #END data_TH1_02594 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 +z,+x,+y 3 +y,+z,+x 4 -x,-y,-z 5 -z,-x,-y 6 -y,-z,-x _cell_length_a 15.9787 _cell_length_b 15.9787 _cell_length_c 15.9787 _cell_angle_alpha 85.3346 _cell_angle_beta 85.3346 _cell_angle_gamma 85.3346 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.811561270 0.309305880 0.009106940 C2 C 0.535333390 0.497939020 0.184677240 C3 C 0.926153420 0.512792500 -0.140145850 C4 C 0.728032040 0.344060650 0.149361780 C5 C 0.660214340 0.391070420 0.189771110 C6 C 1.098206170 0.531810230 -0.142318720 C7 C 0.806146200 0.435534310 -0.089052200 C8 C 0.961391600 0.584401530 -0.193063580 C9 C 0.607049770 0.448026740 0.142759480 C10 C 0.978079650 0.455587000 -0.092034660 C11 C 0.579655520 0.426597560 0.317447100 C12 C 0.622477910 0.457501930 0.054660700 C13 C 0.767374270 0.266624420 -0.055305910 C14 C 0.943989360 0.387900880 -0.042088850 C15 C 0.714227530 0.414172030 -0.079227250 C16 C 0.688640000 0.411675770 0.015114340 C17 C 0.730128900 0.152705080 -0.130657590 C18 C 0.741550020 0.354686650 0.063066230 C19 C 0.775526650 0.182118550 -0.068329160 C20 C 0.858989910 0.378534330 -0.041039660 C21 C 0.629055140 0.178453220 -0.244812730 C22 C 0.839529560 0.501557830 -0.137766160 C23 C 0.670214450 0.294742450 -0.164127490 C24 C 0.714478160 0.323563500 -0.103324920 C25 C 0.677238160 0.208739480 -0.178911200 C26 C 0.693714480 0.037690860 -0.205337740 C27 C 1.051805030 0.589008530 -0.190024490 C28 C 0.526211320 0.482369560 0.275988680 C29 C 0.641822970 0.088190800 -0.253889790 N1 N 1.063302440 0.466806720 -0.094501530 N2 N 0.644888020 0.381894440 0.276461860 N3 N 0.736922310 0.068104920 -0.145353050 H1 H 0.852365380 0.265349360 0.046136870 H2 H 1.100340320 0.425798600 -0.060027810 H3 H 0.768692780 0.300271800 0.186222800 H4 H 0.683011300 0.341108720 0.309975460 H5 H 0.580417550 0.501855790 0.020276930 H6 H 0.984609120 0.344101400 -0.005193760 H7 H 0.673488980 0.458067210 -0.116200150 H8 H 0.816180360 0.138352150 -0.031437450 H9 H 0.801256430 0.546671440 -0.175516710 H10 H 0.628988950 0.336254520 -0.202333020 H11 H 0.774804310 0.028122880 -0.110752960 H12 H 0.608505460 0.062226120 -0.300834950 H13 H 0.475185640 0.516788940 0.310213760 H14 H 1.081270870 0.639747160 -0.227178150 H15 H 0.573867490 0.414189490 0.385247330 H16 H 1.165432910 0.534208860 -0.139264400 H17 H 0.703987860 -0.029495850 -0.211169370 O1 O 0.917156170 0.634962320 -0.235437850 O2 O 0.582636290 0.226314400 -0.287560040 O3 O 0.488287110 0.547934370 0.144800210 #END data_TH1_02595 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,1/2+z 3 1/2-x,+y,1/2+z 4 1/2+x,-y,+z _cell_length_a 12.8074 _cell_length_b 16.7902 _cell_length_c 20.544 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.278411740 0.766038620 0.363645610 C2 C 0.480770010 0.726799820 0.113150440 C3 C 0.506272230 0.914042870 0.459985570 C4 C 0.268636380 0.773324380 0.237866890 C5 C 0.320520890 0.763103300 0.177912460 C6 C 0.448995350 1.054878920 0.522330240 C7 C 0.457008880 0.797635500 0.398110440 C8 C 0.588949450 0.962113720 0.492220690 C9 C 0.425247380 0.737792130 0.176082310 C10 C 0.401232400 0.938671910 0.460712510 C11 C 0.317337840 0.768500230 0.060950640 C12 C 0.477682390 0.722777390 0.235013660 C13 C 0.294227390 0.684774960 0.395600900 C14 C 0.323474560 0.892612740 0.429994470 C15 C 0.472000160 0.719207570 0.361592990 C16 C 0.427169280 0.732724290 0.293574470 C17 C 0.245384080 0.564452530 0.450970640 C18 C 0.321988250 0.758166050 0.294728440 C19 C 0.217589210 0.638361880 0.423374760 C20 C 0.351812410 0.823042790 0.399203750 C21 C 0.380063890 0.460550030 0.479149090 C22 C 0.532795760 0.842664340 0.428119880 C23 C 0.426375760 0.587135910 0.421457730 C24 C 0.399392930 0.659290970 0.394503860 C25 C 0.349819960 0.538374650 0.450199540 C26 C 0.194745210 0.444386700 0.506448630 C27 C 0.551336420 1.034595760 0.523430000 C28 C 0.417891780 0.744329920 0.055781630 C29 C 0.293638180 0.415825170 0.507325440 N1 N 0.375368340 1.008944610 0.492108520 N2 N 0.269129020 0.777851690 0.119839550 N3 N 0.170215830 0.516342860 0.479295530 H1 H 0.197261770 0.785673550 0.364505950 H2 H 0.300161200 1.026453300 0.492569170 H3 H 0.187806250 0.792883680 0.238745830 H4 H 0.194198280 0.795961860 0.121264110 H5 H 0.558259650 0.703376700 0.231951220 H6 H 0.242633110 0.912147280 0.430838820 H7 H 0.553029990 0.699608530 0.360733760 H8 H 0.136766080 0.657939730 0.424227500 H9 H 0.614331390 0.825347050 0.428434370 H10 H 0.506057540 0.565367340 0.421652210 H11 H 0.095537400 0.535120830 0.479793510 H12 H 0.310555620 0.358664850 0.529187380 H13 H 0.453843410 0.737494290 0.008473640 H14 H 0.607719660 1.072201620 0.547749150 H15 H 0.269404240 0.781785900 0.018890250 H16 H 0.419597170 1.108480820 0.545241370 H17 H 0.129543710 0.412018340 0.527133910 O1 O 0.680964650 0.941661610 0.492109640 O2 O 0.470694580 0.436772200 0.478979160 O3 O 0.572073280 0.704799990 0.110534330 #END data_TH1_02596 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 -x,-y,-z 4 +x,-y,1/2+z _cell_length_a 21.4746 _cell_length_b 10.6259 _cell_length_c 20.8021 _cell_angle_alpha 90.0 _cell_angle_beta 39.2249 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.668936280 0.705774970 0.152820350 C2 C 1.006562060 0.803170940 0.046131150 C3 C 0.585237630 0.339274480 0.290257810 C4 C 0.760793130 0.854370230 0.157742920 C5 C 0.844003020 0.874590500 0.130403430 C6 C 0.391976590 0.286559210 0.481066750 C7 C 0.704939490 0.487189940 0.153701650 C8 C 0.561632670 0.210855190 0.332998840 C9 C 0.918474430 0.782894770 0.075393790 C10 C 0.512059680 0.432691860 0.344435580 C11 C 0.933497160 1.007468260 0.131944820 C12 C 0.908812300 0.670443460 0.047949050 C13 C 0.716368400 0.676497780 0.049999120 C14 C 0.535272040 0.554147330 0.303164170 C15 C 0.805546720 0.534792450 0.051147700 C16 C 0.827649100 0.650544250 0.074570490 C17 C 0.743762880 0.693473180 -0.085624780 C18 C 0.753396000 0.743400240 0.129810280 C19 C 0.692696090 0.731326960 0.010973840 C20 C 0.630756000 0.580138050 0.208899050 C21 C 0.872193260 0.560398060 -0.243408160 C22 C 0.682147690 0.368697710 0.194100730 C23 C 0.840368950 0.546780430 -0.099557690 C24 C 0.790601310 0.583604110 -0.005286750 C25 C 0.817842870 0.601073210 -0.141467780 C26 C 0.769960910 0.711981940 -0.220521820 C27 C 0.458802850 0.192518150 0.432980990 C28 C 1.007678780 0.923219510 0.079119960 C29 C 0.841918660 0.623718600 -0.278121510 N1 N 0.416756150 0.403458930 0.439048390 N2 N 0.853703030 0.985148390 0.157326600 N3 N 0.721747550 0.746727370 -0.127058280 H1 H 0.611667700 0.777447870 0.195445190 H2 H 0.364511680 0.470445270 0.477680340 H3 H 0.703730930 0.925735510 0.200203030 H4 H 0.800325340 1.050626490 0.196691560 H5 H 0.967401470 0.601729030 0.005632920 H6 H 0.478252380 0.625568940 0.345594330 H7 H 0.862725120 0.463223990 0.008594450 H8 H 0.635643810 0.802709960 0.053454090 H9 H 0.736780940 0.294715220 0.154325380 H10 H 0.897761620 0.475904600 -0.144448750 H11 H 0.668713730 0.812824310 -0.086967460 H12 H 0.878691100 0.598254990 -0.351775910 H13 H 1.069841380 0.943634070 0.060192820 H14 H 0.436907100 0.101026780 0.468233420 H15 H 0.933045920 1.097127180 0.157080240 H16 H 0.315275460 0.274707200 0.555352140 H17 H 0.746479550 0.760026090 -0.245034570 O1 O 0.624401580 0.128130410 0.286959390 O2 O 0.936998990 0.479959260 -0.293268320 O3 O 1.072266820 0.724355610 -0.001795620 #END data_TH1_02597 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 15.57 _cell_length_b 22.3584 _cell_length_c 14.91 _cell_angle_alpha 90.0 _cell_angle_beta 74.8949 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.332312080 0.847264410 0.740287010 C2 C 0.022855990 0.851385570 0.592294150 C3 C 0.208502710 0.892538760 1.026008560 C4 C 0.234896430 0.794947430 0.646911640 C5 C 0.159031130 0.797615690 0.612086990 C6 C 0.236773290 0.824121150 1.171985900 C7 C 0.236615990 0.909789140 0.860971190 C8 C 0.163683170 0.910776240 1.122804260 C9 C 0.103038710 0.848063330 0.628672070 C10 C 0.264083250 0.841917480 1.007882410 C11 C 0.065348360 0.751824050 0.526313540 C12 C 0.123777730 0.895944970 0.680607610 C13 C 0.380942150 0.904756000 0.701335990 C14 C 0.306258870 0.825041170 0.915816950 C15 C 0.229889870 0.941016020 0.771922420 C16 C 0.197792120 0.893417760 0.714654050 C17 C 0.504073730 0.966148520 0.622507620 C18 C 0.253472470 0.842495530 0.697493080 C19 C 0.469311270 0.909445680 0.653986440 C20 C 0.292271360 0.858856530 0.843728760 C21 C 0.485330990 1.077275840 0.606276710 C22 C 0.195509890 0.926194950 0.950873380 C23 C 0.359375890 1.011019320 0.687719240 C24 C 0.325333970 0.955713820 0.718498500 C25 C 0.449417520 1.017248240 0.639136620 C26 C 0.628298480 1.026791400 0.543302290 C27 C 0.182563470 0.872253270 1.194190720 C28 C 0.008806770 0.798972590 0.539749540 C29 C 0.579392020 1.077668880 0.556976110 N1 N 0.276740230 0.808882890 1.081965750 N2 N 0.138440690 0.750558010 0.560972890 N3 N 0.592660450 0.972416720 0.574686880 H1 H 0.375244610 0.807962850 0.727029080 H2 H 0.316538090 0.772679290 1.068835170 H3 H 0.277676580 0.755807810 0.633724230 H4 H 0.178594570 0.714504380 0.549194430 H5 H 0.079344890 0.934129840 0.692170010 H6 H 0.349028400 0.785897230 0.902577760 H7 H 0.187018020 0.980255950 0.785166430 H8 H 0.512058670 0.870290060 0.640797510 H9 H 0.152340100 0.964913300 0.967148810 H10 H 0.319057500 1.051213890 0.699407510 H11 H 0.631647680 0.935793320 0.562866710 H12 H 0.609523820 1.120021550 0.531297490 H13 H -0.048468010 0.798631910 0.511434360 H14 H 0.151913440 0.883142270 1.266095480 H15 H 0.056006980 0.712507040 0.487466750 H16 H 0.251579530 0.794989090 1.224051080 H17 H 0.698247990 1.026203600 0.506843760 O1 O 0.114960280 0.954753610 1.140041160 O2 O 0.438762740 1.122367380 0.620110080 O3 O -0.026802340 0.894967930 0.606032580 #END data_TH1_02598 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 3/4-y,1/4+x,1/4+z 3 -x,1/2-y,+z 4 1/4+y,1/4-x,1/4+z 5 1/2+x,1/2+y,1/2+z 6 1/4-y,3/4+x,3/4+z 7 1/2-x,-y,1/2+z 8 3/4+y,3/4-x,3/4+z 9 -x,-y,-z 10 1/4+y,3/4-x,3/4-z 11 +x,1/2+y,-z 12 3/4-y,3/4+x,3/4-z 13 1/2-x,1/2-y,1/2-z 14 3/4+y,1/4-x,1/4-z 15 1/2+x,+y,1/2-z 16 1/4-y,1/4+x,1/4-z _cell_length_a 37.8432 _cell_length_b 37.8432 _cell_length_c 9.8376 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.661279650 0.310888880 0.082149370 C2 C 0.575199900 0.429325440 0.256267070 C3 C 0.584023690 0.227291990 0.105662940 C4 C 0.638407480 0.374457650 0.040069300 C5 C 0.617172490 0.402676790 0.085747590 C6 C 0.572632450 0.181317690 -0.111344610 C7 C 0.615332520 0.277128500 0.200659320 C8 C 0.556969660 0.199069780 0.120874730 C9 C 0.597681690 0.399743120 0.207077910 C10 C 0.603566450 0.230895330 -0.015275550 C11 C 0.594810370 0.461565190 0.053417460 C12 C 0.599656280 0.368198620 0.282443230 C13 C 0.684718520 0.304110540 0.205860210 C14 C 0.629159750 0.257751650 -0.028573800 C15 C 0.625509090 0.304796180 0.306743560 C16 C 0.620366540 0.340628890 0.238014570 C17 C 0.738732910 0.294911510 0.328989170 C18 C 0.639809400 0.343919870 0.115998240 C19 C 0.720993750 0.301245740 0.205325680 C20 C 0.634776980 0.280455800 0.078662230 C21 C 0.738130390 0.284877890 0.582284860 C22 C 0.590364830 0.250899610 0.213458540 C23 C 0.682659240 0.294617090 0.448529330 C24 C 0.665301170 0.300797180 0.327928420 C25 C 0.719712400 0.291559320 0.451258790 C26 C 0.793142460 0.285746710 0.450279840 C27 C 0.552949720 0.176408470 0.002084660 C28 C 0.575427520 0.460463080 0.169081840 C29 C 0.776448570 0.282257450 0.571322970 N1 N 0.597266720 0.207624310 -0.121184560 N2 N 0.615170340 0.433748920 0.011779220 N3 N 0.775194960 0.291886430 0.331986590 H1 H 0.676273200 0.313442410 -0.012002870 H2 H 0.611281000 0.210250850 -0.207626060 H3 H 0.653345550 0.376989730 -0.053709850 H4 H 0.629137110 0.435789450 -0.075009420 H5 H 0.584333180 0.366771600 0.375379850 H6 H 0.644100700 0.260305270 -0.122337590 H7 H 0.610535910 0.302245620 0.400747670 H8 H 0.735920360 0.303788250 0.111523680 H9 H 0.574884040 0.247423400 0.305200930 H10 H 0.668785480 0.291904440 0.544365860 H11 H 0.788751560 0.294293660 0.244378300 H12 H 0.791393020 0.277406980 0.663159640 H13 H 0.559577710 0.482910760 0.199298070 H14 H 0.533663380 0.155351770 0.006738250 H15 H 0.595315220 0.484462910 -0.012621330 H16 H 0.570018410 0.164752750 -0.200574250 H17 H 0.821582770 0.283882180 0.440141320 O1 O 0.539652030 0.195500990 0.225481730 O2 O 0.722019020 0.281863920 0.689957220 O3 O 0.558000090 0.427277130 0.361762000 #END data_TH1_02599 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 1/2-x,1/2+y,-z 4 -x,-y,+z _cell_length_a 16.2979 _cell_length_b 18.4405 _cell_length_c 10.6226 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.255756170 0.638063060 0.068261780 C2 C 0.182203900 0.347472510 -0.107401370 C3 C 0.374699230 0.587075720 0.420085170 C4 C 0.262168160 0.541921930 -0.109199770 C5 C 0.243227660 0.470827880 -0.148476600 C6 C 0.526734290 0.646137160 0.482834520 C7 C 0.262728610 0.576168440 0.272333080 C8 C 0.412102630 0.567126080 0.542982260 C9 C 0.202504610 0.422570690 -0.067023340 C10 C 0.414755730 0.634692590 0.336740880 C11 C 0.246945340 0.378779880 -0.308754610 C12 C 0.180872100 0.446233250 0.054470630 C13 C 0.171789000 0.666158290 0.109566220 C14 C 0.378710950 0.653244020 0.220451500 C15 C 0.180460580 0.549920950 0.220625250 C16 C 0.199311510 0.515600420 0.092967690 C17 C 0.058003930 0.748655760 0.120416060 C18 C 0.240219390 0.563521150 0.010237110 C19 C 0.136327760 0.730671470 0.073476070 C20 C 0.303602660 0.624052690 0.189500630 C21 C -0.066049190 0.719860000 0.253021070 C22 C 0.297999970 0.558125500 0.385795830 C23 C 0.054399040 0.635935980 0.238067240 C24 C 0.130841630 0.618295530 0.192352830 C25 C 0.016566190 0.701475260 0.202913610 C26 C -0.055261090 0.832064050 0.129939930 C27 C 0.491501320 0.600710320 0.567194250 C28 C 0.207914550 0.329719140 -0.235148020 C29 C -0.098386100 0.789152610 0.209503720 N1 N 0.490231450 0.663094670 0.370742160 N2 N 0.264456660 0.447382640 -0.267973160 N3 N 0.020623610 0.813119100 0.085996560 H1 H 0.287323150 0.675010630 0.004393420 H2 H 0.518783290 0.697156060 0.310963810 H3 H 0.293612920 0.578741090 -0.172786240 H4 H 0.293596050 0.482001550 -0.326095990 H5 H 0.149583150 0.407780730 0.114912020 H6 H 0.410131600 0.690044260 0.156803820 H7 H 0.148947250 0.513027100 0.284400140 H8 H 0.167789780 0.767464140 0.009863520 H9 H 0.268746780 0.521633930 0.452024160 H10 H 0.020902270 0.600796730 0.301716760 H11 H 0.050385540 0.846797310 0.026957840 H12 H -0.158292440 0.805660210 0.242631340 H13 H 0.194931510 0.275847770 -0.270133780 H14 H 0.521937630 0.588350830 0.655089400 H15 H 0.266497800 0.366584730 -0.403884790 H16 H 0.585675540 0.671594950 0.499169880 H17 H -0.078277020 0.883712510 0.096595090 O1 O 0.378160200 0.525689180 0.616918270 O2 O -0.103161660 0.679457640 0.325072600 O3 O 0.146749200 0.304581700 -0.037759460 #END data_TH1_02600 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 -x,-y,-z 4 +x,-y,1/2+z _cell_length_a 27.8271 _cell_length_b 14.9866 _cell_length_c 13.8595 _cell_angle_alpha 90.0 _cell_angle_beta 109.3866 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.821023400 0.000078970 0.846547260 C2 C 0.918851260 0.295056970 0.714186220 C3 C 0.894269320 -0.220860920 0.751981190 C4 C 0.870280010 0.149598500 0.888162250 C5 C 0.893693910 0.220152690 0.853138520 C6 C 0.939472760 -0.358977730 0.886115980 C7 C 0.848276330 -0.081272980 0.720104320 C8 C 0.918827650 -0.294922310 0.714174150 C9 C 0.894279330 0.221009080 0.751983900 C10 C 0.893685630 -0.220001830 0.853136630 C11 C 0.939519110 0.359089990 0.886143500 C12 C 0.871139810 0.150353650 0.686047760 C13 C 0.767549190 0.000068400 0.767409960 C14 C 0.870281030 -0.149438220 0.888165440 C15 C 0.821589510 0.000077240 0.659228240 C16 C 0.848271810 0.081435610 0.720099430 C17 C 0.676066080 0.000005400 0.705738060 C18 C 0.847948450 0.081391110 0.821863480 C19 C 0.722427120 0.000039380 0.788020140 C20 C 0.847954940 -0.081224920 0.821869190 C21 C 0.627158670 -0.000030010 0.516622640 C22 C 0.871135450 -0.150201210 0.686047650 C23 C 0.722541640 0.000038930 0.585403300 C24 C 0.767826730 0.000067400 0.665614470 C25 C 0.675809550 0.000005960 0.604013840 C26 C 0.584449130 -0.000076290 0.645653530 C27 C 0.941367160 -0.363856790 0.789860550 C28 C 0.941416450 0.363965160 0.789889930 C29 C 0.581532120 -0.000079380 0.546139450 N1 N 0.916484280 -0.289629120 0.917846030 N2 N 0.916506810 0.289765370 0.917857780 N3 N 0.630017650 -0.000036300 0.723818140 H1 H 0.820788230 0.000077840 0.925072090 H2 H 0.916021160 -0.288879030 0.990194040 H3 H 0.870038570 0.149569960 0.966373840 H4 H 0.916045460 0.289013510 0.990206980 H5 H 0.872242880 0.152972880 0.608648020 H6 H 0.870037640 -0.149411070 0.966375800 H7 H 0.821828050 0.000075130 0.580824690 H8 H 0.722206250 0.000032250 0.866245690 H9 H 0.872230700 -0.152830610 0.608642660 H10 H 0.721049860 0.000031480 0.506245990 H11 H 0.630291060 -0.000037620 0.796665050 H12 H 0.544893970 -0.000119900 0.486018480 H13 H 0.959908750 0.419689640 0.767109550 H14 H 0.959841870 -0.419599350 0.767069170 H15 H 0.956059260 0.409639220 0.943417700 H16 H 0.955999530 -0.409540420 0.943381460 H17 H 0.550977170 -0.000110930 0.669054000 O1 O 0.919747730 -0.296871910 0.626262410 O2 O 0.626134560 -0.000057900 0.427394250 O3 O 0.919775820 0.297002130 0.626277530 #END data_TH1_02601 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 +x,-y,1/2+z 3 1/2+x,1/2+y,+z 4 1/2+x,1/2-y,1/2+z _cell_length_a 21.7428 _cell_length_b 16.8973 _cell_length_c 12.9712 _cell_angle_alpha 90.0 _cell_angle_beta 107.5538 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.217110050 0.236798240 0.874088160 C2 C 0.336651980 0.032452750 1.238731590 C3 C 0.303795540 0.459764270 1.001855190 C4 C 0.280685310 0.108912040 0.948530050 C5 C 0.309191530 0.060789030 1.039170890 C6 C 0.363289310 0.555937260 0.885487090 C7 C 0.246520980 0.339383930 1.014180870 C8 C 0.332669680 0.535868100 1.050867830 C9 C 0.306768370 0.082727070 1.142553010 C10 C 0.306232350 0.436362570 0.899020830 C11 C 0.368158540 -0.056772590 1.114149040 C12 C 0.275451750 0.153505140 1.154357250 C13 C 0.148118650 0.244712050 0.879290730 C14 C 0.278683300 0.364073290 0.853318220 C15 C 0.211967850 0.278683590 1.064301890 C16 C 0.247605260 0.200548350 1.065984110 C17 C 0.032389320 0.241847350 0.813633940 C18 C 0.250378890 0.177829380 0.962610920 C19 C 0.092630330 0.231915660 0.795306140 C20 C 0.249297690 0.316586130 0.910839040 C21 C -0.034353700 0.275144840 0.936431270 C22 C 0.273432760 0.409961520 1.058657870 C23 C 0.086448920 0.277129720 1.000358000 C24 C 0.145286760 0.267468530 0.982617160 C25 C 0.028895300 0.264489250 0.916141510 C26 C -0.083457060 0.238620150 0.746178730 C27 C 0.362609010 0.581915090 0.983920420 C28 C 0.367547300 -0.039117710 1.215690230 C29 C -0.090191750 0.260287300 0.842727710 N1 N 0.336146830 0.485496300 0.843315690 N2 N 0.340056880 -0.008887390 1.027808190 N3 N -0.024330430 0.229457270 0.730907650 H1 H 0.219268340 0.219241720 0.794352310 H2 H 0.337833780 0.468634960 0.769746200 H3 H 0.282825850 0.091447640 0.869093420 H4 H 0.341736010 -0.024467090 0.953761780 H5 H 0.274425780 0.168734910 1.235003320 H6 H 0.280821730 0.346561290 0.773897860 H7 H 0.209817520 0.296216420 1.143918810 H8 H 0.094797030 0.214433630 0.715891000 H9 H 0.272361730 0.429669610 1.137627240 H10 H 0.082122510 0.294519860 1.078314420 H11 H -0.021716680 0.213260050 0.657624980 H12 H -0.137645940 0.267053770 0.852247530 H13 H 0.390213860 -0.078214700 1.282342440 H14 H 0.384506570 0.637929840 1.015069250 H15 H 0.390860560 -0.109665280 1.095468710 H16 H 0.385297030 0.589320770 0.834603920 H17 H -0.124365730 0.227329600 0.675671290 O1 O 0.331057370 0.557307680 1.140433240 O2 O -0.038412800 0.294884000 1.025219680 O3 O 0.335071430 0.050569150 1.329540220 #END data_TH1_02602 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,+y,1/2-z 4 1/2-x,1/2-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,-y,1/2+z 8 1/2+x,1/2+y,1/2-z _cell_length_a 38.1733 _cell_length_b 21.6994 _cell_length_c 11.7179 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.808255760 0.482637520 0.336993610 C2 C 0.697318040 0.521772170 0.667279060 C3 C 0.788853120 0.292344710 0.251234530 C4 C 0.755654150 0.547756280 0.407314690 C5 C 0.729004030 0.555712370 0.489319080 C6 C 0.783176730 0.253884050 0.025014250 C7 C 0.798048370 0.374401910 0.387252320 C8 C 0.782153750 0.226019630 0.227943310 C9 C 0.725319550 0.513852690 0.580285020 C10 C 0.792289870 0.335063760 0.161545200 C11 C 0.679911420 0.613842080 0.559719890 C12 C 0.748633630 0.463808780 0.588383710 C13 C 0.840959800 0.479221960 0.411862000 C14 C 0.798645700 0.397847950 0.184623770 C15 C 0.802001880 0.404610510 0.504303310 C16 C 0.774658780 0.455969270 0.508423590 C17 C 0.899230550 0.503939070 0.474053540 C18 C 0.778073230 0.498344590 0.417497320 C19 C 0.871302530 0.512584820 0.396948100 C20 C 0.801448250 0.416822900 0.296394100 C21 C 0.925479870 0.452370780 0.646804030 C22 C 0.791846870 0.313140990 0.364565630 C23 C 0.864865290 0.428460170 0.577961410 C24 C 0.837581040 0.436835980 0.502786040 C25 C 0.896205240 0.461877290 0.564956760 C26 C 0.957641890 0.529379020 0.534823440 C27 C 0.779609300 0.210461500 0.107229880 C28 C 0.674939760 0.575308550 0.649197470 C29 C 0.956437170 0.489696180 0.623956970 N1 N 0.789329830 0.314461620 0.050102750 N2 N 0.706016580 0.604908390 0.481556530 N3 N 0.930105220 0.536755590 0.461462960 H1 H 0.810876270 0.515344610 0.266855230 H2 H 0.791798400 0.345108090 -0.013939920 H3 H 0.758272890 0.580323140 0.337436220 H4 H 0.708699940 0.634801450 0.416394200 H5 H 0.745100950 0.432403410 0.659398860 H6 H 0.801257680 0.430443270 0.114788040 H7 H 0.799383430 0.371950240 0.574330660 H8 H 0.873905100 0.545156870 0.327071520 H9 H 0.789073770 0.279106560 0.431677500 H10 H 0.863362530 0.396436550 0.648793260 H11 H 0.932212820 0.566827110 0.396357530 H12 H 0.978664050 0.484891680 0.680499510 H13 H 0.654044670 0.583617820 0.709603970 H14 H 0.774750900 0.162896740 0.084639850 H15 H 0.663558540 0.653844000 0.544902220 H16 H 0.781369110 0.243201650 -0.065091050 H17 H 0.980407000 0.557486650 0.516503280 O1 O 0.779068270 0.188063330 0.304962050 O2 O 0.923356110 0.415901320 0.726581880 O3 O 0.693669770 0.485767160 0.747195090 #END data_TH1_02603 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,-y,1/2-z 3 -x,1/2+y,1/2-z 4 1/2-x,1/2-y,+z 5 -x,-y,-z 6 1/2-x,+y,1/2+z 7 +x,1/2-y,1/2+z 8 1/2+x,1/2+y,-z _cell_length_a 11.5484 _cell_length_b 46.1162 _cell_length_c 12.162 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.075817480 0.578199160 0.869442310 C2 C 0.531855050 0.533312980 0.765018230 C3 C -0.042760160 0.600018750 0.543423840 C4 C 0.228073490 0.537238380 0.887422930 C5 C 0.339595730 0.527064500 0.860242200 C6 C -0.257151830 0.581287810 0.465674860 C7 C 0.098660860 0.601579120 0.689623750 C8 C -0.078083050 0.608359890 0.430179830 C9 C 0.414058420 0.543815120 0.794214430 C10 C -0.115448980 0.583049290 0.610422570 C11 C 0.485208590 0.489940210 0.873183650 C12 C 0.375692170 0.570922920 0.755542030 C13 C 0.102915820 0.607742870 0.920095680 C14 C -0.081078950 0.575271130 0.717688120 C15 C 0.211774370 0.609577070 0.747256700 C16 C 0.266873550 0.580886890 0.781983520 C17 C 0.095851100 0.645876050 1.054386320 C18 C 0.192956910 0.563850910 0.848367070 C19 C 0.062483310 0.617956460 1.019324090 C20 C 0.024840430 0.584530630 0.756056660 C21 C 0.205138340 0.692561390 1.025225880 C22 C 0.064969590 0.609150940 0.584953640 C23 C 0.209263780 0.652047680 0.888108610 C24 C 0.176782330 0.624803810 0.853753150 C25 C 0.169366040 0.663086740 0.989107730 C26 C 0.087542050 0.683784860 1.189947470 C27 C -0.191426980 0.597545870 0.397066560 C28 C 0.561017870 0.504956440 0.810107490 C29 C 0.157950570 0.701430430 1.131161730 N1 N -0.221414270 0.574093610 0.569325670 N2 N 0.377580660 0.500393320 0.898157930 N3 N 0.056714470 0.656798270 1.153735690 H1 H 0.018823170 0.565045020 0.920657820 H2 H -0.273288020 0.561953360 0.617408180 H3 H 0.171274090 0.524142370 0.938432330 H4 H 0.324154310 0.488443370 0.945385310 H5 H 0.435068540 0.583291440 0.704887350 H6 H -0.137820980 0.562168840 0.768732030 H7 H 0.268679440 0.622710190 0.696111330 H8 H 0.005707580 0.604849140 1.070315460 H9 H 0.118919200 0.622190280 0.531331280 H10 H 0.265732080 0.665833080 0.839767710 H11 H 0.004118540 0.644446260 1.200311760 H12 H 0.180754680 0.722670330 1.162034000 H13 H 0.645564300 0.496098880 0.791796530 H14 H -0.222119590 0.602872640 0.315512660 H15 H 0.505334360 0.468849510 0.907409780 H16 H -0.341559010 0.573062770 0.442529130 H17 H 0.051661590 0.689996860 1.268792960 O1 O -0.015921570 0.623135480 0.370483990 O2 O 0.269142110 0.707903790 0.969471640 O3 O 0.598043340 0.547591340 0.707526530 #END data_TH1_02604 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,-y,1/2-z 3 -x,1/2+y,1/2-z 4 1/2-x,1/2-y,+z 5 -x,-y,-z 6 1/2-x,+y,1/2+z 7 +x,1/2-y,1/2+z 8 1/2+x,1/2+y,-z _cell_length_a 11.1522 _cell_length_b 23.1168 _cell_length_c 29.5467 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.330321320 0.444860110 0.633118120 C2 C 0.504999900 0.624808390 0.513292810 C3 C -0.009830190 0.408436470 0.569709290 C4 C 0.500193690 0.485495500 0.582505520 C5 C 0.539454440 0.530102240 0.553527330 C6 C -0.077887420 0.295753900 0.548066920 C7 C 0.136523520 0.474077840 0.601232690 C8 C -0.128416240 0.399067740 0.547897220 C9 C 0.464570890 0.577509360 0.543798550 C10 C 0.066894990 0.361685470 0.579335980 C11 C 0.693049420 0.570499380 0.505934490 C12 C 0.349681130 0.579835160 0.563409690 C13 C 0.294804270 0.478645050 0.675482750 C14 C 0.179141780 0.371073070 0.600033910 C15 C 0.190175350 0.532012320 0.615674970 C16 C 0.311210180 0.536337370 0.591698710 C17 C 0.289046240 0.502142210 0.754620470 C18 C 0.387304880 0.488972260 0.601192280 C19 C 0.330075760 0.466502260 0.719124620 C20 C 0.212717370 0.426747880 0.610719090 C21 C 0.169353110 0.587325460 0.782824640 C22 C 0.026999250 0.464833070 0.581031760 C23 C 0.178705640 0.560744380 0.700717770 C24 C 0.218657420 0.526004780 0.666031410 C25 C 0.213189960 0.549439250 0.745669980 C26 C 0.284512670 0.524886400 0.834026590 C27 C -0.155847480 0.338761720 0.537904860 C28 C 0.625561860 0.617238780 0.495198120 C29 C 0.211477040 0.571004000 0.827739290 N1 N 0.030407720 0.306234330 0.568152810 N2 N 0.652459980 0.527924970 0.534169830 N3 N 0.322823340 0.491119030 0.798892280 H1 H 0.389068080 0.408325000 0.640428480 H2 H 0.085448590 0.272846590 0.575072310 H3 H 0.558679860 0.449095230 0.589795000 H4 H 0.705888450 0.493962100 0.541175830 H5 H 0.294202520 0.616897750 0.555243890 H6 H 0.237687670 0.334694570 0.607321820 H7 H 0.131514200 0.568489970 0.608372620 H8 H 0.388586260 0.430104850 0.726395060 H9 H -0.034114930 0.499889370 0.573180390 H10 H 0.120239350 0.597472930 0.694949770 H11 H 0.377105080 0.457253300 0.805218920 H12 H 0.182700630 0.596883070 0.856234710 H13 H 0.660216350 0.650199180 0.472751990 H14 H -0.240867430 0.329075410 0.522008070 H15 H 0.782795690 0.564136540 0.492829960 H16 H -0.096698220 0.250705710 0.540901010 H17 H 0.316721280 0.512101050 0.867133970 O1 O -0.196569960 0.439260890 0.539219200 O2 O 0.103137170 0.628756580 0.775715190 O3 O 0.441028030 0.666490620 0.504382620 #END data_TH1_02605 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 48.3152 _cell_length_b 13.2903 _cell_length_c 10.5831 _cell_angle_alpha 90.0 _cell_angle_beta 111.7617 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.344207870 0.932605090 0.691876710 C2 C 0.448421450 0.865490230 0.555295410 C3 C 0.351417430 0.677894640 0.954882110 C4 C 0.392858150 1.001075700 0.674494040 C5 C 0.417916170 0.981846310 0.640229190 C6 C 0.348505910 0.700864010 1.211472700 C7 C 0.350382780 0.752431580 0.745025150 C8 C 0.354061690 0.586765750 1.040108670 C9 C 0.422085120 0.886648200 0.591760740 C10 C 0.347523720 0.773902560 1.001944140 C11 C 0.463360720 1.040098740 0.621440010 C12 C 0.400869860 0.810670980 0.577898630 C13 C 0.318597050 0.903024620 0.560979810 C14 C 0.345037580 0.859799360 0.920253380 C15 C 0.351397830 0.756000620 0.602528770 C16 C 0.376400380 0.829301670 0.611296870 C17 C 0.272064370 0.921709200 0.372627590 C18 C 0.372478630 0.925236630 0.659846520 C19 C 0.293769650 0.960221550 0.492685030 C20 C 0.346476850 0.848409390 0.793502500 C21 C 0.252929410 0.784879800 0.196636640 C22 C 0.352803760 0.668678810 0.824894660 C23 C 0.301281520 0.769612340 0.395175770 C24 C 0.322488240 0.807076980 0.512372970 C25 C 0.275668360 0.826277120 0.323127600 C26 C 0.225398960 0.941989730 0.184824120 C27 C 0.352275620 0.606465250 1.172350590 C28 C 0.468691790 0.950307600 0.574307600 C29 C 0.227502190 0.850864640 0.131778680 N1 N 0.346168720 0.782736220 1.129911410 N2 N 0.438835230 1.056460560 0.653794990 N3 N 0.246833950 0.977297880 0.301516510 H1 H 0.341194670 1.006635640 0.729336930 H2 H 0.343381210 0.851505000 1.163380240 H3 H 0.389848730 1.074804060 0.711814870 H4 H 0.435808430 1.124519380 0.688501820 H5 H 0.404723240 0.738207530 0.540334570 H6 H 0.342036070 0.933554480 0.957524460 H7 H 0.354407860 0.682079730 0.565135540 H8 H 0.290774130 1.033955880 0.530030670 H9 H 0.355813820 0.593737280 0.791627970 H10 H 0.303395590 0.696430950 0.354422450 H11 H 0.244300740 1.045563200 0.337120890 H12 H 0.210166420 0.825034520 0.039276350 H13 H 0.488303240 0.939710370 0.549598530 H14 H 0.354052630 0.543210340 1.239212130 H15 H 0.478159560 1.103965500 0.636203240 H16 H 0.347128440 0.716963950 1.309304880 H17 H 0.206681390 0.992039800 0.138084890 O1 O 0.357473420 0.502413150 1.000912800 O2 O 0.255659970 0.701827180 0.151854630 O3 O 0.452458270 0.782976820 0.512907980 #END data_TH1_02606 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 +z,+x,+y 3 +y,+z,+x 4 -x,-y,-z 5 -z,-x,-y 6 -y,-z,-x _cell_length_a 16.3935 _cell_length_b 16.3935 _cell_length_c 16.3935 _cell_angle_alpha 96.9254 _cell_angle_beta 96.9254 _cell_angle_gamma 96.9254 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.090373670 0.660633780 0.786104720 C2 C 0.123009270 0.477861590 1.067281940 C3 C -0.027777250 0.462831890 0.595542770 C4 C 0.067646780 0.646710790 0.937712370 C5 C 0.076662950 0.600551360 1.004685630 C6 C -0.171450920 0.479120700 0.492564990 C7 C 0.079962570 0.521445740 0.708283270 C8 C -0.065161750 0.392121210 0.531150810 C9 C 0.113165960 0.527053550 0.997080310 C10 C -0.063735250 0.536577360 0.604707470 C11 C 0.057548830 0.583461650 1.145099230 C12 C 0.140625140 0.500130630 0.921570720 C13 C 0.179206860 0.674889390 0.766147700 C14 C -0.027747490 0.603241840 0.665973120 C15 C 0.158044800 0.524989230 0.770449850 C16 C 0.131873060 0.545100620 0.856137820 C17 C 0.304286800 0.752354260 0.738179940 C18 C 0.095112860 0.618806110 0.864597370 C19 C 0.222292730 0.749843640 0.756657540 C20 C 0.043229410 0.595162680 0.716827500 C21 C 0.428093690 0.681325620 0.710061230 C22 C 0.044753840 0.456445800 0.648450300 C23 C 0.296049180 0.603784820 0.739601890 C24 C 0.216015370 0.601215640 0.757632780 C25 C 0.341668840 0.679443630 0.729539870 C26 C 0.428932030 0.831137800 0.710295810 C27 C -0.140032250 0.406573120 0.480485800 C28 C 0.092075120 0.512329440 1.141884760 C29 C 0.468491090 0.763362800 0.701178310 N1 N -0.135114600 0.542678670 0.552551720 N2 N 0.049681220 0.626881600 1.079063960 N3 N 0.349330270 0.826718940 0.728234980 H1 H 0.062002700 0.717493340 0.792666150 H2 H -0.160737840 0.595503170 0.559218390 H3 H 0.039388310 0.703349160 0.944220930 H4 H 0.023576420 0.679486250 1.084366350 H5 H 0.168447560 0.443305540 0.917698720 H6 H -0.055985550 0.659890010 0.672531680 H7 H 0.186366730 0.468212030 0.763896540 H8 H 0.194012930 0.806467760 0.763191830 H9 H 0.070912640 0.398864340 0.639806390 H10 H 0.326585070 0.548769400 0.732550620 H11 H 0.322459260 0.878812160 0.734443750 H12 H 0.531496320 0.768876900 0.686976990 H13 H 0.097416320 0.479387960 1.195192520 H14 H -0.170224970 0.357443580 0.432496260 H15 H 0.034236540 0.610016740 1.199969360 H16 H -0.226999480 0.490989050 0.455548920 H17 H 0.457931390 0.892578930 0.703927940 O1 O -0.034758310 0.327305940 0.522195290 O2 O 0.461770980 0.618431880 0.702258330 O3 O 0.154648990 0.413608750 1.061867020 #END data_TH1_02607 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,-y,1/2-z 3 -x,1/2+y,1/2-z 4 1/2-x,1/2-y,+z 5 -x,-y,-z 6 1/2-x,+y,1/2+z 7 +x,1/2-y,1/2+z 8 1/2+x,1/2+y,-z _cell_length_a 49.5445 _cell_length_b 11.6524 _cell_length_c 13.4905 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.593098230 0.261335910 0.481883230 C2 C 0.558686000 0.733837450 0.434228940 C3 C 0.532595390 0.143141670 0.687932270 C4 C 0.580407580 0.429882700 0.365736810 C5 C 0.572027060 0.545097800 0.357186420 C6 C 0.503219890 -0.056884870 0.653204730 C7 C 0.566812730 0.277624470 0.635286850 C8 C 0.512054150 0.107498510 0.762169850 C9 C 0.567524530 0.612241920 0.442323140 C10 C 0.537232660 0.077819480 0.601841390 C11 C 0.559966960 0.705441320 0.254055560 C12 C 0.571500840 0.562794730 0.536364000 C13 C 0.618278410 0.272758070 0.546488810 C14 C 0.556765240 0.112420400 0.531949530 C15 C 0.584911060 0.383600710 0.640399750 C16 C 0.579678730 0.450357650 0.544851480 C17 C 0.664455900 0.244302730 0.594669780 C18 C 0.584131360 0.383875280 0.458759420 C19 C 0.643202660 0.225533480 0.527076680 C20 C 0.571271670 0.211241280 0.549142720 C21 C 0.682569590 0.330654090 0.752543020 C22 C 0.547741210 0.243718880 0.703423120 C23 C 0.634612410 0.357412050 0.698516060 C24 C 0.613845270 0.339178300 0.632630760 C25 C 0.660310650 0.310278330 0.680726990 C26 C 0.710770070 0.214694800 0.641512160 C27 C 0.497772190 0.001963910 0.737441920 C28 C 0.555288940 0.774646290 0.332869580 C29 C 0.708136130 0.277236740 0.725584060 N1 N 0.522295670 -0.021116470 0.586797610 N2 N 0.568091240 0.593984930 0.264740350 N3 N 0.689766570 0.198016720 0.577364540 H1 H 0.596529030 0.210081690 0.415433660 H2 H 0.525647390 -0.067726160 0.525146650 H3 H 0.583826370 0.378798430 0.299567220 H4 H 0.571323320 0.545781320 0.203923270 H5 H 0.567861630 0.616746430 0.600444680 H6 H 0.560189420 0.061394580 0.465749960 H7 H 0.581483320 0.434775150 0.706748660 H8 H 0.646612760 0.174478270 0.460884300 H9 H 0.543690980 0.292096140 0.770425290 H10 H 0.632075120 0.407775410 0.765429380 H11 H 0.692687170 0.150836350 0.515741590 H12 H 0.725137500 0.288864810 0.774859080 H13 H 0.548875550 0.862468880 0.321985920 H14 H 0.482555100 -0.028554250 0.788524220 H15 H 0.557555180 0.734236070 0.178228250 H16 H 0.492820950 -0.135436100 0.633585850 H17 H 0.729599530 0.174372960 0.620256090 O1 O 0.507708800 0.163300440 0.837676200 O2 O 0.679357370 0.387896710 0.828009490 O3 O 0.554646300 0.793775480 0.507568040 #END data_TH1_02608 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,1/2+z 3 1/2-x,1/2+y,1/2+z 4 1/2+x,1/2-y,+z _cell_length_a 11.5562 _cell_length_b 29.0607 _cell_length_c 9.1235 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.252134960 0.883392610 0.886926860 C2 C 0.418631990 0.830026800 1.461996880 C3 C 0.173610090 1.026213060 0.968896220 C4 C 0.410533750 0.845214040 1.046743860 C5 C 0.448072300 0.832796940 1.188376840 C6 C 0.256084700 1.095713410 0.786057990 C7 C 0.160852690 0.945362250 1.028100090 C8 C 0.143113990 1.074705790 1.003746350 C9 C 0.379947950 0.842954920 1.312099870 C10 C 0.242538100 1.015344500 0.846507850 C11 C 0.591449810 0.797921690 1.343815910 C12 C 0.273591730 0.865730630 1.292618690 C13 C 0.132717590 0.860939830 0.880426080 C14 C 0.270907010 0.969238420 0.814488660 C15 C 0.124608400 0.902567020 1.113818230 C16 C 0.236817880 0.877877530 1.154468490 C17 C -0.021144550 0.815127820 0.780405520 C18 C 0.306058230 0.867470590 1.031140740 C19 C 0.091757460 0.833207730 0.769579550 C20 C 0.230139210 0.934917950 0.904846980 C21 C -0.210279520 0.806351520 0.915166480 C22 C 0.133247300 0.990381920 1.059178120 C23 C -0.046790560 0.853664270 1.014053060 C24 C 0.063378590 0.871342760 1.003669130 C25 C -0.091085640 0.825219100 0.902546190 C26 C -0.174092170 0.769087690 0.678201820 C27 C 0.190232800 1.108501760 0.901914690 C28 C 0.530157330 0.806666010 1.467251790 C29 C -0.245768260 0.777444500 0.792605880 N1 N 0.282136080 1.050679950 0.757864750 N2 N 0.552710150 0.810390370 1.207892710 N3 N -0.064972660 0.787128610 0.670834040 H1 H 0.305596310 0.875356620 0.791815830 H2 H 0.331442130 1.042824330 0.670348960 H3 H 0.463760260 0.837217380 0.951977180 H4 H 0.601317900 0.803158570 1.119212350 H5 H 0.223181900 0.873061290 1.390060590 H6 H 0.324156270 0.961217670 0.719763000 H7 H 0.071232680 0.910594070 1.208786990 H8 H 0.145028600 0.825212480 0.674851890 H9 H 0.080373550 0.999885510 1.152535000 H10 H -0.102795910 0.860784990 1.106629250 H11 H -0.014777300 0.779953450 0.583536680 H12 H -0.331641430 0.762668390 0.795238010 H13 H 0.563146840 0.796367420 1.573229580 H14 H 0.171145630 1.144424690 0.921298970 H15 H 0.674436880 0.780602290 1.345548330 H16 H 0.291836960 1.120322970 0.709244680 H17 H -0.198930630 0.747704860 0.586186030 O1 O 0.083152260 1.084885190 1.109963370 O2 O -0.272617300 0.814760340 1.020758650 O3 O 0.360496420 0.838593080 1.571243690 #END data_TH1_02609 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 49.7865 _cell_length_b 25.9941 _cell_length_c 11.5019 _cell_angle_alpha 90.0 _cell_angle_beta 27.5041 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.293923480 1.113712510 0.605349350 C2 C 0.444626130 0.947932720 -0.125284310 C3 C 0.258231940 1.185667620 0.412031080 C4 C 0.319080660 1.016594620 0.508284800 C5 C 0.356711810 0.977345290 0.325060840 C6 C 0.144843780 1.207382760 0.776997780 C7 C 0.323961410 1.151234880 0.303825990 C8 C 0.249147390 1.210529750 0.331897610 C9 C 0.404641150 0.988998080 0.069618270 C10 C 0.210870480 1.173250330 0.666143410 C11 C 0.382754540 0.887763470 0.220560170 C12 C 0.414560230 1.040463660 -0.000829140 C13 C 0.336407670 1.151047460 0.499759480 C14 C 0.219994700 1.149686620 0.740012670 C15 C 0.382203480 1.136265960 0.134448910 C16 C 0.377876850 1.078820770 0.177739750 C17 C 0.374311830 1.205949250 0.504078340 C18 C 0.329903800 1.066596650 0.433626570 C19 C 0.331039900 1.171902160 0.629900790 C20 C 0.276018470 1.138968460 0.559639740 C21 C 0.468209490 1.254344510 0.114674710 C22 C 0.314973330 1.174234510 0.232076210 C23 C 0.426578040 1.196554500 0.121407270 C24 C 0.384384890 1.163319360 0.243908620 C25 C 0.422307550 1.218488190 0.249333240 C26 C 0.411474160 1.260735010 0.512626430 C27 C 0.188435850 1.220313170 0.536015110 C28 C 0.429577460 0.896350820 -0.027981430 C29 C 0.458683580 1.274383130 0.268052120 N1 N 0.155080840 1.184546730 0.842809920 N2 N 0.347052640 0.926661310 0.393831170 N3 N 0.370222530 1.227597640 0.629492220 H1 H 0.256915370 1.104257730 0.802750200 H2 H 0.121256510 1.175628940 1.024529390 H3 H 0.282211780 1.007193500 0.704932060 H4 H 0.312729910 0.918410920 0.576714380 H5 H 0.451821400 1.048166740 -0.198944590 H6 H 0.183145050 1.140261870 0.936617040 H7 H 0.419153000 1.145705610 -0.062651080 H8 H 0.294169540 1.162479150 0.826530670 H9 H 0.350498620 1.184278300 0.038028250 H10 H 0.464048490 1.206984110 -0.074572470 H11 H 0.335842770 1.218572210 0.811765510 H12 H 0.490562940 1.300697690 0.180932380 H13 H 0.456996870 0.864756000 -0.160446650 H14 H 0.178928100 1.238339690 0.489927920 H15 H 0.370895970 0.849718900 0.296326660 H16 H 0.099487680 1.214348270 0.931116610 H17 H 0.403662700 1.275221750 0.629525900 O1 O 0.289869590 1.221643060 0.111269570 O2 O 0.510377260 1.265769430 -0.107366740 O3 O 0.486636970 0.957309900 -0.348930460 #END data_TH1_02610 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,1/2+z 3 1/2-x,1/2+y,1/2+z 4 1/2+x,1/2-y,+z _cell_length_a 30.7373 _cell_length_b 8.3574 _cell_length_c 11.2646 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.889109770 0.731243740 0.438907230 C2 C 0.777557290 1.247577790 0.278714970 C3 C 0.835801310 0.654423880 0.788546470 C4 C 0.837942530 0.848723730 0.278372120 C5 C 0.811090310 0.976689570 0.242515310 C6 C 0.812032540 0.349980040 0.866080730 C7 C 0.864945410 0.824532760 0.634518250 C8 C 0.817641060 0.636772260 0.910198720 C9 C 0.805786640 1.111897480 0.315591310 C10 C 0.840987030 0.520991560 0.713634760 C11 C 0.763231540 1.093384920 0.097498960 C12 C 0.827680610 1.117777160 0.425219170 C13 C 0.932046520 0.816770080 0.464178080 C14 C 0.858248480 0.539123380 0.598446880 C15 C 0.879847950 0.979791570 0.575615940 C16 C 0.853900090 0.992991850 0.460362580 C17 C 1.008955850 0.865310560 0.453796020 C18 C 0.858948570 0.857911510 0.386132490 C19 C 0.972368820 0.773060990 0.421907460 C20 C 0.869985950 0.689547880 0.560189660 C21 C 1.042763160 1.098273530 0.561918060 C22 C 0.848094180 0.806607510 0.746918000 C23 C 0.962784720 1.041728050 0.569478090 C24 C 0.927039590 0.951828400 0.538452080 C25 C 1.004417960 1.000082390 0.527693350 C26 C 1.086057470 0.911678630 0.442197430 C27 C 0.806205960 0.473229150 0.942521120 C28 C 0.756740110 1.226731300 0.163499240 C29 C 1.083943780 1.042552260 0.512880180 N1 N 0.828859130 0.371378240 0.754846510 N2 N 0.789495070 0.971225230 0.134691860 N3 N 1.049968550 0.824606930 0.412820390 H1 H 0.892990600 0.627050450 0.381601740 H2 H 0.832598660 0.276069180 0.701095610 H3 H 0.841816040 0.744915040 0.221320190 H4 H 0.793335100 0.874360260 0.082548790 H5 H 0.822917660 1.223503960 0.479428380 H6 H 0.862119860 0.435373290 0.541335060 H7 H 0.875970060 1.083821940 0.632838660 H8 H 0.976223590 0.669263460 0.364834900 H9 H 0.843694230 0.906904470 0.806744230 H10 H 0.960381120 1.146125070 0.626208450 H11 H 1.053140050 0.728125450 0.359956170 H12 H 1.113088230 1.108938240 0.534525070 H13 H 0.735760670 1.321327880 0.131625170 H14 H 0.792810740 0.452430730 1.029954090 H15 H 0.748053460 1.075780950 0.011705190 H16 H 0.803731930 0.227700330 0.888511200 H17 H 1.116349510 0.868486960 0.404949620 O1 O 0.812855910 0.751639200 0.976840050 O2 O 1.039481630 1.216170960 0.626284780 O3 O 0.772503900 1.366474590 0.341187980 #END data_TH1_02611 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 +x,-y,1/2+z 3 1/2+x,1/2+y,+z 4 1/2+x,1/2-y,1/2+z _cell_length_a 10.2066 _cell_length_b 18.4718 _cell_length_c 14.7981 _cell_angle_alpha 90.0 _cell_angle_beta 89.9889 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.230068630 0.979790080 0.027606740 C2 C -0.285561300 1.111693600 0.027627350 C3 C 0.185659060 0.832099920 -0.196114890 C4 C 0.087112150 1.095630540 0.027613920 C5 C -0.039891040 1.125664900 0.027611670 C6 C 0.368390190 0.826849240 -0.335981000 C7 C 0.113910460 0.884127280 -0.054773430 C8 C 0.164139620 0.779837280 -0.271088540 C9 C -0.151143590 1.080641660 0.027622720 C10 C 0.295602370 0.878088870 -0.195259910 C11 C -0.178956460 1.230764220 0.027561030 C12 C -0.133983680 1.005051540 0.027627000 C13 C 0.224718760 0.929997560 0.109949300 C14 C 0.315037970 0.927433560 -0.123813100 C15 C 0.026039800 0.895386440 0.027617360 C16 C -0.010103500 0.975642320 0.027625470 C17 C 0.295556890 0.878061230 0.250451270 C18 C 0.100796820 1.021466220 0.027620900 C19 C 0.315005360 0.927415360 0.179010360 C20 C 0.224738170 0.930004140 -0.054734120 C21 C 0.164063580 0.779814350 0.326296540 C22 C 0.095103780 0.835997760 -0.124560470 C23 C 0.095062200 0.835988560 0.179785680 C24 C 0.113887940 0.884121820 0.110001170 C25 C 0.185605980 0.832078060 0.251322330 C26 C 0.368332440 0.826795670 0.391141480 C27 C 0.264853080 0.781155710 -0.340903950 C28 C -0.289930550 1.190558750 0.027572900 C29 C 0.264785640 0.781108250 0.396078870 N1 N 0.384547480 0.874131020 -0.265771870 N2 N -0.057084490 1.200033310 0.027585770 N3 N 0.384503010 0.874086190 0.320937900 H1 H 0.315596420 1.015171920 0.027598060 H2 H 0.463146060 0.907087350 -0.265021680 H3 H 0.172330550 1.130853930 0.027602450 H4 H 0.022657450 1.232145850 0.027572670 H5 H -0.221592850 0.971878440 0.027625660 H6 H 0.400215510 0.962687190 -0.123793370 H7 H -0.059359080 0.860058420 0.027618650 H8 H 0.400191590 0.962662490 0.178978120 H9 H 0.011501150 0.799868040 -0.127207600 H10 H 0.011453980 0.799862160 0.182440420 H11 H 0.463106930 0.907038820 0.320176120 H12 H 0.254746430 0.744310960 0.452507150 H13 H -0.384943610 1.216483650 0.027548590 H14 H 0.254814030 0.744374320 -0.397345590 H15 H -0.180254680 1.289399550 0.027532950 H16 H 0.444169500 0.828604850 -0.387189300 H17 H 0.444116270 0.828534210 0.442326880 O1 O 0.068886190 0.739301330 -0.273073580 O2 O 0.068843380 0.739253600 0.328271260 O3 O -0.383786710 1.073350900 0.027607650 #END data_TH1_02612 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 -x,-y,-z 4 +x,-y,1/2+z _cell_length_a 16.2233 _cell_length_b 10.8667 _cell_length_c 23.196 _cell_angle_alpha 90.0 _cell_angle_beta 120.4962 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.784558590 0.238274950 0.317834160 C2 C 0.892665750 -0.238005020 0.264111070 C3 C 1.059462660 0.363813180 0.476074430 C4 C 0.782533650 0.082845800 0.232480490 C5 C 0.810158460 -0.033737350 0.221430390 C6 C 1.130303970 0.595155740 0.471670080 C7 C 0.933681020 0.212021060 0.425088150 C8 C 1.154783120 0.401070750 0.532382460 C9 C 0.863137520 -0.114828950 0.275152930 C10 C 1.005723930 0.443046280 0.421571590 C11 C 0.811303280 -0.182666960 0.145150080 C12 C 0.888273820 -0.077980120 0.340226160 C13 C 0.732205770 0.204387680 0.354838870 C14 C 0.915408240 0.406767970 0.368452750 C15 C 0.882467340 0.090105300 0.417988680 C16 C 0.861377470 0.035771710 0.351105710 C17 C 0.604520210 0.204653050 0.378775250 C18 C 0.808179620 0.116324900 0.296714260 C19 C 0.642824180 0.244798090 0.339375900 C20 C 0.880445030 0.292473580 0.370654370 C21 C 0.617050230 0.081536220 0.475011950 C22 C 1.021815280 0.247586770 0.476889940 C23 C 0.747859650 0.084792300 0.447659880 C24 C 0.785360210 0.123883430 0.409263260 C25 C 0.656705210 0.124488750 0.433108020 C26 C 0.475788140 0.206263250 0.401858620 C27 C 1.185580630 0.523444850 0.525512030 C28 C 0.862249890 -0.264943840 0.194556030 C29 C 0.522189090 0.129269100 0.454748910 N1 N 1.042961030 0.557367130 0.420907610 N2 N 0.785545210 -0.070242720 0.157449280 N3 N 0.514837000 0.243574910 0.364578430 H1 H 0.743519450 0.300389060 0.275850080 H2 H 1.004386270 0.613913380 0.381860100 H3 H 0.741657820 0.144745710 0.190675630 H4 H 0.747640310 -0.012069580 0.119084250 H5 H 0.929081840 -0.142505790 0.380504390 H6 H 0.874504890 0.468607600 0.326623040 H7 H 0.923451060 0.028088600 0.459909770 H8 H 0.601967520 0.306674820 0.297555890 H9 H 1.064944570 0.188746510 0.519556810 H10 H 0.786216600 0.023110930 0.489815040 H11 H 0.477623140 0.300935370 0.325678840 H12 H 0.489386570 0.101429980 0.483270580 H13 H 0.881541960 -0.353168700 0.183219840 H14 H 1.254377110 0.555963120 0.564864750 H15 H 0.788067930 -0.201048050 0.093195250 H16 H 1.151978000 0.686300550 0.465694810 H17 H 0.405292850 0.242657580 0.386059390 O1 O 1.202740970 0.333293730 0.580337370 O2 O 0.661443120 0.011677040 0.522604350 O3 O 0.938899220 -0.310000870 0.310293840 #END data_TH1_02613 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 +z,+x,+y 3 +y,+z,+x 4 -x,-y,-z 5 -z,-x,-y 6 -y,-z,-x _cell_length_a 17.2956 _cell_length_b 17.2956 _cell_length_c 17.2956 _cell_angle_alpha 106.9659 _cell_angle_beta 106.9659 _cell_angle_gamma 106.9659 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.841277880 0.336460070 0.210286920 C2 C 0.865482330 0.389122010 -0.099432430 C3 C 1.040951740 0.588808940 0.416104120 C4 C 0.763276870 0.331335640 0.055132470 C5 C 0.771862350 0.344924140 -0.019005240 C6 C 1.005300060 0.690001600 0.548032860 C7 C 0.990884760 0.456201730 0.284521380 C8 C 1.112951080 0.675165540 0.484995040 C9 C 0.855610170 0.374563660 -0.021606710 C10 C 0.956484350 0.558340140 0.417006010 C11 C 0.704100430 0.341880810 -0.163280270 C12 C 0.930891300 0.390521900 0.050930150 C13 C 0.886035060 0.273092380 0.217385520 C14 C 0.888706150 0.476337830 0.351353320 C15 C 0.996826620 0.391282140 0.207123400 C16 C 0.922638610 0.377299240 0.123345490 C17 C 0.901498400 0.143490560 0.230784890 C18 C 0.838147190 0.347512870 0.125111630 C19 C 0.851347720 0.194482390 0.224830500 C20 C 0.906354600 0.426373380 0.286195510 C21 C 1.039243320 0.119143140 0.235385530 C22 C 1.056958000 0.536252490 0.348655620 C23 C 1.019404810 0.252978980 0.221485310 C24 C 0.970553790 0.302836100 0.215671140 C25 C 0.985748920 0.172352620 0.229153910 C26 C 0.915601060 0.013225370 0.244249850 C27 C 1.087902000 0.723121070 0.550987970 C28 C 0.782610550 0.370274690 -0.169987980 C29 C 0.996982170 0.037167020 0.243076090 N1 N 0.940929260 0.610208200 0.483464260 N2 N 0.697900180 0.329295550 -0.090477910 N3 N 0.868552830 0.064122490 0.238346180 H1 H 0.776072920 0.313482820 0.211614580 H2 H 0.880442110 0.588277070 0.483982110 H3 H 0.698340670 0.308451700 0.056483110 H4 H 0.638042720 0.308095220 -0.088472530 H5 H 0.994403870 0.413304050 0.046891370 H6 H 0.823746870 0.453424110 0.352649090 H7 H 1.061933700 0.414231520 0.205800410 H8 H 0.786399010 0.171617210 0.226156940 H9 H 1.122673450 0.561568630 0.349817190 H10 H 1.084463900 0.273360280 0.220426650 H11 H 0.808254600 0.043598720 0.239501010 H12 H 1.032553770 -0.004535680 0.247875810 H13 H 0.785343340 0.379601690 -0.228462540 H14 H 1.137392130 0.786472700 0.602933440 H15 H 0.641859990 0.327533110 -0.215007340 H16 H 0.985473210 0.724663530 0.596467590 H17 H 0.883148900 -0.047416360 0.249918810 O1 O 1.187025330 0.702893610 0.485338150 O2 O 1.112844550 0.143186170 0.234108360 O3 O 0.937922120 0.414967850 -0.102948060 #END data_TH1_02614 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,-z _cell_length_a 21.632 _cell_length_b 11.0649 _cell_length_c 12.4541 _cell_angle_alpha 90.0 _cell_angle_beta 88.2086 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.157126990 0.359055490 0.250010880 C2 C 0.092355450 -0.104507030 0.067583940 C3 C 0.218414170 0.242395070 0.559597070 C4 C 0.166503110 0.206682730 0.092484830 C5 C 0.149707090 0.093238540 0.050866800 C6 C 0.331762660 0.316300140 0.637477230 C7 C 0.144121470 0.246471980 0.418837720 C8 C 0.236579040 0.198676920 0.667023620 C9 C 0.110389590 0.015334780 0.110642390 C10 C 0.257313630 0.319414290 0.498078670 C11 C 0.156242780 -0.052735660 -0.092105600 C12 C 0.087990690 0.052188930 0.212771140 C13 C 0.094017220 0.415497440 0.276393130 C14 C 0.239615710 0.360333270 0.396316170 C15 C 0.084394330 0.216732420 0.362114520 C16 C 0.104336620 0.162875560 0.253520660 C17 C 0.014817550 0.567605890 0.277544980 C18 C 0.143851380 0.240252460 0.192658580 C19 C 0.074859760 0.528957130 0.246481190 C20 C 0.183615090 0.323797690 0.357881860 C21 C -0.088435920 0.531310590 0.371423920 C22 C 0.161469910 0.206628710 0.518144820 C23 C -0.004113250 0.376090490 0.367544060 C24 C 0.054473710 0.338219620 0.337302330 C25 C -0.025020540 0.491539950 0.338201340 C26 C -0.063839010 0.721210040 0.277715460 C27 C 0.296547810 0.242192920 0.700665590 C28 C 0.118645650 -0.131859750 -0.038827880 C29 C -0.104418060 0.652584320 0.336015860 N1 N 0.313325820 0.354455600 0.539082060 N2 N 0.171689300 0.056712410 -0.049603290 N3 N -0.005882340 0.681176630 0.248795120 H1 H 0.187618530 0.418714130 0.203019360 H2 H 0.341086640 0.409570370 0.494927450 H3 H 0.196875390 0.266133140 0.045705790 H4 H 0.199818860 0.112595950 -0.092231900 H5 H 0.057821230 -0.009850940 0.256769710 H6 H 0.269972700 0.419758370 0.349480530 H7 H 0.053952930 0.157159440 0.409038220 H8 H 0.105244630 0.588362390 0.199680100 H9 H 0.132576910 0.147298700 0.567476300 H10 H -0.035890640 0.319707540 0.414247260 H11 H 0.022700880 0.735454880 0.205393780 H12 H -0.149951390 0.686829120 0.357649290 H13 H 0.107284220 -0.217781530 -0.074614100 H14 H 0.312423760 0.213574770 0.778133860 H15 H 0.176199470 -0.071461920 -0.171210850 H16 H 0.376428460 0.349549440 0.661105580 H17 H -0.074882580 0.811492200 0.250694970 O1 O 0.203315480 0.131463690 0.721871360 O2 O -0.123855150 0.466337360 0.424345850 O3 O 0.058143550 -0.173728860 0.118474360 #END data_TH1_02615 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,1/2+y,1/2-z 4 1/2-x,-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,1/2-y,1/2+z 8 1/2+x,+y,1/2-z _cell_length_a 19.5804 _cell_length_b 19.8055 _cell_length_c 14.648 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.950826090 0.714628040 0.723881160 C2 C 0.688746960 0.850779990 0.735554070 C3 C 0.910763520 0.569492330 0.510919810 C4 C 0.881708520 0.826107970 0.721487330 C5 C 0.817046600 0.857359920 0.724529430 C6 C 0.999004430 0.554258300 0.363012130 C7 C 0.882359780 0.625395930 0.652464970 C8 C 0.893764780 0.518452490 0.440019440 C9 C 0.757216450 0.818387670 0.732275020 C10 C 0.969996620 0.609431570 0.504030990 C11 C 0.749468510 0.958745280 0.722681820 C12 C 0.762756390 0.747630960 0.736949810 C13 C 0.949641560 0.671738590 0.810546970 C14 C 0.985618310 0.657671090 0.571672460 C15 C 0.841019630 0.641449210 0.738206590 C16 C 0.825823020 0.717041850 0.733986810 C17 C 0.990655410 0.627185650 0.952819230 C18 C 0.885506220 0.756768300 0.726205220 C19 C 0.999653360 0.669734080 0.876586550 C20 C 0.942009640 0.665175270 0.644726770 C21 C 0.921446480 0.542261760 1.041528320 C22 C 0.867196300 0.578336470 0.586382750 C23 C 0.881297740 0.590468820 0.892829770 C24 C 0.889994370 0.631963990 0.818377030 C25 C 0.931498720 0.587320850 0.961445880 C26 C 1.032714860 0.583213570 1.095154400 C27 C 0.942925100 0.514264300 0.365522760 C28 C 0.689998420 0.924246920 0.730074630 C29 C 0.977088340 0.543618820 1.107593310 N1 N 1.012772750 0.600615250 0.429687600 N2 N 0.811433630 0.926980290 0.719921050 N3 N 1.039974460 0.623977510 1.020447810 H1 H 0.996856190 0.745304310 0.717871730 H2 H 1.055128500 0.629246670 0.424897100 H3 H 0.927570620 0.856644830 0.715498950 H4 H 0.854310480 0.954766580 0.714375350 H5 H 0.715742840 0.719063060 0.742877090 H6 H 1.031461970 0.688238380 0.565715030 H7 H 0.795058590 0.610819330 0.744199500 H8 H 1.045498840 0.700293040 0.870576910 H9 H 0.822010030 0.546808360 0.589692690 H10 H 0.836354780 0.559155430 0.901478130 H11 H 1.082262670 0.652545030 1.014134980 H12 H 0.972844950 0.511905440 1.167434150 H13 H 0.641777220 0.950840400 0.732082200 H14 H 0.933444670 0.478063520 0.311714280 H15 H 0.751413100 1.013316670 0.718540910 H16 H 1.036089370 0.551870000 0.308236400 H17 H 1.074553070 0.584893580 1.143479410 O1 O 0.842357350 0.483156630 0.444784080 O2 O 0.870238950 0.507099900 1.050280420 O3 O 0.635984210 0.817680140 0.742262980 #END data_TH1_02616 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 3/4-y,1/4+x,1/4+z 3 -x,1/2-y,+z 4 1/4+y,1/4-x,1/4+z 5 1/2+x,1/2+y,1/2+z 6 1/4-y,3/4+x,3/4+z 7 1/2-x,-y,1/2+z 8 3/4+y,3/4-x,3/4+z 9 -x,-y,-z 10 1/4+y,3/4-x,3/4-z 11 +x,1/2+y,-z 12 3/4-y,3/4+x,3/4-z 13 1/2-x,1/2-y,1/2-z 14 3/4+y,1/4-x,1/4-z 15 1/2+x,+y,1/2-z 16 1/4-y,1/4+x,1/4-z _cell_length_a 15.1295 _cell_length_b 15.1295 _cell_length_c 51.3271 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.425298820 0.407919500 0.194434600 C2 C 0.125379220 0.623740210 0.164366890 C3 C 0.341682660 0.328795200 0.271325710 C4 C 0.303545590 0.445698270 0.160758270 C5 C 0.230864120 0.499534690 0.154137910 C6 C 0.343220210 0.152014930 0.286619980 C7 C 0.368989130 0.439146160 0.238285480 C8 C 0.311975680 0.306299630 0.298134280 C9 C 0.201941300 0.566551580 0.171139430 C10 C 0.370060250 0.262700300 0.253935350 C11 C 0.116085180 0.538360060 0.123811220 C12 C 0.246598030 0.579184360 0.194899650 C13 C 0.496875930 0.476647020 0.199936630 C14 C 0.398103720 0.284790270 0.228559910 C15 C 0.373144020 0.531327750 0.226201750 C16 C 0.317545240 0.526700970 0.201393940 C17 C 0.639479860 0.545567320 0.196891360 C18 C 0.345921060 0.459637900 0.184143900 C19 C 0.581150740 0.476975410 0.189803150 C20 C 0.397332490 0.372131760 0.221014600 C21 C 0.673064040 0.685428710 0.221674280 C22 C 0.341644690 0.417463330 0.263045260 C23 C 0.525603690 0.610616630 0.224090920 C24 C 0.468585720 0.543720510 0.217195560 C25 C 0.612139360 0.612759620 0.214059130 C26 C 0.782756540 0.613471640 0.193562110 C27 C 0.315168080 0.212308970 0.304286310 C28 C 0.084944040 0.603900540 0.139266050 C29 C 0.760657450 0.680025860 0.209964540 N1 N 0.370021570 0.175498920 0.262139330 N2 N 0.186773930 0.487244570 0.130771790 N3 N 0.724681930 0.547844350 0.187052100 H1 H 0.447159160 0.356184660 0.181118430 H2 H 0.390354350 0.128313880 0.249663960 H3 H 0.325339960 0.394157260 0.147500370 H4 H 0.207578880 0.439250040 0.118637020 H5 H 0.222704640 0.631317510 0.207559890 H6 H 0.419883550 0.233280650 0.215289310 H7 H 0.351311960 0.582979790 0.239498640 H8 H 0.602906290 0.425430380 0.176541060 H9 H 0.319423180 0.466778190 0.276895290 H10 H 0.506582910 0.663297730 0.237261340 H11 H 0.744105010 0.499698280 0.174771340 H12 H 0.808097830 0.730989270 0.214739700 H13 H 0.028873390 0.643200460 0.133211480 H14 H 0.294372320 0.191643470 0.323504450 H15 H 0.086921090 0.522662310 0.105101680 H16 H 0.346049870 0.081920790 0.290835530 H17 H 0.847492310 0.608356510 0.184675980 O1 O 0.286974400 0.362966240 0.313581460 O2 O 0.650483680 0.744598730 0.236621730 O3 O 0.099139400 0.682499110 0.178931130 #END data_TH1_02617 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,1/2+z 3 1/2-x,1/2+y,1/2+z 4 1/2+x,1/2-y,+z _cell_length_a 25.5272 _cell_length_b 10.8973 _cell_length_c 10.1371 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.474622800 0.957925010 0.053804220 C2 C 0.354003420 1.252489830 -0.313309010 C3 C 0.541389190 0.694967950 -0.216227460 C4 C 0.450276760 1.171983520 -0.038738870 C5 C 0.420288890 1.240436990 -0.129454560 C6 C 0.648537680 0.645691560 -0.218750780 C7 C 0.468196400 0.806531270 -0.124475400 C8 C 0.561699030 0.603177650 -0.311966500 C9 C 0.385829450 1.181268210 -0.217218450 C10 C 0.575245470 0.756026030 -0.128471100 C11 C 0.395759390 1.435990250 -0.220419530 C12 C 0.381671640 1.052552670 -0.213292150 C13 C 0.432386650 0.883888820 0.124962570 C14 C 0.555556200 0.842885410 -0.038084150 C15 C 0.411220410 0.846349260 -0.107371400 C16 C 0.410910700 0.985592670 -0.124824060 C17 C 0.385160270 0.801198040 0.309549250 C18 C 0.445366520 1.046150050 -0.037221790 C19 C 0.426408830 0.873577230 0.259512830 C20 C 0.502620470 0.867191990 -0.036877700 C21 C 0.306926200 0.663747320 0.275101070 C22 C 0.487482870 0.721779140 -0.212622950 C23 C 0.357684830 0.752641760 0.086464980 C24 C 0.397923010 0.823239650 0.037452310 C25 C 0.350566630 0.740325810 0.223484320 C26 C 0.338440650 0.719367600 0.495836320 C27 C 0.618136580 0.583791510 -0.305718590 C28 C 0.361925720 1.384827650 -0.307414730 C29 C 0.303832840 0.658479360 0.418553010 N1 N 0.628276470 0.729452270 -0.132252500 N2 N 0.424306890 1.367114770 -0.133569320 N3 N 0.378061830 0.788897950 0.444343930 H1 H 0.501202580 1.004697020 0.121364070 H2 H 0.652430110 0.773248420 -0.069369650 H3 H 0.476758100 1.218535170 0.028570240 H4 H 0.448990230 1.409259580 -0.070686780 H5 H 0.354801630 1.009768280 -0.282148480 H6 H 0.582016950 0.889496620 0.029228850 H7 H 0.384683900 0.799647820 -0.174836600 H8 H 0.452893280 0.920171070 0.326780450 H9 H 0.462456640 0.673211390 -0.281452020 H10 H 0.330396580 0.704618170 0.022842990 H11 H 0.402861220 0.832533760 0.505744320 H12 H 0.272904210 0.604193490 0.462277600 H13 H 0.339897490 1.441807950 -0.374900120 H14 H 0.635342320 0.518082990 -0.372923720 H15 H 0.402157660 1.534102240 -0.214578250 H16 H 0.690526320 0.632514410 -0.212660890 H17 H 0.336763510 0.716547780 0.602562940 O1 O 0.532817670 0.548996270 -0.389300970 O2 O 0.276362120 0.609921370 0.201680100 O3 O 0.323753210 1.202598840 -0.390661010 #END data_TH1_02618 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 -x,-y,-z 4 +x,-y,1/2+z _cell_length_a 14.3712 _cell_length_b 9.6278 _cell_length_c 47.7056 _cell_angle_alpha 90.0 _cell_angle_beta 149.9327 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.371072740 0.322297590 0.845769630 C2 C 1.133463730 0.327339140 1.005325050 C3 C 0.463060310 0.248151760 0.957843490 C4 C 0.632942530 0.444627570 0.886190220 C5 C 0.819165230 0.442130510 0.925610900 C6 C 0.299115000 0.414730520 0.955988860 C7 C 0.509953070 0.194049340 0.921138670 C8 C 0.500855000 0.216555160 0.997670480 C9 C 0.936842000 0.331109830 0.963570400 C10 C 0.347227070 0.359497030 0.919907760 C11 C 1.069106030 0.549597900 0.965319830 C12 C 0.866107910 0.222316780 0.961685040 C13 C 0.299407580 0.182443420 0.816513050 C14 C 0.312327320 0.388498670 0.882321180 C15 C 0.585720020 0.115902750 0.915476690 C16 C 0.684394300 0.224582230 0.923240680 C17 C 0.092958160 0.024614470 0.739272390 C18 C 0.567687290 0.336685490 0.885353360 C19 C 0.139575480 0.160974220 0.759595080 C20 C 0.393350300 0.306172810 0.883254380 C21 C 0.160088130 -0.232270900 0.755569690 C22 C 0.543852510 0.165893980 0.957791690 C23 C 0.370249400 -0.062764030 0.834450860 C24 C 0.415963130 0.070251980 0.854361330 C25 C 0.207820240 -0.088021480 0.776510690 C26 C -0.115720230 -0.131595460 0.661299750 C27 C 0.409029380 0.309329080 0.993497850 C28 C 1.189485230 0.446032380 1.002957550 C29 C -0.011415240 -0.244398450 0.694815070 N1 N 0.267920210 0.440267580 0.920058040 N2 N 0.889177470 0.549063220 0.927574600 N3 N -0.066811090 -0.000560460 0.682274960 H1 H 0.281096340 0.408820800 0.816550500 H2 H 0.185081830 0.519884200 0.892877650 H3 H 0.543273810 0.530793450 0.857079400 H4 H 0.804732810 0.628400990 0.900376300 H5 H 0.960235420 0.138378810 0.991471640 H6 H 0.222713830 0.474671710 0.853209410 H7 H 0.675565310 0.029516230 0.944654750 H8 H 0.049976080 0.247179690 0.730501880 H9 H 0.632335010 0.080957280 0.987503790 H10 H 0.455716250 -0.151680580 0.862015700 H11 H -0.148796170 0.080188350 0.655705840 H12 H -0.053846210 -0.346744410 0.676945280 H13 H 1.331015770 0.449453260 1.032291630 H14 H 0.431008950 0.291796570 1.021374590 H15 H 1.108184490 0.638577600 0.962927060 H16 H 0.229754970 0.484707340 0.952276470 H17 H -0.243520260 -0.138562250 0.616085500 O1 O 0.601480660 0.119966550 1.031075100 O2 O 0.258394960 -0.331859330 0.787359880 O3 O 1.238275250 0.231489400 1.038783830 #END data_TH1_02619 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 +z,+x,+y 3 +y,+z,+x 4 -x,-y,-z 5 -z,-x,-y 6 -y,-z,-x _cell_length_a 19.0298 _cell_length_b 19.0298 _cell_length_c 19.0298 _cell_angle_alpha 111.8631 _cell_angle_beta 111.8631 _cell_angle_gamma 111.8631 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.379380190 0.619216870 0.152435620 C2 C 0.251253390 0.826912150 0.062143630 C3 C 0.669361540 0.848096780 0.386609370 C4 C 0.258296520 0.656929390 0.119967180 C5 C 0.229391370 0.708706960 0.097965260 C6 C 0.750841540 0.871070420 0.556645180 C7 C 0.533472540 0.760447060 0.227457010 C8 C 0.769711970 0.928592130 0.464342670 C9 C 0.281055890 0.771932710 0.085368160 C10 C 0.616190170 0.784577890 0.398039240 C11 C 0.119826880 0.747339020 0.067150650 C12 C 0.362166610 0.782863200 0.095045010 C13 C 0.385664560 0.571211640 0.072735420 C14 C 0.521085840 0.708484650 0.323843780 C15 C 0.476114590 0.735635330 0.129515320 C16 C 0.390485540 0.732390140 0.116520330 C17 C 0.358531580 0.443681790 -0.054273520 C18 C 0.337962800 0.669123210 0.128982540 C19 C 0.346027820 0.476874910 0.016534800 C20 C 0.480869300 0.697167200 0.239858750 C21 C 0.424358270 0.471693800 -0.141894090 C22 C 0.626288270 0.834672480 0.299949190 C23 C 0.450340420 0.601899950 -0.008907250 C24 C 0.438213960 0.634422920 0.060240570 C25 C 0.410699000 0.505882510 -0.067456670 C26 C 0.330512190 0.314935130 -0.181243680 C27 C 0.805868870 0.934635460 0.550283630 C28 C 0.166283240 0.809226550 0.054142980 C29 C 0.379832410 0.370961020 -0.197613560 N1 N 0.658770010 0.797971730 0.483403910 N2 N 0.149612710 0.698114860 0.088419850 N3 N 0.319611040 0.349229690 -0.111992710 H1 H 0.338831800 0.570418040 0.162047950 H2 H 0.620592370 0.752435990 0.491426730 H3 H 0.217929300 0.608316880 0.129550460 H4 H 0.112755490 0.652840550 0.097469120 H5 H 0.400394350 0.832087980 0.084921260 H6 H 0.480669100 0.659859770 0.333386390 H7 H 0.516605620 0.784366130 0.119924920 H8 H 0.305647860 0.428287370 0.026132060 H9 H 0.669126160 0.884791250 0.293392960 H10 H 0.490109560 0.647965100 -0.020844980 H11 H 0.282311400 0.304848880 -0.102434400 H12 H 0.387202550 0.341710050 -0.252943030 H13 H 0.140942000 0.847113280 0.037381880 H14 H 0.878478020 0.991714580 0.609493290 H15 H 0.056591460 0.733269810 0.061484300 H16 H 0.776458070 0.874414570 0.619895580 H17 H 0.296947710 0.239960550 -0.221900320 O1 O 0.817244960 0.984749190 0.455767570 O2 O 0.469627750 0.524812750 -0.154480230 O3 O 0.295365010 0.882403940 0.050919400 #END data_TH1_02620 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,+y,1/2-z 4 1/2-x,1/2-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,-y,1/2+z 8 1/2+x,1/2+y,1/2-z _cell_length_a 14.8842 _cell_length_b 21.088 _cell_length_c 20.8885 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.249184850 0.739754440 0.019934740 C2 C 0.568280550 0.726312230 0.178682110 C3 C 0.353710540 0.847659480 -0.138920360 C4 C 0.361711470 0.672136290 0.085386190 C5 C 0.439566100 0.670802950 0.123818720 C6 C 0.331562180 0.807020180 -0.264919930 C7 C 0.329162770 0.830734500 -0.025903730 C8 C 0.391490960 0.887247520 -0.191320700 C9 C 0.486107970 0.727129710 0.138200790 C10 C 0.307685280 0.790864220 -0.152227440 C11 C 0.546759120 0.611136290 0.185403130 C12 C 0.453875890 0.784964420 0.113664740 C13 C 0.190844610 0.787891440 0.055413240 C14 C 0.272122560 0.753701750 -0.102160570 C15 C 0.333987800 0.844531170 0.045808700 C16 C 0.377903370 0.786356030 0.076144420 C17 C 0.058041260 0.829007490 0.105796890 C18 C 0.331791520 0.729447940 0.062066710 C19 C 0.102511450 0.779616750 0.073145940 C20 C 0.283081720 0.773800560 -0.039924380 C21 C 0.056906450 0.938362140 0.154515800 C22 C 0.363824190 0.866946220 -0.074831210 C23 C 0.193367740 0.892985780 0.101361370 C24 C 0.236876610 0.844832840 0.069487720 C25 C 0.103105570 0.885947040 0.120106560 C26 C -0.075712520 0.869250040 0.156008530 C27 C 0.376488510 0.862075670 -0.255416820 C28 C 0.594612060 0.663529900 0.201022170 C29 C -0.036302250 0.925145510 0.171223720 N1 N 0.297840940 0.772005000 -0.215345050 N2 N 0.471457640 0.613957140 0.148019860 N3 N -0.030787640 0.822218730 0.124298080 H1 H 0.213638370 0.695832010 0.009086160 H2 H 0.264883510 0.731350410 -0.224756540 H3 H 0.326285920 0.628397040 0.074566960 H4 H 0.438052830 0.573711430 0.137665420 H5 H 0.491224860 0.827480630 0.125601620 H6 H 0.236710820 0.709948170 -0.112943800 H7 H 0.369485000 0.888386370 0.056636790 H8 H 0.067122130 0.735862400 0.062328800 H9 H 0.399589370 0.910897600 -0.066181790 H10 H 0.226167160 0.937388850 0.113082250 H11 H -0.062902180 0.781436880 0.114009040 H12 H -0.073644710 0.961437130 0.196334210 H13 H 0.653917840 0.659745190 0.230695640 H14 H 0.402373630 0.888702920 -0.295642160 H15 H 0.565273810 0.564108160 0.201554420 H16 H 0.319764900 0.787577870 -0.312175310 H17 H -0.144872150 0.858576390 0.168022880 O1 O 0.431853690 0.936905310 -0.180699010 O2 O 0.095025650 0.988372530 0.167415140 O3 O 0.609816580 0.774905610 0.191743990 #END data_TH1_02621 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,+y,1/2-z 4 1/2-x,1/2-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,-y,1/2+z 8 1/2+x,1/2+y,1/2-z _cell_length_a 18.206 _cell_length_b 14.5794 _cell_length_c 23.0066 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.607589020 0.929344780 0.819029850 C2 C 0.881149640 0.762908560 0.744485990 C3 C 0.677947310 1.049250520 0.981153480 C4 C 0.705818980 0.905981230 0.738961090 C5 C 0.772508710 0.864287390 0.722441230 C6 C 0.650054910 1.232651730 1.007333880 C7 C 0.667580810 0.922084420 0.914364720 C8 C 0.703785640 1.086007710 1.037871900 C9 C 0.810777220 0.807253640 0.761420430 C10 C 0.640196520 1.105346420 0.941321250 C11 C 0.865945640 0.839425370 0.650250690 C12 C 0.781563450 0.792326390 0.817254120 C13 C 0.562222790 0.846683640 0.838427000 C14 C 0.615934990 1.069761670 0.887665720 C15 C 0.677256520 0.824229740 0.891891520 C16 C 0.716483140 0.832965400 0.833453550 C17 C 0.457491110 0.746817260 0.843008220 C18 C 0.678599510 0.890084460 0.793889540 C19 C 0.491802890 0.826170600 0.820869880 C20 C 0.629727420 0.979154630 0.874754760 C21 C 0.458917130 0.605470450 0.906093420 C22 C 0.691216850 0.956932600 0.966713820 C23 C 0.566467180 0.712115770 0.899575710 C24 C 0.600040550 0.789539170 0.878016150 C25 C 0.494539430 0.689331700 0.882455660 C26 C 0.351983750 0.647759980 0.846953940 C27 C 0.686620740 1.182451320 1.047540300 C28 C 0.905446800 0.783885880 0.685606410 C29 C 0.384513540 0.589626440 0.884980780 N1 N 0.627220640 1.196170570 0.955651770 N2 N 0.801401680 0.878867610 0.667529400 N3 N 0.386707810 0.724226100 0.826243480 H1 H 0.578386590 0.973411920 0.788487350 H2 H 0.600197860 1.236184440 0.927085980 H3 H 0.676714750 0.949882480 0.708552520 H4 H 0.773929480 0.919706010 0.639710400 H5 H 0.812347670 0.748077310 0.846241810 H6 H 0.586845240 1.113630330 0.857229530 H7 H 0.706418110 0.780235100 0.922389250 H8 H 0.462728620 0.870082620 0.790449610 H9 H 0.720414490 0.915549570 0.998311960 H10 H 0.593494830 0.666466990 0.930001880 H11 H 0.360301350 0.765457160 0.798013790 H12 H 0.355589990 0.529685620 0.900578360 H13 H 0.956323620 0.753705390 0.670663080 H14 H 0.703972430 1.213300910 1.088028090 H15 H 0.883111380 0.855784610 0.606379740 H16 H 0.636813080 1.304373980 1.013744640 H17 H 0.296758930 0.637119790 0.830786460 O1 O 0.736807180 1.038209020 1.073174880 O2 O 0.490293130 0.554492800 0.940539800 O3 O 0.915346950 0.712981680 0.777851940 #END data_TH1_02622 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 25.1832 _cell_length_b 20.9293 _cell_length_c 11.2981 _cell_angle_alpha 90.0 _cell_angle_beta 39.797 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.271178940 0.008847640 0.642314170 C2 C 0.421322530 -0.007447220 0.850687250 C3 C 0.012942700 -0.006755010 1.180543940 C4 C 0.372127570 0.055238570 0.625703470 C5 C 0.407267280 0.049651670 0.679342290 C6 C -0.104326650 0.080646640 1.299723830 C7 C 0.155152040 -0.042957280 0.943531650 C8 C -0.075007520 -0.015061860 1.367788970 C9 C 0.384677220 -0.001058820 0.793238180 C10 C 0.036974960 0.043978790 1.065148990 C11 C 0.499750620 0.089929330 0.670399120 C12 C 0.326402250 -0.046244810 0.853102070 C13 C 0.290448740 -0.056547060 0.555914420 C14 C 0.120550940 0.051389920 0.887833540 C15 C 0.228371130 -0.085325890 0.852927950 C16 C 0.292039210 -0.040866660 0.800894860 C17 C 0.340068070 -0.131258020 0.325987570 C18 C 0.315267990 0.010286480 0.686463820 C19 C 0.326477950 -0.067668800 0.385635760 C20 C 0.178457530 0.008198420 0.829024940 C21 C 0.331239170 -0.249925000 0.377090030 C22 C 0.073551440 -0.050117260 1.116548990 C23 C 0.280521620 -0.169770520 0.611823100 C24 C 0.267206410 -0.107738490 0.670270870 C25 C 0.317214700 -0.182668100 0.438519330 C26 C 0.390124180 -0.205232690 0.093871010 C27 C -0.131543150 0.032956480 1.417461450 C28 C 0.480738630 0.042367120 0.779593860 C29 C 0.369618800 -0.256796940 0.195255680 N1 N -0.022809180 0.086577320 1.128508610 N2 N 0.464616660 0.094054980 0.620682160 N3 N 0.376158140 -0.144097210 0.155514980 H1 H 0.289121070 0.048326500 0.554032730 H2 H -0.005475040 0.122842940 1.045708270 H3 H 0.389980090 0.094556190 0.537774670 H4 H 0.480686280 0.130302700 0.539202890 H5 H 0.310313740 -0.084708950 0.940668520 H6 H 0.138451390 0.090706690 0.799850940 H7 H 0.210451390 -0.124742070 0.941088090 H8 H 0.344337330 -0.028334080 0.297739840 H9 H 0.053051530 -0.088655360 1.208696660 H10 H 0.263630330 -0.210391770 0.695178040 H11 H 0.392460750 -0.107238570 0.075222290 H12 H 0.381457830 -0.304577390 0.142662620 H13 H 0.509597850 0.040415700 0.816516900 H14 H -0.196450300 0.029555720 1.552049310 H15 H 0.543739760 0.127342830 0.616265030 H16 H -0.145394630 0.116747320 1.334188690 H17 H 0.418676570 -0.209393300 -0.041472060 O1 O -0.097192590 -0.058972050 1.470478360 O2 O 0.311725080 -0.295401210 0.473214000 O3 O 0.402411670 -0.051303580 0.949973760 #END data_TH1_02623 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,1/2+y,1/2-z 4 1/2-x,-y,1/2+z _cell_length_a 17.1542 _cell_length_b 10.4938 _cell_length_c 15.6418 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.381981370 0.791776390 0.560509070 C2 C 0.194067570 1.076827950 0.318793020 C3 C 0.600893920 0.989878780 0.532987060 C4 C 0.255610370 0.917471010 0.527383160 C5 C 0.211628350 0.986245010 0.466799560 C6 C 0.682419850 1.080317230 0.674703200 C7 C 0.488817350 0.880570640 0.475026720 C8 C 0.676022140 1.057306840 0.518743240 C9 C 0.239930550 1.004480440 0.383230030 C10 C 0.571190390 0.971704270 0.615975270 C11 C 0.095828790 1.104120070 0.431347030 C12 C 0.312892980 0.953072240 0.360833660 C13 C 0.396286060 0.666276560 0.513570080 C14 C 0.499893090 0.907608680 0.628733120 C15 C 0.435607920 0.824150420 0.406467250 C16 C 0.355901180 0.885927070 0.419880040 C17 C 0.399726750 0.439408430 0.493827420 C18 C 0.326802370 0.868296940 0.503586450 C19 C 0.383397130 0.545959210 0.545743140 C20 C 0.459642980 0.862948490 0.558701780 C21 C 0.446194930 0.343887010 0.355026240 C22 C 0.558415950 0.943146400 0.462697250 C23 C 0.441324590 0.579687330 0.379288760 C24 C 0.425423910 0.683791730 0.429868730 C25 C 0.428759830 0.455528050 0.410364420 C26 C 0.402708190 0.211931000 0.475440050 C27 C 0.714210840 1.100946840 0.596659380 C28 C 0.119651460 1.125078730 0.349997910 C29 C 0.430698550 0.220792240 0.394691850 N1 N 0.613122650 1.017804090 0.685022940 N2 N 0.139814730 1.036973290 0.488660150 N3 N 0.387427120 0.317107850 0.524239510 H1 H 0.359502770 0.778210570 0.625083870 H2 H 0.591760280 1.004691540 0.744346890 H3 H 0.233242720 0.903939720 0.591712100 H4 H 0.119679240 1.023815610 0.548493510 H5 H 0.333046350 0.968787580 0.296002570 H6 H 0.477479990 0.894074370 0.693042830 H7 H 0.458055020 0.837704880 0.341992020 H8 H 0.361011200 0.532479640 0.610069330 H9 H 0.582857240 0.958669230 0.399643310 H10 H 0.463722210 0.588882520 0.314780500 H11 H 0.366650620 0.305796640 0.583979190 H12 H 0.442212820 0.135777690 0.357697080 H13 H 0.083518700 1.178591050 0.306157950 H14 H 0.769136040 1.150738350 0.590594050 H15 H 0.040739770 1.139194600 0.455671620 H16 H 0.709929690 1.112023120 0.733293370 H17 H 0.390839420 0.121339650 0.505973120 O1 O 0.702883730 1.074131810 0.446888520 O2 O 0.471560420 0.355955000 0.282095280 O3 O 0.217747340 1.093792480 0.245619320 #END data_TH1_02624 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,+z 3 1/4-x,1/4+y,1/4+z 4 1/4+x,1/4-y,1/4+z 5 +x,1/2+y,1/2+z 6 -x,1/2-y,1/2+z 7 1/4-x,3/4+y,3/4+z 8 1/4+x,3/4-y,3/4+z 9 1/2+x,+y,1/2+z 10 1/2-x,-y,1/2+z 11 3/4-x,1/4+y,3/4+z 12 3/4+x,1/4-y,3/4+z 13 1/2+x,1/2+y,+z 14 1/2-x,1/2-y,+z 15 3/4-x,3/4+y,1/4+z 16 3/4+x,3/4-y,1/4+z _cell_length_a 66.1319 _cell_length_b 17.1962 _cell_length_c 13.3616 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.311981910 0.607126310 0.435218160 C2 C 0.388758050 0.637684370 0.641246630 C3 C 0.277872140 0.785502750 0.586979170 C4 C 0.350877180 0.623398580 0.426667570 C5 C 0.369242270 0.630689950 0.479447190 C6 C 0.256511580 0.898407590 0.480998560 C7 C 0.299441070 0.672152270 0.586328280 C8 C 0.266437280 0.845234290 0.644189440 C9 C 0.369484090 0.630045730 0.584776190 C10 C 0.277986250 0.785545790 0.481641980 C11 C 0.405391840 0.645821820 0.477416220 C12 C 0.351112550 0.622017340 0.636905060 C13 C 0.303397490 0.531963710 0.478910880 C14 C 0.288879790 0.728615410 0.428158830 C15 C 0.312017660 0.605772580 0.629903450 C16 C 0.333173770 0.614897290 0.585517300 C17 C 0.288723470 0.404234500 0.477205870 C18 C 0.333142410 0.615626790 0.479740310 C19 C 0.296175120 0.469546420 0.425145420 C20 C 0.299429200 0.672851920 0.480551390 C21 C 0.280832860 0.334166050 0.638241240 C22 C 0.288799550 0.727760820 0.638403460 C23 C 0.296134390 0.467390320 0.635372760 C24 C 0.303412080 0.531186280 0.584687850 C25 C 0.288652920 0.402715640 0.582525530 C26 C 0.274024610 0.276344140 0.473758540 C27 C 0.255775240 0.901655210 0.582214610 C28 C 0.406678260 0.645641520 0.578583720 C29 C 0.273528110 0.271157080 0.574876200 N1 N 0.267218870 0.842444930 0.431241500 N2 N 0.387344990 0.638617740 0.428351150 N3 N 0.281349460 0.340506280 0.425399620 H1 H 0.311966890 0.607697430 0.353606950 H2 H 0.267321300 0.842364570 0.355869200 H3 H 0.350855380 0.623967040 0.345376830 H4 H 0.387136320 0.639068310 0.352986380 H5 H 0.351809620 0.621743190 0.717959320 H6 H 0.288869230 0.729161570 0.346867690 H7 H 0.312032590 0.605208680 0.711391350 H8 H 0.296161050 0.470136100 0.343854890 H9 H 0.288407190 0.729322470 0.719483800 H10 H 0.295871040 0.464416700 0.716400370 H11 H 0.281414150 0.341718870 0.350042340 H12 H 0.267637830 0.219603320 0.610931480 H13 H 0.421184590 0.651455770 0.615206310 H14 H 0.247168920 0.946664300 0.619392830 H15 H 0.418536050 0.651660700 0.429634360 H16 H 0.248690690 0.939803810 0.433721250 H17 H 0.268666640 0.230139730 0.425461840 O1 O 0.266154770 0.846193440 0.736037750 O2 O 0.280637180 0.331734000 0.730049930 O3 O 0.389283740 0.637279400 0.733075540 #END data_TH1_02625 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,-z _cell_length_a 21.1428 _cell_length_b 10.7175 _cell_length_c 14.8722 _cell_angle_alpha 90.0 _cell_angle_beta 103.4566 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.029239620 0.071969000 0.730993420 C2 C 0.183467420 -0.306880760 0.602970290 C3 C 0.166050960 0.190437800 0.978902530 C4 C 0.075783990 -0.020297870 0.598865110 C5 C 0.113658430 -0.114000730 0.570326260 C6 C 0.195348490 0.441853730 1.014352710 C7 C 0.106280810 0.031503360 0.878945780 C8 C 0.213671170 0.224543510 1.065778900 C9 C 0.143421100 -0.207583390 0.632280290 C10 C 0.136202470 0.282476110 0.915602660 C11 C 0.158607280 -0.204933020 0.451061230 C12 C 0.134884860 -0.206448400 0.723335390 C13 C -0.019864830 -0.005244520 0.768091700 C14 C 0.091107840 0.249069340 0.833441260 C15 C 0.083740180 -0.099942450 0.846851510 C16 C 0.097938530 -0.115065010 0.751311830 C17 C -0.125018210 -0.069628410 0.786050560 C18 C 0.068311360 -0.021631790 0.688402240 C19 C -0.086369230 0.009842550 0.745420840 C20 C 0.076651270 0.124854100 0.815963490 C21 C -0.136436950 -0.247390330 0.892124410 C22 C 0.150280210 0.064282810 0.959103280 C23 C -0.028086320 -0.176152270 0.870629740 C24 C 0.009712200 -0.098669520 0.831046310 C25 C -0.096178890 -0.163035070 0.848842010 C26 C -0.230805740 -0.132549680 0.803013800 C27 C 0.225757330 0.358046890 1.078067950 C28 C 0.188519700 -0.297524240 0.507124310 C29 C -0.206173000 -0.224151690 0.863855350 N1 N 0.151821340 0.406548660 0.935274330 N2 N 0.122158600 -0.115341480 0.480768870 N3 N -0.192040070 -0.056931830 0.764748330 H1 H 0.006395760 0.144036760 0.682427230 H2 H 0.130404930 0.472249850 0.889884760 H3 H 0.053022980 0.051506490 0.550512540 H4 H 0.100821220 -0.048286150 0.436557140 H5 H 0.158437260 -0.279767400 0.769344300 H6 H 0.068341710 0.320822220 0.785045350 H7 H 0.106553940 -0.171895660 0.895346060 H8 H -0.109107720 0.081642180 0.697047420 H9 H 0.174092580 -0.004313860 1.009230980 H10 H -0.007379630 -0.248940640 0.919212230 H11 H -0.212572010 0.009967200 0.719802540 H12 H -0.238122910 -0.282440880 0.892944520 H13 H 0.217032460 -0.367050280 0.481567840 H14 H 0.259961470 0.388915710 1.139954180 H15 H 0.161796780 -0.196473140 0.379673250 H16 H 0.203703740 0.541383330 1.022283920 H17 H -0.282465810 -0.113899550 0.781195000 O1 O 0.240227780 0.145674180 1.121826070 O2 O -0.112211890 -0.329365670 0.947048430 O3 O 0.209829560 -0.389255190 0.655961340 #END data_TH1_02626 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,+y,1/2-z 4 1/2-x,1/2-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,-y,1/2+z 8 1/2+x,1/2+y,1/2-z _cell_length_a 12.5389 _cell_length_b 20.7985 _cell_length_c 37.221 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.332769130 0.685873640 0.561033430 C2 C 0.467720150 0.950754570 0.543620200 C3 C 0.588091710 0.615530060 0.628034690 C4 C 0.288264520 0.807328920 0.564337390 C5 C 0.324042860 0.871084270 0.559799380 C6 C 0.546983400 0.548787930 0.691485580 C7 C 0.521950670 0.670771330 0.575482050 C8 C 0.680008240 0.592660350 0.649805930 C9 C 0.429095120 0.883722970 0.548501290 C10 C 0.482423120 0.603933680 0.639024970 C11 C 0.288611630 0.984638050 0.562256810 C12 C 0.498181170 0.831778300 0.541774560 C13 C 0.357839510 0.656457970 0.524386680 C14 C 0.395868980 0.625833680 0.618166440 C15 C 0.527326230 0.707941020 0.540129070 C16 C 0.463401160 0.769522030 0.546190760 C17 C 0.324419250 0.597582780 0.470041860 C18 C 0.357704470 0.757494610 0.557547400 C19 C 0.288518870 0.621519730 0.503356510 C20 C 0.416221910 0.658801400 0.586823130 C21 C 0.468229550 0.584162220 0.423319020 C22 C 0.606329590 0.649358150 0.595873720 C23 C 0.498434930 0.645031190 0.480486890 C24 C 0.463536430 0.668428400 0.513010960 C25 C 0.429473770 0.609160790 0.458397350 C26 C 0.289219790 0.538416200 0.415810720 C27 C 0.650419020 0.558323010 0.682452220 C28 C 0.388538440 1.000095180 0.551469360 C29 C 0.389157550 0.547817960 0.403039170 N1 N 0.464724660 0.570632040 0.670687960 N2 N 0.256244640 0.922301240 0.566406960 N3 N 0.256737640 0.562261420 0.448247910 H1 H 0.251213050 0.676623340 0.569798050 H2 H 0.389051410 0.562387520 0.678500310 H3 H 0.207035940 0.798093680 0.573068260 H4 H 0.181112520 0.913146300 0.574490730 H5 H 0.578553290 0.843113360 0.533115450 H6 H 0.314619570 0.616630960 0.626886130 H7 H 0.608761500 0.717177770 0.531380480 H8 H 0.207290030 0.612310700 0.512095760 H9 H 0.688587550 0.657502610 0.588154730 H10 H 0.578812240 0.653104120 0.470757870 H11 H 0.181601570 0.554034290 0.456633420 H12 H 0.412455240 0.528325640 0.377268810 H13 H 0.411741600 1.049885190 0.548437490 H14 H 0.713725660 0.540448430 0.699474640 H15 H 0.228710500 1.020622390 0.568204870 H16 H 0.523461640 0.523395360 0.715626400 H17 H 0.229402830 0.511552750 0.401130660 O1 O 0.772714180 0.602306010 0.640684880 O2 O 0.559539460 0.593724530 0.412696190 O3 O 0.559026170 0.962766970 0.533800730 #END data_TH1_02627 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,+z 3 1/4-x,1/4+y,1/4+z 4 1/4+x,1/4-y,1/4+z 5 +x,1/2+y,1/2+z 6 -x,1/2-y,1/2+z 7 1/4-x,3/4+y,3/4+z 8 1/4+x,3/4-y,3/4+z 9 1/2+x,+y,1/2+z 10 1/2-x,-y,1/2+z 11 3/4-x,1/4+y,3/4+z 12 3/4+x,1/4-y,3/4+z 13 1/2+x,1/2+y,+z 14 1/2-x,1/2-y,+z 15 3/4-x,3/4+y,1/4+z 16 3/4+x,3/4-y,1/4+z _cell_length_a 41.8229 _cell_length_b 19.3423 _cell_length_c 14.6778 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.779783850 0.667092430 0.587945440 C2 C 0.752709590 0.373433610 0.567629200 C3 C 0.838274840 0.690214630 0.347794080 C4 C 0.738379690 0.567530030 0.589458500 C5 C 0.732760420 0.495762110 0.584225920 C6 C 0.825630460 0.792288540 0.218659650 C7 C 0.824650920 0.634060370 0.489557770 C8 C 0.859437820 0.695206010 0.266650200 C9 C 0.758342010 0.449223330 0.573226540 C10 C 0.812382580 0.735816910 0.359666040 C11 C 0.695726210 0.400649810 0.584956220 C12 C 0.789690140 0.475294950 0.567490780 C13 C 0.804027240 0.671338960 0.665592710 C14 C 0.792472550 0.730618000 0.436884460 C15 C 0.827482700 0.582164250 0.567598380 C16 C 0.795219600 0.545324270 0.572580710 C17 C 0.826723000 0.711884020 0.806056990 C18 C 0.769315870 0.591499440 0.583636730 C19 C 0.802215530 0.714356600 0.740169700 C20 C 0.798730090 0.680183970 0.500657950 C21 C 0.878653050 0.663117910 0.864946730 C22 C 0.844058890 0.639213400 0.414150490 C23 C 0.853847450 0.622863640 0.718961050 C24 C 0.829950710 0.625208630 0.654583720 C25 C 0.852668690 0.666183920 0.795913780 C26 C 0.849027770 0.753255350 0.946891360 C27 C 0.850901250 0.750110190 0.203140450 C28 C 0.719231810 0.353150400 0.574409260 C29 C 0.874613410 0.710541560 0.941247600 N1 N 0.806749280 0.785953230 0.294247670 N2 N 0.701935930 0.469954190 0.589827860 N3 N 0.825628960 0.754459090 0.881852450 H1 H 0.759788490 0.702694030 0.596470590 H2 H 0.788209670 0.818528840 0.302881230 H3 H 0.718469580 0.603009980 0.597947230 H4 H 0.683667570 0.503348120 0.597692380 H5 H 0.808859070 0.438124780 0.559024540 H6 H 0.772552850 0.766068460 0.445404640 H7 H 0.847447490 0.546616600 0.559078740 H8 H 0.782296430 0.749815780 0.748637800 H9 H 0.864179190 0.604909170 0.403018350 H10 H 0.874137070 0.588271310 0.713138850 H11 H 0.807042030 0.787119410 0.888971690 H12 H 0.892733540 0.710807720 0.993818880 H13 H 0.713549480 0.298669820 0.570783470 H14 H 0.865386700 0.756429180 0.142669780 H15 H 0.670725340 0.386565310 0.590131440 H16 H 0.818923310 0.833354040 0.172266730 H17 H 0.845618790 0.788832830 1.003048260 O1 O 0.882126330 0.655921920 0.255055970 O2 O 0.901477560 0.623644000 0.857318120 O3 O 0.774692440 0.332023450 0.558015240 #END data_TH1_02628 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 8.7785 _cell_length_b 19.0488 _cell_length_c 26.4219 _cell_angle_alpha 90.0 _cell_angle_beta 50.8434 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.767896430 0.864968570 0.311248770 C2 C 0.415476850 0.822368150 0.187722110 C3 C 0.494819910 0.695426480 0.450795370 C4 C 0.809885960 0.850077060 0.205610280 C5 C 0.718758530 0.839674060 0.177395460 C6 C 0.716320250 0.601350560 0.461543360 C7 C 0.481389970 0.796887330 0.398893430 C8 C 0.390899200 0.638234610 0.499992800 C9 C 0.513222290 0.833344470 0.216921650 C10 C 0.700427560 0.702289370 0.410360560 C11 C 0.746242490 0.825438570 0.081467940 C12 C 0.399475050 0.837534080 0.285155460 C13 C 0.660253290 0.929841680 0.353486730 C14 C 0.797434600 0.756730840 0.363881380 C15 C 0.387727280 0.853424450 0.385389190 C16 C 0.488162400 0.847682810 0.312778730 C17 C 0.625484300 1.045065320 0.396549510 C18 C 0.694709020 0.853960650 0.272528030 C19 C 0.746516020 0.989618280 0.354497390 C20 C 0.687940180 0.803191570 0.358593010 C21 C 0.290460840 1.097654320 0.481469040 C22 C 0.386959060 0.743720790 0.444232470 C23 C 0.335790490 0.977778280 0.434793020 C24 C 0.453686190 0.923607290 0.393783290 C25 C 0.419588420 1.039529070 0.436925460 C26 C 0.594063420 1.160548520 0.439020130 C27 C 0.519182700 0.591813430 0.501897210 C28 C 0.549512140 0.818942540 0.116657790 C29 C 0.395269910 1.158593620 0.479062310 N1 N 0.806181230 0.654682030 0.416930360 N2 N 0.830318380 0.835512870 0.110262280 N3 N 0.707532680 1.105894950 0.398757990 H1 H 0.927262520 0.869804540 0.280169370 H2 H 0.953285820 0.659692120 0.387948200 H3 H 0.968622350 0.854894540 0.174670830 H4 H 0.977361050 0.840051900 0.082074230 H5 H 0.241642180 0.832453220 0.314226860 H6 H 0.956172700 0.761568180 0.332913360 H7 H 0.228603490 0.848590080 0.416421520 H8 H 0.905261250 0.994416530 0.323536910 H9 H 0.228904610 0.737011390 0.476085520 H10 H 0.176845280 0.975145800 0.466478450 H11 H 0.854890660 1.109742790 0.369826160 H12 H 0.309560400 1.202690980 0.510358130 H13 H 0.487432060 0.811008160 0.092438310 H14 H 0.452454320 0.549106550 0.536682360 H15 H 0.848106250 0.823043010 0.028649970 H16 H 0.813967560 0.567409530 0.462247530 H17 H 0.674491990 1.205355290 0.436561280 O1 O 0.211753390 0.631358630 0.535686580 O2 O 0.110644070 1.093827020 0.517062540 O3 O 0.236495080 0.816702300 0.221352350 #END data_TH1_02629 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 -x,-y,-z 4 +x,-y,1/2+z _cell_length_a 11.454 _cell_length_b 14.7834 _cell_length_c 22.8237 _cell_angle_alpha 90.0 _cell_angle_beta 120.628 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.367961910 0.277128130 0.564568240 C2 C -0.126811470 0.432726870 0.531650250 C3 C 0.288217260 0.304376550 0.359177610 C4 C 0.251258160 0.390802220 0.604840080 C5 C 0.128758420 0.426948410 0.595199320 C6 C 0.476735840 0.383286090 0.332033580 C7 C 0.225576720 0.257833330 0.440931460 C8 C 0.253971380 0.311536710 0.287139960 C9 C 0.003030040 0.395130090 0.542309140 C10 C 0.412837010 0.336549840 0.412777710 C11 C 0.013272700 0.530816480 0.629619850 C12 C 0.001109410 0.326593450 0.499038360 C13 C 0.348166470 0.176033470 0.570418300 C14 C 0.444254290 0.329397140 0.480901090 C15 C 0.136911940 0.217150130 0.466424040 C16 C 0.120567660 0.291237760 0.508369660 C17 C 0.404932110 0.026989670 0.618833920 C18 C 0.246141450 0.323790150 0.561683130 C19 C 0.438881970 0.119077560 0.620899020 C20 C 0.351088930 0.290407760 0.494282020 C21 C 0.243364670 -0.103351990 0.563321810 C22 C 0.195089050 0.264867960 0.374473180 C23 C 0.189683030 0.053499550 0.515178770 C24 C 0.222649760 0.143396940 0.517109910 C25 C 0.280275660 -0.006376610 0.566033810 C26 C 0.463854690 -0.121731680 0.668187140 C27 C 0.358834310 0.353725650 0.278166980 C28 C -0.110926020 0.503263820 0.579794400 C29 C 0.345771090 -0.158133800 0.618881300 N1 N 0.504279960 0.375400500 0.397567260 N2 N 0.130329540 0.494415440 0.637691320 N3 N 0.493888010 -0.032096190 0.668806550 H1 H 0.464816970 0.302273760 0.605707980 H2 H 0.593388620 0.398374820 0.435999350 H3 H 0.347755050 0.415831760 0.645810720 H4 H 0.220406410 0.517084220 0.675499960 H5 H -0.097309780 0.303574500 0.458805650 H6 H 0.540716510 0.354434950 0.521895870 H7 H 0.040203130 0.192047940 0.425343200 H8 H 0.535352340 0.144145030 0.661867670 H9 H 0.100062090 0.240758460 0.332069240 H10 H 0.094557820 0.025711380 0.475227100 H11 H 0.583027820 -0.008075540 0.706538440 H12 H 0.324978510 -0.229320310 0.619800390 H13 H -0.201677210 0.533396010 0.574724990 H14 H 0.340034180 0.360939540 0.226908320 H15 H 0.027083350 0.583106610 0.665855640 H16 H 0.555811210 0.414791070 0.326369440 H17 H 0.541126630 -0.161352940 0.709857150 O1 O 0.145845780 0.283910830 0.239695180 O2 O 0.135196980 -0.133752390 0.517699860 O3 O -0.237453420 0.405908100 0.485817360 #END data_TH1_02630 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 3/4-y,1/4+x,1/4+z 3 -x,1/2-y,+z 4 1/4+y,1/4-x,1/4+z 5 1/2+x,1/2+y,1/2+z 6 1/4-y,3/4+x,3/4+z 7 1/2-x,-y,1/2+z 8 3/4+y,3/4-x,3/4+z 9 -x,-y,-z 10 1/4+y,3/4-x,3/4-z 11 +x,1/2+y,-z 12 3/4-y,3/4+x,3/4-z 13 1/2-x,1/2-y,1/2-z 14 3/4+y,1/4-x,1/4-z 15 1/2+x,+y,1/2-z 16 1/4-y,1/4+x,1/4-z _cell_length_a 30.4291 _cell_length_b 30.4291 _cell_length_c 11.3786 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.437774090 0.363863690 0.403625730 C2 C 0.516209450 0.531013520 0.277246560 C3 C 0.402775190 0.316326290 0.058934940 C4 C 0.503144220 0.418079870 0.418657280 C5 C 0.521114190 0.459004710 0.385971360 C6 C 0.426429830 0.232372150 -0.015945990 C7 C 0.403301870 0.372075380 0.210037100 C8 C 0.389597990 0.302103280 -0.061025940 C9 C 0.497596780 0.487771120 0.312298140 C10 C 0.426661730 0.288225520 0.133588920 C11 C 0.580540920 0.510979570 0.395740940 C12 C 0.455802200 0.475136910 0.271538250 C13 C 0.393585070 0.377495940 0.455885420 C14 C 0.438978360 0.302053950 0.247180730 C15 C 0.393637390 0.416434920 0.267345880 C16 C 0.438212470 0.435206390 0.303344890 C17 C 0.335452150 0.380147450 0.598439020 C18 C 0.462173180 0.406626080 0.377387320 C19 C 0.377009440 0.364507780 0.563007140 C20 C 0.427283580 0.343531080 0.284129220 C21 C 0.267358080 0.425311800 0.562013750 C22 C 0.391307240 0.358522040 0.099199800 C23 C 0.329031810 0.421293440 0.416616460 C24 C 0.369585360 0.406060090 0.381887840 C25 C 0.311215730 0.408606990 0.525585900 C26 C 0.277627890 0.382325580 0.742400610 C27 C 0.403465530 0.257749550 -0.092050880 C28 C 0.559671510 0.540141530 0.325224760 C29 C 0.252649580 0.409739830 0.676580160 N1 N 0.437901640 0.246719810 0.093718600 N2 N 0.562241240 0.471523130 0.425923430 N3 N 0.317833540 0.367715340 0.705622740 H1 H 0.456276980 0.341825270 0.460749290 H2 H 0.454993060 0.226667030 0.147283500 H3 H 0.521564000 0.396117560 0.475552000 H4 H 0.579011500 0.450887550 0.478624290 H5 H 0.438540500 0.498014480 0.214952780 H6 H 0.457408860 0.280113290 0.304110480 H7 H 0.375164160 0.438438650 0.210301040 H8 H 0.395446890 0.342553150 0.619882120 H9 H 0.372914320 0.379363370 0.039616770 H10 H 0.309555990 0.443230080 0.362563240 H11 H 0.335232220 0.347348820 0.757610450 H12 H 0.220967540 0.420720020 0.708111440 H13 H 0.575021510 0.571096640 0.302931010 H14 H 0.394886030 0.245456120 -0.178235180 H15 H 0.612829800 0.517186050 0.432218320 H16 H 0.437013750 0.199347870 -0.037428190 H17 H 0.267252060 0.370413100 0.827708240 O1 O 0.368776950 0.326124110 -0.127439900 O2 O 0.245712810 0.450136780 0.499727750 O3 O 0.496226990 0.556545370 0.213059030 #END data_TH1_02631 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,+y,1/2-z 4 1/2-x,1/2-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,-y,1/2+z 8 1/2+x,1/2+y,1/2-z _cell_length_a 17.5722 _cell_length_b 20.9605 _cell_length_c 20.36 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.626793530 0.932592760 0.703189570 C2 C 0.421253860 0.915481130 0.481024410 C3 C 0.841811420 0.935737480 0.600999780 C4 C 0.508455240 0.975119650 0.641278540 C5 C 0.459732620 0.969444580 0.586564810 C6 C 0.951065680 1.028725760 0.627246470 C7 C 0.717895300 0.890599000 0.622824060 C8 C 0.914679690 0.933907720 0.563912100 C9 C 0.472254880 0.921929450 0.538926790 C10 C 0.827854730 0.983200330 0.648395130 C11 C 0.350516480 1.006314540 0.526347710 C12 C 0.534199090 0.880037570 0.546607030 C13 C 0.623911060 0.865297500 0.731892240 C14 C 0.758554900 0.984471020 0.683279410 C15 C 0.651182930 0.844363960 0.615828730 C16 C 0.581813250 0.885507130 0.599974400 C17 C 0.609474710 0.785015980 0.815109740 C18 C 0.568597450 0.933431430 0.647460240 C19 C 0.610183160 0.849821370 0.796547300 C20 C 0.704602450 0.938521880 0.670294890 C21 C 0.621971780 0.668287580 0.787352570 C22 C 0.785567540 0.889431830 0.588826170 C23 C 0.636440920 0.754108900 0.702659800 C24 C 0.637157760 0.817334170 0.684454180 C25 C 0.622579680 0.736787800 0.768356800 C26 C 0.594815640 0.705410590 0.899227810 C27 C 0.968072140 0.984437410 0.581081900 C28 C 0.359365460 0.961723740 0.478810420 C29 C 0.606983990 0.656740270 0.856747640 N1 N 0.883311250 1.028707700 0.660266810 N2 N 0.398737820 1.010611270 0.578866960 N3 N 0.595857380 0.767826530 0.879727460 H1 H 0.616571470 0.969579840 0.739809180 H2 H 0.873204530 1.062624130 0.694201460 H3 H 0.498295130 1.011956050 0.677764750 H4 H 0.389887530 1.044576230 0.613010930 H5 H 0.542299040 0.843985530 0.509080140 H6 H 0.748347890 1.021303990 0.719759600 H7 H 0.661392810 0.807436180 0.579261550 H8 H 0.600008390 0.886675180 0.833011820 H9 H 0.798055950 0.853537040 0.552043580 H10 H 0.646327790 0.715857890 0.667858150 H11 H 0.586495450 0.802413930 0.913098810 H12 H 0.605800610 0.607844880 0.873688450 H13 H 0.320251770 0.959548930 0.437855940 H14 H 1.022181180 0.985732540 0.555799730 H15 H 0.304888310 1.041052060 0.525544610 H16 H 0.990000460 1.066612900 0.640657150 H17 H 0.583593060 0.697765030 0.950944490 O1 O 0.927916640 0.892927260 0.522386690 O2 O 0.633294370 0.625538010 0.747322830 O3 O 0.431234140 0.874382840 0.438947920 #END data_TH1_02632 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,+z 3 1/4-x,1/4+y,1/4+z 4 1/4+x,1/4-y,1/4+z 5 +x,1/2+y,1/2+z 6 -x,1/2-y,1/2+z 7 1/4-x,3/4+y,3/4+z 8 1/4+x,3/4-y,3/4+z 9 1/2+x,+y,1/2+z 10 1/2-x,-y,1/2+z 11 3/4-x,1/4+y,3/4+z 12 3/4+x,1/4-y,3/4+z 13 1/2+x,1/2+y,+z 14 1/2-x,1/2-y,+z 15 3/4-x,3/4+y,1/4+z 16 3/4+x,3/4-y,1/4+z _cell_length_a 25.3279 _cell_length_b 45.3684 _cell_length_c 10.2812 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.519800460 0.397578580 0.590017100 C2 C 0.408596500 0.336732710 0.176437770 C3 C 0.389000380 0.442122240 0.773275180 C4 C 0.499959270 0.349087610 0.466400160 C5 C 0.472225480 0.335079490 0.364816510 C6 C 0.372163860 0.438591780 1.040756280 C7 C 0.440848260 0.428854510 0.584993780 C8 C 0.343115990 0.458048250 0.829869980 C9 C 0.438048300 0.351264680 0.283875160 C10 C 0.423366530 0.425583810 0.852317490 C11 C 0.451846880 0.290931800 0.245472950 C12 C 0.431881030 0.381692380 0.305675290 C13 C 0.548055680 0.422384430 0.517555750 C14 C 0.466759670 0.410573150 0.797608390 C15 C 0.456863490 0.427992190 0.441792560 C16 C 0.458915460 0.395401060 0.404777170 C17 C 0.620929370 0.452813200 0.452011580 C18 C 0.493118050 0.378891240 0.485349940 C19 C 0.600986740 0.429072990 0.525632640 C20 C 0.475059410 0.412325100 0.665465040 C21 C 0.607906920 0.494537830 0.293328180 C22 C 0.398517290 0.443491810 0.638561350 C23 C 0.533418340 0.462080900 0.365210150 C24 C 0.513884330 0.438918940 0.437000080 C25 C 0.587327240 0.469454620 0.371412690 C26 C 0.694466070 0.483016790 0.387720560 C27 C 0.337644270 0.454866200 0.970286910 C28 C 0.418407870 0.305199660 0.164202060 C29 C 0.664315870 0.499890780 0.308387870 N1 N 0.413899040 0.424276140 0.984857010 N2 N 0.478205400 0.305137280 0.343147810 N3 N 0.673962620 0.460123020 0.457929130 H1 H 0.546181460 0.384828990 0.652155810 H2 H 0.438539940 0.412429850 1.041230720 H3 H 0.526239370 0.336396110 0.528320050 H4 H 0.502678130 0.293599220 0.401186300 H5 H 0.405279040 0.393527060 0.241686920 H6 H 0.493047540 0.397870860 0.859465250 H7 H 0.430519060 0.440721920 0.379754090 H8 H 0.627252850 0.416370240 0.587543620 H9 H 0.371338810 0.456408290 0.580380620 H10 H 0.508589190 0.475319740 0.302263380 H11 H 0.697934130 0.448185980 0.515665220 H12 H 0.681707400 0.517855320 0.254105790 H13 H 0.398128820 0.293340050 0.087835780 H14 H 0.305004250 0.465931550 1.017366740 H15 H 0.459636830 0.267519230 0.237872540 H16 H 0.368738920 0.435973680 1.145135510 H17 H 0.736429730 0.486658670 0.400149860 O1 O 0.312694140 0.472576880 0.762584340 O2 O 0.579245280 0.509318710 0.222514940 O3 O 0.378603500 0.350459040 0.104841650 #END data_TH1_02633 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 -x,-y,-z 4 +x,-y,1/2+z _cell_length_a 12.5931 _cell_length_b 10.8372 _cell_length_c 28.7496 _cell_angle_alpha 90.0 _cell_angle_beta 118.9621 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.834809870 0.096819310 0.951154760 C2 C 0.367116380 -0.051942550 0.925574070 C3 C 0.868881360 0.454538750 1.022888700 C4 C 0.703117230 -0.066745850 0.965251780 C5 C 0.587986140 -0.099595510 0.958298810 C6 C 1.077503840 0.521437610 1.115845570 C7 C 0.758537780 0.302842780 0.954760520 C8 C 0.874393760 0.579395230 1.045405160 C9 C 0.488952280 -0.018306620 0.933133300 C10 C 0.966439510 0.371414500 1.047707130 C11 C 0.460090020 -0.246967420 0.970013750 C12 C 0.506334990 0.096508970 0.914949360 C13 C 0.805395210 0.128175950 0.894352360 C14 C 0.960233250 0.253254230 1.026000650 C15 C 0.653239110 0.248733080 0.904517760 C16 C 0.618639070 0.128727960 0.921702980 C17 C 0.826369270 0.122223130 0.815691560 C18 C 0.717333250 0.046237370 0.947037590 C19 C 0.865065690 0.083948830 0.868365430 C20 C 0.857151440 0.220253660 0.980077880 C21 C 0.686644190 0.245384710 0.734437500 C22 C 0.764757860 0.418132990 0.976002070 C23 C 0.669103600 0.247963150 0.817575590 C24 C 0.706750080 0.210712680 0.868987470 C25 C 0.728261870 0.204374060 0.789975340 C26 C 0.849011680 0.114924100 0.737340630 C27 C 0.986984860 0.605700110 1.093979330 C28 C 0.361183510 -0.173142730 0.946168490 C29 C 0.755385980 0.193664380 0.710342350 N1 N 1.068787120 0.407501010 1.093845160 N2 N 0.570611250 -0.212510270 0.976163470 N3 N 0.884420420 0.079490500 0.788432120 H1 H 0.910924680 0.033139810 0.970707010 H2 H 1.138485840 0.347876140 1.111536590 H3 H 0.778958360 -0.130146420 0.984726640 H4 H 0.641600940 -0.270527780 0.994161550 H5 H 0.428292640 0.157006990 0.895747200 H6 H 1.036027020 0.189793900 1.045462520 H7 H 0.577241330 0.312319980 0.884998960 H8 H 0.940883780 0.020526650 0.887853640 H9 H 0.691230110 0.484247110 0.957859420 H10 H 0.593905050 0.311107960 0.796673440 H11 H 0.954599070 0.020716260 0.806910210 H12 H 0.729558060 0.219957720 0.669949490 H13 H 0.274970950 -0.203037890 0.941902400 H14 H 0.996617270 0.695085040 1.112342120 H15 H 0.457431280 -0.337292530 0.985549080 H16 H 1.161785170 0.539312210 1.151909700 H17 H 0.901128280 0.075566680 0.720102460 O1 O 0.790279280 0.653176160 1.024365600 O2 O 0.601316210 0.316986130 0.711334080 O3 O 0.279652170 0.017670810 0.903747160 #END data_TH1_02634 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,+y,1/2-z 4 1/2-x,1/2-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,-y,1/2+z 8 1/2+x,1/2+y,1/2-z _cell_length_a 11.3719 _cell_length_b 23.9188 _cell_length_c 22.5877 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.137826760 0.135613880 0.675287460 C2 C -0.058501760 0.075734380 0.446964720 C3 C 0.455845880 0.217913850 0.618334360 C4 C -0.039187650 0.135785350 0.603144180 C5 C -0.083746380 0.120521240 0.547178680 C6 C 0.516878960 0.323626550 0.660218980 C7 C 0.320244530 0.140193670 0.617572860 C8 C 0.566800450 0.243778550 0.596807510 C9 C -0.012476760 0.092049120 0.506113700 C10 C 0.382757890 0.245898620 0.658962240 C11 C -0.244185720 0.119113590 0.477831250 C12 C 0.104157790 0.078973220 0.521655220 C13 C 0.182156200 0.079591100 0.698878850 C14 C 0.277749140 0.220970970 0.679083770 C15 C 0.271370470 0.083015220 0.600179600 C16 C 0.147797700 0.093840010 0.576256260 C17 C 0.205539810 0.004600190 0.768577970 C18 C 0.075292570 0.122418080 0.617087610 C19 C 0.157343420 0.057028720 0.753557720 C20 C 0.247641150 0.168746820 0.658379000 C21 C 0.329254060 -0.079632430 0.743717260 C22 C 0.422704730 0.164586980 0.597984600 C23 C 0.301679610 -0.000179210 0.672828350 C24 C 0.254721640 0.050988290 0.658093710 C25 C 0.277932520 -0.024319020 0.728370840 C26 C 0.227782500 -0.070020870 0.839051220 C27 C 0.591032910 0.298997060 0.621211520 C28 C -0.180370600 0.091707860 0.436344450 C29 C 0.298005640 -0.099988590 0.802464390 N1 N 0.415601150 0.298374340 0.678908060 N2 N -0.198482600 0.133344600 0.531754210 N3 N 0.182333790 -0.019256830 0.823207510 H1 H 0.081847220 0.157665300 0.706771200 H2 H 0.363173380 0.318322120 0.707978360 H3 H -0.094916480 0.157752090 0.634516730 H4 H -0.249318980 0.153721680 0.561204570 H5 H 0.156756680 0.057040260 0.489060380 H6 H 0.221961750 0.242920260 0.710443700 H7 H 0.327267810 0.061001130 0.568741450 H8 H 0.101586610 0.079006250 0.784909190 H9 H 0.480868460 0.144142750 0.566728580 H10 H 0.357729700 -0.023493840 0.642873750 H11 H 0.130512990 0.001509550 0.851908550 H12 H 0.332615350 -0.140031240 0.816289430 H13 H -0.219040570 0.081032020 0.394084770 H14 H 0.670506940 0.320059700 0.607272270 H15 H -0.334827660 0.131314970 0.470746230 H16 H 0.533405280 0.364619950 0.678821300 H17 H 0.203612690 -0.084460940 0.882843070 O1 O 0.631687450 0.220060160 0.561379140 O2 O 0.392604130 -0.105494030 0.709279400 O3 O 0.002256140 0.050910200 0.410543890 #END data_TH1_02635 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,+y,1/2-z 4 1/2-x,1/2-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,-y,1/2+z 8 1/2+x,1/2+y,1/2-z _cell_length_a 19.0398 _cell_length_b 13.5913 _cell_length_c 22.9803 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.405877990 0.535416670 0.789241270 C2 C 0.463519960 0.866202210 0.941340400 C3 C 0.205162370 0.625123140 0.720189960 C4 C 0.491021580 0.672289210 0.823477380 C5 C 0.503075600 0.752370540 0.861182860 C6 C 0.179108320 0.626458100 0.600828700 C7 C 0.284834210 0.594413180 0.799939780 C8 C 0.134743460 0.656898690 0.699454090 C9 C 0.451402130 0.781869680 0.901356930 C10 C 0.257791570 0.596235570 0.680718560 C11 C 0.579264000 0.881233390 0.895221280 C12 C 0.387364330 0.730291490 0.903423090 C13 C 0.386466110 0.453815780 0.832034280 C14 C 0.324377650 0.566224260 0.700868470 C15 C 0.309509340 0.588477270 0.863096850 C16 C 0.375506650 0.652117260 0.866654500 C17 C 0.391066480 0.293748260 0.876113050 C18 C 0.427841380 0.623244540 0.826516060 C19 C 0.414927110 0.360710610 0.833623170 C20 C 0.337220190 0.565576830 0.759838560 C21 C 0.313381980 0.251491550 0.961344030 C22 C 0.219874820 0.623678560 0.780194200 C23 C 0.310886570 0.417141050 0.913618350 C24 C 0.334108020 0.482592410 0.872176360 C25 C 0.338957700 0.321471440 0.916342900 C26 C 0.396524240 0.132974570 0.919586130 C27 C 0.126233950 0.655098630 0.636433760 C28 C 0.531825180 0.913338840 0.934824280 C29 C 0.346603160 0.154931410 0.959515950 N1 N 0.243159140 0.597736800 0.621693420 N2 N 0.566037270 0.803283970 0.859240240 N3 N 0.418589290 0.199546620 0.878895920 H1 H 0.446274190 0.513176970 0.758279520 H2 H 0.280894090 0.577035630 0.593528330 H3 H 0.531244230 0.650114530 0.792629450 H4 H 0.602935150 0.782053190 0.830458480 H5 H 0.348660310 0.754828340 0.934826600 H6 H 0.364631460 0.544065900 0.670044290 H7 H 0.269172240 0.610688730 0.894008640 H8 H 0.455160680 0.338579510 0.802774070 H9 H 0.178246290 0.646340090 0.809449500 H10 H 0.270845990 0.436209000 0.945199160 H11 H 0.455869400 0.179866810 0.850066710 H12 H 0.330256430 0.100646960 0.991152120 H13 H 0.543851270 0.975233180 0.962676570 H14 H 0.076143770 0.677425440 0.618591840 H15 H 0.630269130 0.915303560 0.889756890 H16 H 0.173767320 0.624641160 0.553913960 H17 H 0.421792940 0.061653350 0.917555850 O1 O 0.088170560 0.682376870 0.733175360 O2 O 0.267975430 0.274251710 0.996792900 O3 O 0.419117300 0.893069630 0.976656380 #END data_TH1_02636 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 53.6179 _cell_length_b 21.5064 _cell_length_c 10.6979 _cell_angle_alpha 90.0 _cell_angle_beta 147.7151 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.294837200 0.576210500 0.918207810 C2 C 0.105091120 0.561912030 -0.072959330 C3 C 0.295694500 0.765355900 1.056046460 C4 C 0.215354480 0.518865910 0.574719830 C5 C 0.169449660 0.516999580 0.332718150 C6 C 0.325910010 0.794539840 1.424721740 C7 C 0.281076970 0.688082120 0.835007790 C8 C 0.295053800 0.831566060 1.093351640 C9 C 0.153425240 0.563394430 0.182535620 C10 C 0.311165430 0.718177630 1.202835210 C11 C 0.094693620 0.466347010 0.005176710 C12 C 0.183881080 0.611813880 0.277216220 C13 C 0.323731820 0.579863910 0.920830670 C14 C 0.311630390 0.655546340 1.165860800 C15 C 0.266069980 0.662534050 0.644377550 C16 C 0.228694930 0.613712070 0.513366760 C17 C 0.384329610 0.552300310 1.032677340 C18 C 0.244349890 0.566826560 0.662254040 C19 C 0.361338650 0.542846440 1.050249370 C20 C 0.296700750 0.641155090 0.983708940 C21 C 0.393106450 0.609233960 0.865251790 C22 C 0.280649380 0.749186410 0.871365300 C23 C 0.330602020 0.635914960 0.755149650 C24 C 0.308121760 0.626756680 0.772088450 C25 C 0.369137920 0.598833320 0.885211930 C26 C 0.445275780 0.523934900 1.147165650 C27 C 0.311472960 0.842107370 1.290123710 C28 C 0.077114200 0.509457090 -0.148707340 C29 C 0.432452590 0.567829520 1.008782660 N1 N 0.325949150 0.734232240 1.384432320 N2 N 0.139395060 0.469415720 0.239047410 N3 N 0.422265650 0.515883880 1.160479350 H1 H 0.306895480 0.540025530 1.032997360 H2 H 0.337005430 0.700399680 1.489250410 H3 H 0.227378990 0.482833380 0.689121590 H4 H 0.150933720 0.436270180 0.346832360 H5 H 0.170486880 0.646816100 0.156977050 H6 H 0.323638280 0.619487740 1.280154980 H7 H 0.254028500 0.698666920 0.529763420 H8 H 0.373342650 0.506810310 1.164583790 H9 H 0.268950170 0.786585300 0.761511240 H10 H 0.319770470 0.671338940 0.643259780 H11 H 0.433076480 0.482615830 1.265886790 H12 H 0.451368200 0.573055720 1.002060390 H13 H 0.041596720 0.505742240 -0.332738400 H14 H 0.311854590 0.889335260 1.326464430 H15 H 0.074443680 0.427060840 -0.047829260 H16 H 0.338222400 0.801464920 1.571611540 H17 H 0.474404110 0.492757870 1.254999640 O1 O 0.281680260 0.873369640 0.967250090 O2 O 0.380400700 0.649575540 0.737717000 O3 O 0.090460690 0.601936750 -0.206765490 #END data_TH1_02637 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 +z,+x,+y 3 +y,+z,+x 4 -x,-y,-z 5 -z,-x,-y 6 -y,-z,-x _cell_length_a 26.3265 _cell_length_b 26.3265 _cell_length_c 26.3265 _cell_angle_alpha 118.1741 _cell_angle_beta 118.1741 _cell_angle_gamma 118.1741 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.122803060 0.040110830 0.605778730 C2 C 0.374300830 0.124338240 0.611608580 C3 C 0.452477870 0.426032870 1.003046230 C4 C 0.134628860 0.014640070 0.506349860 C5 C 0.198373470 0.036906650 0.510920680 C6 C 0.452972470 0.546114400 1.069384590 C7 C 0.341680250 0.239672400 0.838356440 C8 C 0.569458270 0.559198420 1.141947140 C9 C 0.306303340 0.100327350 0.605839060 C10 C 0.343983250 0.361350970 0.906587560 C11 C 0.215469180 0.016874780 0.423920440 C12 C 0.349934560 0.141368470 0.696397720 C13 C 0.092172330 -0.030824140 0.599639640 C14 C 0.233564210 0.235076550 0.775167900 C15 C 0.322086510 0.157561510 0.782198540 C16 C 0.287843480 0.119723950 0.692087090 C17 C -0.038162770 -0.197865440 0.520086380 C18 C 0.179560850 0.055915050 0.596261350 C19 C -0.026071310 -0.144864020 0.512572510 C20 C 0.233370310 0.175799120 0.742449640 C21 C 0.057269160 -0.190321190 0.623908080 C22 C 0.449364170 0.362914000 0.966575470 C23 C 0.188422410 -0.018939830 0.702651040 C24 C 0.200405370 0.032935040 0.695466980 C25 C 0.068852660 -0.135350370 0.615043300 C26 C -0.170456290 -0.366177860 0.438861100 C27 C 0.560417760 0.613662530 1.166833170 C28 C 0.319691590 0.077237960 0.512603100 C29 C -0.071464130 -0.311002460 0.527753600 N1 N 0.347333140 0.423715600 0.942774010 N2 N 0.155675740 -0.003344170 0.421949360 N3 N -0.155707190 -0.312406010 0.434010580 H1 H 0.039267930 -0.009118750 0.531827800 H2 H 0.269593540 0.377251550 0.873594690 H3 H 0.051420580 -0.034389120 0.432707710 H4 H 0.078435590 -0.048697790 0.354121750 H5 H 0.433269180 0.189918330 0.768244220 H6 H 0.150334660 0.186002710 0.701473930 H7 H 0.405501700 0.206725840 0.856043790 H8 H -0.109257420 -0.193871450 0.438928980 H9 H 0.534424170 0.415318640 1.043133450 H10 H 0.268937380 0.026812130 0.774608510 H11 H -0.232151180 -0.356972360 0.366145450 H12 H -0.086201640 -0.355920340 0.529106810 H13 H 0.364875230 0.091796020 0.511637300 H14 H 0.642454390 0.710356290 1.266054700 H15 H 0.173541490 -0.018785240 0.349642190 H16 H 0.444478350 0.584964820 1.085989120 H17 H -0.266743470 -0.455795010 0.366682920 O1 O 0.665028790 0.617225240 1.227478530 O2 O 0.149439920 -0.137258170 0.706025690 O3 O 0.468589110 0.179502160 0.693642600 #END data_TH1_02638 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 8.8193 _cell_length_b 23.7235 _cell_length_c 26.65 _cell_angle_alpha 90.0 _cell_angle_beta 36.9687 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.030562460 0.317882910 0.168678300 C2 C -0.882766500 0.382371350 0.305179450 C3 C 0.575633400 0.415023940 -0.058847360 C4 C -0.427849240 0.355320070 0.293151920 C5 C -0.646448250 0.370602730 0.324088730 C6 C 0.924443220 0.484195630 -0.102802650 C7 C 0.227431890 0.349652980 0.038305220 C8 C 0.758103600 0.447306050 -0.138219970 C9 C -0.653303590 0.366382150 0.273238610 C10 C 0.577716160 0.419057500 -0.006707870 C11 C -1.072686090 0.405182360 0.436865040 C12 C -0.438609900 0.346665460 0.190887980 C13 C 0.075479440 0.257776160 0.138280400 C14 C 0.403830410 0.388247000 0.068412960 C15 C 0.022747820 0.309695700 0.073415470 C16 C -0.225089110 0.331732810 0.160586860 C17 C 0.155325200 0.158408080 0.123689500 C18 C -0.220703120 0.336168970 0.212308650 C19 C 0.116847700 0.211157790 0.157007680 C20 C 0.231558700 0.354081050 0.090096640 C21 C 0.191921240 0.097963010 0.036566390 C22 C 0.397296660 0.379753700 -0.034992610 C23 C 0.108837560 0.201776800 0.054057410 C24 C 0.071259880 0.253295240 0.086516850 C25 C 0.151583240 0.153367070 0.072061330 C26 C 0.235404970 0.058975340 0.109915500 C27 C 0.932556100 0.482216840 -0.155714630 C28 C -1.091704200 0.402132750 0.391284240 C29 C 0.234146380 0.051232490 0.059895470 N1 N 0.753434470 0.453803100 -0.030347050 N2 N -0.857996250 0.390032680 0.405097430 N3 N 0.197461070 0.110695470 0.141291940 H1 H 0.033841600 0.321317460 0.208611020 H2 H 0.754587780 0.456624870 0.007054280 H3 H -0.424500460 0.358736360 0.332906080 H4 H -0.852667300 0.393021760 0.441370250 H5 H -0.449905300 0.343910710 0.153335180 H6 H 0.407026020 0.391655040 0.108208700 H7 H 0.019479350 0.306270750 0.033541290 H8 H 0.120119030 0.214594060 0.196781240 H9 H 0.400605580 0.377568370 -0.076491250 H10 H 0.107106990 0.196492190 0.014113790 H11 H 0.200062840 0.114400150 0.178246840 H12 H 0.264783790 0.009777050 0.036046190 H13 H -1.264165310 0.414431820 0.418198430 H14 H 1.070122280 0.506770000 -0.212575600 H15 H -1.225877640 0.419746610 0.500915530 H16 H 1.052475640 0.509878380 -0.114744570 H17 H 0.266445430 0.024775250 0.127918390 O1 O 0.759268950 0.444368410 -0.184512980 O2 O 0.189434870 0.092701570 -0.008594500 O3 O -0.892437160 0.379009730 0.261814280 #END data_TH1_02639 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 10.7336 _cell_length_b 13.609 _cell_length_c 20.6017 _cell_angle_alpha 90.0 _cell_angle_beta 87.5829 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.535221150 0.317602510 0.247317750 C2 C 0.207133080 0.506609440 0.068812450 C3 C 0.773714670 0.562100580 0.290529570 C4 C 0.310958650 0.356771540 0.213427590 C5 C 0.234275590 0.403741520 0.168980430 C6 C 0.819765290 0.614267450 0.418146950 C7 C 0.671884510 0.455372340 0.215531320 C8 C 0.856926480 0.647215360 0.301834210 C9 C 0.287055560 0.456780850 0.116002090 C10 C 0.719043620 0.508655240 0.342830880 C11 C 0.028877150 0.443162890 0.134542520 C12 C 0.417704570 0.462370410 0.107928530 C13 C 0.618110010 0.253876560 0.202314040 C14 C 0.640297920 0.428059600 0.331542690 C15 C 0.635100380 0.415187550 0.149802320 C16 C 0.492692710 0.416577750 0.151261910 C17 C 0.720491600 0.106898560 0.163731080 C18 C 0.438493760 0.363543080 0.204255540 C19 C 0.641280380 0.155100150 0.209858810 C20 C 0.617581670 0.402319020 0.268488970 C21 C 0.858840350 0.108746130 0.061784220 C22 C 0.748721660 0.534011560 0.226641170 C23 C 0.749691940 0.259681650 0.104343700 C24 C 0.672410630 0.306848780 0.149318750 C25 C 0.775156810 0.158790120 0.110734420 C26 C 0.822145130 -0.041154070 0.125972730 C27 C 0.875247110 0.668708480 0.370078360 C28 C 0.073613020 0.495283390 0.082622390 C29 C 0.877645880 0.004401470 0.073939840 N1 N 0.743808950 0.536473590 0.405650180 N2 N 0.105674020 0.398389060 0.176808950 N3 N 0.745732350 0.007618210 0.169897480 H1 H 0.493351830 0.276699160 0.288197450 H2 H 0.704592530 0.498127060 0.443000100 H3 H 0.269292000 0.316023770 0.254154540 H4 H 0.068109750 0.360403450 0.214752860 H5 H 0.455430660 0.503766040 0.066662230 H6 H 0.598572090 0.387295390 0.372246870 H7 H 0.676905750 0.456035840 0.108987280 H8 H 0.599567110 0.114380320 0.250586030 H9 H 0.792237040 0.576645850 0.187444670 H10 H 0.793217360 0.297538380 0.063015500 H11 H 0.706518480 -0.029366940 0.207856260 H12 H 0.937633420 -0.036214180 0.040045920 H13 H 0.010433990 0.529865930 0.050059970 H14 H 0.934850650 0.729835080 0.381536130 H15 H -0.069991450 0.433932680 0.145578390 H16 H 0.832270300 0.629119770 0.469114440 H17 H 0.835003910 -0.118602070 0.135799270 O1 O 0.905452030 0.694756800 0.256884860 O2 O 0.907426990 0.152708650 0.015252210 O3 O 0.251364120 0.553229580 0.022326660 #END data_TH1_02640 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,-y,1/2-z 3 -x,1/2+y,1/2-z 4 1/2-x,1/2-y,+z 5 -x,-y,-z 6 1/2-x,+y,1/2+z 7 +x,1/2-y,1/2+z 8 1/2+x,1/2+y,-z _cell_length_a 45.9233 _cell_length_b 10.4864 _cell_length_c 15.7291 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.105565960 0.096554090 0.567742120 C2 C -0.006011440 -0.162363470 0.572890080 C3 C 0.145352690 -0.072779810 0.789053660 C4 C 0.066273340 -0.035059310 0.488671730 C5 C 0.039050920 -0.096988740 0.492434020 C6 C 0.200915430 -0.179305260 0.782199710 C7 C 0.105664360 0.034506780 0.718076760 C8 C 0.157720840 -0.129488820 0.867821540 C9 C 0.022723690 -0.097382330 0.568162780 C10 C 0.161203810 -0.072485940 0.712467650 C11 C 0.001636250 -0.219361310 0.423236630 C12 C 0.033943290 -0.035019730 0.640292250 C13 C 0.097794060 0.230782850 0.597901770 C14 C 0.149262950 -0.018428990 0.638160720 C15 C 0.075817870 0.097205280 0.708488340 C16 C 0.060508820 0.025467990 0.636738640 C17 C 0.096197450 0.459610700 0.594255300 C18 C 0.076683960 0.025156140 0.560290120 C19 C 0.105096200 0.343085180 0.557845180 C20 C 0.121813780 0.034184890 0.641582420 C21 C 0.070588700 0.583663050 0.709371670 C22 C 0.117354170 -0.018291480 0.790539700 C23 C 0.072962690 0.345030920 0.709813450 C24 C 0.081630630 0.231211800 0.674371640 C25 C 0.080092570 0.461370650 0.670379540 C26 C 0.094869650 0.688755860 0.589355060 C27 C 0.186839840 -0.182698230 0.857836850 C28 C -0.015146310 -0.223304160 0.493997770 C29 C 0.079353590 0.697126540 0.662372550 N1 N 0.188751630 -0.126182190 0.711200340 N2 N 0.027956930 -0.158465390 0.421559940 N3 N 0.103184650 0.574251780 0.555596470 H1 H 0.118036780 0.096275840 0.508742890 H2 H 0.200055040 -0.125865670 0.656332060 H3 H 0.078702680 -0.035316930 0.429917610 H4 H 0.039677180 -0.158069790 0.367442570 H5 H 0.020846810 -0.037063920 0.697612720 H6 H 0.161676820 -0.018684820 0.579378640 H7 H 0.063366870 0.097473930 0.767400110 H8 H 0.117519950 0.342774910 0.499081130 H9 H 0.105714170 -0.020024190 0.850483680 H10 H 0.060548080 0.349623350 0.768348900 H11 H 0.114709950 0.572767770 0.501131650 H12 H 0.073102530 0.789160910 0.687476280 H13 H -0.035872900 -0.272269800 0.493309180 H14 H 0.197047610 -0.225419890 0.912870170 H15 H -0.004787820 -0.264052350 0.364051700 H16 H 0.222551930 -0.218338830 0.773560660 H17 H 0.101576130 0.771974150 0.553565830 O1 O 0.144242030 -0.130706790 0.935207220 O2 O 0.056541330 0.587201240 0.775722990 O3 O -0.020571050 -0.163809260 0.638328860 #END data_TH1_02641 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,+z 3 1/4-x,1/4+y,1/4+z 4 1/4+x,1/4-y,1/4+z 5 +x,1/2+y,1/2+z 6 -x,1/2-y,1/2+z 7 1/4-x,3/4+y,3/4+z 8 1/4+x,3/4-y,3/4+z 9 1/2+x,+y,1/2+z 10 1/2-x,-y,1/2+z 11 3/4-x,1/4+y,3/4+z 12 3/4+x,1/4-y,3/4+z 13 1/2+x,1/2+y,+z 14 1/2-x,1/2-y,+z 15 3/4-x,3/4+y,1/4+z 16 3/4+x,3/4-y,1/4+z _cell_length_a 13.8816 _cell_length_b 22.4138 _cell_length_c 33.3613 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.564387200 0.657433450 0.424467970 C2 C 0.721369720 0.540551670 0.565132430 C3 C 0.403613090 0.798733520 0.481324320 C4 C 0.712158960 0.615183740 0.462419830 C5 C 0.747598200 0.586704050 0.497100260 C6 C 0.424350500 0.917280460 0.457584250 C7 C 0.447709190 0.695139050 0.473513830 C8 C 0.345881200 0.845136400 0.502247620 C9 C 0.684830320 0.570606760 0.528418970 C10 C 0.467474160 0.813946240 0.450189400 C11 C 0.881377650 0.546580500 0.534130300 C12 C 0.585969300 0.583335250 0.524676780 C13 C 0.485898540 0.614132120 0.410908460 C14 C 0.521851780 0.769574420 0.430552370 C15 C 0.446864690 0.628145710 0.481930190 C16 C 0.551252940 0.611130900 0.490851360 C17 C 0.397959990 0.551730110 0.365250050 C18 C 0.615061520 0.627056310 0.459618130 C19 C 0.474623430 0.591420100 0.372843650 C20 C 0.511578250 0.711017910 0.442291580 C21 C 0.252729720 0.493684370 0.388407690 C22 C 0.394691020 0.738506100 0.492644740 C23 C 0.347236870 0.559453100 0.434648160 C24 C 0.422016640 0.598198890 0.442114180 C25 C 0.333837230 0.535499760 0.396058010 C26 C 0.310936160 0.489511630 0.319011800 C27 C 0.361716810 0.905672700 0.487721330 C28 C 0.824954360 0.529938740 0.565308350 C29 C 0.246773190 0.472100410 0.347272100 N1 N 0.476103340 0.873254040 0.439115790 N2 N 0.844854820 0.574133450 0.500871950 N3 N 0.384588100 0.528091140 0.327302130 H1 H 0.613653040 0.669713160 0.400380910 H2 H 0.521839620 0.884038100 0.416829870 H3 H 0.761206970 0.627424480 0.438420860 H4 H 0.889636970 0.585694160 0.478426870 H5 H 0.539543220 0.570381510 0.549311440 H6 H 0.570933390 0.781785080 0.406558340 H7 H 0.397674890 0.615888770 0.505982350 H8 H 0.523704880 0.603663830 0.348857200 H9 H 0.344917130 0.728256850 0.516716180 H10 H 0.296640740 0.546083280 0.457710550 H11 H 0.430555360 0.539766180 0.305302970 H12 H 0.189264170 0.441516770 0.339775410 H13 H 0.856015200 0.508216810 0.591211990 H14 H 0.321822600 0.941488190 0.501737310 H15 H 0.958452030 0.539062710 0.533720080 H16 H 0.437063660 0.961956620 0.446392150 H17 H 0.307666120 0.473952830 0.288302500 O1 O 0.289837080 0.832774220 0.529468800 O2 O 0.196036790 0.479002220 0.414865300 O3 O 0.667808620 0.526181710 0.592770900 #END data_TH1_02642 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,+y,1/2-z 4 1/2-x,1/2-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,-y,1/2+z 8 1/2+x,1/2+y,1/2-z _cell_length_a 13.7879 _cell_length_b 20.6945 _cell_length_c 18.2771 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.148015860 0.021914320 0.858992400 C2 C 0.323348410 0.276645810 0.860449350 C3 C 0.298435390 -0.063902180 1.041720350 C4 C 0.127632380 0.146325030 0.858657880 C5 C 0.172954080 0.207401780 0.859045510 C6 C 0.198240350 -0.125917420 1.154045770 C7 C 0.295490740 -0.005712590 0.927184230 C8 C 0.354988220 -0.092412870 1.103016700 C9 C 0.274740260 0.212502650 0.860037930 C10 C 0.196557410 -0.067928870 1.040024660 C11 C 0.159728980 0.323277520 0.858837320 C12 C 0.330875130 0.155713840 0.860647630 C13 C 0.195508800 -0.010217500 0.792820190 C14 C 0.143667730 -0.040727720 0.981621640 C15 C 0.336280520 0.030024240 0.860837330 C16 C 0.286766550 0.096062020 0.860273620 C17 C 0.202807090 -0.068260830 0.679183900 C18 C 0.184481790 0.091617300 0.859270330 C19 C 0.147914320 -0.040952330 0.736460530 C20 C 0.193201360 -0.010098150 0.926145320 C21 C 0.363360790 -0.092843390 0.619383050 C22 C 0.346992010 -0.032291960 0.984228940 C23 C 0.351256970 -0.032508690 0.737835030 C24 C 0.297800240 -0.005830260 0.793785290 C25 C 0.304708300 -0.064229050 0.679482190 C26 C 0.208434000 -0.126470000 0.565378810 C27 C 0.296199960 -0.123740120 1.158998520 C28 C 0.257165330 0.331558130 0.859782830 C29 C 0.306530910 -0.124292700 0.562348780 N1 N 0.148973550 -0.099064600 1.096681120 N2 N 0.117901100 0.263372380 0.858464840 N3 N 0.157198930 -0.099512240 0.621690100 H1 H 0.069096000 0.018514870 0.858222430 H2 H 0.076074260 -0.101889920 1.095355640 H3 H 0.049024500 0.142917230 0.857893270 H4 H 0.045082230 0.259608690 0.857759170 H5 H 0.409043610 0.161278950 0.861416070 H6 H 0.065056950 -0.044101950 0.980831710 H7 H 0.415080900 0.033418880 0.861612100 H8 H 0.069303570 -0.044333700 0.735712680 H9 H 0.425442590 -0.030014940 0.987145870 H10 H 0.429781550 -0.030231530 0.736459650 H11 H 0.084278830 -0.102340690 0.621588680 H12 H 0.344991490 -0.146085160 0.517060080 H13 H 0.288063160 0.379595430 0.860058970 H14 H 0.333076550 -0.145438830 1.205087510 H15 H 0.109425430 0.363479230 0.858321490 H16 H 0.153360400 -0.148971670 1.195090070 H17 H 0.164990710 -0.149612600 0.523526800 O1 O 0.443838670 -0.089392650 1.105499620 O2 O 0.452269230 -0.089853550 0.618660280 O3 O 0.411989570 0.282105140 0.861336320 #END data_TH1_02643 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,1/2+z 3 1/2-x,+y,1/2+z 4 1/2+x,-y,+z _cell_length_a 19.0785 _cell_length_b 10.7835 _cell_length_c 14.6091 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.641809950 0.212891600 0.817533100 C2 C 0.634690890 0.576535710 1.109861260 C3 C 0.863874510 0.138470430 0.808929420 C4 C 0.589260580 0.287479450 0.971441970 C5 C 0.589076970 0.377854500 1.041192100 C6 C 0.915693320 -0.103136320 0.813746290 C7 C 0.764829490 0.277980880 0.809540160 C8 C 0.941050960 0.119688850 0.805703570 C9 C 0.634419550 0.480636040 1.036718950 C10 C 0.817642240 0.037016480 0.814289530 C11 C 0.542830360 0.452882400 1.183966040 C12 C 0.680079790 0.492099240 0.961543090 C13 C 0.629767650 0.291884780 0.732166850 C14 C 0.744549510 0.055912980 0.817296870 C15 C 0.726140430 0.401985460 0.807648410 C16 C 0.680333260 0.403981410 0.893405740 C17 C 0.576200780 0.352580010 0.590326290 C18 C 0.634528960 0.301217700 0.898728460 C19 C 0.580510120 0.270313150 0.665133690 C20 C 0.718978500 0.175288060 0.814913610 C21 C 0.617441050 0.542644740 0.505544450 C22 C 0.836153770 0.259360440 0.806607090 C23 C 0.671285050 0.474842650 0.653690060 C24 C 0.675569000 0.394644230 0.726749640 C25 C 0.621495390 0.455259900 0.584106760 C26 C 0.521814480 0.411656220 0.448364830 C27 C 0.962983700 -0.009719900 0.808576000 C28 C 0.585057150 0.553850320 1.183828370 C29 C 0.563760530 0.512058390 0.438248940 N1 N 0.845077110 -0.081843910 0.816567190 N2 N 0.544212900 0.366806780 1.115267000 N3 N 0.527259860 0.333537250 0.521741400 H1 H 0.606461190 0.133621390 0.821679080 H2 H 0.811900080 -0.154301120 0.820401720 H3 H 0.554060640 0.208504050 0.975546390 H4 H 0.511816880 0.293185350 1.118330070 H5 H 0.714335810 0.572275470 0.960122970 H6 H 0.709319490 -0.023018050 0.821426960 H7 H 0.761439610 0.481130830 0.803512810 H8 H 0.545311090 0.191340620 0.669281040 H9 H 0.873130840 0.335477500 0.802469300 H10 H 0.705388500 0.554716190 0.646893200 H11 H 0.494903520 0.260006730 0.526330450 H12 H 0.558167090 0.572110480 0.379404400 H13 H 0.582727290 0.620301720 1.239197290 H14 H 1.018527860 -0.029573710 0.806458880 H15 H 0.505630100 0.434484430 1.238306360 H16 H 0.930992410 -0.199823140 0.815944930 H17 H 0.481651560 0.387455880 0.399097310 O1 O 0.982221380 0.206935260 0.801049060 O2 O 0.656477140 0.632676240 0.498866490 O3 O 0.673841380 0.666795080 1.107221360 #END data_TH1_02644 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,1/2+z 3 1/2-x,+y,1/2+z 4 1/2+x,-y,+z _cell_length_a 14.9246 _cell_length_b 10.8416 _cell_length_c 19.9469 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.365305350 0.828795760 0.352614200 C2 C 0.103644080 0.828824160 0.567564420 C3 C 0.606436890 0.767692510 0.467143780 C4 C 0.216231760 0.746497810 0.401773940 C5 C 0.154155890 0.749045790 0.455043170 C6 C 0.727947460 0.583161430 0.432443930 C7 C 0.467950380 0.875667380 0.445188020 C8 C 0.688189060 0.751853220 0.508879650 C9 C 0.168637080 0.825356290 0.511090800 C10 C 0.590256100 0.691602870 0.411268270 C11 C 0.016493830 0.676808400 0.503882950 C12 C 0.246079760 0.899288270 0.513307380 C13 C 0.371451670 0.965188850 0.333944280 C14 C 0.512514070 0.707458760 0.372038950 C15 C 0.393638450 0.970638400 0.455646070 C16 C 0.306740530 0.896916920 0.461364240 C17 C 0.370886240 1.142386450 0.261711450 C18 C 0.291391430 0.819875210 0.405367720 C19 C 0.363469600 1.013728330 0.270428300 C20 C 0.452509650 0.798634340 0.389202540 C21 C 0.394150870 1.356026150 0.308434120 C22 C 0.543866130 0.860061220 0.483417010 C23 C 0.394061130 1.167863730 0.381298200 C24 C 0.386845630 1.042313760 0.389900430 C25 C 0.386209880 1.220217620 0.317010360 C26 C 0.370085230 1.318563310 0.188454240 C27 C 0.747514050 0.653128800 0.486759430 C28 C 0.026396060 0.748043460 0.559170720 C29 C 0.384790010 1.398498560 0.239464160 N1 N 0.651952270 0.600778380 0.395378550 N2 N 0.077894530 0.676369380 0.453009760 N3 N 0.363197950 1.194169830 0.198504330 H1 H 0.353430080 0.769331520 0.309425180 H2 H 0.640240150 0.546440560 0.355376100 H3 H 0.204430250 0.687277440 0.358746110 H4 H 0.067670530 0.621832070 0.412859360 H5 H 0.255285500 0.957001900 0.557146810 H6 H 0.500657350 0.648249390 0.329015080 H7 H 0.405498990 1.030005040 0.498772400 H8 H 0.351647000 0.954470850 0.227418810 H9 H 0.558272100 0.917104860 0.526728370 H10 H 0.405852810 1.230267110 0.422832320 H11 H 0.352235020 1.138305420 0.159007360 H12 H 0.389924520 1.496437380 0.229893400 H13 H -0.023368930 0.746338650 0.598575000 H14 H 0.808189270 0.636906950 0.515065700 H15 H -0.040437300 0.616243400 0.496759470 H16 H 0.771196910 0.509423340 0.415255760 H17 H 0.362952860 1.348391380 0.136902890 O1 O 0.703488150 0.817236150 0.557798090 O2 O 0.407533520 1.425430470 0.356011960 O3 O 0.115084290 0.894706780 0.616873640 #END data_TH1_02645 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,-z _cell_length_a 25.5523 _cell_length_b 9.6775 _cell_length_c 16.0435 _cell_angle_alpha 90.0 _cell_angle_beta 134.1088 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.492476770 1.108583080 0.330070240 C2 C 0.379852500 1.105496420 -0.132538060 C3 C 0.719704590 1.029234050 0.532131650 C4 C 0.417014830 1.228192960 0.130626330 C5 C 0.390649210 1.223708120 0.018890070 C6 C 0.829089460 1.195048660 0.720745260 C7 C 0.591634200 0.977238770 0.374931240 C8 C 0.796896250 0.995815410 0.597903180 C9 C 0.407351390 1.111366430 -0.014936260 C10 C 0.701790900 1.141897050 0.563833390 C11 C 0.321513890 1.328572700 -0.168285440 C12 C 0.450828950 1.003263120 0.064396470 C13 C 0.465323260 0.970947750 0.334749870 C14 C 0.628405760 1.172622440 0.500853250 C15 C 0.524137390 0.899776160 0.269686890 C16 C 0.476612010 1.007468020 0.173488640 C17 C 0.406610340 0.817850630 0.366449580 C18 C 0.459432080 1.120882740 0.206357990 C19 C 0.427854820 0.952460230 0.366745800 C20 C 0.574390160 1.090673400 0.407685150 C21 C 0.401257790 0.561512700 0.333327610 C22 C 0.663289520 0.947401810 0.436504890 C23 C 0.461724400 0.726142890 0.301709060 C24 C 0.482506040 0.857447300 0.301952510 C25 C 0.423377090 0.703938790 0.333973210 C26 C 0.347544970 0.666400790 0.398756660 C27 C 0.850017070 1.088320200 0.694855370 C28 C 0.335548080 1.223661790 -0.206252750 C29 C 0.361937980 0.552510330 0.368488270 N1 N 0.757427250 1.222244790 0.657977720 N2 N 0.347865200 1.329957280 -0.059358350 N3 N 0.368873610 0.795681120 0.398170340 H1 H 0.479207460 1.196117330 0.355384240 H2 H 0.744484730 1.302806370 0.680509040 H3 H 0.403812390 1.315366320 0.155877340 H4 H 0.335985540 1.410242700 -0.034968150 H5 H 0.462714900 0.918271200 0.035714260 H6 H 0.615162670 1.259802960 0.526036020 H7 H 0.537391320 0.812379940 0.244413890 H8 H 0.414650430 1.039672070 0.391963220 H9 H 0.678880750 0.861421380 0.414323530 H10 H 0.473801930 0.636311390 0.277173100 H11 H 0.356934930 0.877338210 0.421378120 H12 H 0.344340800 0.451609790 0.369843920 H13 H 0.313910080 1.225574700 -0.292937690 H14 H 0.907164270 1.069488790 0.746180050 H15 H 0.288713350 1.417188060 -0.221795310 H16 H 0.867756840 1.264850640 0.792423100 H17 H 0.318407340 0.661748830 0.425108930 O1 O 0.813626550 0.898058970 0.571609410 O2 O 0.415381900 0.460853320 0.305324760 O3 O 0.393832430 1.008471340 -0.163655330 #END data_TH1_02646 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 14.1684 _cell_length_b 15.7092 _cell_length_c 16.8248 _cell_angle_alpha 90.0 _cell_angle_beta 62.1204 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.301735280 0.745568790 0.054079020 C2 C 0.478132300 0.435908860 -0.149473680 C3 C 0.143912420 0.847102490 -0.091019370 C4 C 0.327001020 0.582150410 0.051893260 C5 C 0.371173550 0.508279760 0.000076580 C6 C -0.068786900 0.899093210 -0.002191270 C7 C 0.297685410 0.788392200 -0.084471470 C8 C 0.094625040 0.881513120 -0.145321400 C9 C 0.431154570 0.513371240 -0.094128940 C10 C 0.085044480 0.840713690 0.003173460 C11 C 0.397957840 0.356727310 -0.007247360 C12 C 0.446523380 0.593346900 -0.136079910 C13 C 0.399960750 0.802511950 0.023846000 C14 C 0.132598650 0.807996050 0.053996050 C15 C 0.412273500 0.756699950 -0.119943010 C16 C 0.403467180 0.665511590 -0.085615330 C17 C 0.524260520 0.895367070 0.040427080 C18 C 0.343401130 0.659514090 0.008937950 C19 C 0.431009730 0.845127280 0.079306180 C20 C 0.237677190 0.782322840 0.010080350 C21 C 0.683306810 0.954745750 -0.095389440 C22 C 0.251141220 0.820344540 -0.133965180 C23 C 0.551053810 0.857650500 -0.108526570 C24 C 0.460059790 0.808590310 -0.070699200 C25 C 0.584830680 0.901959160 -0.053621680 C26 C 0.647735210 0.988267470 0.058586970 C27 C -0.016695550 0.906937940 -0.092871900 C28 C 0.456386350 0.357202240 -0.097997150 C29 C 0.709544820 0.997311670 -0.031269870 N1 N -0.020465610 0.867094200 0.045247920 N2 N 0.356161850 0.429485150 0.041170570 N3 N 0.557690390 0.939050570 0.094289550 H1 H 0.255393990 0.740901890 0.127027960 H2 H -0.062436910 0.862466790 0.112652000 H3 H 0.280833660 0.577529840 0.124557230 H4 H 0.313211740 0.425990260 0.108584870 H5 H 0.493066810 0.595122350 -0.208704190 H6 H 0.086470120 0.803335390 0.126660040 H7 H 0.458537530 0.761358440 -0.192782280 H8 H 0.384828300 0.840469660 0.151966330 H9 H 0.294283210 0.826091950 -0.206551170 H10 H 0.599421420 0.864042680 -0.180669790 H11 H 0.514228110 0.934243300 0.161567600 H12 H 0.780321430 1.036719580 -0.057450400 H13 H 0.488379620 0.298554240 -0.134399000 H14 H -0.057141970 0.932492990 -0.128486750 H15 H 0.380986320 0.298894440 0.032137200 H16 H -0.151471830 0.917638430 0.037906280 H17 H 0.665948790 1.019384020 0.107244000 O1 O 0.144607640 0.887572600 -0.227506330 O2 O 0.737184720 0.961326590 -0.177241050 O3 O 0.530640720 0.439022280 -0.231686740 #END data_TH1_02647 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,1/2+z 3 1/2-x,1/2+y,1/2+z 4 1/2+x,1/2-y,+z _cell_length_a 12.5572 _cell_length_b 16.6285 _cell_length_c 21.0697 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.042644310 0.517016590 0.165567980 C2 C -0.153309140 0.463633640 0.411229900 C3 C -0.204465190 0.656350760 0.075360680 C4 C 0.055298380 0.522912140 0.288169320 C5 C 0.004956690 0.509128810 0.346990260 C6 C -0.159875670 0.802040610 0.015556470 C7 C -0.142730920 0.540549810 0.133974440 C8 C -0.293572910 0.701191420 0.045222060 C9 C -0.099409730 0.478419590 0.349480710 C10 C -0.099692330 0.686371280 0.073935470 C11 C 0.010829970 0.512930460 0.461037800 C12 C -0.153048100 0.461602120 0.292360460 C13 C 0.032656610 0.434846050 0.133694840 C14 C -0.015803420 0.643337550 0.102662580 C15 C -0.150310010 0.460227230 0.168874180 C16 C -0.104041750 0.475020010 0.234907930 C17 C 0.091195240 0.316877460 0.077975210 C18 C 0.000794000 0.505872920 0.233073800 C19 C 0.113888190 0.392297280 0.105408160 C20 C -0.037874940 0.571367830 0.132198940 C21 C -0.037724030 0.205961320 0.050650750 C22 C -0.224507070 0.582632010 0.105908680 C23 C -0.094160900 0.330330310 0.108676970 C24 C -0.072161230 0.403952220 0.135472880 C25 C -0.012837840 0.285426350 0.079422340 C26 C 0.151536390 0.199257900 0.022136050 C27 C -0.262322240 0.776560320 0.015222260 C28 C -0.089299270 0.483525850 0.466756390 C29 C 0.053313270 0.165603680 0.021898440 N1 N -0.080214550 0.758936010 0.043839650 N2 N 0.057533510 0.525639510 0.403280560 N3 N 0.171061460 0.272555030 0.049146930 H1 H 0.123528180 0.540825970 0.164182180 H2 H -0.005186240 0.780303080 0.042876190 H3 H 0.135862690 0.546629780 0.286767570 H4 H 0.132203550 0.547613700 0.401386450 H5 H -0.233310850 0.438023300 0.295890120 H6 H 0.064775460 0.667030260 0.101294190 H7 H -0.231074710 0.436459990 0.170258150 H8 H 0.194444490 0.416032850 0.104032220 H9 H -0.306012830 0.561156780 0.106177580 H10 H -0.173395900 0.304459910 0.108997960 H11 H 0.245442110 0.295175410 0.048165580 H12 H 0.040408880 0.107509580 0.000132860 H13 H -0.124050390 0.474135350 0.513136610 H14 H -0.323565380 0.812035590 -0.007556780 H15 H 0.059588640 0.528041900 0.501735000 H16 H -0.135150110 0.857853070 -0.006479190 H17 H 0.220114600 0.170185900 0.001016550 O1 O -0.385464250 0.676032920 0.045970030 O2 O -0.127920210 0.177519500 0.051407630 O3 O -0.244277240 0.436912490 0.414396710 #END data_TH1_02648 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 47.0882 _cell_length_b 11.5014 _cell_length_c 13.3578 _cell_angle_alpha 90.0 _cell_angle_beta 54.2487 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.141463660 0.438620990 0.676799440 C2 C 0.269824330 0.627591260 0.577261030 C3 C 0.066579140 0.672264200 0.964924130 C4 C 0.204392300 0.515573080 0.519059950 C5 C 0.235160860 0.561365990 0.498573590 C6 C 0.015970740 0.784847670 0.954316750 C7 C 0.115690780 0.540534710 0.873314860 C8 C 0.041595460 0.751611460 1.067532190 C9 C 0.237512290 0.579361300 0.597736430 C10 C 0.064891510 0.653912020 0.864335230 C11 C 0.293751490 0.633941000 0.357594480 C12 C 0.208683760 0.551004620 0.717941490 C13 C 0.136589690 0.326587150 0.746666320 C14 C 0.088713660 0.578462790 0.767551450 C15 C 0.145141980 0.471066170 0.861669810 C16 C 0.178632160 0.506307090 0.738110880 C17 C 0.126812840 0.122683880 0.793514150 C18 C 0.176614390 0.488653310 0.637712440 C19 C 0.130784490 0.217538390 0.719433890 C20 C 0.113709040 0.522865900 0.772839000 C21 C 0.124595690 0.039617010 0.972591170 C22 C 0.092417270 0.614201540 0.967696960 C23 C 0.134704220 0.251467620 0.919324510 C24 C 0.138584990 0.344148520 0.847126550 C25 C 0.128743490 0.138982830 0.893820800 C26 C 0.116982150 -0.081792480 0.838791110 C27 C 0.016165600 0.806299620 1.053613700 C28 C 0.297719960 0.653348160 0.448784450 C29 C 0.118550580 -0.072088150 0.936512250 N1 N 0.039436270 0.711176170 0.861860550 N2 N 0.263570410 0.589379490 0.380385330 N3 N 0.120940720 0.011889520 0.768645920 H1 H 0.139921240 0.425025270 0.599302990 H2 H 0.038276250 0.697914950 0.789798020 H3 H 0.202844570 0.502020470 0.441894280 H4 H 0.261829580 0.576438110 0.309569980 H5 H 0.211321090 0.565894600 0.792285700 H6 H 0.087187260 0.564894120 0.690340450 H7 H 0.146681210 0.484650330 0.939049830 H8 H 0.129247240 0.204027140 0.642239850 H9 H 0.093023390 0.630177890 1.046406710 H10 H 0.136048960 0.261127430 0.997186960 H11 H 0.119568520 0.000427690 0.696828700 H12 H 0.115312010 -0.147861620 0.990229270 H13 H 0.321927160 0.688704280 0.427788440 H14 H -0.002748750 0.865058040 1.125253100 H15 H 0.314179870 0.652515910 0.261629060 H16 H -0.002716210 0.824656710 0.942380190 H17 H 0.112514340 -0.164030680 0.810598970 O1 O 0.042646150 0.768780270 1.156014580 O2 O 0.126182620 0.052049040 1.060477080 O3 O 0.272382130 0.643950950 0.662504600 #END data_TH1_02649 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 +z,+x,+y 3 +y,+z,+x 4 -x,-y,-z 5 -z,-x,-y 6 -y,-z,-x _cell_length_a 19.7332 _cell_length_b 19.7332 _cell_length_c 19.7332 _cell_angle_alpha 115.3827 _cell_angle_beta 115.3827 _cell_angle_gamma 115.3827 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.490845120 0.800368590 0.364836250 C2 C 0.808363210 0.852087780 0.671478520 C3 C 0.211818760 0.435976190 0.069259280 C4 C 0.625940250 0.884500250 0.561143760 C5 C 0.702683010 0.895070650 0.633222810 C6 C -0.008565240 0.311137120 -0.042849740 C7 C 0.409889840 0.617375240 0.221550720 C8 C 0.119746300 0.310593990 -0.032118390 C9 C 0.727570360 0.841540930 0.596221420 C10 C 0.188932530 0.491078290 0.108306880 C11 C 0.829541390 0.970172740 0.813508430 C12 C 0.674736510 0.777138800 0.486057450 C13 C 0.541772310 0.840078880 0.332513630 C14 C 0.276898080 0.610023970 0.204522960 C15 C 0.535388400 0.700574160 0.294398840 C16 C 0.599809970 0.766724650 0.415589960 C17 C 0.611182520 0.946905300 0.304891770 C18 C 0.575567510 0.820921930 0.453801260 C19 C 0.563782770 0.919720580 0.338087170 C20 C 0.385754080 0.671654940 0.259872810 C21 C 0.685701840 0.921547850 0.231387020 C22 C 0.323926380 0.501275570 0.127624690 C23 C 0.612263110 0.812536360 0.261875350 C24 C 0.565996570 0.785893030 0.294234040 C25 C 0.635710880 0.893572660 0.266615480 C26 C 0.680270580 1.054756920 0.277838360 C27 C 0.007670920 0.252935040 -0.084785940 C28 C 0.857160660 0.920920260 0.783205660 C29 C 0.705856080 1.006643800 0.240262640 N1 N 0.078523760 0.426591070 0.050696320 N2 N 0.754786630 0.958370870 0.741669940 N3 N 0.634338360 1.026611250 0.309454440 H1 H 0.472168960 0.842197800 0.394361760 H2 H 0.062340790 0.466195110 0.078783390 H3 H 0.607310900 0.926148450 0.590518470 H4 H 0.736849220 0.996594240 0.767966370 H5 H 0.695679990 0.736983860 0.460118670 H6 H 0.258335200 0.651725600 0.233963510 H7 H 0.554029710 0.658800870 0.264915240 H8 H 0.545162760 0.961364420 0.367493630 H9 H 0.338749480 0.456312200 0.095424190 H10 H 0.632113510 0.772997770 0.232019610 H11 H 0.616718360 1.064666320 0.336868070 H12 H 0.742123890 1.030705160 0.215857730 H13 H 0.916603370 0.931847520 0.841970790 H14 H -0.062979430 0.161571210 -0.158957970 H15 H 0.864928840 1.021605300 0.896122400 H16 H -0.091187270 0.269778030 -0.080822660 H17 H 0.694639170 1.118107870 0.285008500 O1 O 0.137985170 0.260972630 -0.067468730 O2 O 0.707661850 0.875958680 0.197740770 O3 O 0.831144700 0.806036090 0.640774300 #END data_TH1_02650 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,-y,1/2-z 3 -x,1/2+y,1/2-z 4 1/2-x,1/2-y,+z 5 -x,-y,-z 6 1/2-x,+y,1/2+z 7 +x,1/2-y,1/2+z 8 1/2+x,1/2+y,-z _cell_length_a 40.404 _cell_length_b 10.9019 _cell_length_c 24.5134 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.065227590 0.171545210 0.153506990 C2 C 0.018902510 0.343216380 -0.056999250 C3 C 0.109127700 -0.172567660 0.105426310 C4 C 0.062417520 0.344296780 0.081129740 C5 C 0.050698910 0.382701940 0.029712660 C6 C 0.173320170 -0.235272760 0.136387090 C7 C 0.063970610 -0.027422710 0.106868300 C8 C 0.122677990 -0.292729140 0.087393630 C9 C 0.031400550 0.303727470 -0.002712340 C10 C 0.128124980 -0.091744140 0.137430070 C11 C 0.047022350 0.538743300 -0.039367910 C12 C 0.023928390 0.185602710 0.016883170 C13 C 0.033235340 0.132221260 0.181741980 C14 C 0.115023020 0.021963360 0.154306720 C15 C 0.029606620 0.023811050 0.094363800 C16 C 0.035345630 0.147961050 0.067055000 C17 C -0.007400500 0.122938900 0.253111050 C18 C 0.054700310 0.228177790 0.099212240 C19 C 0.022944660 0.167823330 0.232901550 C20 C 0.083309780 0.052893610 0.139001220 C21 C -0.058966360 -0.004968980 0.242432470 C22 C 0.076798600 -0.138367390 0.090435970 C23 C -0.015742680 0.008239750 0.169421190 C24 C 0.013868220 0.051950410 0.149631410 C25 C -0.026922750 0.042955550 0.221551550 C26 C -0.047771880 0.114943790 0.325113750 C27 C 0.156380030 -0.317135030 0.105600860 C28 C 0.028367600 0.467395430 -0.072543410 C29 C -0.067710420 0.037840890 0.296882340 N1 N 0.159932770 -0.125651200 0.152117090 N2 N 0.058018890 0.498885040 0.010315360 N3 N -0.018464730 0.156933590 0.304400290 H1 H 0.080161030 0.233472970 0.178298340 H2 H 0.173481650 -0.067679060 0.175018740 H3 H 0.077293950 0.405951070 0.105836070 H4 H 0.071832770 0.555238380 0.033583160 H5 H 0.009023210 0.127009630 -0.009056900 H6 H 0.129888790 0.083677550 0.179000960 H7 H 0.014697970 -0.038026170 0.069607810 H8 H 0.037826470 0.229502840 0.257586610 H9 H 0.062813260 -0.202618840 0.065786360 H10 H -0.031340290 -0.053452560 0.146145170 H11 H -0.004455950 0.214171820 0.326912070 H12 H -0.090751730 0.006216840 0.314390770 H13 H 0.020045010 0.501572100 -0.111626200 H14 H 0.167658330 -0.403111210 0.093809050 H15 H 0.054294100 0.631213390 -0.050213570 H16 H 0.198372970 -0.251793610 0.150294950 H17 H -0.053853030 0.147726430 0.365604440 O1 O 0.106509780 -0.364445140 0.059465320 O2 O -0.076337600 -0.074814110 0.215548440 O3 O 0.002051150 0.275699070 -0.085884120 #END data_TH1_02651 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 41.9548 _cell_length_b 8.0181 _cell_length_c 33.9972 _cell_angle_alpha 90.0 _cell_angle_beta 152.1201 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.267478650 0.554334020 0.134621740 C2 C -0.018056090 0.455389500 -0.139368220 C3 C 0.304419280 0.113081820 0.105520260 C4 C 0.144222900 0.669740640 0.002031700 C5 C 0.075258050 0.640942580 -0.063704480 C6 C 0.365689880 0.131557200 0.098507160 C7 C 0.262974410 0.252313070 0.118597290 C8 C 0.315607920 -0.044112560 0.095431650 C9 C 0.054524840 0.487190120 -0.070323700 C10 C 0.324180890 0.268285360 0.111454270 C11 C -0.040429070 0.739497360 -0.187295620 C12 C 0.103631470 0.362190310 -0.010339790 C13 C 0.302886940 0.514906970 0.212170550 C14 C 0.313333220 0.416557700 0.121022930 C15 C 0.230474670 0.269051810 0.123787870 C16 C 0.170963110 0.390073410 0.053858980 C17 C 0.377839300 0.559347240 0.348781200 C18 C 0.191106820 0.545042890 0.059786880 C19 C 0.349788590 0.614309830 0.282265700 C20 C 0.283064070 0.407359210 0.124485400 C21 C 0.387512040 0.346012250 0.413504730 C22 C 0.273604790 0.107725140 0.109263580 C23 C 0.310234790 0.306482280 0.271307580 C24 C 0.282806360 0.359920370 0.206329090 C25 C 0.358279150 0.405276630 0.343759440 C26 C 0.453238410 0.606384050 0.485688380 C27 C 0.347910200 -0.021588880 0.092429600 C28 C -0.063727380 0.594608300 -0.197258960 C29 C 0.436638480 0.459683480 0.484853300 N1 N 0.354491720 0.273163640 0.107747480 N2 N 0.026814560 0.763704980 -0.122838850 N3 N 0.425135740 0.656296420 0.420163040 H1 H 0.282989860 0.673920540 0.139160790 H2 H 0.368592210 0.384351510 0.112007420 H3 H 0.159694600 0.788837830 0.006574590 H4 H 0.041762980 0.873620330 -0.117983920 H5 H 0.086034060 0.245218300 -0.017187690 H6 H 0.328775040 0.535703090 0.125546570 H7 H 0.214985680 0.149641590 0.119251390 H8 H 0.365231340 0.733415240 0.286769360 H9 H 0.258981990 -0.013686950 0.104515900 H10 H 0.296246160 0.188535770 0.269378610 H11 H 0.439058460 0.766493490 0.423622440 H12 H 0.459768940 0.423683640 0.537685540 H13 H -0.117245960 0.579276150 -0.248917920 H14 H 0.357442820 -0.131287300 0.085151910 H15 H -0.073581160 0.844286300 -0.229650140 H16 H 0.389729420 0.150744390 0.096407050 H17 H 0.489617080 0.692427640 0.538122510 O1 O 0.298721670 -0.180638060 0.090122100 O2 O 0.371130000 0.212050280 0.410332890 O3 O -0.037148550 0.322159490 -0.146234250 #END data_TH1_02652 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,1/2+y,1/2-z 4 1/2-x,-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,1/2-y,1/2+z 8 1/2+x,+y,1/2-z _cell_length_a 23.0987 _cell_length_b 11.956 _cell_length_c 28.1712 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.323787850 0.341334250 0.375885010 C2 C 0.291771640 0.644819720 0.534320360 C3 C 0.510187790 0.319142490 0.374991550 C4 C 0.273776250 0.387075170 0.455845310 C5 C 0.267167560 0.463010560 0.493755190 C6 C 0.566657350 0.113113360 0.373816780 C7 C 0.420898910 0.424267380 0.375852830 C8 C 0.574559920 0.317775350 0.374701110 C9 C 0.298387690 0.564090780 0.494533580 C10 C 0.478146320 0.219012580 0.374678620 C11 C 0.222482230 0.511150010 0.568104550 C12 C 0.336397560 0.588484470 0.456893160 C13 C 0.310760310 0.415411850 0.333012120 C14 C 0.417116460 0.221301420 0.374951190 C15 C 0.381999730 0.527591010 0.376481090 C16 C 0.342904390 0.514469170 0.419864900 C17 C 0.265742830 0.468839510 0.259597590 C18 C 0.311290580 0.413255680 0.419516080 C19 C 0.272805890 0.391038840 0.296763840 C20 C 0.389241840 0.323104560 0.375530630 C21 C 0.289870020 0.652621380 0.220467730 C22 C 0.480462720 0.421871950 0.375584030 C23 C 0.335422390 0.592464760 0.297009350 C24 C 0.342373570 0.516627450 0.333311880 C25 C 0.296959220 0.569939320 0.259468950 C26 C 0.220150640 0.520667350 0.186069350 C27 C 0.600031530 0.206256210 0.374090770 C28 C 0.251182300 0.609698500 0.571019610 C29 C 0.248823010 0.619339990 0.183802170 N1 N 0.507519510 0.118043570 0.374097240 N2 N 0.229804300 0.439220490 0.530852220 N3 N 0.227926480 0.446895160 0.222604100 H1 H 0.299387610 0.263253920 0.375636340 H2 H 0.484505930 0.046500320 0.373873460 H3 H 0.249481430 0.309290460 0.455584440 H4 H 0.207511530 0.366843620 0.530223580 H5 H 0.359803530 0.666972160 0.458545980 H6 H 0.392793970 0.143548650 0.374703800 H7 H 0.406366460 0.605549290 0.376731510 H8 H 0.248510910 0.313253910 0.296525260 H9 H 0.506380720 0.497454640 0.375810720 H10 H 0.358812260 0.671021020 0.295869740 H11 H 0.205635030 0.374502570 0.222767980 H12 H 0.241733950 0.675940860 0.154423060 H13 H 0.244455770 0.664820260 0.600957340 H14 H 0.646726780 0.199595780 0.373860480 H15 H 0.192160770 0.483655250 0.595014340 H16 H 0.584796260 0.029574850 0.373363180 H17 H 0.189498390 0.494516390 0.159170340 O1 O 0.603272190 0.404164350 0.374979060 O2 O 0.316705640 0.741217810 0.219705670 O3 O 0.318619190 0.733365100 0.535655480 #END data_TH1_02653 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,+y,1/2-z 4 1/2-x,1/2-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,-y,1/2+z 8 1/2+x,1/2+y,1/2-z _cell_length_a 24.3423 _cell_length_b 16.7943 _cell_length_c 17.6612 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.191976480 0.618109850 0.043350440 C2 C 0.159860740 0.388514660 -0.197905600 C3 C 0.151154580 0.834372460 -0.075829910 C4 C 0.147783980 0.486928670 -0.003913750 C5 C 0.140962710 0.432471850 -0.063946270 C6 C 0.076010330 0.943249720 -0.016963330 C7 C 0.200468880 0.710216890 -0.063771900 C8 C 0.139049170 0.907696060 -0.119980680 C9 C 0.166749240 0.445527050 -0.134188050 C10 C 0.125427050 0.819807730 -0.005816050 C11 C 0.101323060 0.311351000 -0.111817560 C12 C 0.199517030 0.513817160 -0.143782910 C13 C 0.254485600 0.622300690 0.049909120 C14 C 0.137222820 0.750081130 0.035574860 C15 C 0.240078970 0.643619090 -0.085924390 C16 C 0.206219240 0.567033180 -0.085255660 C17 C 0.342319280 0.619499180 0.111755270 C18 C 0.180097590 0.553212930 -0.015001060 C19 C 0.284582760 0.613987350 0.115453960 C20 C 0.174348760 0.696315300 0.006468800 C21 C 0.429743520 0.639207780 0.037595240 C22 C 0.188907360 0.778305350 -0.104089960 C23 C 0.337004680 0.641517500 -0.023811620 C24 C 0.280649770 0.636159620 -0.020308900 C25 C 0.368884480 0.633281490 0.042194230 C26 C 0.429846000 0.616482140 0.174846350 C27 C 0.099296500 0.960847530 -0.084574310 C28 C 0.124950890 0.320365170 -0.180718630 C29 C 0.457927870 0.629640870 0.109833420 N1 N 0.088291280 0.875091370 0.021848840 N2 N 0.108730010 0.365224530 -0.054677360 N3 N 0.373799280 0.611426860 0.176619390 H1 H 0.171809990 0.607418180 0.097540710 H2 H 0.069931200 0.864549470 0.071957990 H3 H 0.127702620 0.476302890 0.050072200 H4 H 0.090315180 0.356004390 -0.004371090 H5 H 0.218802730 0.522158650 -0.198534740 H6 H 0.117145280 0.739406270 0.089554820 H7 H 0.260211270 0.654297550 -0.140034800 H8 H 0.264482380 0.603343360 0.169423230 H9 H 0.208015210 0.791265420 -0.158143420 H10 H 0.358691170 0.652090570 -0.076468310 H11 H 0.354704860 0.601568870 0.226331520 H12 H 0.502284140 0.633342710 0.110280320 H13 H 0.118298390 0.276691600 -0.224780410 H14 H 0.088724590 1.015264440 -0.113904470 H15 H 0.075273450 0.261120440 -0.097999940 H16 H 0.046403030 0.981997330 0.010215280 H17 H 0.450069580 0.609225200 0.229040050 O1 O 0.161041630 0.921463220 -0.181139300 O2 O 0.453672080 0.651223940 -0.022507080 O3 O 0.181986420 0.398854560 -0.259581520 #END data_TH1_02654 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 22.6427 _cell_length_b 10.9916 _cell_length_c 27.5702 _cell_angle_alpha 90.0 _cell_angle_beta 78.2378 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.480414430 1.093113950 0.441264650 C2 C 0.265968560 0.934820850 0.374518280 C3 C 0.420269620 1.445062960 0.500885890 C4 C 0.399099220 0.928147040 0.439895790 C5 C 0.346953810 0.892911270 0.422928370 C6 C 0.431348840 1.514451130 0.595870330 C7 C 0.435183030 1.294121960 0.435857760 C8 C 0.398585310 1.567793070 0.519041600 C9 C 0.320952650 0.970993620 0.392638460 C10 C 0.445883410 1.365140450 0.530756550 C11 C 0.269922520 0.744056380 0.419982020 C12 C 0.347727020 1.085012020 0.379465210 C13 C 0.523781640 1.124476360 0.392797140 C14 C 0.466304320 1.248975250 0.513157640 C15 C 0.433232460 1.239118330 0.385322990 C16 C 0.398620030 1.119556630 0.395992550 C17 C 0.616288940 1.120848670 0.332008250 C18 C 0.424281220 1.040277280 0.426387580 C19 C 0.582079870 1.082998670 0.378124600 C20 C 0.460821310 1.214743750 0.466231270 C21 C 0.626970130 1.240349330 0.252660220 C22 C 0.415278820 1.407468530 0.453095510 C23 C 0.531630970 1.240644200 0.317383810 C24 C 0.498176840 1.203803140 0.362382640 C25 C 0.591330870 1.199816750 0.301367820 C26 C 0.709352340 1.115930920 0.271638330 C27 C 0.406310670 1.595615840 0.569060770 C28 C 0.242689180 0.814756200 0.390784720 C29 C 0.688079140 1.191681700 0.240431780 N1 N 0.450733250 1.402389960 0.577771710 N2 N 0.320496520 0.780773580 0.435840940 N3 N 0.675053410 1.080829210 0.316151340 H1 H 0.500191180 1.031911590 0.464717040 H2 H 0.469075980 1.345056780 0.599081350 H3 H 0.418811750 0.867214140 0.463258010 H4 H 0.339175000 0.725051880 0.457519710 H5 H 0.326618490 1.143020550 0.356110290 H6 H 0.486006320 1.187982480 0.536504950 H7 H 0.413482570 1.300231750 0.361909330 H8 H 0.601766790 1.022043580 0.401495280 H9 H 0.395357770 1.471107890 0.431021240 H10 H 0.513734210 1.301372480 0.292945240 H11 H 0.692820920 1.024330100 0.338135330 H12 H 0.716334890 1.217793810 0.205462010 H13 H 0.202716710 0.783129800 0.378848280 H14 H 0.391407290 1.683578660 0.584420980 H15 H 0.253292850 0.654619530 0.432430680 H16 H 0.437456670 1.533494320 0.633081390 H17 H 0.754615750 1.078867840 0.263191170 O1 O 0.376108870 1.638775540 0.493567320 O2 O 0.606025970 1.309196180 0.225421130 O3 O 0.242612290 1.001624850 0.348092800 #END data_TH1_02655 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,+z 3 1/4-x,1/4+y,1/4+z 4 1/4+x,1/4-y,1/4+z 5 +x,1/2+y,1/2+z 6 -x,1/2-y,1/2+z 7 1/4-x,3/4+y,3/4+z 8 1/4+x,3/4-y,3/4+z 9 1/2+x,+y,1/2+z 10 1/2-x,-y,1/2+z 11 3/4-x,1/4+y,3/4+z 12 3/4+x,1/4-y,3/4+z 13 1/2+x,1/2+y,+z 14 1/2-x,1/2-y,+z 15 3/4-x,3/4+y,1/4+z 16 3/4+x,3/4-y,1/4+z _cell_length_a 41.5168 _cell_length_b 27.7972 _cell_length_c 10.8081 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.420618010 0.417228810 0.633701900 C2 C 0.282715780 0.412259410 0.549094510 C3 C 0.424625110 0.350795290 0.994081940 C4 C 0.372646990 0.395026020 0.491557320 C5 C 0.338982120 0.394443300 0.474396980 C6 C 0.466113390 0.274270720 1.042914950 C7 C 0.403608570 0.409354730 0.850060080 C8 C 0.424741660 0.329641400 1.120451050 C9 C 0.318255520 0.412679440 0.566159030 C10 C 0.444938220 0.332798030 0.900659220 C11 C 0.293248040 0.374810610 0.347515900 C12 C 0.331591670 0.431552770 0.675575440 C13 C 0.426817320 0.470290970 0.661749540 C14 C 0.444630690 0.353139200 0.781157150 C15 C 0.382832170 0.451149810 0.804738770 C16 C 0.364442600 0.432149160 0.692485800 C17 C 0.452211920 0.547553240 0.642652850 C18 C 0.384987820 0.413726060 0.599598300 C19 C 0.449572090 0.499047340 0.605862920 C20 C 0.424130860 0.390943040 0.757083800 C21 C 0.434485280 0.617474200 0.774628190 C22 C 0.403942380 0.389457810 0.966644060 C23 C 0.408905420 0.536097750 0.790456690 C24 C 0.406295650 0.488746490 0.754672040 C25 C 0.431924490 0.566381040 0.735069240 C26 C 0.477984450 0.624618500 0.622018640 C27 C 0.447209540 0.289861740 1.136848030 C28 C 0.271995320 0.391765420 0.432003230 C29 C 0.459238630 0.644959220 0.710235760 N1 N 0.465265340 0.294746200 0.927935910 N2 N 0.325787780 0.375882450 0.366829620 N3 N 0.474844700 0.577439520 0.588319720 H1 H 0.436457530 0.403007190 0.562006210 H2 H 0.479779780 0.281926190 0.860949510 H3 H 0.388432920 0.380862490 0.420168210 H4 H 0.340663280 0.362850570 0.301298140 H5 H 0.314989400 0.445309060 0.744425670 H6 H 0.460403760 0.338985110 0.709713650 H7 H 0.367016340 0.465346320 0.876329960 H8 H 0.465347160 0.484869430 0.534457320 H9 H 0.388605720 0.402485540 1.040575700 H10 H 0.393653650 0.551679380 0.861314900 H11 H 0.489336170 0.563891720 0.522213090 H12 H 0.462311410 0.682391580 0.734857050 H13 H 0.246385220 0.390410690 0.414004360 H14 H 0.448436580 0.272908770 1.226794870 H15 H 0.285738010 0.359467300 0.260025680 H16 H 0.482946590 0.244776120 1.053343430 H17 H 0.496493470 0.644461800 0.573187820 O1 O 0.407207310 0.344816200 1.203147370 O2 O 0.417026490 0.634561440 0.855061770 O3 O 0.264242650 0.427975960 0.628019830 #END data_TH1_02656 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 14.4805 _cell_length_b 24.2997 _cell_length_c 10.4384 _cell_angle_alpha 90.0 _cell_angle_beta 79.3141 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.094883890 0.220567100 0.443967560 C2 C -0.221556040 0.200484330 0.872381420 C3 C 0.095419030 0.057415800 0.280925010 C4 C -0.063476060 0.258536660 0.569241840 C5 C -0.139234290 0.252239710 0.674555820 C6 C 0.099372390 0.041019000 0.015660600 C7 C 0.093355970 0.119908290 0.461375830 C8 C 0.095504740 0.000028860 0.231434150 C9 C -0.142034180 0.207550700 0.760973570 C10 C 0.097294370 0.102686980 0.196370200 C11 C -0.286552360 0.284989200 0.795750250 C12 C -0.068062260 0.169116080 0.740884850 C13 C 0.179113980 0.219521170 0.513010600 C14 C 0.097208670 0.156929740 0.244363090 C15 C 0.091378610 0.137600110 0.602292840 C16 C 0.005932230 0.175194650 0.638148110 C17 C 0.324262390 0.250225120 0.568764670 C18 C 0.007886150 0.220262340 0.552086670 C19 C 0.251413290 0.257169580 0.497375400 C20 C 0.095257030 0.165006550 0.375414170 C21 C 0.399690760 0.197778740 0.730566480 C22 C 0.093446780 0.066995270 0.414359810 C23 C 0.248415280 0.167742580 0.668652250 C24 C 0.177257140 0.174453130 0.599051050 C25 C 0.323257880 0.205527190 0.654768080 C26 C 0.469656460 0.281707460 0.623161940 C27 C 0.097633860 -0.004287060 0.091653010 C28 C -0.293536950 0.242996430 0.882338050 C29 C 0.472929720 0.239667480 0.707400310 N1 N 0.099229730 0.093130700 0.065105350 N2 N -0.212141630 0.289990180 0.694553520 N3 N 0.398011440 0.287339960 0.555291870 H1 H 0.096350870 0.255345170 0.377594940 H2 H 0.100570980 0.125584380 0.004779610 H3 H -0.061988690 0.293171260 0.503104460 H4 H -0.209996150 0.321932920 0.632594970 H5 H -0.072305280 0.135174250 0.809115740 H6 H 0.098669230 0.191583950 0.178287350 H7 H 0.089909650 0.102872280 0.668559290 H8 H 0.252856520 0.291804560 0.431248680 H9 H 0.092036500 0.031272670 0.476893300 H10 H 0.249699650 0.133776080 0.735619850 H11 H 0.398588160 0.319292000 0.493698340 H12 H 0.530576330 0.236337810 0.759656590 H13 H -0.353303380 0.240176050 0.961389420 H14 H 0.097791770 -0.044975780 0.049615690 H15 H -0.339310620 0.316950540 0.801583840 H16 H 0.100967490 0.038628840 -0.088346740 H17 H 0.523408500 0.313208210 0.604692180 O1 O 0.093862680 -0.039985350 0.303595090 O2 O 0.400099960 0.159067830 0.806006590 O3 O -0.225298050 0.161792020 0.948770890 #END data_TH1_02657 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 +z,+x,+y 3 +y,+z,+x 4 -x,-y,-z 5 -z,-x,-y 6 -y,-z,-x _cell_length_a 23.6672 _cell_length_b 23.6672 _cell_length_c 23.6672 _cell_angle_alpha 115.9456 _cell_angle_beta 115.9456 _cell_angle_gamma 115.9456 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.443712390 0.015167960 0.802180270 C2 C 0.265798740 0.101508180 0.666712600 C3 C 0.630409400 0.103630440 0.782975080 C4 C 0.401477680 0.100636070 0.830348980 C5 C 0.357443810 0.120003810 0.794951380 C6 C 0.832359220 0.233073770 0.943117060 C7 C 0.472048230 0.012597670 0.713493290 C8 C 0.690285980 0.130920600 0.771092150 C9 C 0.312475960 0.081587340 0.704790750 C10 C 0.674144910 0.141964270 0.872833490 C11 C 0.315735440 0.197308190 0.816093730 C12 C 0.312021510 0.023441830 0.650260320 C13 C 0.357696860 -0.098910490 0.712590840 C14 C 0.616649650 0.115567900 0.883267700 C15 C 0.361089930 -0.056700050 0.635316800 C16 C 0.354966040 0.004465730 0.684695530 C17 C 0.243301550 -0.265443090 0.625074980 C18 C 0.399869670 0.043486810 0.775349190 C19 C 0.323927060 -0.161230910 0.714936180 C20 C 0.516887500 0.051617500 0.804132000 C21 C 0.112823910 -0.415115520 0.439026870 C22 C 0.528279250 0.038439780 0.703442800 C23 C 0.234082310 -0.239744090 0.534268230 C24 C 0.312768440 -0.138012900 0.621900900 C25 C 0.197895390 -0.305350260 0.534258480 C26 C 0.129497050 -0.431566830 0.538930590 C27 C 0.794939040 0.198886540 0.858806170 C28 C 0.271300280 0.162639280 0.730059490 C29 C 0.082542850 -0.474762060 0.449140070 N1 N 0.774669700 0.206105500 0.950972120 N2 N 0.357797510 0.177219700 0.848464920 N3 N 0.207536030 -0.330189290 0.624836720 H1 H 0.478351390 0.045298710 0.872131120 H2 H 0.805808970 0.233444520 1.015200070 H3 H 0.435991380 0.130636790 0.900023120 H4 H 0.390019700 0.204636950 0.912960340 H5 H 0.276824090 -0.005030000 0.581158160 H6 H 0.651120880 0.145562310 0.952930160 H7 H 0.326510300 -0.086778280 0.565475880 H8 H 0.358451130 -0.131193780 0.784626280 H9 H 0.496848680 0.010215750 0.635261940 H10 H 0.197525200 -0.272811660 0.463140840 H11 H 0.240138390 -0.301471030 0.689904440 H12 H 0.021013610 -0.555213130 0.382501570 H13 H 0.238688920 0.179831690 0.706455900 H14 H 0.842511270 0.221612070 0.854910930 H15 H 0.320531240 0.242807730 0.864110490 H16 H 0.909892730 0.283596950 1.009013370 H17 H 0.108056990 -0.474645650 0.547907290 O1 O 0.653534980 0.098309050 0.693358010 O2 O 0.072255400 -0.451364550 0.359087210 O3 O 0.226250910 0.068710360 0.588293610 #END data_TH1_02658 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,+y,1/2-z 4 1/2-x,1/2-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,-y,1/2+z 8 1/2+x,1/2+y,1/2-z _cell_length_a 21.8131 _cell_length_b 16.1949 _cell_length_c 18.9363 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.182186670 0.395906120 0.626528090 C2 C 0.158758390 0.644293460 0.845486340 C3 C 0.149704920 0.176287810 0.749891620 C4 C 0.133692730 0.532532400 0.670487090 C5 C 0.129218810 0.591610420 0.724938820 C6 C 0.064299300 0.058059090 0.707856990 C7 C 0.201086900 0.306002700 0.728450360 C8 C 0.140884360 0.102068290 0.794995170 C9 C 0.163100040 0.582392120 0.787702470 C10 C 0.115874100 0.187082660 0.687276210 C11 C 0.086035610 0.718004500 0.769322570 C12 C 0.201605750 0.513265630 0.795455130 C13 C 0.251277490 0.393415840 0.613510380 C14 C 0.124619690 0.257699930 0.644904390 C15 C 0.245289230 0.377427820 0.742022490 C16 C 0.206027830 0.455541620 0.742367510 C17 C 0.344467320 0.396363220 0.546041950 C18 C 0.171757450 0.465540060 0.679601280 C19 C 0.279929500 0.399889500 0.548948220 C20 C 0.166817520 0.316086100 0.665693800 C21 C 0.447260910 0.382582300 0.605703620 C22 C 0.192492030 0.237038130 0.769738370 C23 C 0.348578770 0.379952770 0.673302000 C24 C 0.285593330 0.383377020 0.676239290 C25 C 0.379180920 0.386385800 0.608112730 C26 C 0.437223760 0.399462790 0.477444710 C27 C 0.095310370 0.043921560 0.768632650 C28 C 0.117339630 0.712831580 0.830934910 C29 C 0.473289160 0.389963130 0.535098630 N1 N 0.073798430 0.127194070 0.667882530 N2 N 0.091352320 0.659691260 0.717467160 N3 N 0.374709090 0.402668280 0.481963890 H1 H 0.155732090 0.403650380 0.578114750 H2 H 0.049642270 0.135043910 0.623058040 H3 H 0.107348550 0.540221280 0.622256210 H4 H 0.067148800 0.666160680 0.672515490 H5 H 0.227072430 0.507952170 0.844401410 H6 H 0.098279160 0.265440070 0.596676790 H7 H 0.271699910 0.369692190 0.790365110 H8 H 0.253564980 0.407597380 0.500734310 H9 H 0.217807470 0.226901110 0.818229880 H10 H 0.376611900 0.372309660 0.720115110 H11 H 0.349779040 0.409803570 0.437616820 H12 H 0.522627600 0.387646150 0.529793620 H13 H 0.112150100 0.759972140 0.870948240 H14 H 0.086757180 -0.011382100 0.799096720 H15 H 0.055071930 0.768454660 0.757566230 H16 H 0.030281960 0.015581810 0.687440710 H17 H 0.455725740 0.405050630 0.424577640 O1 O 0.169923320 0.091540190 0.849784810 O2 O 0.478340680 0.373883630 0.659227610 O3 O 0.187910900 0.637344750 0.900612450 #END data_TH1_02659 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,1/2+z 3 1/2-x,1/2+y,1/2+z 4 1/2+x,1/2-y,+z _cell_length_a 22.1471 _cell_length_b 10.4873 _cell_length_c 13.3808 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.047239630 0.986107770 0.944970720 C2 C -0.186630290 0.740830590 0.912432450 C3 C 0.111240620 0.812978930 1.217553280 C4 C -0.029867850 0.858975250 0.838918380 C5 C -0.087089830 0.800383790 0.833910900 C6 C 0.224913490 0.699755610 1.228743180 C7 C 0.035878920 0.924714000 1.120825210 C8 C 0.130369690 0.755134320 1.313949620 C9 C -0.126179650 0.802285270 0.916834100 C10 C 0.149408580 0.811031720 1.133462940 C11 C -0.160908930 0.682302290 0.740054100 C12 C -0.107379280 0.863566060 1.005067530 C13 C 0.030820450 1.121339700 0.977554380 C14 C 0.130806890 0.866192710 1.042431490 C15 C -0.024161710 0.990951630 1.099294550 C16 C -0.051545850 0.920796850 1.010092050 C17 C 0.030796640 1.350235560 0.972733680 C18 C -0.012727460 0.918205600 0.926274510 C19 C 0.050219220 1.232535680 0.933229130 C20 C 0.074647370 0.922115640 1.036945180 C21 C -0.028613890 1.477812450 1.098511250 C22 C 0.054111270 0.870833650 1.209613280 C23 C -0.026886700 1.239009430 1.099852870 C24 C -0.007973720 1.124046650 1.061400940 C25 C -0.007834620 1.354264360 1.056196230 C26 C 0.031420970 1.579410780 0.966539580 C27 C 0.190434180 0.698386450 1.312337520 C28 C -0.200629270 0.680690290 0.817010270 C29 C -0.005686990 1.589962770 1.046572090 N1 N 0.205603290 0.754024110 1.141502960 N2 N -0.105709270 0.739978640 0.747189080 N3 N 0.049476730 1.463813180 0.929934240 H1 H 0.077171790 0.984071920 0.880280190 H2 H 0.232840430 0.752741400 1.081240150 H3 H -0.000038510 0.856966060 0.774500140 H4 H -0.077665140 0.738727710 0.687948540 H5 H -0.138512200 0.863349170 1.067578510 H6 H 0.160606320 0.864187070 0.977975210 H7 H -0.054046850 0.992975140 1.163889660 H8 H 0.080037070 1.230474500 0.868797370 H9 H 0.025798470 0.870763040 1.275695900 H10 H -0.056613070 1.245348660 1.164020350 H11 H 0.077118970 1.460705670 0.870220020 H12 H -0.019163060 1.682815230 1.073769180 H13 H -0.243966710 0.634251940 0.809042270 H14 H 0.206988800 0.654683430 1.380228910 H15 H -0.170512980 0.638159360 0.668616690 H16 H 0.269637440 0.658087430 1.226118460 H17 H 0.048903930 1.661626750 0.926999750 O1 O 0.097739610 0.755832070 1.388099910 O2 O -0.062280010 1.483328470 1.171255260 O3 O -0.221353020 0.741423090 0.983932270 #END data_TH1_02660 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 3/4-y,1/4+x,1/4+z 3 -x,1/2-y,+z 4 1/4+y,1/4-x,1/4+z 5 1/2+x,1/2+y,1/2+z 6 1/4-y,3/4+x,3/4+z 7 1/2-x,-y,1/2+z 8 3/4+y,3/4-x,3/4+z 9 -x,-y,-z 10 1/4+y,3/4-x,3/4-z 11 +x,1/2+y,-z 12 3/4-y,3/4+x,3/4-z 13 1/2-x,1/2-y,1/2-z 14 3/4+y,1/4-x,1/4-z 15 1/2+x,+y,1/2-z 16 1/4-y,1/4+x,1/4-z _cell_length_a 19.0585 _cell_length_b 19.0585 _cell_length_c 34.6856 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.266976770 0.437710950 0.475526370 C2 C 0.564674540 0.375873030 0.468809040 C3 C 0.223926230 0.377779240 0.593101140 C4 C 0.393312430 0.477836520 0.459078450 C5 C 0.465281920 0.460834190 0.457878430 C6 C 0.153351200 0.467369190 0.643415860 C7 C 0.271831660 0.355405870 0.529814330 C8 C 0.210863050 0.353672180 0.633238270 C9 C 0.488910610 0.394401480 0.469946530 C10 C 0.201327690 0.444277250 0.580555860 C11 C 0.583991130 0.494400990 0.443297220 C12 C 0.439661880 0.345018260 0.483268230 C13 C 0.234733490 0.377912620 0.452153560 C14 C 0.213989690 0.466591810 0.542427860 C15 C 0.309297250 0.314555660 0.497999710 C16 C 0.369399790 0.361521570 0.484461110 C17 C 0.163098240 0.324105890 0.403472740 C18 C 0.346366530 0.428423650 0.472255110 C19 C 0.188017050 0.384945320 0.422114650 C20 C 0.248855550 0.422312250 0.517583620 C21 C 0.159638620 0.192612560 0.395892310 C22 C 0.259424480 0.333713500 0.567037870 C23 C 0.233330090 0.251660350 0.446118310 C24 C 0.257703740 0.310981510 0.464347940 C25 C 0.185555220 0.257144510 0.415331430 C26 C 0.090972730 0.271323440 0.354527730 C27 C 0.173668780 0.404133260 0.657304920 C28 C 0.610160330 0.431533560 0.454469110 C29 C 0.110452080 0.205431190 0.364498290 N1 N 0.166408890 0.487527990 0.606270820 N2 N 0.513872080 0.509330370 0.444791230 N3 N 0.116074360 0.329339600 0.373169340 H1 H 0.249236760 0.489338330 0.466107290 H2 H 0.150284790 0.535086940 0.597232470 H3 H 0.375620020 0.529255910 0.449700170 H4 H 0.496848710 0.556833870 0.436172460 H5 H 0.459530650 0.294355050 0.492355790 H6 H 0.196329130 0.518012180 0.533033010 H7 H 0.327011410 0.263008420 0.507407440 H8 H 0.170353560 0.436377660 0.412741340 H9 H 0.276139680 0.282848300 0.577584190 H10 H 0.249594760 0.199366770 0.454557670 H11 H 0.100075580 0.377305040 0.364732230 H12 H 0.089656750 0.160577450 0.349190430 H13 H 0.665913200 0.421316590 0.452944520 H14 H 0.162564380 0.389714160 0.686839560 H15 H 0.616957910 0.536374920 0.432564310 H16 H 0.125673780 0.505532560 0.660858250 H17 H 0.054500370 0.281876510 0.331290090 O1 O 0.230166650 0.295894830 0.644728990 O2 O 0.178574360 0.133760070 0.405813190 O3 O 0.586317210 0.318244820 0.479216580 #END data_TH1_02661 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,+y,1/2-z 4 1/2-x,1/2-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,-y,1/2+z 8 1/2+x,1/2+y,1/2-z _cell_length_a 14.4849 _cell_length_b 26.9469 _cell_length_c 16.6794 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.860084140 0.394604390 0.812265080 C2 C 0.639933150 0.315002870 1.072662360 C3 C 0.930621490 0.537282360 0.912288110 C4 C 0.826096260 0.322891990 0.911344360 C5 C 0.771038780 0.304824280 0.974653860 C6 C 1.112674990 0.570719400 0.916312180 C7 C 0.820650520 0.473575210 0.876841120 C8 C 0.949902430 0.586869210 0.947644820 C9 C 0.698460520 0.333666140 1.005910510 C10 C 1.002299510 0.507650070 0.881397420 C11 C 0.735423780 0.239828660 1.068496600 C12 C 0.681488520 0.380903030 0.973092880 C13 C 0.787427350 0.407441190 0.749200660 C14 C 0.983217780 0.460689810 0.847996290 C15 C 0.726361330 0.448649160 0.868970920 C16 C 0.735155840 0.398598320 0.911303890 C17 C 0.715841630 0.408196580 0.619346590 C18 C 0.807822010 0.369255640 0.880462320 C19 C 0.788592930 0.393119130 0.669955580 C20 C 0.893269220 0.444189980 0.846022080 C21 C 0.565961060 0.453563290 0.596430130 C22 C 0.839403690 0.519400370 0.909415450 C23 C 0.643798790 0.451484280 0.730486260 C24 C 0.714748840 0.436805370 0.779967760 C25 C 0.643052500 0.437440100 0.649227570 C26 C 0.645360090 0.408478590 0.488798990 C27 C 1.047006150 0.601037200 0.947015330 C28 C 0.664632110 0.265651630 1.101270310 C29 C 0.573351860 0.436592040 0.513710800 N1 N 1.091998950 0.525346380 0.884310300 N2 N 0.787590550 0.258357500 1.007083850 N3 N 0.714926550 0.394436460 0.539351620 H1 H 0.916142850 0.371949880 0.788496860 H2 H 1.143179210 0.504081870 0.862171530 H3 H 0.881943600 0.300339130 0.887653460 H4 H 0.839561330 0.237785090 0.984629460 H5 H 0.625119660 0.402188710 0.998486690 H6 H 1.039034360 0.438111290 0.824314400 H7 H 0.670392030 0.471270880 0.892707810 H8 H 0.844445170 0.370556240 0.646298410 H9 H 0.785786430 0.543104730 0.933686290 H10 H 0.586772680 0.474003350 0.751643260 H11 H 0.767079920 0.373511670 0.518098350 H12 H 0.519371160 0.447101370 0.472251890 H13 H 0.624636470 0.249975800 1.149818500 H14 H 1.065563970 0.636726190 0.971924790 H15 H 0.754782050 0.203122430 1.088943250 H16 H 1.185148890 0.580606410 0.915319910 H17 H 0.652029770 0.395524660 0.427595610 O1 O 0.888365150 0.613253120 0.974905090 O2 O 0.501887730 0.479078840 0.621339910 O3 O 0.576353030 0.339591990 1.100754040 #END data_TH1_02662 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 3/4-y,1/4+x,1/4+z 3 -x,1/2-y,+z 4 1/4+y,1/4-x,1/4+z 5 1/2+x,1/2+y,1/2+z 6 1/4-y,3/4+x,3/4+z 7 1/2-x,-y,1/2+z 8 3/4+y,3/4-x,3/4+z 9 -x,-y,-z 10 1/4+y,3/4-x,3/4-z 11 +x,1/2+y,-z 12 3/4-y,3/4+x,3/4-z 13 1/2-x,1/2-y,1/2-z 14 3/4+y,1/4-x,1/4-z 15 1/2+x,+y,1/2-z 16 1/4-y,1/4+x,1/4-z _cell_length_a 20.1208 _cell_length_b 20.1208 _cell_length_c 26.4115 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.265100110 0.268469380 -0.066097740 C2 C 0.496054400 0.368683140 0.040816520 C3 C 0.109948830 0.338567650 0.033173670 C4 C 0.375595580 0.334461600 -0.067656280 C5 C 0.431039910 0.357966420 -0.040355650 C6 C 0.001276410 0.409405410 -0.003878300 C7 C 0.213511020 0.281477880 0.017447280 C8 C 0.058309140 0.361196200 0.069575670 C9 C 0.437801940 0.344165110 0.011633320 C10 C 0.104459660 0.352392820 -0.018898410 C11 C 0.534059080 0.418540470 -0.038878130 C12 C 0.388384300 0.306507680 0.036098250 C13 C 0.267621810 0.194009290 -0.054959940 C14 C 0.153720130 0.330683440 -0.053077090 C15 C 0.276422420 0.242280540 0.029969310 C16 C 0.334235500 0.283528470 0.009514030 C17 C 0.267455780 0.077192170 -0.073586270 C18 C 0.328050100 0.297736770 -0.042682370 C19 C 0.264463200 0.143708030 -0.090232620 C20 C 0.207394350 0.295689750 -0.034752980 C21 C 0.276785020 -0.007646360 -0.003723220 C22 C 0.165382430 0.302703490 0.050750210 C23 C 0.276690310 0.114792910 0.013406970 C24 C 0.273773430 0.179741880 -0.002770360 C25 C 0.273581820 0.062304650 -0.021726000 C26 C 0.267174490 -0.039555560 -0.093096520 C27 C 0.003542330 0.397778960 0.046603520 C28 C 0.543562330 0.407041050 0.011128760 C29 C 0.273052850 -0.057266330 -0.043824510 N1 N 0.049851870 0.387698860 -0.036083270 N2 N 0.479743550 0.395050700 -0.064326760 N3 N 0.264401500 0.025434650 -0.108072830 H1 H 0.260352480 0.279450350 -0.106368130 H2 H 0.046024650 0.397534660 -0.073357730 H3 H 0.370846230 0.345389910 -0.107768670 H4 H 0.474801950 0.404869780 -0.101527600 H5 H 0.395043050 0.296745470 0.076141670 H6 H 0.149012100 0.341609960 -0.093192610 H7 H 0.281160470 0.231320920 0.070179720 H8 H 0.259729760 0.154662880 -0.130341880 H9 H 0.168146830 0.292864960 0.091047950 H10 H 0.281397250 0.101682900 0.053054300 H11 H 0.260017590 0.036201780 -0.145161850 H12 H 0.275111800 -0.109129340 -0.033175910 H13 H 0.587058360 0.426305030 0.030195430 H14 H -0.035666530 0.415611650 0.071101040 H15 H 0.568804120 0.446912850 -0.061552910 H16 H -0.039000260 0.436482690 -0.021626000 H17 H 0.264332340 -0.075706650 -0.123408110 O1 O 0.062204390 0.349653100 0.115115220 O2 O 0.282103940 -0.021648620 0.041329790 O3 O 0.502839450 0.357195000 0.086167070 #END data_TH1_02663 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 3/4-y,1/4+x,1/4+z 3 -x,1/2-y,+z 4 1/4+y,1/4-x,1/4+z 5 1/2+x,1/2+y,1/2+z 6 1/4-y,3/4+x,3/4+z 7 1/2-x,-y,1/2+z 8 3/4+y,3/4-x,3/4+z 9 -x,-y,-z 10 1/4+y,3/4-x,3/4-z 11 +x,1/2+y,-z 12 3/4-y,3/4+x,3/4-z 13 1/2-x,1/2-y,1/2-z 14 3/4+y,1/4-x,1/4-z 15 1/2+x,+y,1/2-z 16 1/4-y,1/4+x,1/4-z _cell_length_a 23.7734 _cell_length_b 23.7734 _cell_length_c 22.1547 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.506713530 0.469304540 -0.256194600 C2 C 0.271914560 0.406171670 -0.234894220 C3 C 0.499201260 0.568999450 -0.418687870 C4 C 0.416447190 0.462756510 -0.191122590 C5 C 0.359392650 0.446871390 -0.187709570 C6 C 0.545611150 0.676572570 -0.423782070 C7 C 0.479712160 0.484563060 -0.361773120 C8 C 0.495079650 0.600979450 -0.476202230 C9 C 0.332065150 0.423089860 -0.237958720 C10 C 0.525878560 0.592215830 -0.367737240 C11 C 0.273982810 0.439485540 -0.130084100 C12 C 0.362487030 0.415347330 -0.291809330 C13 C 0.534430590 0.414793240 -0.277370460 C14 C 0.529551250 0.561507630 -0.313431690 C15 C 0.457177780 0.425442960 -0.349718900 C16 C 0.418173980 0.430828270 -0.295223830 C17 C 0.601157890 0.338960960 -0.276888130 C18 C 0.445116560 0.454661210 -0.244428460 C19 C 0.580696430 0.389441950 -0.251707140 C20 C 0.506618160 0.508366920 -0.310940130 C21 C 0.595966150 0.261542450 -0.354429190 C22 C 0.476169310 0.514595390 -0.414739160 C23 C 0.527565490 0.341664360 -0.352698770 C24 C 0.507538470 0.390937230 -0.328184480 C25 C 0.574767470 0.314763480 -0.327483640 C26 C 0.668428890 0.263420110 -0.275576860 C27 C 0.520549770 0.656719070 -0.474383040 C28 C 0.245229940 0.416413350 -0.176695550 C29 C 0.645027500 0.237963490 -0.324164290 N1 N 0.548503210 0.645765270 -0.371759120 N2 N 0.329342480 0.454452050 -0.134780250 N3 N 0.647605240 0.312395700 -0.252174310 H1 H 0.527477860 0.487693520 -0.216990360 H2 H 0.567573290 0.662294600 -0.335247340 H3 H 0.437145580 0.481076360 -0.152083480 H4 H 0.348979340 0.471478840 -0.098882790 H5 H 0.340240980 0.396940920 -0.329678500 H6 H 0.550230030 0.579807500 -0.274369760 H7 H 0.436443350 0.407085950 -0.388865200 H8 H 0.601371750 0.407771820 -0.212659360 H9 H 0.455914140 0.497915750 -0.454755050 H10 H 0.508202750 0.321971890 -0.391632000 H11 H 0.666423100 0.329784440 -0.215972770 H12 H 0.662486580 0.199232390 -0.341626100 H13 H 0.201445490 0.405019930 -0.171567520 H14 H 0.518938360 0.682120550 -0.514846130 H15 H 0.254874880 0.447400770 -0.086519710 H16 H 0.564756430 0.717866550 -0.421573670 H17 H 0.704877190 0.246534440 -0.252503370 O1 O 0.471976240 0.581476480 -0.521115160 O2 O 0.573551900 0.239791420 -0.398548320 O3 O 0.247334780 0.385386250 -0.278214150 #END data_TH1_02664 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,-y,1/2-z 3 -x,1/2+y,1/2-z 4 1/2-x,1/2-y,+z 5 -x,-y,-z 6 1/2-x,+y,1/2+z 7 +x,1/2-y,1/2+z 8 1/2+x,1/2+y,-z _cell_length_a 26.1977 _cell_length_b 23.9576 _cell_length_c 12.9145 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.638819010 0.614287570 0.532867610 C2 C 0.720148970 0.484914940 0.874689540 C3 C 0.648573890 0.779575120 0.663890290 C4 C 0.702476830 0.539840680 0.599718720 C5 C 0.721238900 0.509173020 0.684777680 C6 C 0.694554070 0.867134380 0.556627450 C7 C 0.623506600 0.682625490 0.670806830 C8 C 0.650573570 0.835474900 0.713771420 C9 C 0.700675840 0.517018000 0.784407060 C10 C 0.669340680 0.770711350 0.564730290 C11 C 0.779250810 0.440470810 0.752493300 C12 C 0.661042620 0.555971920 0.798105660 C13 C 0.581759800 0.601396620 0.537660360 C14 C 0.667223660 0.717529320 0.518164310 C15 C 0.600160230 0.629571690 0.716228440 C16 C 0.642684510 0.585942300 0.715179010 C17 C 0.499520360 0.573435570 0.473991000 C18 C 0.663669170 0.577660270 0.615531550 C19 C 0.551845320 0.583496430 0.456515640 C20 C 0.644503830 0.674289090 0.571186460 C21 C 0.422971710 0.571058090 0.592160260 C22 C 0.625605700 0.734560970 0.716133170 C23 C 0.509652110 0.599848570 0.654177930 C24 C 0.560728490 0.609691730 0.637264090 C25 C 0.478099170 0.581531570 0.572803120 C26 C 0.417508490 0.545309610 0.408588120 C27 C 0.675329630 0.878464650 0.651687970 C28 C 0.761178920 0.446006010 0.850216120 C29 C 0.394530860 0.552271250 0.501645430 N1 N 0.691920980 0.815089780 0.513508710 N2 N 0.760247610 0.470818980 0.671538990 N3 N 0.468374060 0.555412800 0.394055830 H1 H 0.655026310 0.607882270 0.456004500 H2 H 0.706755100 0.808653220 0.442563080 H3 H 0.718610800 0.533474620 0.523144950 H4 H 0.774906260 0.465275410 0.600185020 H5 H 0.646036780 0.561043670 0.875760280 H6 H 0.683362440 0.711129590 0.441604320 H7 H 0.583980410 0.635970360 0.792977030 H8 H 0.568000300 0.577123960 0.379961970 H9 H 0.609974050 0.742749070 0.792350930 H10 H 0.492002420 0.605687620 0.729318830 H11 H 0.483782140 0.549647950 0.323415460 H12 H 0.354201450 0.543933640 0.510670970 H13 H 0.777015890 0.421391280 0.912637620 H14 H 0.678009660 0.920078520 0.683697340 H15 H 0.809702460 0.411783480 0.732826480 H16 H 0.713073280 0.898523930 0.509376020 H17 H 0.397008770 0.531385910 0.340483560 O1 O 0.632696820 0.844041750 0.800179390 O2 O 0.403572670 0.577888520 0.677745410 O3 O 0.702735420 0.491168870 0.962162730 #END data_TH1_02665 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,+z 3 1/4-x,1/4+y,1/4+z 4 1/4+x,1/4-y,1/4+z 5 +x,1/2+y,1/2+z 6 -x,1/2-y,1/2+z 7 1/4-x,3/4+y,3/4+z 8 1/4+x,3/4-y,3/4+z 9 1/2+x,+y,1/2+z 10 1/2-x,-y,1/2+z 11 3/4-x,1/4+y,3/4+z 12 3/4+x,1/4-y,3/4+z 13 1/2+x,1/2+y,+z 14 1/2-x,1/2-y,+z 15 3/4-x,3/4+y,1/4+z 16 3/4+x,3/4-y,1/4+z _cell_length_a 24.1811 _cell_length_b 47.3084 _cell_length_c 10.7804 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.141092980 0.315914910 0.396619660 C2 C 0.332296960 0.272051310 0.658177850 C3 C 0.092788420 0.241350760 0.193360960 C4 C 0.193948320 0.308742920 0.603185940 C5 C 0.241045850 0.297782560 0.663460420 C6 C -0.015739910 0.221512350 0.197828190 C7 C 0.160445510 0.275762600 0.259422460 C8 C 0.079070350 0.215517040 0.121058540 C9 C 0.282446340 0.283695940 0.595630170 C10 C 0.052124100 0.255600970 0.262754940 C11 C 0.292460670 0.290312610 0.851583520 C12 C 0.276224460 0.280676290 0.466521370 C13 C 0.167131990 0.334609410 0.296926430 C14 C 0.065595640 0.280082090 0.330959230 C15 C 0.217019180 0.289963040 0.269123840 C16 C 0.230284190 0.291358970 0.407537940 C17 C 0.181805560 0.376677140 0.176694080 C18 C 0.189014780 0.305462110 0.476747220 C19 C 0.153703970 0.362343090 0.272489190 C20 C 0.119215730 0.289873650 0.328718240 C21 C 0.252887500 0.377794390 0.005736490 C22 C 0.147220910 0.251872480 0.192905800 C23 C 0.235775530 0.334546800 0.134157780 C24 C 0.208389440 0.320522880 0.227615170 C25 C 0.222974820 0.362895440 0.106977340 C26 C 0.195813200 0.419034270 0.057415040 C27 C 0.021361730 0.206823800 0.129240440 C28 C 0.333748560 0.276557550 0.791879340 C29 C 0.235786950 0.407023780 -0.013064600 N1 N -0.001407140 0.245195740 0.263027690 N2 N 0.247276310 0.300716070 0.790509930 N3 N 0.169292720 0.404574830 0.149726480 H1 H 0.109263890 0.326792680 0.450066510 H2 H -0.030437820 0.255425930 0.312743910 H3 H 0.162233610 0.319578650 0.656388470 H4 H 0.217600690 0.310801490 0.838861200 H5 H 0.308819120 0.269724210 0.416966960 H6 H 0.033905120 0.290924070 0.384209960 H7 H 0.248798150 0.279099700 0.215759800 H8 H 0.121995120 0.373171420 0.325738310 H9 H 0.177564030 0.240420950 0.138562990 H10 H 0.267663120 0.324535230 0.078797810 H11 H 0.139820210 0.414394590 0.199727830 H12 H 0.256002740 0.419021720 -0.085430880 H13 H 0.368969590 0.268569280 0.842819830 H14 H 0.008741760 0.188160340 0.078683740 H15 H 0.292819390 0.293863650 0.950841000 H16 H -0.058778060 0.215378670 0.205020510 H17 H 0.182561360 0.440716400 0.044817230 O1 O 0.113940750 0.202789300 0.060006910 O2 O 0.288897580 0.366144160 -0.056123750 O3 O 0.368838310 0.259694790 0.600677760 #END data_TH1_02666 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 -x,-y,-z 4 +x,-y,1/2+z _cell_length_a 12.8768 _cell_length_b 12.2573 _cell_length_c 22.3465 _cell_angle_alpha 90.0 _cell_angle_beta 113.1196 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.907175830 0.752839790 0.145070920 C2 C 0.640536750 0.365647000 0.036988850 C3 C 0.642041350 0.975654640 0.135929460 C4 C 0.872358360 0.546583380 0.154298490 C5 C 0.805467160 0.454279440 0.126466210 C6 C 0.654664420 1.097173930 0.244012510 C7 C 0.724973410 0.843303560 0.087752950 C8 C 0.547553780 1.050913680 0.129266570 C9 C 0.711690970 0.462423380 0.066812300 C10 C 0.736085370 0.965517110 0.195315790 C11 C 0.767811810 0.263119800 0.131711150 C12 C 0.685443320 0.564146470 0.035204170 C13 C 0.939423090 0.791416980 0.089649350 C14 C 0.825212120 0.893909000 0.201077970 C15 C 0.734285310 0.770066520 0.034766560 C16 C 0.750630990 0.654323140 0.062297300 C17 C 1.062184800 0.850558410 0.038286360 C18 C 0.844580310 0.645026430 0.122226420 C19 C 1.046768580 0.815802730 0.094389330 C20 C 0.818934240 0.833898110 0.147668390 C21 C 0.984620950 0.896810810 -0.081197490 C22 C 0.638065270 0.913238830 0.082218290 C23 C 0.860734620 0.834724640 -0.025005280 C24 C 0.845527530 0.800796160 0.029701300 C25 C 0.969401750 0.860240210 -0.021707640 C26 C 1.186661590 0.909650760 -0.012160150 C27 C 0.561910850 1.110757900 0.188358150 C28 C 0.676592070 0.265372510 0.074532550 C29 C 1.101119940 0.920679400 -0.071288030 N1 N 0.739758770 1.027043760 0.248088940 N2 N 0.831074720 0.354071820 0.157466630 N3 N 1.169023940 0.875735590 0.041385030 H1 H 0.979647650 0.745619190 0.191311550 H2 H 0.807131480 1.019662270 0.290534290 H3 H 0.944550930 0.539427620 0.200357780 H4 H 0.898208220 0.348433660 0.200147900 H5 H 0.612714760 0.567715190 -0.010640380 H6 H 0.897416150 0.886689820 0.247127500 H7 H 0.661917580 0.777277540 -0.011401540 H8 H 1.118936970 0.808608820 0.140456860 H9 H 0.564519670 0.922908810 0.037190390 H10 H 0.791066640 0.843020420 -0.071900990 H11 H 1.235291890 0.868751070 0.084362920 H12 H 1.117798840 0.947702290 -0.112732170 H13 H 0.628237970 0.192012510 0.055427350 H14 H 0.496006870 1.166876420 0.186680030 H15 H 0.795882300 0.189405630 0.160275510 H16 H 0.666811490 1.140908310 0.288386170 H17 H 1.273728160 0.926995390 -0.003861310 O1 O 0.464823560 1.060880760 0.077911330 O2 O 0.904797330 0.905801750 -0.133948640 O3 O 0.558414610 0.371087480 -0.014973080 #END data_TH1_02667 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 15.7721 _cell_length_b 21.9377 _cell_length_c 23.2276 _cell_angle_alpha 90.0 _cell_angle_beta 130.1958 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.272627610 0.617322940 0.517244910 C2 C 0.028925420 0.402940690 0.483698890 C3 C 0.586363210 0.534426080 0.611342650 C4 C 0.096447690 0.550078830 0.433029600 C5 C 0.039788910 0.497514150 0.427084760 C6 C 0.688890660 0.556239620 0.550681440 C7 C 0.432525730 0.551881520 0.608539790 C8 C 0.694485480 0.504326090 0.646665910 C9 C 0.087887440 0.458499150 0.489293700 C10 C 0.536329490 0.573144640 0.548658790 C11 C -0.121168630 0.432827120 0.352319110 C12 C 0.193551200 0.472648510 0.557699600 C13 C 0.297209310 0.649618570 0.584873220 C14 C 0.433792090 0.601455420 0.515620710 C15 C 0.363355180 0.545949580 0.633062760 C16 C 0.248974090 0.523930470 0.563604550 C17 C 0.303668040 0.732705860 0.654928440 C18 C 0.199732120 0.562731350 0.500702700 C19 C 0.275717100 0.709863200 0.587821810 C20 C 0.383179420 0.590664520 0.545611200 C21 C 0.382628980 0.718178150 0.789088050 C22 C 0.532608420 0.524290930 0.640713940 C23 C 0.373725030 0.633239490 0.713271050 C24 C 0.346506090 0.610866870 0.647823050 C25 C 0.352791790 0.694601720 0.718019570 C26 C 0.309345990 0.816551230 0.724052280 C27 C 0.741425640 0.518537690 0.610984610 C28 C -0.079637620 0.393446630 0.409926020 C29 C 0.356723590 0.782375160 0.786701610 N1 N 0.589425650 0.583030010 0.519877150 N2 N -0.064193730 0.483464290 0.359834230 N3 N 0.283176290 0.793074510 0.659769960 H1 H 0.234596910 0.647240730 0.468693420 H2 H 0.553476010 0.610751940 0.475023080 H3 H 0.058597780 0.579890390 0.384681840 H4 H -0.098449150 0.511442640 0.315393620 H5 H 0.228306650 0.441696620 0.604529100 H6 H 0.395879460 0.631259210 0.467259040 H7 H 0.401331730 0.516074200 0.681538870 H8 H 0.237841570 0.739652410 0.539452340 H9 H 0.573285450 0.494247900 0.688999090 H10 H 0.411628860 0.605092160 0.762817740 H11 H 0.248021740 0.820257580 0.614558060 H12 H 0.376456250 0.802281220 0.836700570 H13 H -0.126748050 0.353773700 0.402207340 H14 H 0.820062870 0.498031860 0.634065920 H15 H -0.201652340 0.426534590 0.297128210 H16 H 0.722472900 0.567331080 0.523427540 H17 H 0.289495190 0.864305760 0.721219310 O1 O 0.739431430 0.470403470 0.701331510 O2 O 0.425545690 0.685688640 0.844715040 O3 O 0.069477320 0.368344880 0.537285310 #END data_TH1_02668 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 +z,+x,+y 3 +y,+z,+x 4 -x,-y,-z 5 -z,-x,-y 6 -y,-z,-x _cell_length_a 19.5751 _cell_length_b 19.5751 _cell_length_c 19.5751 _cell_angle_alpha 113.5908 _cell_angle_beta 113.5908 _cell_angle_gamma 113.5908 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.175329950 0.811615680 0.572977660 C2 C -0.147431560 0.392956600 0.343502920 C3 C 0.099509560 0.810454730 0.332804200 C4 C 0.031197730 0.677353720 0.542845180 C5 C -0.046613770 0.574798270 0.485282110 C6 C 0.086719010 0.948298660 0.335871520 C7 C 0.130993270 0.745483530 0.411895730 C8 C 0.073025190 0.805701840 0.247476520 C9 C -0.065589610 0.501330390 0.404732600 C10 C 0.117841310 0.882721040 0.413630600 C11 C -0.181632320 0.445931570 0.452724770 C12 C -0.005759530 0.531601610 0.382294520 C13 C 0.265282730 0.819601010 0.605377030 C14 C 0.142914800 0.886548640 0.494157580 C15 C 0.141787520 0.677301970 0.424474340 C16 C 0.070214140 0.631661210 0.438391640 C17 C 0.431958050 0.885881950 0.718843790 C18 C 0.088484200 0.704680090 0.519089000 C19 C 0.356329670 0.888694790 0.701523710 C20 C 0.149225100 0.818435890 0.492605360 C21 C 0.494018190 0.809923810 0.656550280 C22 C 0.106534580 0.741862680 0.333366700 C23 C 0.321012340 0.744010910 0.541774500 C24 C 0.247112990 0.746646700 0.524728620 C25 C 0.414835340 0.813620940 0.639197720 C26 C 0.599174730 0.953469650 0.833794500 C27 C 0.068197090 0.880760850 0.255927400 C28 C -0.203803720 0.371567890 0.374365060 C29 C 0.587593400 0.885993680 0.760600540 N1 N 0.110868380 0.950121460 0.412866060 N2 N -0.105631910 0.544781980 0.507170730 N3 N 0.524367180 0.954295850 0.814636940 H1 H 0.189387610 0.867919180 0.635226680 H2 H 0.124017380 1.001767630 0.470777380 H3 H 0.045223530 0.733460500 0.604854220 H4 H -0.091925050 0.597477550 0.564835300 H5 H -0.022282770 0.473223430 0.319820440 H6 H 0.156923350 0.942617930 0.556178160 H7 H 0.127745540 0.621083170 0.362314300 H8 H 0.370310000 0.944771750 0.763510760 H9 H 0.091986430 0.687161900 0.270047730 H10 H 0.310195930 0.689343100 0.482084910 H11 H 0.536455580 1.005936070 0.871514160 H12 H 0.648215560 0.887279390 0.778148210 H13 H -0.264414020 0.294051420 0.332745620 H14 H 0.049262480 0.881235510 0.196181710 H15 H -0.222658730 0.431498410 0.476757680 H16 H 0.083491890 1.004609170 0.343458500 H17 H 0.668124130 1.010520050 0.911502190 O1 O 0.056742740 0.743241100 0.176305200 O2 O 0.480558460 0.747522100 0.588098750 O3 O -0.165177220 0.327768040 0.272960220 #END data_TH1_02669 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 32.575 _cell_length_b 10.7838 _cell_length_c 19.034 _cell_angle_alpha 90.0 _cell_angle_beta 62.827 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.396291230 0.663621390 0.994119210 C2 C 0.579494910 0.879870220 0.855629100 C3 C 0.396495120 0.507119970 0.785386120 C4 C 0.475120330 0.689780040 0.994879750 C5 C 0.519377900 0.744082080 0.959552490 C6 C 0.371676410 0.260923440 0.781042310 C7 C 0.408198060 0.676331070 0.857448900 C8 C 0.397341860 0.459360580 0.711446520 C9 C 0.532915080 0.822076650 0.893378560 C10 C 0.383488760 0.430345870 0.851977670 C11 C 0.593388060 0.772701340 0.956513740 C12 C 0.501634750 0.845241750 0.862820720 C13 C 0.365125130 0.777091850 1.010931060 C14 C 0.382803120 0.476620720 0.921788900 C15 C 0.420470350 0.807429210 0.871850010 C16 C 0.458426030 0.792319310 0.897221300 C17 C 0.302448850 0.914372240 1.087513850 C18 C 0.445264140 0.714176540 0.963655020 C19 C 0.327743950 0.805476780 1.081815650 C20 C 0.395066150 0.598251720 0.923903290 C21 C 0.288733370 1.108101300 1.027135860 C22 C 0.408845140 0.631008130 0.789363530 C23 C 0.353514640 0.961518600 0.950195960 C24 C 0.378241670 0.855271360 0.944524190 C25 C 0.315145420 0.993022130 1.021834420 C26 C 0.239462510 1.050547280 1.165292700 C27 C 0.383830350 0.329769130 0.714976890 C28 C 0.608555320 0.848495630 0.892829950 C29 C 0.249828300 1.130102680 1.104437880 N1 N 0.371354390 0.308466080 0.847885620 N2 N 0.550238940 0.721432100 0.989482190 N3 N 0.264670840 0.945607310 1.157934480 H1 H 0.386156340 0.603333220 1.045371720 H2 H 0.362058740 0.253697540 0.895604330 H3 H 0.465011840 0.629719860 1.045930320 H4 H 0.540480840 0.665590300 1.036832300 H5 H 0.513103870 0.905677170 0.811831850 H6 H 0.372710480 0.416603110 0.972854760 H7 H 0.430591470 0.867618310 0.820671090 H8 H 0.317656150 0.745400940 1.132854260 H9 H 0.418688550 0.687714010 0.737098320 H10 H 0.362396700 1.023983200 0.900732350 H11 H 0.255647370 0.889195700 1.204854370 H12 H 0.229212210 1.212370600 1.112120330 H13 H 0.642891450 0.887621910 0.868096070 H14 H 0.383742590 0.289466570 0.663013130 H15 H 0.614475400 0.748357640 0.984948980 H16 H 0.361539620 0.164526180 0.784774810 H17 H 0.210700570 1.065342580 1.223135800 O1 O 0.408591980 0.524820390 0.652753180 O2 O 0.299245920 1.177853970 0.970536190 O3 O 0.591950480 0.948099490 0.797884000 #END data_TH1_02670 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,-z _cell_length_a 18.8783 _cell_length_b 15.1281 _cell_length_c 11.1514 _cell_angle_alpha 90.0 _cell_angle_beta 120.6813 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.230075290 0.600257430 0.386565610 C2 C 0.374413890 0.637780480 0.984234760 C3 C -0.004038000 0.485379740 0.280131860 C4 C 0.302454590 0.698811710 0.607075220 C5 C 0.336998280 0.705326470 0.752586690 C6 C -0.151785480 0.554957930 0.067045920 C7 C 0.144529380 0.490924860 0.416865090 C8 C -0.082459820 0.442398110 0.249068440 C9 C 0.338148220 0.631705500 0.830735490 C10 C -0.003860950 0.559570010 0.204122310 C11 C 0.404263050 0.792775150 0.961835580 C12 C 0.304282490 0.551278290 0.761618450 C13 C 0.277531560 0.522127160 0.375038990 C14 C 0.070872290 0.599791980 0.234459300 C15 C 0.231427490 0.463204730 0.528614260 C16 C 0.270538910 0.544798590 0.619605890 C17 C 0.357957310 0.442465660 0.299659050 C18 C 0.269782890 0.619233670 0.542358030 C19 C 0.316698060 0.520229650 0.299370600 C20 C 0.143843340 0.565391910 0.339734580 C21 C 0.402492290 0.285456090 0.377140550 C22 C 0.071529240 0.451751410 0.387106190 C23 C 0.318596370 0.371797270 0.452358830 C24 C 0.278292620 0.447636740 0.452192870 C25 C 0.359185130 0.367826890 0.376049920 C26 C 0.438469760 0.363910790 0.222880200 C27 C -0.156268310 0.483520730 0.136095610 C28 C 0.407331560 0.724570410 1.043042040 C29 C 0.441995600 0.289888560 0.294056620 N1 N -0.078323920 0.592516970 0.098911410 N2 N 0.370353620 0.784393660 0.820887350 N3 N 0.397947660 0.438361120 0.224649770 H1 H 0.229505130 0.657710600 0.327018860 H2 H -0.078052360 0.645606770 0.044656370 H3 H 0.301871770 0.756023920 0.547722210 H4 H 0.369460460 0.836987650 0.764762300 H5 H 0.306111380 0.495843330 0.824734550 H6 H 0.070334310 0.657020980 0.175174030 H7 H 0.231991000 0.405840610 0.588070000 H8 H 0.316113720 0.577466920 0.240061160 H9 H 0.069300340 0.394571620 0.443675780 H10 H 0.320673790 0.313227480 0.510072330 H11 H 0.396989380 0.491845030 0.170062930 H12 H 0.474542930 0.232023000 0.290567790 H13 H 0.434566600 0.733293020 1.154285890 H14 H -0.215340590 0.455317660 0.108430780 H15 H 0.428404830 0.857712040 1.003645170 H16 H -0.205935480 0.586401390 -0.017146290 H17 H 0.467433650 0.368442970 0.160613640 O1 O -0.083905700 0.377678240 0.314177190 O2 O 0.404244920 0.219675660 0.443048060 O3 O 0.375980260 0.574354240 1.054200250 #END data_TH1_02671 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,+z 3 1/4-x,1/4+y,1/4+z 4 1/4+x,1/4-y,1/4+z 5 +x,1/2+y,1/2+z 6 -x,1/2-y,1/2+z 7 1/4-x,3/4+y,3/4+z 8 1/4+x,3/4-y,3/4+z 9 1/2+x,+y,1/2+z 10 1/2-x,-y,1/2+z 11 3/4-x,1/4+y,3/4+z 12 3/4+x,1/4-y,3/4+z 13 1/2+x,1/2+y,+z 14 1/2-x,1/2-y,+z 15 3/4-x,3/4+y,1/4+z 16 3/4+x,3/4-y,1/4+z _cell_length_a 19.2297 _cell_length_b 73.9379 _cell_length_c 8.9355 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.505135120 0.429292480 0.412716860 C2 C 0.214144030 0.449581240 0.442797130 C3 C 0.526318170 0.402233690 0.837998540 C4 C 0.383045680 0.429736580 0.290391050 C5 C 0.312653610 0.434892970 0.301850930 C6 C 0.584728030 0.367824980 0.859292410 C7 C 0.491514330 0.427621880 0.685268090 C8 C 0.532004930 0.393718780 0.988268610 C9 C 0.288260040 0.444074490 0.429460350 C10 C 0.549785960 0.393214210 0.708804360 C11 C 0.197842040 0.435810840 0.195403710 C12 C 0.335142230 0.448053830 0.545817660 C13 C 0.542406120 0.447275260 0.438278290 C14 C 0.544145210 0.401418680 0.566874850 C15 C 0.461355900 0.446248900 0.649773620 C16 C 0.403861990 0.443031000 0.534829200 C17 C 0.623190600 0.471317970 0.389071510 C18 C 0.427686630 0.433818020 0.406064440 C19 C 0.594016490 0.454483710 0.349643000 C20 C 0.515287250 0.418417210 0.556419420 C21 C 0.630375030 0.498400890 0.559715760 C22 C 0.497064480 0.419593570 0.823701790 C23 C 0.547177970 0.472925310 0.605366850 C24 C 0.518646280 0.456496000 0.567061200 C25 C 0.600000790 0.480639960 0.517021350 C26 C 0.704490100 0.495241210 0.337693970 C27 C 0.563195080 0.375753220 0.987843270 C28 C 0.171051580 0.444662000 0.314937640 C29 C 0.684573810 0.504897360 0.459164570 N1 N 0.578549190 0.376131200 0.723224970 N2 N 0.266391680 0.430991570 0.187539000 N3 N 0.675186080 0.478942410 0.302352650 H1 H 0.523486300 0.422183690 0.313346510 H2 H 0.595308050 0.369702350 0.630634390 H3 H 0.401345910 0.422655000 0.191432400 H4 H 0.283958100 0.424420040 0.096338060 H5 H 0.314739040 0.455133190 0.642553590 H6 H 0.562417190 0.394342880 0.467863580 H7 H 0.443030920 0.453345660 0.748998690 H8 H 0.612287040 0.447398730 0.250675560 H9 H 0.479495780 0.426177950 0.925286360 H10 H 0.530478370 0.480438830 0.703144490 H11 H 0.691700170 0.472248560 0.210850470 H12 H 0.708767810 0.517752840 0.484150180 H13 H 0.116581080 0.448289750 0.317830980 H14 H 0.568790860 0.368830100 1.093787390 H15 H 0.166645330 0.432046290 0.099396560 H16 H 0.608015170 0.354489080 0.856764780 H17 H 0.744652630 0.499848040 0.261724260 O1 O 0.511829190 0.401360310 1.102233710 O2 O 0.610878750 0.506736030 0.670864660 O3 O 0.191866120 0.457590420 0.553163510 #END data_TH1_02672 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 3/4-y,1/4+x,1/4+z 3 -x,1/2-y,+z 4 1/4+y,1/4-x,1/4+z 5 1/2+x,1/2+y,1/2+z 6 1/4-y,3/4+x,3/4+z 7 1/2-x,-y,1/2+z 8 3/4+y,3/4-x,3/4+z 9 -x,-y,-z 10 1/4+y,3/4-x,3/4-z 11 +x,1/2+y,-z 12 3/4-y,3/4+x,3/4-z 13 1/2-x,1/2-y,1/2-z 14 3/4+y,1/4-x,1/4-z 15 1/2+x,+y,1/2-z 16 1/4-y,1/4+x,1/4-z _cell_length_a 23.0261 _cell_length_b 23.0261 _cell_length_c 28.7492 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.288488060 0.157199630 0.072666700 C2 C 0.382823160 -0.050845030 -0.012300610 C3 C 0.118038740 0.094842910 0.109862980 C4 C 0.371460170 0.081600210 0.066920740 C5 C 0.392934230 0.030909590 0.045443870 C6 C 0.073980940 0.108932530 0.199465970 C7 C 0.196095670 0.109071210 0.054906690 C8 C 0.058930510 0.072277690 0.120231090 C9 C 0.360620800 0.002636060 0.010597960 C10 C 0.151293780 0.122756790 0.144324260 C11 C 0.468192510 -0.040937410 0.038170000 C12 C 0.306449580 0.025657400 -0.002574300 C13 C 0.276563590 0.196196280 0.030752730 C14 C 0.207291730 0.143994000 0.134102500 C15 C 0.227910050 0.105759310 0.008353180 C16 C 0.285421200 0.075125830 0.018350330 C17 C 0.279920760 0.282912190 -0.015572620 C18 C 0.318310230 0.103098950 0.053295530 C19 C 0.294683420 0.252805470 0.025465700 C20 C 0.229035290 0.137023050 0.089831930 C21 C 0.231338910 0.286925000 -0.094078310 C22 C 0.141448020 0.088373140 0.064945900 C23 C 0.229285660 0.197726650 -0.044237080 C24 C 0.243651080 0.168275900 -0.004205640 C25 C 0.247168050 0.255614630 -0.050653430 C26 C 0.283813840 0.370213820 -0.061384180 C27 C 0.039766150 0.081704440 0.167954060 C28 C 0.439332570 -0.070203530 0.004468190 C29 C 0.252449450 0.346524270 -0.096433880 N1 N 0.128141700 0.129058150 0.188496070 N2 N 0.446223540 0.008145070 0.058341900 N3 N 0.297453180 0.339885190 -0.021981890 H1 H 0.313881020 0.178761570 0.099628150 H2 H 0.152012340 0.149045930 0.213100320 H3 H 0.396738620 0.103090010 0.093778840 H4 H 0.469269550 0.028444560 0.083284470 H5 H 0.282636000 0.002873100 -0.029498450 H6 H 0.232600850 0.165474050 0.160947120 H7 H 0.202553580 0.084227110 -0.018564880 H8 H 0.319972880 0.274271320 0.052329420 H9 H 0.114753240 0.066691380 0.039196920 H10 H 0.204123570 0.177947430 -0.071888380 H11 H 0.320884760 0.359332340 0.003165060 H12 H 0.242357720 0.371650000 -0.127174430 H13 H 0.457868040 -0.108915320 -0.010814420 H14 H -0.002892120 0.066267180 0.177704560 H15 H 0.510211000 -0.054651640 0.051066400 H16 H 0.060490250 0.116328080 0.235071090 H17 H 0.299865080 0.414409630 -0.062511450 O1 O 0.029263840 0.047802720 0.090665210 O2 O 0.202797400 0.263890040 -0.125062780 O3 O 0.355294540 -0.076136880 -0.042739190 #END data_TH1_02673 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,-y,1/2-z 3 -x,1/2+y,1/2-z 4 1/2-x,1/2-y,+z 5 -x,-y,-z 6 1/2-x,+y,1/2+z 7 +x,1/2-y,1/2+z 8 1/2+x,1/2+y,-z _cell_length_a 20.0179 _cell_length_b 14.6935 _cell_length_c 17.6968 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.150803510 0.500071680 0.225038820 C2 C 0.435812710 0.500063990 0.283863140 C3 C 0.138613740 0.274737040 0.069389990 C4 C 0.248138510 0.500079840 0.321454230 C5 C 0.317771080 0.500070290 0.333462790 C6 C 0.047208710 0.133889770 0.090482850 C7 C 0.186043260 0.417084620 0.111595690 C8 C 0.137165100 0.199221960 0.013472510 C9 C 0.362284970 0.500067120 0.271897090 C10 C 0.094969220 0.275612410 0.131742460 C11 C 0.410703350 0.500019350 0.419585800 C12 C 0.336347560 0.500064460 0.197988220 C13 C 0.141933010 0.582994530 0.173943950 C14 C 0.096772490 0.347575040 0.184410460 C15 C 0.232014760 0.500055920 0.110278190 C16 C 0.268401050 0.500070000 0.186160340 C17 C 0.094954490 0.724496990 0.131682880 C18 C 0.224246040 0.500079770 0.248484270 C19 C 0.096763450 0.652554560 0.184370320 C20 C 0.141936320 0.417138580 0.173962660 C21 C 0.137156070 0.800860350 0.013404760 C22 C 0.184210200 0.346793760 0.060246420 C23 C 0.184207590 0.653306840 0.060214000 C24 C 0.186041730 0.583032390 0.111577660 C25 C 0.138603980 0.725359940 0.069335060 C26 C 0.047174590 0.866189290 0.090379480 C27 C 0.087759480 0.128918050 0.029354350 C28 C 0.456193050 0.500017570 0.362928870 C29 C 0.087730890 0.871148090 0.029255210 N1 N 0.050153640 0.204605400 0.140592780 N2 N 0.343442740 0.500051060 0.406132250 N3 N 0.050124700 0.795492480 0.140508070 H1 H 0.116760250 0.500074040 0.273146140 H2 H 0.018970320 0.205371170 0.185248220 H3 H 0.214211360 0.500079340 0.369356750 H4 H 0.311500110 0.500048110 0.450100170 H5 H 0.371928630 0.500052090 0.151812320 H6 H 0.062872500 0.347605950 0.232337640 H7 H 0.266006820 0.500046140 0.062243860 H8 H 0.062857680 0.652533120 0.232292190 H9 H 0.217130520 0.344116780 0.011661500 H10 H 0.217131050 0.655969460 0.011631340 H11 H 0.018938000 0.794735520 0.185160610 H12 H 0.084179810 0.927973190 -0.009383190 H13 H 0.509084790 0.499988020 0.375404850 H14 H 0.084219800 0.072069610 -0.009261600 H15 H 0.424893190 0.499997510 0.478651940 H16 H 0.010211040 0.082323420 0.103204320 H17 H 0.010163670 0.917745660 0.103078580 O1 O 0.174818390 0.197210310 -0.041247790 O2 O 0.174786950 0.802836650 -0.041336040 O3 O 0.475439720 0.500031680 0.230929860 #END data_TH1_02674 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,1/2+y,1/2-z 4 1/2-x,-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,1/2-y,1/2+z 8 1/2+x,+y,1/2-z _cell_length_a 24.3948 _cell_length_b 13.6527 _cell_length_c 21.3456 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.225809100 0.471129690 0.182493630 C2 C 0.255509300 0.669995560 0.420164000 C3 C 0.351305420 0.614531830 0.073593240 C4 C 0.239801880 0.461370370 0.302605690 C5 C 0.246943320 0.512361510 0.359466130 C6 C 0.427872710 0.507631080 0.004878880 C7 C 0.272917210 0.617120460 0.142700380 C8 C 0.393419710 0.668804890 0.037102740 C9 C 0.248008610 0.615425000 0.360486660 C10 C 0.349840780 0.511472100 0.073687320 C11 C 0.260038560 0.509078740 0.471113570 C12 C 0.241844170 0.667094460 0.303878670 C13 C 0.172899040 0.516522250 0.157543190 C14 C 0.309716030 0.460765890 0.108453440 C15 C 0.227635290 0.661641930 0.183109630 C16 C 0.234872340 0.617449970 0.248338510 C17 C 0.081895740 0.519352830 0.114690740 C18 C 0.233875080 0.513940750 0.247966930 C19 C 0.127669910 0.466120730 0.136312720 C20 C 0.271900250 0.513611880 0.142389810 C21 C 0.034295560 0.679364810 0.092073460 C22 C 0.312107890 0.666486770 0.108738250 C23 C 0.129147380 0.671866330 0.136746360 C24 C 0.173861390 0.620033370 0.157863770 C25 C 0.082323470 0.622442660 0.114761610 C26 C -0.009247620 0.520484630 0.071760380 C27 C 0.431554250 0.606565210 0.002780650 C28 C 0.261442520 0.608032530 0.475349740 C29 C -0.011492930 0.619592780 0.070576340 N1 N 0.388470120 0.460542800 0.039057640 N2 N 0.253033300 0.461711760 0.415246090 N3 N 0.035760750 0.470914280 0.093022120 H1 H 0.225046130 0.391267670 0.182235200 H2 H 0.387345230 0.386803260 0.039191560 H3 H 0.239041150 0.381822130 0.302327100 H4 H 0.252261330 0.387969170 0.414405700 H5 H 0.242854890 0.746386750 0.306242070 H6 H 0.308940340 0.381217770 0.108210100 H7 H 0.228401570 0.741383040 0.183367320 H8 H 0.126924650 0.386571840 0.136057680 H9 H 0.314337940 0.745768740 0.107690260 H10 H 0.128190600 0.751242050 0.136190070 H11 H 0.035544320 0.397148030 0.093012860 H12 H -0.047697070 0.656682210 0.053470870 H13 H 0.267049820 0.643350410 0.520249450 H14 H 0.463204410 0.641658420 -0.024699000 H15 H 0.264366250 0.461849570 0.511586960 H16 H 0.455826500 0.460198520 -0.020301940 H17 H -0.042850500 0.474862400 0.055987690 O1 O 0.395386430 0.758638890 0.036433630 O2 O 0.033878710 0.769268920 0.091742210 O3 O 0.256569900 0.759837200 0.422025710 #END data_TH1_02675 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 +z,+x,+y 3 +y,+z,+x 4 -x,-y,-z 5 -z,-x,-y 6 -y,-z,-x _cell_length_a 19.9644 _cell_length_b 19.9644 _cell_length_c 19.9644 _cell_angle_alpha 112.9715 _cell_angle_beta 112.9715 _cell_angle_gamma 112.9715 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.471057720 0.649611150 0.221616530 C2 C 0.780848970 0.958582870 0.624276880 C3 C 0.623251630 0.594254240 0.135662210 C4 C 0.540355610 0.723120800 0.394420590 C5 C 0.617176000 0.799595440 0.491704780 C6 C 0.562436890 0.411914460 0.026293290 C7 C 0.601046710 0.699272160 0.216351510 C8 C 0.679177210 0.580364510 0.108593510 C9 C 0.699392640 0.877527460 0.521881050 C10 C 0.541332570 0.517421680 0.106986970 C11 C 0.686199520 0.872240140 0.653950640 C12 C 0.703981900 0.878162510 0.453539960 C13 C 0.451034870 0.699802600 0.185545690 C14 C 0.488835110 0.531412530 0.133053060 C15 C 0.622224780 0.792809260 0.275542150 C16 C 0.629075810 0.803584010 0.358560510 C17 C 0.357631520 0.729330530 0.102819000 C18 C 0.546919400 0.725757190 0.329207540 C19 C 0.364026610 0.675387870 0.130222710 C20 C 0.518908640 0.621504430 0.187081370 C21 C 0.432970250 0.864392640 0.103026900 C22 C 0.652194100 0.685482500 0.190840560 C23 C 0.526761880 0.830186020 0.188008160 C24 C 0.533137140 0.777615470 0.214817670 C25 C 0.438842800 0.806987540 0.131486970 C26 C 0.262742400 0.757608240 0.019477630 C27 C 0.641779130 0.482678180 0.051496430 C28 C 0.767225350 0.949256240 0.687681980 C29 C 0.338024970 0.833064470 0.044598830 N1 N 0.513026540 0.427726100 0.052692090 N2 N 0.612873270 0.799158810 0.559122920 N3 N 0.271204230 0.706662760 0.047190120 H1 H 0.407690980 0.589581210 0.199011450 H2 H 0.454388770 0.372852420 0.032251640 H3 H 0.477225630 0.663311350 0.371873810 H4 H 0.553978560 0.743321700 0.537371320 H5 H 0.768252480 0.939177860 0.479063980 H6 H 0.425712680 0.471639360 0.110553150 H7 H 0.685498950 0.852745140 0.298113590 H8 H 0.300921270 0.615585440 0.107713230 H9 H 0.715552430 0.743135570 0.211770050 H10 H 0.587937560 0.890362470 0.208893820 H11 H 0.213187010 0.651067490 0.026757830 H12 H 0.329033640 0.871938710 0.021534510 H13 H 0.823981970 1.005927570 0.763128550 H14 H 0.679313020 0.467895440 0.029501090 H15 H 0.674789230 0.864066740 0.699953470 H16 H 0.533592650 0.338924470 -0.016091130 H17 H 0.191688770 0.733292380 -0.023881320 O1 O 0.750808490 0.646445770 0.132915240 O2 O 0.502952660 0.932338820 0.127273030 O3 O 0.853155800 1.027159490 0.652006790 #END data_TH1_02676 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 25.9887 _cell_length_b 10.1539 _cell_length_c 39.6032 _cell_angle_alpha 90.0 _cell_angle_beta 141.3389 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.272355700 0.979256140 0.279865940 C2 C 0.047604530 1.347859510 0.228132740 C3 C 0.383272440 0.807890030 0.425397160 C4 C 0.124741700 1.073305060 0.209989610 C5 C 0.072023770 1.164339640 0.198968040 C6 C 0.392713710 0.535806310 0.438769690 C7 C 0.341589210 0.994363590 0.370245930 C8 C 0.422356290 0.755664970 0.476630780 C9 C 0.102607050 1.251427780 0.239283460 C10 C 0.351597900 0.722522450 0.384359210 C11 C -0.063417380 1.256551970 0.136319440 C12 C 0.186706040 1.246482770 0.290883880 C13 C 0.340123960 1.069110620 0.300976690 C14 C 0.314674900 0.773132150 0.335942080 C15 C 0.330415380 1.139148280 0.355088160 C16 C 0.238249000 1.157694730 0.301714510 C17 C 0.433062740 1.159772310 0.307554150 C18 C 0.206748720 1.070791710 0.260864840 C19 C 0.370022540 1.070208040 0.283759200 C20 C 0.310028300 0.907551990 0.329357330 C21 C 0.531525690 1.341719080 0.373680510 C22 C 0.377608860 0.944791040 0.417476040 C23 C 0.433223600 1.243366340 0.365025080 C24 C 0.371699830 1.156013860 0.341849040 C25 C 0.465045210 1.246838030 0.348291120 C26 C 0.525625230 1.249113850 0.313476390 C27 C 0.424355920 0.612405420 0.479796540 C28 C -0.037973580 1.342939450 0.173237660 C29 C 0.559061030 1.335391840 0.352800080 N1 N 0.357257940 0.587843480 0.392269710 N2 N -0.010769860 1.169413840 0.148229870 N3 N 0.464505320 1.163404670 0.291172400 H1 H 0.248016310 0.912226020 0.248333730 H2 H 0.334554390 0.526942350 0.362852480 H3 H 0.100522620 1.006517780 0.178593280 H4 H -0.032521250 1.107003330 0.119445150 H5 H 0.208332500 1.314818590 0.321034670 H6 H 0.290422420 0.706402650 0.304522420 H7 H 0.354716210 1.206070080 0.386573760 H8 H 0.345768950 1.003421790 0.252352360 H9 H 0.402576950 1.007866090 0.449838120 H10 H 0.459156010 1.311645950 0.396471370 H11 H 0.441530370 1.101016830 0.262017990 H12 H 0.607356870 1.401965980 0.369643790 H13 H -0.081135520 1.410666520 0.162575230 H14 H 0.452010560 0.568259840 0.516084680 H15 H -0.126728210 1.251460780 0.095349590 H16 H 0.393638230 0.429233120 0.440388780 H17 H 0.545278720 1.242980530 0.297457310 O1 O 0.450315680 0.828476810 0.512884590 O2 O 0.560240660 1.418393120 0.409266520 O3 O 0.073085570 1.424576400 0.262745740 #END data_TH1_02677 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,+y,1/2-z 4 1/2-x,1/2-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,-y,1/2+z 8 1/2+x,1/2+y,1/2-z _cell_length_a 26.3469 _cell_length_b 11.0818 _cell_length_c 22.8226 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.395041290 0.353328000 0.439697800 C2 C 0.292198390 -0.106184410 0.466030100 C3 C 0.318334930 0.488523930 0.286153090 C4 C 0.346215790 0.202657600 0.505639530 C5 C 0.321510280 0.090201280 0.510308460 C6 C 0.276253700 0.719254590 0.283664970 C7 C 0.364008230 0.333783260 0.338831240 C8 C 0.292449750 0.529227610 0.231731940 C9 C 0.318154270 0.012625200 0.461631730 C10 C 0.321688540 0.564252310 0.335510990 C11 C 0.275930260 -0.054107460 0.568832170 C12 C 0.339824600 0.048816970 0.408085340 C13 C 0.447057380 0.316439380 0.416167080 C14 C 0.346330290 0.524723820 0.386884170 C15 C 0.389352010 0.211603350 0.349069690 C16 C 0.363949860 0.158543420 0.403446670 C17 C 0.538059150 0.309057220 0.411496360 C18 C 0.367056670 0.235593310 0.452668140 C19 C 0.493335640 0.351338550 0.438510070 C20 C 0.367113040 0.410733220 0.388089320 C21 C 0.582444860 0.187174110 0.333583230 C22 C 0.339945050 0.372518030 0.288726960 C23 C 0.487686080 0.198251060 0.340617960 C24 C 0.443996130 0.239434360 0.366924940 C25 C 0.535540940 0.232332810 0.362436050 C26 C 0.629239880 0.302951410 0.407621690 C27 C 0.271707510 0.650996130 0.234717020 C28 C 0.271377370 -0.132871140 0.523758020 C29 C 0.629477490 0.229038270 0.360358520 N1 N 0.300384210 0.678365060 0.332848020 N2 N 0.300138030 0.054353150 0.562942780 N3 N 0.585206850 0.342455270 0.432866900 H1 H 0.397424070 0.412740560 0.477688110 H2 H 0.302828990 0.732400650 0.368216010 H3 H 0.348596390 0.261865790 0.543469400 H4 H 0.302581610 0.110006490 0.597714390 H5 H 0.336592230 -0.012936760 0.371439650 H6 H 0.348712810 0.583871930 0.424736080 H7 H 0.386969120 0.152284410 0.311135740 H8 H 0.495695770 0.410525420 0.476349520 H9 H 0.336722470 0.316416480 0.249996470 H10 H 0.487035690 0.139108690 0.302793360 H11 H 0.586919320 0.397361910 0.467975040 H12 H 0.664955490 0.199343640 0.341373690 H13 H 0.251998260 -0.218003010 0.529803460 H14 H 0.252388960 0.685914090 0.196495000 H15 H 0.260717270 -0.072364350 0.612023820 H16 H 0.261093060 0.809894960 0.286701440 H17 H 0.663791050 0.334980890 0.428108490 O1 O 0.289117440 0.464532960 0.188244990 O2 O 0.581045620 0.120246920 0.290757820 O3 O 0.288860120 -0.175073330 0.424090120 #END data_TH1_02678 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,-y,1/2-z 3 -x,1/2+y,1/2-z 4 1/2-x,1/2-y,+z 5 -x,-y,-z 6 1/2-x,+y,1/2+z 7 +x,1/2-y,1/2+z 8 1/2+x,1/2+y,-z _cell_length_a 36.2963 _cell_length_b 14.151 _cell_length_c 11.5898 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.396768630 0.383518790 0.326863250 C2 C 0.540133210 0.504710220 0.162812430 C3 C 0.337477090 0.376651300 0.004390160 C4 C 0.467415770 0.358481480 0.319744150 C5 C 0.501770410 0.390142900 0.278141960 C6 C 0.296818250 0.218641210 -0.062033840 C7 C 0.376642590 0.453866580 0.144030350 C8 C 0.317711550 0.379213530 -0.107950420 C9 C 0.504059450 0.470651850 0.207192210 C10 C 0.335835260 0.296505830 0.076124230 C11 C 0.567534290 0.371365380 0.267484890 C12 C 0.471534590 0.519289990 0.178200510 C13 C 0.381861920 0.472292940 0.385560600 C14 C 0.354682980 0.294858590 0.182484240 C15 C 0.400251110 0.532517290 0.195849010 C16 C 0.437980370 0.488488770 0.218720940 C17 C 0.355039920 0.565414840 0.537043260 C18 C 0.436066500 0.407540890 0.289909190 C19 C 0.367731470 0.477560060 0.495639680 C20 C 0.374764210 0.372936800 0.215257490 C21 C 0.343459680 0.739627240 0.509817880 C22 C 0.358227900 0.455349340 0.040252920 C23 C 0.371347140 0.638966510 0.354983530 C24 C 0.383745210 0.553278220 0.314426910 C25 C 0.356759730 0.646600450 0.467093710 C26 C 0.328142010 0.657332160 0.689901560 C27 C 0.297257560 0.293396440 -0.135000520 C28 C 0.571651690 0.448192920 0.198990540 C29 C 0.329010360 0.738035100 0.627131060 N1 N 0.315393100 0.219164120 0.040598850 N2 N 0.533824100 0.342409660 0.306505270 N3 N 0.340667010 0.573140890 0.647330140 H1 H 0.395308730 0.321056670 0.381779480 H2 H 0.314256050 0.161893600 0.092063440 H3 H 0.465949140 0.296266130 0.374444060 H4 H 0.532121360 0.284817820 0.357277500 H5 H 0.474226180 0.580995240 0.123422840 H6 H 0.353236790 0.232657030 0.237212990 H7 H 0.401708680 0.594880460 0.141008170 H8 H 0.366278940 0.415328270 0.550315390 H9 H 0.358938550 0.515945900 -0.016920970 H10 H 0.372288530 0.702761260 0.303291960 H11 H 0.339462420 0.514958800 0.697231640 H12 H 0.318888660 0.803553390 0.663244180 H13 H 0.598699000 0.469309390 0.169516260 H14 H 0.282278060 0.290815630 -0.215609210 H15 H 0.590620660 0.328525530 0.295257750 H16 H 0.281782800 0.154303260 -0.080649710 H17 H 0.317511630 0.654772560 0.777174540 O1 O 0.318810750 0.448411570 -0.171721460 O2 O 0.344713920 0.811218220 0.450144670 O3 O 0.542702000 0.574732270 0.100821730 #END data_TH1_02679 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 +x,-y,1/2+z _cell_length_a 14.6219 _cell_length_b 10.6456 _cell_length_c 13.8162 _cell_angle_alpha 90.0 _cell_angle_beta 109.5785 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.731374980 0.281993910 0.811072910 C2 C 0.725984050 -0.210877510 0.987891470 C3 C 0.968722990 0.449946050 1.052501930 C4 C 0.731094510 0.039897290 0.792488560 C5 C 0.729736920 -0.078235410 0.838136370 C6 C 1.121461040 0.568679850 1.011061140 C7 C 0.816708930 0.337312930 0.991179570 C8 C 1.048125510 0.505827760 1.139494930 C9 C 0.727439720 -0.086827030 0.938953990 C10 C 0.970086210 0.456451640 0.951244780 C11 C 0.729409590 -0.303648720 0.826552700 C12 C 0.726521840 0.024289920 0.993790850 C13 C 0.642108830 0.345369840 0.823211490 C14 C 0.894396440 0.403150240 0.869337120 C15 C 0.727144330 0.268677690 0.997533220 C16 C 0.727848310 0.139668580 0.949363760 C17 C 0.491445890 0.458802290 0.770888730 C18 C 0.730145780 0.146978310 0.848058300 C19 C 0.569200380 0.404745500 0.746800730 C20 C 0.818959030 0.344507750 0.889851920 C21 C 0.406605620 0.508950250 0.897760760 C22 C 0.890643940 0.389393710 1.071026160 C23 C 0.563812680 0.390979450 0.947870800 C24 C 0.639760770 0.338172090 0.924503020 C25 C 0.488229100 0.452293400 0.871446580 C26 C 0.340618860 0.572536040 0.716830590 C27 C 1.124562670 0.565703390 1.110118340 C28 C 0.727189390 -0.318477750 0.923104930 C29 C 0.333131650 0.569597280 0.811896980 N1 N 1.047021780 0.516098130 0.933253250 N2 N 0.730658790 -0.187747930 0.784369000 N3 N 0.416965990 0.519213090 0.695840980 H1 H 0.733152990 0.287575600 0.732911200 H2 H 1.047848330 0.520644900 0.860740990 H3 H 0.732868660 0.045499280 0.714636730 H4 H 0.732308470 -0.181378880 0.712243750 H5 H 0.724758620 0.014488770 1.071240760 H6 H 0.896136980 0.408687030 0.791469790 H7 H 0.725376930 0.263103730 1.075579700 H8 H 0.570996740 0.410296000 0.668955100 H9 H 0.891734070 0.385978020 1.149820450 H10 H 0.559209230 0.387583760 1.024519420 H11 H 0.419416230 0.523760140 0.623940850 H12 H 0.271826350 0.612663510 0.826072790 H13 H 0.726251040 -0.411451770 0.954316700 H14 H 1.184466090 0.608155520 1.169965490 H15 H 0.730320370 -0.382447660 0.777285350 H16 H 1.177565740 0.612722930 0.987770920 H17 H 0.286765050 0.617142630 0.652107740 O1 O 1.048270040 0.501105040 1.228316350 O2 O 0.402497940 0.504301790 0.984981970 O3 O 0.724009080 -0.220336920 1.075714480 #END data_TH1_02680 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,-y,1/2-z 3 -x,1/2+y,1/2-z 4 1/2-x,1/2-y,+z 5 -x,-y,-z 6 1/2-x,+y,1/2+z 7 +x,1/2-y,1/2+z 8 1/2+x,1/2+y,-z _cell_length_a 22.631 _cell_length_b 27.7624 _cell_length_c 11.4478 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.535494210 0.372566080 0.715976490 C2 C 0.731220820 0.486750740 0.542055610 C3 C 0.509485440 0.440538880 1.050908650 C4 C 0.581244990 0.424081310 0.550462970 C5 C 0.629715460 0.451594110 0.511260490 C6 C 0.398189780 0.471721890 1.122769180 C7 C 0.570976710 0.402961640 0.904502430 C8 C 0.503768300 0.463668850 1.167521560 C9 C 0.679839710 0.457819130 0.582461580 C10 C 0.460022430 0.434382550 0.977889090 C11 C 0.675020530 0.499831450 0.361509350 C12 C 0.680974650 0.436180080 0.693599630 C13 C 0.565084360 0.324871000 0.747705050 C14 C 0.465956150 0.412394170 0.867485790 C15 C 0.627612770 0.383526960 0.849273200 C16 C 0.633707260 0.409317020 0.732007850 C17 C 0.579476700 0.239176570 0.749680260 C18 C 0.583642120 0.403345200 0.659633240 C19 C 0.547115960 0.279768450 0.712436200 C20 C 0.520947190 0.396995280 0.832029980 C21 C 0.663877040 0.202040880 0.861633790 C22 C 0.565101220 0.424428530 1.012231780 C23 C 0.646671740 0.291139590 0.856389420 C24 C 0.615139460 0.330798190 0.820129280 C25 C 0.629404670 0.244579590 0.821807640 C26 C 0.593058800 0.153262830 0.750486630 C27 C 0.443923330 0.478725630 1.197170680 C28 C 0.724514230 0.507219200 0.425569900 C29 C 0.641437820 0.155951150 0.819829930 N1 N 0.405347850 0.450274710 1.016187310 N2 N 0.628719600 0.472941850 0.401942590 N3 N 0.562585540 0.193311720 0.715797540 H1 H 0.496877430 0.367973260 0.660100980 H2 H 0.370015490 0.445832430 0.963797830 H3 H 0.542770440 0.419498710 0.494836100 H4 H 0.592807910 0.468442530 0.351145380 H5 H 0.720198740 0.441658180 0.746297930 H6 H 0.427503340 0.407811910 0.811799870 H7 H 0.666169320 0.388116210 0.905067560 H8 H 0.508646380 0.275205960 0.656786140 H9 H 0.602303030 0.429694160 1.070494590 H10 H 0.685296150 0.294084900 0.911932430 H11 H 0.526846250 0.189529850 0.664187620 H12 H 0.664597040 0.123599160 0.845794170 H13 H 0.760398500 0.528677590 0.391140170 H14 H 0.436836160 0.495810750 1.280912790 H15 H 0.669243730 0.514737160 0.274816780 H16 H 0.353433320 0.482663040 1.143270760 H17 H 0.575739740 0.119354070 0.718576800 O1 O 0.546363240 0.469374280 1.232445460 O2 O 0.707522190 0.206000630 0.924565220 O3 O 0.775316600 0.492612580 0.602850340 #END data_TH1_02681 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 3/4-y,1/4+x,1/4+z 3 -x,1/2-y,+z 4 1/4+y,1/4-x,1/4+z 5 1/2+x,1/2+y,1/2+z 6 1/4-y,3/4+x,3/4+z 7 1/2-x,-y,1/2+z 8 3/4+y,3/4-x,3/4+z 9 -x,-y,-z 10 1/4+y,3/4-x,3/4-z 11 +x,1/2+y,-z 12 3/4-y,3/4+x,3/4-z 13 1/2-x,1/2-y,1/2-z 14 3/4+y,1/4-x,1/4-z 15 1/2+x,+y,1/2-z 16 1/4-y,1/4+x,1/4-z _cell_length_a 17.2444 _cell_length_b 17.2444 _cell_length_c 41.2707 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.747287760 -0.033498370 0.041740720 C2 C 1.050779460 0.110494350 0.034968550 C3 C 0.652875440 0.041348190 -0.049863120 C4 C 0.896572380 -0.045825750 0.046291210 C5 C 0.969307830 -0.008743000 0.044421610 C6 C 0.585768360 -0.063529170 -0.092937400 C7 C 0.716363360 0.065969030 0.001280330 C8 C 0.621471910 0.071228070 -0.081010840 C9 C 0.974402680 0.070760360 0.037004520 C10 C 0.649030280 -0.038041260 -0.042109680 C11 C 1.108296030 -0.015744280 0.048212860 C12 C 0.905791590 0.112899100 0.031458450 C13 C 0.704656900 0.017318460 0.066276080 C14 C 0.678984420 -0.065732810 -0.012500740 C15 C 0.755124270 0.113512100 0.027986220 C16 C 0.834751670 0.076802270 0.033271570 C17 C 0.628797900 0.046446330 0.113528870 C18 C 0.830447790 -0.003069850 0.040743920 C19 C 0.665239340 -0.008330180 0.093242610 C20 C 0.712128470 -0.013897170 0.008769830 C21 C 0.594371850 0.184463920 0.127591580 C22 C 0.687094530 0.092892440 -0.027629160 C23 C 0.673291140 0.150581660 0.078646350 C24 C 0.708889730 0.097202580 0.058818410 C25 C 0.632572350 0.126162400 0.106378370 C26 C 0.552748560 0.074300040 0.160967450 C27 C 0.587616970 0.012025720 -0.101870330 C28 C 1.117244570 0.060459050 0.041196120 C29 C 0.554158400 0.151723500 0.155477920 N1 N 0.615323800 -0.088627320 -0.064039050 N2 N 1.036928600 -0.050065570 0.049859930 N3 N 0.588678260 0.022586170 0.140834850 H1 H 0.744003160 -0.095125350 0.047505070 H2 H 0.612633340 -0.145408490 -0.058441180 H3 H 0.893274750 -0.107210260 0.052031270 H4 H 1.033146760 -0.106947280 0.055161580 H5 H 0.911679260 0.174000530 0.025799150 H6 H 0.675725700 -0.127113060 -0.006748720 H7 H 0.758404650 0.175044490 0.022228000 H8 H 0.661974340 -0.069719880 0.098976250 H9 H 0.689156640 0.153646980 -0.034316330 H10 H 0.675117490 0.212341060 0.073810680 H11 H 0.586051340 -0.034481420 0.145904620 H12 H 0.525157030 0.191165050 0.171858800 H13 H 1.174499970 0.085919190 0.040069760 H14 H 0.563750780 0.030071210 -0.124902320 H15 H 1.156973590 -0.053816040 0.052913410 H16 H 0.560862540 -0.108327230 -0.108108860 H17 H 0.523180260 0.048911800 0.181550650 O1 O 0.624291330 0.140230210 -0.088218930 O2 O 0.596978610 0.254217790 0.121765360 O3 O 1.056436540 0.179754280 0.028523880 #END data_TH1_02682 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,+z 3 1/4-x,1/4+y,1/4+z 4 1/4+x,1/4-y,1/4+z 5 +x,1/2+y,1/2+z 6 -x,1/2-y,1/2+z 7 1/4-x,3/4+y,3/4+z 8 1/4+x,3/4-y,3/4+z 9 1/2+x,+y,1/2+z 10 1/2-x,-y,1/2+z 11 3/4-x,1/4+y,3/4+z 12 3/4+x,1/4-y,3/4+z 13 1/2+x,1/2+y,+z 14 1/2-x,1/2-y,+z 15 3/4-x,3/4+y,1/4+z 16 3/4+x,3/4-y,1/4+z _cell_length_a 35.9906 _cell_length_b 34.493 _cell_length_c 10.9223 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.598360950 0.280662760 0.620454750 C2 C 0.725993560 0.180366560 0.689253330 C3 C 0.654229220 0.387532570 0.529932590 C4 C 0.632403290 0.216386980 0.571052870 C5 C 0.663883040 0.192813880 0.590110970 C6 C 0.634664270 0.430452710 0.323522490 C7 C 0.644770410 0.331338910 0.658148650 C8 C 0.674670350 0.424110710 0.504340360 C9 C 0.692664860 0.204978690 0.668439620 C10 C 0.625597510 0.374659020 0.452138860 C11 C 0.697138220 0.133789430 0.548548450 C12 C 0.689622690 0.241071550 0.727661350 C13 C 0.585027140 0.287576950 0.751430530 C14 C 0.606395630 0.339930610 0.477303830 C15 C 0.651177570 0.303817850 0.765678160 C16 C 0.658919660 0.264117870 0.709165950 C17 C 0.541574840 0.290324210 0.918049890 C18 C 0.630211770 0.251556430 0.630277250 C19 C 0.549309670 0.282631770 0.793851490 C20 C 0.616071640 0.318739230 0.579285800 C21 C 0.562058600 0.311069430 1.128792350 C22 C 0.663480360 0.365242510 0.633445950 C23 C 0.606109410 0.307650680 0.951580590 C24 C 0.613709490 0.300158620 0.830388830 C25 C 0.569882920 0.302867890 0.997645400 C26 C 0.497587690 0.292876110 1.083599980 C27 C 0.662444430 0.444452260 0.394538910 C28 C 0.725768120 0.143759050 0.622617500 C29 C 0.523511100 0.305006190 1.164920890 N1 N 0.616556400 0.396655740 0.350337520 N2 N 0.666958430 0.157284570 0.531933900 N3 N 0.505949800 0.285647080 0.963639080 H1 H 0.576221310 0.270956940 0.559573210 H2 H 0.596060030 0.387389890 0.294799920 H3 H 0.610344790 0.206730810 0.510414920 H4 H 0.646332270 0.148639180 0.475922210 H5 H 0.712251040 0.249603250 0.787361970 H6 H 0.584341030 0.330251500 0.416686850 H7 H 0.673285220 0.313510210 0.826459810 H8 H 0.527262780 0.272966130 0.733182720 H9 H 0.685648530 0.375942860 0.691515410 H10 H 0.627279300 0.317345770 1.015190830 H11 H 0.485737220 0.276669460 0.906522440 H12 H 0.516024110 0.310485510 1.259246140 H13 H 0.749264320 0.124538100 0.633866310 H14 H 0.676237670 0.471283200 0.370875260 H15 H 0.696477040 0.106719630 0.498327350 H16 H 0.625202890 0.445156640 0.241627870 H17 H 0.468820090 0.288211780 1.108743580 O1 O 0.699722800 0.435817880 0.571036780 O2 O 0.586356530 0.322041220 1.199637300 O3 O 0.751386860 0.190464500 0.757162530 #END data_TH1_02683 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 +z,+x,+y 3 +y,+z,+x 4 -x,-y,-z 5 -z,-x,-y 6 -y,-z,-x _cell_length_a 22.9553 _cell_length_b 22.9553 _cell_length_c 22.9553 _cell_angle_alpha 117.5258 _cell_angle_beta 117.5258 _cell_angle_gamma 117.5258 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.373100910 0.913627970 0.210130960 C2 C 0.467078130 1.251732810 0.310192370 C3 C 0.340724360 0.771429460 -0.028064420 C4 C 0.510963820 1.137885420 0.373590990 C5 C 0.530655220 1.217124770 0.394035500 C6 C 0.480888780 0.776542840 0.023454920 C7 C 0.285137800 0.816707760 0.027403660 C8 C 0.324784340 0.720773800 -0.114247530 C9 C 0.447280770 1.169081830 0.289814900 C10 C 0.424515480 0.821018980 0.077391570 C11 C 0.654110230 1.422807700 0.540061430 C12 C 0.343722780 1.040595850 0.164582810 C13 C 0.234241830 0.799568110 0.114193040 C14 C 0.438866290 0.868786550 0.158472530 C15 C 0.217618960 0.822504370 0.015858620 C16 C 0.324358690 0.963119780 0.144447270 C17 C 0.058162240 0.640567750 0.026539820 C18 C 0.408794260 1.012561020 0.249952040 C19 C 0.189960460 0.746186390 0.123923610 C20 C 0.369599040 0.866235460 0.132976380 C21 C -0.166220330 0.478942460 -0.182383410 C22 C 0.271249130 0.770121630 -0.051632580 C23 C 0.021102950 0.646922030 -0.086341800 C24 C 0.149706660 0.750006060 0.008611070 C25 C -0.027040600 0.590290860 -0.079104800 C26 C -0.116780040 0.482141240 -0.059513850 C27 C 0.402001260 0.727583910 -0.079469140 C28 C 0.577580100 1.382631580 0.444157060 C29 C -0.203764360 0.429203330 -0.163553510 N1 N 0.492761870 0.822183680 0.100345450 N2 N 0.632501800 1.343615800 0.517170210 N3 N 0.010505420 0.584630080 0.033396340 H1 H 0.438281980 0.951828680 0.291569840 H2 H 0.552661120 0.857708750 0.175855070 H3 H 0.575868470 1.175898940 0.454683450 H4 H 0.692042330 1.377792360 0.591601050 H5 H 0.281293720 1.006524060 0.086418940 H6 H 0.503780670 0.906846810 0.239603250 H7 H 0.152542870 0.784365030 -0.065455850 H8 H 0.254909920 0.784254940 0.205051250 H9 H 0.207539520 0.731313030 -0.133579710 H10 H -0.046960280 0.605974110 -0.168888790 H11 H 0.071642990 0.620759780 0.109073210 H12 H -0.303833590 0.348129680 -0.235432980 H13 H 0.597204380 1.447610810 0.465371040 H14 H 0.394716220 0.692224260 -0.138458690 H15 H 0.736605140 1.519666990 0.640136910 H16 H 0.538978820 0.782388850 0.050779680 H17 H -0.142865180 0.446510810 -0.043886040 O1 O 0.252235790 0.677174850 -0.206655680 O2 O -0.242052260 0.433692020 -0.275277200 O3 O 0.395477320 1.211646530 0.220590370 #END data_TH1_02684 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 3/4-y,1/4+x,1/4+z 3 -x,1/2-y,+z 4 1/4+y,1/4-x,1/4+z 5 1/2+x,1/2+y,1/2+z 6 1/4-y,3/4+x,3/4+z 7 1/2-x,-y,1/2+z 8 3/4+y,3/4-x,3/4+z 9 -x,-y,-z 10 1/4+y,3/4-x,3/4-z 11 +x,1/2+y,-z 12 3/4-y,3/4+x,3/4-z 13 1/2-x,1/2-y,1/2-z 14 3/4+y,1/4-x,1/4-z 15 1/2+x,+y,1/2-z 16 1/4-y,1/4+x,1/4-z _cell_length_a 28.1472 _cell_length_b 28.1472 _cell_length_c 15.2528 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.368867730 0.424688930 0.536397400 C2 C 0.362064930 0.462200300 0.162737720 C3 C 0.499005220 0.344064500 0.549761090 C4 C 0.359880950 0.485021670 0.409271560 C5 C 0.358429010 0.492715490 0.317965110 C6 C 0.570514710 0.367117760 0.668822270 C7 C 0.421457080 0.360177550 0.488824170 C8 C 0.542929540 0.314715030 0.550755770 C9 C 0.363539380 0.454521330 0.259156250 C10 C 0.493370220 0.382688040 0.607440400 C11 C 0.350396470 0.546630480 0.196551420 C12 C 0.370140330 0.408423140 0.292726070 C13 C 0.330509310 0.386840650 0.548319810 C14 C 0.451563720 0.410272770 0.605933740 C15 C 0.378409080 0.353488910 0.429090800 C16 C 0.371568670 0.400847340 0.381820930 C17 C 0.261321130 0.350130250 0.610737270 C18 C 0.366386640 0.439514250 0.440163690 C19 C 0.293905750 0.388152680 0.608172400 C20 C 0.416248180 0.398868190 0.547104430 C21 C 0.231913860 0.271085510 0.555160590 C22 C 0.462284470 0.333292710 0.490390490 C23 C 0.303833000 0.311066340 0.492632010 C24 C 0.335670670 0.348143780 0.490037890 C25 C 0.266057040 0.311383680 0.553064160 C26 C 0.191956010 0.313999870 0.674213910 C27 C 0.578178760 0.329543470 0.615180910 C28 C 0.355072180 0.511495600 0.136493130 C29 C 0.194485990 0.275708790 0.620637830 N1 N 0.529569290 0.393203640 0.665791990 N2 N 0.351949060 0.538042740 0.284736010 N3 N 0.224113190 0.350342390 0.670144300 H1 H 0.364870230 0.454536070 0.581379660 H2 H 0.525461420 0.420855130 0.707004620 H3 H 0.355902110 0.514741880 0.454100110 H4 H 0.348303020 0.565319490 0.326935170 H5 H 0.373965510 0.379784040 0.245737870 H6 H 0.447566330 0.440006120 0.650727040 H7 H 0.382404360 0.323687590 0.384176140 H8 H 0.289935900 0.417886520 0.652972880 H9 H 0.467712910 0.303338470 0.446859400 H10 H 0.306500870 0.280726690 0.449135760 H11 H 0.220792770 0.378102380 0.711350260 H12 H 0.168501130 0.247523510 0.625467770 H13 H 0.353688240 0.519429890 0.067159410 H14 H 0.610956290 0.309607590 0.619165950 H15 H 0.345171990 0.583452440 0.178304150 H16 H 0.596280130 0.378659490 0.717080530 H17 H 0.164413370 0.318056640 0.723242440 O1 O 0.548521400 0.280907220 0.500979250 O2 O 0.235446040 0.236975950 0.505442450 O3 O 0.366466080 0.429367890 0.110396780 #END data_TH1_02685 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,-y,1/2-z 3 -x,1/2+y,1/2-z 4 1/2-x,1/2-y,+z 5 -x,-y,-z 6 1/2-x,+y,1/2+z 7 +x,1/2-y,1/2+z 8 1/2+x,1/2+y,-z _cell_length_a 46.6287 _cell_length_b 13.3147 _cell_length_c 10.5481 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.090677710 0.183606110 0.034308820 C2 C 0.100261290 -0.163890550 0.363083360 C3 C 0.024525670 0.079572430 -0.219647590 C4 C 0.091601230 0.109381230 0.261226900 C5 C 0.094013110 0.023104650 0.338002380 C6 C -0.023823490 0.195712230 -0.271262460 C7 C 0.069633930 0.059395490 -0.109993410 C8 C 0.002577770 0.038989650 -0.308171410 C9 C 0.097690290 -0.072372720 0.283085630 C10 C 0.021131760 0.174458560 -0.162777460 C11 C 0.095059350 -0.051224700 0.545745410 C12 C 0.098930350 -0.080672980 0.150199780 C13 C 0.117828010 0.176668140 -0.046271490 C14 C 0.042083160 0.212205470 -0.078991040 C15 C 0.097458470 0.007994640 -0.069546600 C16 C 0.096579080 0.003449920 0.075117800 C17 C 0.161499780 0.233643590 -0.143157080 C18 C 0.092894940 0.098889040 0.131476420 C19 C 0.137451510 0.252415620 -0.065659290 C20 C 0.065964210 0.154801090 -0.053527680 C21 C 0.190712570 0.118307840 -0.281847060 C22 C 0.049163450 0.022676920 -0.191750870 C23 C 0.145011380 0.063085240 -0.178334750 C24 C 0.121526510 0.081272630 -0.102730670 C25 C 0.165437330 0.138982780 -0.199939640 C26 C 0.205169320 0.292275190 -0.239272000 C27 C -0.021871960 0.105142550 -0.329084010 C28 C 0.098624670 -0.145150270 0.499024470 C29 C 0.210226220 0.203010230 -0.296646250 N1 N -0.003137490 0.230275780 -0.190409770 N2 N 0.092793790 0.031036180 0.468801540 N3 N 0.181635090 0.308192840 -0.164600080 H1 H 0.087833910 0.257221010 0.077844740 H2 H -0.005521780 0.298150400 -0.149612210 H3 H 0.088767500 0.182720950 0.304553050 H4 H 0.090159950 0.099426110 0.507892200 H5 H 0.101772990 -0.155224210 0.110861520 H6 H 0.039259570 0.285527320 -0.035603570 H7 H 0.100295650 -0.065510150 -0.113016400 H8 H 0.134611490 0.325735240 -0.022286980 H9 H 0.051140700 -0.050064740 -0.237068890 H10 H 0.148658380 -0.008955110 -0.223412120 H11 H 0.178774600 0.375869490 -0.123876620 H12 H 0.229044530 0.192759510 -0.355177200 H13 H 0.100346320 -0.208733950 0.562379040 H14 H -0.038599750 0.079898100 -0.392566020 H15 H 0.093799300 -0.035836340 0.646427560 H16 H -0.041820260 0.245876120 -0.285631470 H17 H 0.219419300 0.356043870 -0.249154980 O1 O 0.005141490 -0.043576780 -0.358682520 O2 O 0.194523070 0.036285440 -0.332232650 O3 O 0.103467820 -0.247798910 0.317008170 #END data_TH1_02686 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 3/4-y,1/4+x,1/4+z 3 -x,1/2-y,+z 4 1/4+y,1/4-x,1/4+z 5 1/2+x,1/2+y,1/2+z 6 1/4-y,3/4+x,3/4+z 7 1/2-x,-y,1/2+z 8 3/4+y,3/4-x,3/4+z 9 -x,-y,-z 10 1/4+y,3/4-x,3/4-z 11 +x,1/2+y,-z 12 3/4-y,3/4+x,3/4-z 13 1/2-x,1/2-y,1/2-z 14 3/4+y,1/4-x,1/4-z 15 1/2+x,+y,1/2-z 16 1/4-y,1/4+x,1/4-z _cell_length_a 22.5544 _cell_length_b 22.5544 _cell_length_c 23.5827 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.539800780 0.443391630 0.188188910 C2 C 0.283061410 0.431130750 0.181276980 C3 C 0.562895450 0.550118120 0.338370520 C4 C 0.444326200 0.380057720 0.180819930 C5 C 0.381841620 0.378893080 0.179290860 C6 C 0.638950970 0.515293900 0.425385090 C7 C 0.519086130 0.530831660 0.246749180 C8 C 0.568699190 0.589103470 0.388917790 C9 C 0.348968240 0.431806650 0.182849100 C10 C 0.594937310 0.496744750 0.334210050 C11 C 0.291290390 0.323017010 0.172680320 C12 C 0.379333710 0.486047940 0.187972760 C13 C 0.554118970 0.486536460 0.140167650 C14 C 0.589097850 0.460122450 0.286076690 C15 C 0.480075510 0.541817560 0.194846680 C16 C 0.440316490 0.487269480 0.189474370 C17 C 0.601976010 0.521620510 0.055620290 C18 C 0.472796820 0.433810660 0.185858490 C19 C 0.593879180 0.477023310 0.096798220 C20 C 0.551520470 0.477347560 0.243102530 C21 C 0.578122500 0.622436240 0.015524020 C22 C 0.524843260 0.566521030 0.293758880 C23 C 0.529642140 0.583501490 0.103528060 C24 C 0.521684430 0.540025330 0.143757250 C25 C 0.569956490 0.575087000 0.058701530 C26 C 0.650443250 0.555879230 -0.029099040 C27 C 0.609441720 0.567130440 0.432040930 C28 C 0.257057310 0.372240800 0.175905560 C29 C 0.621084020 0.608262480 -0.028606790 N1 N 0.632348880 0.480718430 0.378181020 N2 N 0.351836170 0.325579980 0.174264870 N3 N 0.641623310 0.513467290 0.011461230 H1 H 0.564837140 0.402131550 0.185400640 H2 H 0.655233690 0.442509950 0.375114430 H3 H 0.469281270 0.338969770 0.178045590 H4 H 0.375447170 0.287772960 0.171728570 H5 H 0.352747110 0.525990550 0.190624170 H6 H 0.614027030 0.419020310 0.283280950 H7 H 0.455076620 0.583014680 0.197635330 H8 H 0.618813160 0.435921700 0.094035370 H9 H 0.500801740 0.607871950 0.298250490 H10 H 0.505681120 0.625146400 0.104705540 H11 H 0.664487580 0.475176420 0.009339910 H12 H 0.629042370 0.640932730 -0.061304300 H13 H 0.209252170 0.368755460 0.174538090 H14 H 0.615610130 0.593496450 0.469891680 H15 H 0.272774990 0.278902870 0.168670740 H16 H 0.669393550 0.498257240 0.456952830 H17 H 0.682512430 0.544562880 -0.061531360 O1 O 0.541130860 0.635799080 0.393347690 O2 O 0.550638340 0.669365720 0.017480440 O3 O 0.253605210 0.476781810 0.184340120 #END data_TH1_02687 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 +z,+x,+y 3 +y,+z,+x 4 -x,-y,-z 5 -z,-x,-y 6 -y,-z,-x _cell_length_a 22.1679 _cell_length_b 22.1679 _cell_length_c 22.1679 _cell_angle_alpha 116.5873 _cell_angle_beta 116.5873 _cell_angle_gamma 116.5873 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.605862810 0.785950850 0.346879370 C2 C 0.706119760 0.876860390 0.176302910 C3 C 0.394175980 0.435809020 0.101091600 C4 C 0.755858330 0.916700630 0.386515740 C5 C 0.776769540 0.935819600 0.341808260 C6 C 0.438154220 0.367440240 0.171608280 C7 C 0.444328320 0.585658640 0.150091930 C8 C 0.317640640 0.313692520 0.011629610 C9 C 0.685122830 0.857600380 0.224425570 C10 C 0.486953440 0.515664880 0.218952310 C11 C 0.910991340 1.052869740 0.372030110 C12 C 0.572026690 0.759778820 0.152025640 C13 C 0.518884730 0.772587220 0.309869050 C14 C 0.558966000 0.631249070 0.303047000 C15 C 0.434962850 0.640053960 0.129594270 C16 C 0.551455260 0.740976540 0.195508430 C17 C 0.437368770 0.806895630 0.331820070 C18 C 0.644265110 0.820208170 0.313555450 C19 C 0.525277900 0.829116500 0.379730790 C20 C 0.537200420 0.664977510 0.268163750 C21 C 0.251201260 0.704044400 0.162912140 C22 C 0.374130280 0.472880390 0.068134810 C23 C 0.340285070 0.671753430 0.145208790 C24 C 0.426003610 0.693328900 0.191819660 C25 C 0.344406890 0.728174210 0.214398350 C26 C 0.357253240 0.842538530 0.355738810 C27 C 0.347564900 0.286371930 0.056957220 C28 C 0.826826990 0.981111370 0.260100960 C29 C 0.265575590 0.767920540 0.243586760 N1 N 0.506468900 0.478930280 0.251123040 N2 N 0.887978060 1.031994880 0.412842500 N3 N 0.441188450 0.862281800 0.399696160 H1 H 0.677504070 0.847107680 0.437963360 H2 H 0.572901600 0.536215010 0.335503390 H3 H 0.827193780 0.977593810 0.477236130 H4 H 0.953423410 1.087845220 0.496803160 H5 H 0.503375360 0.701214270 0.062088750 H6 H 0.630336430 0.692196190 0.393783480 H7 H 0.363431160 0.578985150 0.038646220 H8 H 0.596645850 0.890022440 0.470452290 H9 H 0.302016110 0.409308540 -0.023265270 H10 H 0.267585700 0.611649900 0.055152230 H11 H 0.507784510 0.918574380 0.483692620 H12 H 0.200572800 0.754153660 0.211394450 H13 H 0.847800710 1.000000910 0.230438400 H14 H 0.295130180 0.198865050 -0.003814380 H15 H 1.001124270 1.130707720 0.435528430 H16 H 0.461700130 0.348764530 0.206886350 H17 H 0.369394450 0.890755730 0.416943490 O1 O 0.236331440 0.242772320 -0.091557160 O2 O 0.169420390 0.635684340 0.060721710 O3 O 0.627379030 0.809656390 0.074202280 #END data_TH1_02688 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,+y,1/2-z 4 1/2-x,1/2-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,-y,1/2+z 8 1/2+x,1/2+y,1/2-z _cell_length_a 35.6461 _cell_length_b 11.9415 _cell_length_c 13.2272 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.125455260 0.423945100 0.213069590 C2 C 0.091679240 -0.048092580 0.164645590 C3 C 0.054967160 0.561633550 -0.021079610 C4 C 0.105367980 0.235177500 0.292851790 C5 C 0.097377820 0.120706020 0.278037330 C6 C 0.005626540 0.737481070 0.018010620 C7 C 0.101998430 0.432075170 0.038919310 C8 C 0.031514520 0.604962140 -0.105422790 C9 C 0.100033530 0.072526330 0.181188790 C10 C 0.052485210 0.607913270 0.076553990 C11 C 0.078840830 -0.057365480 0.346714730 C12 C 0.110791420 0.140236400 0.099083060 C13 C 0.164817650 0.433528630 0.168224980 C14 C 0.074863640 0.566177720 0.155966410 C15 C 0.130569950 0.336929660 0.033297850 C16 C 0.118598960 0.251976900 0.113399160 C17 C 0.229986670 0.484025410 0.162100730 C18 C 0.115826620 0.299313360 0.211051370 C19 C 0.195460900 0.482004610 0.214088250 C20 C 0.099234160 0.479307840 0.136613530 C21 C 0.269416710 0.438894380 0.009245860 C22 C 0.080136050 0.472920140 -0.038497300 C23 C 0.201338210 0.388310720 0.019924040 C24 C 0.167617990 0.386267530 0.070548350 C25 C 0.233154980 0.437256200 0.064802410 C26 C 0.295199800 0.535391580 0.157566050 C27 C 0.006646550 0.696783820 -0.077528300 C28 C 0.080853750 -0.108861240 0.255641010 C29 C 0.300145450 0.491942340 0.063924120 N1 N 0.027689780 0.695207590 0.093465790 N2 N 0.086775550 0.053869820 0.358689160 N3 N 0.261344590 0.532145780 0.206070990 H1 H 0.123309490 0.460422490 0.288428450 H2 H 0.025960120 0.728196850 0.163383470 H3 H 0.103232950 0.271545960 0.367901690 H4 H 0.084891400 0.088520560 0.427919410 H5 H 0.112570070 0.100632110 0.025497810 H6 H 0.072735680 0.602485650 0.231041730 H7 H 0.132709500 0.300508940 -0.041948280 H8 H 0.193313390 0.518338070 0.289149400 H9 H 0.081384870 0.439129810 -0.114485710 H10 H 0.204697820 0.353040360 -0.055044460 H11 H 0.259013480 0.565561860 0.275696030 H12 H 0.327284830 0.495820150 0.027531810 H13 H 0.074399690 -0.197016790 0.248617040 H14 H -0.011165300 0.732019680 -0.135578090 H15 H 0.070857440 -0.101128750 0.415140940 H16 H -0.012661360 0.805644720 0.040150960 H17 H 0.317691420 0.575113060 0.199352420 O1 O 0.033262890 0.565717030 -0.191063550 O2 O 0.272746390 0.398591060 -0.075650520 O3 O 0.093821710 -0.091651200 0.080788040 #END data_TH1_02689 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 14.0137 _cell_length_b 16.0183 _cell_length_c 31.7997 _cell_angle_alpha 90.0 _cell_angle_beta 114.853 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.133816600 0.286520410 0.936614980 C2 C -0.295384360 0.167876870 0.841840310 C3 C 0.075199020 0.540480890 0.964333590 C4 C -0.007384130 0.175699070 0.928599390 C5 C -0.112413870 0.148892670 0.904692730 C6 C 0.174287610 0.609140960 1.052814170 C7 C 0.047870940 0.422750910 0.913087870 C8 C 0.051281810 0.628451970 0.971373970 C9 C -0.184431130 0.195528260 0.867314440 C10 C 0.146206070 0.492506580 1.001335840 C11 C -0.247662640 0.048575000 0.895165990 C12 C -0.150200070 0.269467930 0.854065130 C13 C 0.168063820 0.295898330 0.897154820 C14 C 0.168311750 0.409148350 0.994260720 C15 C 0.002253370 0.373854550 0.867646560 C16 C -0.047722340 0.295728460 0.877359030 C17 C 0.278081730 0.277723280 0.856840660 C18 C 0.023804590 0.248310190 0.914834150 C19 C 0.257908770 0.263220540 0.896088050 C20 C 0.119340790 0.375260980 0.950543350 C21 C 0.228018860 0.340565110 0.777707190 C22 C 0.026394480 0.504101160 0.920057560 C23 C 0.116432770 0.357430810 0.821391180 C24 C 0.096618280 0.343343280 0.859669280 C25 C 0.207578090 0.324860190 0.819278400 C26 C 0.389441300 0.258756620 0.817090250 C27 C 0.106867360 0.658648330 1.018753520 C28 C -0.320817480 0.090468140 0.858964850 C29 C 0.324930000 0.303505990 0.779832430 N1 N 0.194111020 0.528477350 1.044869340 N2 N -0.146334590 0.076165130 0.917659460 N3 N 0.367719010 0.245756340 0.854665590 H1 H 0.188965870 0.249912170 0.965527600 H2 H 0.244893080 0.494036050 1.071295370 H3 H 0.047573350 0.139254560 0.957401330 H4 H -0.094672240 0.042896710 0.944416080 H5 H -0.207554430 0.303954260 0.825159370 H6 H 0.223238890 0.372659960 1.023049600 H7 H -0.052815110 0.410410690 0.838780020 H8 H 0.312828970 0.226763380 0.924894390 H9 H -0.027866720 0.542683400 0.892300790 H10 H 0.063735430 0.393454640 0.791915240 H11 H 0.418058710 0.212047270 0.881582170 H12 H 0.344300420 0.312698710 0.750627780 H13 H -0.400366630 0.067027580 0.841883290 H14 H 0.092831040 0.722223320 1.026139510 H15 H -0.265084570 -0.009025210 0.908367240 H16 H 0.216289050 0.630473400 1.088210930 H17 H 0.461753070 0.230756890 0.819293130 O1 O -0.010412220 0.671295970 0.939559720 O2 O 0.167528900 0.381524380 0.744611720 O3 O -0.359372050 0.207681200 0.809172860 #END data_TH1_02690 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,1/2+z 3 1/2-x,+y,1/2+z 4 1/2+x,-y,+z _cell_length_a 27.6164 _cell_length_b 10.4399 _cell_length_c 13.1913 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.154772290 0.214073310 0.694184220 C2 C 0.176741080 0.730354930 0.849817080 C3 C 0.053977100 0.062849700 0.913478800 C4 C 0.153783860 0.458842650 0.662283270 C5 C 0.159410300 0.582859870 0.702942190 C6 C -0.030588770 -0.061769830 0.853617330 C7 C 0.127874180 0.172663150 0.868312300 C8 C 0.020880140 0.013090490 0.993200740 C9 C 0.170716770 0.600041160 0.806089540 C10 C 0.043122520 0.047756190 0.809915320 C11 C 0.159096380 0.811240410 0.679107790 C12 C 0.176347440 0.491573970 0.868317670 C13 C 0.202592480 0.150808470 0.723878510 C14 C 0.074773730 0.095307070 0.734961520 C15 C 0.175666330 0.243231000 0.885087830 C16 C 0.170867540 0.370461060 0.828766840 C17 C 0.276006560 0.031359230 0.699775620 C18 C 0.159515980 0.354543210 0.725051480 C19 C 0.232999010 0.084168610 0.660131190 C20 C 0.116545570 0.156860470 0.764575470 C21 C 0.333013480 -0.008858050 0.845575720 C22 C 0.096940490 0.126185730 0.941363150 C23 C 0.255961160 0.115008860 0.866152730 C24 C 0.213968830 0.166611310 0.827593440 C25 C 0.287762940 0.046401780 0.802911040 C26 C 0.349332320 -0.088541370 0.673937120 C27 C -0.022305220 -0.050461220 0.954421660 C28 C 0.169954780 0.834410990 0.777542270 C29 C 0.362767860 -0.077581040 0.772303230 N1 N 0.000814500 -0.014611020 0.782706050 N2 N 0.153879650 0.689784110 0.641894300 N3 N 0.307370030 -0.036216250 0.637723770 H1 H 0.146011410 0.201851080 0.614159240 H2 H -0.006879870 -0.025305470 0.708559480 H3 H 0.145055900 0.446625690 0.582577300 H4 H 0.145787020 0.677266090 0.568113270 H5 H 0.185042030 0.508029740 0.947386350 H6 H 0.066062040 0.083155250 0.655241440 H7 H 0.184410110 0.255435710 0.964993570 H8 H 0.224260180 0.072004510 0.580425380 H9 H 0.104254610 0.136250580 1.021705450 H10 H 0.266045480 0.124886730 0.945184160 H11 H 0.298885660 -0.046863470 0.563951620 H12 H 0.396194330 -0.120074450 0.798652100 H13 H 0.173843540 0.931621610 0.804693720 H14 H -0.047853320 -0.088783280 1.008659550 H15 H 0.153929720 0.887291330 0.624308220 H16 H -0.062459690 -0.108657350 0.823389070 H17 H 0.370962080 -0.139219630 0.618408370 O1 O 0.029696040 0.025326190 1.083889290 O2 O 0.343898360 0.003177870 0.935290730 O3 O 0.186582430 0.747331320 0.939560130 #END data_TH1_02691 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 10.4703 _cell_length_b 25.1959 _cell_length_c 12.7021 _cell_angle_alpha 90.0 _cell_angle_beta 80.3601 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.627428590 0.837582260 0.816160200 C2 C 0.810278830 0.640478690 0.974004720 C3 C 0.728297470 0.946202450 1.051628750 C4 C 0.763060950 0.751552310 0.780013480 C5 C 0.805476680 0.703978100 0.821367810 C6 C 0.867711290 1.038776720 0.992337560 C7 C 0.628379810 0.865879170 1.000767320 C8 C 0.759668660 0.981834630 1.137073150 C9 C 0.766183310 0.690540960 0.929496280 C10 C 0.767741890 0.958646960 0.943026960 C11 C 0.929352390 0.623310030 0.793869930 C12 C 0.683800360 0.725287370 0.996014890 C13 C 0.480451580 0.832741460 0.846718720 C14 C 0.737440420 0.924571800 0.862669450 C15 C 0.553412940 0.813668520 1.016311520 C16 C 0.642310370 0.771737680 0.955792820 C17 C 0.258608130 0.833875220 0.820469260 C18 C 0.682482630 0.784757050 0.847054110 C19 C 0.391527400 0.839799130 0.779402110 C20 C 0.668564550 0.878844890 0.892004110 C21 C 0.077294880 0.814593670 0.972803760 C22 C 0.658036830 0.899185330 1.079088580 C23 C 0.310394880 0.813980310 0.995398350 C24 C 0.440164130 0.819748910 0.955457470 C25 C 0.217198980 0.820943090 0.928594660 C26 C 0.037112340 0.835235060 0.792399100 C27 C 0.832713930 1.029153980 1.098147520 C28 C 0.895197920 0.608043550 0.896984650 C29 C -0.009140520 0.822846930 0.895495890 N1 N 0.836877230 1.004943630 0.916248970 N2 N 0.886577950 0.669711990 0.756105600 N3 N 0.166671180 0.840708590 0.754920530 H1 H 0.658460690 0.847607850 0.732258720 H2 H 0.865001760 1.013770130 0.838491810 H3 H 0.793951390 0.761554480 0.696446990 H4 H 0.914578100 0.679407480 0.678764120 H5 H 0.655314060 0.713805340 1.078866530 H6 H 0.768330920 0.934541770 0.779086930 H7 H 0.522436540 0.803659910 1.100088090 H8 H 0.422469580 0.849788670 0.695835530 H9 H 0.629081820 0.890740210 1.163388790 H10 H 0.275387910 0.804048110 1.078239840 H11 H 0.196518330 0.849961310 0.677580010 H12 H -0.112214970 0.818798030 0.922728240 H13 H 0.930658490 0.571090740 0.924445150 H14 H 0.858580710 1.056695020 1.156413260 H15 H 0.992317470 0.599739370 0.735503030 H16 H 0.921979910 1.073708440 0.961915380 H17 H -0.025595580 0.841511280 0.733823990 O1 O 0.726174640 0.971675050 1.232203890 O2 O 0.039248620 0.803344760 1.066851470 O3 O 0.777129410 0.628065590 1.068060120 #END data_TH1_02692 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,+y,1/2-z 4 1/2-x,1/2-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,-y,1/2+z 8 1/2+x,1/2+y,1/2-z _cell_length_a 25.8516 _cell_length_b 12.1575 _cell_length_c 21.3775 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.115289760 0.328953330 0.543971510 C2 C 0.207836650 -0.105536930 0.547825260 C3 C 0.187331920 0.469144630 0.707598420 C4 C 0.164573520 0.174071010 0.485944900 C5 C 0.186640600 0.068122380 0.488725260 C6 C 0.236589810 0.672962780 0.703259860 C7 C 0.139820380 0.325487810 0.654776030 C8 C 0.211334850 0.512472620 0.765812430 C9 C 0.184704110 0.006280940 0.544335420 C10 C 0.189259910 0.529188780 0.651354670 C11 C 0.232350040 -0.079221410 0.437946350 C12 C 0.160400800 0.051654690 0.597284710 C13 C 0.059972610 0.306708170 0.565689530 C14 C 0.166359810 0.487314620 0.596434000 C15 C 0.111196460 0.216341980 0.647325820 C16 C 0.138844410 0.155049110 0.594658020 C17 C -0.032829980 0.312909890 0.562279530 C18 C 0.141052680 0.216282060 0.538519480 C19 C 0.015468660 0.340369710 0.535914790 C20 C 0.142030060 0.386623370 0.598603640 C21 C -0.086325660 0.222577640 0.646417800 C22 C 0.162190690 0.366489100 0.708334360 C23 C 0.010544430 0.218794900 0.647505810 C24 C 0.057718170 0.245525610 0.621843490 C25 C -0.035615500 0.252020220 0.618175410 C26 C -0.125726510 0.320146330 0.557947880 C27 C 0.236115320 0.619450540 0.758827020 C28 C 0.231820300 -0.142951510 0.489909630 C29 C -0.131111320 0.261840140 0.611541170 N1 N 0.214030100 0.630186680 0.650774180 N2 N 0.210594010 0.023265070 0.436697700 N3 N -0.078320980 0.345503940 0.533523790 H1 H 0.117007840 0.376161330 0.500646590 H2 H 0.215362650 0.673010650 0.610478960 H3 H 0.166277720 0.221122830 0.442799960 H4 H 0.211937330 0.067662200 0.396957510 H5 H 0.159560940 0.001969860 0.639377590 H6 H 0.168061700 0.534308270 0.553268370 H7 H 0.109484780 0.169208500 0.690586570 H8 H 0.017193600 0.387397760 0.492762680 H9 H 0.161374240 0.322302770 0.752366240 H10 H 0.007087750 0.172030590 0.690476400 H11 H -0.076236700 0.389067040 0.493532530 H12 H -0.169158660 0.243095270 0.629681530 H13 H 0.249370250 -0.223702890 0.489418000 H14 H 0.254312870 0.655463000 0.799519990 H15 H 0.249974030 -0.105618040 0.394497760 H16 H 0.254803850 0.752482360 0.697170230 H17 H -0.158538160 0.349995540 0.531399950 O1 O 0.210078300 0.461355260 0.815305690 O2 O -0.089566080 0.169574090 0.695131350 O3 O 0.206561400 -0.160734360 0.595879590 #END data_TH1_02693 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,-z _cell_length_a 39.1818 _cell_length_b 9.0279 _cell_length_c 11.4928 _cell_angle_alpha 90.0 _cell_angle_beta 48.9989 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.134803290 1.093729350 0.503019950 C2 C 0.081580300 0.514218240 0.452775860 C3 C 0.273532250 1.003638730 0.284766680 C4 C 0.098625450 0.933014400 0.422135730 C5 C 0.086182800 0.790277010 0.411821970 C6 C 0.343902890 1.183805470 0.049806910 C7 C 0.193641100 0.948425020 0.469353960 C8 C 0.320545170 0.965991060 0.214751090 C9 C 0.094553670 0.665287030 0.463059290 C10 C 0.264467430 1.127312790 0.234217050 C11 C 0.053066050 0.633930710 0.339458970 C12 C 0.115563160 0.684616800 0.524879030 C13 C 0.111148460 1.102571110 0.673894020 C14 C 0.219753680 1.161985620 0.301454180 C15 C 0.150654870 0.864506480 0.598519740 C16 C 0.127732170 0.823843680 0.535029160 C17 C 0.064586360 1.207499840 0.928081910 C18 C 0.119130020 0.948438530 0.483167410 C19 C 0.083951010 1.216464090 0.772877020 C20 C 0.185002510 1.072946150 0.417524400 C21 C 0.052640980 1.073448530 1.144725520 C22 C 0.237303550 0.914757010 0.403599620 C23 C 0.100815250 0.969499530 0.877386310 C24 C 0.119745760 0.978062910 0.725864960 C25 C 0.072875300 1.084127980 0.981314470 C26 C 0.017824590 1.314639220 1.181766530 C27 C 0.354930530 1.066597860 0.093014870 C28 C 0.060144140 0.509250850 0.386595210 C29 C 0.024428210 1.199195780 1.240320010 N1 N 0.300189970 1.214572790 0.117248480 N2 N 0.065512010 0.770906390 0.351004500 N3 N 0.037080300 1.320143960 1.030619450 H1 H 0.128160210 1.189817600 0.462980130 H2 H 0.293625900 1.303012440 0.081260280 H3 H 0.092015900 1.028754560 0.382262080 H4 H 0.059557230 0.860494020 0.314405250 H5 H 0.121542950 0.586186500 0.563284410 H6 H 0.213120580 1.257685460 0.261608400 H7 H 0.157291120 0.768561740 0.638487320 H8 H 0.077343260 1.312164350 0.732954790 H9 H 0.245405380 0.820354500 0.439908610 H10 H 0.106538260 0.876045180 0.921946540 H11 H 0.031195490 1.408317440 0.992280100 H12 H 0.008723600 1.198094900 1.360432990 H13 H 0.049911910 0.402460630 0.375925200 H14 H 0.389840120 1.045178010 0.037410400 H15 H 0.037189390 0.632431340 0.290042510 H16 H 0.368975810 1.259742170 -0.040376630 H17 H -0.003017960 1.409014200 1.250992610 O1 O 0.329143770 0.858617900 0.257193900 O2 O 0.059471590 0.966825570 1.193349480 O3 O 0.088603570 0.403857840 0.496777950 #END data_TH1_02694 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 31.6108 _cell_length_b 19.4698 _cell_length_c 13.8299 _cell_angle_alpha 90.0 _cell_angle_beta 47.5006 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.245535480 0.519475380 0.964157690 C2 C 0.342095510 0.269089220 0.973537460 C3 C 0.372853420 0.665246960 0.863189880 C4 C 0.278005750 0.393526940 0.888787900 C5 C 0.301616940 0.333607150 0.893503910 C6 C 0.423160400 0.758094010 0.657627400 C7 C 0.306305550 0.572332450 0.994505730 C8 C 0.416442090 0.714060330 0.833867200 C9 C 0.317162900 0.331984120 0.967814240 C10 C 0.357093100 0.665575710 0.789282400 C11 C 0.332691360 0.216511960 0.827582870 C12 C 0.308826630 0.391090050 1.037541760 C13 C 0.194849960 0.533518020 1.109617040 C14 C 0.315702820 0.619061370 0.817966700 C15 C 0.273919330 0.517809350 1.102230450 C16 C 0.285790080 0.449618200 1.033048960 C17 C 0.097233580 0.558170890 1.303759600 C18 C 0.270357390 0.450561910 0.958053600 C19 C 0.139150350 0.546087860 1.167510810 C20 C 0.290863360 0.573205830 0.919528510 C21 C 0.068156880 0.570091380 1.523409330 C22 C 0.346709270 0.617770910 0.966372220 C23 C 0.169271170 0.544421300 1.317667390 C24 C 0.210239600 0.532620940 1.184699250 C25 C 0.111989270 0.557419770 1.379655620 C26 C -0.000771550 0.582887410 1.496937010 C27 C 0.440231760 0.760477020 0.724820890 C28 C 0.348536260 0.211537510 0.897080200 C29 C 0.010552970 0.582886920 1.575507850 N1 N 0.382897090 0.712355200 0.687796620 N2 N 0.309883610 0.275367490 0.824962190 N3 N 0.040829050 0.570984070 1.365030370 H1 H 0.233639600 0.520174600 0.906273180 H2 H 0.371554670 0.712500550 0.635043010 H3 H 0.266152370 0.394246030 0.831139480 H4 H 0.298732420 0.276645120 0.771849120 H5 H 0.321238710 0.388187170 1.093803650 H6 H 0.303840320 0.619738990 0.760335560 H7 H 0.285801620 0.517112630 1.160018730 H8 H 0.127316220 0.546785270 1.109823720 H9 H 0.359774650 0.618828690 1.021407720 H10 H 0.179246560 0.544197320 1.378820510 H11 H 0.030366980 0.571498050 1.310533860 H12 H -0.023297160 0.592485780 1.679539750 H13 H 0.366461830 0.164251690 0.897183100 H14 H 0.472189880 0.797264820 0.698563160 H15 H 0.337143350 0.174311180 0.770226000 H16 H 0.440344160 0.792155830 0.576353620 H17 H -0.043288890 0.592287200 1.533861150 O1 O 0.430772360 0.714568650 0.897143870 O2 O 0.080171060 0.569673230 1.591271770 O3 O 0.355939580 0.266658890 1.037726950 #END data_TH1_02695 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,1/2+y,1/2-z 4 1/2-x,-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,1/2-y,1/2+z 8 1/2+x,+y,1/2-z _cell_length_a 22.4037 _cell_length_b 13.4836 _cell_length_c 29.9849 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.360986150 0.851599720 0.024522740 C2 C 0.247904440 0.652128790 -0.124555280 C3 C 0.533005640 0.707934940 0.022326640 C4 C 0.302611890 0.862412100 -0.049871820 C5 C 0.275599930 0.811234190 -0.085568860 C6 C 0.638666970 0.817088800 0.023032630 C7 C 0.425216950 0.704366230 0.022724070 C8 C 0.590720030 0.653497280 0.021534700 C9 C 0.276246550 0.706908410 -0.087082890 C10 C 0.531363190 0.812256470 0.023414610 C11 C 0.221434030 0.815425080 -0.154787860 C12 C 0.304277940 0.654162500 -0.052422890 C13 C 0.330310610 0.804588920 0.064814300 C14 C 0.476378830 0.863106980 0.024165440 C15 C 0.362802820 0.658744370 0.022508850 C16 C 0.330666480 0.703987450 -0.017557270 C17 C 0.277273240 0.799914550 0.134377870 C18 C 0.329696700 0.808769440 -0.016439840 C19 C 0.303745560 0.854721140 0.099555130 C20 C 0.424194510 0.809147580 0.023817080 C21 C 0.250157390 0.636958190 0.170249710 C22 C 0.478923930 0.654860940 0.021994330 C23 C 0.305418320 0.646435240 0.097757710 C24 C 0.331280270 0.699804110 0.063742950 C25 C 0.277928750 0.695545680 0.133715780 C26 C 0.224155820 0.796957330 0.204061960 C27 C 0.643373970 0.716970890 0.021977400 C28 C 0.220474680 0.715284590 -0.158260350 C29 C 0.223238220 0.696566760 0.205457140 N1 N 0.584658400 0.864285250 0.023737720 N2 N 0.247992880 0.862941610 -0.119730770 N3 N 0.250193230 0.848041230 0.169809990 H1 H 0.360226930 0.932444010 0.025365770 H2 H 0.583378130 0.938926680 0.024517250 H3 H 0.301867410 0.942938610 -0.049019820 H4 H 0.247586380 0.937586600 -0.118580740 H5 H 0.304015050 0.573911400 -0.054569390 H6 H 0.475600860 0.943633320 0.025005120 H7 H 0.363564950 0.578022540 0.021665040 H8 H 0.303000560 0.935248720 0.100386180 H9 H 0.481706420 0.574621620 0.021153270 H10 H 0.305176420 0.566049130 0.098234150 H11 H 0.249776880 0.922724470 0.170215650 H12 H 0.202286790 0.658294580 0.233021570 H13 H 0.199101500 0.679880450 -0.186412870 H14 H 0.686762620 0.681824750 0.021436210 H15 H 0.201290840 0.863550900 -0.179488320 H16 H 0.677270840 0.865448320 0.023376490 H17 H 0.204392970 0.842481550 0.229904720 O1 O 0.593088190 0.562571870 0.020570840 O2 O 0.250280980 0.545922830 0.170288040 O3 O 0.248012000 0.561194630 -0.126486850 #END data_TH1_02696 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,+z 3 1/4-x,1/4+y,1/4+z 4 1/4+x,1/4-y,1/4+z 5 +x,1/2+y,1/2+z 6 -x,1/2-y,1/2+z 7 1/4-x,3/4+y,3/4+z 8 1/4+x,3/4-y,3/4+z 9 1/2+x,+y,1/2+z 10 1/2-x,-y,1/2+z 11 3/4-x,1/4+y,3/4+z 12 3/4+x,1/4-y,3/4+z 13 1/2+x,1/2+y,+z 14 1/2-x,1/2-y,+z 15 3/4-x,3/4+y,1/4+z 16 3/4+x,3/4-y,1/4+z _cell_length_a 33.9771 _cell_length_b 45.8194 _cell_length_c 8.2473 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.759373700 0.332523320 0.552759350 C2 C 0.601906670 0.297300260 0.364776050 C3 C 0.750042560 0.425517230 0.480709950 C4 C 0.695406230 0.304124980 0.618136590 C5 C 0.657248670 0.296028120 0.568202970 C6 C 0.772384380 0.464906750 0.721286430 C7 C 0.742575810 0.375653160 0.390818340 C8 C 0.746033020 0.457277910 0.447525110 C9 C 0.642102200 0.305698710 0.418721130 C10 C 0.764768950 0.415381950 0.629953200 C11 C 0.596957110 0.270201440 0.620599850 C12 C 0.665586250 0.323605190 0.319438900 C13 C 0.784289850 0.322599450 0.408768850 C14 C 0.768450590 0.385214560 0.660099060 C15 C 0.732064620 0.350692140 0.275909640 C16 C 0.702833950 0.331530580 0.367979540 C17 C 0.837523000 0.298557250 0.271498150 C18 C 0.717691870 0.321667230 0.518380970 C19 C 0.817880310 0.305841800 0.416558450 C20 C 0.757409910 0.365765270 0.541209000 C21 C 0.843537760 0.300694720 -0.032901150 C22 C 0.739004620 0.405104990 0.361606790 C23 C 0.788678450 0.325330910 0.116848500 C24 C 0.769469610 0.332463170 0.258304220 C25 C 0.823075060 0.308238670 0.120870020 C26 C 0.891079690 0.274323860 0.136511230 C27 C 0.758454780 0.476091240 0.580516300 C28 C 0.580643150 0.278741670 0.478465350 C29 C 0.878755800 0.282922230 -0.012185390 N1 N 0.775606230 0.435521890 0.746931740 N2 N 0.634066080 0.278414200 0.665666800 N3 N 0.871381520 0.281742350 0.275080140 H1 H 0.770820750 0.324908090 0.668817100 H2 H 0.786136650 0.428221230 0.853630880 H3 H 0.706819220 0.296545200 0.733731610 H4 H 0.644962320 0.271521270 0.772579340 H5 H 0.653072410 0.330686870 0.205115110 H6 H 0.779851130 0.377619160 0.775683450 H7 H 0.720633470 0.358297710 0.160033490 H8 H 0.829276130 0.298261630 0.532181450 H9 H 0.727777400 0.413607900 0.248007700 H10 H 0.778314520 0.332443240 -0.001012860 H11 H 0.881667360 0.274838930 0.382993470 H12 H 0.894987340 0.276698240 -0.119564960 H13 H 0.551207790 0.271877940 0.446249570 H14 H 0.756257420 0.499449230 0.563915070 H15 H 0.581617730 0.256416020 0.706566970 H16 H 0.781751070 0.478536220 0.821420720 H17 H 0.917166580 0.261117710 0.154292480 O1 O 0.733248380 0.466547720 0.318197970 O2 O 0.831413830 0.308932710 -0.165424250 O3 O 0.588168070 0.305515110 0.234909230 #END data_TH1_02697 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,+y,1/2-z 4 1/2-x,1/2-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,-y,1/2+z 8 1/2+x,1/2+y,1/2-z _cell_length_a 33.802 _cell_length_b 24.4976 _cell_length_c 10.5806 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.785652930 0.532269540 0.025106000 C2 C 0.652825470 0.548907650 0.369905970 C3 C 0.882066670 0.542760940 0.291125510 C4 C 0.718871020 0.494149090 0.106403360 C5 C 0.687083760 0.499567790 0.191779390 C6 C 0.943308980 0.466557670 0.291254920 C7 C 0.820692900 0.575368630 0.201853340 C8 C 0.914355090 0.548898680 0.385517830 C9 C 0.686191930 0.542773530 0.279419450 C10 C 0.882198050 0.499554200 0.203443450 C11 C 0.624999340 0.466555820 0.272285870 C12 C 0.717517300 0.580604750 0.280780440 C13 C 0.786033520 0.588246210 -0.038512710 C14 C 0.851429710 0.494135200 0.114340310 C15 C 0.784712630 0.612491220 0.186171080 C16 C 0.748566560 0.575379170 0.197527740 C17 C 0.787071680 0.652349380 -0.210187310 C18 C 0.749097770 0.531803950 0.109989060 C19 C 0.786798800 0.597946710 -0.166686080 C20 C 0.821183040 0.531792260 0.114316290 C21 C 0.786849790 0.753684460 -0.168861770 C22 C 0.850749000 0.580594440 0.288747280 C23 C 0.785788260 0.684924550 0.006312460 C24 C 0.785522990 0.631853750 0.048941720 C25 C 0.786568500 0.696145900 -0.124102820 C26 C 0.788127950 0.715825800 -0.383542610 C27 C 0.944965130 0.507120730 0.378079610 C28 C 0.622331550 0.507117270 0.358857270 C29 C 0.787675710 0.759766950 -0.305863520 N1 N 0.913056800 0.462384340 0.206016050 N2 N 0.656219280 0.462393460 0.190682740 N3 N 0.787843310 0.663517460 -0.338474320 H1 H 0.786047890 0.498639450 -0.042407740 H2 H 0.913091280 0.431500980 0.143188890 H3 H 0.719276660 0.460656100 0.039141970 H4 H 0.656919530 0.431508790 0.127898800 H5 H 0.715954860 0.613394880 0.349393070 H6 H 0.851810680 0.460643550 0.047073700 H7 H 0.784319650 0.646067830 0.253589820 H8 H 0.787194720 0.564439280 -0.233909480 H9 H 0.851513310 0.613389830 0.357484560 H10 H 0.785418810 0.719536370 0.070132400 H11 H 0.788202760 0.632116950 -0.399901370 H12 H 0.787921850 0.800653570 -0.344422300 H13 H 0.597249950 0.509300380 0.422126190 H14 H 0.969295460 0.509311300 0.444273360 H15 H 0.602638660 0.435157560 0.262665610 H16 H 0.965769900 0.435164570 0.284293030 H17 H 0.788741850 0.719537740 -0.485537090 O1 O 0.914768250 0.586278820 0.462764000 O2 O 0.786432520 0.792429560 -0.095309960 O3 O 0.651512080 0.586284790 0.447057120 #END data_TH1_02698 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,1/2+z 3 1/2-x,1/2+y,1/2+z 4 1/2+x,1/2-y,+z _cell_length_a 22.0846 _cell_length_b 10.8726 _cell_length_c 17.3183 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.025134130 0.968656050 0.870768270 C2 C -0.068473640 1.139450700 0.576837660 C3 C 0.100750630 0.620531140 0.800190790 C4 C 0.017687400 1.140718730 0.767784990 C5 C -0.005937880 1.178921660 0.696050440 C6 C 0.219134480 0.554883040 0.837851410 C7 C 0.019263980 0.768416870 0.805999360 C8 C 0.123843800 0.499038980 0.773966440 C9 C -0.043293520 1.100171550 0.652557860 C10 C 0.137548240 0.701143210 0.843108140 C11 C -0.014922330 1.334334300 0.597904820 C12 C -0.056803360 0.982476590 0.681646280 C13 C -0.032245870 0.931388970 0.914120620 C14 C 0.115175630 0.816121110 0.867686940 C15 C -0.043796350 0.821343500 0.791499680 C16 C -0.033783490 0.945032760 0.751646160 C17 C -0.103152800 0.925451400 1.019178360 C18 C 0.003670590 1.025020670 0.794747850 C19 C -0.048360850 0.968520540 0.987310910 C20 C 0.056689230 0.848504990 0.849067670 C21 C -0.198767260 0.799699620 1.009941330 C22 C 0.041175720 0.656230970 0.782061720 C23 C -0.123183080 0.809410430 0.902280320 C24 C -0.069720850 0.851348270 0.871086480 C25 C -0.140882940 0.845716730 0.976937550 C26 C -0.173537380 0.920801900 1.125098670 C27 C 0.186147990 0.473144380 0.796454440 C28 C -0.051086490 1.263183800 0.553245740 C29 C -0.211849370 0.844035490 1.087590660 N1 N 0.196157770 0.665759010 0.860859120 N2 N 0.007290330 1.294681340 0.667267930 N3 N -0.120686120 0.961013870 1.092638310 H1 H 0.054031770 1.030406990 0.903995480 H2 H 0.222407750 0.723582530 0.891574310 H3 H 0.046474910 1.202196950 0.800899160 H4 H 0.034031320 1.350874650 0.698482840 H5 H -0.085682050 0.924047140 0.646774100 H6 H 0.143943500 0.877659700 0.900784770 H7 H -0.072646340 0.759682680 0.758319500 H8 H -0.019564340 1.030023390 1.020394330 H9 H 0.014002040 0.592103710 0.748951980 H10 H -0.153220340 0.747956780 0.871261480 H11 H -0.093619260 1.018070880 1.122759850 H12 H -0.253333100 0.813834380 1.114833800 H13 H -0.067941940 1.297189230 0.498634120 H14 H 0.205617650 0.386153640 0.779102240 H15 H -0.001531420 1.426473610 0.581345900 H16 H 0.265477800 0.537266320 0.855087410 H17 H -0.182489460 0.954699920 1.182793880 O1 O 0.092473280 0.427483190 0.736479380 O2 O -0.232273830 0.730100360 0.974042000 O3 O -0.101110370 1.072122940 0.538044330 #END data_TH1_02699 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,-z _cell_length_a 25.0058 _cell_length_b 8.0588 _cell_length_c 15.4384 _cell_angle_alpha 90.0 _cell_angle_beta 111.0291 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.438141750 1.255150860 0.702823620 C2 C 0.588623630 1.827658750 0.783523500 C3 C 0.316547170 1.400183460 0.435806170 C4 C 0.540863080 1.374951320 0.751834060 C5 C 0.576038680 1.517169730 0.770879090 C6 C 0.287546400 1.187938080 0.283289380 C7 C 0.371082090 1.452177420 0.597668490 C8 C 0.274298210 1.458349040 0.345860940 C9 C 0.551960310 1.676776780 0.763606940 C10 C 0.341540130 1.241652080 0.444348790 C11 C 0.670121720 1.637440000 0.815949110 C12 C 0.492162170 1.692685870 0.737002570 C13 C 0.404809610 1.279726380 0.767636190 C14 C 0.381549870 1.187772640 0.529984090 C15 C 0.392571670 1.548759740 0.688861140 C16 C 0.457764050 1.554020610 0.718384070 C17 C 0.365752540 1.206610470 0.883684330 C18 C 0.482492380 1.394455220 0.725956470 C19 C 0.398000780 1.163966600 0.828476150 C20 C 0.395860450 1.292672310 0.605307060 C21 C 0.306762320 1.411394560 0.934706610 C22 C 0.332037950 1.504552110 0.514033190 C23 C 0.348579430 1.480632810 0.814029870 C24 C 0.380037360 1.439227610 0.760088090 C25 C 0.340858590 1.365012400 0.876845570 C26 C 0.327037870 1.130755800 1.000006810 C27 C 0.261951120 1.338727230 0.270384470 C28 C 0.649724310 1.794337150 0.810276920 C29 C 0.301984220 1.280777210 0.996824060 N1 N 0.326212790 1.139220800 0.367242700 N2 N 0.634898700 1.501903680 0.797054020 N3 N 0.358076720 1.093079030 0.945556030 H1 H 0.457244470 1.132071770 0.708672530 H2 H 0.344148450 1.025836960 0.373513280 H3 H 0.559873110 1.252332650 0.757648800 H4 H 0.652034960 1.387581180 0.802208080 H5 H 0.474956290 1.817253590 0.732032680 H6 H 0.400588740 1.065187150 0.535842630 H7 H 0.373497700 1.671653650 0.683013940 H8 H 0.417031010 1.041377660 0.834280670 H9 H 0.312032460 1.625828320 0.505179380 H10 H 0.328865250 1.601496600 0.810403660 H11 H 0.375926840 0.979809520 0.950334610 H12 H 0.277688920 1.306808660 1.040789810 H13 H 0.678697780 1.899037820 0.825663650 H14 H 0.231532310 1.373642130 0.203098630 H15 H 0.715364800 1.610254420 0.835714690 H16 H 0.278915630 1.097452500 0.228059220 H17 H 0.323959770 1.032206870 1.045701020 O1 O 0.252044690 1.596136180 0.337000790 O2 O 0.284701830 1.548840920 0.929738960 O3 O 0.568447020 1.967887250 0.777547120 #END data_TH1_02700 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,1/2-z 3 -x,1/2+y,-z 4 1/2-x,-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,1/2+z 7 +x,1/2-y,+z 8 1/2+x,+y,1/2-z _cell_length_a 6.9319 _cell_length_b 52.9729 _cell_length_c 29.1945 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.041784600 0.843336840 0.000005400 C2 C 0.436713310 0.794865730 -0.151431650 C3 C 0.333236940 0.915288290 0.000032440 C4 C 0.024183230 0.818932630 -0.076751340 C5 C 0.125392050 0.807335150 -0.112976570 C6 C 0.128275510 0.960561600 0.000054600 C7 C 0.332664360 0.869691970 0.000008380 C8 C 0.443152850 0.939394690 0.000051420 C9 C 0.328416170 0.807040180 -0.113416120 C10 C 0.130194790 0.915163420 0.000030240 C11 C 0.120436320 0.784658790 -0.184330200 C12 C 0.429428000 0.818501150 -0.077143340 C13 C 0.127012230 0.829990100 0.041743320 C14 C 0.027446270 0.892191770 0.000019220 C15 C 0.417056810 0.843051970 0.000001510 C16 C 0.330889770 0.829830030 -0.041760080 C17 C 0.125443040 0.807334770 0.112988260 C18 C 0.126996120 0.829992020 -0.041734030 C19 C 0.024218950 0.818931050 0.076764180 C20 C 0.128770710 0.869831780 0.000009140 C21 C 0.436779170 0.794869500 0.151439720 C22 C 0.432706890 0.892130860 0.000021140 C23 C 0.429459090 0.818499960 0.077146420 C24 C 0.330906760 0.829827900 0.041764620 C25 C 0.328466070 0.807040820 0.113423980 C26 C 0.120517820 0.784654670 0.184338290 C27 C 0.323354230 0.962005210 0.000058980 C28 C 0.315408720 0.783713510 -0.186832290 C29 C 0.315490860 0.783711380 0.186837090 N1 N 0.032703350 0.937982600 0.000039810 N2 N 0.026378660 0.796046450 -0.148725000 N3 N 0.026443810 0.796044940 0.148738050 H1 H -0.115527910 0.843457230 0.000005830 H2 H -0.112579480 0.937848810 0.000038890 H3 H -0.132511350 0.819057490 -0.076738260 H4 H -0.118887700 0.796281050 -0.148341720 H5 H 0.585647180 0.817955660 -0.078492930 H6 H -0.129249060 0.892302500 0.000019510 H7 H 0.574131510 0.842933480 -0.000001000 H8 H -0.132475640 0.819055750 0.076755740 H9 H 0.588983300 0.892869260 0.000025130 H10 H 0.585679040 0.817954920 0.078491550 H11 H -0.118822900 0.796277760 0.148356560 H12 H 0.385680260 0.774561580 0.215456320 H13 H 0.385584300 0.774564690 -0.215454520 H14 H 0.394745990 0.980159550 0.000067240 H15 H 0.027954000 0.776478540 -0.210293060 H16 H 0.036897380 0.977148730 0.000060500 H17 H 0.028047680 0.776472570 0.210301590 O1 O 0.620188440 0.939899600 0.000041430 O2 O 0.613772390 0.794421810 0.152450130 O3 O 0.613706330 0.794417580 -0.152445030 #END data_TH1_02701 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 31.6903 _cell_length_b 10.747 _cell_length_c 40.3114 _cell_angle_alpha 90.0 _cell_angle_beta 27.5748 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.016131860 0.237562620 0.382031490 C2 C -0.278078330 0.067472250 0.671773440 C3 C 0.206313100 0.363135800 0.323944970 C4 C -0.097743450 0.064158070 0.477916670 C5 C -0.169204230 0.026168850 0.548798790 C6 C 0.387876330 0.286634810 0.197005300 C7 C 0.056444620 0.357281470 0.403614100 C8 C 0.268080190 0.410141860 0.307331900 C9 C -0.202740750 0.106503840 0.596895940 C10 C 0.238262190 0.281802020 0.276907900 C11 C -0.276848770 -0.130459990 0.640571760 C12 C -0.163936240 0.225562360 0.573283270 C13 C -0.021537190 0.358899660 0.394075260 C14 C 0.179088250 0.237821990 0.293197630 C15 C -0.044617520 0.387807590 0.469875890 C16 C -0.094183920 0.262796160 0.504121020 C17 C -0.061982330 0.507142620 0.380186130 C18 C -0.061142310 0.181216590 0.456362710 C19 C -0.024903810 0.390921280 0.363367550 C20 C 0.089401240 0.275645360 0.355913510 C21 C -0.134349230 0.712143710 0.445765820 C22 C 0.114298570 0.400116400 0.387625510 C23 C -0.090727050 0.553971720 0.458154550 C24 C -0.054557120 0.440580310 0.441798790 C25 C -0.095099980 0.589340220 0.427628100 C26 C -0.101924210 0.654262230 0.365480830 C27 C 0.361534310 0.364945250 0.239879750 C28 C -0.312219420 -0.057819030 0.689472010 C29 C -0.134915240 0.737547780 0.410645840 N1 N 0.328848140 0.245568730 0.214281040 N2 N -0.207511960 -0.090952260 0.572183880 N3 N -0.066366660 0.542206970 0.350221310 H1 H 0.041600400 0.174578130 0.345206670 H2 H 0.351562850 0.187367910 0.180701850 H3 H -0.072352710 0.001448500 0.441218430 H4 H -0.183406060 -0.148283690 0.537677210 H5 H -0.191268720 0.285185440 0.611604240 H6 H 0.204426590 0.175083200 0.256533470 H7 H -0.070042910 0.450692640 0.506643600 H8 H 0.000476240 0.328165900 0.326685600 H9 H 0.091821500 0.462800320 0.422703160 H10 H -0.116779450 0.619330710 0.494464030 H11 H -0.042629470 0.483247410 0.316288360 H12 H -0.162610900 0.825452970 0.421635510 H13 H -0.367073460 -0.091754470 0.743172880 H14 H 0.409862300 0.395772880 0.224723240 H15 H -0.301331220 -0.223757520 0.652735350 H16 H 0.456991460 0.252080140 0.146708850 H17 H -0.101773220 0.671491220 0.338900840 O1 O 0.241520010 0.481081070 0.347660190 O2 O -0.163551140 0.785121390 0.486989630 O3 O -0.308242080 0.136142270 0.714508220 #END data_TH1_02702 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 +x,-y,1/2+z 3 1/2+x,1/2+y,+z 4 1/2+x,1/2-y,1/2+z _cell_length_a 10.5983 _cell_length_b 18.6256 _cell_length_c 19.3723 _cell_angle_alpha 90.0 _cell_angle_beta 58.0349 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.115324850 0.520683450 0.619319840 C2 C 0.413213180 0.337261540 0.731553110 C3 C -0.317425770 0.535214360 0.839784820 C4 C 0.341219450 0.496927560 0.633640580 C5 C 0.410148760 0.450913260 0.661810200 C6 C -0.454802160 0.667348540 0.901934100 C7 C -0.107148920 0.467694060 0.736382450 C8 C -0.466689650 0.536196350 0.916058190 C9 C 0.341584610 0.386216370 0.701588600 C10 C -0.246303460 0.599333300 0.799472240 C11 C 0.616133080 0.425231870 0.677394390 C12 C 0.202959140 0.367979710 0.712934180 C13 C 0.088818600 0.470118190 0.566140170 C14 C -0.104768220 0.597765580 0.727175530 C15 C -0.013740260 0.401410830 0.692666720 C16 C 0.135516920 0.412825160 0.685484250 C17 C 0.094078460 0.430564950 0.446660230 C18 C 0.205574070 0.477637180 0.645626840 C19 C 0.126494060 0.483101040 0.487469640 C20 C -0.036954170 0.532475400 0.696498840 C21 C -0.010449690 0.309994900 0.443186630 C22 C -0.245292140 0.469327530 0.806936810 C23 C -0.012849520 0.354085620 0.566026050 C24 C 0.018695870 0.405301330 0.605952200 C25 C 0.024285820 0.365791170 0.485607300 C26 C 0.100471520 0.392028330 0.326362390 C27 C -0.529235670 0.607709600 0.943662560 C28 C 0.556246960 0.362304960 0.716075740 C29 C 0.033581330 0.328654210 0.360286650 N1 N -0.317563810 0.664091420 0.831945540 N2 N 0.546552980 0.468725610 0.650749670 N3 N 0.130479290 0.441937960 0.367520740 H1 H 0.169425530 0.570683610 0.588576500 H2 H -0.266469840 0.709904420 0.802999340 H3 H 0.395067210 0.546737490 0.603017150 H4 H 0.595406810 0.515045840 0.622275590 H5 H 0.153083590 0.317816010 0.743783410 H6 H -0.050837250 0.647555920 0.696532100 H7 H -0.067764170 0.351489000 0.723369460 H8 H 0.180372600 0.532912700 0.456866360 H9 H -0.302995160 0.420930310 0.839417530 H10 H -0.066496410 0.303679870 0.594310550 H11 H 0.180411120 0.488324460 0.339770760 H12 H 0.011315260 0.290263810 0.326142820 H13 H 0.614044040 0.329070810 0.736435630 H14 H -0.637681140 0.612055340 0.998864480 H15 H 0.722261790 0.444710930 0.665347050 H16 H -0.499472790 0.720917220 0.921495580 H17 H 0.133976070 0.406828630 0.264870200 O1 O -0.530509940 0.480879180 0.952116030 O2 O -0.071294280 0.253184850 0.476106100 O3 O 0.355201380 0.280633000 0.766398550 #END data_TH1_02703 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,+z 3 1/4-x,1/4+y,1/4+z 4 1/4+x,1/4-y,1/4+z 5 +x,1/2+y,1/2+z 6 -x,1/2-y,1/2+z 7 1/4-x,3/4+y,3/4+z 8 1/4+x,3/4-y,3/4+z 9 1/2+x,+y,1/2+z 10 1/2-x,-y,1/2+z 11 3/4-x,1/4+y,3/4+z 12 3/4+x,1/4-y,3/4+z 13 1/2+x,1/2+y,+z 14 1/2-x,1/2-y,+z 15 3/4-x,3/4+y,1/4+z 16 3/4+x,3/4-y,1/4+z _cell_length_a 24.1362 _cell_length_b 42.3109 _cell_length_c 13.076 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.518748050 0.253768690 0.299740680 C2 C 0.667637350 0.226371190 -0.036891760 C3 C 0.396299210 0.309682430 0.141570330 C4 C 0.573850920 0.212702610 0.193779030 C5 C 0.610091850 0.206990450 0.111250220 C6 C 0.283544950 0.296319220 0.157656000 C7 C 0.490825900 0.297263680 0.186983760 C8 C 0.356401560 0.329953470 0.084942890 C9 C 0.629405580 0.232105880 0.050333010 C10 C 0.377889780 0.284265460 0.202130380 C11 C 0.662343990 0.170243760 0.009342140 C12 C 0.612037140 0.263080630 0.072885910 C13 C 0.550950890 0.278355160 0.361274050 C14 C 0.416092070 0.265200800 0.255511320 C15 C 0.553843460 0.300602650 0.188308780 C16 C 0.576665790 0.268700080 0.153400830 C17 C 0.592135970 0.301975030 0.509955260 C18 C 0.557580790 0.243266180 0.213979300 C19 C 0.561654960 0.277232820 0.464651440 C20 C 0.471788960 0.271813140 0.247539660 C21 C 0.643561110 0.353684380 0.497508000 C22 C 0.453479780 0.315846650 0.134940550 C23 C 0.599778340 0.327935810 0.345125460 C24 C 0.570032630 0.303809010 0.300779050 C25 C 0.611377930 0.327458480 0.450581800 C26 C 0.633055540 0.325212830 0.659845540 C27 C 0.298486640 0.321098390 0.098160530 C28 C 0.682430250 0.193309760 -0.052171820 C29 C 0.652740230 0.350381430 0.607153590 N1 N 0.321592900 0.278256330 0.208504120 N2 N 0.627245050 0.176532510 0.088856560 N3 N 0.603609630 0.301570930 0.613718700 H1 H 0.504034260 0.234135850 0.346449370 H2 H 0.308512530 0.260057980 0.251881970 H3 H 0.559183680 0.193153560 0.240321650 H4 H 0.613371510 0.158597390 0.132541580 H5 H 0.627639380 0.281894690 0.024544260 H6 H 0.401455090 0.245642450 0.302045670 H7 H 0.568531610 0.320205390 0.141665320 H8 H 0.546989750 0.257674670 0.511156250 H9 H 0.466316610 0.335584190 0.087695120 H10 H 0.615165550 0.347882730 0.301538040 H11 H 0.589800550 0.283313820 0.656056120 H12 H 0.675897740 0.368709450 0.645846870 H13 H 0.710134390 0.187576390 -0.114479230 H14 H 0.267393720 0.334938580 0.058893220 H15 H 0.672872200 0.145556440 -0.000816040 H16 H 0.240737180 0.289386540 0.168393070 H17 H 0.639461270 0.322352310 0.741310420 O1 O 0.371632530 0.352217040 0.031725280 O2 O 0.660682990 0.376113820 0.447049630 O3 O 0.684920990 0.247949830 -0.090920650 #END data_TH1_02704 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,1/2+y,1/2-z 4 1/2-x,-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,1/2-y,1/2+z 8 1/2+x,+y,1/2-z _cell_length_a 21.1139 _cell_length_b 24.5895 _cell_length_c 15.5464 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.464509410 0.323221560 0.935329410 C2 C 0.484459240 0.435669310 0.608537540 C3 C 0.654454740 0.346501210 1.030682380 C4 C 0.420486750 0.394818230 0.828772750 C5 C 0.426937710 0.421266450 0.748778660 C6 C 0.676960730 0.387009420 1.195333810 C7 C 0.580079530 0.319492860 0.920635100 C8 C 0.721158190 0.353472630 1.059329840 C9 C 0.477174480 0.408055220 0.693056520 C10 C 0.603530570 0.359953060 1.085093680 C11 C 0.388879580 0.487069440 0.646673100 C12 C 0.521016860 0.368004510 0.718259930 C13 C 0.464013640 0.263446410 0.908563220 C14 C 0.540464950 0.353169220 1.057262350 C15 C 0.557790420 0.298061840 0.833512340 C16 C 0.514796910 0.342150400 0.796311340 C17 C 0.426640590 0.171282280 0.902807310 C18 C 0.464127020 0.355798040 0.851664590 C19 C 0.420282980 0.224983650 0.933412900 C20 C 0.529373540 0.333155280 0.975917460 C21 C 0.484067350 0.100606380 0.815000480 C22 C 0.641601780 0.326138670 0.947909330 C23 C 0.520811560 0.197313930 0.823430160 C24 C 0.514683370 0.249746230 0.853241530 C25 C 0.476877530 0.157103440 0.847684600 C26 C 0.388388670 0.079210680 0.897967530 C27 C 0.728042540 0.374868570 1.146256730 C28 C 0.436049080 0.476290110 0.590143120 C29 C 0.435554740 0.062900110 0.844851360 N1 N 0.616327060 0.379984890 1.166514960 N2 N 0.383874280 0.460706270 0.723810430 N3 N 0.383480970 0.131623350 0.926573840 H1 H 0.425408020 0.333770310 0.978012260 H2 H 0.579816910 0.389583000 1.205340950 H3 H 0.381546970 0.405314490 0.871308480 H4 H 0.347967470 0.470096960 0.763784140 H5 H 0.559154920 0.358768710 0.673924730 H6 H 0.501501980 0.363671270 1.099755430 H7 H 0.596835510 0.287532360 0.790896740 H8 H 0.381342980 0.235503620 0.975933610 H9 H 0.681842510 0.316163950 0.907584020 H10 H 0.558946840 0.185097240 0.780932830 H11 H 0.347572240 0.141859090 0.966021980 H12 H 0.438153040 0.021131500 0.823336410 H13 H 0.438723890 0.497848140 0.529612020 H14 H 0.775432360 0.380883650 1.170894780 H15 H 0.352494910 0.517094320 0.634127570 H16 H 0.681138380 0.402937820 1.260045250 H17 H 0.351932950 0.051788750 0.920812990 O1 O 0.766204530 0.341992100 1.012836680 O2 O 0.527550840 0.087434190 0.766912370 O3 O 0.527944740 0.424735750 0.559068760 #END data_TH1_02705 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 41.9865 _cell_length_b 29.8674 _cell_length_c 10.3867 _cell_angle_alpha 90.0 _cell_angle_beta 42.0852 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.249978160 0.914073650 0.655698100 C2 C 0.249947130 0.873467360 0.109782380 C3 C 0.132342330 1.006525410 1.024108450 C4 C 0.249963140 0.855002630 0.473199620 C5 C 0.249951870 0.846481420 0.339712660 C6 C 0.058803190 0.995897970 1.421909500 C7 C 0.206659510 0.980554730 0.711943120 C8 C 0.092920050 1.039679210 1.142298670 C9 C 0.249955300 0.882042210 0.250784390 C10 C 0.132794150 0.970480960 1.110036610 C11 C 0.249907660 0.793595080 0.165253590 C12 C 0.249965400 0.926338980 0.296916850 C13 C 0.293283150 0.944504970 0.540231810 C14 C 0.170361940 0.939244840 0.996559960 C15 C 0.249979540 0.980395950 0.493346240 C16 C 0.249974440 0.934719070 0.427171830 C17 C 0.367176540 0.970469680 0.406857700 C18 C 0.249974330 0.898701940 0.515437810 C19 C 0.329605170 0.939236950 0.518806860 C20 C 0.206682450 0.944511130 0.800049510 C21 C 0.407061930 1.039656700 0.199810500 C22 C 0.169964440 1.011010270 0.822926550 C23 C 0.330008410 1.010997530 0.342759110 C24 C 0.293308140 0.980548110 0.451978160 C25 C 0.367632370 1.006511100 0.318197030 C26 C 0.441168980 0.995883440 0.274779470 C27 C 0.056212530 1.031280570 1.348421090 C28 C 0.249911110 0.826228980 0.074698060 C29 C 0.443763500 1.031262390 0.185723880 N1 N 0.095720130 0.966153850 1.308054720 N2 N 0.249930530 0.802924070 0.294062130 N3 N 0.404248270 0.966142930 0.382446610 H1 H 0.249975340 0.886271530 0.723761700 H2 H 0.096116190 0.940338120 1.369234650 H3 H 0.249958860 0.827319450 0.541033420 H4 H 0.249925360 0.777530960 0.357873250 H5 H 0.249962610 0.952966120 0.226007000 H6 H 0.170374070 0.911546500 1.064293500 H7 H 0.249978460 1.008155880 0.425396670 H8 H 0.329589970 0.911541890 0.586633280 H9 H 0.168570840 1.039118250 0.761191180 H10 H 0.331402840 1.039103550 0.272652950 H11 H 0.403849260 0.940329140 0.446018360 H12 H 0.473439700 1.054211540 0.101540860 H13 H 0.249890470 0.817769750 -0.026487600 H14 H 0.026534780 1.054228070 1.442293600 H15 H 0.249887520 0.758326550 0.141017880 H16 H 0.031878940 0.989117960 1.574614730 H17 H 0.468089670 0.989106180 0.265961220 O1 O 0.091874330 1.071324950 1.070086390 O2 O 0.408098500 1.071314620 0.121392960 O3 O 0.249934550 0.904014600 0.030760290 #END data_TH1_02706 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,+z 3 1/4-x,1/4+y,1/4+z 4 1/4+x,1/4-y,1/4+z 5 +x,1/2+y,1/2+z 6 -x,1/2-y,1/2+z 7 1/4-x,3/4+y,3/4+z 8 1/4+x,3/4-y,3/4+z 9 1/2+x,+y,1/2+z 10 1/2-x,-y,1/2+z 11 3/4-x,1/4+y,3/4+z 12 3/4+x,1/4-y,3/4+z 13 1/2+x,1/2+y,+z 14 1/2-x,1/2-y,+z 15 3/4-x,3/4+y,1/4+z 16 3/4+x,3/4-y,1/4+z _cell_length_a 24.3055 _cell_length_b 48.6343 _cell_length_c 11.7863 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.628339480 0.726861740 0.803478530 C2 C 0.839081560 0.674349200 0.724133030 C3 C 0.667635170 0.773977360 1.102802280 C4 C 0.708044190 0.715166930 0.665853790 C5 C 0.759294680 0.702145930 0.649892910 C6 C 0.643996460 0.829960560 1.116759440 C7 C 0.665668410 0.731633420 0.995792140 C8 C 0.682317710 0.788929520 1.208605410 C9 C 0.785038520 0.688158770 0.739954740 C10 C 0.642348660 0.787631840 1.011331790 C11 C 0.834809600 0.690510010 0.527101400 C12 C 0.758912250 0.687332230 0.846448210 C13 C 0.593297930 0.703347150 0.849984060 C14 C 0.628597860 0.773247430 0.911410890 C15 C 0.675062100 0.701146550 0.971324090 C16 C 0.708892600 0.700029930 0.862183290 C17 C 0.515177630 0.673299610 0.863631930 C18 C 0.683481630 0.714005220 0.771028660 C19 C 0.542196520 0.695568070 0.811060710 C20 C 0.640283800 0.745591300 0.904561630 C21 C 0.511879750 0.635689260 1.010626500 C22 C 0.679057920 0.745705870 1.093252460 C23 C 0.592227560 0.667635260 0.992386350 C24 C 0.618657880 0.689365570 0.941183390 C25 C 0.539975780 0.659201760 0.954523470 C26 C 0.436524830 0.643443220 0.875814160 C27 C 0.668344550 0.818071760 1.207742870 C28 C 0.861751680 0.676727670 0.610074640 C29 C 0.458064320 0.629024370 0.963522160 N1 N 0.631159900 0.815454920 1.020976630 N2 N 0.785110610 0.702930120 0.545195950 N3 N 0.463751420 0.664955650 0.826561540 H1 H 0.608754880 0.737642520 0.733119560 H2 H 0.613064050 0.825183740 0.955423320 H3 H 0.688523080 0.725908330 0.595794700 H4 H 0.766617250 0.712951230 0.480875730 H5 H 0.779800340 0.676402680 0.914045170 H6 H 0.609089860 0.783977360 0.841306300 H7 H 0.694619410 0.690383950 1.041578760 H8 H 0.522698650 0.706312070 0.740980930 H9 H 0.698544910 0.735793130 1.165160600 H10 H 0.610204510 0.656362070 1.062533320 H11 H 0.446084180 0.675072730 0.761513670 H12 H 0.435499930 0.612105560 1.000691160 H13 H 0.901027020 0.667117120 0.593100930 H14 H 0.677990650 0.830105010 1.282304220 H15 H 0.850997850 0.692491810 0.441868570 H16 H 0.633310290 0.851576270 1.114558230 H17 H 0.396615560 0.638794540 0.839694080 O1 O 0.704394980 0.777393610 1.289275650 O2 O 0.532809200 0.623140480 1.090013020 O3 O 0.862197380 0.662058330 0.801604320 #END data_TH1_02707 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 13.8869 _cell_length_b 10.8695 _cell_length_c 26.0444 _cell_angle_alpha 90.0 _cell_angle_beta 116.5806 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.664065470 0.761945980 0.425178760 C2 C 0.983303890 0.588142880 0.646775210 C3 C 0.565989130 0.415895990 0.335524160 C4 C 0.738564680 0.758885730 0.535824650 C5 C 0.817624010 0.714671800 0.588881430 C6 C 0.349450970 0.350736360 0.276497040 C7 C 0.701547700 0.562844010 0.393583450 C8 C 0.538019990 0.295147750 0.305558690 C9 C 0.899494160 0.635349360 0.591077400 C10 C 0.485412940 0.496067310 0.334321150 C11 C 0.891396930 0.707313410 0.691802620 C12 C 0.901456680 0.600608310 0.539503780 C13 C 0.732982010 0.819552060 0.399401230 C14 C 0.512859430 0.610356630 0.362882140 C15 C 0.814526710 0.615419940 0.428066840 C16 C 0.824358900 0.643666440 0.487681090 C17 C 0.791616290 0.975247730 0.354250360 C18 C 0.742585690 0.723281600 0.486077860 C19 C 0.720900010 0.935919140 0.376423190 C20 C 0.619843510 0.642501450 0.392034740 C21 C 0.948430740 0.937392310 0.332282590 C22 C 0.674608800 0.451334580 0.365680620 C23 C 0.883699720 0.778535060 0.379297810 C24 C 0.814750690 0.739991790 0.400955560 C25 C 0.873382140 0.896931840 0.355536210 C26 C 0.848974280 1.132462900 0.308999340 C27 C 0.422924900 0.269451920 0.275965680 C28 C 0.972231210 0.630868740 0.696913920 C29 C 0.929226830 1.061778850 0.308915420 N1 N 0.378589600 0.460938110 0.304610340 N2 N 0.815884840 0.748677990 0.639704770 N3 N 0.781650160 1.091707600 0.330834660 H1 H 0.600989950 0.823364520 0.423968070 H2 H 0.321067170 0.518446910 0.303805430 H3 H 0.675720780 0.820061730 0.534599300 H4 H 0.757227640 0.805437760 0.638032120 H5 H 0.965517630 0.539431550 0.542649090 H6 H 0.450058770 0.671563660 0.361688030 H7 H 0.877502010 0.554086330 0.429275680 H8 H 0.658059020 0.997070790 0.375220380 H9 H 0.734713250 0.387564170 0.365786630 H10 H 0.947449260 0.720464290 0.379644510 H11 H 0.723086220 1.147591230 0.329958370 H12 H 0.981160830 1.096656280 0.291316610 H13 H 1.030750480 0.599734460 0.738750740 H14 H 0.397323290 0.182983420 0.253328690 H15 H 0.881877480 0.740034410 0.728552290 H16 H 0.263624090 0.333258830 0.254763680 H17 H 0.833483770 1.225069110 0.291833650 O1 O 0.607097640 0.223956790 0.306115910 O2 O 1.020210740 0.870460700 0.332992510 O3 O 1.055318270 0.518878830 0.649587100 #END data_TH1_02708 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,+y,1/2-z 4 1/2-x,1/2-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,-y,1/2+z 8 1/2+x,1/2+y,1/2-z _cell_length_a 35.6296 _cell_length_b 11.4679 _cell_length_c 13.4689 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.875183280 0.567387020 0.777327790 C2 C 0.730994360 0.582764760 0.976686430 C3 C 0.944932080 0.449624820 1.019161390 C4 C 0.804867770 0.510310500 0.781121530 C5 C 0.770293120 0.515989480 0.831822730 C6 C 0.993460670 0.260679650 0.997445510 C7 C 0.898528430 0.578695750 0.948352930 C8 C 0.968159880 0.413814200 1.105671320 C9 C 0.767306530 0.576177240 0.922551230 C10 C 0.947228710 0.389925300 0.928059620 C11 C 0.704801210 0.466275980 0.840472040 C12 C 0.799355370 0.630767440 0.962150210 C13 C 0.885431190 0.696265590 0.767945240 C14 C 0.925074690 0.424650920 0.846509870 C15 C 0.870409110 0.679175930 0.944913510 C16 C 0.833123600 0.625311830 0.912771420 C17 C 0.904809470 0.872405820 0.686286480 C18 C 0.835739120 0.564591720 0.821714170 C19 C 0.896253830 0.752456000 0.682245820 C20 C 0.901106320 0.517998690 0.857277630 C21 C 0.911297380 1.060473580 0.781622800 C22 C 0.920173690 0.544683180 1.027865410 C23 C 0.891202820 0.874131540 0.862774340 C24 C 0.882843650 0.757061190 0.858972080 C25 C 0.902344960 0.933970870 0.776452230 C26 C 0.924265160 1.047789520 0.603019020 C27 C 0.992602320 0.314288380 1.087021290 C28 C 0.700021230 0.522673150 0.927917620 C29 C 0.922464240 1.112068810 0.687246580 N1 N 0.971618250 0.296408460 0.919719030 N2 N 0.738707840 0.462328930 0.793047370 N3 N 0.915785900 0.931522360 0.601459060 H1 H 0.877184890 0.520520920 0.707078870 H2 H 0.973216730 0.253818680 0.854463750 H3 H 0.806874070 0.463634450 0.711148040 H4 H 0.740909690 0.419305520 0.728122110 H5 H 0.796131120 0.676387510 1.032120780 H6 H 0.927059010 0.377994540 0.776522410 H7 H 0.868411040 0.725963040 1.015060240 H8 H 0.898247160 0.705746410 0.612285950 H9 H 0.919060950 0.588814880 1.098976730 H10 H 0.889583190 0.924000820 0.931010090 H11 H 0.917530670 0.887297660 0.537023540 H12 H 0.929352710 1.203909020 0.686076840 H13 H 0.672834920 0.524223060 0.963616160 H14 H 1.010227380 0.283943050 1.147077600 H15 H 0.682126270 0.421167860 0.803128200 H16 H 1.011433630 0.186634600 0.982199370 H17 H 0.932499940 1.084590140 0.532228770 O1 O 0.966553290 0.464725460 1.185724950 O2 O 0.909329440 1.115682630 0.859525860 O3 O 0.727821190 0.634782990 1.055892370 #END data_TH1_02709 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,1/2+y,1/2-z 4 1/2-x,-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,1/2-y,1/2+z 8 1/2+x,+y,1/2-z _cell_length_a 30.2524 _cell_length_b 10.8771 _cell_length_c 18.8293 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.602411280 0.261728200 0.657570570 C2 C 0.607667930 0.437355760 0.366878600 C3 C 0.670840900 -0.083498000 0.632488710 C4 C 0.620650330 0.435818980 0.568425740 C5 C 0.621428800 0.475191100 0.497090530 C6 C 0.741307910 -0.148083430 0.720274230 C7 C 0.614483710 0.062911890 0.599275580 C8 C 0.692895260 -0.203995300 0.620823470 C9 C 0.607002990 0.396845670 0.442298480 C10 C 0.685020150 -0.003287810 0.686541200 C11 C 0.637591130 0.632511790 0.411186250 C12 C 0.591752000 0.278371630 0.459654010 C13 C 0.554222060 0.222645170 0.666405670 C14 C 0.663858900 0.110745720 0.697132730 C15 C 0.575571440 0.115142010 0.557283230 C16 C 0.590970360 0.239786430 0.529247040 C17 C 0.482502150 0.213323770 0.720793870 C18 C 0.605547260 0.319379030 0.583764350 C19 C 0.526264900 0.257915960 0.720403570 C20 C 0.629048690 0.142604920 0.653751620 C21 C 0.421463430 0.086349800 0.666722590 C22 C 0.635175730 -0.048352250 0.589017800 C23 C 0.496891410 0.099571860 0.612399940 C24 C 0.539615760 0.142998010 0.611934850 C25 C 0.467539570 0.133961270 0.666869420 C26 C 0.410923840 0.205279160 0.776162960 C27 C 0.729321020 -0.229393220 0.669311880 C28 C 0.624197140 0.561805750 0.356023820 C29 C 0.394457750 0.128771470 0.725952970 N1 N 0.720128210 -0.038124920 0.729235430 N2 N 0.636429490 0.591719890 0.479847140 N3 N 0.453543500 0.246998340 0.774332930 H1 H 0.613664360 0.323174740 0.699610140 H2 H 0.730218500 0.019409590 0.767879790 H3 H 0.631857560 0.496993680 0.610316280 H4 H 0.646738190 0.647621850 0.519136870 H5 H 0.580879600 0.220280840 0.416259440 H6 H 0.675056550 0.171980810 0.739000510 H7 H 0.564338760 0.053785280 0.515306410 H8 H 0.537485170 0.319116070 0.762272730 H9 H 0.625055580 -0.112149500 0.547886900 H10 H 0.484362800 0.038356730 0.571673400 H11 H 0.464320200 0.303792370 0.812864290 H12 H 0.360587900 0.097348250 0.728879130 H13 H 0.625521410 0.596716290 0.302282300 H14 H 0.746737330 -0.315656850 0.663556980 H15 H 0.649960460 0.725169920 0.404162470 H16 H 0.768276330 -0.165342640 0.756777440 H17 H 0.391365960 0.237766340 0.820544240 O1 O 0.681029440 -0.275187430 0.573972060 O2 O 0.407794710 0.017045370 0.620196160 O3 O 0.595242890 0.370398030 0.318348230 #END data_TH1_02710 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 +x,-y,1/2+z 3 1/2+x,1/2+y,+z 4 1/2+x,1/2-y,1/2+z _cell_length_a 22.147 _cell_length_b 16.1794 _cell_length_c 28.5334 _cell_angle_alpha 90.0 _cell_angle_beta 24.3343 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.149586310 0.979196330 0.145653990 C2 C -0.429597940 1.038348050 0.478635490 C3 C 0.032694360 0.846752010 0.354096150 C4 C -0.029373990 0.971103560 0.201921400 C5 C -0.171465240 0.986425280 0.285056720 C6 C 0.163375640 0.696265010 0.284383130 C7 C 0.009929380 0.962516550 0.317245100 C8 C -0.012897700 0.804508460 0.430266610 C9 C -0.279385250 1.021898590 0.390315410 C10 C 0.139399620 0.811956590 0.248980210 C11 C -0.343821440 0.980849330 0.343271090 C12 C -0.243595290 1.041934190 0.411611250 C13 C 0.193681350 1.064327730 0.132834300 C14 C 0.181813480 0.852562520 0.177418480 C15 C -0.047909930 1.044810470 0.339529430 C16 C -0.104973520 1.027021140 0.330573600 C17 C 0.346342340 1.183892390 0.034996170 C18 C 0.002389060 0.991374090 0.225216100 C19 C 0.322411780 1.105261930 0.032035260 C20 C 0.117222810 0.926903800 0.211897800 C21 C 0.264447560 1.303011230 0.143469620 C22 C -0.031326350 0.922798290 0.386977840 C23 C 0.109967440 1.176767260 0.240866160 C24 C 0.086426710 1.100016820 0.238139680 C25 C 0.240429220 1.220127770 0.139286410 C26 C 0.500996500 1.303031530 -0.064714000 C27 C 0.061528630 0.726333630 0.386435800 C28 C -0.452562140 1.014780770 0.446126220 C29 C 0.403716800 1.341327980 0.032608330 N1 N 0.202205220 0.737110650 0.216852360 N2 N -0.207017560 0.966755660 0.264352410 N3 N 0.474631640 1.226706180 -0.064832410 H1 H 0.232373670 0.951687610 0.064384360 H2 H 0.278535170 0.712326990 0.141602340 H3 H 0.053119630 0.943701420 0.120960950 H4 H -0.129629900 0.941374300 0.188981230 H5 H -0.329114010 1.069155280 0.493467520 H6 H 0.264271100 0.825184990 0.096460450 H7 H -0.130576030 1.072271410 0.420679890 H8 H 0.404856020 1.077841350 -0.048901490 H9 H -0.113125320 0.947949020 0.468395710 H10 H 0.030623920 1.206342120 0.319740800 H11 H 0.550265970 1.200660980 -0.139358790 H12 H 0.427774400 1.401728610 0.029896790 H13 H -0.559674760 1.025156540 0.506760360 H14 H 0.033166810 0.692546340 0.437917220 H15 H -0.358814300 0.962959890 0.317608510 H16 H 0.219812950 0.638311960 0.250421370 H17 H 0.604993390 1.330524110 -0.147841060 O1 O -0.105763140 0.833830200 0.522249760 O2 O 0.173462100 1.335638360 0.233537250 O3 O -0.525221370 1.069207800 0.570942490 #END data_TH1_02711 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,+y,1/2-z 4 1/2-x,1/2-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,-y,1/2+z 8 1/2+x,1/2+y,1/2-z _cell_length_a 14.8349 _cell_length_b 16.4657 _cell_length_c 23.9399 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.207457920 0.286034910 0.940961620 C2 C -0.021211750 0.057767700 1.059105020 C3 C 0.023780200 0.487996820 0.926137600 C4 C 0.184336130 0.187321090 1.023960640 C5 C 0.126763480 0.132199120 1.051506960 C6 C 0.073903940 0.644456720 0.957963520 C7 C 0.061615280 0.346079980 0.916025160 C8 C -0.042986630 0.554736490 0.919859530 C9 C 0.040093270 0.115783600 1.030419290 C10 C 0.110512230 0.502968140 0.947631620 C11 C 0.100394290 0.039602100 1.127456770 C12 C 0.011529960 0.155196810 0.981356390 C13 C 0.209704040 0.251123510 0.881856410 C14 C 0.173290350 0.439221470 0.953394930 C15 C 0.047575640 0.256756370 0.901128960 C16 C 0.067627870 0.209016530 0.954416790 C17 C 0.276173740 0.203051330 0.796579690 C18 C 0.154505310 0.224954220 0.976033370 C19 C 0.285842800 0.235452270 0.850768260 C20 C 0.148494300 0.361940630 0.937665290 C21 C 0.179047430 0.152747810 0.717415130 C22 C 0.000432290 0.408373240 0.910427490 C23 C 0.113550270 0.203572460 0.807291120 C24 C 0.122857700 0.235199970 0.860186290 C25 C 0.190081980 0.186913510 0.774504940 C26 C 0.344165290 0.155188860 0.711534570 C27 C -0.010516630 0.634194120 0.937606040 C28 C 0.016331830 0.021124350 1.109403830 C29 C 0.263408030 0.138285430 0.687840260 N1 N 0.133293840 0.581388390 0.963058320 N2 N 0.154678820 0.093335410 1.099805080 N3 N 0.351366120 0.186603180 0.764215460 H1 H 0.274478290 0.298311040 0.957660860 H2 H 0.195390320 0.591962690 0.978427270 H3 H 0.251097530 0.199568330 1.040581140 H4 H 0.216718530 0.105175820 1.114821260 H5 H -0.055565520 0.141256930 0.966199960 H6 H 0.240055280 0.451420770 0.970026760 H7 H -0.019346190 0.244503480 0.884457690 H8 H 0.352590090 0.247692310 0.867413000 H9 H -0.066851400 0.398850520 0.894025190 H10 H 0.048236140 0.190478850 0.789094680 H11 H 0.412901700 0.198198270 0.780094060 H12 H 0.259933410 0.113464080 0.646067610 H13 H -0.024991790 -0.021642420 1.132209700 H14 H -0.055944600 0.685314650 0.934091520 H15 H 0.129430530 0.012990200 1.164718490 H16 H 0.099214830 0.703011430 0.971352260 H17 H 0.407536890 0.144853070 0.690214200 O1 O -0.118944160 0.542911940 0.901220590 O2 O 0.104568460 0.138280790 0.697416420 O3 O -0.097028600 0.042664680 1.041389370 #END data_TH1_02712 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 -x,-y,-z 4 +x,-y,1/2+z _cell_length_a 21.0724 _cell_length_b 17.7741 _cell_length_c 13.5213 _cell_angle_alpha 90.0 _cell_angle_beta 106.8028 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.386380530 0.728113790 0.525999560 C2 C 0.154612250 0.593320420 0.239904710 C3 C 0.408869790 0.923545140 0.349950800 C4 C 0.268576370 0.671902590 0.491347100 C5 C 0.213146080 0.639290900 0.419495010 C6 C 0.422348460 1.067252380 0.436091160 C7 C 0.394930280 0.789867090 0.368150980 C8 C 0.416440230 0.988364850 0.284754130 C9 C 0.212779490 0.627666430 0.316364250 C10 C 0.408473320 0.934022370 0.452949740 C11 C 0.103657460 0.586456630 0.381494220 C12 C 0.268590260 0.649069720 0.285768120 C13 C 0.442454670 0.676583990 0.516945940 C14 C 0.401272860 0.872146090 0.514071640 C15 C 0.386944590 0.707238660 0.335829220 C16 C 0.322733060 0.680909270 0.355788440 C17 C 0.537952420 0.596850010 0.576002300 C18 C 0.322463200 0.692267890 0.459125920 C19 C 0.489242210 0.643065210 0.597674680 C20 C 0.394617310 0.801165360 0.471479670 C21 C 0.589966890 0.536447580 0.449678450 C22 C 0.401966050 0.850325140 0.308611830 C23 C 0.490369150 0.620088410 0.392634230 C24 C 0.442792510 0.665215840 0.413640880 C25 C 0.538844270 0.585064190 0.473478030 C26 C 0.633587820 0.517202830 0.636842890 C27 C 0.423136250 1.061067290 0.336613080 C28 C 0.100113750 0.573742430 0.281272940 C29 C 0.637233090 0.503555250 0.540084770 N1 N 0.415274890 1.006145070 0.493417340 N2 N 0.158145030 0.618187580 0.449373340 N3 N 0.585724040 0.562314950 0.655403000 H1 H 0.386142650 0.736867670 0.605716930 H2 H 0.414978600 1.013511380 0.567134130 H3 H 0.268359110 0.680634180 0.570758160 H4 H 0.158513370 0.626561180 0.523203100 H5 H 0.266757300 0.639381000 0.205837630 H6 H 0.401032940 0.880838690 0.593479800 H7 H 0.387179630 0.698503430 0.256230230 H8 H 0.488994000 0.651800410 0.677070900 H9 H 0.402470330 0.844144230 0.229085200 H10 H 0.492409780 0.609894860 0.314569900 H11 H 0.584992540 0.570826980 0.728703850 H12 H 0.675703650 0.467599940 0.527918400 H13 H 0.056304550 0.548540960 0.229460200 H14 H 0.428808920 1.110491630 0.293282520 H15 H 0.063681690 0.572282430 0.413617680 H16 H 0.427255080 1.120773560 0.475906680 H17 H 0.668251210 0.493270590 0.704931800 O1 O 0.416889530 0.980393220 0.194783800 O2 O 0.591592410 0.525493040 0.360811000 O3 O 0.153328570 0.582744670 0.149635590 #END data_TH1_02713 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,1/2+y,1/2-z 4 1/2-x,-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,1/2-y,1/2+z 8 1/2+x,+y,1/2-z _cell_length_a 27.3909 _cell_length_b 31.2217 _cell_length_c 10.5431 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.621523150 0.895270530 0.193396480 C2 C 0.553440360 0.830007960 -0.290279060 C3 C 0.491690210 0.961206360 0.317946600 C4 C 0.610584620 0.831271040 0.039718870 C5 C 0.593566080 0.816617100 -0.078803340 C6 C 0.452428360 0.947458680 0.558449490 C7 C 0.553846230 0.945607420 0.162143000 C8 C 0.446856930 0.985049280 0.354563630 C9 C 0.571522720 0.845090650 -0.165015200 C10 C 0.514042070 0.932281350 0.402283300 C11 C 0.582137750 0.758748590 -0.226391130 C12 C 0.566662400 0.888495310 -0.131335350 C13 C 0.655461120 0.931784300 0.154300250 C14 C 0.556551400 0.909849200 0.366564830 C15 C 0.580908950 0.948550290 0.035748930 C16 C 0.583249290 0.902854250 -0.015697450 C17 C 0.729284500 0.973238500 0.149389450 C18 C 0.605320410 0.873925240 0.070004830 C19 C 0.702790410 0.937675870 0.194742990 C20 C 0.575932400 0.916653320 0.247743800 C21 C 0.735344620 1.039936160 0.015594260 C22 C 0.512359300 0.967474730 0.197169880 C23 C 0.659333170 0.995436250 0.024474110 C24 C 0.633418600 0.960746200 0.068644730 C25 C 0.707765590 1.002318880 0.064065490 C26 C 0.803571440 1.014279760 0.145901070 C27 C 0.429151540 0.975700780 0.481951990 C28 C 0.560621030 0.784426240 -0.313549830 C29 C 0.785055660 1.043424250 0.063799610 N1 N 0.493616540 0.926178190 0.521074820 N2 N 0.598288360 0.773918670 -0.112198530 N3 N 0.776951470 0.980096510 0.188194790 H1 H 0.638546400 0.872935370 0.259483810 H2 H 0.509670900 0.905466810 0.581268890 H3 H 0.627541870 0.809034070 0.105576260 H4 H 0.614069900 0.753601160 -0.050362770 H5 H 0.549527290 0.909595350 -0.199783370 H6 H 0.573520300 0.887598460 0.432361310 H7 H 0.563907850 0.970850820 -0.030234720 H8 H 0.719734930 0.915423930 0.260578160 H9 H 0.494282110 0.989957530 0.134458140 H10 H 0.643815940 1.018404220 -0.041251190 H11 H 0.792276110 0.959248280 0.249252210 H12 H 0.807040250 1.070133290 0.032092960 H13 H 0.548224260 0.771460090 -0.403058880 H14 H 0.396628180 0.992033110 0.514274920 H15 H 0.587789990 0.724818200 -0.241993590 H16 H 0.439821550 0.940103920 0.653360750 H17 H 0.840413790 1.016340030 0.182730510 O1 O 0.426821370 1.010395810 0.282372230 O2 O 0.717224160 1.065660060 -0.058808400 O3 O 0.534104960 0.854329010 -0.366727120 #END data_TH1_02714 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 11.0715 _cell_length_b 15.5268 _cell_length_c 23.6962 _cell_angle_alpha 90.0 _cell_angle_beta 133.1537 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.549394140 0.518101190 0.219909770 C2 C 0.676329760 0.166087090 0.191013460 C3 C 0.782321520 0.515730410 0.458160000 C4 C 0.659812790 0.411503670 0.180025740 C5 C 0.688760890 0.325079260 0.173900990 C6 C 1.009853030 0.641944780 0.562237000 C7 C 0.596336460 0.456680230 0.328911560 C8 C 0.857775770 0.510912270 0.539426530 C9 C 0.646401670 0.257473760 0.197205490 C10 C 0.824158140 0.582332220 0.433844180 C11 C 0.789068960 0.222247510 0.138198920 C12 C 0.574599120 0.277274690 0.226789980 C13 C 0.364898360 0.516621620 0.175110970 C14 C 0.751821010 0.586275500 0.356635430 C15 C 0.469985740 0.394326530 0.263393680 C16 C 0.546261450 0.361586980 0.232812680 C17 C 0.081154520 0.562615190 0.081646450 C18 C 0.589370920 0.428871030 0.209197630 C19 C 0.247012770 0.572878260 0.117346380 C20 C 0.639423290 0.523908880 0.305243950 C21 C -0.138055840 0.484474160 0.067372200 C22 C 0.667057840 0.452936710 0.404290690 C23 C 0.159719910 0.439465300 0.163795170 C24 C 0.321660590 0.449386800 0.198706220 C25 C 0.036446210 0.495931520 0.104596340 C26 C -0.202273270 0.609790640 -0.012327270 C27 C 0.975055580 0.579676450 0.589348550 C28 C 0.751279500 0.154276810 0.159552720 C29 C -0.253501540 0.547079670 0.006990430 N1 N 0.937632750 0.644034230 0.486989270 N2 N 0.759440160 0.305396100 0.144826320 N3 N -0.040424560 0.618090850 0.023378140 H1 H 0.582689030 0.569987020 0.201684790 H2 H 0.967384900 0.691632830 0.469464390 H3 H 0.692963040 0.463205390 0.161881150 H4 H 0.789659940 0.353871590 0.128190290 H5 H 0.543424280 0.223777990 0.244232340 H6 H 0.784948090 0.637945700 0.338455960 H7 H 0.436753790 0.342519160 0.281596820 H8 H 0.280220290 0.624557170 0.099210190 H9 H 0.637473610 0.402511480 0.424824880 H10 H 0.121300910 0.388801840 0.180138620 H11 H -0.008155570 0.665760170 0.007049290 H12 H -0.382450650 0.542203950 -0.022335520 H13 H 0.776253250 0.089229890 0.153599160 H14 H 1.034269910 0.579785340 0.649208530 H15 H 0.844765750 0.214740920 0.114707060 H16 H 1.096617330 0.693539520 0.598447450 H17 H -0.286210230 0.656866760 -0.057023960 O1 O 0.822946820 0.453342880 0.561754820 O2 O -0.179509180 0.426754370 0.086579830 O3 O 0.640316410 0.106239200 0.211046090 #END data_TH1_02715 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 +z,+x,+y 3 +y,+z,+x 4 -x,-y,-z 5 -z,-x,-y 6 -y,-z,-x _cell_length_a 18.4116 _cell_length_b 18.4116 _cell_length_c 18.4116 _cell_angle_alpha 111.3385 _cell_angle_beta 111.3385 _cell_angle_gamma 111.3385 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.860092290 0.674317490 0.394277050 C2 C 0.536327260 0.283921350 0.095642040 C3 C 0.959488610 0.744430430 0.234649300 C4 C 0.681262280 0.543729300 0.302323950 C5 C 0.604272770 0.448266050 0.229046690 C6 C 0.995454990 0.907894680 0.240488110 C7 C 0.909091460 0.643409410 0.285410440 C8 C 0.993649400 0.764161220 0.177826800 C9 C 0.616983080 0.384752170 0.173107490 C10 C 0.945446510 0.806547230 0.290346800 C11 C 0.438822910 0.323387060 0.140433910 C12 C 0.707759000 0.417819410 0.191275540 C13 C 0.933144850 0.663018470 0.453138100 C14 C 0.913044060 0.787140170 0.343960440 C15 C 0.885460960 0.558357590 0.291894130 C16 C 0.782981920 0.510968180 0.262761480 C17 C 1.047915910 0.689202570 0.593710370 C18 C 0.769253540 0.574013320 0.318418990 C19 C 0.982662220 0.707412940 0.550069590 C20 C 0.895288950 0.706378320 0.341051780 C21 C 1.130967760 0.606870270 0.584413990 C22 C 0.940724220 0.662467740 0.233131850 C23 C 1.010679210 0.582331030 0.440271510 C24 C 0.946966000 0.600023110 0.397556980 C25 C 1.062345680 0.626624580 0.539182890 C26 C 1.162636230 0.716475080 0.735398160 C27 C 1.010411290 0.851153510 0.185508590 C28 C 0.446215050 0.258705240 0.084091690 C29 C 1.179848910 0.657130070 0.687124310 N1 N 0.963969710 0.887149510 0.291695740 N2 N 0.514853150 0.415526000 0.210986640 N3 N 1.098869530 0.732696340 0.691036370 H1 H 0.849456610 0.722928290 0.437192520 H2 H 0.953874430 0.931498060 0.331599410 H3 H 0.670698630 0.592173580 0.345085760 H4 H 0.505919780 0.461096590 0.251096700 H5 H 0.715202020 0.367162750 0.146954070 H6 H 0.902439700 0.835539730 0.386717530 H7 H 0.896078380 0.509821870 0.249038280 H8 H 0.972056170 0.755833970 0.592796850 H9 H 0.952245240 0.616085600 0.189553180 H10 H 1.023413320 0.534548550 0.400298260 H11 H 1.088432680 0.777447590 0.729914250 H12 H 1.230746670 0.645775890 0.724267250 H13 H 0.384729970 0.186319240 0.028857170 H14 H 1.035346300 0.869504870 0.145821810 H15 H 0.372492410 0.305971800 0.132926740 H16 H 1.007513100 0.972786410 0.247080080 H17 H 1.198251890 0.754422360 0.811691640 O1 O 1.006306470 0.710866610 0.128804180 O2 O 1.144574240 0.552563120 0.538107800 O3 O 0.545959880 0.227455240 0.046070280 #END data_TH1_02716 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 -x,-y,-z 4 +x,-y,1/2+z _cell_length_a 14.1866 _cell_length_b 11.5453 _cell_length_c 25.3926 _cell_angle_alpha 90.0 _cell_angle_beta 60.1652 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.757534740 0.244306260 0.838510060 C2 C 0.351730640 0.063781880 0.869164940 C3 C 0.932778210 0.293756580 0.644397920 C4 C 0.547385960 0.253291890 0.893267270 C5 C 0.450457270 0.207005610 0.899382130 C6 C 1.034409140 0.503316580 0.592770350 C7 C 0.825810220 0.177819120 0.733977940 C8 C 0.991784110 0.304678620 0.577135120 C9 C 0.453412190 0.113324140 0.863119210 C10 C 0.927960630 0.386739390 0.681509110 C11 C 0.255378710 0.210142710 0.948194170 C12 C 0.554617360 0.066301580 0.820553090 C13 C 0.811083980 0.136811460 0.847229220 C14 C 0.871790700 0.375409690 0.745243440 C15 C 0.765213960 0.071143230 0.770931660 C16 C 0.649302510 0.111368270 0.814520670 C17 C 0.899514320 0.021216130 0.888562670 C18 C 0.645194750 0.205450310 0.851222180 C19 C 0.852462290 0.127066740 0.885919190 C20 C 0.821600170 0.271865370 0.770724210 C21 C 0.953633100 -0.185228490 0.854655160 C22 C 0.880674210 0.189032800 0.671780340 C23 C 0.861233240 -0.060556890 0.813167980 C24 C 0.815285370 0.042689600 0.810525670 C25 C 0.904210980 -0.073181780 0.852256090 C26 C 0.988020710 -0.092986620 0.930549100 C27 C 1.042145750 0.417352590 0.554517170 C28 C 0.252530750 0.120199090 0.914767990 C29 C 0.995115630 -0.187036680 0.896879630 N1 N 0.979312150 0.489693240 0.654431330 N2 N 0.350742470 0.253117910 0.941222270 N3 N 0.941884630 0.008540520 0.926981760 H1 H 0.754315580 0.316898960 0.866836780 H2 H 0.975762140 0.556111450 0.681072690 H3 H 0.544216130 0.325601620 0.921472420 H4 H 0.348820110 0.320151680 0.967119370 H5 H 0.554134350 -0.005763110 0.793323600 H6 H 0.868562350 0.447694260 0.773477060 H7 H 0.768428150 -0.001333660 0.742644490 H8 H 0.849249360 0.199393790 0.914125670 H9 H 0.885892660 0.119101560 0.641956290 H10 H 0.866106440 -0.134836150 0.785808590 H11 H 0.938438260 0.076198660 0.952919000 H12 H 1.032099770 -0.266138920 0.900721140 H13 H 0.175761760 0.088163800 0.921348680 H14 H 1.086317180 0.430814340 0.505929530 H15 H 0.182544280 0.253132350 0.982280520 H16 H 1.071277490 0.587579500 0.576812090 H17 H 1.018374340 -0.092695660 0.962152550 O1 O 0.996889470 0.224624710 0.544000730 O2 O 0.958531860 -0.268529880 0.823348950 O3 O 0.352606500 -0.017856780 0.837956460 #END data_TH1_02717 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,+z 3 1/4-x,1/4+y,1/4+z 4 1/4+x,1/4-y,1/4+z 5 +x,1/2+y,1/2+z 6 -x,1/2-y,1/2+z 7 1/4-x,3/4+y,3/4+z 8 1/4+x,3/4-y,3/4+z 9 1/2+x,+y,1/2+z 10 1/2-x,-y,1/2+z 11 3/4-x,1/4+y,3/4+z 12 3/4+x,1/4-y,3/4+z 13 1/2+x,1/2+y,+z 14 1/2-x,1/2-y,+z 15 3/4-x,3/4+y,1/4+z 16 3/4+x,3/4-y,1/4+z _cell_length_a 15.2678 _cell_length_b 43.0075 _cell_length_c 18.8928 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.453212590 0.332155090 0.283024850 C2 C 0.297239470 0.436523460 0.135054670 C3 C 0.670817340 0.378528070 0.383363630 C4 C 0.315906140 0.365137150 0.253992490 C5 C 0.280402680 0.390720000 0.217179600 C6 C 0.703303090 0.372105750 0.527814810 C7 C 0.582428990 0.366022640 0.281225870 C8 C 0.747033490 0.395184020 0.414409050 C9 C 0.333943840 0.409486060 0.174132360 C10 C 0.615967880 0.359883080 0.425599750 C11 C 0.155848540 0.422428700 0.187824800 C12 C 0.423620560 0.402377070 0.168281890 C13 C 0.496730920 0.313878600 0.223272540 C14 C 0.543883360 0.344190090 0.395596280 C15 C 0.553581590 0.366478980 0.203807810 C16 C 0.458386290 0.377418290 0.204174680 C17 C 0.531713750 0.269236710 0.152353750 C18 C 0.403894200 0.358758470 0.247224380 C19 C 0.486639030 0.282603830 0.209948020 C20 C 0.527865850 0.347370370 0.324233030 C21 C 0.634091230 0.273694600 0.048175650 C22 C 0.652757030 0.381320990 0.310600500 C23 C 0.595214080 0.319427180 0.124017240 C24 C 0.551275500 0.332512990 0.180208640 C25 C 0.586229950 0.287532380 0.109057950 C26 C 0.565862950 0.224223910 0.082051950 C27 C 0.758564470 0.390380140 0.490203270 C28 C 0.203672450 0.441387800 0.145596590 C29 C 0.619252440 0.240494940 0.038393660 N1 N 0.633903980 0.357179970 0.497190410 N2 N 0.192179760 0.397777370 0.222847550 N3 N 0.523006430 0.237854720 0.137508090 H1 H 0.411138910 0.317767590 0.316234840 H2 H 0.594572270 0.343826400 0.527311770 H3 H 0.274021340 0.350800710 0.287079470 H4 H 0.153992440 0.384319460 0.253681520 H5 H 0.463077450 0.417273510 0.134734390 H6 H 0.501956810 0.329856590 0.428655400 H7 H 0.595592680 0.380846320 0.170652470 H8 H 0.444730020 0.268278920 0.243040840 H9 H 0.696218350 0.395845930 0.279532340 H10 H 0.637668850 0.332875000 0.089697650 H11 H 0.483965050 0.224807470 0.168557490 H12 H 0.652256080 0.229040530 -0.005033880 H13 H 0.173015440 0.460707740 0.118592980 H14 H 0.812893700 0.401883210 0.515969000 H15 H 0.086278100 0.425673460 0.196290080 H16 H 0.710823090 0.368261180 0.584149050 H17 H 0.554039880 0.199551670 0.075616360 O1 O 0.795610450 0.411555560 0.378474360 O2 O 0.681948780 0.289253200 0.009820650 O3 O 0.342845400 0.453170000 0.097279200 #END data_TH1_02718 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,+z 3 1/4-x,1/4+y,1/4+z 4 1/4+x,1/4-y,1/4+z 5 +x,1/2+y,1/2+z 6 -x,1/2-y,1/2+z 7 1/4-x,3/4+y,3/4+z 8 1/4+x,3/4-y,3/4+z 9 1/2+x,+y,1/2+z 10 1/2-x,-y,1/2+z 11 3/4-x,1/4+y,3/4+z 12 3/4+x,1/4-y,3/4+z 13 1/2+x,1/2+y,+z 14 1/2-x,1/2-y,+z 15 3/4-x,3/4+y,1/4+z 16 3/4+x,3/4-y,1/4+z _cell_length_a 15.2877 _cell_length_b 35.745 _cell_length_c 19.6221 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.486717980 0.203246230 0.411527050 C2 C 0.599056450 0.301828900 0.629341630 C3 C 0.480997590 0.098335960 0.520100660 C4 C 0.463487610 0.263893100 0.481442120 C5 C 0.492836890 0.287141660 0.534799920 C6 C 0.334894430 0.051733540 0.515994500 C7 C 0.552183120 0.155618020 0.485638940 C8 C 0.483590200 0.062570140 0.558752780 C9 C 0.567485080 0.277530860 0.572960620 C10 C 0.406683820 0.108642400 0.482147200 C11 C 0.475411910 0.342936780 0.601928030 C12 C 0.612590000 0.244327890 0.557151900 C13 C 0.568800110 0.199903280 0.367545760 C14 C 0.404949810 0.142622330 0.445677820 C15 C 0.624870130 0.184847790 0.481295140 C16 C 0.584038140 0.221602570 0.505094350 C17 C 0.654751270 0.201387620 0.265146500 C18 C 0.508982870 0.231580700 0.467164700 C19 C 0.573491160 0.205635330 0.298244740 C20 C 0.477144490 0.165633600 0.447722710 C21 C 0.816070330 0.186883430 0.267915140 C22 C 0.553759840 0.122441570 0.521199880 C23 C 0.723145900 0.185775990 0.373030000 C24 C 0.643889940 0.189907400 0.405418940 C25 C 0.730024550 0.191443440 0.302263250 C26 C 0.739585010 0.203030930 0.161977330 C27 C 0.404222110 0.040168710 0.553454850 C28 C 0.546646270 0.335327590 0.640558320 C29 C 0.814399410 0.193521410 0.194641260 N1 N 0.335176150 0.084863240 0.481163890 N2 N 0.448571200 0.319829500 0.550485460 N3 N 0.661718260 0.206943120 0.195509030 H1 H 0.428802780 0.210958010 0.382282730 H2 H 0.282072460 0.092293340 0.453972730 H3 H 0.405801260 0.271563590 0.452301300 H4 H 0.395171850 0.326650480 0.523116660 H5 H 0.669803150 0.237716450 0.587481830 H6 H 0.347276140 0.150315440 0.416541450 H7 H 0.682693590 0.177146300 0.510499030 H8 H 0.515789600 0.213314160 0.269129490 H9 H 0.609952940 0.113701730 0.550893330 H10 H 0.782289310 0.178141340 0.400144580 H11 H 0.607773640 0.214056580 0.169051500 H12 H 0.874990900 0.190639500 0.166676230 H13 H 0.566219830 0.354167830 0.680902460 H14 H 0.401992440 0.013805100 0.580447630 H15 H 0.435685370 0.367682080 0.609497560 H16 H 0.275388070 0.035474280 0.511456030 H17 H 0.737068920 0.208072360 0.107579910 O1 O 0.547756720 0.053091130 0.592157870 O2 O 0.882444340 0.178215250 0.299376250 O3 O 0.663981120 0.293929300 0.663217520 #END data_TH1_02719 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 23.5228 _cell_length_b 19.3577 _cell_length_c 11.938 _cell_angle_alpha 90.0 _cell_angle_beta 94.9023 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.233164470 1.072350840 0.246441090 C2 C 0.442988330 1.151896850 0.504661580 C3 C 0.180382280 1.270567930 0.108977320 C4 C 0.341254410 1.052771760 0.296708620 C5 C 0.391390880 1.073657050 0.360963710 C6 C 0.150470510 1.287997530 -0.120278650 C7 C 0.212271640 1.195826760 0.263773510 C8 C 0.162582100 1.340364220 0.067435360 C9 C 0.390389140 1.129409210 0.436450930 C10 C 0.182200580 1.214269040 0.034759850 C11 C 0.491768050 1.058623850 0.411852150 C12 C 0.338570310 1.164153350 0.447015470 C13 C 0.192340510 1.060356650 0.337410020 C14 C 0.199137530 1.148306620 0.075081540 C15 C 0.230173480 1.175564190 0.385363700 C16 C 0.289595750 1.143843010 0.384367550 C17 C 0.123818720 0.999464910 0.438201010 C18 C 0.291187430 1.087768870 0.308871430 C19 C 0.159472730 1.002365370 0.349186860 C20 C 0.213908780 1.139724640 0.188344230 C21 C 0.084345710 1.052459950 0.608170880 C22 C 0.195727900 1.260169440 0.224268960 C23 C 0.155871540 1.113492120 0.499755160 C24 C 0.190692910 1.116415150 0.412923320 C25 C 0.121779860 1.054930990 0.513983470 C26 C 0.055218370 0.937570920 0.537878440 C27 C 0.147796070 1.344252940 -0.053471290 C28 C 0.493731510 1.111765020 0.485885520 C29 C 0.051258740 0.989073250 0.613614160 N1 N 0.167076490 1.224661330 -0.078655060 N2 N 0.442451480 1.039574630 0.350727370 N3 N 0.090216710 0.941904920 0.452406280 H1 H 0.234419010 1.029086240 0.188201550 H2 H 0.168407800 1.184304860 -0.131608610 H3 H 0.342485610 1.009681020 0.238685420 H4 H 0.443070340 0.999699180 0.296658740 H5 H 0.339219640 1.206863540 0.505837230 H6 H 0.200393720 1.105196770 0.017101710 H7 H 0.228922120 1.218766880 0.443508650 H8 H 0.160729500 0.959281460 0.291156800 H9 H 0.193876960 1.304551250 0.279209430 H10 H 0.153329660 1.155318290 0.559496570 H11 H 0.091742410 0.902277610 0.398082220 H12 H 0.023164850 0.984098240 0.680303480 H13 H 0.533418440 1.125585600 0.533005650 H14 H 0.134494950 1.393672570 -0.088943540 H15 H 0.529013900 1.028217390 0.396792800 H16 H 0.139652750 1.289884990 -0.210260230 H17 H 0.030978050 0.890112510 0.540574200 O1 O 0.160734130 1.390103870 0.130796280 O2 O 0.081955330 1.100294430 0.675103480 O3 O 0.442994720 1.200395160 0.570904030 #END data_TH1_02720 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,+z 3 1/4-x,1/4+y,1/4+z 4 1/4+x,1/4-y,1/4+z 5 +x,1/2+y,1/2+z 6 -x,1/2-y,1/2+z 7 1/4-x,3/4+y,3/4+z 8 1/4+x,3/4-y,3/4+z 9 1/2+x,+y,1/2+z 10 1/2-x,-y,1/2+z 11 3/4-x,1/4+y,3/4+z 12 3/4+x,1/4-y,3/4+z 13 1/2+x,1/2+y,+z 14 1/2-x,1/2-y,+z 15 3/4-x,3/4+y,1/4+z 16 3/4+x,3/4-y,1/4+z _cell_length_a 35.4589 _cell_length_b 22.5519 _cell_length_c 14.2835 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.491604090 0.243926940 0.519717720 C2 C 0.454962790 0.471113130 0.352631740 C3 C 0.414344470 0.245085430 0.753007210 C4 C 0.473331880 0.304915430 0.372925760 C5 C 0.464555130 0.360934080 0.334883540 C6 C 0.366579330 0.149514180 0.788449150 C7 C 0.462899880 0.290011410 0.657956520 C8 C 0.388438650 0.248510450 0.834697450 C9 C 0.464173750 0.411804820 0.391963720 C10 C 0.414918110 0.194862420 0.694524850 C11 C 0.447533710 0.420448050 0.201716090 C12 C 0.472683240 0.406039430 0.487762680 C13 C 0.529727050 0.255824570 0.565858630 C14 C 0.439604210 0.192089130 0.617259900 C15 C 0.491088520 0.337265330 0.626725430 C16 C 0.481254240 0.351400760 0.525013960 C17 C 0.594986120 0.239544560 0.602718860 C18 C 0.481540490 0.300667950 0.466917720 C19 C 0.561945220 0.222447660 0.554884680 C20 C 0.463195170 0.239314130 0.599784140 C21 C 0.629781030 0.308404150 0.711632300 C22 C 0.438788190 0.292639220 0.733339240 C23 C 0.561743050 0.323154120 0.670638830 C24 C 0.529468340 0.306532350 0.624010800 C25 C 0.595108860 0.289943780 0.660838220 C26 C 0.660339560 0.222400400 0.638689780 C27 C 0.364619590 0.196458280 0.847394180 C28 C 0.446672010 0.471072960 0.252690060 C29 C 0.662362330 0.270336700 0.695595300 N1 N 0.390829390 0.148134410 0.714054360 N2 N 0.456160470 0.366743090 0.240637430 N3 N 0.627862620 0.206944860 0.593216660 H1 H 0.491818470 0.204799550 0.474861170 H2 H 0.391287560 0.112241870 0.672116780 H3 H 0.473547450 0.265930070 0.328270650 H4 H 0.456447990 0.330284210 0.199926350 H5 H 0.472145270 0.446040600 0.529822320 H6 H 0.439827470 0.153124400 0.572560060 H7 H 0.490871420 0.376332990 0.671515270 H8 H 0.562148540 0.183474000 0.510203770 H9 H 0.437663830 0.330658730 0.779690560 H10 H 0.562760050 0.361707280 0.715893460 H11 H 0.627710570 0.170898520 0.551595330 H12 H 0.688475220 0.281406450 0.730606650 H13 H 0.439743130 0.512892010 0.219854940 H14 H 0.345131440 0.196217750 0.905642780 H15 H 0.441462190 0.419547590 0.127407700 H16 H 0.349113420 0.110462100 0.796762160 H17 H 0.684242630 0.193606780 0.625925710 O1 O 0.387509770 0.291915770 0.886498890 O2 O 0.630455930 0.352192010 0.762649250 O3 O 0.454469970 0.515988690 0.401249030 #END data_TH1_02721 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 -x,-y,-z 4 +x,-y,1/2+z _cell_length_a 13.3228 _cell_length_b 10.7585 _cell_length_c 28.8098 _cell_angle_alpha 90.0 _cell_angle_beta 43.7081 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.490782860 0.863531260 0.896000480 C2 C 0.229128970 0.527799050 0.849999310 C3 C 0.886689100 0.954177690 0.691057450 C4 C 0.267807890 0.799740950 0.921165880 C5 C 0.208022250 0.716146730 0.908657360 C6 C 0.973571460 1.199971640 0.649126840 C7 C 0.712708550 0.807241200 0.779670730 C8 C 1.024473550 0.978583610 0.619648170 C9 C 0.291012210 0.616551040 0.863586160 C10 C 0.801386320 1.052463740 0.736797070 C11 C 0.005546300 0.651334750 0.929475950 C12 C 0.434834070 0.601410760 0.831061900 C13 C 0.542236670 0.775507170 0.917021210 C14 C 0.670931730 1.028237170 0.804400670 C15 C 0.646466400 0.680210110 0.812460400 C16 C 0.493366760 0.682910470 0.843206510 C17 C 0.569118320 0.697137330 0.985607270 C18 C 0.408846250 0.782534230 0.888589800 C19 C 0.513123930 0.786821550 0.973446310 C20 C 0.628063080 0.906795400 0.825088480 C21 C 0.713138450 0.502334880 0.953131170 C22 C 0.840005780 0.831062670 0.713708080 C23 C 0.681387010 0.588429910 0.883606250 C24 C 0.626832430 0.675878380 0.871654230 C25 C 0.653510290 0.597471930 0.940832450 C26 C 0.594671480 0.620309840 1.055029260 C27 C 1.060574760 1.109813890 0.602613010 C28 C 0.079399330 0.553726230 0.886768640 C29 C 0.676523440 0.522287320 1.014021170 N1 N 0.847604760 1.173525090 0.714359010 N2 N 0.066529350 0.730827800 0.940578080 N3 N 0.541876240 0.705801250 1.041878360 H1 H 0.425522810 0.940381980 0.931017800 H2 H 0.786399790 1.243708200 0.747173560 H3 H 0.202843190 0.876304670 0.956040400 H4 H 0.007348590 0.802160050 0.972804810 H5 H 0.495862090 0.523832300 0.796655080 H6 H 0.605892500 1.104756730 0.839298430 H7 H 0.711631010 0.603481270 0.777491960 H8 H 0.448124310 0.863386610 1.008313770 H9 H 0.908111700 0.757487980 0.677257690 H10 H 0.746722980 0.510626100 0.850116190 H11 H 0.481466510 0.777192190 1.073848160 H12 H 0.716720590 0.456225330 1.025798260 H13 H 0.028126610 0.492483050 0.879051220 H14 H 1.159573280 1.133728010 0.551384370 H15 H -0.105739580 0.672055550 0.957233140 H16 H 0.998596480 1.297940510 0.637412770 H17 H 0.566358010 0.636656390 1.100472670 O1 O 1.100340010 0.894166140 0.578994430 O2 O 0.786988760 0.414776660 0.914683250 O3 O 0.299743620 0.440409470 0.810863040 #END data_TH1_02722 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,-z _cell_length_a 10.9948 _cell_length_b 13.9292 _cell_length_c 17.624 _cell_angle_alpha 50.4996 _cell_angle_beta 115.1285 _cell_angle_gamma 124.2164 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.996177500 0.941204080 0.786230390 C2 C 0.550109350 1.149754890 0.605955220 C3 C 0.890078970 0.784291800 0.609057880 C4 C 0.929166120 1.140768440 0.706844610 C5 C 0.817543690 1.187750800 0.663344850 C6 C 1.106575220 0.853050160 0.519615520 C7 C 0.823015320 0.804328770 0.710877180 C8 C 0.845589270 0.726405250 0.549020010 C9 C 0.668775770 1.101348870 0.651714620 C10 C 1.037987080 0.871927260 0.620850450 C11 C 0.746944430 1.368343080 0.588877930 C12 C 0.632728320 0.967091390 0.684131810 C13 C 0.938049700 0.811574240 0.884549350 C14 C 1.078932630 0.926212470 0.677961530 C15 C 0.722039100 0.779474050 0.765572370 C16 C 0.741525670 0.921063360 0.726600290 C17 C 0.946270130 0.653671760 1.060433510 C18 C 0.890495430 1.008875160 0.737850180 C19 C 1.016617270 0.777927070 0.976620790 C20 C 0.971937820 0.892209920 0.722132190 C21 C 0.722655670 0.433902680 1.138182520 C22 C 0.783256110 0.751437150 0.655112500 C23 C 0.720624660 0.602421920 0.955267920 C24 C 0.789105980 0.723650280 0.873383050 C25 C 0.798003270 0.565201250 1.050339160 C26 C 0.956961600 0.496979130 1.236748060 C27 C 0.966427990 0.768273620 0.505333380 C28 C 0.601911680 1.290570190 0.575532230 C29 C 0.814781040 0.407385770 1.232185990 N1 N 1.142865370 0.904079010 0.575435990 N2 N 0.852687200 1.319832520 0.631351010 N3 N 1.022144320 0.616765180 1.154086100 H1 H 1.111095900 1.009003030 0.794885840 H2 H 1.248632750 0.966802510 0.583974340 H3 H 1.043647640 1.208269050 0.715477270 H4 H 0.959206600 1.381481450 0.639740880 H5 H 0.517209540 0.903136650 0.674116850 H6 H 1.193386540 0.993749710 0.686603320 H7 H 0.607295750 0.711781770 0.756922510 H8 H 1.131086310 0.845478600 0.985215960 H9 H 0.670366650 0.683703000 0.644605650 H10 H 0.606641540 0.532097820 0.949987390 H11 H 1.128225540 0.680222540 1.161136000 H12 H 0.766356280 0.313431310 1.298931450 H13 H 0.520879870 1.331908760 0.541685120 H14 H 0.941223700 0.729604550 0.460754580 H15 H 0.787500050 1.473134790 0.566767890 H16 H 1.197771130 0.885270890 0.487765710 H17 H 1.027095290 0.479041410 1.305891950 O1 O 0.717205090 0.649851340 0.537832500 O2 O 0.593474330 0.355367610 1.130918000 O3 O 0.419774260 1.076003240 0.595135250 #END data_TH1_02723 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,1/2-z 3 -x,1/2+y,-z 4 1/2-x,-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,1/2+z 7 +x,1/2-y,+z 8 1/2+x,+y,1/2-z _cell_length_a 11.5361 _cell_length_b 34.5912 _cell_length_c 14.5135 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.184034760 0.105794730 0.416557250 C2 C 0.335810810 -0.038109480 0.582345050 C3 C 0.513355650 0.163832490 0.390277730 C4 C 0.184543650 0.030922710 0.416278480 C5 C 0.223221830 -0.003438970 0.458540580 C6 C 0.583370050 0.196682910 0.223961020 C7 C 0.369716280 0.128789260 0.477942940 C8 C 0.628013780 0.183400530 0.386210250 C9 C 0.294496020 -0.002066380 0.537182210 C10 C 0.441234760 0.161815220 0.312205180 C11 C 0.227755980 -0.072925060 0.462661690 C12 C 0.326776750 0.034137090 0.573203630 C13 C 0.126738730 0.126779960 0.497200240 C14 C 0.332670400 0.143192290 0.316853760 C15 C 0.315718280 0.109121320 0.561844470 C16 C 0.289113040 0.067703860 0.532044680 C17 C -0.022612900 0.161308080 0.577893740 C18 C 0.217563180 0.065919460 0.453105640 C19 C 0.017525150 0.142847200 0.497367360 C20 C 0.298124110 0.126969370 0.399033330 C21 C 0.006319480 0.182712080 0.742310500 C22 C 0.475646470 0.146978670 0.473278680 C23 C 0.158915540 0.146626360 0.654698810 C24 C 0.198236760 0.128598720 0.576165010 C25 C 0.047711800 0.163319560 0.656995210 C26 C -0.173342490 0.195862060 0.657396080 C27 C 0.656824530 0.199639360 0.296421040 C28 C 0.296383620 -0.073631840 0.538362240 C29 C -0.110149370 0.198802870 0.735734020 N1 N 0.478580480 0.178426680 0.230618510 N2 N 0.191618600 -0.039108970 0.423234770 N3 N -0.132005350 0.177765400 0.580354010 H1 H 0.128837970 0.104400130 0.355650930 H2 H 0.426835250 0.176949600 0.174841260 H3 H 0.129565470 0.029546590 0.355608570 H4 H 0.140620270 -0.040022830 0.366956610 H5 H 0.381717670 0.034211230 0.633795240 H6 H 0.277661390 0.141796000 0.256204040 H7 H 0.370839280 0.110513620 0.622654310 H8 H -0.037430110 0.141455280 0.436686370 H9 H 0.533174520 0.149026300 0.532132150 H10 H 0.210926230 0.148665500 0.716712950 H11 H -0.182177330 0.176292590 0.523675260 H12 H -0.145279700 0.213304760 0.795558180 H13 H 0.323530720 -0.100863030 0.567949740 H14 H 0.739157130 0.214263850 0.288963550 H15 H 0.197593640 -0.099011370 0.429050330 H16 H 0.603271090 0.208562980 0.156744150 H17 H -0.260002460 0.207632860 0.651215360 O1 O 0.692156130 0.185454900 0.453513180 O2 O 0.066339410 0.184778380 0.811972340 O3 O 0.398031170 -0.037519040 0.650938890 #END data_TH1_02724 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,1/2+y,1/2-z 4 1/2-x,-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,1/2-y,1/2+z 8 1/2+x,+y,1/2-z _cell_length_a 16.1069 _cell_length_b 26.8417 _cell_length_c 21.0648 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.354793500 0.037484370 0.690796810 C2 C 0.210232480 -0.018456380 0.932663180 C3 C 0.138909270 0.099578710 0.598988700 C4 C 0.359861680 0.040003900 0.813643740 C5 C 0.322853790 0.025670450 0.871489670 C6 C 0.143223430 0.193284870 0.542040550 C7 C 0.209265800 0.034327450 0.656785270 C8 C 0.062157500 0.118652000 0.568191640 C9 C 0.249816440 -0.003115540 0.871958020 C10 C 0.212375640 0.127967110 0.599581150 C11 C 0.323433370 0.026422100 0.985652220 C12 C 0.214079610 -0.017450190 0.813798280 C13 C 0.365691410 -0.012673980 0.657557020 C14 C 0.284798690 0.109507970 0.628915830 C15 C 0.219798880 -0.015719750 0.690364650 C16 C 0.250111010 -0.003493290 0.757294950 C17 C 0.437166440 -0.077421590 0.600969730 C18 C 0.323457540 0.025413130 0.757491930 C19 C 0.437524840 -0.030036630 0.629860160 C20 C 0.282633680 0.063213590 0.657040650 C21 C 0.363445430 -0.156629040 0.570067070 C22 C 0.138639980 0.052403000 0.628129240 C23 C 0.292135520 -0.087842670 0.629087270 C24 C 0.292368810 -0.041602390 0.657303610 C25 C 0.364570790 -0.106605260 0.600388970 C26 C 0.509943930 -0.141780500 0.544295150 C27 C 0.070602840 0.167905730 0.539791710 C28 C 0.253258900 -0.001222110 0.989430800 C29 C 0.442296450 -0.171703310 0.542084260 N1 N 0.212450530 0.174380490 0.570867030 N2 N 0.357869640 0.039731600 0.928799200 N3 N 0.508354590 -0.095981300 0.572684510 H1 H 0.411380550 0.059789260 0.690978140 H2 H 0.265086660 0.194629270 0.571346440 H3 H 0.416225260 0.062222480 0.813802980 H4 H 0.410127360 0.060330720 0.928351900 H5 H 0.157858620 -0.039594970 0.815773000 H6 H 0.341177820 0.131712240 0.629108260 H7 H 0.163293680 -0.037987520 0.690183890 H8 H 0.493877760 -0.007808430 0.630045350 H9 H 0.081107600 0.031472580 0.626856790 H10 H 0.237277020 -0.111216260 0.627835370 H11 H 0.560228220 -0.075035790 0.573155040 H12 H 0.445525750 -0.207746700 0.519264740 H13 H 0.227529420 -0.011148770 1.035138320 H14 H 0.016907350 0.183874200 0.516630090 H15 H 0.356260220 0.039554860 1.027294640 H16 H 0.150679910 0.229908860 0.521213300 H17 H 0.569042120 -0.152340620 0.523775010 O1 O -0.002514390 0.094472690 0.567187640 O2 O 0.300770970 -0.182633030 0.569048380 O3 O 0.146534780 -0.043537720 0.934067920 #END data_TH1_02725 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,+y,1/2-z 4 1/2-x,1/2-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,-y,1/2+z 8 1/2+x,1/2+y,1/2-z _cell_length_a 15.1952 _cell_length_b 19.6518 _cell_length_c 18.7733 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.285989940 0.189519170 0.449710050 C2 C 0.135162050 0.259850940 0.175652970 C3 C 0.534689130 0.106601430 0.380819130 C4 C 0.211255240 0.278854910 0.368299110 C5 C 0.175130900 0.294017470 0.300963260 C6 C 0.693215260 0.150206890 0.439976540 C7 C 0.376119690 0.113741360 0.375871570 C8 C 0.617946810 0.075784430 0.354510760 C9 C 0.173095960 0.244453030 0.246867770 C10 C 0.535321870 0.156702210 0.434393010 C11 C 0.105631700 0.374249730 0.222273520 C12 C 0.207676870 0.179384280 0.260866700 C13 C 0.233661880 0.126351510 0.471049170 C14 C 0.455971920 0.185569450 0.458944510 C15 C 0.283028200 0.097007810 0.350626210 C16 C 0.242963290 0.164495500 0.326553590 C17 C 0.145554340 0.054776420 0.546299940 C18 C 0.244594480 0.214732500 0.380414810 C19 C 0.191156930 0.116319760 0.534974990 C20 C 0.377676990 0.164008540 0.429702870 C21 C 0.095534100 -0.060815220 0.504490480 C22 C 0.453630710 0.085621180 0.351976890 C23 C 0.187478710 0.016030520 0.428384520 C24 C 0.232023810 0.076064200 0.417239100 C25 C 0.143408370 0.004285460 0.493155190 C26 C 0.057364460 -0.016078370 0.622547840 C27 C 0.697210410 0.101866260 0.388653560 C28 C 0.101647340 0.328954260 0.167991350 C29 C 0.052732510 -0.066668730 0.573695610 N1 N 0.615193690 0.177248040 0.462673540 N2 N 0.141069930 0.358011870 0.287025350 N3 N 0.102131440 0.043072460 0.609990180 H1 H 0.287235080 0.228300660 0.491244380 H2 H 0.615491800 0.213102780 0.501003050 H3 H 0.212510990 0.317469920 0.409684570 H4 H 0.142598870 0.393399450 0.325808670 H5 H 0.205135680 0.142365810 0.218108750 H6 H 0.457180220 0.224200330 0.500314740 H7 H 0.281791190 0.058286890 0.309152590 H8 H 0.192414980 0.154957580 0.576337080 H9 H 0.455377190 0.046959230 0.310816360 H10 H 0.184586340 -0.023841100 0.388552310 H11 H 0.103754280 0.079270060 0.647943000 H12 H 0.016796620 -0.112880400 0.585226630 H13 H 0.073206950 0.343347250 0.117373950 H14 H 0.759971720 0.081472660 0.371839330 H15 H 0.081066280 0.425797900 0.217582720 H16 H 0.751381540 0.170201870 0.465946240 H17 H 0.025996270 -0.019507040 0.674234480 O1 O 0.618773980 0.032052850 0.307829970 O2 O 0.092914990 -0.105470990 0.458822860 O3 O 0.132806270 0.217337890 0.127787930 #END data_TH1_02726 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 20.006 _cell_length_b 17.5189 _cell_length_c 21.68 _cell_angle_alpha 90.0 _cell_angle_beta 70.3415 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.285860070 1.024488250 0.729545160 C2 C 0.549425940 0.925660710 0.534933700 C3 C 0.174242240 0.809629850 0.770500070 C4 C 0.423267470 1.020491970 0.688458080 C5 C 0.486193450 0.995420270 0.640128230 C6 C 0.111241570 0.757260080 0.898425470 C7 C 0.241552830 0.906516020 0.696112280 C8 C 0.136604410 0.735035630 0.780994980 C9 C 0.483423350 0.952408350 0.586207150 C10 C 0.178213780 0.853194040 0.823706070 C11 C 0.613701090 0.989251550 0.598949150 C12 C 0.416867080 0.934681070 0.581123220 C13 C 0.249000080 1.067023970 0.688474610 C14 C 0.214033470 0.923857290 0.813181360 C15 C 0.279290900 0.945059180 0.630363730 C16 C 0.355396330 0.959100110 0.628247600 C17 C 0.188635000 1.170720860 0.657257850 C18 C 0.358923320 1.002258910 0.682148700 C19 C 0.221114800 1.139589940 0.700093090 C20 C 0.245145860 0.949702300 0.749975170 C21 C 0.150587980 1.160615840 0.557901000 C22 C 0.206567310 0.837562070 0.706478010 C23 C 0.213694300 1.054379800 0.592818880 C24 C 0.245411050 1.023902140 0.634576570 C25 C 0.184710850 1.128386080 0.603405120 C26 C 0.128230630 1.275267620 0.626891360 C27 C 0.105470050 0.712596720 0.849470160 C28 C 0.614756490 0.947736920 0.545926510 C29 C 0.122697740 1.237628460 0.574251230 N1 N 0.146353160 0.825556550 0.886654600 N2 N 0.551767860 1.012762510 0.645007850 N3 N 0.160059560 1.243533100 0.667556360 H1 H 0.288613950 1.057781550 0.771123110 H2 H 0.149259620 0.856822880 0.924652530 H3 H 0.425986610 1.053653840 0.729881730 H4 H 0.553624580 1.043541470 0.683632810 H5 H 0.416537310 0.901476520 0.539035610 H6 H 0.216790280 0.957039400 0.854581160 H7 H 0.276541380 0.911810930 0.588851280 H8 H 0.223862480 1.172735420 0.741514880 H9 H 0.202559930 0.802670260 0.666576830 H10 H 0.209815390 1.023264800 0.550936220 H11 H 0.162926000 1.273722570 0.706120470 H12 H 0.097201470 1.264284940 0.543001940 H13 H 0.664636470 0.929984480 0.510339650 H14 H 0.077345430 0.658843700 0.860368170 H15 H 0.661681890 1.006194950 0.607934590 H16 H 0.088465990 0.741544160 0.949578030 H17 H 0.107835870 1.332498320 0.639810130 O1 O 0.132573010 0.696201490 0.735250320 O2 O 0.146619010 1.124604390 0.510687690 O3 O 0.548122650 0.888080120 0.487566160 #END data_TH1_02727 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,-y,1/2-z 3 -x,1/2+y,1/2-z 4 1/2-x,1/2-y,+z 5 -x,-y,-z 6 1/2-x,+y,1/2+z 7 +x,1/2-y,1/2+z 8 1/2+x,1/2+y,-z _cell_length_a 18.3808 _cell_length_b 23.9156 _cell_length_c 11.509 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.857462170 0.908586210 0.650020820 C2 C 0.578342420 0.822912960 0.803356040 C3 C 0.977951540 0.896544860 0.970701130 C4 C 0.749885000 0.840137860 0.620173640 C5 C 0.682073440 0.820416760 0.660186820 C6 C 1.113545190 0.844532620 0.979942830 C7 C 0.873250640 0.925238510 0.858770520 C8 C 1.016438540 0.893925100 1.084218390 C9 C 0.649835240 0.843367530 0.760340290 C10 C 1.008915820 0.873386040 0.869733000 C11 C 0.580336070 0.758085690 0.638120220 C12 C 0.686240350 0.886366790 0.820225020 C13 C 0.843153050 0.971267360 0.638578300 C14 C 0.971938660 0.876118130 0.762543980 C15 C 0.799042020 0.951706480 0.835376210 C16 C 0.752429010 0.905665340 0.781302000 C17 C 0.841654040 1.061353630 0.546453940 C18 C 0.784203490 0.882258110 0.680599970 C19 C 0.858297300 1.003826020 0.542903280 C20 C 0.904956250 0.901818350 0.758026880 C21 C 0.792246090 1.145849080 0.650923720 C22 C 0.909421330 0.922534960 0.963312390 C23 C 0.795201140 1.050879690 0.742563630 C24 C 0.811411420 0.994725290 0.739256430 C25 C 0.810036500 1.085236870 0.646168710 C26 C 0.840688870 1.151183550 0.452552120 C27 C 1.086838430 0.865949950 1.080191190 C28 C 0.546386220 0.778326470 0.733727650 C29 C 0.810275420 1.176755230 0.545647160 N1 N 1.076363030 0.847834050 0.877275140 N2 N 0.646126870 0.778096510 0.601450750 N3 N 0.856198820 1.095269370 0.451727790 H1 H 0.881953070 0.890508490 0.572323640 H2 H 1.098417260 0.831291970 0.804920210 H3 H 0.774299960 0.822141510 0.542787370 H4 H 0.669296420 0.761733390 0.529812700 H5 H 0.659988110 0.903149260 0.897018370 H6 H 0.996312260 0.858117000 0.685129180 H7 H 0.774590620 0.969753570 0.912961180 H8 H 0.882696720 0.985806810 0.465527490 H9 H 0.887066380 0.939956680 1.042596760 H10 H 0.770852960 1.070535160 0.818001820 H11 H 0.878824200 1.078091920 0.380470240 H12 H 0.798659610 1.221078390 0.543631060 H13 H 0.494347650 0.761614770 0.760524170 H14 H 1.117570840 0.862667750 1.160038750 H15 H 0.557438010 0.724984160 0.585307890 H16 H 1.165728710 0.823610570 0.975256260 H17 H 0.854457900 1.173449880 0.373600150 O1 O 0.990341880 0.913854900 1.173229880 O2 O 0.764687750 1.167463400 0.737067730 O3 O 0.549353760 0.842369700 0.890517690 #END data_TH1_02728 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,-y,1/2-z 3 -x,1/2+y,1/2-z 4 1/2-x,1/2-y,+z 5 -x,-y,-z 6 1/2-x,+y,1/2+z 7 +x,1/2-y,1/2+z 8 1/2+x,1/2+y,-z _cell_length_a 31.3129 _cell_length_b 17.1511 _cell_length_c 12.8225 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.652538740 0.055044840 0.246336560 C2 C 0.476155470 -0.042893940 0.289608990 C3 C 0.708884210 -0.072275300 0.501772060 C4 C 0.584010370 -0.001773460 0.162578780 C5 C 0.541174700 -0.024983760 0.176203800 C6 C 0.781221310 -0.164626390 0.473563520 C7 C 0.655688010 0.014205260 0.429475010 C8 C 0.726602300 -0.114532150 0.593325960 C9 C 0.521310740 -0.018609570 0.274301560 C10 C 0.728019660 -0.078443670 0.402791540 C11 C 0.476398590 -0.077461730 0.103907130 C12 C 0.544808420 0.011299830 0.358866240 C13 C 0.651539870 0.138839100 0.286654890 C14 C 0.710950130 -0.038103640 0.316520490 C15 C 0.616565310 0.067413440 0.428458950 C16 C 0.586619380 0.033978860 0.345714270 C17 C 0.663948060 0.276994610 0.284136120 C18 C 0.606185990 0.027277010 0.246786010 C19 C 0.667418220 0.203386550 0.235904030 C20 C 0.675214960 0.007511730 0.330499630 C21 C 0.640719670 0.361853800 0.434281340 C22 C 0.672393410 -0.025206670 0.513589030 C23 C 0.628637890 0.217493600 0.432559640 C24 C 0.631998670 0.145604640 0.385605860 C25 C 0.644560960 0.284536550 0.382652930 C26 C 0.676703130 0.415231810 0.279995640 C27 C 0.764383070 -0.161208860 0.570753370 C28 C 0.455419300 -0.072863640 0.196075710 C29 C 0.658443360 0.426509240 0.374555810 N1 N 0.763926680 -0.124810270 0.391402140 N2 N 0.517973250 -0.054456350 0.093133800 N3 N 0.679592720 0.343073820 0.235214740 H1 H 0.667619150 0.049856520 0.169992610 H2 H 0.777567140 -0.129138720 0.320508700 H3 H 0.599044170 -0.006933880 0.086548550 H4 H 0.532251040 -0.058969940 0.023013620 H5 H 0.528602450 0.015457430 0.433362690 H6 H 0.725960570 -0.043254350 0.240461480 H7 H 0.601508570 0.072587890 0.504689210 H8 H 0.682440160 0.198197660 0.159863280 H9 H 0.658416510 -0.021674910 0.590787240 H10 H 0.613896530 0.225251570 0.508343990 H11 H 0.693452920 0.337541560 0.164726380 H12 H 0.656644810 0.484332920 0.407921020 H13 H 0.422520920 -0.091538930 0.202100480 H14 H 0.778804350 -0.193399210 0.634160060 H15 H 0.461523300 -0.099550150 0.033596580 H16 H 0.809269340 -0.198978220 0.455304710 H17 H 0.690038750 0.462540620 0.234485090 O1 O 0.710373730 -0.109921360 0.680248320 O2 O 0.623937320 0.369634720 0.520166030 O3 O 0.458272990 -0.037816740 0.374526410 #END data_TH1_02729 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,1/2+z 3 1/2-x,1/2+y,1/2+z 4 1/2+x,1/2-y,+z _cell_length_a 16.5798 _cell_length_b 23.1477 _cell_length_c 7.5008 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.197066880 0.772070400 0.283960980 C2 C -0.104320670 0.899043030 0.305459730 C3 C 0.156477430 0.652365960 0.715520180 C4 C 0.071760380 0.811922570 0.118493020 C5 C -0.001184030 0.843048890 0.129098900 C6 C 0.179919170 0.533964410 0.671774650 C7 C 0.158968790 0.748648780 0.591517500 C8 C 0.141347970 0.613622820 0.870080220 C9 C -0.027508330 0.866138880 0.292646100 C10 C 0.182085120 0.630104920 0.550331490 C11 C -0.119108860 0.881340110 -0.015433410 C12 C 0.020022170 0.857740570 0.445904120 C13 C 0.257099760 0.815037280 0.363262140 C14 C 0.196262880 0.667246370 0.404673190 C15 C 0.149751950 0.814302910 0.587865000 C16 C 0.091230970 0.827370980 0.435805740 C17 C 0.378110230 0.871798610 0.379582170 C18 C 0.116978010 0.804412890 0.270734100 C19 C 0.329444470 0.831457440 0.288663080 C20 C 0.184674570 0.725734380 0.426357720 C21 C 0.404065490 0.937568310 0.641203930 C22 C 0.145163940 0.712333170 0.733537580 C23 C 0.279006460 0.877372520 0.616929680 C24 C 0.231432080 0.838001910 0.528386410 C25 C 0.353255210 0.894997660 0.544101280 C26 C 0.499721690 0.928253360 0.393226810 C27 C 0.155248230 0.552555640 0.834072520 C28 C -0.147844860 0.904648680 0.137529150 C29 C 0.479379890 0.952193930 0.551737870 N1 N 0.193164460 0.571071760 0.533002210 N2 N -0.048095700 0.851371590 -0.021488860 N3 N 0.451212540 0.889220020 0.308246220 H1 H 0.216899040 0.754364480 0.156567050 H2 H 0.211491050 0.555237300 0.414685050 H3 H 0.091535590 0.794277390 -0.008373120 H4 H -0.029146150 0.834809400 -0.138368960 H5 H -0.001913840 0.876051850 0.569763600 H6 H 0.216017510 0.649629330 0.277754010 H7 H 0.129946180 0.831978160 0.715068680 H8 H 0.349183570 0.813809810 0.161772690 H9 H 0.125423520 0.728109980 0.862421520 H10 H 0.261593630 0.896025730 0.743777580 H11 H 0.468878500 0.872564260 0.190513410 H12 H 0.519061940 0.982955300 0.615658460 H13 H -0.204245660 0.928125160 0.137998980 H14 H 0.145279960 0.522114730 0.941220390 H15 H -0.150585900 0.885063630 -0.141452870 H16 H 0.190557600 0.488777860 0.642523300 H17 H 0.555405550 0.938587290 0.324763340 O1 O 0.118978840 0.632194190 1.015170350 O2 O 0.383465940 0.958277710 0.784810210 O3 O -0.128317290 0.919495930 0.446821610 #END data_TH1_02730 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 +z,+x,+y 3 +y,+z,+x 4 -x,-y,-z 5 -z,-x,-y 6 -y,-z,-x _cell_length_a 19.9168 _cell_length_b 19.9168 _cell_length_c 19.9168 _cell_angle_alpha 116.4343 _cell_angle_beta 116.4343 _cell_angle_gamma 116.4343 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.194738710 0.536820070 0.342051130 C2 C 0.707156520 0.925407490 0.840013150 C3 C 0.170886600 0.756782630 0.399187170 C4 C 0.414602340 0.651701800 0.482901830 C5 C 0.538408450 0.747198790 0.605467470 C6 C 0.085098950 0.748367440 0.236589120 C7 C 0.219571270 0.687009690 0.457122340 C8 C 0.165105430 0.835095670 0.424586770 C9 C 0.576847470 0.824407980 0.710318600 C10 C 0.134026700 0.679839600 0.295545810 C11 C 0.744863240 0.858321040 0.742222190 C12 C 0.489914560 0.805050670 0.691237830 C13 C 0.117414740 0.462318860 0.338108850 C14 C 0.139880840 0.605951890 0.272350030 C15 C 0.263436430 0.678259180 0.534276460 C16 C 0.369043010 0.711895070 0.571682420 C17 C -0.041505660 0.279752540 0.256039340 C18 C 0.331648860 0.635009590 0.467195910 C19 C 0.020623140 0.334127510 0.245510330 C20 C 0.182265730 0.610142640 0.352703270 C21 C -0.070134890 0.298872720 0.371651310 C22 C 0.213788910 0.759057500 0.479611930 C23 C 0.093947000 0.485873540 0.452646050 C24 C 0.154687760 0.539106420 0.442522830 C25 C -0.005314220 0.355152170 0.359535010 C26 C -0.201280840 0.095662260 0.172123160 C27 C 0.119092840 0.824308690 0.334472860 C28 C 0.787823390 0.935760540 0.846976580 C29 C -0.171157140 0.162759450 0.269141460 N1 N 0.091850840 0.677799860 0.216566910 N2 N 0.624175750 0.766489830 0.624539200 N3 N -0.139230040 0.151135160 0.164547720 H1 H 0.165942910 0.477533350 0.261471690 H2 H 0.065522260 0.622675570 0.142464060 H3 H 0.385881960 0.592629350 0.402613070 H4 H 0.596470460 0.711139320 0.549380450 H5 H 0.522427910 0.866066170 0.773887280 H6 H 0.111208200 0.546884010 0.192098640 H7 H 0.292192200 0.737463190 0.614735120 H8 H -0.008041880 0.275099340 0.165255010 H9 H 0.241466790 0.819254400 0.558558850 H10 H 0.119544210 0.541315310 0.531127960 H11 H -0.164970770 0.097363920 0.090573780 H12 H -0.222038270 0.116119540 0.272442860 H13 H 0.883845120 1.007535260 0.938793590 H14 H 0.112679940 0.878994140 0.347789870 H15 H 0.803384730 0.864582420 0.745532460 H16 H 0.050706480 0.739132630 0.168694720 H17 H -0.276020200 -0.005496880 0.095138200 O1 O 0.196851540 0.902812740 0.514466310 O2 O -0.039997310 0.363008580 0.461146830 O3 O 0.742488480 0.993729330 0.932638950 #END data_TH1_02731 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 10.9419 _cell_length_b 18.9648 _cell_length_c 18.5321 _cell_angle_alpha 90.0 _cell_angle_beta 118.4285 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.973779150 0.946930870 0.725918380 C2 C 1.330834450 1.002327570 0.580621770 C3 C 0.887685840 1.160304900 0.768855690 C4 C 1.032590460 0.926067250 0.607754740 C5 C 1.121773260 0.940837780 0.574375250 C6 C 0.616672450 1.206687380 0.716558290 C7 C 1.045051750 1.066753690 0.779243300 C8 C 0.865693860 1.234564900 0.785762730 C9 C 1.236065870 0.986362780 0.615223860 C10 C 0.774744430 1.114106180 0.727408620 C11 C 1.182779360 0.924044280 0.466857010 C12 C 1.260279070 1.017049880 0.690014040 C13 C 1.076096130 0.920853980 0.811779450 C14 C 0.796815710 1.043789760 0.711715650 C15 C 1.184304550 1.031264360 0.802629570 C16 C 1.173343440 1.002696660 0.722682470 C17 C 1.168199750 0.843328180 0.928275800 C18 C 1.058940270 0.956880880 0.681039410 C19 C 1.064136800 0.859818890 0.848187470 C20 C 0.930720160 1.020903360 0.737565780 C21 C 1.393045840 0.871639060 1.054969940 C22 C 1.023312450 1.135365320 0.794509470 C23 C 1.291980360 0.950467190 0.931658310 C24 C 1.190510200 0.966649100 0.853496870 C25 C 1.282667950 0.888477270 0.970494710 C26 C 1.258536750 0.764946860 1.044256960 C27 C 0.720607020 1.253785450 0.756077290 C28 C 1.294401670 0.967304930 0.502981170 C29 C 1.371179340 0.806053490 1.088212820 N1 N 0.641392060 1.138801040 0.702234450 N2 N 1.098187850 0.910729560 0.500774610 N3 N 1.159306700 0.782364120 0.966653740 H1 H 0.885524140 0.911581160 0.693759280 H2 H 0.560732880 1.105653100 0.672589130 H3 H 0.944667660 0.890861050 0.575740610 H4 H 1.016342710 0.878174410 0.471649190 H5 H 1.349116720 1.051863400 0.719935180 H6 H 0.708938710 1.008559950 0.679684630 H7 H 1.272419770 1.066565050 0.834736410 H8 H 0.976210070 0.824621670 0.816139680 H9 H 1.108019760 1.172238450 0.826265310 H10 H 1.381370220 0.984118800 0.965799770 H11 H 1.077310470 0.750135300 0.936330920 H12 H 1.447891110 0.790835440 1.149486310 H13 H 1.359349060 0.976789700 0.474604090 H14 H 0.697686720 1.307136520 0.766474960 H15 H 1.154099680 0.897560280 0.409197150 H16 H 0.508285770 1.219996950 0.694067950 H17 H 1.240532110 0.716051850 1.067923070 O1 O 0.962797160 1.275662930 0.821790820 O2 O 1.493629460 0.910335150 1.092807720 O3 O 1.431003950 1.041896110 0.615290100 #END data_TH1_02732 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 1/2-x,1/2+y,-z 4 -x,-y,+z _cell_length_a 24.5624 _cell_length_b 12.7898 _cell_length_c 10.7528 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.586859040 0.919806480 0.296195330 C2 C 0.735399530 0.592314560 0.451206760 C3 C 0.537335700 0.797281230 -0.060052030 C4 C 0.617934300 0.787209770 0.463827630 C5 C 0.654831070 0.707834700 0.498144510 C6 C 0.427769870 0.780063030 -0.124431740 C7 C 0.605892140 0.846528300 0.089956140 C8 C 0.523220770 0.754360340 -0.184466270 C9 C 0.696252260 0.675929980 0.416039820 C10 C 0.496530950 0.828711510 0.023900720 C11 C 0.686006770 0.582802650 0.649250830 C12 C 0.700389320 0.724378970 0.298919280 C13 C 0.625323700 1.008971740 0.261329210 C14 C 0.510384120 0.869319600 0.141630940 C15 C 0.663052720 0.862255250 0.142731670 C16 C 0.664412900 0.801859020 0.265265910 C17 C 0.661101780 1.183704630 0.261899440 C18 C 0.623004980 0.833170490 0.348597320 C19 C 0.622196710 1.110506540 0.303331890 C20 C 0.564516940 0.877810460 0.173386870 C21 C 0.743797480 1.230141340 0.134543260 C22 C 0.592295120 0.806916040 -0.024912810 C23 C 0.704671600 1.049306560 0.137614660 C24 C 0.666733410 0.977760050 0.177948600 C25 C 0.702545470 1.153642260 0.178876880 C26 C 0.696242550 1.359202950 0.263822020 C27 C 0.464980760 0.748441700 -0.209441280 C28 C 0.726724680 0.548497320 0.574750920 C29 C 0.737096120 1.335427140 0.184087350 N1 N 0.442480390 0.819133140 -0.010939810 N2 N 0.650852580 0.659995970 0.613328920 N3 N 0.659108560 1.286438780 0.302336980 H1 H 0.554917450 0.943928130 0.360524640 H2 H 0.413350300 0.841671810 0.049276180 H3 H 0.586111100 0.811257960 0.527874840 H4 H 0.621181630 0.682943650 0.671926630 H5 H 0.732713020 0.698043360 0.237846300 H6 H 0.478581690 0.893356250 0.205738220 H7 H 0.694943380 0.838163840 0.078496120 H8 H 0.590373130 1.134509590 0.367402090 H9 H 0.622734210 0.782036550 -0.091640920 H10 H 0.737069460 1.028645390 0.073722850 H11 H 0.629419020 1.307777820 0.361740180 H12 H 0.765840240 1.394753400 0.155339440 H13 H 0.753878750 0.487275260 0.605846060 H14 H 0.452052190 0.717860700 -0.298446070 H15 H 0.678936300 0.551210560 0.741309380 H16 H 0.384339540 0.776260410 -0.141316430 H17 H 0.690615840 1.436966430 0.301597680 O1 O 0.558202270 0.726503270 -0.258954130 O2 O 0.780233420 1.205467860 0.062134600 O3 O 0.771780020 0.563379510 0.380915360 #END data_TH1_02733 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,+y,1/2-z 4 1/2-x,1/2-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,-y,1/2+z 8 1/2+x,1/2+y,1/2-z _cell_length_a 12.0207 _cell_length_b 13.1636 _cell_length_c 41.4758 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.321829460 0.273743680 0.102389730 C2 C 0.789154200 0.328831610 0.132415690 C3 C 0.307349100 0.426962130 0.010545380 C4 C 0.510618830 0.195900470 0.119566760 C5 C 0.623892450 0.212350830 0.126685770 C6 C 0.212811020 0.334719970 -0.043391240 C7 C 0.357037570 0.419304920 0.066920130 C8 C 0.305174610 0.484264340 -0.020345900 C9 C 0.669819370 0.310555310 0.124960830 C10 C 0.262831940 0.328305010 0.012713770 C11 C 0.801890430 0.145530010 0.142528170 C12 C 0.601069440 0.392359390 0.116012530 C13 C 0.264860900 0.348529710 0.125206850 C14 C 0.265327240 0.274674530 0.042132360 C15 C 0.404688200 0.455996460 0.099018180 C16 C 0.490497530 0.376446130 0.109054640 C17 C 0.135136460 0.404772410 0.165456550 C18 C 0.445418880 0.277445720 0.110881640 C19 C 0.178570490 0.326627750 0.145908400 C20 C 0.312037840 0.320279400 0.068770250 C21 C 0.134046140 0.586742850 0.184376720 C22 C 0.354524780 0.471536370 0.038187400 C23 C 0.267344900 0.523743720 0.142486550 C24 C 0.309837560 0.447570810 0.123388180 C25 C 0.179168810 0.503721740 0.163880530 C26 C 0.004473580 0.459470280 0.205788220 C27 C 0.254132710 0.429723240 -0.047110680 C28 C 0.851217440 0.237961990 0.141333230 C29 C 0.042981540 0.556160870 0.205448860 N1 N 0.216464330 0.284635830 -0.014529950 N2 N 0.691759790 0.131991800 0.135491240 N3 N 0.048355670 0.385296970 0.186530860 H1 H 0.287096940 0.197343220 0.103801660 H2 H 0.184658020 0.214037060 -0.012923350 H3 H 0.475990010 0.119811690 0.120969210 H4 H 0.658724010 0.061787600 0.136708140 H5 H 0.638943650 0.467011400 0.114905540 H6 H 0.230741300 0.198572220 0.043550080 H7 H 0.439370830 0.532279920 0.097605900 H8 H 0.143988380 0.250520610 0.147307350 H9 H 0.388082610 0.547575850 0.035724720 H10 H 0.299390070 0.600690570 0.141841360 H11 H 0.016975980 0.314441140 0.187618750 H12 H 0.006501070 0.613148990 0.220975370 H13 H 0.938547590 0.246205540 0.147037220 H14 H 0.250004060 0.467341260 -0.070262730 H15 H 0.846635330 0.077177240 0.149104700 H16 H 0.174597400 0.293011680 -0.062991230 H17 H -0.063094390 0.435335450 0.221276350 O1 O 0.343583400 0.570338760 -0.022728220 O2 O 0.171278070 0.673511790 0.183347630 O3 O 0.830764100 0.413877220 0.131039920 #END data_TH1_02734 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 +z,+x,+y 3 +y,+z,+x 4 -x,-y,-z 5 -z,-x,-y 6 -y,-z,-x _cell_length_a 16.1916 _cell_length_b 16.1916 _cell_length_c 16.1916 _cell_angle_alpha 95.1011 _cell_angle_beta 95.1011 _cell_angle_gamma 95.1011 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.815487730 0.570601100 0.102344220 C2 C 0.996846430 0.295918390 0.199687120 C3 C 0.745279370 0.663074850 0.341706530 C4 C 0.948836900 0.493462750 0.100356530 C5 C 0.990937450 0.425840680 0.125235530 C6 C 0.775028770 0.831269350 0.400094690 C7 C 0.754728750 0.552315130 0.233748720 C8 C 0.719405130 0.690584640 0.424807390 C9 C 0.953061630 0.367482730 0.173092140 C10 C 0.783963790 0.720285660 0.293197470 C11 C 1.112726200 0.350925410 0.126120000 C12 C 0.872412560 0.377504270 0.195873520 C13 C 0.734002610 0.526368670 0.058438570 C14 C 0.808229080 0.693508250 0.214476210 C15 C 0.744107510 0.463604670 0.190787630 C16 C 0.831229740 0.443466830 0.171650630 C17 C 0.622880310 0.492828960 -0.051125230 C18 C 0.869971730 0.501625030 0.123595790 C19 C 0.698787070 0.538969540 -0.019461990 C20 C 0.793516440 0.610411850 0.185661120 C21 C 0.503521590 0.385717080 -0.036688010 C22 C 0.731084480 0.578563570 0.310565960 C23 C 0.621102440 0.423243010 0.075450570 C24 C 0.695183400 0.468223780 0.106456210 C25 C 0.583578880 0.434733330 -0.003949640 C26 C 0.512230800 0.460210790 -0.161626640 C27 C 0.737587880 0.779522850 0.449830000 C28 C 1.079875350 0.292654740 0.172136420 C29 C 0.471234080 0.403427670 -0.119508680 N1 N 0.797853840 0.803413160 0.324009190 N2 N 1.070316900 0.415827540 0.102926870 N3 N 0.585802240 0.504009880 -0.129239620 H1 H 0.845411760 0.615455590 0.065272380 H2 H 0.825541710 0.844241310 0.289193860 H3 H 0.978621780 0.538156800 0.063432100 H4 H 1.097300700 0.457661080 0.068686850 H5 H 0.844980860 0.331525380 0.232733380 H6 H 0.838037790 0.738164370 0.177528170 H7 H 0.714231760 0.418821530 0.227809120 H8 H 0.728607040 0.583656870 -0.056369960 H9 H 0.701175330 0.536092930 0.349419460 H10 H 0.589281400 0.378064000 0.110208360 H11 H 0.614032110 0.545612430 -0.162887000 H12 H 0.413123340 0.369774280 -0.146819650 H13 H 1.115000920 0.242034320 0.189503140 H14 H 0.720279490 0.803463470 0.509713740 H15 H 1.174289590 0.349525300 0.105076180 H16 H 0.789032200 0.897504350 0.417621450 H17 H 0.489215850 0.474199980 -0.223201810 O1 O 0.685614220 0.641661460 0.468049130 O2 O 0.468271030 0.334791270 0.003494220 O3 O 0.964892340 0.244391430 0.241447880 #END data_TH1_02735 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 +x,-y,1/2+z _cell_length_a 10.4274 _cell_length_b 10.6232 _cell_length_c 18.0865 _cell_angle_alpha 90.0 _cell_angle_beta 50.3547 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.183903810 0.913283650 0.792263530 C2 C 0.065794550 0.743980750 1.136009070 C3 C 0.425143760 1.268171990 0.747891150 C4 C 0.208863560 0.738427270 0.882250550 C5 C 0.177997730 0.700691090 0.967079250 C6 C 0.726757290 1.331737500 0.570376410 C7 C 0.201243140 1.119005200 0.846938550 C8 C 0.501216860 1.392130630 0.737744980 C9 C 0.099009550 0.782736150 1.046176020 C10 C 0.502869930 1.184242460 0.669952510 C11 C 0.196848690 0.542867850 1.055103980 C12 C 0.051099490 0.903262230 1.039512750 C13 C 0.010285350 0.952562650 0.830414210 C14 C 0.429595970 1.066946900 0.680384930 C15 C 0.037725860 1.066713130 0.937440430 C16 C 0.081129890 0.940255380 0.956776180 C17 C -0.228716420 0.959537940 0.838616080 C18 C 0.160544050 0.856944780 0.877869020 C19 C -0.067456030 0.914278190 0.794978840 C20 C 0.280593680 1.035593170 0.768094080 C21 C -0.479321650 1.090938440 0.963813510 C22 C 0.272938670 1.233449790 0.836622550 C23 C -0.226609730 1.079999480 0.951798100 C24 C -0.069215320 1.035927170 0.909295220 C25 C -0.309274460 1.042588410 0.917212550 C26 C -0.466734370 0.965172230 0.845519390 C27 C 0.658582910 1.416700470 0.642375650 C28 C 0.121482000 0.617114690 1.133687620 C29 C -0.551092130 1.045154020 0.921255420 N1 N 0.652651800 1.218671840 0.582720550 N2 N 0.225039940 0.582150180 0.973839200 N3 N -0.310368120 0.922895440 0.804730060 H1 H 0.245187970 0.848968510 0.731404510 H2 H 0.708047570 1.158473350 0.527049440 H3 H 0.269908490 0.674395360 0.821612680 H4 H 0.281548990 0.523601580 0.917154060 H5 H -0.009424520 0.964194060 1.101643070 H6 H 0.490594740 1.002853900 0.619784760 H7 H -0.023453480 1.130934280 0.998204890 H8 H -0.006373080 0.850221150 0.734353510 H9 H 0.216268400 1.300148380 0.895210510 H10 H -0.291981860 1.144019660 1.012395550 H11 H -0.252491240 0.863464900 0.748483510 H12 H -0.674664210 1.076926520 0.951936800 H13 H 0.100943630 0.583318630 1.196908990 H14 H 0.720276280 1.505362730 0.630352570 H15 H 0.239041060 0.448373380 1.052049140 H16 H 0.843548610 1.348325370 0.499067330 H17 H -0.518012780 0.930154530 0.812948060 O1 O 0.435414660 1.466589720 0.804845590 O2 O -0.551627290 1.163438040 1.032391210 O3 O -0.002870750 0.814160680 1.205738400 #END data_TH1_02736 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 25.033 _cell_length_b 12.2856 _cell_length_c 19.0041 _cell_angle_alpha 90.0 _cell_angle_beta 71.1592 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.193123500 0.984509350 0.844923720 C2 C 0.407182670 1.212885030 0.764702170 C3 C 0.079025270 1.256353130 0.913693620 C4 C 0.291540540 1.021644410 0.748809170 C5 C 0.343053320 1.078712040 0.731334960 C6 C -0.010231040 1.286523960 0.858104170 C7 C 0.159613410 1.150882240 0.916979790 C8 C 0.041342470 1.351868340 0.939869540 C9 C 0.353023500 1.152249010 0.782508510 C10 C 0.070119100 1.182414920 0.862009320 C11 C 0.435037750 1.117393810 0.644889320 C12 C 0.310808880 1.168158990 0.851532930 C13 C 0.190057120 0.930294570 0.918469240 C14 C 0.106112550 1.092109740 0.837581660 C15 C 0.210501610 1.119985080 0.940478580 C16 C 0.260505990 1.112535450 0.868681930 C17 C 0.177987270 0.784703950 1.006562510 C18 C 0.251033820 1.038914040 0.816793480 C19 C 0.179400710 0.821899130 0.935793060 C20 C 0.150198950 1.077242490 0.865062230 C21 C 0.185929130 0.818821050 1.133601750 C22 C 0.124438780 1.238973240 0.940761130 C23 C 0.198102510 0.967405540 1.039458630 C24 C 0.199495100 1.003854240 0.970415580 C25 C 0.187316220 0.857103980 1.058801730 C26 C 0.165733580 0.637701970 1.093931280 C27 C -0.004015500 1.360615970 0.907663660 C28 C 0.447302130 1.189192080 0.691550330 C29 C 0.174341270 0.702997910 1.146683140 N1 N 0.025393720 1.199733610 0.835469080 N2 N 0.384670290 1.063242520 0.663444840 N3 N 0.167376880 0.676203350 1.025757570 H1 H 0.185837810 0.927722320 0.804866010 H2 H 0.019099160 1.146725100 0.798491570 H3 H 0.284265510 0.965075400 0.708923830 H4 H 0.377444610 1.010590750 0.626911510 H5 H 0.319782370 1.225323270 0.889701380 H6 H 0.098871770 1.035524430 0.797681630 H7 H 0.217774770 1.176692950 0.980473070 H8 H 0.172141660 0.765357770 0.895881520 H9 H 0.130156640 1.297361880 0.980495250 H10 H 0.205106760 1.021064740 1.080909260 H11 H 0.160713020 0.624542480 0.988292810 H12 H 0.172763600 0.670090010 1.200103620 H13 H 0.487537370 1.230764140 0.675249800 H14 H -0.032901570 1.428425680 0.924470780 H15 H 0.464305370 1.098738670 0.590344320 H16 H -0.043663090 1.291673480 0.833588890 H17 H 0.157072590 0.551480580 1.102633130 O1 O 0.048416600 1.417266270 0.984889300 O2 O 0.193939750 0.880676040 1.179925850 O3 O 0.416672470 1.277372270 0.808561350 #END data_TH1_02737 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,+y,1/2-z 4 1/2-x,1/2-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,-y,1/2+z 8 1/2+x,1/2+y,1/2-z _cell_length_a 22.743 _cell_length_b 15.0205 _cell_length_c 20.8086 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.331516300 0.380632230 0.179543260 C2 C 0.079483860 0.380474150 0.137150420 C3 C 0.345911180 0.158244500 0.309775210 C4 C 0.243793070 0.381574880 0.100183180 C5 C 0.182268370 0.381498220 0.091834720 C6 C 0.426066640 0.021036350 0.288306810 C7 C 0.303076190 0.297878500 0.276272670 C8 C 0.348496820 0.083660070 0.356682180 C9 C 0.144434730 0.380557520 0.145358650 C10 C 0.382961730 0.160045750 0.255612480 C11 C 0.098641400 0.382264160 0.021105860 C12 C 0.168853360 0.379682920 0.207493530 C13 C 0.340313560 0.461113150 0.223386230 C14 C 0.380139130 0.231112180 0.211449600 C15 C 0.262545290 0.378874730 0.279266540 C16 C 0.228890700 0.379752600 0.215733390 C17 C 0.382369350 0.599130840 0.259158260 C18 C 0.266392180 0.380708410 0.161574550 C19 C 0.379735790 0.529433750 0.213858400 C20 C 0.340534370 0.298877940 0.222078870 C21 C 0.347693180 0.672164350 0.361424560 C22 C 0.305894220 0.228464490 0.319326770 C23 C 0.305483000 0.528286240 0.321741100 C24 C 0.302853660 0.460203550 0.277580220 C25 C 0.345311990 0.599030010 0.313330700 C26 C 0.425109270 0.737349140 0.294096290 C27 C 0.391717160 0.015253850 0.341314540 C28 C 0.059843090 0.381385100 0.070483060 C29 C 0.390741410 0.741280440 0.347177900 N1 N 0.422296570 0.090846280 0.246339240 N2 N 0.158110370 0.382336220 0.030746180 N3 N 0.421525340 0.668833780 0.251011790 H1 H 0.360428530 0.381364800 0.137739510 H2 H 0.448766120 0.092271880 0.207552160 H3 H 0.272607550 0.382301640 0.058556610 H4 H 0.185263910 0.383003430 -0.007482730 H5 H 0.138546380 0.378960590 0.247696420 H6 H 0.408929150 0.231869910 0.169803040 H7 H 0.233676550 0.378136000 0.321006800 H8 H 0.408531100 0.530140240 0.172215780 H9 H 0.277983940 0.225113090 0.361485670 H10 H 0.277562680 0.530157900 0.363939760 H11 H 0.448000000 0.668769870 0.212215230 H12 H 0.394624390 0.796377270 0.380370870 H13 H 0.013037460 0.381348430 0.061290010 H14 H 0.395743260 -0.040841220 0.373603530 H15 H 0.084879630 0.382960540 -0.028725610 H16 H 0.458413050 -0.029121820 0.276103000 H17 H 0.457328450 0.788062380 0.282714160 O1 O 0.316554090 0.080865090 0.404188170 O2 O 0.315765220 0.673270090 0.408978440 O3 O 0.045763250 0.379632080 0.183205450 #END data_TH1_02738 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,+y,1/2-z 4 1/2-x,1/2-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,-y,1/2+z 8 1/2+x,1/2+y,1/2-z _cell_length_a 19.4946 _cell_length_b 14.7189 _cell_length_c 19.6717 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.712927160 0.750268080 0.408660510 C2 C 0.521215720 0.449110860 0.415314510 C3 C 0.570687920 0.974627230 0.414834020 C4 C 0.674179380 0.598055780 0.462401820 C5 C 0.626510410 0.526010000 0.462437500 C6 C 0.585634380 1.115662630 0.508237010 C7 C 0.611302560 0.832508670 0.368483790 C8 C 0.519741430 1.049810130 0.414064550 C9 C 0.571798280 0.524728380 0.415761930 C10 C 0.625402690 0.974162190 0.461514730 C11 C 0.587413640 0.384547520 0.509776500 C12 C 0.565243950 0.596469270 0.368924270 C13 C 0.737281030 0.750115790 0.334849260 C14 C 0.673420910 0.902526050 0.461781590 C15 C 0.612251750 0.749512720 0.321864790 C16 C 0.611718510 0.666843640 0.368817060 C17 C 0.818286470 0.750198300 0.242884300 C18 C 0.666431580 0.667300320 0.415959200 C19 C 0.804468680 0.750360200 0.313240630 C20 C 0.666013860 0.832871100 0.415627860 C21 C 0.778259130 0.749614420 0.121041890 C22 C 0.564486570 0.902485250 0.368295610 C23 C 0.696191280 0.749543170 0.219012330 C24 C 0.682608080 0.749705460 0.287660730 C25 C 0.764316620 0.749788230 0.195359650 C26 C 0.900305680 0.750306630 0.151565600 C27 C 0.531892330 1.120236620 0.464734980 C28 C 0.533693680 0.379190030 0.466297680 C29 C 0.850828330 0.749916940 0.103229930 N1 N 0.631370790 1.045249020 0.507253700 N2 N 0.632819400 0.455326870 0.508480730 N3 N 0.885277340 0.750448110 0.219457450 H1 H 0.755127990 0.750586600 0.445047050 H2 H 0.670560900 1.044778450 0.540609200 H3 H 0.716220790 0.598400980 0.498638200 H4 H 0.672004100 0.456385520 0.541834890 H5 H 0.522569460 0.593487060 0.333666980 H6 H 0.715464220 0.902814550 0.498016150 H7 H 0.570111430 0.749197960 0.285537010 H8 H 0.846491960 0.750683580 0.349497760 H9 H 0.521805690 0.904847050 0.333019540 H10 H 0.655803370 0.749235860 0.181137190 H11 H 0.923814620 0.750742460 0.253552910 H12 H 0.864365850 0.749822700 0.049911740 H13 H 0.498649900 0.322307170 0.468597880 H14 H 0.496581680 1.176846150 0.466785870 H15 H 0.597512040 0.333262510 0.547977230 H16 H 0.595488170 1.167326750 0.546213960 H17 H 0.954475180 0.750534000 0.139311650 O1 O 0.471673060 1.051437930 0.373778430 O2 O 0.731913960 0.749285970 0.078802540 O3 O 0.473153290 0.446773120 0.375041020 #END data_TH1_02739 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,1/2-z 3 -x,1/2+y,-z 4 1/2-x,-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,1/2+z 7 +x,1/2-y,+z 8 1/2+x,+y,1/2-z _cell_length_a 22.3182 _cell_length_b 29.9647 _cell_length_c 13.4953 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.859874180 0.488167120 0.350134120 C2 C 0.726562490 0.350750260 0.142833900 C3 C 0.791506300 0.604986000 0.201420550 C4 C 0.791525250 0.418384460 0.356916900 C5 C 0.759657620 0.385520870 0.303867870 C6 C 0.747385370 0.677785550 0.307309490 C7 C 0.835349010 0.531289380 0.201092760 C8 C 0.768647410 0.644150920 0.145294920 C9 C 0.759995420 0.385240380 0.199576360 C10 C 0.791044190 0.604413550 0.305704530 C11 C 0.696142900 0.320687270 0.304314700 C12 C 0.792628530 0.418270390 0.148760940 C13 C 0.922867260 0.483236090 0.307224760 C14 C 0.812841190 0.567098630 0.358164540 C15 C 0.861214910 0.488388710 0.157384280 C16 C 0.823755450 0.450372270 0.200413530 C17 C 1.029851860 0.474756450 0.309508830 C18 C 0.823048660 0.450273010 0.305139460 C19 C 0.975090530 0.479006980 0.360748680 C20 C 0.834633350 0.531144260 0.305817750 C21 C 1.088712500 0.470363860 0.150396090 C22 C 0.814059000 0.567739050 0.150015380 C23 C 0.977119190 0.479199350 0.152614510 C24 C 0.923630840 0.483353710 0.202499560 C25 C 1.031235260 0.474823230 0.205239870 C26 C 1.136976400 0.466272160 0.313518930 C27 C 0.746558450 0.680475520 0.207133690 C28 C 0.694617210 0.318526640 0.204098090 C29 C 1.141428520 0.466089660 0.213427450 N1 N 0.768820560 0.641116780 0.356088860 N2 N 0.727491430 0.352979950 0.353672370 N3 N 1.083179650 0.470449190 0.361099210 H1 H 0.859309780 0.488075340 0.430934010 H2 H 0.768533440 0.640635610 0.430706620 H3 H 0.790973430 0.418306010 0.437399780 H4 H 0.727309310 0.353245870 0.428296330 H5 H 0.791985610 0.417140400 0.068482970 H6 H 0.812287710 0.566992320 0.438647310 H7 H 0.861774320 0.488482290 0.076706500 H8 H 0.974513140 0.478919810 0.441231030 H9 H 0.813799380 0.569218540 0.069759450 H10 H 0.979698030 0.479134240 0.072403750 H11 H 1.082084770 0.470410210 0.435704140 H12 H 1.184653870 0.462732980 0.177970130 H13 H 0.669396030 0.292566230 0.167212280 H14 H 0.729303890 0.709947190 0.170713300 H15 H 0.672705330 0.297046090 0.351052500 H16 H 0.731171320 0.704427130 0.354468930 H17 H 1.175630490 0.463134240 0.361552760 O1 O 0.768655010 0.645285350 0.054373210 O2 O 1.090856720 0.470361740 0.059508760 O3 O 0.726287210 0.349948200 0.051895910 #END data_TH1_02740 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 3/4-y,1/4+x,1/4+z 3 -x,1/2-y,+z 4 1/4+y,1/4-x,1/4+z 5 1/2+x,1/2+y,1/2+z 6 1/4-y,3/4+x,3/4+z 7 1/2-x,-y,1/2+z 8 3/4+y,3/4-x,3/4+z 9 -x,-y,-z 10 1/4+y,3/4-x,3/4-z 11 +x,1/2+y,-z 12 3/4-y,3/4+x,3/4-z 13 1/2-x,1/2-y,1/2-z 14 3/4+y,1/4-x,1/4-z 15 1/2+x,+y,1/2-z 16 1/4-y,1/4+x,1/4-z _cell_length_a 32.3081 _cell_length_b 32.3081 _cell_length_c 10.8446 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.156218420 0.826213140 0.003641790 C2 C 0.319727690 0.786391890 -0.182434100 C3 C 0.189638050 0.886763040 0.343906720 C4 C 0.209321750 0.828224220 -0.175161380 C5 C 0.249355740 0.818014810 -0.217051030 C6 C 0.157596590 0.964074420 0.406428130 C7 C 0.193624190 0.829802590 0.200139000 C8 C 0.202504410 0.905806690 0.462709210 C9 C 0.277429730 0.797321310 -0.139276590 C10 C 0.161905850 0.907110270 0.264256370 C11 C 0.300278770 0.818744990 -0.378784000 C12 C 0.265007390 0.786921350 -0.018823830 C13 C 0.140043440 0.784189810 0.046623900 C14 C 0.149912610 0.888758940 0.151833030 C15 C 0.207525700 0.787964680 0.149222480 C16 C 0.225947300 0.796862550 0.022219460 C17 C 0.092328520 0.727465120 0.062993810 C18 C 0.198053640 0.817643230 -0.056825330 C19 C 0.102641190 0.766704990 0.015091110 C20 C 0.165750080 0.850565630 0.120993040 C21 C 0.109255940 0.665029460 0.192935790 C22 C 0.205293750 0.847760120 0.309831340 C23 C 0.157788090 0.725092870 0.172387660 C24 C 0.167904330 0.763389830 0.125727050 C25 C 0.119794000 0.706422290 0.141855660 C26 C 0.044084160 0.671006200 0.078105980 C27 C 0.184122030 0.946179790 0.487123500 C28 C 0.328743630 0.798877630 -0.308755300 C29 C 0.069073550 0.649137420 0.154338530 N1 N 0.146551730 0.945491040 0.298037200 N2 N 0.261671470 0.828218330 -0.335531760 N3 N 0.054958610 0.709016460 0.033118940 H1 H 0.134711370 0.842248440 -0.057383390 H2 H 0.126711990 0.959994260 0.240905900 H3 H 0.187889960 0.844197640 -0.235915650 H4 H 0.241534280 0.843026680 -0.391021010 H5 H 0.287340370 0.771005390 0.038764690 H6 H 0.128490850 0.904719890 0.091018160 H7 H 0.229001530 0.771956600 0.210158240 H8 H 0.081224360 0.782686830 -0.045690290 H9 H 0.226579920 0.832901780 0.373160640 H10 H 0.178248440 0.708097590 0.233317270 H11 H 0.035353010 0.724129060 -0.023323780 H12 H 0.059587950 0.619138420 0.188403190 H13 H 0.359035990 0.791817920 -0.345629150 H14 H 0.192260070 0.961673450 0.572141280 H15 H 0.306410530 0.828255720 -0.472804830 H16 H 0.143633600 0.994044840 0.422975290 H17 H 0.014131660 0.659706590 0.048433350 O1 O 0.226657670 0.888565720 0.533389290 O2 O 0.132778850 0.646192460 0.261865570 O3 O 0.344657050 0.768365290 -0.116013780 #END data_TH1_02741 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,+z 3 1/4-x,1/4+y,1/4+z 4 1/4+x,1/4-y,1/4+z 5 +x,1/2+y,1/2+z 6 -x,1/2-y,1/2+z 7 1/4-x,3/4+y,3/4+z 8 1/4+x,3/4-y,3/4+z 9 1/2+x,+y,1/2+z 10 1/2-x,-y,1/2+z 11 3/4-x,1/4+y,3/4+z 12 3/4+x,1/4-y,3/4+z 13 1/2+x,1/2+y,+z 14 1/2-x,1/2-y,+z 15 3/4-x,3/4+y,1/4+z 16 3/4+x,3/4-y,1/4+z _cell_length_a 69.9029 _cell_length_b 18.5044 _cell_length_c 10.6002 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.686689120 0.888701500 0.718318840 C2 C 0.695294800 0.592165680 0.886081280 C3 C 0.658054350 0.852878020 0.363289420 C4 C 0.682279620 0.792359120 0.893147200 C5 C 0.684608260 0.719756520 0.930491630 C6 C 0.624559520 0.926418760 0.300974010 C7 C 0.683537510 0.830020450 0.511910840 C8 C 0.648951870 0.837852070 0.239241190 C9 C 0.692765790 0.668874500 0.847744250 C10 C 0.650031070 0.903044230 0.447917470 C11 C 0.680958210 0.627379000 1.088249630 C12 C 0.698584190 0.691434660 0.726910970 C13 C 0.706994670 0.908962740 0.678474680 C14 C 0.658786130 0.916877850 0.565291520 C15 C 0.701804830 0.795712980 0.563592130 C16 C 0.696321820 0.762271530 0.690299380 C17 C 0.735723430 0.979991130 0.671043170 C18 C 0.688110480 0.812825450 0.774314800 C19 C 0.717006940 0.969155830 0.716887560 C20 C 0.675332880 0.880534080 0.596027500 C21 C 0.763804410 0.940973240 0.538317300 C22 C 0.674973090 0.816589870 0.397390680 C23 C 0.733486220 0.869124430 0.549762950 C24 C 0.715216860 0.858463040 0.594405200 C25 C 0.744078340 0.930117930 0.587288070 C26 C 0.764356070 1.051958340 0.664963670 C27 C 0.631528050 0.878889580 0.215355800 C28 C 0.688692140 0.575785840 1.013325890 C29 C 0.773220110 1.006125620 0.584291710 N1 N 0.633380060 0.938670490 0.414098140 N2 N 0.678891730 0.697392630 1.049333530 N3 N 0.746180920 1.039968840 0.707796310 H1 H 0.680351850 0.927681010 0.783177780 H2 H 0.627664170 0.974544310 0.474795910 H3 H 0.675967350 0.831202570 0.957720810 H4 H 0.673057290 0.733890450 1.108384750 H5 H 0.704810550 0.650957630 0.665437590 H6 H 0.652478840 0.955699660 0.629926070 H7 H 0.708131080 0.756790860 0.498828030 H8 H 0.710689880 1.007974420 0.781486350 H9 H 0.680789550 0.778304430 0.330162170 H10 H 0.740321900 0.831750980 0.485194050 H11 H 0.740174470 1.075585060 0.767731500 H12 H 0.787610650 1.017112650 0.552091200 H13 H 0.690133630 0.520850860 1.046846360 H14 H 0.624217900 0.870383320 0.126665340 H15 H 0.675976280 0.616235600 1.183033840 H16 H 0.611638190 0.957388710 0.284900310 H17 H 0.771121300 1.100615200 0.700132840 O1 O 0.655723220 0.794297160 0.164177820 O2 O 0.771337870 0.898124120 0.465199430 O3 O 0.702370720 0.546985550 0.815288460 #END data_TH1_02742 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 +z,+x,+y 3 +y,+z,+x 4 -x,-y,-z 5 -z,-x,-y 6 -y,-z,-x _cell_length_a 22.2195 _cell_length_b 22.2195 _cell_length_c 22.2195 _cell_angle_alpha 114.7183 _cell_angle_beta 114.7183 _cell_angle_gamma 114.7183 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.912576580 0.142941200 0.563307990 C2 C 0.765632850 0.161929800 0.725907310 C3 C 0.943491400 -0.035502670 0.565545170 C4 C 0.784983790 0.124827570 0.553598530 C5 C 0.751475450 0.130221030 0.595340290 C6 C 0.868399530 -0.196369990 0.403163360 C7 C 0.968717470 0.100609620 0.641780560 C8 C 0.956853790 -0.093741380 0.571474770 C9 C 0.800287090 0.155997310 0.681216230 C10 C 0.894121380 -0.060538160 0.480117160 C11 C 0.635635920 0.114779960 0.591108520 C12 C 0.883191960 0.176369860 0.725020020 C13 C 1.015210280 0.241771520 0.645148560 C14 C 0.881885930 -0.004783300 0.475311420 C15 C 1.004097730 0.190744190 0.722060660 C16 C 0.915998420 0.171138680 0.684381040 C17 C 1.154528230 0.391691600 0.722613620 C18 C 0.866311630 0.145172370 0.598128570 C19 C 1.058809950 0.302469020 0.640067910 C20 C 0.918997960 0.074680360 0.555551080 C21 C 1.305860590 0.512378070 0.896489550 C22 C 0.980594100 0.046109760 0.646339760 C23 C 1.158397750 0.354905350 0.811922760 C24 C 1.064981830 0.267793300 0.731428380 C25 C 1.204900200 0.418477460 0.808980280 C26 C 1.293230340 0.541387410 0.798763990 C27 C 0.915099660 -0.176267950 0.483021620 C28 C 0.679170740 0.139104900 0.673517940 C29 C 1.345683990 0.571492960 0.883986560 N1 N 0.857685820 -0.140894530 0.400723520 N2 N 0.669896400 0.110190650 0.552385680 N3 N 1.200480440 0.454396710 0.719930830 H1 H 0.874208620 0.122898060 0.496757220 H2 H 0.822386020 -0.158674660 0.339672110 H3 H 0.746786350 0.104863060 0.487308020 H4 H 0.635080590 0.091756620 0.490939570 H5 H 0.919124200 0.195984980 0.791063010 H6 H 0.843673390 -0.024720470 0.409037080 H7 H 1.042403010 0.210749470 0.788506770 H8 H 1.020574200 0.282480040 0.573765520 H9 H 1.018239100 0.063462830 0.711015330 H10 H 1.199136340 0.377637320 0.879482860 H11 H 1.164301460 0.435083040 0.658056870 H12 H 1.418918470 0.640724340 0.945056190 H13 H 0.650303080 0.142097680 0.702344770 H14 H 0.922380070 -0.221558600 0.482681940 H15 H 0.571368800 0.097603640 0.551204590 H16 H 0.836918640 -0.257348410 0.336800650 H17 H 1.321584840 0.584301710 0.788110320 O1 O 0.999658310 -0.073109400 0.645289700 O2 O 1.351005690 0.537031180 0.972459290 O3 O 0.807168400 0.184242480 0.800738030 #END data_TH1_02743 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,1/2+y,1/2-z 4 1/2-x,-y,1/2+z _cell_length_a 13.8314 _cell_length_b 18.3676 _cell_length_c 9.9396 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.556017510 0.786902890 0.110685870 C2 C 0.511305080 0.789905720 -0.469429670 C3 C 0.825538330 0.903456910 0.146834830 C4 C 0.449617920 0.813745140 -0.097908700 C5 C 0.441518240 0.813684940 -0.239316710 C6 C 0.845167080 1.021334440 0.321346490 C7 C 0.725836150 0.808483010 0.051962170 C8 C 0.920581320 0.941089810 0.154173150 C9 C 0.519007700 0.790216190 -0.320209810 C10 C 0.746859210 0.926488110 0.225912500 C11 C 0.347034840 0.837350110 -0.437664390 C12 C 0.604926440 0.766749750 -0.258006120 C13 C 0.585025450 0.708135440 0.139066160 C14 C 0.657064130 0.890391060 0.218155810 C15 C 0.700306340 0.743268310 -0.036561210 C16 C 0.612962850 0.766774070 -0.120007170 C17 C 0.578034320 0.590814300 0.245237320 C18 C 0.534597770 0.790473160 -0.039938180 C19 C 0.542361430 0.662328850 0.231283380 C20 C 0.647407400 0.832160750 0.131930670 C21 C 0.694292450 0.491190870 0.180050970 C22 C 0.813425130 0.843777930 0.059669460 C23 C 0.698136770 0.614571230 0.072849020 C24 C 0.663419010 0.684389150 0.059097950 C25 C 0.656054280 0.566484550 0.166223730 C26 C 0.569756680 0.473722790 0.352893620 C27 C 0.923649190 1.001963950 0.248134270 C28 C 0.418750560 0.815483320 -0.521189740 C29 C 0.644497850 0.446927820 0.280096420 N1 N 0.758997460 0.985236610 0.311595920 N2 N 0.357063720 0.836764150 -0.300817840 N3 N 0.536772280 0.543372440 0.337054080 H1 H 0.495533690 0.805197550 0.172410700 H2 H 0.702603610 1.001622840 0.368087170 H3 H 0.389390080 0.831965760 -0.036388930 H4 H 0.301711940 0.853537610 -0.242741200 H5 H 0.663245780 0.749024850 -0.323083020 H6 H 0.596797450 0.908594910 0.279619040 H7 H 0.760701240 0.725006940 -0.098193620 H8 H 0.482120260 0.680570380 0.292756720 H9 H 0.875384980 0.827388260 0.000149130 H10 H 0.758085150 0.594189420 0.013551470 H11 H 0.480954530 0.560896520 0.393487110 H12 H 0.668929610 0.391574090 0.294968960 H13 H 0.408601670 0.816589220 -0.629062290 H14 H 0.990825300 1.031616810 0.258096700 H15 H 0.277794400 0.856509700 -0.474253260 H16 H 0.846068830 1.066392230 0.391642550 H17 H 0.531883600 0.441663510 0.427650170 O1 O 0.990039580 0.921845980 0.086024040 O2 O 0.762272680 0.468959440 0.112120990 O3 O 0.578061760 0.769669410 -0.541700460 #END data_TH1_02744 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,1/2-z 3 -x,1/2+y,-z 4 1/2-x,-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,1/2+z 7 +x,1/2-y,+z 8 1/2+x,+y,1/2-z _cell_length_a 13.5779 _cell_length_b 50.7493 _cell_length_c 11.5162 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.398223590 0.907376250 0.740022360 C2 C 0.122542320 0.822058520 0.658789390 C3 C 0.196763990 0.967735460 0.854682210 C4 C 0.347711280 0.858750660 0.773387500 C5 C 0.279002480 0.838510060 0.751656530 C6 C 0.229439800 0.995904550 1.058877180 C7 C 0.248833200 0.934134660 0.719420310 C8 C 0.124241870 0.988271920 0.888912760 C9 C 0.195499020 0.843249520 0.682315180 C10 C 0.280260320 0.962512510 0.923357080 C11 C 0.227351660 0.793602880 0.778823880 C12 C 0.181396550 0.868517670 0.634814940 C13 C 0.424904630 0.916128310 0.617061470 C14 C 0.348558150 0.942995890 0.890050800 C15 C 0.244479290 0.916646710 0.611572330 C16 C 0.248376600 0.888296570 0.655935500 C17 C 0.530673080 0.927445870 0.457552740 C18 C 0.331927720 0.883274470 0.725715560 C19 C 0.518691810 0.919170720 0.573575570 C20 C 0.332381380 0.929086260 0.789167310 C21 C 0.459864500 0.941266490 0.264601750 C22 C 0.182254210 0.953191260 0.752061320 C23 C 0.353240880 0.929242670 0.433998160 C24 C 0.341406120 0.921168930 0.547218910 C25 C 0.448143830 0.932530530 0.387075680 C26 C 0.637964570 0.938701740 0.298974790 C27 C 0.147715270 1.001898270 0.996825980 C28 C 0.145596050 0.796848260 0.712972410 C29 C 0.561776680 0.943916830 0.226620540 N1 N 0.294340660 0.976856920 1.024302310 N2 N 0.292672640 0.813625620 0.798306660 N3 N 0.623977080 0.930701090 0.411142250 H1 H 0.462670090 0.903490370 0.793872540 H2 H 0.354136110 0.973087270 1.073308340 H3 H 0.411913110 0.854888650 0.827024370 H4 H 0.352470260 0.810278870 0.847901740 H5 H 0.116379650 0.871531900 0.581829250 H6 H 0.412762140 0.939118430 0.943662590 H7 H 0.180125950 0.920527160 0.557811350 H8 H 0.582869830 0.915300130 0.627240010 H9 H 0.117261190 0.957685120 0.701109600 H10 H 0.291224680 0.933317820 0.377506430 H11 H 0.682925020 0.927052020 0.461727500 H12 H 0.575245660 0.950216300 0.138317870 H13 H 0.095311110 0.780619120 0.699175140 H14 H 0.097766730 1.017074080 1.026483970 H15 H 0.245704680 0.775023900 0.819754260 H16 H 0.248094600 1.005812730 1.139230060 H17 H 0.714152710 0.940558680 0.272315430 O1 O 0.050976410 0.993112820 0.830226370 O2 O 0.388836490 0.945806470 0.201771140 O3 O 0.049260700 0.825801630 0.598591430 #END data_TH1_02745 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 1/2-x,1/2+y,-z 4 -x,-y,+z _cell_length_a 11.3176 _cell_length_b 30.9316 _cell_length_c 8.2086 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.714368250 0.110678050 0.300780830 C2 C 0.819239890 -0.043795560 -0.072616010 C3 C 0.593289280 0.194239350 -0.085432330 C4 C 0.690134230 0.028109610 0.260442470 C5 C 0.717607680 -0.008707280 0.166508530 C6 C 0.380013450 0.238887590 -0.062116810 C7 C 0.735009800 0.145042360 0.033036480 C8 C 0.557066590 0.222493350 -0.223226610 C9 C 0.789660210 -0.005197650 0.027381210 C10 C 0.521996450 0.189954960 0.054129440 C11 C 0.699075340 -0.085219740 0.121161450 C12 C 0.834058860 0.035637990 -0.016937880 C13 C 0.837119570 0.128420050 0.339780540 C14 C 0.557226430 0.163076810 0.184081040 C15 C 0.847730630 0.118034830 0.044159810 C16 C 0.807333300 0.071606680 0.074592020 C17 C 0.994343600 0.155837660 0.506865420 C18 C 0.734881400 0.067634800 0.214037220 C19 C 0.878147040 0.139896370 0.491676140 C20 C 0.662596040 0.141028140 0.172501060 C21 C 1.190147930 0.176756370 0.383571060 C22 C 0.700485360 0.171291980 -0.093676680 C23 C 1.023016890 0.147988910 0.215464190 C24 C 0.909630370 0.132426200 0.200406580 C25 C 1.067464440 0.159985700 0.369054690 C26 C 1.150588740 0.183236500 0.676474320 C27 C 0.444392100 0.244432910 -0.199630220 C28 C 0.767784220 -0.084077770 -0.013866620 C29 C 1.225415710 0.188022200 0.548973930 N1 N 0.416549810 0.212576720 0.061890610 N2 N 0.674020340 -0.048934510 0.209800770 N3 N 1.038321600 0.167673440 0.657855030 H1 H 0.658458790 0.107594320 0.408350920 H2 H 0.365676790 0.209463680 0.161867420 H3 H 0.634444500 0.025052500 0.367596270 H4 H 0.622476740 -0.051370210 0.309390770 H5 H 0.889253610 0.037258560 -0.124689380 H6 H 0.501564760 0.159995170 0.291252730 H7 H 0.903547680 0.121114250 -0.063255250 H8 H 0.822431410 0.136823450 0.598797920 H9 H 0.753360830 0.175283830 -0.202754210 H10 H 1.081510480 0.151572230 0.111770340 H11 H 0.985846870 0.164678930 0.756297820 H12 H 1.313726970 0.200429770 0.567652940 H13 H 0.785989530 -0.113351800 -0.081408610 H14 H 0.413086520 0.265473790 -0.295603490 H15 H 0.660099730 -0.114835900 0.166663600 H16 H 0.296122300 0.254911390 -0.042410080 H17 H 1.175212000 0.191430450 0.800193910 O1 O 0.617980370 0.226647330 -0.345956530 O2 O 1.255262020 0.180625340 0.264874950 O3 O 0.881876950 -0.041400780 -0.194359450 #END data_TH1_02746 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,1/2+z 3 1/2-x,1/2+y,1/2+z 4 1/2+x,1/2-y,+z _cell_length_a 18.9443 _cell_length_b 18.1171 _cell_length_c 8.9019 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.767090480 0.369643980 0.060720500 C2 C 0.637620720 0.339701760 0.647919900 C3 C 0.893880050 0.171888250 0.054028040 C4 C 0.654246390 0.368931220 0.224955670 C5 C 0.624739070 0.361315420 0.369540670 C6 C 0.889198420 0.073974590 -0.187312780 C7 C 0.853571310 0.284631490 0.170703330 C8 C 0.939038980 0.104803160 0.059262380 C9 C 0.668135900 0.347826950 0.494905560 C10 C 0.849605850 0.186057620 -0.069623960 C11 C 0.522328090 0.359849400 0.529154130 C12 C 0.741560210 0.342012440 0.474075280 C13 C 0.821465270 0.430668990 0.085902760 C14 C 0.807014270 0.249854470 -0.073405090 C15 C 0.848456960 0.344723800 0.290594730 C16 C 0.770451770 0.349427100 0.333042680 C17 C 0.882409450 0.544561780 0.038775040 C18 C 0.726277220 0.362968330 0.208093350 C19 C 0.829301010 0.493427980 0.000244900 C20 C 0.809348390 0.298207080 0.045847980 C21 C 0.982991770 0.585305120 0.204566510 C22 C 0.895107100 0.222337940 0.174196650 C23 C 0.917497050 0.467136360 0.248227140 C24 C 0.865693810 0.417166590 0.210783820 C25 C 0.926804940 0.531780680 0.162855340 C26 C 0.942721690 0.658830200 -0.010492110 C27 C 0.932904500 0.057090470 -0.071909960 C28 C 0.561049080 0.346845730 0.654290690 C29 C 0.987146910 0.649877080 0.107318760 N1 N 0.848509240 0.136307700 -0.187714060 N2 N 0.552499000 0.366992850 0.390381600 N3 N 0.891698320 0.608223410 -0.045041210 H1 H 0.732981490 0.380087020 -0.035642570 H2 H 0.816791310 0.146556720 -0.276077780 H3 H 0.620290150 0.379331300 0.128939960 H4 H 0.521547180 0.376641580 0.300520300 H5 H 0.773518630 0.331600850 0.572836540 H6 H 0.773030850 0.260279160 -0.169366340 H7 H 0.882513520 0.334290610 0.386810780 H8 H 0.795320090 0.503810950 -0.095738950 H9 H 0.929752110 0.209846090 0.267717150 H10 H 0.952528700 0.458908960 0.343042860 H11 H 0.859872820 0.617256360 -0.133778590 H12 H 1.026988340 0.690914350 0.131755380 H13 H 0.535618010 0.341460810 0.762514080 H14 H 0.964430210 0.007341630 -0.074910790 H15 H 0.465404300 0.365331920 0.531681870 H16 H 0.883938710 0.039211240 -0.285674790 H17 H 0.945008430 0.706426620 -0.083968680 O1 O 0.977977520 0.091459940 0.166077830 O2 O 1.022245690 0.575147320 0.312306410 O3 O 0.674566530 0.327903850 0.758623510 #END data_TH1_02747 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 7.4922 _cell_length_b 13.1451 _cell_length_c 36.7273 _cell_angle_alpha 90.0 _cell_angle_beta 51.3277 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.374661090 0.263846740 0.642453000 C2 C -0.502888550 0.383447680 0.814044930 C3 C 0.583697790 0.548563020 0.567816310 C4 C 0.097888580 0.271224720 0.732711410 C5 C -0.117214360 0.301488740 0.773653930 C6 C 1.013105960 0.631897520 0.526992860 C7 C 0.309991330 0.413568070 0.612207340 C8 C 0.644341220 0.646969440 0.542607600 C9 C -0.275531640 0.351184520 0.771108260 C10 C 0.738678810 0.498103790 0.571151930 C11 C -0.383193260 0.311190970 0.857368660 C12 C -0.216266170 0.370354270 0.727058310 C13 C 0.307124840 0.199763340 0.618072330 C14 C 0.679374250 0.404813660 0.595136370 C15 C 0.085103070 0.355591260 0.636796500 C16 C -0.006401090 0.340875050 0.687061430 C17 C 0.305395360 0.054473010 0.578658360 C18 C 0.151010390 0.291023450 0.690107050 C19 C 0.384991440 0.103404000 0.600237000 C20 C 0.467222090 0.363678450 0.615296360 C21 C 0.063582990 0.052372850 0.552678990 C22 C 0.368171910 0.504612680 0.588782540 C23 C 0.072290930 0.201687240 0.593915440 C24 C 0.149800050 0.249562810 0.614986050 C25 C 0.148722130 0.103214680 0.575356420 C26 C 0.306287600 -0.091833500 0.539230890 C27 C 0.872164650 0.684290750 0.522498310 C28 C -0.543101950 0.359231410 0.857362940 C29 C 0.155744190 -0.049254040 0.534907730 N1 N 0.950650470 0.541543510 0.550484990 N2 N -0.175996380 0.282748370 0.817052190 N3 N 0.380327990 -0.042429870 0.560358490 H1 H 0.496046270 0.225392060 0.644824250 H2 H 1.061278170 0.505306230 0.552914400 H3 H 0.218850260 0.232921860 0.735057650 H4 H -0.062448110 0.247184880 0.818791390 H5 H -0.341891660 0.408756660 0.726282170 H6 H 0.800227700 0.366482780 0.597507390 H7 H -0.036092170 0.393995170 0.634428950 H8 H 0.505911990 0.065124230 0.602601950 H9 H 0.252752330 0.545347370 0.585588330 H10 H -0.048292240 0.237145210 0.590813470 H11 H 0.492435380 -0.077162660 0.562759380 H12 H 0.100434530 -0.090290920 0.518002450 H13 H -0.705461090 0.380771060 0.889853110 H14 H 0.926555920 0.755597630 0.503699160 H15 H -0.409995140 0.292559400 0.889194940 H16 H 1.182918040 0.658414230 0.512295600 H17 H 0.376589390 -0.167233800 0.526249390 O1 O 0.511569270 0.692150150 0.539324210 O2 O -0.072974360 0.093609670 0.549442500 O3 O -0.643233770 0.426895570 0.812555290 #END data_TH1_02748 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 14.8898 _cell_length_b 33.4809 _cell_length_c 10.0573 _cell_angle_alpha 90.0 _cell_angle_beta 135.0775 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.797505540 0.883946200 0.403041920 C2 C 1.278374470 0.967164170 0.852024180 C3 C 0.685998550 0.925099610 0.675532200 C4 C 0.945145560 0.929720910 0.418996760 C5 C 1.063139400 0.949517710 0.532944820 C6 C 0.445445250 0.957215380 0.469663740 C7 C 0.837451400 0.896074310 0.681750970 C8 C 0.654012760 0.938682990 0.778742970 C9 C 1.153621080 0.946424840 0.730416900 C10 C 0.597332510 0.928276610 0.478274320 C11 C 1.205358100 0.991893730 0.558857850 C12 C 1.124758570 0.923261610 0.812949930 C13 C 0.838961490 0.840882400 0.471824220 C14 C 0.628680430 0.915295050 0.381856010 C15 C 0.963105400 0.877752140 0.767702930 C16 C 1.009643610 0.903920450 0.701959400 C17 C 0.844785560 0.769812420 0.446339810 C18 C 0.919622370 0.907271380 0.503820780 C19 C 0.796805680 0.807632220 0.360160470 C20 C 0.747528440 0.899431210 0.483625350 C21 C 0.985689090 0.726299390 0.735940300 C22 C 0.806686910 0.908758350 0.775618510 C23 C 0.975667020 0.800557530 0.753812170 C24 C 0.928938020 0.837493680 0.669945550 C25 C 0.934417500 0.766024130 0.643475000 C26 C 0.849118050 0.698696840 0.417557990 C27 C 0.526228330 0.955004620 0.658987760 C28 C 1.296463750 0.990155830 0.749394280 C29 C 0.935384370 0.692983120 0.606176960 N1 N 0.478639160 0.944371990 0.380161190 N2 N 1.091798950 0.972341690 0.452126840 N3 N 0.804357610 0.735774640 0.338117080 H1 H 0.728084670 0.886544300 0.250177890 H2 H 0.415343110 0.946616360 0.239023530 H3 H 0.875968740 0.932301890 0.266727610 H4 H 1.026913340 0.974514980 0.310803160 H5 H 1.196417710 0.921483120 0.965332140 H6 H 0.559562610 0.917877210 0.229593100 H7 H 1.032417640 0.875160720 0.920336430 H8 H 0.727650140 0.810230210 0.207899580 H9 H 0.872792050 0.906720580 0.927346730 H10 H 1.044720820 0.796636260 0.905161660 H11 H 0.740216840 0.738555030 0.197086600 H12 H 0.968959090 0.663267620 0.664756080 H13 H 1.385348510 1.005963920 0.829911210 H14 H 0.497150800 0.965421430 0.725655510 H15 H 1.217085540 1.008811460 0.480171620 H16 H 0.350169150 0.969244670 0.378416510 H17 H 0.810674400 0.674317600 0.318970840 O1 O 0.730016160 0.936174770 0.950680990 O2 O 1.063856660 0.722373360 0.907587170 O3 O 1.358499270 0.964847330 1.024447010 #END data_TH1_02749 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 14.1964 _cell_length_b 15.788 _cell_length_c 28.3703 _cell_angle_alpha 90.0 _cell_angle_beta 96.162 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.486823550 1.416916450 0.440380940 C2 C 0.132965710 1.532443440 0.339752480 C3 C 0.649384880 1.377501670 0.322232270 C4 C 0.351907200 1.527989200 0.430344750 C5 C 0.265893210 1.554000490 0.405003800 C6 C 0.830024190 1.446220840 0.321206120 C7 C 0.509216170 1.358146620 0.362341980 C8 C 0.701382000 1.361326430 0.280336500 C9 C 0.223663320 1.505650740 0.366736340 C10 C 0.689962050 1.426350960 0.360671410 C11 C 0.138203360 1.654511720 0.393511960 C12 C 0.268499210 1.430806780 0.354043150 C13 C 0.463043670 1.326897340 0.454913200 C14 C 0.640016250 1.441273930 0.400221930 C15 C 0.410234060 1.326422170 0.369784770 C16 C 0.352452780 1.405323820 0.378734170 C17 C 0.452509840 1.208707230 0.507367870 C18 C 0.394107540 1.454457870 0.417095130 C19 C 0.478686080 1.293403750 0.499889610 C20 C 0.550781770 1.407309790 0.400710950 C21 C 0.383110520 1.069632940 0.476952610 C22 C 0.558070410 1.343644470 0.323770630 C23 C 0.395919790 1.195039550 0.423939280 C24 C 0.421427210 1.277690650 0.416573700 C25 C 0.411006180 1.159020760 0.469496270 C26 C 0.442663640 1.091154160 0.560525460 C27 C 0.795112180 1.399850930 0.283114080 C28 C 0.093893890 1.610974170 0.356400770 C29 C 0.402490480 1.039975820 0.525678030 N1 N 0.779835380 1.459589420 0.359055600 N2 N 0.221617100 1.627635750 0.417406130 N3 N 0.467278930 1.173087220 0.552160780 H1 H 0.518931580 1.454853490 0.469973150 H2 H 0.808733420 1.494522530 0.386599290 H3 H 0.383914720 1.565760020 0.459822120 H4 H 0.251962390 1.662135600 0.444797470 H5 H 0.234189800 1.395012490 0.324419140 H6 H 0.671969910 1.479058420 0.429706060 H7 H 0.378178130 1.288546380 0.340234850 H8 H 0.510675400 1.331207410 0.529357350 H9 H 0.528816910 1.306318040 0.293622380 H10 H 0.363837190 1.155127670 0.395535580 H11 H 0.496987190 1.208754990 0.579207280 H12 H 0.383820240 0.975421810 0.533422840 H13 H 0.027952840 1.633890530 0.338214060 H14 H 0.836562710 1.390420570 0.253709250 H15 H 0.110253980 1.712952830 0.406386900 H16 H 0.899489990 1.475323320 0.323903450 H17 H 0.457592760 1.070246890 0.596924880 O1 O 0.667210540 1.318921830 0.246467880 O2 O 0.346860010 1.025271320 0.444390230 O3 O 0.095042380 1.491174090 0.306273660 #END data_TH1_02750 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 +z,+x,+y 3 +y,+z,+x 4 -x,-y,-z 5 -z,-x,-y 6 -y,-z,-x _cell_length_a 21.563 _cell_length_b 21.563 _cell_length_c 21.563 _cell_angle_alpha 116.1213 _cell_angle_beta 116.1213 _cell_angle_gamma 116.1213 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.564780880 0.179095190 0.052960830 C2 C 0.683358440 0.337200670 -0.079440000 C3 C 0.304258080 0.124763580 -0.056018140 C4 C 0.599433930 0.165015430 -0.050584960 C5 C 0.628576650 0.205745030 -0.081134290 C6 C 0.096145540 -0.076702360 -0.188919830 C7 C 0.490299720 0.238500360 0.043533860 C8 C 0.218377500 0.111853970 -0.090477620 C9 C 0.652522450 0.293549880 -0.047734880 C10 C 0.281661660 0.037612120 -0.089388800 C11 C 0.662047680 0.197544940 -0.175523220 C12 C 0.646986880 0.340311300 0.016711460 C13 C 0.663198570 0.285891400 0.179997650 C14 C 0.363732280 0.050778930 -0.056206980 C15 C 0.608643030 0.341454960 0.115749550 C16 C 0.618553770 0.300663020 0.046601340 C17 C 0.813942180 0.404528160 0.372204030 C18 C 0.594712640 0.212452370 0.012519070 C19 C 0.725372760 0.300068100 0.257406170 C20 C 0.466528440 0.150322950 0.009449380 C21 C 0.931794860 0.603627330 0.528181050 C22 C 0.410097450 0.225501560 0.011072120 C23 C 0.773558570 0.476041950 0.326254200 C24 C 0.687079460 0.374144570 0.214175480 C25 C 0.838601690 0.493099870 0.407356960 C26 C 0.964491300 0.521873670 0.564119420 C27 C 0.112454410 0.003723460 -0.159747540 C28 C 0.686039980 0.281693210 -0.146173760 C29 C 0.992577740 0.610416050 0.603497360 N1 N 0.177426830 -0.061429370 -0.155415130 N2 N 0.634066570 0.159874960 -0.144574270 N3 N 0.878088110 0.421557350 0.452208130 H1 H 0.546389040 0.111031160 0.026635520 H2 H 0.161440350 -0.123677180 -0.179194370 H3 H 0.581104590 0.097217550 -0.076792280 H4 H 0.616893330 0.097051090 -0.168385470 H5 H 0.665882840 0.407780510 0.041078440 H6 H 0.345450030 -0.016995210 -0.082409180 H7 H 0.626998340 0.409409980 0.142027140 H8 H 0.707026360 0.232251640 0.231156000 H9 H 0.424869340 0.290975920 0.035356890 H10 H 0.794663310 0.545880700 0.356026470 H11 H 0.860294750 0.358065070 0.426866470 H12 H 1.061390910 0.688701550 0.692547580 H13 H 0.707892530 0.309620290 -0.171965420 H14 H 0.046477970 -0.010908130 -0.187597010 H15 H 0.663618980 0.155323560 -0.225045940 H16 H 0.018042890 -0.157531720 -0.240314480 H17 H 1.008666420 0.525336780 0.618776650 O1 O 0.236453290 0.186842010 -0.062271060 O2 O 0.954591420 0.681876450 0.560510570 O3 O 0.704496680 0.413670680 -0.051169660 #END data_TH1_02751 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,1/2+z 3 1/2-x,1/2+y,1/2+z 4 1/2+x,1/2-y,+z _cell_length_a 23.2089 _cell_length_b 11.0439 _cell_length_c 17.0195 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.446177940 0.610365600 0.391329590 C2 C 0.336412950 1.080409960 0.417387600 C3 C 0.612969450 0.719489860 0.304743280 C4 C 0.388928050 0.765220680 0.474784620 C5 C 0.362726510 0.880239950 0.478844730 C6 C 0.714372610 0.639445700 0.375496150 C7 C 0.508952960 0.720851120 0.300242440 C8 C 0.668962960 0.760727320 0.271766760 C9 C 0.363899060 0.958907270 0.413800110 C10 C 0.610830860 0.641755020 0.370212480 C11 C 0.309633470 1.028561580 0.552747600 C12 C 0.391636260 0.921222120 0.344461320 C13 C 0.417282730 0.556021860 0.318800720 C14 C 0.557491400 0.603207160 0.400986490 C15 C 0.448954180 0.754072840 0.270281360 C16 C 0.417233920 0.808998020 0.340393070 C17 C 0.366907050 0.406950740 0.242432470 C18 C 0.415742460 0.730868340 0.406136940 C19 C 0.391765180 0.443678920 0.314170880 C20 C 0.507410380 0.642775140 0.366010480 C21 C 0.342026070 0.446036900 0.100514300 C22 C 0.561052390 0.758377080 0.270284230 C23 C 0.394488630 0.598056800 0.183039120 C24 C 0.418774630 0.634052720 0.253007020 C25 C 0.368098090 0.483784280 0.176472650 C26 C 0.316446120 0.256375310 0.167034010 C27 C 0.719446750 0.714082570 0.312729070 C28 C 0.309210910 1.108488000 0.492390180 C29 C 0.316120650 0.325826980 0.101444850 N1 N 0.661994310 0.603640330 0.404000330 N2 N 0.335410200 0.917586230 0.547008270 N3 N 0.340911170 0.294541390 0.235792630 H1 H 0.445016370 0.550126610 0.442073850 H2 H 0.660362720 0.548018800 0.450840250 H3 H 0.387782530 0.705191660 0.525316830 H4 H 0.334626230 0.861153890 0.593479010 H5 H 0.391793200 0.983882680 0.295437170 H6 H 0.556313420 0.543205100 0.451530840 H7 H 0.450117860 0.814225070 0.219616170 H8 H 0.390618930 0.383694970 0.364725600 H9 H 0.564163600 0.818181280 0.219958220 H10 H 0.394696430 0.655073260 0.131195660 H11 H 0.340108980 0.239710890 0.283063370 H12 H 0.296419140 0.293062940 0.047923600 H13 H 0.288452430 1.195617310 0.498757310 H14 H 0.761510980 0.740791520 0.291572600 H15 H 0.289648600 1.047807280 0.608888770 H16 H 0.751375750 0.603888570 0.406672490 H17 H 0.297417900 0.166860550 0.168847910 O1 O 0.671730800 0.828517220 0.214736520 O2 O 0.342639420 0.511705180 0.042331820 O3 O 0.336987830 1.150317240 0.361322360 #END data_TH1_02752 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,+z 3 1/4-x,1/4+y,1/4+z 4 1/4+x,1/4-y,1/4+z 5 +x,1/2+y,1/2+z 6 -x,1/2-y,1/2+z 7 1/4-x,3/4+y,3/4+z 8 1/4+x,3/4-y,3/4+z 9 1/2+x,+y,1/2+z 10 1/2-x,-y,1/2+z 11 3/4-x,1/4+y,3/4+z 12 3/4+x,1/4-y,3/4+z 13 1/2+x,1/2+y,+z 14 1/2-x,1/2-y,+z 15 3/4-x,3/4+y,1/4+z 16 3/4+x,3/4-y,1/4+z _cell_length_a 42.7081 _cell_length_b 43.201 _cell_length_c 9.9939 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.665554750 0.431406540 0.733478220 C2 C 0.788987620 0.378172730 0.808048680 C3 C 0.616424080 0.351552730 0.581546990 C4 C 0.713478290 0.421721460 0.886656620 C5 C 0.743455340 0.408450400 0.900924730 C6 C 0.559680670 0.332383360 0.691686360 C7 C 0.659806380 0.387421250 0.580291740 C8 C 0.600776070 0.323820980 0.524125830 C9 C 0.757386650 0.392263620 0.794180940 C10 C 0.603040120 0.367896650 0.689118430 C11 C 0.788754540 0.398526530 1.037277650 C12 C 0.740972520 0.389479790 0.672681980 C13 C 0.669869120 0.451536380 0.609165400 C14 C 0.618081730 0.394166290 0.742767240 C15 C 0.690785270 0.401601000 0.534656440 C16 C 0.711712450 0.402416180 0.658576930 C17 C 0.667332900 0.497563700 0.474879630 C18 C 0.697989230 0.418613950 0.766556310 C19 C 0.661763720 0.482264030 0.597210370 C20 C 0.646112790 0.403626480 0.688317990 C21 C 0.686952820 0.497612350 0.237001700 C22 C 0.645091470 0.361787510 0.528054530 C23 C 0.688996400 0.450327760 0.381778480 C24 C 0.683576640 0.435357370 0.501096310 C25 C 0.680968290 0.481721410 0.366486300 C26 C 0.664561670 0.543920480 0.342172860 C27 C 0.571278680 0.315641160 0.588376250 C28 C 0.803464370 0.382681640 0.938665330 C29 C 0.677584880 0.530046260 0.234131980 N1 N 0.574826970 0.357768720 0.741554050 N2 N 0.759661740 0.411145740 1.020382440 N3 N 0.659453980 0.528456610 0.459532100 H1 H 0.654977710 0.443899640 0.816825740 H2 H 0.565292430 0.369498480 0.818521870 H3 H 0.702933830 0.434166610 0.969653080 H4 H 0.749648110 0.422736200 1.096630140 H5 H 0.752336100 0.376876150 0.592442330 H6 H 0.607554970 0.406617570 0.825787700 H7 H 0.701345380 0.389124600 0.451438900 H8 H 0.651226640 0.494700820 0.680247410 H9 H 0.654780460 0.348704140 0.445277820 H10 H 0.699451790 0.438786460 0.296458010 H11 H 0.649699670 0.539746880 0.537221780 H12 H 0.681322810 0.542907390 0.142667130 H13 H 0.826484740 0.372967940 0.955126830 H14 H 0.558739150 0.295665200 0.551175960 H15 H 0.799139030 0.402115760 1.134935510 H16 H 0.537808840 0.326662320 0.740670840 H17 H 0.657455110 0.567989090 0.341926320 O1 O 0.612072710 0.309254530 0.430369050 O2 O 0.698809840 0.484200340 0.141310040 O3 O 0.801526840 0.363962930 0.716172640 #END data_TH1_02753 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 +x,-y,1/2+z 3 1/2+x,1/2+y,+z 4 1/2+x,1/2-y,1/2+z _cell_length_a 11.4763 _cell_length_b 17.583 _cell_length_c 19.8631 _cell_angle_alpha 90.0 _cell_angle_beta 62.7203 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.299605740 0.489456000 0.218855680 C2 C 0.104798810 0.232004440 0.117790460 C3 C 0.567225000 0.373847500 0.281432670 C4 C 0.252045410 0.427015370 0.115910140 C5 C 0.203873140 0.363324120 0.093334360 C6 C 0.825518560 0.422560740 0.228610160 C7 C 0.355011500 0.389520490 0.285483530 C8 C 0.654039060 0.331287380 0.305324200 C9 C 0.155852630 0.299494610 0.140986240 C10 C 0.613651270 0.437386710 0.233233940 C11 C 0.157066400 0.301708160 0.000342730 C12 C 0.156534740 0.300037560 0.211649530 C13 C 0.183983390 0.508807220 0.295259600 C14 C 0.530456550 0.477327010 0.210949620 C15 C 0.211403270 0.372187400 0.307976080 C16 C 0.203518200 0.362148600 0.233776050 C17 C 0.021255570 0.587783540 0.390752980 C18 C 0.251454850 0.425884520 0.185385800 C19 C 0.127972600 0.579508250 0.317970160 C20 C 0.402865220 0.453238850 0.237062060 C21 C -0.139951610 0.532857370 0.516433750 C22 C 0.436349850 0.350609490 0.307176980 C23 C 0.031839300 0.453300900 0.414727450 C24 C 0.136007330 0.445118110 0.343712380 C25 C -0.027467250 0.524823520 0.439556480 C26 C -0.140895640 0.667922270 0.485590190 C27 C 0.787076200 0.361065360 0.274799040 C28 C 0.109547850 0.238569100 0.043428450 C29 C -0.192446310 0.609750250 0.535257840 N1 N 0.742494300 0.460119380 0.207988420 N2 N 0.203106950 0.362618440 0.023819720 N3 N -0.037297490 0.658100720 0.415345110 H1 H 0.336585380 0.538612970 0.181495110 H2 H 0.775506200 0.505599370 0.173505740 H3 H 0.288892550 0.475990120 0.078712520 H4 H 0.237520340 0.408349580 -0.010187450 H5 H 0.118918600 0.250026930 0.247014140 H6 H 0.567248410 0.526294140 0.173736310 H7 H 0.174489210 0.323102080 0.345277260 H8 H 0.164836460 0.628461690 0.280744230 H9 H 0.403606370 0.301488650 0.344217890 H10 H -0.007952610 0.405966840 0.453638890 H11 H -0.002274270 0.703072850 0.380331450 H12 H -0.274438580 0.619343920 0.590436670 H13 H 0.073820700 0.191302630 0.023264830 H14 H 0.855095790 0.332568210 0.290080540 H15 H 0.161358060 0.307623130 -0.055029450 H16 H 0.923923420 0.445498850 0.205387840 H17 H -0.178577390 0.725417910 0.498564340 O1 O 0.615413410 0.275739950 0.347297090 O2 O -0.183828800 0.478661070 0.559827720 O3 O 0.062555060 0.175797910 0.158520780 #END data_TH1_02754 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 3/4-y,1/4+x,1/4+z 3 -x,1/2-y,+z 4 1/4+y,1/4-x,1/4+z 5 1/2+x,1/2+y,1/2+z 6 1/4-y,3/4+x,3/4+z 7 1/2-x,-y,1/2+z 8 3/4+y,3/4-x,3/4+z 9 -x,-y,-z 10 1/4+y,3/4-x,3/4-z 11 +x,1/2+y,-z 12 3/4-y,3/4+x,3/4-z 13 1/2-x,1/2-y,1/2-z 14 3/4+y,1/4-x,1/4-z 15 1/2+x,+y,1/2-z 16 1/4-y,1/4+x,1/4-z _cell_length_a 34.2081 _cell_length_b 34.2081 _cell_length_c 10.6214 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.397409480 -0.089773220 0.433609130 C2 C 0.304419000 -0.216056570 0.641024780 C3 C 0.500761980 -0.153969080 0.326799640 C4 C 0.331857700 -0.127587320 0.440937760 C5 C 0.310185910 -0.158606930 0.493571880 C6 C 0.532631600 -0.147531300 0.086152430 C7 C 0.450986990 -0.135493960 0.476713390 C8 C 0.536441440 -0.176949990 0.296502330 C9 C 0.326987820 -0.183253890 0.584844980 C10 C 0.483285300 -0.129436910 0.236526160 C11 C 0.250233470 -0.195138660 0.505446230 C12 C 0.365803240 -0.176532380 0.623016930 C13 C 0.410494550 -0.067580150 0.551087680 C14 C 0.449459030 -0.107773540 0.266293610 C15 C 0.429144620 -0.134911590 0.602148600 C16 C 0.386999540 -0.146272530 0.571745110 C17 C 0.420410940 -0.012017380 0.685525060 C18 C 0.369776700 -0.121735240 0.480170420 C19 C 0.406740780 -0.027997210 0.571351380 C20 C 0.433727620 -0.110964120 0.385190340 C21 C 0.452163280 -0.019577080 0.898293490 C22 C 0.484002130 -0.156614660 0.447493800 C23 C 0.441064050 -0.076439590 0.754084740 C24 C 0.427740320 -0.092086740 0.642703620 C25 C 0.437640780 -0.036096800 0.777537760 C26 C 0.430064980 0.044028260 0.818634470 C27 C 0.550867120 -0.171634610 0.168527300 C28 C 0.264632650 -0.219890080 0.593513470 C29 C 0.446905730 0.022520300 0.910943050 N1 N 0.499844460 -0.126894360 0.117828400 N2 N 0.271984740 -0.165298840 0.456170430 N3 N 0.417085120 0.027674210 0.708862580 H1 H 0.384106740 -0.070852580 0.362953850 H2 H 0.487291240 -0.109322460 0.053381920 H3 H 0.318618760 -0.108734790 0.370554500 H4 H 0.260021980 -0.147628500 0.390844210 H5 H 0.377891040 -0.196024710 0.693438180 H6 H 0.436198400 -0.088923500 0.195945690 H7 H 0.442428100 -0.153805670 0.672689640 H8 H 0.393491190 -0.009158580 0.500950320 H9 H 0.498154910 -0.175754470 0.514861290 H10 H 0.454466810 -0.094183970 0.826793730 H11 H 0.404747360 0.044849150 0.642892480 H12 H 0.456883480 0.036320260 0.996738210 H13 H 0.246689090 -0.243224480 0.630679630 H14 H 0.576761840 -0.187572450 0.140620730 H15 H 0.220752420 -0.197525530 0.469034400 H16 H 0.542916140 -0.143210440 -0.009290370 H17 H 0.425911490 0.075327960 0.826339030 O1 O 0.552105610 -0.198507710 0.373898580 O2 O 0.467282940 -0.040082830 0.979675290 O3 O 0.318550980 -0.237875060 0.720688980 #END data_TH1_02755 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,+z 3 1/4-x,1/4+y,1/4+z 4 1/4+x,1/4-y,1/4+z 5 +x,1/2+y,1/2+z 6 -x,1/2-y,1/2+z 7 1/4-x,3/4+y,3/4+z 8 1/4+x,3/4-y,3/4+z 9 1/2+x,+y,1/2+z 10 1/2-x,-y,1/2+z 11 3/4-x,1/4+y,3/4+z 12 3/4+x,1/4-y,3/4+z 13 1/2+x,1/2+y,+z 14 1/2-x,1/2-y,+z 15 3/4-x,3/4+y,1/4+z 16 3/4+x,3/4-y,1/4+z _cell_length_a 35.0558 _cell_length_b 35.2086 _cell_length_c 10.2296 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.508565550 0.570589650 0.610067890 C2 C 0.666973130 0.579185630 0.449282690 C3 C 0.455135020 0.553997470 0.234508560 C4 C 0.578372540 0.547815380 0.637050620 C5 C 0.616587350 0.550709350 0.595225370 C6 C 0.403091300 0.495391560 0.192579960 C7 C 0.497732490 0.587346130 0.380340970 C8 C 0.437809590 0.549965160 0.102549310 C9 C 0.626767180 0.575887050 0.494207130 C10 C 0.445621980 0.528903860 0.336532360 C11 C 0.682012200 0.530945710 0.614567640 C12 C 0.598242470 0.598199180 0.435289520 C13 C 0.499068870 0.611873440 0.642501570 C14 C 0.462222030 0.532997160 0.461287730 C15 C 0.526634850 0.617342930 0.423142630 C16 C 0.560930080 0.595411240 0.475980250 C17 C 0.475764580 0.664010990 0.771060300 C18 C 0.551090960 0.570015850 0.577536430 C19 C 0.482701970 0.624791120 0.756512720 C20 C 0.487929870 0.561954340 0.481948310 C21 C 0.478217590 0.731045730 0.684950130 C22 C 0.481500890 0.583308720 0.258642230 C23 C 0.502088750 0.675562240 0.555355140 C24 C 0.508878710 0.637292810 0.540982460 C25 C 0.485397930 0.689626650 0.670720530 C26 C 0.452258770 0.715803130 0.901459700 C27 C 0.410992890 0.518531610 0.090333710 C28 C 0.693703220 0.554567420 0.518050340 C29 C 0.460831320 0.741930830 0.808827710 N1 N 0.419667160 0.500085170 0.312486960 N2 N 0.644719090 0.528781690 0.653000860 N3 N 0.459339020 0.677933940 0.884476490 H1 H 0.500990810 0.550989560 0.688422090 H2 H 0.412901410 0.482162850 0.385630460 H3 H 0.570815070 0.528294990 0.715091130 H4 H 0.637370420 0.510783930 0.725259060 H5 H 0.607003410 0.617298910 0.357789650 H6 H 0.454685680 0.513480630 0.539363780 H7 H 0.534197830 0.636911100 0.344899780 H8 H 0.475158040 0.605260060 0.834536940 H9 H 0.488221180 0.602152840 0.178068370 H10 H 0.509169930 0.696012820 0.479950690 H11 H 0.452468620 0.659554000 0.956145350 H12 H 0.454875120 0.771694630 0.825180060 H13 H 0.723419380 0.555628850 0.489857710 H14 H 0.397408960 0.514079760 -0.003350010 H15 H 0.701450350 0.512455290 0.666766270 H16 H 0.383252570 0.471898690 0.185367440 H17 H 0.439337870 0.723350510 0.994070190 O1 O 0.445741500 0.571548320 0.012319610 O2 O 0.486401760 0.753833700 0.598576900 O3 O 0.676418960 0.600959200 0.361335950 #END data_TH1_02756 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,1/2+y,1/2-z 4 1/2-x,-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,1/2-y,1/2+z 8 1/2+x,+y,1/2-z _cell_length_a 24.96 _cell_length_b 28.9793 _cell_length_c 10.3034 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.220938700 0.506440320 0.975028550 C2 C 0.159931520 0.361515520 1.333956100 C3 C 0.236613020 0.620220110 1.242310730 C4 C 0.235954860 0.424006520 1.065056280 C5 C 0.219942520 0.389620170 1.153763300 C6 C 0.328081060 0.675394430 1.246019610 C7 C 0.187991580 0.555898200 1.150918560 C8 C 0.239281540 0.658865450 1.337036840 C9 C 0.177177740 0.397518440 1.239989100 C10 C 0.279147980 0.611457040 1.156079550 C11 C 0.231515310 0.313485470 1.242304250 C12 C 0.150526150 0.440292520 1.236556170 C13 C 0.168414860 0.516939070 0.904878110 C14 C 0.276182760 0.574719480 1.066643140 C15 C 0.141776070 0.521904750 1.133389010 C16 C 0.166100490 0.473894460 1.150047640 C17 C 0.109795670 0.528821120 0.723114810 C18 C 0.209107360 0.465517220 1.063975750 C19 C 0.161121870 0.518574710 0.772480990 C20 C 0.230987040 0.547474100 1.064850450 C21 C 0.012301600 0.548099080 0.756745040 C22 C 0.190954950 0.591771300 1.238140100 C23 C 0.075317230 0.535338100 0.942504120 C24 C 0.125384530 0.525345220 0.990859740 C25 C 0.066605620 0.537259950 0.807674010 C26 C 0.051804000 0.540591040 0.539680400 C27 C 0.288628520 0.685681300 1.331511800 C28 C 0.190752470 0.318855890 1.327750620 C29 C 0.008605720 0.549044940 0.615599770 N1 N 0.324029440 0.639511570 1.160414800 N2 N 0.246102770 0.347496440 1.157387730 N3 N 0.101103360 0.530740880 0.590473550 H1 H 0.254124960 0.499958330 0.908648760 H2 H 0.354416670 0.633179090 1.098623620 H3 H 0.269009880 0.417564740 0.998923010 H4 H 0.276693170 0.341920700 1.095608090 H5 H 0.117772680 0.445297860 1.304194100 H6 H 0.309229060 0.568249890 1.000505630 H7 H 0.108642800 0.528378060 1.199675850 H8 H 0.194187240 0.512119480 0.706388440 H9 H 0.158902520 0.599422940 1.305790350 H10 H 0.041250650 0.542004080 1.005007350 H11 H 0.132064690 0.524691490 0.530147800 H12 H -0.029876360 0.556743340 0.572478080 H13 H 0.180173980 0.291293100 1.393722320 H14 H 0.293033540 0.714299660 1.398039370 H15 H 0.254857300 0.282048420 1.236261150 H16 H 0.365016080 0.694919100 1.240486270 H17 H 0.049832530 0.541139550 0.434672010 O1 O 0.202623890 0.667057100 1.413037970 O2 O -0.025863040 0.555574540 0.828878130 O3 O 0.122752840 0.367743630 1.409945400 #END data_TH1_02757 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 21.5053 _cell_length_b 11.2921 _cell_length_c 56.8372 _cell_angle_alpha 90.0 _cell_angle_beta 32.5508 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.367919550 0.441944740 0.389104130 C2 C 0.815369390 0.673036760 0.243973500 C3 C 0.156682590 0.733167600 0.480215150 C4 C 0.555325680 0.492407610 0.306524660 C5 C 0.663570120 0.549756390 0.272089630 C6 C -0.045408180 0.796699330 0.521144540 C7 C 0.323349110 0.605381680 0.430249310 C8 C 0.088082470 0.834503630 0.511266040 C9 C 0.701389790 0.612221290 0.280026430 C10 C 0.120977970 0.670236670 0.471500700 C11 C 0.839779460 0.600210890 0.195815850 C12 C 0.629599680 0.616745120 0.322887570 C13 C 0.376822310 0.363309570 0.408060370 C14 C 0.186694640 0.574273770 0.442000720 C15 C 0.435806670 0.556826070 0.404640280 C16 C 0.523924270 0.560830070 0.356536750 C17 C 0.365363290 0.184112210 0.434345900 C18 C 0.486981670 0.498394030 0.348120720 C19 C 0.352735620 0.243993620 0.416756570 C20 C 0.286521070 0.542924420 0.421790830 C21 C 0.415652510 0.182957760 0.461457850 C22 C 0.259096420 0.699016130 0.459052920 C23 C 0.425985440 0.367077970 0.433675680 C24 C 0.413703300 0.425668710 0.416510210 C25 C 0.402023920 0.245163260 0.442912230 C26 C 0.353258430 0.003640940 0.460537980 C27 C -0.015947200 0.860863990 0.530968110 C28 C 0.881265120 0.661711020 0.201219510 C29 C 0.388137010 0.057054350 0.469534740 N1 N 0.020155770 0.704053800 0.492374910 N2 N 0.734394260 0.545482320 0.229878000 N3 N 0.341834250 0.064140060 0.443473080 H1 H 0.339459540 0.393791680 0.382591660 H2 H -0.005230330 0.658899310 0.486091260 H3 H 0.526942720 0.444437050 0.300052270 H4 H 0.707156910 0.500742510 0.224274300 H5 H 0.661199960 0.665554330 0.327919660 H6 H 0.158380080 0.526284090 0.435503640 H7 H 0.464220130 0.604914510 0.411143290 H8 H 0.324381590 0.196057460 0.410268560 H9 H 0.284225620 0.749246930 0.466465100 H10 H 0.454027910 0.411528030 0.440643240 H11 H 0.315612650 0.020632740 0.437318260 H12 H 0.396327360 0.006762120 0.483031190 H13 H 0.964993830 0.704046100 0.173614120 H14 H -0.069629270 0.933679810 0.553867090 H15 H 0.887485340 0.590817010 0.164310160 H16 H -0.122347330 0.814959920 0.535450720 H17 H 0.332443690 -0.089781870 0.466316450 O1 O 0.117781420 0.890502080 0.519289360 O2 O 0.447480690 0.234625090 0.469169070 O3 O 0.849870080 0.727977710 0.250231030 #END data_TH1_02758 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 9.4288 _cell_length_b 19.8059 _cell_length_c 19.4842 _cell_angle_alpha 90.0 _cell_angle_beta 55.7515 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.960045880 0.485062670 0.227268500 C2 C 0.954410490 0.192437950 0.239261040 C3 C 1.494692860 0.522065980 0.124846570 C4 C 0.880266840 0.371025860 0.192314210 C5 C 0.881312880 0.299969150 0.196447380 C6 C 1.692178670 0.606153730 -0.012129960 C7 C 1.221753120 0.469782890 0.224135440 C8 C 1.678198750 0.532554200 0.092833940 C9 C 0.952589230 0.267337410 0.234525570 C10 C 1.421315880 0.553707650 0.087191970 C11 C 0.811289700 0.192185350 0.166062430 C12 C 1.023019850 0.306633400 0.268513640 C13 C 0.871267940 0.504671330 0.318444920 C14 C 1.247154450 0.543409230 0.118077840 C15 C 1.092587650 0.425979850 0.297979080 C16 C 1.022117750 0.375989850 0.264533850 C17 C 0.667885090 0.561309850 0.446336350 C18 C 0.950125500 0.408126820 0.226125940 C19 C 0.735261110 0.548573260 0.362086360 C20 C 1.149651990 0.501865140 0.185747970 C21 C 0.668367870 0.542730590 0.574189240 C22 C 1.391757820 0.479895340 0.193907800 C23 C 0.877283640 0.485077490 0.439140190 C24 C 0.943214580 0.472588730 0.356905770 C25 C 0.738340360 0.529691750 0.485379990 C26 C 0.463054190 0.618566880 0.573771190 C27 C 1.770593660 0.577275230 0.021164120 C28 C 0.877743870 0.157682060 0.201773880 C29 C 0.524796730 0.589849770 0.615008540 N1 N 1.522936800 0.595178220 0.019235970 N2 N 0.812132330 0.261164480 0.163036800 N3 N 0.531166390 0.605195950 0.491995750 H1 H 0.904491950 0.509829690 0.197623450 H2 H 1.470166880 0.617768530 -0.007609410 H3 H 0.824948710 0.395715890 0.162788850 H4 H 0.761209090 0.284619520 0.135816090 H5 H 1.076914160 0.279989120 0.297389440 H6 H 1.191763610 0.568068370 0.088569000 H7 H 1.148069840 0.401249820 0.327573260 H8 H 0.679962430 0.573238220 0.332537510 H9 H 1.452074290 0.456281550 0.221491600 H10 H 0.928635430 0.461550290 0.470995090 H11 H 0.480954800 0.627764450 0.463933140 H12 H 0.468137170 0.601457870 0.679717670 H13 H 0.875154970 0.103088470 0.203178950 H14 H 1.904723530 0.586949270 -0.005077500 H15 H 0.753796880 0.167244640 0.137914950 H16 H 1.758709750 0.639508540 -0.065359240 H17 H 0.356505780 0.653679510 0.603051510 O1 O 1.744557570 0.505406190 0.124788850 O2 O 0.728049230 0.515675810 0.609341760 O3 O 1.016000780 0.163042000 0.272176510 #END data_TH1_02759 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 -x,-y,-z 4 +x,-y,1/2+z _cell_length_a 28.884 _cell_length_b 14.5885 _cell_length_c 10.4105 _cell_angle_alpha 90.0 _cell_angle_beta 98.2174 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.754414450 0.175856480 0.311836290 C2 C 0.599438240 -0.080465700 0.264928130 C3 C 0.754281060 0.242574020 -0.091906950 C4 C 0.676023240 0.124463700 0.382563100 C5 C 0.638946470 0.060724890 0.368409240 C6 C 0.754486350 0.423891780 -0.176303300 C7 C 0.754223870 0.134231890 0.083514350 C8 C 0.754237510 0.260524910 -0.232531270 C9 C 0.638348920 -0.012819160 0.280678280 C10 C 0.754427180 0.315127300 -0.002731910 C11 C 0.566065090 0.008880870 0.429136290 C12 C 0.675326250 -0.021961380 0.207038380 C13 C 0.796966540 0.113292030 0.342590060 C14 C 0.754474430 0.297306140 0.130404930 C15 C 0.754135830 0.040532510 0.148996670 C16 C 0.711541010 0.040184090 0.220720530 C17 C 0.869708860 0.059560020 0.458833920 C18 C 0.711716840 0.113725670 0.309176700 C19 C 0.832798100 0.123668740 0.444000300 C20 C 0.754373850 0.207720750 0.172045670 C21 C 0.908740000 -0.082015930 0.386113230 C22 C 0.754180000 0.151755590 -0.046392790 C23 C 0.832891810 -0.022757590 0.268785880 C24 C 0.796839070 0.039749420 0.254153220 C25 C 0.870005140 -0.013985650 0.371449870 C26 C 0.942560940 0.006972620 0.576681100 C27 C 0.754349230 0.357335160 -0.267065350 C28 C 0.563366620 -0.063311950 0.346595530 C29 C 0.944969530 -0.065241040 0.496134090 N1 N 0.754524790 0.404430570 -0.047811430 N2 N 0.602503280 0.069557520 0.440724190 N3 N 0.906281900 0.068022360 0.559765210 H1 H 0.754530020 0.232586050 0.380093720 H2 H 0.754630000 0.456238850 0.016167010 H3 H 0.676151280 0.180982130 0.450538500 H4 H 0.603001110 0.122234940 0.503433890 H5 H 0.673833380 -0.079303830 0.140351740 H6 H 0.754589400 0.353791260 0.198429830 H7 H 0.754018320 -0.016107210 0.080834980 H8 H 0.832904170 0.180186930 0.511967650 H9 H 0.754070310 0.097442220 -0.117495340 H10 H 0.834150870 -0.080112930 0.203175830 H11 H 0.905998700 0.120699550 0.622175750 H12 H 0.974138430 -0.112352010 0.512081580 H13 H 0.534078750 -0.110125380 0.339633550 H14 H 0.754318610 0.374938760 -0.367997440 H15 H 0.539612710 0.022720620 0.490572390 H16 H 0.754571210 0.496165490 -0.200111320 H17 H 0.969137170 0.020540310 0.658903170 O1 O 0.754098210 0.198207420 -0.311810680 O2 O 0.909642110 -0.146591150 0.310920660 O3 O 0.598273590 -0.145031660 0.188927290 #END data_TH1_02760 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,+y,1/2-z 4 1/2-x,1/2-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,-y,1/2+z 8 1/2+x,1/2+y,1/2-z _cell_length_a 25.6584 _cell_length_b 11.3048 _cell_length_c 22.3551 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.142613120 0.200644590 0.192542330 C2 C -0.042142840 0.068862430 0.058780830 C3 C 0.074613680 0.445482980 0.318301710 C4 C 0.083023750 0.036533900 0.149451910 C5 C 0.037773880 0.008025040 0.116695560 C6 C 0.092652280 0.425543580 0.440849140 C7 C 0.088863110 0.372814740 0.218022450 C8 C 0.049918960 0.533025170 0.359063010 C9 C 0.005668910 0.097851450 0.093397700 C10 C 0.106449550 0.354305910 0.340727410 C11 C -0.019410380 -0.139406780 0.075385040 C12 C 0.019334150 0.216823770 0.103239840 C13 C 0.171445790 0.281532680 0.148937850 C14 C 0.129676080 0.271788520 0.301661180 C15 C 0.083925650 0.368331710 0.149960190 C16 C 0.063482130 0.244814130 0.135201400 C17 C 0.243652280 0.353919760 0.091226510 C18 C 0.095387890 0.153754130 0.158350430 C19 C 0.222893230 0.271525490 0.132145740 C20 C 0.120752730 0.281680810 0.241125480 C21 C 0.233804800 0.532487210 0.024653170 C22 C 0.066227670 0.453276680 0.256218500 C23 C 0.159909670 0.452999060 0.085847890 C24 C 0.139583090 0.372665200 0.125782950 C25 C 0.212344660 0.445087000 0.067832390 C26 C 0.316487850 0.424924660 0.033824000 C27 C 0.061655390 0.515249100 0.422215760 C28 C -0.051931360 -0.057377290 0.051788620 C29 C 0.288522670 0.514612180 0.009668370 N1 N 0.114629330 0.346859130 0.401845170 N2 N 0.024219820 -0.108975840 0.106950000 N3 N 0.295241480 0.346361980 0.073420200 H1 H 0.167213270 0.130350600 0.210394890 H2 H 0.137423280 0.281549650 0.417793560 H3 H 0.107537240 -0.033456780 0.167243770 H4 H 0.047246700 -0.173105130 0.123663990 H5 H -0.006191820 0.283888060 0.084726030 H6 H 0.154182460 0.201755510 0.319423480 H7 H 0.059360260 0.438518980 0.132138640 H8 H 0.247387170 0.201501630 0.149939710 H9 H 0.041526710 0.524476370 0.240371290 H10 H 0.136838730 0.524189050 0.067031280 H11 H 0.317572140 0.281059110 0.090216500 H12 H 0.306452140 0.575343860 -0.021540190 H13 H -0.086155200 -0.084266700 0.027033970 H14 H 0.044835540 0.576066010 0.454186290 H15 H -0.026038040 -0.233569040 0.070647560 H16 H 0.101809610 0.410938210 0.487568690 H17 H 0.357171020 0.410245530 0.023229840 O1 O 0.022026710 0.613134220 0.340382600 O2 O 0.207145220 0.612627110 0.003766090 O3 O -0.070646210 0.145903820 0.038120840 #END data_TH1_02761 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 3/4-y,1/4+x,1/4+z 3 -x,1/2-y,+z 4 1/4+y,1/4-x,1/4+z 5 1/2+x,1/2+y,1/2+z 6 1/4-y,3/4+x,3/4+z 7 1/2-x,-y,1/2+z 8 3/4+y,3/4-x,3/4+z 9 -x,-y,-z 10 1/4+y,3/4-x,3/4-z 11 +x,1/2+y,-z 12 3/4-y,3/4+x,3/4-z 13 1/2-x,1/2-y,1/2-z 14 3/4+y,1/4-x,1/4-z 15 1/2+x,+y,1/2-z 16 1/4-y,1/4+x,1/4-z _cell_length_a 26.875 _cell_length_b 26.875 _cell_length_c 20.8038 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.171851670 0.047714990 0.680278910 C2 C 0.185802480 -0.167121790 0.661231170 C3 C 0.018476520 0.068134810 0.625108750 C4 C 0.196234930 -0.036529480 0.731875310 C5 C 0.199032210 -0.088681390 0.725424650 C6 C -0.046629840 0.124724000 0.699509370 C7 C 0.100783080 0.034452330 0.608340500 C8 C -0.033899050 0.073603320 0.603170260 C9 C 0.183028760 -0.112154660 0.668588290 C10 C 0.035117660 0.090907200 0.682114820 C11 C 0.220758840 -0.168272920 0.770187730 C12 C 0.164140830 -0.082835690 0.618133640 C13 C 0.200499350 0.065316620 0.621071740 C14 C 0.084868560 0.085477880 0.702455380 C15 C 0.142022910 0.005237480 0.574731680 C16 C 0.161381080 -0.031931060 0.624345300 C17 C 0.261059850 0.112016590 0.561372700 C18 C 0.177581240 -0.008825490 0.681676750 C19 C 0.238377450 0.099819200 0.620421250 C20 C 0.117016340 0.057519030 0.665682050 C21 C 0.268933520 0.101886690 0.441346860 C22 C 0.052212700 0.039793880 0.588561000 C23 C 0.206495500 0.054201500 0.506118970 C24 C 0.184312470 0.042252850 0.563705610 C25 C 0.245294920 0.089321620 0.503901650 C26 C 0.321965260 0.159169560 0.502531160 C27 C -0.065005850 0.103825810 0.645229420 C28 C 0.206013500 -0.193152370 0.716869330 C29 C 0.308589100 0.138733340 0.445582960 N1 N 0.001831350 0.118773570 0.717982180 N2 N 0.217591700 -0.117632280 0.775001170 N3 N 0.299247680 0.146568640 0.559041210 H1 H 0.184353670 0.065521030 0.724525090 H2 H 0.013818940 0.135035620 0.758754770 H3 H 0.208682380 -0.018778490 0.775940350 H4 H 0.229018780 -0.100758350 0.815627140 H5 H 0.152123850 -0.102031360 0.575016070 H6 H 0.097338050 0.103207160 0.746524650 H7 H 0.129536160 -0.012542240 0.530554530 H8 H 0.250819260 0.117550970 0.664501850 H9 H 0.038246220 0.022743660 0.544921930 H10 H 0.195217420 0.037399540 0.461045140 H11 H 0.310468050 0.162762030 0.600221810 H12 H 0.327279070 0.149480720 0.401684520 H13 H 0.208989050 -0.233245080 0.714529140 H14 H -0.103530630 0.109220940 0.631911070 H15 H 0.235868170 -0.186968520 0.811980670 H16 H -0.069167300 0.147289070 0.731345440 H17 H 0.351331560 0.186592480 0.506624600 O1 O -0.049126500 0.054030050 0.553621640 O2 O 0.255708320 0.082519940 0.390715320 O3 O 0.172022530 -0.188286400 0.612068690 #END data_TH1_02762 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,1/2+z 3 1/2-x,+y,1/2+z 4 1/2+x,-y,+z _cell_length_a 31.2973 _cell_length_b 9.0362 _cell_length_c 11.1003 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.384107350 0.553167210 0.488173770 C2 C 0.334717840 1.132936910 0.312609510 C3 C 0.318108370 0.551652490 0.829346530 C4 C 0.352766360 0.715411560 0.317336680 C5 C 0.341144630 0.858164620 0.277880040 C6 C 0.265637100 0.316704240 0.897125240 C7 C 0.365117730 0.663560430 0.682782300 C8 C 0.296349350 0.558522470 0.948303940 C9 C 0.346851160 0.981862280 0.353239170 C10 C 0.312512070 0.429626350 0.752139130 C11 C 0.312321070 1.015836360 0.123415350 C12 C 0.364348810 0.961217100 0.468804350 C13 C 0.430743810 0.576035610 0.524272920 C14 C 0.333308180 0.424270430 0.639543260 C15 C 0.394976910 0.779982530 0.629208530 C16 C 0.375708390 0.821971370 0.507467410 C17 C 0.506074140 0.526158470 0.530676350 C18 C 0.369812730 0.698684640 0.430890090 C19 C 0.464817230 0.489857860 0.489077030 C20 C 0.359226510 0.540365490 0.606105480 C21 C 0.555776190 0.687921270 0.651457200 C22 C 0.344796290 0.668594610 0.792646830 C23 C 0.476964240 0.734521870 0.641410440 C24 C 0.436674250 0.699253780 0.600902880 C25 C 0.512418440 0.648566850 0.607017440 C26 C 0.581412140 0.474165820 0.535848350 C27 C 0.269649950 0.430683490 0.975554690 C28 C 0.316966170 1.139313960 0.191334620 C29 C 0.589705270 0.590290480 0.609368540 N1 N 0.286227660 0.314711370 0.788499810 N2 N 0.323908290 0.878819480 0.164210140 N3 N 0.541024660 0.441763560 0.496990490 H1 H 0.379548980 0.458086530 0.429054430 H2 H 0.282269650 0.227506350 0.733113690 H3 H 0.348230040 0.620673640 0.258479540 H4 H 0.319851100 0.790153180 0.110442230 H5 H 0.368330220 1.058667690 0.524636760 H6 H 0.328777090 0.329585590 0.580626210 H7 H 0.399525100 0.874918310 0.688241690 H8 H 0.460265350 0.395151900 0.430195350 H9 H 0.348442630 0.760930930 0.854135110 H10 H 0.482912040 0.828012180 0.700259000 H11 H 0.536411090 0.354225200 0.442361230 H12 H 0.622012630 0.613045870 0.638571960 H13 H 0.307492580 1.246170450 0.156502180 H14 H 0.252938070 0.429006370 1.060827240 H15 H 0.299204070 1.018396930 0.033137860 H16 H 0.245952140 0.220815780 0.915795350 H17 H 0.606197380 0.400436840 0.503657300 O1 O 0.300811570 0.663961820 1.016879780 O2 O 0.561964800 0.794180110 0.718101590 O3 O 0.339429770 1.242170540 0.376988460 #END data_TH1_02763 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 8.5311 _cell_length_b 22.4192 _cell_length_c 23.3637 _cell_angle_alpha 90.0 _cell_angle_beta 136.6951 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.683181330 0.251444790 0.880567350 C2 C 1.376155730 0.124299580 0.935820860 C3 C 0.509146310 0.388190040 0.711956530 C4 C 0.841037100 0.151604820 0.883182360 C5 C 1.012772630 0.122288500 0.897178540 C6 C 0.056535140 0.410755880 0.561408530 C7 C 0.782107900 0.331625010 0.839879850 C8 C 0.461673830 0.436018860 0.656878440 C9 C 1.194066560 0.154728420 0.920883400 C10 C 0.330510010 0.354843230 0.689060590 C11 C 1.169534410 0.031353460 0.900887340 C12 C 1.201793240 0.216973060 0.930460670 C13 C 0.823818670 0.285148710 0.962532290 C14 C 0.377506520 0.309597820 0.741780120 C15 C 1.016440820 0.312432610 0.924325730 C16 C 1.034324680 0.245661200 0.916823530 C17 C 0.933202340 0.318799770 1.085252000 C18 C 0.853205660 0.212554940 0.893048260 C19 C 0.786987770 0.285108760 1.010959190 C20 C 0.601130930 0.298469290 0.816145860 C21 C 1.269475990 0.387697840 1.187892310 C22 C 0.735915340 0.375770010 0.788347750 C23 C 1.147464500 0.351150060 1.058880180 C24 C 1.004922960 0.318296040 0.986347600 C25 C 1.114180820 0.352001910 1.109682350 C26 C 1.039732580 0.351962960 1.207744550 C27 C 0.220226020 0.444435490 0.579692300 C28 C 1.348341640 0.059878460 0.923779520 C29 C 1.216766380 0.384839390 1.234793360 N1 N 0.107518290 0.367166390 0.613844120 N2 N 1.005593690 0.061039790 0.887782840 N3 N 0.900850680 0.319728210 1.135367830 H1 H 0.543474890 0.225879140 0.862220270 H2 H -0.020035120 0.343251290 0.597586680 H3 H 0.701845390 0.126156690 0.864904020 H4 H 0.875710070 0.037917580 0.870812830 H5 H 1.343558550 0.240660450 0.948753140 H6 H 0.238403360 0.284120970 0.723530720 H7 H 1.155926500 0.337959930 0.942638520 H8 H 0.647804500 0.259641740 0.992663350 H9 H 0.869554300 0.402233370 0.804168850 H10 H 1.288278380 0.377181510 1.079414280 H11 H 0.771246870 0.295938680 1.117766270 H12 H 1.323569260 0.409872800 1.292335600 H13 H 1.475295070 0.035132570 0.933676310 H14 H 0.174418420 0.478588710 0.536905050 H15 H 1.146035120 -0.016469530 0.891656890 H16 H -0.123678230 0.416359560 0.504384940 H17 H 0.997959250 0.349295660 1.241737940 O1 O 0.615058660 0.465574380 0.675720010 O2 O 1.428176950 0.416954450 1.210252660 O3 O 1.535572260 0.151795670 0.956498060 #END data_TH1_02764 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,1/2+y,1/2-z 4 1/2-x,-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,1/2-y,1/2+z 8 1/2+x,+y,1/2-z _cell_length_a 30.424 _cell_length_b 10.5847 _cell_length_c 26.9239 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.393550790 0.257619580 0.094090910 C2 C 0.533713730 0.431470420 0.223092690 C3 C 0.469981860 0.135057760 -0.031967010 C4 C 0.431212410 0.254544780 0.180350280 C5 C 0.465774610 0.298945170 0.210559740 C6 C 0.458414910 -0.103686460 -0.073667750 C7 C 0.449835150 0.289351560 0.030084960 C8 C 0.497467100 0.099111340 -0.075396230 C9 C 0.497124580 0.383994390 0.191587180 C10 C 0.438738430 0.050972510 -0.012126320 C11 C 0.502541740 0.300800480 0.289628540 C12 C 0.493534360 0.424269710 0.141941580 C13 C 0.372974690 0.381002790 0.076037850 C14 C 0.412848480 0.086063730 0.029060750 C15 C 0.451074680 0.414769670 0.058126660 C16 C 0.459824790 0.381030480 0.112402150 C17 C 0.315319370 0.529980390 0.059294580 C18 C 0.428558030 0.295647350 0.131916470 C19 C 0.328996010 0.411509980 0.077585780 C20 C 0.418575470 0.204017810 0.049646380 C21 C 0.332052940 0.741122280 0.020339240 C22 C 0.475073700 0.254941840 -0.010116910 C23 C 0.390801890 0.582023110 0.038658690 C24 C 0.404209960 0.466435370 0.056492020 C25 C 0.346086810 0.615920510 0.039734860 C26 C 0.257067630 0.677752640 0.042839750 C27 C 0.489014210 -0.027383490 -0.094531060 C28 C 0.533741920 0.382594310 0.273700630 C29 C 0.284938860 0.764652570 0.023561490 N1 N 0.433802730 -0.066943290 -0.033707120 N2 N 0.469398530 0.259453740 0.259426580 N3 N 0.271336530 0.563594140 0.060300720 H1 H 0.369438250 0.191738360 0.109166440 H2 H 0.411427100 -0.126957520 -0.019450530 H3 H 0.407188340 0.188918560 0.195351420 H4 H 0.446931800 0.198590410 0.272923630 H5 H 0.518190140 0.489757530 0.128452940 H6 H 0.388826570 0.020472020 0.044089720 H7 H 0.475152910 0.480543340 0.043072970 H8 H 0.304986210 0.345862250 0.092601530 H9 H 0.499402240 0.317485300 -0.026262420 H10 H 0.413663670 0.650264660 0.023365520 H11 H 0.249378190 0.501954840 0.074312170 H12 H 0.272635820 0.854138870 0.010041880 H13 H 0.559552500 0.413551300 0.298498410 H14 H 0.507968250 -0.059199060 -0.126130320 H15 H 0.502021570 0.263494830 0.327086810 H16 H 0.451676950 -0.197937030 -0.087366900 H17 H 0.221972510 0.693544470 0.045540040 O1 O 0.524891050 0.171071970 -0.093225990 O2 O 0.358371500 0.817337490 0.003125410 O3 O 0.561379640 0.505618040 0.207234220 #END data_TH1_02765 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 17.739 _cell_length_b 12.0634 _cell_length_c 28.688 _cell_angle_alpha 90.0 _cell_angle_beta 98.5529 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.086904330 0.999192850 0.853719100 C2 C 0.106563710 0.720839620 1.019912130 C3 C 0.292071180 0.897646030 0.801525770 C4 C 0.023518510 0.857809230 0.903688340 C5 C 0.030494200 0.791230320 0.944500370 C6 C 0.289931470 0.833642330 0.707973050 C7 C 0.224274630 0.962038280 0.863386840 C8 C 0.364958380 0.863650590 0.785954470 C9 C 0.098543850 0.790702910 0.976751750 C10 C 0.223270660 0.897754650 0.769954560 C11 C -0.024560280 0.659788490 0.992721790 C12 C 0.159716100 0.857646270 0.967726060 C13 C 0.107478870 1.113717740 0.874534980 C14 C 0.154490030 0.930166630 0.785102690 C15 C 0.213298060 0.999702650 0.912773110 C16 C 0.153011530 0.922676430 0.927911040 C17 C 0.093094180 1.308982050 0.886906160 C18 C 0.084356380 0.922444080 0.895809790 C19 C 0.066045940 1.209560200 0.864562080 C20 C 0.155579570 0.961779360 0.831322170 C21 C 0.190474950 1.414800730 0.942709660 C22 C 0.291351460 0.930382510 0.848539010 C23 C 0.202457030 1.211170680 0.928401140 C24 C 0.176147140 1.114058860 0.906624580 C25 C 0.161387380 1.310458680 0.918932860 C26 C 0.077567730 1.504521140 0.898759570 C27 C 0.357996500 0.831672280 0.736507230 C28 C 0.039233110 0.655451890 1.025123710 C29 C 0.142749340 1.511640220 0.929884060 N1 N 0.224157030 0.865492920 0.723710580 N2 N -0.029602120 0.725245500 0.953470790 N3 N 0.052803150 1.406822090 0.877654080 H1 H 0.033921750 0.998975000 0.828962900 H2 H 0.174862480 0.865634960 0.701180620 H3 H -0.029245140 0.857614250 0.879019440 H4 H -0.078238560 0.725747180 0.930344990 H5 H 0.211325360 0.855373330 0.993232780 H6 H 0.101701640 0.929962340 0.760456120 H7 H 0.266202520 0.999912970 0.937490090 H8 H 0.013276120 1.209316120 0.839898870 H9 H 0.345258310 0.929396300 0.871965420 H10 H 0.254813510 1.215071510 0.953220460 H11 H 0.003952140 1.405573960 0.854725610 H12 H 0.160830530 1.590169600 0.945991520 H13 H 0.041457500 0.602823020 1.055819580 H14 H 0.409038230 0.806053260 0.723002330 H15 H -0.075131030 0.611833700 0.995995730 H16 H 0.283643720 0.810182710 0.671152190 H17 H 0.041379840 1.575546910 0.888800970 O1 O 0.425530410 0.862968800 0.812946930 O2 O 0.249903050 1.417803430 0.970729520 O3 O 0.165430570 0.719205830 1.048448460 #END data_TH1_02766 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 1/2-x,1/2+y,-z 4 -x,-y,+z _cell_length_a 14.2535 _cell_length_b 22.8944 _cell_length_c 10.7181 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.148584800 0.546060660 0.556974870 C2 C 0.388452270 0.735642370 0.392550780 C3 C 0.056289520 0.615625750 0.910307320 C4 C 0.195996070 0.619874250 0.385061720 C5 C 0.255663250 0.665914620 0.348478010 C6 C -0.133269000 0.619504730 0.973736200 C7 C 0.177116460 0.590460810 0.761727280 C8 C 0.029522490 0.640181220 1.033717710 C9 C 0.325119720 0.687114430 0.430101220 C10 C -0.012124350 0.594705290 0.826819980 C11 C 0.303572670 0.735709320 0.193365930 C12 C 0.334288800 0.661713460 0.549036230 C13 C 0.219067780 0.499021630 0.594830620 C14 C 0.014058670 0.571502260 0.710042280 C15 C 0.276398030 0.584451860 0.709593970 C16 C 0.276113620 0.616776420 0.584903000 C17 C 0.289255010 0.403694700 0.599693910 C18 C 0.206654250 0.595893840 0.502031810 C19 C 0.218821480 0.441727210 0.555728340 C20 C 0.107712250 0.569595350 0.678755800 C21 C 0.433464690 0.384178720 0.729280280 C22 C 0.151431670 0.613090220 0.875666650 C23 C 0.357226560 0.482667690 0.720563050 C24 C 0.288535010 0.519849250 0.677754150 C25 C 0.358838450 0.423879270 0.682292950 C26 C 0.358387370 0.307887470 0.603220220 C27 C -0.071051320 0.640331680 1.058257270 C28 C 0.371722680 0.758117200 0.267286380 C29 C 0.427275330 0.324493150 0.682706710 N1 N -0.105699040 0.597259580 0.861167930 N2 N 0.246791480 0.691007320 0.231503900 N3 N 0.291014150 0.345816850 0.562203690 H1 H 0.095003240 0.529969170 0.492999480 H2 H -0.154533180 0.582265100 0.801286390 H3 H 0.142613780 0.603834000 0.321367730 H4 H 0.197042180 0.675771740 0.173254530 H5 H 0.388428020 0.679023980 0.609681720 H6 H -0.039288300 0.555468970 0.646287820 H7 H 0.329893730 0.600522390 0.773475930 H8 H 0.165436360 0.425711850 0.492009960 H9 H 0.202383610 0.629543580 0.942016570 H10 H 0.411765270 0.496851410 0.784205870 H11 H 0.241155840 0.331467740 0.503098210 H12 H 0.479577860 0.293446860 0.713477780 H13 H 0.415513040 0.793496940 0.234421960 H14 H -0.095064940 0.657661850 1.146531560 H15 H 0.290115450 0.751830460 0.100053790 H16 H -0.208232980 0.619255880 0.990309410 H17 H 0.352654310 0.263750180 0.567631280 O1 O 0.088120650 0.658654230 1.107786580 O2 O 0.494728550 0.400938120 0.801367480 O3 O 0.449416570 0.754750060 0.462386670 #END data_TH1_02767 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 30.6764 _cell_length_b 27.0294 _cell_length_c 11.3934 _cell_angle_alpha 90.0 _cell_angle_beta 133.5537 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.374484080 0.859819890 0.069177190 C2 C 0.364035040 0.767425770 -0.409165900 C3 C 0.197584510 0.822929160 -0.130384500 C4 C 0.422178870 0.801463090 0.003243220 C5 C 0.418036340 0.779716440 -0.116641460 C6 C 0.181201120 0.779378900 0.058681480 C7 C 0.264681990 0.855945330 -0.153098260 C8 C 0.135316760 0.811221770 -0.207175950 C9 C 0.368886670 0.790135130 -0.281664040 C10 C 0.247398570 0.812381610 0.034049260 C11 C 0.459570980 0.726057800 -0.187170440 C12 C 0.323795310 0.822620250 -0.325640260 C13 C 0.369141360 0.914820180 0.030217580 C14 C 0.306247280 0.823649240 0.105617200 C15 C 0.283173330 0.879680570 -0.235006060 C16 C 0.327762360 0.843877430 -0.208799350 C17 C 0.395778910 1.000908410 0.082914870 C18 C 0.377360540 0.833104870 -0.043505080 C19 C 0.407059370 0.951737060 0.138815840 C20 C 0.314315250 0.845164120 0.012162390 C21 C 0.334196650 1.063896610 -0.141686890 C22 C 0.207276900 0.844924060 -0.222742930 C23 C 0.308600100 0.973651560 -0.189379780 C24 C 0.319538600 0.925639260 -0.135035680 C25 C 0.346541850 1.012183060 -0.081333160 C26 C 0.423262840 1.086941690 0.138411370 C27 C 0.131396880 0.788555000 -0.098628860 C28 C 0.413547410 0.734507420 -0.347821890 C29 C 0.376743880 1.100285080 -0.017822210 N1 N 0.237719460 0.790733990 0.124631450 N2 N 0.462334650 0.747724300 -0.073733680 N3 N 0.433036650 1.038904940 0.188965970 H1 H 0.412759840 0.851492500 0.196688950 H2 H 0.273428120 0.783219770 0.242266810 H3 H 0.460295790 0.793177220 0.130267790 H4 H 0.497460510 0.740319860 0.044414810 H5 H 0.286543850 0.829878050 -0.453673840 H6 H 0.344386390 0.815361050 0.232623930 H7 H 0.244953120 0.887992090 -0.362326020 H8 H 0.445178600 0.943430220 0.265821330 H9 H 0.167992890 0.852578640 -0.348975230 H10 H 0.271082520 0.983546840 -0.315033480 H11 H 0.468240490 1.030753150 0.306438300 H12 H 0.370205600 1.138612260 -0.054054740 H13 H 0.412646270 0.716801500 -0.434604900 H14 H 0.087287020 0.779135970 -0.147241380 H15 H 0.496744930 0.701732070 -0.139331580 H16 H 0.179179400 0.762567850 0.141142610 H17 H 0.455324600 1.113446620 0.232106520 O1 O 0.091302740 0.820119450 -0.350357710 O2 O 0.291491350 1.074481800 -0.284416750 O3 O 0.321529680 0.776030250 -0.553683470 #END data_TH1_02768 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,-z _cell_length_a 19.1568 _cell_length_b 11.6794 _cell_length_c 15.3225 _cell_angle_alpha 90.0 _cell_angle_beta 101.1761 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.300150010 0.979853470 0.328026450 C2 C 0.532159670 1.303335860 0.345735890 C3 C 0.198291090 1.021193250 0.053021230 C4 C 0.435027130 1.023543480 0.370404000 C5 C 0.489988860 1.104640920 0.373599320 C6 C 0.165328470 0.833215660 -0.059519820 C7 C 0.248087450 1.096452950 0.198609300 C8 C 0.163167130 1.041802170 -0.041021900 C9 C 0.474644770 1.217074470 0.342695490 C10 C 0.214709390 0.909520070 0.085047580 C11 C 0.614446230 1.151524250 0.411185130 C12 C 0.403552530 1.247623130 0.308458560 C13 C 0.249764610 1.041899450 0.378139840 C14 C 0.248010320 0.890978460 0.174356880 C15 C 0.270378290 1.187109150 0.270475440 C16 C 0.349841700 1.168584370 0.305284850 C17 C 0.175410100 1.066571610 0.486182620 C18 C 0.365976120 1.055961770 0.336542450 C19 C 0.221310630 0.997682830 0.446894710 C20 C 0.264281280 0.983871410 0.229925120 C21 C 0.110510380 1.252301290 0.496623340 C22 C 0.215581970 1.114386230 0.111422640 C23 C 0.188758080 1.221628700 0.385334420 C24 C 0.233564430 1.154514860 0.346906330 C25 C 0.158846510 1.178855300 0.455711840 C26 C 0.101205360 1.089417890 0.594879660 C27 C 0.148107690 0.938314760 -0.094513060 C28 C 0.603328120 1.260946720 0.382583200 C29 C 0.083123090 1.197994240 0.568763030 N1 N 0.197631120 0.817978220 0.027416620 N2 N 0.560003100 1.074819530 0.407236470 N3 N 0.145888770 1.024705200 0.555446170 H1 H 0.312630780 0.892971340 0.352147860 H2 H 0.209426450 0.738146210 0.050474590 H3 H 0.447435890 0.936992310 0.394421210 H4 H 0.570860560 0.994321260 0.429307670 H5 H 0.393501130 1.334834830 0.285191830 H6 H 0.260452330 0.804452450 0.198412930 H7 H 0.257917410 1.273857450 0.246383990 H8 H 0.233749510 0.911135540 0.470901670 H9 H 0.202241700 1.199273330 0.084724160 H10 H 0.174954720 1.308385770 0.363408860 H11 H 0.157812860 0.944338610 0.577142040 H12 H 0.047630280 1.247009700 0.601288840 H13 H 0.647523570 1.319603910 0.386586630 H14 H 0.122577310 0.947562810 -0.163565700 H15 H 0.666924560 1.118499840 0.438760730 H16 H 0.154560420 0.755371950 -0.098216670 H17 H 0.081396170 1.047648420 0.648332210 O1 O 0.148436560 1.138517400 -0.070215930 O2 O 0.095401320 1.350399940 0.470984340 O3 O 0.519868530 1.401776350 0.319089950 #END data_TH1_02769 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 19.6033 _cell_length_b 13.2772 _cell_length_c 16.8988 _cell_angle_alpha 90.0 _cell_angle_beta 137.1123 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.590302960 0.739197750 0.880345560 C2 C 0.986551760 0.771425090 1.078305740 C3 C 0.646804780 0.509629530 1.103417420 C4 C 0.739794040 0.850796640 0.964141650 C5 C 0.836169060 0.855554890 1.012014010 C6 C 0.590825230 0.535470810 1.213458360 C7 C 0.654404640 0.574375380 0.976439100 C8 C 0.668606980 0.427326820 1.179092520 C9 C 0.884921410 0.767341190 1.027915240 C10 C 0.598979500 0.598844050 1.087226910 C11 C 0.977823590 0.954282050 1.090829510 C12 C 0.836133860 0.674057290 0.995350900 C13 C 0.531332050 0.682973930 0.766558810 C14 C 0.578659600 0.676392070 1.015255490 C15 C 0.678798390 0.575043530 0.908849520 C16 C 0.742073700 0.669268700 0.948618760 C17 C 0.395994840 0.651305090 0.561206210 C18 C 0.693944340 0.758425450 0.933104290 C19 C 0.440749880 0.712035250 0.657869160 C20 C 0.606328270 0.663586360 0.960913270 C21 C 0.396564090 0.497654420 0.474078420 C22 C 0.674173260 0.498765730 1.046712080 C23 C 0.535580270 0.534597560 0.687534560 C24 C 0.579369430 0.593774310 0.781978330 C25 C 0.443041740 0.562299380 0.575364010 C26 C 0.259666150 0.621047960 0.355312990 C27 C 0.636547190 0.447881660 1.232695580 C28 C 1.028805960 0.872382760 1.108406130 C29 C 0.300906460 0.534625770 0.362918200 N1 N 0.572137700 0.609320110 1.143148080 N2 N 0.884377120 0.947245000 1.044167980 N3 N 0.304925710 0.678370190 0.450715710 H1 H 0.553208210 0.808010190 0.868401930 H2 H 0.537923460 0.673218060 1.131438190 H3 H 0.702819550 0.919320380 0.952233470 H4 H 0.849356200 1.010267570 1.032718820 H5 H 0.875670790 0.607544730 1.008716960 H6 H 0.541712190 0.744947660 1.003333410 H7 H 0.715840820 0.506334580 0.920784020 H8 H 0.403817330 0.780578640 0.646003490 H9 H 0.710870420 0.429189310 1.060957710 H10 H 0.569867930 0.465648560 0.695525790 H11 H 0.271394830 0.742086640 0.440787320 H12 H 0.263239510 0.490918660 0.285818250 H13 H 1.102643670 0.880415370 1.145507360 H14 H 0.650294890 0.390898040 1.288809330 H15 H 1.007984110 1.029868620 1.112627300 H16 H 0.566482060 0.552081530 1.252508290 H17 H 0.188676140 0.649700760 0.273511370 O1 O 0.710263030 0.348990080 1.194335980 O2 O 0.436382970 0.419760990 0.484629920 O3 O 1.030313110 0.695361500 1.092893540 #END data_TH1_02770 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,+y,1/2-z 4 1/2-x,1/2-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,-y,1/2+z 8 1/2+x,1/2+y,1/2-z _cell_length_a 31.9993 _cell_length_b 11.0787 _cell_length_c 22.2157 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.370699640 0.526417450 0.614506650 C2 C 0.284419110 0.351519660 0.402147540 C3 C 0.308179520 0.868204420 0.637841300 C4 C 0.329910100 0.355517540 0.560881470 C5 C 0.309178010 0.316232720 0.508415090 C6 C 0.274328460 0.935654830 0.748454050 C7 C 0.345193650 0.721589830 0.577570160 C8 C 0.287067580 0.987390190 0.642632060 C9 C 0.306202190 0.391965170 0.457727310 C10 C 0.311146280 0.790623180 0.687829770 C11 C 0.271090580 0.161730620 0.455760320 C12 C 0.324227310 0.507730580 0.460076990 C13 C 0.413424920 0.562661240 0.589716650 C14 C 0.331241880 0.677813360 0.682774490 C15 C 0.365628720 0.668142590 0.521429780 C16 C 0.344472250 0.546226380 0.511246570 C17 C 0.488328540 0.569041060 0.583892900 C18 C 0.347240490 0.469273970 0.561834860 C19 C 0.451622090 0.527266050 0.612157400 C20 C 0.347959870 0.644537890 0.628120590 C21 C 0.524539630 0.690383490 0.503320330 C22 C 0.325570270 0.831662740 0.582588640 C23 C 0.446552860 0.680344870 0.511613280 C24 C 0.410694360 0.639666290 0.539143700 C25 C 0.486045850 0.645755520 0.533499150 C26 C 0.563383010 0.574183240 0.578900460 C27 C 0.270405030 1.014444870 0.702180430 C28 C 0.267121280 0.230007590 0.405510860 C29 C 0.563376910 0.648061400 0.530324180 N1 N 0.294000890 0.826829080 0.742145010 N2 N 0.291400490 0.202366490 0.505975140 N3 N 0.527237460 0.535162670 0.605334270 H1 H 0.372823590 0.467008700 0.653524970 H2 H 0.296160310 0.771175430 0.777854630 H3 H 0.332031740 0.296372130 0.599757290 H4 H 0.293565130 0.148331480 0.542297080 H5 H 0.321394330 0.563849840 0.420314860 H6 H 0.333364870 0.618608030 0.721627520 H7 H 0.363504930 0.727464720 0.482472020 H8 H 0.453726780 0.468096100 0.651025840 H9 H 0.322767080 0.893439460 0.544965430 H10 H 0.445855960 0.739480440 0.472751800 H11 H 0.528797230 0.480266260 0.641398440 H12 H 0.592505710 0.677385630 0.510426100 H13 H 0.250866890 0.195292910 0.366494130 H14 H 0.254661780 1.099868450 0.708598580 H15 H 0.258454980 0.071272700 0.459094250 H16 H 0.262154390 0.954174680 0.793001960 H17 H 0.591917190 0.541814540 0.599576550 O1 O 0.284149780 1.056292410 0.599566990 O2 O 0.523204960 0.757353210 0.459344670 O3 O 0.281480290 0.416223820 0.357495210 #END data_TH1_02771 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,-y,1/2-z 3 -x,1/2+y,1/2-z 4 1/2-x,1/2-y,+z 5 -x,-y,-z 6 1/2-x,+y,1/2+z 7 +x,1/2-y,1/2+z 8 1/2+x,1/2+y,-z _cell_length_a 20.9339 _cell_length_b 10.8909 _cell_length_c 26.0874 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.152426800 0.294026430 0.616696290 C2 C -0.009047850 0.611559480 0.739409730 C3 C 0.160817630 0.506052780 0.477183740 C4 C 0.132956740 0.411539200 0.701580540 C5 C 0.092403520 0.488845000 0.730229320 C6 C 0.276955740 0.561381140 0.430293620 C7 C 0.102940640 0.408720360 0.546208270 C8 C 0.160125810 0.579533490 0.429143900 C9 C 0.034110010 0.530021800 0.709559030 C10 C 0.218619660 0.464973030 0.498756270 C11 C 0.071060530 0.600400150 0.807922050 C12 C 0.016759090 0.492970740 0.659792260 C13 C 0.107534460 0.188553560 0.602821120 C14 C 0.218709270 0.395336020 0.544320600 C15 C 0.044938610 0.368869910 0.577609450 C16 C 0.056280130 0.417527770 0.631774370 C17 C 0.073043720 -0.020775210 0.594430470 C18 C 0.114687990 0.376825060 0.652985790 C19 C 0.119802110 0.065311860 0.609323690 C20 C 0.161322390 0.368027350 0.567468460 C21 C -0.034990540 -0.071500010 0.557385860 C22 C 0.102945110 0.476672840 0.501733520 C23 C 0.003540030 0.144997150 0.567069970 C24 C 0.049122040 0.229149230 0.581581450 C25 C 0.014676890 0.018429520 0.573232760 C26 C 0.039470460 -0.231068570 0.586367540 C27 C 0.223105490 0.603668370 0.407564230 C28 C 0.014414240 0.643222700 0.790322540 C29 C -0.017601610 -0.199520370 0.565759670 N1 N 0.275496940 0.494032980 0.474510690 N2 N 0.109358360 0.525482750 0.779210060 N3 N 0.083872140 -0.145390540 0.600444410 H1 H 0.197486750 0.262657140 0.633080570 H2 H 0.316799420 0.464542880 0.490013300 H3 H 0.177844890 0.380275140 0.717885390 H4 H 0.151092210 0.495915340 0.793922960 H5 H -0.028414380 0.526256160 0.644976710 H6 H 0.263580750 0.364070500 0.560654570 H7 H -0.000050860 0.400200140 0.561248600 H8 H 0.164691920 0.034096010 0.625641700 H9 H 0.059273770 0.509655980 0.484157050 H10 H -0.041863790 0.172206140 0.550634300 H11 H 0.125669280 -0.173236980 0.615619640 H12 H -0.051735480 -0.269475770 0.555005390 H13 H -0.014813990 0.702366160 0.813967580 H14 H 0.225834990 0.656730930 0.372588380 H15 H 0.089270210 0.622912290 0.845633790 H16 H 0.324155040 0.578383400 0.414830410 H17 H 0.053228920 -0.325669550 0.592875670 O1 O 0.110232470 0.616223320 0.409742780 O2 O -0.086171760 -0.039152290 0.538816470 O3 O -0.060056330 0.648470580 0.722057250 #END data_TH1_02772 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 3/4-y,1/4+x,1/4+z 3 -x,1/2-y,+z 4 1/4+y,1/4-x,1/4+z 5 1/2+x,1/2+y,1/2+z 6 1/4-y,3/4+x,3/4+z 7 1/2-x,-y,1/2+z 8 3/4+y,3/4-x,3/4+z 9 -x,-y,-z 10 1/4+y,3/4-x,3/4-z 11 +x,1/2+y,-z 12 3/4-y,3/4+x,3/4-z 13 1/2-x,1/2-y,1/2-z 14 3/4+y,1/4-x,1/4-z 15 1/2+x,+y,1/2-z 16 1/4-y,1/4+x,1/4-z _cell_length_a 28.5327 _cell_length_b 28.5327 _cell_length_c 15.4808 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.367429450 0.567362980 -0.171541200 C2 C 0.369223770 0.539004260 0.199403170 C3 C 0.492565280 0.650809450 -0.199836460 C4 C 0.363131310 0.510636630 -0.041177430 C5 C 0.363725500 0.505164220 0.049336440 C6 C 0.561536370 0.627684270 -0.320029100 C7 C 0.417898310 0.633784280 -0.133355290 C8 C 0.534794230 0.681162240 -0.206094830 C9 C 0.368554000 0.544342180 0.103860350 C10 C 0.487256650 0.611217690 -0.253180040 C11 C 0.360033040 0.454656220 0.173516220 C12 C 0.372798440 0.589175610 0.066796610 C13 C 0.328083660 0.603078470 -0.183604830 C14 C 0.447062320 0.582685980 -0.246699870 C15 C 0.376400510 0.640342660 -0.072185550 C16 C 0.372227650 0.594583170 -0.021530980 C17 C 0.257432620 0.635451310 -0.243149650 C18 C 0.367354050 0.554948180 -0.075554660 C19 C 0.290916110 0.599150520 -0.239883780 C20 C 0.413000260 0.594126500 -0.187313800 C21 C 0.226761350 0.713635330 -0.192636740 C22 C 0.457151360 0.661592520 -0.139772890 C23 C 0.300219620 0.678135130 -0.132913810 C24 C 0.332934670 0.642740840 -0.129641920 C25 C 0.261851040 0.675134050 -0.189760500 C26 C 0.186607200 0.667221950 -0.303679100 C27 C 0.568803200 0.666215130 -0.270714010 C28 C 0.364564420 0.490835880 0.229537140 C29 C 0.188789450 0.706285670 -0.254134290 N1 N 0.522167230 0.600693590 -0.312225670 N2 N 0.359566740 0.461086160 0.085996710 N3 N 0.219639690 0.632597020 -0.299034860 H1 H 0.363671010 0.536769880 -0.213190560 H2 H 0.518295660 0.572348390 -0.350330570 H3 H 0.359389760 0.480172820 -0.082686770 H4 H 0.356118100 0.433102200 0.046860720 H5 H 0.376467960 0.618620380 0.110525040 H6 H 0.443303610 0.552209420 -0.288172240 H7 H 0.380157070 0.670888930 -0.030598960 H8 H 0.287184440 0.568674250 -0.281365050 H9 H 0.462287970 0.692304680 -0.099656810 H10 H 0.302622270 0.709133820 -0.092673980 H11 H 0.216547870 0.604171420 -0.337178370 H12 H 0.162109010 0.733064450 -0.259311310 H13 H 0.364811590 0.484610480 0.298451220 H14 H 0.600322060 0.686852770 -0.278420830 H15 H 0.356525450 0.418644010 0.194690930 H16 H 0.586397420 0.616038840 -0.368355370 H17 H 0.158670890 0.661148810 -0.349714240 O1 O 0.540077020 0.715822820 -0.160146770 O2 O 0.230003190 0.748522890 -0.146629280 O3 O 0.373416870 0.572724820 0.248030920 #END data_TH1_02773 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 3/4-y,1/4+x,1/4+z 3 -x,1/2-y,+z 4 1/4+y,1/4-x,1/4+z 5 1/2+x,1/2+y,1/2+z 6 1/4-y,3/4+x,3/4+z 7 1/2-x,-y,1/2+z 8 3/4+y,3/4-x,3/4+z 9 -x,-y,-z 10 1/4+y,3/4-x,3/4-z 11 +x,1/2+y,-z 12 3/4-y,3/4+x,3/4-z 13 1/2-x,1/2-y,1/2-z 14 3/4+y,1/4-x,1/4-z 15 1/2+x,+y,1/2-z 16 1/4-y,1/4+x,1/4-z _cell_length_a 23.4558 _cell_length_b 23.4558 _cell_length_c 22.8725 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C -0.267911910 0.355394590 0.365359040 C2 C -0.391222980 0.565239840 0.320748510 C3 C -0.380800810 0.277576140 0.491058550 C4 C -0.311976740 0.426162540 0.291110940 C5 C -0.342047260 0.477456780 0.282039180 C6 C -0.418594310 0.165643820 0.477842980 C7 C -0.325025430 0.356746260 0.455163650 C8 C -0.419662920 0.253489220 0.536095390 C9 C -0.359492460 0.511065650 0.329775660 C10 C -0.363274740 0.244873670 0.442695530 C11 C -0.383998580 0.545075300 0.215736790 C12 C -0.346513580 0.492776600 0.386840340 C13 C -0.217880980 0.375444090 0.402851640 C14 C -0.326405600 0.268147090 0.400257200 C15 C -0.299681790 0.416736370 0.454336380 C16 C -0.317170400 0.442724500 0.395777660 C17 C -0.120051610 0.385605040 0.431995530 C18 C -0.299894440 0.409373870 0.347455870 C19 C -0.161156260 0.363763000 0.392987190 C20 C -0.307747180 0.323444490 0.406807680 C21 C -0.093676730 0.442118720 0.521744890 C22 C -0.361009870 0.333959440 0.496542280 C23 C -0.194932560 0.430060810 0.489229600 C24 C -0.235110240 0.408775970 0.451204910 C25 C -0.136638060 0.418856150 0.480313350 C26 C -0.021801500 0.395222200 0.460392010 C27 C -0.437049180 0.194762060 0.525348270 C28 C -0.401985960 0.579347520 0.259680930 C29 C -0.034878250 0.427458070 0.507656320 N1 N -0.382823090 0.189399810 0.437415790 N2 N -0.354892640 0.495557280 0.225932490 N3 N -0.062653260 0.374643880 0.423335730 H1 H -0.254596490 0.329679160 0.328060100 H2 H -0.370227680 0.166077170 0.402776180 H3 H -0.298707230 0.400534400 0.253970770 H4 H -0.342371590 0.471440810 0.191840530 H5 H -0.360541150 0.519602110 0.422650920 H6 H -0.313131310 0.242548580 0.363097300 H7 H -0.312981220 0.442410800 0.491578920 H8 H -0.147907720 0.338143860 0.355832620 H9 H -0.375282340 0.358012380 0.534271070 H10 H -0.206313300 0.455790220 0.526828840 H11 H -0.050881360 0.350841350 0.388734810 H12 H -0.001580420 0.443107550 0.536159010 H13 H -0.424925150 0.618263180 0.250197130 H14 H -0.465347550 0.174778930 0.556554920 H15 H -0.391589670 0.554853670 0.170112720 H16 H -0.431049590 0.121994860 0.469128680 H17 H 0.021623580 0.383896420 0.449226260 O1 O -0.435440110 0.281319500 0.578566390 O2 O -0.107283060 0.471183080 0.564136210 O3 O -0.406817040 0.595127650 0.361796480 #END data_TH1_02774 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 3/4-y,1/4+x,1/4+z 3 -x,1/2-y,+z 4 1/4+y,1/4-x,1/4+z 5 1/2+x,1/2+y,1/2+z 6 1/4-y,3/4+x,3/4+z 7 1/2-x,-y,1/2+z 8 3/4+y,3/4-x,3/4+z 9 -x,-y,-z 10 1/4+y,3/4-x,3/4-z 11 +x,1/2+y,-z 12 3/4-y,3/4+x,3/4-z 13 1/2-x,1/2-y,1/2-z 14 3/4+y,1/4-x,1/4-z 15 1/2+x,+y,1/2-z 16 1/4-y,1/4+x,1/4-z _cell_length_a 16.5528 _cell_length_b 16.5528 _cell_length_c 42.7293 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C -0.264842340 0.282934430 0.362881870 C2 C -0.041840360 0.103606850 0.441192060 C3 C -0.231244830 0.157002670 0.275457520 C4 C -0.237295560 0.203649690 0.414034580 C5 C -0.181309040 0.160390000 0.432410200 C6 C -0.362217920 0.098919360 0.241175740 C7 C -0.180415720 0.226769710 0.321033440 C8 C -0.215183840 0.114157950 0.245508920 C9 C -0.101415320 0.149112280 0.422015840 C10 C -0.310634600 0.168247070 0.286420850 C11 C -0.151244620 0.086049910 0.479343330 C12 C -0.078045370 0.181641730 0.392966520 C13 C -0.220386170 0.362657170 0.357610750 C14 C -0.325159400 0.208977250 0.314850920 C15 C -0.117532300 0.262928830 0.343136570 C16 C -0.132607050 0.223877120 0.375000050 C17 C -0.202241400 0.506553860 0.356335440 C18 C -0.212654150 0.234772230 0.385712830 C19 C -0.251514620 0.438827750 0.362352340 C20 C -0.260435620 0.237660040 0.331776880 C21 C -0.069902770 0.567580250 0.339221310 C22 C -0.166354470 0.187004840 0.293279300 C23 C -0.092338520 0.418005500 0.341023460 C24 C -0.140342910 0.351834860 0.346882200 C25 C -0.122430410 0.496615490 0.345645470 C26 C -0.185393160 0.650832230 0.355228640 C27 C -0.287424070 0.086093970 0.229319710 C28 C -0.073585320 0.073046060 0.470722600 C29 C -0.108199550 0.645486380 0.344922310 N1 N -0.374371100 0.138652120 0.268831870 N2 N -0.204137690 0.128291390 0.461004280 N3 N -0.231692960 0.583987680 0.360859600 H1 H -0.326595070 0.291317360 0.371158430 H2 H -0.431127190 0.146766850 0.276720630 H3 H -0.298812420 0.212011510 0.422269440 H4 H -0.261335430 0.136430070 0.468394910 H5 H -0.016119840 0.171902000 0.385627070 H6 H -0.386659560 0.217341150 0.323104240 H7 H -0.055874660 0.254552760 0.334871510 H8 H -0.313029330 0.447156830 0.370594610 H9 H -0.105969510 0.177370940 0.284198870 H10 H -0.030663050 0.412393230 0.332776330 H11 H -0.288817930 0.590957510 0.368509490 H12 H -0.073116300 0.699508620 0.340678890 H13 H -0.033200840 0.039376660 0.485749600 H14 H -0.279787530 0.054438700 0.207375390 H15 H -0.175902810 0.063829990 0.501190010 H16 H -0.416581950 0.078522360 0.229485640 H17 H -0.214859400 0.708162570 0.359595290 O1 O -0.146404970 0.103729500 0.235558320 O2 O -0.000168560 0.560175010 0.329880810 O3 O 0.028081930 0.093101960 0.432533330 #END data_TH1_02775 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,-z _cell_length_a 33.153 _cell_length_b 10.7643 _cell_length_c 14.4371 _cell_angle_alpha 90.0 _cell_angle_beta 34.3781 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.147785850 0.215548620 0.977040300 C2 C -0.140385180 0.035878140 1.584859610 C3 C 0.196873600 0.351100750 1.157896500 C4 C 0.054916190 0.038184810 1.139174460 C5 C -0.015659000 -0.002123430 1.289085870 C6 C 0.322133000 0.282432200 1.011486480 C7 C 0.121019210 0.338186110 1.166665750 C8 C 0.210345860 0.401401080 1.226688230 C9 C -0.065808700 0.077352310 1.426140680 C10 C 0.246003050 0.270559830 1.021886380 C11 C -0.104746510 -0.162476910 1.447447560 C12 C -0.044565520 0.197899940 1.411641290 C13 C 0.135549850 0.334613170 0.944879370 C14 C 0.232685770 0.223432640 0.957652870 C15 C 0.056117380 0.364248300 1.228541170 C16 C 0.024293600 0.237397750 1.265427270 C17 C 0.150608070 0.479584980 0.791432390 C18 C 0.074128750 0.156658960 1.128727140 C19 C 0.167871880 0.365446920 0.801080670 C20 C 0.170798770 0.257387280 1.030025750 C21 C 0.082478200 0.681534960 0.917828520 C22 C 0.134107570 0.384096510 1.229188710 C23 C 0.068961730 0.526810810 1.071839030 C24 C 0.085748990 0.415453150 1.081475840 C25 C 0.101104400 0.560926350 0.926558490 C26 C 0.166517840 0.623443380 0.635510310 C27 C 0.277137670 0.360185910 1.141893040 C28 C -0.155541000 -0.090770440 1.583780170 C29 C 0.119406500 0.705811040 0.760828500 N1 N 0.307723380 0.238251060 0.951991100 N2 N -0.036714920 -0.120713270 1.303734990 N3 N 0.182160010 0.513412920 0.648616300 H1 H 0.186213630 0.153212060 0.871614640 H2 H 0.342803430 0.180610690 0.854679150 H3 H 0.093210560 -0.023878550 1.034134100 H4 H -0.000742310 -0.177426030 1.205514340 H5 H -0.084428740 0.256809240 1.519390750 H6 H 0.270947380 0.161337810 0.852642940 H7 H 0.017749000 0.426486650 1.333811710 H8 H 0.206150170 0.303337640 0.696087710 H9 H 0.097365790 0.446269680 1.333739040 H10 H 0.031082010 0.591464830 1.173653800 H11 H 0.217566960 0.455069270 0.552080170 H12 H 0.108164400 0.792111290 0.746648160 H13 H -0.208900200 -0.126496760 1.695664760 H14 H 0.290045630 0.393539950 1.186084760 H15 H -0.115009080 -0.256756000 1.444299440 H16 H 0.371980840 0.250812280 0.946939010 H17 H 0.194459980 0.639859380 0.518003310 O1 O 0.168160240 0.471710290 1.345224800 O2 O 0.039466490 0.753738580 1.034279340 O3 O -0.184886820 0.103767430 1.705767780 #END data_TH1_02776 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,+y,1/2-z 4 1/2-x,1/2-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,-y,1/2+z 8 1/2+x,1/2+y,1/2-z _cell_length_a 44.2396 _cell_length_b 10.4789 _cell_length_c 15.5016 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.862273080 0.378464200 0.772155480 C2 C 0.917741940 0.136170460 0.475371320 C3 C 0.774791620 0.196810740 0.766478950 C4 C 0.907408710 0.255028920 0.706132340 C5 C 0.920148670 0.197083330 0.632530660 C6 C 0.750359620 0.082142630 0.912990510 C7 C 0.815716490 0.312089920 0.698916790 C8 C 0.744512090 0.135986020 0.759840550 C9 C 0.904533410 0.196968100 0.553422480 C10 C 0.790910510 0.196922340 0.844759710 C11 C 0.961198940 0.082322930 0.566761690 C12 C 0.875960710 0.255571800 0.548693960 C13 C 0.855625200 0.512987400 0.739256580 C14 C 0.819605550 0.254902890 0.850318630 C15 C 0.832945860 0.379543030 0.626703030 C16 C 0.863490920 0.312168440 0.620463390 C17 C 0.855755930 0.742147630 0.740116750 C18 C 0.879411750 0.311621760 0.699513050 C19 C 0.863662830 0.625336950 0.779221550 C20 C 0.831664420 0.311538390 0.777921420 C21 C 0.831429650 0.866735130 0.619581410 C22 C 0.787711860 0.255458640 0.693612550 C23 C 0.831994190 0.627746370 0.622154300 C24 C 0.839690990 0.513648790 0.660228820 C25 C 0.839890440 0.744141090 0.661427320 C26 C 0.856143510 0.971620780 0.742287120 C27 C 0.733685740 0.078692650 0.839748450 C28 C 0.947389100 0.078869620 0.488816370 C29 C 0.840906810 0.980225370 0.666726000 N1 N 0.778138010 0.139127890 0.916357910 N2 N 0.948259990 0.139310630 0.636992600 N3 N 0.863493620 0.856842980 0.778619600 H1 H 0.874566390 0.378006600 0.833129420 H2 H 0.789711220 0.139321750 0.972304420 H3 H 0.919645690 0.254591140 0.766880120 H4 H 0.959392200 0.139499430 0.693663270 H5 H 0.864519100 0.253849260 0.486868240 H6 H 0.831858900 0.254470010 0.911039640 H7 H 0.820670190 0.379990580 0.565822820 H8 H 0.875906070 0.624847620 0.839958880 H9 H 0.774729160 0.253753500 0.634317590 H10 H 0.819784260 0.632522810 0.561612170 H11 H 0.874845370 0.855191520 0.834923580 H12 H 0.835420450 1.072473100 0.639629620 H13 H 0.958213990 0.033039280 0.434467940 H14 H 0.711781700 0.032860350 0.839146070 H15 H 0.983220550 0.040298050 0.577979850 H16 H 0.742692680 0.040109520 0.972961420 H17 H 0.863369370 1.054854790 0.778225500 O1 O 0.730106180 0.134858150 0.692169300 O2 O 0.817590210 0.870478250 0.550996570 O3 O 0.904479600 0.135033000 0.405822150 #END data_TH1_02777 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,-y,1/2-z 3 -x,1/2+y,1/2-z 4 1/2-x,1/2-y,+z 5 -x,-y,-z 6 1/2-x,+y,1/2+z 7 +x,1/2-y,1/2+z 8 1/2+x,1/2+y,-z _cell_length_a 46.8795 _cell_length_b 10.5007 _cell_length_c 15.6154 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.917665380 0.623416390 0.778404240 C2 C 0.968724220 0.379444510 0.482564690 C3 C 0.834848130 0.444400920 0.775381690 C4 C 0.959875550 0.498902830 0.711775080 C5 C 0.971582080 0.440562950 0.638432960 C6 C 0.812105120 0.330977220 0.921623810 C7 C 0.873407840 0.558205350 0.707057150 C8 C 0.806170880 0.384473200 0.769693740 C9 C 0.956593710 0.440653830 0.560333120 C10 C 0.850309080 0.444291260 0.852646390 C11 C 1.009949940 0.324812680 0.572157750 C12 C 0.929697170 0.499863960 0.556352680 C13 C 0.911471660 0.757746380 0.745769340 C14 C 0.877483830 0.501419180 0.857309570 C15 C 0.889527310 0.624887490 0.634821090 C16 C 0.918237860 0.556846100 0.627870190 C17 C 0.911912470 0.986423590 0.746347940 C18 C 0.933513460 0.556086590 0.705904360 C19 C 0.919338390 0.869751830 0.785087710 C20 C 0.888708860 0.557440200 0.785045880 C21 C 0.888742780 1.111076710 0.627215650 C22 C 0.846887240 0.502406560 0.702626290 C23 C 0.888955560 0.872582230 0.630037550 C24 C 0.896183670 0.758620750 0.667757140 C25 C 0.896692220 0.988626300 0.668668120 C26 C 0.912600250 1.215409700 0.748219710 C27 C 0.796132030 0.327782640 0.849379990 C28 C 0.996664350 0.321528600 0.495166720 C29 C 0.897992440 1.224201190 0.673620170 N1 N 0.838406510 0.387130230 0.924137820 N2 N 0.998043540 0.382193380 0.642160420 N3 N 0.919494710 1.100774030 0.784220340 H1 H 0.929460210 0.622794380 0.838594570 H2 H 0.849506650 0.387164330 0.979356580 H3 H 0.971616560 0.498301470 0.771742450 H4 H 1.008729860 0.382235680 0.698110120 H5 H 0.918700280 0.498286160 0.495296050 H6 H 0.889240200 0.500822250 0.917249890 H7 H 0.877749390 0.625499260 0.574723330 H8 H 0.931085200 0.869098870 0.845044590 H9 H 0.834444260 0.500892520 0.644124050 H10 H 0.877246710 0.877512950 0.570268430 H11 H 0.930384490 1.098973320 0.839802190 H12 H 0.892855320 1.316329090 0.646763520 H13 H 1.006642050 0.275376700 0.440974730 H14 H 0.775397990 0.282613670 0.849436550 H15 H 1.030708270 0.282332900 0.582740060 H16 H 0.805004690 0.289382610 0.981414700 H17 H 0.919648120 1.298371750 0.783597770 O1 O 0.792358910 0.383551030 0.702914970 O2 O 0.875469130 1.114998280 0.559508730 O3 O 0.955985350 0.378478350 0.413890480 #END data_TH1_02778 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,1/2+z 3 1/2-x,+y,1/2+z 4 1/2+x,-y,+z _cell_length_a 30.8722 _cell_length_b 11.3247 _cell_length_c 11.5145 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.614133730 0.135631360 0.037853440 C2 C 0.682033280 0.265187260 0.489850750 C3 C 0.581638310 0.481042650 -0.093895940 C4 C 0.675555550 0.121916750 0.190463520 C5 C 0.690962320 0.155371670 0.300944650 C6 C 0.609332710 0.555852640 -0.312251800 C7 C 0.579409890 0.329732540 0.053821990 C8 C 0.569222350 0.601261290 -0.133768020 C9 C 0.666123940 0.229325890 0.373169390 C10 C 0.606805660 0.406114070 -0.164307140 C11 C 0.746646890 0.146841770 0.446758290 C12 C 0.625602670 0.269588230 0.333613750 C13 C 0.570001640 0.082636480 0.067589640 C14 C 0.618384490 0.292279190 -0.125623980 C15 C 0.567598290 0.272416530 0.169671550 C16 C 0.610514590 0.237030900 0.225808350 C17 C 0.512906710 -0.061369960 0.066647240 C18 C 0.635779820 0.162713500 0.154140400 C19 C 0.554588310 -0.025336740 0.031291740 C20 C 0.604693910 0.255365840 -0.017747740 C21 C 0.443377430 -0.025308510 0.175796050 C22 C 0.568138070 0.440806830 0.015921280 C23 C 0.504025930 0.121591720 0.173636120 C24 C 0.544698990 0.156908130 0.139209450 C25 C 0.487378860 0.011747620 0.137960690 C26 C 0.456143770 -0.206791020 0.064505700 C27 C 0.585217960 0.632227340 -0.248897800 C28 C 0.724398830 0.217664140 0.520422760 C29 C 0.429955280 -0.140758960 0.132978220 N1 N 0.620044790 0.445956520 -0.272335310 N2 N 0.730831450 0.115910720 0.340094890 N3 N 0.496436910 -0.169414890 0.031665320 H1 H 0.633642180 0.078296000 -0.017406100 H2 H 0.638050000 0.392194940 -0.322573200 H3 H 0.694977660 0.064810850 0.135391940 H4 H 0.748550630 0.063007600 0.288269450 H5 H 0.607271210 0.326407590 0.391269740 H6 H 0.637816030 0.235138430 -0.180636770 H7 H 0.548121070 0.329672890 0.224844130 H8 H 0.574027360 -0.082422500 -0.023757060 H9 H 0.548798270 0.500604070 0.068029340 H10 H 0.483571110 0.175827880 0.228496670 H11 H 0.514758650 -0.221590420 -0.019361430 H12 H 0.398237840 -0.172778480 0.157460010 H13 H 0.737786630 0.240552340 0.604253580 H14 H 0.577283790 0.718590500 -0.282889840 H15 H 0.778153830 0.110693370 0.467956890 H16 H 0.621499970 0.577286910 -0.397930150 H17 H 0.446733840 -0.292751800 0.031869250 O1 O 0.547308090 0.667916700 -0.073647570 O2 O 0.420615950 0.037195240 0.237933360 O3 O 0.660866450 0.329630820 0.554088030 #END data_TH1_02779 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -y,+x,1/2+z 3 -x,-y,+z 4 +y,-x,1/2+z _cell_length_a 13.7441 _cell_length_b 13.7441 _cell_length_c 21.5192 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.160101130 0.828580540 0.155979620 C2 C 0.175943530 0.442543630 0.264322780 C3 C 0.169563810 1.002199180 0.322872070 C4 C 0.239116600 0.657609970 0.159737110 C5 C 0.240713340 0.564508820 0.187239890 C6 C 0.301674850 1.154651750 0.336256680 C7 C 0.103760250 0.871683540 0.260555440 C8 C 0.168734390 1.059016360 0.381676470 C9 C 0.174951230 0.540489010 0.234973730 C10 C 0.235349070 1.024425850 0.274798410 C11 C 0.310475430 0.404332920 0.193437690 C12 C 0.107393480 0.610767360 0.254969930 C13 C 0.054014690 0.836925520 0.135480160 C14 C 0.235481850 0.970070900 0.219228580 C15 C 0.037778310 0.786013120 0.244132580 C16 C 0.105731870 0.701671950 0.228182800 C17 C -0.079114250 0.867891990 0.065967750 C18 C 0.172169140 0.724852620 0.180284370 C19 C 0.021830520 0.863717860 0.077345940 C20 C 0.170201170 0.894766710 0.212640300 C21 C -0.252729510 0.849195040 0.101781260 C22 C 0.103732630 0.924816450 0.314759160 C23 C -0.110986290 0.817916510 0.172162680 C24 C -0.012490150 0.813807750 0.183353110 C25 C -0.146113290 0.845050380 0.113232950 C26 C -0.211337530 0.899301980 -0.004426660 C27 C 0.240383170 1.137089590 0.384249130 C28 C 0.249306600 0.376577650 0.239491860 C29 C -0.279581490 0.878266720 0.038946240 N1 N 0.300050120 1.100617670 0.282917620 N2 N 0.307129200 0.495205350 0.167668720 N3 N -0.113896850 0.894580240 0.008022650 H1 H 0.211381460 0.846425850 0.119028260 H2 H 0.347056180 1.116395170 0.248458480 H3 H 0.290184740 0.675416290 0.122930850 H4 H 0.354119570 0.512551610 0.133509740 H5 H 0.057762280 0.590015180 0.291807640 H6 H 0.286547860 0.987819690 0.182409710 H7 H -0.013419070 0.768196910 0.281031550 H8 H 0.072928910 0.881494860 0.040551020 H9 H 0.054026210 0.909551170 0.352635140 H10 H -0.164430980 0.800783530 0.207554810 H11 H -0.065826540 0.910894640 -0.025728350 H12 H -0.356138200 0.882687120 0.027664730 H13 H 0.253770280 0.304147640 0.258932080 H14 H 0.243465750 1.181136590 0.425851380 H15 H 0.365420930 0.356341260 0.174395160 H16 H 0.355371020 1.212315580 0.337319550 H17 H -0.229890320 0.921021880 -0.051339530 O1 O 0.111965540 1.040754440 0.424139230 O2 O -0.312308160 0.829580490 0.142386970 O3 O 0.119228620 0.420210600 0.306014080 #END data_TH1_02780 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,-y,1/2-z 3 -x,1/2+y,1/2-z 4 1/2-x,1/2-y,+z 5 -x,-y,-z 6 1/2-x,+y,1/2+z 7 +x,1/2-y,1/2+z 8 1/2+x,1/2+y,-z _cell_length_a 23.4455 _cell_length_b 14.1147 _cell_length_c 21.4416 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.155671190 0.699430380 0.919195560 C2 C 0.311700470 0.383653860 0.948170830 C3 C -0.004516030 0.549090940 0.920835340 C4 C 0.240934800 0.623026510 0.977231320 C5 C 0.278062400 0.544900270 0.982823190 C6 C -0.093677660 0.603825580 0.998924750 C7 C 0.091483410 0.573556110 0.883266120 C8 C -0.058556520 0.494016670 0.918940540 C9 C 0.272792440 0.466441450 0.942719790 C10 C 0.001830210 0.627226760 0.961025190 C11 C 0.356961410 0.469483360 1.034518420 C12 C 0.229873670 0.466943700 0.896840790 C13 C 0.163064900 0.726056290 0.850613330 C14 C 0.053264090 0.678950920 0.962428350 C15 C 0.145030570 0.555280570 0.844496080 C16 C 0.193597440 0.543131200 0.891316550 C17 C 0.179823430 0.827980210 0.762831260 C18 C 0.199353110 0.621477110 0.931885080 C19 C 0.174196190 0.815345060 0.827772350 C20 C 0.097296780 0.651882150 0.923840920 C21 C 0.180017180 0.763078000 0.653309260 C22 C 0.041251230 0.523158280 0.881957630 C23 C 0.162797720 0.660233820 0.746629340 C24 C 0.157289060 0.647769480 0.809998370 C25 C 0.174170850 0.750617840 0.721876820 C26 C 0.196688970 0.931339430 0.675592340 C27 C -0.102562000 0.528052440 0.961403560 C28 C 0.354198130 0.391882700 0.997482920 C29 C 0.191747340 0.860002790 0.633689890 N1 N -0.043283590 0.652576590 0.999232240 N2 N 0.320330770 0.544194790 1.027937620 N3 N 0.191009910 0.916846240 0.738336920 H1 H 0.160130130 0.759855350 0.950511220 H2 H -0.038649410 0.708509620 1.027951910 H3 H 0.245360350 0.683227330 1.008415750 H4 H 0.324022020 0.600406730 1.056584630 H5 H 0.226928760 0.405475170 0.866703970 H6 H 0.057724960 0.739143550 0.993613710 H7 H 0.140575640 0.494943420 0.813231200 H8 H 0.178631400 0.875519020 0.858977610 H9 H 0.035013780 0.462680020 0.851553450 H10 H 0.158680340 0.602140840 0.713869360 H11 H 0.195037400 0.972101110 0.767727050 H12 H 0.196461150 0.873740950 0.584333820 H13 H 0.383795990 0.333910840 1.003856180 H14 H -0.142915790 0.490946570 0.962241670 H15 H 0.388237140 0.476871530 1.071380950 H16 H -0.125855690 0.630138080 1.030768620 H17 H 0.205393330 1.003779420 0.661899710 O1 O -0.064918270 0.425663050 0.884237500 O2 O 0.175218100 0.696526260 0.616833460 O3 O 0.307782180 0.314566930 0.913664920 #END data_TH1_02781 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 -x,-y,-z 4 +x,-y,1/2+z _cell_length_a 13.7245 _cell_length_b 10.7243 _cell_length_c 19.6948 _cell_angle_alpha 90.0 _cell_angle_beta 78.3546 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.739546330 0.912590340 0.398802580 C2 C 1.083226240 0.585918860 0.357419960 C3 C 0.504971420 0.638100120 0.429889720 C4 C 0.907074880 0.850313370 0.430637590 C5 C 0.989484880 0.768969800 0.419107800 C6 C 0.346460900 0.650153360 0.543209310 C7 C 0.658802000 0.724438370 0.365740290 C8 C 0.426713590 0.540313920 0.437334920 C9 C 0.996671960 0.672267970 0.370028690 C10 C 0.499693350 0.734931500 0.478737920 C11 C 1.145507370 0.705631040 0.445961910 C12 C 0.920348180 0.657733530 0.332503330 C13 C 0.740366840 0.960722980 0.325685680 C14 C 0.574315490 0.827177030 0.471156180 C15 C 0.751049960 0.734583570 0.307798190 C16 C 0.839859300 0.737033220 0.343689660 C17 C 0.737209500 1.112603450 0.236560890 C18 C 0.833558020 0.833770980 0.393125200 C19 C 0.735689110 1.083772490 0.306617100 C20 C 0.652603820 0.821179600 0.415164960 C21 C 0.745075060 1.046500420 0.112750320 C22 C 0.585899260 0.634488980 0.373222540 C23 C 0.748096440 0.892371560 0.207859120 C24 C 0.746615970 0.864057190 0.276211410 C25 C 0.743415950 1.017231360 0.186776440 C26 C 0.733924190 1.266287220 0.148126520 C27 C 0.347064120 0.554623700 0.498141930 C28 C 1.156964900 0.610851100 0.399575730 C29 C 0.739791790 1.179108770 0.097703310 N1 N 0.419964130 0.738237490 0.534451720 N2 N 1.064698250 0.783025620 0.455970040 N3 N 0.732603030 1.235392310 0.215661930 H1 H 0.734722060 0.987206350 0.436953590 H2 H 0.416336690 0.807608190 0.569340890 H3 H 0.902238810 0.924646200 0.468635470 H4 H 1.059399560 0.852277160 0.491064450 H5 H 0.928082040 0.582388560 0.295106610 H6 H 0.569541300 0.901517460 0.509144650 H7 H 0.755863450 0.660073950 0.269708960 H8 H 0.730877560 1.158072860 0.344632170 H9 H 0.587792330 0.558750890 0.336529340 H10 H 0.752820350 0.821123660 0.168286040 H11 H 0.728164150 1.303484280 0.251371690 H12 H 0.740677960 1.206519160 0.044733690 H13 H 1.221754450 0.551210840 0.392850430 H14 H 0.287815780 0.486389060 0.506502520 H15 H 1.199492660 0.725592090 0.477726530 H16 H 0.287931360 0.662313690 0.588660660 H17 H 0.729943210 1.365217540 0.137939720 O1 O 0.429992950 0.455119170 0.395311600 O2 O 0.750427570 0.964676550 0.068569430 O3 O 1.090839720 0.501018050 0.314873320 #END data_TH1_02782 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 +x,-y,1/2+z 3 1/2+x,1/2+y,+z 4 1/2+x,1/2-y,1/2+z _cell_length_a 8.2501 _cell_length_b 35.4696 _cell_length_c 11.7142 _cell_angle_alpha 90.0 _cell_angle_beta 60.1386 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.041395240 0.347792720 0.061530980 C2 C -0.178407990 0.389638840 0.597981250 C3 C 0.564046860 0.292053930 -0.049467640 C4 C -0.209673220 0.348331740 0.308829820 C5 C -0.257920250 0.358978590 0.437910590 C6 C 0.642508930 0.220459090 -0.162617610 C7 C 0.351549880 0.344690770 0.041417820 C8 C 0.747081630 0.274536600 -0.085314490 C9 C -0.129104110 0.378265160 0.462280930 C10 C 0.432539900 0.273101190 -0.071848540 C11 C -0.483913950 0.360540940 0.669053200 C12 C 0.048978840 0.386811250 0.355892040 C13 C 0.102895030 0.385378300 -0.011452870 C14 C 0.259417950 0.289983810 -0.037485330 C15 C 0.282041070 0.383415340 0.103945100 C16 C 0.096314190 0.376440680 0.229845020 C17 C 0.113645450 0.435558440 -0.152679920 C18 C -0.034361010 0.357085880 0.206723530 C19 C 0.042754790 0.400360030 -0.092401520 C20 C 0.220729880 0.325353070 0.018406670 C21 C 0.319637480 0.492277250 -0.193624020 C22 C 0.520451680 0.328170010 0.007810350 C23 C 0.302678880 0.439101010 -0.047364300 C24 C 0.233647700 0.404749460 0.011545380 C25 C 0.243904720 0.455140350 -0.130599350 C26 C 0.122289420 0.485487200 -0.294506370 C27 C 0.775018660 0.237139440 -0.143758810 C28 C -0.366705730 0.379122900 0.699212970 C29 C 0.247729840 0.505761600 -0.277421150 N1 N 0.475834570 0.237561570 -0.128227200 N2 N -0.433051230 0.350599040 0.542808450 N3 N 0.056076710 0.451410760 -0.234650800 H1 H -0.059479850 0.332858330 0.043752330 H2 H 0.381531730 0.224051890 -0.144154560 H3 H -0.310108330 0.333454590 0.291078120 H4 H -0.524998210 0.336795350 0.525144440 H5 H 0.144953380 0.401676930 0.377922360 H6 H 0.158895630 0.275118590 -0.055175560 H7 H 0.382768230 0.398324470 0.121698900 H8 H -0.057716390 0.385475770 -0.110096690 H9 H 0.624660600 0.342015880 0.023750140 H10 H 0.403086620 0.454879430 -0.032377850 H11 H -0.037136210 0.437349920 -0.250312420 H12 H 0.297484680 0.532636500 -0.326159260 H13 H -0.411072370 0.386597450 0.800081470 H14 H 0.905509680 0.222874460 -0.172008280 H15 H -0.624285340 0.352499130 0.742906900 H16 H 0.660751510 0.192695990 -0.205882920 H17 H 0.067294970 0.495045320 -0.356365300 O1 O 0.863567070 0.290600030 -0.066558450 O2 O 0.433342430 0.509783470 -0.175640930 O3 O -0.068032800 0.406459730 0.621254720 #END data_TH1_02783 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 +x,-y,1/2+z _cell_length_a 10.6921 _cell_length_b 13.8579 _cell_length_c 12.7769 _cell_angle_alpha 90.0 _cell_angle_beta 93.2901 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.515729820 0.281380000 0.962899190 C2 C 0.021678110 0.358799090 1.108303520 C3 C 0.668585420 0.108826870 1.220554490 C4 C 0.274830600 0.281192920 0.927201050 C5 C 0.156359610 0.300924880 0.965371600 C6 C 0.781073840 -0.069140680 1.187140800 C7 C 0.563976290 0.251071950 1.149983580 C8 C 0.719306850 0.053217060 1.313054420 C9 C 0.146100420 0.337707180 1.067201880 C10 C 0.676813900 0.072930720 1.118130030 C11 C -0.068037900 0.302758220 0.937944970 C12 C 0.255887560 0.354583970 1.130632860 C13 C 0.582502640 0.378110810 0.979374360 C14 C 0.628413460 0.126285830 1.030986960 C15 C 0.499319640 0.349327420 1.151411240 C16 C 0.371593830 0.335364470 1.093511200 C17 C 0.702943030 0.516551810 0.933652880 C18 C 0.380584330 0.298447420 0.991096230 C19 C 0.646164190 0.427689450 0.905650530 C20 C 0.572854720 0.214200070 1.047537950 C21 C 0.754299740 0.647800250 1.065794780 C22 C 0.611272570 0.198898510 1.234942650 C23 C 0.629095150 0.501817160 1.108971900 C24 C 0.573626160 0.415073820 1.081782810 C25 C 0.694803390 0.554165910 1.035361210 C26 C 0.823721650 0.654570750 0.886188670 C27 C 0.776209330 -0.038783200 1.287588160 C28 C -0.084439780 0.338164120 1.035008490 C29 C 0.819420950 0.694742400 0.982553030 N1 N 0.733263720 -0.015732800 1.104216860 N2 N 0.048152000 0.284367670 0.903138720 N3 N 0.767679340 0.568224590 0.861381220 H1 H 0.522608270 0.252892520 0.883877440 H2 H 0.739051130 -0.041278190 1.030860450 H3 H 0.281723940 0.252813990 0.848495520 H4 H 0.055712970 0.258041550 0.830304500 H5 H 0.244816590 0.382916020 1.208638370 H6 H 0.635243520 0.097938680 0.952261060 H7 H 0.492450480 0.377764500 1.230316490 H8 H 0.653005140 0.399290450 0.826947790 H9 H 0.606417930 0.224523540 1.314765930 H10 H 0.624543400 0.532719290 1.186599930 H11 H 0.773386320 0.541174230 0.788651510 H12 H 0.864717620 0.763163400 0.999768830 H13 H -0.177601630 0.351959470 1.060260230 H14 H 0.814870430 -0.082702770 1.351517590 H15 H -0.145720020 0.286999700 0.882417440 H16 H 0.822965090 -0.137256250 1.166699610 H17 H 0.871638950 0.688368360 0.823369750 O1 O 0.713011760 0.083267520 1.402972040 O2 O 0.748289910 0.681791220 1.154079300 O3 O 0.010771910 0.390860290 1.196871570 #END data_TH1_02784 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,+y,1/2-z 4 1/2-x,1/2-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,-y,1/2+z 8 1/2+x,1/2+y,1/2-z _cell_length_a 12.2989 _cell_length_b 22.7893 _cell_length_c 23.4621 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.711480960 0.011321000 0.104708670 C2 C 0.871443800 0.077945350 0.328049480 C3 C 0.438067690 -0.095826090 0.154031380 C4 C 0.772765730 0.092864980 0.174563880 C5 C 0.811633070 0.107322610 0.229330080 C6 C 0.231949090 -0.077878820 0.107798180 C7 C 0.627488660 -0.068396040 0.159413450 C8 C 0.347545870 -0.134429470 0.172988090 C9 C 0.830456610 0.063229600 0.270161100 C10 C 0.420765190 -0.051114900 0.113652490 C11 C 0.869563560 0.180613010 0.296536200 C12 C 0.809928730 0.004360550 0.255600150 C13 C 0.795407770 -0.033724280 0.084971100 C14 C 0.507204440 -0.014772680 0.095978230 C15 C 0.745599120 -0.071001230 0.179408080 C16 C 0.771988680 -0.009831570 0.202170070 C17 C 0.925233570 -0.078364970 0.022008680 C18 C 0.753433530 0.034871920 0.161561400 C19 C 0.849949040 -0.033286480 0.033714670 C20 C 0.609013020 -0.023658500 0.118830650 C21 C 1.023689890 -0.170942520 0.050165770 C22 C 0.543026840 -0.103826040 0.176611700 C23 C 0.887499110 -0.122426350 0.114039570 C24 C 0.813987640 -0.078466740 0.125536520 C25 C 0.944492790 -0.123177550 0.062036280 C26 C 1.054920630 -0.122339440 -0.041714890 C27 C 0.243073490 -0.121630320 0.146432400 C28 C 0.889346060 0.140373960 0.337735850 C29 C 1.077208890 -0.166689080 -0.005103870 N1 N 0.317384530 -0.043346040 0.091507990 N2 N 0.831884090 0.165218400 0.243786850 N3 N 0.981433310 -0.079222110 -0.029134020 H1 H 0.697174080 0.045830530 0.073395970 H2 H 0.305189080 -0.011327780 0.062620400 H3 H 0.758500910 0.127225610 0.143361990 H4 H 0.818352310 0.196696890 0.214505790 H5 H 0.825227960 -0.028545660 0.287984250 H6 H 0.492991820 0.019607070 0.064789600 H7 H 0.759876180 -0.105457920 0.210675130 H8 H 0.835674010 0.001091910 0.002532560 H9 H 0.553676120 -0.138625330 0.207611110 H10 H 0.904151250 -0.157547260 0.143951270 H11 H 0.967524440 -0.047114040 -0.057713230 H12 H 1.135779910 -0.200160200 -0.016300260 H13 H 0.919135940 0.153940920 0.379057860 H14 H 0.173899990 -0.148194520 0.158448980 H15 H 0.882389380 0.227172150 0.302940530 H16 H 0.155001460 -0.067721640 0.087621480 H17 H 1.093858950 -0.118449880 -0.082952190 O1 O 0.360980440 -0.173641020 0.208158460 O2 O 1.041592380 -0.210413210 0.084505810 O3 O 0.888330740 0.040137940 0.364246440 #END data_TH1_02785 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 +z,+x,+y 3 +y,+z,+x 4 -x,-y,-z 5 -z,-x,-y 6 -y,-z,-x _cell_length_a 17.4785 _cell_length_b 17.4785 _cell_length_c 17.4785 _cell_angle_alpha 93.0603 _cell_angle_beta 93.0603 _cell_angle_gamma 93.0603 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.465340640 0.013339500 0.249348060 C2 C 0.278053360 -0.271830090 0.230121280 C3 C 0.613660430 -0.032377810 0.064742870 C4 C 0.330520280 -0.056676920 0.240681800 C5 C 0.286956700 -0.127196320 0.236043200 C6 C 0.635469520 0.071537020 -0.048744900 C7 C 0.553570360 -0.066316270 0.180459100 C8 C 0.665625450 -0.051878830 0.002818260 C9 C 0.323390660 -0.197109840 0.234993750 C10 C 0.576098530 0.036895270 0.066451030 C11 C 0.163740590 -0.196173650 0.227883410 C12 C 0.404079890 -0.195744330 0.238635040 C13 C 0.517587660 0.005649340 0.321101720 C14 C 0.526955910 0.054802610 0.125453540 C15 C 0.534076010 -0.115086130 0.247492440 C16 C 0.446690820 -0.126971990 0.243161170 C17 C 0.579855720 0.042856120 0.444268900 C18 C 0.409385910 -0.057172090 0.244173080 C19 C 0.529507840 0.058851580 0.382149110 C20 C 0.516203490 0.003447990 0.181504050 C21 C 0.670644970 -0.043896680 0.509205180 C22 C 0.601516320 -0.083696440 0.122829080 C23 C 0.604070720 -0.079631210 0.380814790 C24 C 0.554953830 -0.064115370 0.320133930 C25 C 0.617425290 -0.026397520 0.444023410 C26 C 0.641609310 0.081270030 0.567618860 C27 C 0.673301570 0.005972950 -0.053743710 C28 C 0.195163150 -0.265375300 0.226639230 C29 C 0.679516640 0.015833530 0.570977900 N1 N 0.588160010 0.087283560 0.009208240 N2 N 0.207541660 -0.128721060 0.232434130 N3 N 0.593116050 0.095138110 0.506547740 H1 H 0.436526820 0.067174820 0.250122320 H2 H 0.561225750 0.136817790 0.010543890 H3 H 0.301842520 -0.003039860 0.241452150 H4 H 0.181592810 -0.078627650 0.233188640 H5 H 0.430384690 -0.250539600 0.237704030 H6 H 0.498242870 0.108419750 0.126248000 H7 H 0.562845840 -0.168840350 0.246713070 H8 H 0.500801990 0.112472340 0.382900010 H9 H 0.631274280 -0.136531890 0.119886160 H10 H 0.633869060 -0.132398250 0.382365840 H11 H 0.566173520 0.144654720 0.506602040 H12 H 0.717508320 0.006547650 0.620093130 H13 H 0.158958600 -0.317737900 0.223004400 H14 H 0.710331400 -0.004828030 -0.100306080 H15 H 0.102299440 -0.190238890 0.225356860 H16 H 0.640457780 0.115171030 -0.090214580 H17 H 0.647473390 0.126280930 0.612946550 O1 O 0.698881520 -0.111991760 0.000312680 O2 O 0.703963330 -0.103939880 0.510058120 O3 O 0.308747890 -0.333396750 0.229110440 #END data_TH1_02786 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 13.174 _cell_length_b 23.9321 _cell_length_c 19.6954 _cell_angle_alpha 90.0 _cell_angle_beta 95.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.100407100 0.860311240 0.647203560 C2 C 0.397799760 0.801872640 0.870438330 C3 C 0.281573050 0.834949650 0.477625440 C4 C 0.147753860 0.803132850 0.757058500 C5 C 0.222093380 0.790004400 0.810554680 C6 C 0.211018740 0.770104250 0.365751450 C7 C 0.254268020 0.874195480 0.587543860 C8 C 0.348091300 0.828006980 0.420967160 C9 C 0.318797060 0.815383950 0.814261330 C10 C 0.185015670 0.809492560 0.475225580 C11 C 0.271533620 0.738278400 0.912804450 C12 C 0.340428010 0.854136480 0.763753900 C13 C 0.094819860 0.923893970 0.652635050 C14 C 0.122569390 0.816366380 0.529238660 C15 C 0.278570400 0.907799260 0.652887370 C16 C 0.267968130 0.866999010 0.711503020 C17 C 0.015480470 1.013804280 0.659643090 C18 C 0.171150480 0.841215200 0.708381470 C19 C 0.007385340 0.955178820 0.654535740 C20 C 0.157460340 0.848405770 0.584492690 C21 C 0.120868040 1.101838210 0.668154010 C22 C 0.315110700 0.867442420 0.534777880 C23 C 0.199349500 1.006948320 0.660712960 C24 C 0.191594520 0.949724960 0.655725470 C25 C 0.111383830 1.040049660 0.662762740 C26 C -0.065564520 1.103417520 0.666596020 C27 C 0.304572400 0.793423070 0.364865030 C28 C 0.365911390 0.761162650 0.919349010 C29 C 0.024241600 1.131252940 0.669795890 N1 N 0.152219080 0.777539030 0.418916030 N2 N 0.201034830 0.751874130 0.860323310 N3 N -0.070954670 1.046487840 0.661663740 H1 H 0.025723490 0.840402430 0.644819370 H2 H 0.083102350 0.759362710 0.417305550 H3 H 0.073354980 0.783310500 0.754663330 H4 H 0.131793170 0.733762530 0.857568440 H5 H 0.415573590 0.872938230 0.768049270 H6 H 0.048173420 0.796543480 0.526886050 H7 H 0.353144050 0.927674420 0.655265220 H8 H -0.066993970 0.935335300 0.652155290 H9 H 0.389807500 0.886484150 0.535075200 H10 H 0.272031490 1.028418620 0.663207610 H11 H -0.139498170 1.027620310 0.659423920 H12 H 0.025995100 1.176328550 0.673672010 H13 H 0.420004220 0.749544320 0.961451890 H14 H 0.349262120 0.786755280 0.322048610 H15 H 0.246474490 0.707979860 0.948631660 H16 H 0.177432690 0.744293930 0.324548050 H17 H -0.138103630 1.124549210 0.667748400 O1 O 0.432527070 0.849849900 0.422112960 O2 O 0.203785310 1.125508310 0.670914000 O3 O 0.482567360 0.823538760 0.874551000 #END data_TH1_02787 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 21.8445 _cell_length_b 24.8319 _cell_length_c 15.7322 _cell_angle_alpha 90.0 _cell_angle_beta 83.3685 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.338110790 0.952597260 0.706866850 C2 C 0.446475850 0.850954480 0.393152960 C3 C 0.160299500 0.874891390 0.736162180 C4 C 0.429286380 0.901036750 0.623948970 C5 C 0.454082560 0.876721570 0.546555540 C6 C 0.113580770 0.826241680 0.889757060 C7 C 0.242087490 0.924013900 0.653512190 C8 C 0.098661670 0.848859560 0.741713110 C9 C 0.420797480 0.876468520 0.475104350 C10 C 0.194595820 0.875148790 0.806599610 C11 C 0.536908130 0.828772780 0.465522660 C12 C 0.362284790 0.900854540 0.481897810 C13 C 0.323516580 1.009277120 0.677268650 C14 C 0.252993620 0.899961180 0.800620330 C15 C 0.275651010 0.952669230 0.575739620 C16 C 0.338009790 0.924603320 0.557383410 C17 C 0.323052850 1.105981000 0.678154600 C18 C 0.371918740 0.924580710 0.628654800 C19 C 0.340269890 1.056791990 0.713351670 C20 C 0.276050850 0.923989560 0.724728530 C21 C 0.270843250 1.158237150 0.569550080 C22 C 0.185097130 0.899779210 0.659466350 C23 C 0.272819380 1.057394860 0.571753860 C24 C 0.289580400 1.009347980 0.606024160 C25 C 0.289258630 1.106614870 0.607215470 C26 C 0.323135720 1.202820300 0.680224780 C27 C 0.078257180 0.824569980 0.824488220 C28 C 0.507335010 0.827133020 0.394490960 C29 C 0.290659240 1.206252170 0.612109340 N1 N 0.170073140 0.850622600 0.881991330 N2 N 0.511647310 0.852680620 0.539684920 N3 N 0.339160230 1.154481840 0.712922490 H1 H 0.364292580 0.952564800 0.761835930 H2 H 0.194692420 0.850855350 0.932311090 H3 H 0.455349170 0.901011930 0.678718440 H4 H 0.535381150 0.852906080 0.590892000 H5 H 0.337830210 0.899977030 0.425751140 H6 H 0.279089250 0.899938640 0.855356970 H7 H 0.249506930 0.952697670 0.520855550 H8 H 0.366345420 1.056745500 0.768108350 H9 H 0.157548250 0.898891110 0.606420650 H10 H 0.246801420 1.059250880 0.517177320 H11 H 0.363340750 1.153933290 0.763681020 H12 H 0.278677100 1.245107640 0.587728310 H13 H 0.528543880 0.807911460 0.336775180 H14 H 0.033752160 0.804966500 0.832627460 H15 H 0.582134690 0.811305550 0.467725950 H16 H 0.099198010 0.808425290 0.951697180 H17 H 0.338255060 1.238038230 0.712665840 O1 O 0.068055690 0.848196170 0.681010150 O2 O 0.241359120 1.159635830 0.507725630 O3 O 0.418166010 0.850300350 0.330148970 #END data_TH1_02788 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 +x,-y,1/2+z 3 1/2+x,1/2+y,+z 4 1/2+x,1/2-y,1/2+z _cell_length_a 22.7478 _cell_length_b 16.6582 _cell_length_c 13.5074 _cell_angle_alpha 90.0 _cell_angle_beta 115.319 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.193391470 0.250027790 0.973951090 C2 C 0.442936940 0.250036600 0.953608580 C3 C 0.101372120 0.051286030 0.758355110 C4 C 0.319159400 0.250031840 1.074881230 C5 C 0.378872250 0.250027480 1.066571090 C6 C 0.042565110 -0.072958760 0.821335640 C7 C 0.160121010 0.176843750 0.800806480 C8 C 0.070558490 -0.015316500 0.679838080 C9 C 0.380263250 0.250034960 0.963393110 C10 C 0.101064950 0.052047850 0.862329570 C11 C 0.495800670 0.249980220 1.154552750 C12 C 0.321136570 0.250038810 0.868349580 C13 C 0.159456480 0.323175450 0.904967160 C14 C 0.130424060 0.115517320 0.936124600 C15 C 0.194633080 0.250032920 0.782264240 C16 C 0.262811100 0.250039740 0.876302890 C17 C 0.101026400 0.447989790 0.862313450 C18 C 0.262097760 0.250038010 0.980422250 C19 C 0.130398790 0.384526740 0.936113780 C20 C 0.159467360 0.176881000 0.904969220 C21 C 0.070521460 0.515363060 0.679829690 C22 C 0.131439620 0.114848760 0.728886340 C23 C 0.131423390 0.385210850 0.728884320 C24 C 0.160111880 0.323219200 0.800804740 C25 C 0.101339880 0.448761270 0.758344020 C26 C 0.042491230 0.572971390 0.821304300 C27 C 0.041152820 -0.077334180 0.720213860 C28 C 0.500546600 0.249988440 1.057958390 C29 C 0.041085510 0.577355270 0.720187870 N1 N 0.071439800 -0.010588850 0.891100480 N2 N 0.437137010 0.250004440 1.159959320 N3 N 0.071378400 0.510607420 0.891073850 H1 H 0.192871190 0.250021880 1.054305560 H2 H 0.071276430 -0.009920780 0.965537840 H3 H 0.318619280 0.250023440 1.154904090 H4 H 0.436026820 0.249994490 1.233700560 H5 H 0.323860670 0.250035780 0.790166570 H6 H 0.129917820 0.115536630 1.016172460 H7 H 0.195152900 0.250032260 0.702031530 H8 H 0.129885310 0.384499880 1.016156230 H9 H 0.130846080 0.112495440 0.648264210 H10 H 0.130833500 0.387567380 0.648264990 H11 H 0.071210870 0.509932360 0.965508130 H12 H 0.017841470 0.627482280 0.666874550 H13 H 0.547685390 0.249965110 1.056387290 H14 H 0.017928330 -0.127473750 0.666912260 H15 H 0.538045050 0.249955490 1.232883280 H16 H 0.020984500 -0.118447520 0.852742080 H17 H 0.020889590 0.618442790 0.852698340 O1 O 0.070330980 -0.017081890 0.588825930 O2 O 0.070265930 0.517115270 0.588797280 O3 O 0.445170450 0.250017040 0.864405840 #END data_TH1_02789 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 11.32 _cell_length_b 30.0791 _cell_length_c 11.7383 _cell_angle_alpha 90.0 _cell_angle_beta 67.597 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.247828660 0.887861060 0.904884010 C2 C 0.499680600 0.737866570 0.597966860 C3 C 0.231776080 0.978078730 0.625465420 C4 C 0.253266000 0.803490320 0.859116400 C5 C 0.317287000 0.767870940 0.782297390 C6 C 0.004461790 1.019648000 0.645986740 C7 C 0.344931130 0.928109020 0.709442720 C8 C 0.233265970 1.008792580 0.525660300 C9 C 0.431319080 0.775168820 0.679630180 C10 C 0.118517260 0.969992590 0.728340090 C11 C 0.328696900 0.689896670 0.733966530 C12 C 0.480774850 0.818589590 0.654528530 C13 C 0.353439130 0.907554240 0.940393970 C14 C 0.118216660 0.940807790 0.822448540 C15 C 0.458437750 0.902235670 0.715682570 C16 C 0.418417470 0.853394590 0.729399400 C17 C 0.451146130 0.935552780 1.075115770 C18 C 0.303985090 0.845610220 0.832214460 C19 C 0.344210860 0.917408240 1.058052650 C20 C 0.230539040 0.920281590 0.812265760 C21 C 0.679086260 0.962623090 0.990438610 C22 C 0.345045300 0.956605790 0.617682780 C23 C 0.572174630 0.933082320 0.854469750 C24 C 0.467900520 0.915373560 0.837640190 C25 C 0.565693450 0.943501230 0.973581580 C26 C 0.547099920 0.963470810 1.211715940 C27 C 0.109985310 1.028868110 0.544719480 C28 C 0.438622460 0.694636750 0.633890930 C29 C 0.659982680 0.971924050 1.118117340 N1 N 0.007195610 0.991171280 0.735741330 N2 N 0.268830800 0.725106130 0.806751960 N3 N 0.445046140 0.945843500 1.192224790 H1 H 0.159539070 0.881835470 0.984193090 H2 H -0.073733510 0.985337240 0.809433740 H3 H 0.165318430 0.797503190 0.938121280 H4 H 0.187221510 0.719961230 0.880257560 H5 H 0.568711920 0.823105730 0.574804240 H6 H 0.030296250 0.934795670 0.901463180 H7 H 0.546588360 0.908252490 0.636487530 H8 H 0.256250900 0.911404980 1.137029920 H9 H 0.430620430 0.963534510 0.537326380 H10 H 0.661707020 0.939598630 0.778236540 H11 H 0.362988130 0.940129140 1.264742710 H12 H 0.738965910 0.985889450 1.136522530 H13 H 0.483693720 0.666125890 0.578118080 H14 H 0.104735750 1.051548340 0.475304940 H15 H 0.281952400 0.658052890 0.762093710 H16 H -0.087931060 1.034238970 0.661735260 H17 H 0.531120560 0.970157960 1.307135080 O1 O 0.331025310 1.016267810 0.435219680 O2 O 0.779797270 0.969810750 0.903090900 O3 O 0.599193970 0.743551950 0.507997290 #END data_TH1_02790 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,1/2+y,1/2-z 4 1/2-x,-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,1/2-y,1/2+z 8 1/2+x,+y,1/2-z _cell_length_a 21.0928 _cell_length_b 15.5552 _cell_length_c 18.3558 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.694892950 0.518666770 0.131660030 C2 C 0.602727720 0.167534940 0.123637420 C3 C 0.816755110 0.515987720 -0.057062670 C4 C 0.600314630 0.412509510 0.133494750 C5 C 0.579750610 0.326296340 0.131387200 C6 C 0.807850060 0.641997010 -0.164552330 C7 C 0.780102310 0.457138180 0.057191340 C8 C 0.860296500 0.511066590 -0.120639570 C9 C 0.623851270 0.258699840 0.125900040 C10 C 0.771904800 0.582584300 -0.050867280 C11 C 0.494351780 0.223874140 0.132737230 C12 C 0.688917310 0.278295690 0.122526340 C13 C 0.741686090 0.517067040 0.195167210 C14 C 0.730858880 0.586625720 0.009664650 C15 C 0.777367210 0.394904080 0.121495310 C16 C 0.709074280 0.362401640 0.124573270 C17 C 0.789253700 0.562850740 0.307514590 C18 C 0.664292170 0.429679040 0.130096520 C19 C 0.742645560 0.573217250 0.253155130 C20 C 0.735278990 0.524360380 0.062750500 C21 C 0.883537520 0.484606390 0.359698650 C22 C 0.820126940 0.453298760 -0.001925770 C23 C 0.831965370 0.439816100 0.242789280 C24 C 0.786512120 0.449838650 0.189681320 C25 C 0.834166380 0.496172250 0.302707140 C26 C 0.836159270 0.609815860 0.420103260 C27 C 0.852003110 0.579727880 -0.173819780 C28 C 0.534245110 0.155924040 0.127505330 C29 C 0.880690670 0.547103750 0.418764280 N1 N 0.768696590 0.644183110 -0.105215240 N2 N 0.515749030 0.306815310 0.134680030 N3 N 0.791540390 0.618217930 0.366539040 H1 H 0.660319770 0.570547580 0.135917630 H2 H 0.736569870 0.691778150 -0.100670370 H3 H 0.565892930 0.464206150 0.137733130 H4 H 0.484277060 0.355283960 0.138600760 H5 H 0.721658410 0.224811720 0.118314030 H6 H 0.696413850 0.638290960 0.013928500 H7 H 0.811887580 0.343101740 0.117238210 H8 H 0.708203800 0.624891180 0.257377100 H9 H 0.855163430 0.402874730 -0.008301900 H10 H 0.867205270 0.389153650 0.240676250 H11 H 0.759357890 0.665883730 0.369868130 H12 H 0.915367230 0.542145950 0.461965170 H13 H 0.515850840 0.091043690 0.126087340 H14 H 0.882279070 0.579758920 -0.221373800 H15 H 0.443350410 0.216513670 0.135678910 H16 H 0.800996390 0.693516150 -0.203463930 H17 H 0.833299870 0.656812560 0.463523000 O1 O 0.899708190 0.453500070 -0.127043100 O2 O 0.923123240 0.426889210 0.356478740 O3 O 0.640436760 0.107698480 0.118841190 #END data_TH1_02791 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 +x,-y,1/2+z _cell_length_a 11.2308 _cell_length_b 11.0819 _cell_length_c 22.1345 _cell_angle_alpha 90.0 _cell_angle_beta 95.6131 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.833726790 0.208804910 0.657015090 C2 C 1.289617460 0.383985550 0.590405550 C3 C 0.945465650 -0.132196190 0.737738140 C4 C 0.991151530 0.379929270 0.659214010 C5 C 1.102484130 0.419279270 0.642171930 C6 C 0.884378250 -0.199011180 0.852133850 C7 C 0.936962660 0.013853600 0.656430260 C8 C 0.987031260 -0.251123180 0.762768400 C9 C 1.172077460 0.343472430 0.608638420 C10 C 0.876755270 -0.054542780 0.770771800 C11 C 1.252688230 0.573985970 0.642365620 C12 C 1.129030240 0.227566430 0.592289330 C13 C 0.768838580 0.172081710 0.595901600 C14 C 0.837805200 0.058019670 0.746589350 C15 C 0.960643440 0.066940050 0.595044420 C16 C 1.020393150 0.189006860 0.608884920 C17 C 0.608351330 0.164938470 0.515894740 C18 C 0.951385500 0.266035120 0.642554480 C19 C 0.655448730 0.207139610 0.573421520 C20 C 0.868006240 0.090981270 0.690074310 C21 C 0.627307780 0.043067760 0.421158330 C22 C 0.974895740 -0.095977590 0.680103630 C23 C 0.791632800 0.053905770 0.506065710 C24 C 0.837742950 0.095000480 0.562205090 C25 C 0.676030420 0.088143720 0.481874150 C26 C 0.446494290 0.159033090 0.436334570 C27 C 0.950631560 -0.277854180 0.822757970 C28 C 1.323948740 0.505643490 0.610142230 C29 C 0.506819230 0.085055520 0.401320170 N1 N 0.847936290 -0.090430510 0.827479230 N2 N 1.145092410 0.533283940 0.658208290 N3 N 0.494608670 0.198470410 0.491973860 H1 H 0.780526650 0.268272250 0.682995350 H2 H 0.798762340 -0.034725780 0.851036100 H3 H 0.938133630 0.439133010 0.685093960 H4 H 1.095151390 0.587371980 0.682205560 H5 H 1.184732900 0.171392850 0.566483020 H6 H 0.784812380 0.117283260 0.772451340 H7 H 1.013768020 0.007559450 0.569107670 H8 H 0.602477860 0.266368050 0.599313250 H9 H 1.027893190 -0.157801900 0.655824050 H10 H 0.841442870 -0.005302380 0.478754250 H11 H 0.446339650 0.253425020 0.516395360 H12 H 0.466301600 0.055398320 0.357494300 H13 H 1.408604800 0.540413410 0.598306680 H14 H 0.978095740 -0.363078700 0.843476120 H15 H 1.276676590 0.664552140 0.657414470 H16 H 0.856492630 -0.217292310 0.896714350 H17 H 0.356932020 0.191157880 0.422362020 O1 O 1.047039620 -0.320083340 0.734679630 O2 O 0.684895620 -0.023978610 0.390805370 O3 O 1.351630870 0.319218450 0.561182730 #END data_TH1_02792 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,+y,1/2-z 4 1/2-x,1/2-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,-y,1/2+z 8 1/2+x,1/2+y,1/2-z _cell_length_a 21.5465 _cell_length_b 24.1276 _cell_length_c 16.0183 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.152426250 0.447131540 0.294188610 C2 C 0.050673240 0.339438530 0.587507330 C3 C 0.332558640 0.369292040 0.285820280 C4 C 0.062759420 0.392570360 0.363762090 C5 C 0.039601910 0.366805860 0.436370390 C6 C 0.377452480 0.320676160 0.139962990 C7 C 0.250857510 0.418443160 0.357782720 C8 C 0.395077700 0.343212100 0.287453210 C9 C 0.074614300 0.366474150 0.510549270 C10 C 0.296544960 0.369610990 0.212514100 C11 C -0.041724630 0.316064150 0.505160060 C12 C 0.133198310 0.392250140 0.511341380 C13 C 0.166893310 0.505437300 0.325868170 C14 C 0.237324120 0.394468890 0.211676250 C15 C 0.218061340 0.447089780 0.430496500 C16 C 0.155875400 0.417414460 0.440534390 C17 C 0.165895770 0.604961000 0.326508450 C18 C 0.120240720 0.417454590 0.366452210 C19 C 0.148558490 0.554369130 0.289126820 C20 C 0.215169000 0.418480560 0.283747970 C21 C 0.219958130 0.658644530 0.440246480 C22 C 0.308649040 0.394164180 0.358483260 C23 C 0.219430010 0.554864490 0.436327280 C24 C 0.202554240 0.505447290 0.399927950 C25 C 0.201398950 0.605550660 0.400259710 C26 C 0.164321070 0.704625280 0.325921890 C27 C 0.414423370 0.318944560 0.208298240 C28 C -0.010447800 0.314267400 0.578456190 C29 C 0.198396460 0.708097030 0.396783290 N1 N 0.320197060 0.345100030 0.141103530 N2 N -0.018028580 0.341394880 0.435774160 N3 N 0.148224140 0.654906510 0.291151360 H1 H 0.124913410 0.447146730 0.237047930 H2 H 0.294349030 0.345376870 0.088720740 H3 H 0.035370530 0.392593490 0.306831920 H4 H -0.042999810 0.341679320 0.382627500 H5 H 0.159003810 0.391272500 0.569415040 H6 H 0.209902680 0.394493790 0.154774370 H7 H 0.245534520 0.447070580 0.487549090 H8 H 0.121157310 0.554369750 0.232207340 H9 H 0.337518420 0.393228380 0.413887610 H10 H 0.246742450 0.556726450 0.493090130 H11 H 0.122822260 0.654386840 0.238379270 H12 H 0.210390810 0.748063790 0.422756230 H13 H -0.030444770 0.293903670 0.632257630 H14 H 0.459495850 0.299308080 0.205409330 H15 H -0.087173000 0.297608140 0.497250480 H16 H 0.391028910 0.302877030 0.080629810 H17 H 0.147891640 0.740898630 0.292769270 O1 O 0.427180550 0.342494330 0.350749080 O2 O 0.250919270 0.660029630 0.504538330 O3 O 0.080502510 0.338691140 0.652783940 #END data_TH1_02793 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 -x,-y,-z 4 +x,-y,1/2+z _cell_length_a 11.3946 _cell_length_b 14.3334 _cell_length_c 24.9229 _cell_angle_alpha 90.0 _cell_angle_beta 114.5671 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.791309250 0.744027950 0.997009810 C2 C 0.339416790 0.578998610 1.010274160 C3 C 0.638870160 1.015351550 0.928127320 C4 C 0.688601420 0.656742330 1.057829390 C5 C 0.576595930 0.617386980 1.059328700 C6 C 0.768184820 1.178505820 0.981235700 C7 C 0.628679090 0.846999540 0.926053160 C8 C 0.580696050 1.106493690 0.901994550 C9 C 0.458168650 0.620272390 1.009219140 C10 C 0.756593780 1.010933930 0.978552540 C11 C 0.474504940 0.536504700 1.113034460 C12 C 0.452930190 0.663062450 0.957451800 C13 C 0.797157870 0.694695420 0.943842780 C14 C 0.810883280 0.924120620 1.002954790 C15 C 0.573597070 0.750289380 0.903792210 C16 C 0.562148020 0.701512860 0.955908340 C17 C 0.892452470 0.608090200 0.889617750 C18 C 0.680470980 0.698136570 1.006537880 C19 C 0.903186450 0.650421400 0.942531190 C20 C 0.746961590 0.843542370 0.976700590 C21 C 0.762776700 0.566553490 0.782803350 C22 C 0.575838820 0.931793020 0.902295580 C23 C 0.668600340 0.656711130 0.841573310 C24 C 0.678900550 0.698069020 0.893177450 C25 C 0.775249620 0.610943350 0.838851200 C26 C 0.989834670 0.521323770 0.836146130 C27 C 0.655386060 1.187636980 0.932851350 C28 C 0.357714360 0.536917120 1.066441800 C29 C 0.880035140 0.521537810 0.785797770 N1 N 0.818397430 1.093282200 1.003877610 N2 N 0.581448020 0.575250280 1.110214360 N3 N 0.997246610 0.563008080 0.886805090 H1 H 0.882571820 0.741406860 1.036087160 H2 H 0.902622950 1.089957160 1.039955710 H3 H 0.779524320 0.654149230 1.096743990 H4 H 0.666285830 0.573269840 1.146017890 H5 H 0.360317870 0.664148290 0.919638360 H6 H 0.901785520 0.921475880 1.041878490 H7 H 0.482469940 0.752912930 0.864775580 H8 H 0.994079240 0.647828650 0.981461950 H9 H 0.485380870 0.937564420 0.863514320 H10 H 0.579754750 0.657687740 0.801735980 H11 H 1.081015110 0.561052540 0.923182970 H12 H 0.877231570 0.487947020 0.746423530 H13 H 0.274898660 0.505684720 1.070059040 H14 H 0.618170000 1.256053780 0.916003190 H15 H 0.489964080 0.505569110 1.155101420 H16 H 0.825004220 1.237964630 1.004739750 H17 H 1.077876180 0.488245270 0.839213740 O1 O 0.478125440 1.111808120 0.858056380 O2 O 0.661438000 0.568308120 0.738062710 O3 O 0.235248940 0.580834860 0.967053400 #END data_TH1_02794 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,-y,1/2-z 3 -x,1/2+y,1/2-z 4 1/2-x,1/2-y,+z 5 -x,-y,-z 6 1/2-x,+y,1/2+z 7 +x,1/2-y,1/2+z 8 1/2+x,1/2+y,-z _cell_length_a 18.3535 _cell_length_b 16.2308 _cell_length_c 22.1438 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.388632540 0.042683300 0.266674150 C2 C 0.123844420 -0.139912970 0.216534140 C3 C 0.535110670 -0.159087730 0.303270360 C4 C 0.278797500 0.014319970 0.196248710 C5 C 0.214709260 -0.031348590 0.185646630 C6 C 0.670022970 -0.171110350 0.246130050 C7 C 0.422016740 -0.085720980 0.318083480 C8 C 0.582842570 -0.230309960 0.318073890 C9 C 0.191339110 -0.091376050 0.227228210 C10 C 0.557146260 -0.098799510 0.261392310 C11 C 0.111375100 -0.061107120 0.122530190 C12 C 0.232863790 -0.105289890 0.279668640 C13 C 0.373984300 0.078458510 0.329318050 C14 C 0.511446520 -0.031513120 0.247704030 C15 C 0.346620450 -0.067923800 0.344236530 C16 C 0.295429830 -0.060778520 0.290089680 C17 C 0.365479840 0.182840220 0.405849520 C18 C 0.318289820 -0.000672160 0.247969280 C19 C 0.381224260 0.159836930 0.345850330 C20 C 0.444804790 -0.025602940 0.275945720 C21 C 0.325940300 0.147168290 0.511680570 C22 C 0.466693460 -0.151349320 0.331389560 C23 C 0.335808740 0.040961730 0.430023650 C24 C 0.351155290 0.018397090 0.371484820 C25 C 0.342696350 0.123641150 0.448283410 C26 C 0.357353390 0.288354560 0.481798680 C27 C 0.652137560 -0.231157430 0.285933710 C28 C 0.085901210 -0.119662590 0.160652960 C29 C 0.335221250 0.234536270 0.524794060 N1 N 0.624505200 -0.106581900 0.233790840 N2 N 0.173741920 -0.017805770 0.134073210 N3 N 0.372215990 0.264157390 0.423951080 H1 H 0.406245480 0.089046610 0.234158850 H2 H 0.640162520 -0.063371860 0.203841030 H3 H 0.296361930 0.060505230 0.163871840 H4 H 0.190567910 0.025172030 0.104380360 H5 H 0.213416160 -0.151925920 0.310782980 H6 H 0.528967460 0.014682930 0.215319170 H7 H 0.329037020 -0.114221750 0.376700090 H8 H 0.398773980 0.206002030 0.313452540 H9 H 0.451328500 -0.198780900 0.363413600 H10 H 0.318160170 -0.003120790 0.463763880 H11 H 0.388527300 0.306413200 0.393513510 H12 H 0.323888640 0.255586570 0.570173320 H13 H 0.036377690 -0.152871850 0.150249920 H14 H 0.689333100 -0.281430670 0.294725890 H15 H 0.083931660 -0.045212580 0.080821130 H16 H 0.721242670 -0.170697800 0.221831050 H17 H 0.364552210 0.353471850 0.490692360 O1 O 0.564604110 -0.283523470 0.354446510 O2 O 0.306023630 0.096464340 0.549351220 O3 O 0.102576290 -0.192534590 0.252232790 #END data_TH1_02795 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 3/4-y,1/4+x,1/4+z 3 -x,1/2-y,+z 4 1/4+y,1/4-x,1/4+z 5 1/2+x,1/2+y,1/2+z 6 1/4-y,3/4+x,3/4+z 7 1/2-x,-y,1/2+z 8 3/4+y,3/4-x,3/4+z 9 -x,-y,-z 10 1/4+y,3/4-x,3/4-z 11 +x,1/2+y,-z 12 3/4-y,3/4+x,3/4-z 13 1/2-x,1/2-y,1/2-z 14 3/4+y,1/4-x,1/4-z 15 1/2+x,+y,1/2-z 16 1/4-y,1/4+x,1/4-z _cell_length_a 18.2232 _cell_length_b 18.2232 _cell_length_c 29.1622 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.252434250 0.230509760 0.584087490 C2 C 0.496247230 0.129264190 0.473029560 C3 C 0.071670080 0.159131180 0.499630560 C4 C 0.374518480 0.158425650 0.577901580 C5 C 0.432881210 0.134846020 0.549784610 C6 C -0.043999210 0.077592840 0.535909920 C7 C 0.187140080 0.221723200 0.510754450 C8 C 0.011160410 0.136387420 0.468511530 C9 C 0.434980110 0.153807100 0.503015600 C10 C 0.070981640 0.140147150 0.546412180 C11 C 0.546402920 0.068898360 0.541405270 C12 C 0.377927970 0.196713970 0.484612680 C13 C 0.253820180 0.313432280 0.576450300 C14 C 0.128647320 0.162017900 0.575608870 C15 C 0.255018600 0.266294980 0.497746150 C16 C 0.320920880 0.219774240 0.512002620 C17 C 0.255135460 0.440932080 0.597242480 C18 C 0.319479620 0.200353820 0.558917050 C19 C 0.253765330 0.366375690 0.610143480 C20 C 0.185774910 0.202299050 0.557668920 C21 C 0.257995290 0.539519710 0.536639130 C22 C 0.130808670 0.200331930 0.482309700 C23 C 0.256564700 0.405711770 0.517018190 C24 C 0.255224720 0.332917180 0.529545660 C25 C 0.256543300 0.461077230 0.550657350 C26 C 0.256414180 0.568291720 0.618835470 C27 C -0.046691130 0.094015840 0.490644340 C28 C 0.551730990 0.085200080 0.496213790 C29 C 0.257803440 0.591364700 0.574693930 N1 N 0.012710750 0.099595680 0.563358700 N2 N 0.489094640 0.092601110 0.567795990 N3 N 0.255110370 0.495537990 0.630270850 H1 H 0.251349350 0.215505770 0.620280910 H2 H 0.012330150 0.086074010 0.596843230 H3 H 0.373415410 0.143490940 0.613954300 H4 H 0.487479110 0.079095000 0.601268590 H5 H 0.381145080 0.210371700 0.448490100 H6 H 0.127590050 0.147085240 0.611662500 H7 H 0.256099150 0.281271110 0.461606590 H8 H 0.252679550 0.351412030 0.646191720 H9 H 0.129710410 0.214063620 0.446148640 H10 H 0.257660990 0.423019080 0.481461420 H11 H 0.254100910 0.480998390 0.663583290 H12 H 0.258807190 0.649329470 0.566751260 H13 H 0.597759040 0.065625720 0.476249080 H14 H -0.092312170 0.075805600 0.469829050 H15 H 0.587080380 0.036251550 0.559218820 H16 H -0.086456830 0.046179900 0.552951110 H17 H 0.256250590 0.605985200 0.647555030 O1 O 0.010767280 0.152379330 0.427623880 O2 O 0.259211340 0.558199310 0.496205360 O3 O 0.499056340 0.145203060 0.432170800 #END data_TH1_02796 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 17.3864 _cell_length_b 17.3279 _cell_length_c 22.3681 _cell_angle_alpha 90.0 _cell_angle_beta 105.2725 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.273294680 0.850626840 0.737535590 C2 C 0.402509240 0.938868150 0.533421660 C3 C 0.054536400 0.742247470 0.635845200 C4 C 0.391621600 0.850985710 0.687371240 C5 C 0.420891480 0.873461160 0.636895310 C6 C 0.011700650 0.595616960 0.667020870 C7 C 0.148217520 0.848113380 0.655165810 C8 C -0.021759370 0.708421230 0.598777350 C9 C 0.372294380 0.914851630 0.586901810 C10 C 0.104367200 0.701525360 0.685647230 C11 C 0.528083690 0.876075520 0.587462990 C12 C 0.293892640 0.933571210 0.587925310 C13 C 0.245073900 0.927589710 0.757483750 C14 C 0.176578970 0.734166830 0.720487730 C15 C 0.182259280 0.927084640 0.645699510 C16 C 0.265223380 0.911680190 0.637149640 C17 C 0.232543830 1.028965540 0.827512380 C18 C 0.314650150 0.870138640 0.687063360 C19 C 0.263664850 0.956635270 0.816872550 C20 C 0.197710870 0.806606050 0.705067560 C21 C 0.150049780 1.147287570 0.788913550 C22 C 0.077757720 0.816165120 0.621214190 C23 C 0.165290820 1.039751670 0.718080750 C24 C 0.195607890 0.969164450 0.707609840 C25 C 0.183215420 1.070955730 0.778257100 C26 C 0.220796360 1.129793470 0.898462430 C27 C -0.038892530 0.631666410 0.618616620 C28 C 0.484505330 0.915932180 0.537976220 C29 C 0.173045660 1.173086890 0.853193530 N1 N 0.081358080 0.628792510 0.699934420 N2 N 0.498014980 0.855105570 0.635751950 N3 N 0.250074240 1.059815560 0.886683650 H1 H 0.311455320 0.818572950 0.776031480 H2 H 0.117104130 0.599758370 0.735588560 H3 H 0.429611670 0.819054960 0.725724490 H4 H 0.532681190 0.825482740 0.671571050 H5 H 0.257995320 0.965464110 0.548738160 H6 H 0.214608860 0.702259960 0.758836340 H7 H 0.144154560 0.959084650 0.607259340 H8 H 0.301673150 0.924690050 0.855207730 H9 H 0.038084910 0.846016330 0.582614280 H10 H 0.127146450 1.073498000 0.681166570 H11 H 0.285381600 1.029670510 0.921858410 H12 H 0.150822390 1.228228290 0.863991930 H13 H 0.509992690 0.931678890 0.500487310 H14 H -0.093565590 0.603888410 0.593485700 H15 H 0.589080940 0.858546610 0.591665710 H16 H -0.000015620 0.538604060 0.682431330 H17 H 0.238515320 1.148003280 0.946469090 O1 O -0.066009960 0.742998610 0.555177340 O2 O 0.106912890 1.184773100 0.746585910 O3 O 0.361060100 0.974962010 0.489386930 #END data_TH1_02797 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 1/2-x,1/2+y,-z 4 -x,-y,+z _cell_length_a 11.1239 _cell_length_b 30.8729 _cell_length_c 9.0931 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.185424990 0.866837170 0.552873670 C2 C 0.360631170 0.918620240 1.127261300 C3 C -0.155353150 0.933517080 0.549462970 C4 C 0.355813960 0.899166100 0.712955510 C5 C 0.395193210 0.911367370 0.854403600 C6 C -0.223359110 0.986013520 0.314334860 C7 C -0.008813550 0.886267480 0.662091920 C8 C -0.274163260 0.955516830 0.555666070 C9 C 0.320080180 0.905876580 0.977561530 C10 C -0.078394480 0.938901950 0.427968330 C11 C 0.549255310 0.941121230 1.010035170 C12 C 0.204840230 0.888007920 0.957697620 C13 C 0.149648260 0.819601930 0.577141110 C14 C 0.034063510 0.917878390 0.423242940 C15 C 0.044849620 0.856355790 0.778714520 C16 C 0.166253170 0.876082610 0.819725690 C17 C 0.143615160 0.743097530 0.530033660 C18 C 0.242581020 0.881767040 0.696969100 C19 C 0.184901280 0.784845870 0.492589700 C20 C 0.067613650 0.891947720 0.539426620 C21 C 0.023416370 0.693084710 0.692480770 C22 C -0.118543770 0.906810730 0.666511100 C23 C 0.033065980 0.773111700 0.736216440 C24 C 0.073268030 0.813882020 0.699830750 C25 C 0.067524890 0.736956050 0.651931850 C26 C 0.138809960 0.666580270 0.480823370 C27 C -0.301548880 0.982210760 0.427782610 C28 C 0.481560830 0.936710590 1.132934580 C29 C 0.065541510 0.658447690 0.596538830 N1 N -0.114862580 0.965205100 0.312947450 N2 N 0.508543230 0.928969940 0.874286970 N3 N 0.177366620 0.707456320 0.447283450 H1 H 0.244351740 0.871232820 0.458201420 H2 H -0.059654460 0.969011570 0.226123470 H3 H 0.414479350 0.903540190 0.618624790 H4 H 0.562135440 0.932871870 0.786008820 H5 H 0.149191580 0.884205810 1.054703760 H6 H 0.092788730 0.922247370 0.328965070 H7 H -0.013991250 0.851970110 0.873242390 H8 H 0.243591100 0.789235840 0.398290200 H9 H -0.179840270 0.903330470 0.758428270 H10 H -0.025584310 0.767303350 0.829353340 H11 H 0.231816060 0.711925920 0.360107430 H12 H 0.036573560 0.625741990 0.620222850 H13 H 0.516320120 0.946631990 1.238785310 H14 H -0.386724470 0.999092200 0.425632770 H15 H 0.639275300 0.954482950 1.012088790 H16 H -0.242132430 1.005690830 0.218422890 H17 H 0.171023460 0.641272160 0.408342250 O1 O -0.342522100 0.951241240 0.660635330 O2 O -0.043006070 0.687062570 0.798319160 O3 O 0.296463270 0.914104690 1.236006100 #END data_TH1_02798 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,+z 3 1/4-x,1/4+y,1/4+z 4 1/4+x,1/4-y,1/4+z 5 +x,1/2+y,1/2+z 6 -x,1/2-y,1/2+z 7 1/4-x,3/4+y,3/4+z 8 1/4+x,3/4-y,3/4+z 9 1/2+x,+y,1/2+z 10 1/2-x,-y,1/2+z 11 3/4-x,1/4+y,3/4+z 12 3/4+x,1/4-y,3/4+z 13 1/2+x,1/2+y,+z 14 1/2-x,1/2-y,+z 15 3/4-x,3/4+y,1/4+z 16 3/4+x,3/4-y,1/4+z _cell_length_a 28.2054 _cell_length_b 31.4775 _cell_length_c 19.2511 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.472978080 0.171638760 0.379071530 C2 C 0.595190110 0.236417260 0.161187100 C3 C 0.426834830 0.054813510 0.283399270 C4 C 0.554383860 0.202020560 0.341574480 C5 C 0.583015360 0.217588150 0.287197690 C6 C 0.432582760 -0.022580700 0.353265390 C7 C 0.439589640 0.130688330 0.282358930 C8 C 0.410266720 0.015796790 0.247242170 C9 C 0.565329430 0.220053050 0.218950150 C10 C 0.445059530 0.052989250 0.351395640 C11 C 0.657666250 0.245928850 0.248520200 C12 C 0.518576380 0.206742450 0.205623960 C13 C 0.429337420 0.200172490 0.373411680 C14 C 0.460662460 0.090190240 0.385187070 C15 C 0.439445320 0.175867550 0.253379160 C16 C 0.490581570 0.191538270 0.258630330 C17 C 0.367981470 0.247195520 0.413002260 C18 C 0.508775860 0.189231780 0.326935280 C19 C 0.408294860 0.222137390 0.427042930 C20 C 0.457814180 0.128415470 0.350649220 C21 C 0.306969030 0.276094260 0.329809910 C22 C 0.424375620 0.094347180 0.249460510 C23 C 0.371750900 0.226959970 0.291525080 C24 C 0.411098050 0.202485520 0.305132780 C25 C 0.349462450 0.249773410 0.345242490 C26 C 0.306833040 0.294240000 0.453774680 C27 C 0.414702580 -0.023030570 0.287972530 C28 C 0.642845130 0.249125230 0.181803430 C29 C 0.287252450 0.298088290 0.389842340 N1 N 0.447437250 0.014038120 0.384661790 N2 N 0.629042540 0.230700760 0.300151140 N3 N 0.345969580 0.269677970 0.465762580 H1 H 0.487035730 0.169864260 0.431760590 H2 H 0.460489290 0.012806860 0.433314440 H3 H 0.568372890 0.200246470 0.394063740 H4 H 0.641625060 0.228906920 0.349022060 H5 H 0.506018740 0.209036690 0.152538460 H6 H 0.474667640 0.088437990 0.437669110 H7 H 0.425410430 0.177636220 0.200768630 H8 H 0.422304400 0.220360740 0.479520230 H9 H 0.410167740 0.094682620 0.197143860 H10 H 0.356628750 0.229606570 0.239939820 H11 H 0.359280380 0.267786870 0.514207730 H12 H 0.256275500 0.317767970 0.382026380 H13 H 0.666340450 0.261303250 0.142118940 H14 H 0.403250840 -0.052528460 0.264552510 H15 H 0.692931890 0.255215700 0.264818230 H16 H 0.436149520 -0.051099450 0.384315510 H17 H 0.292684900 0.310333500 0.498982090 O1 O 0.394277540 0.016726740 0.187959020 O2 O 0.290277540 0.278742830 0.271083660 O3 O 0.580424620 0.238801410 0.101334040 #END data_TH1_02799 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -y,+x,1/2+z 3 -x,-y,+z 4 +y,-x,1/2+z _cell_length_a 13.4583 _cell_length_b 13.4583 _cell_length_c 14.7199 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.304224640 0.784358190 0.997858790 C2 C 0.721786840 0.857543190 1.068555250 C3 C 0.326144560 0.508028780 0.850709420 C4 C 0.444202450 0.825849950 1.112483740 C5 C 0.546302400 0.843211660 1.126955810 C6 C 0.212427990 0.343095810 0.898789980 C7 C 0.372715160 0.678900210 0.877270670 C8 C 0.337500900 0.415172400 0.796952570 C9 C 0.613952050 0.839357160 1.054121530 C10 C 0.259614130 0.513167160 0.924334540 C11 C 0.680161580 0.881482910 1.229374300 C12 C 0.578309330 0.817885290 0.966417240 C13 C 0.280221610 0.859803690 0.923490260 C14 C 0.249435700 0.601611340 0.974830160 C15 C 0.427730230 0.776788350 0.862088830 C16 C 0.478685950 0.800916170 0.952165690 C17 C 0.190840770 0.991493590 0.849740250 C18 C 0.411537560 0.805017650 1.025898980 C19 C 0.202711380 0.926594400 0.924149990 C20 C 0.305629310 0.683068280 0.951047780 C21 C 0.245339550 1.056276480 0.696988510 C22 C 0.382548340 0.592516060 0.828060710 C23 C 0.335598300 0.919136340 0.777135120 C24 C 0.347296010 0.855734010 0.849698710 C25 C 0.257112090 0.988209660 0.775832080 C26 C 0.100218140 1.123422540 0.777091300 C27 C 0.274989190 0.333200030 0.827285520 C28 C 0.749078770 0.878897270 1.162362310 C29 C 0.161266320 1.124111080 0.703943210 N1 N 0.204209230 0.429900890 0.946463960 N2 N 0.581599860 0.864336070 1.213193530 N3 N 0.113665910 1.059540190 0.848264630 H1 H 0.252452490 0.787526960 1.054773890 H2 H 0.156649210 0.433744530 0.999169790 H3 H 0.392608720 0.828996090 1.169156900 H4 H 0.533063340 0.867050900 1.265209410 H5 H 0.632280510 0.815449390 0.911798650 H6 H 0.197876290 0.604802040 1.031527430 H7 H 0.479425650 0.773616580 0.805261330 H8 H 0.151151640 0.929726950 0.980849640 H9 H 0.433093400 0.586155650 0.771019710 H10 H 0.385330080 0.918467110 0.719210330 H11 H 0.066334210 1.061759830 0.901219830 H12 H 0.148663400 1.175565730 0.648692200 H13 H 0.826520260 0.892785750 1.177335400 H14 H 0.279813170 0.263528650 0.790933190 H15 H 0.699023920 0.897229440 1.299447330 H16 H 0.165421690 0.283041310 0.922307370 H17 H 0.037398240 1.173250510 0.783461750 O1 O 0.395122770 0.409200220 0.732543690 O2 O 0.302318330 1.054544770 0.631893180 O3 O 0.781949760 0.854485110 1.005942900 #END data_TH1_02800 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 -x,-y,-z 4 +x,-y,1/2+z _cell_length_a 22.3927 _cell_length_b 13.255 _cell_length_c 12.9698 _cell_angle_alpha 90.0 _cell_angle_beta 91.9715 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.683493030 0.298863800 0.984722280 C2 C 0.595564710 0.067319720 0.631751300 C3 C 0.578325690 0.569310310 0.942379800 C4 C 0.639569300 0.132129330 0.910736860 C5 C 0.618512680 0.078276040 0.823059650 C6 C 0.513726540 0.650611500 1.102444690 C7 C 0.644220190 0.440054860 0.880688190 C8 C 0.543051400 0.662739710 0.922301570 C9 C 0.617664890 0.123367830 0.724769900 C10 C 0.579324230 0.522486970 1.039824110 C11 C 0.577620350 -0.074082900 0.748811890 C12 C 0.638150990 0.223171660 0.715071690 C13 C 0.745551020 0.331483540 0.952415950 C14 C 0.612937320 0.433920310 1.058003400 C15 C 0.682384690 0.383935290 0.803915310 C16 C 0.658715510 0.275848820 0.800559360 C17 C 0.851891920 0.353870850 0.968138990 C18 C 0.659331960 0.229677260 0.898820960 C19 C 0.798123930 0.319358810 1.009298220 C20 C 0.644842630 0.393789620 0.978903380 C21 C 0.908367800 0.436724070 0.826215040 C22 C 0.611390070 0.526495920 0.863087090 C23 C 0.797504680 0.411345550 0.814133040 C24 C 0.744983740 0.377712460 0.854184080 C25 C 0.851946650 0.400032710 0.870413200 C26 C 0.958390770 0.375548110 0.985509320 C27 C 0.510855950 0.699348730 1.010622070 C28 C 0.575615020 -0.035190430 0.652185060 C29 C 0.961547510 0.420545380 0.892096220 N1 N 0.546739090 0.564794320 1.117704920 N2 N 0.598311020 -0.019943260 0.832367840 N3 N 0.905535990 0.342850020 1.023351750 H1 H 0.683954990 0.263203530 1.060516360 H2 H 0.547518510 0.531165790 1.187369330 H3 H 0.640035370 0.096638520 0.986248030 H4 H 0.598954610 -0.052056460 0.902771590 H5 H 0.636914580 0.255732770 0.638359310 H6 H 0.613410620 0.398373760 1.133487540 H7 H 0.681918800 0.419543980 0.728236800 H8 H 0.798567980 0.283841350 1.084795390 H9 H 0.609695320 0.564355950 0.788960810 H10 H 0.799050770 0.447194510 0.739151320 H11 H 0.905392280 0.309798990 1.093262150 H12 H 1.004049760 0.445606720 0.864297860 H13 H 0.558996270 -0.079940470 0.587636810 H14 H 0.484330950 0.767096820 1.000970970 H15 H 0.563005170 -0.150072310 0.765487440 H16 H 0.490122370 0.676668890 1.168916640 H17 H 0.997408110 0.362884790 1.035521120 O1 O 0.541595920 0.704672420 0.837868780 O2 O 0.909343500 0.477194500 0.741163600 O3 O 0.594450870 0.105320640 0.545399750 #END data_TH1_02801 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 1/2-x,1/2+y,-z 4 -x,-y,+z _cell_length_a 24.3163 _cell_length_b 17.0913 _cell_length_c 10.95 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.797531680 0.321964130 0.602898240 C2 C 0.903476560 0.350750410 1.075274470 C3 C 0.638764020 0.235810360 0.716090170 C4 C 0.852440790 0.406066230 0.757308230 C5 C 0.877741270 0.410801700 0.872935710 C6 C 0.541657930 0.305525520 0.635696370 C7 C 0.738052130 0.231656490 0.716252960 C8 C 0.585482500 0.203020070 0.758782310 C9 C 0.876932390 0.346447090 0.953118000 C10 C 0.640496670 0.300595690 0.636831110 C11 C 0.928681420 0.485344500 1.020929290 C12 C 0.850473350 0.277115720 0.916335650 C13 C 0.825086570 0.249542150 0.548666100 C14 C 0.691255610 0.331198910 0.596911960 C15 C 0.795452280 0.202183850 0.749409130 C16 C 0.825756520 0.272388840 0.803519900 C17 C 0.872902940 0.172859420 0.398687290 C18 C 0.826870040 0.337443600 0.723867000 C19 C 0.849156630 0.244413030 0.435114770 C20 C 0.739214550 0.296735730 0.636653320 C21 C 0.896982200 0.031826300 0.439615850 C22 C 0.688472710 0.201864010 0.755116000 C23 C 0.847171730 0.114648800 0.592515340 C24 C 0.823972440 0.184437260 0.628219970 C25 C 0.872073120 0.107583670 0.477032100 C26 C 0.920795170 0.097134630 0.247177930 C27 C 0.537111020 0.243405340 0.711832340 C28 C 0.929390640 0.425668870 1.102302070 C29 C 0.921392960 0.032193390 0.318054800 N1 N 0.591510340 0.333880130 0.598583770 N2 N 0.903799630 0.478959730 0.909396440 N3 N 0.897432610 0.165729930 0.285088840 H1 H 0.798401240 0.372176870 0.541484000 H2 H 0.592846850 0.380231070 0.541870450 H3 H 0.853295910 0.456068890 0.696108650 H4 H 0.904325640 0.524936110 0.851880440 H5 H 0.850566160 0.228631770 0.980157880 H6 H 0.692141790 0.381213910 0.535739000 H7 H 0.794580350 0.152049370 0.810734890 H8 H 0.850012540 0.294438340 0.373960350 H9 H 0.685740530 0.152059410 0.816110180 H10 H 0.847205880 0.063327300 0.650682020 H11 H 0.897978870 0.212511510 0.229177880 H12 H 0.940198380 -0.021214950 0.285455340 H13 H 0.949419740 0.432536480 1.189838990 H14 H 0.497067180 0.222350770 0.739551540 H15 H 0.947714750 0.541412120 1.039378210 H16 H 0.506197630 0.336266750 0.599889170 H17 H 0.938720510 0.098523400 0.156645930 O1 O 0.583109710 0.146583170 0.827911620 O2 O 0.896662080 -0.025762630 0.506593920 O3 O 0.903200760 0.295292420 1.146500150 #END data_TH1_02802 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,1/2+z 3 1/2-x,1/2+y,1/2+z 4 1/2+x,1/2-y,+z _cell_length_a 22.6225 _cell_length_b 14.0152 _cell_length_c 10.853 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.333173680 0.889741350 0.740255970 C2 C 0.456152890 0.553968640 0.561877920 C3 C 0.425512290 0.933090920 1.083485800 C4 C 0.389502090 0.804023510 0.564450690 C5 C 0.419108450 0.721094920 0.524430460 C6 C 0.472559560 1.110371500 1.146253720 C7 C 0.372242370 0.834497810 0.938607040 C8 C 0.456787160 0.942880970 1.203332320 C9 C 0.425028450 0.641809840 0.603065000 C10 C 0.419592390 1.011245110 1.002986160 C11 C 0.471807920 0.637026710 0.365532130 C12 C 0.400962770 0.646358570 0.722485710 C13 C 0.273593840 0.849453500 0.781275420 C14 C 0.389838560 1.001149590 0.889575900 C15 C 0.343521460 0.744171590 0.887394230 C16 C 0.372054730 0.727238850 0.761704370 C17 C 0.167858440 0.837757450 0.793685310 C18 C 0.366414390 0.806358140 0.681812360 C19 C 0.218806860 0.883278160 0.747372670 C20 C 0.366604210 0.913555940 0.858614510 C21 C 0.119395510 0.710347230 0.922785570 C22 C 0.401294710 0.844484960 1.049261960 C23 C 0.229407010 0.726015710 0.906329710 C24 C 0.279181330 0.770357900 0.861223540 C25 C 0.172806380 0.758926980 0.873365500 C26 C 0.061881730 0.827358240 0.804817840 C27 C 0.479791480 1.038151920 1.227797210 C28 C 0.479032290 0.558377450 0.436470060 C29 C 0.063547950 0.751295410 0.881720850 N1 N 0.443472910 1.098353000 1.036915530 N2 N 0.442849250 0.716418320 0.406969270 N3 N 0.112099210 0.869992970 0.761415860 H1 H 0.328838420 0.950765090 0.678577930 H2 H 0.439184390 1.154178730 0.979175430 H3 H 0.385175560 0.864824770 0.503045650 H4 H 0.438564460 0.773234350 0.350861900 H5 H 0.406270330 0.584139340 0.780776590 H6 H 0.385509720 1.061913940 0.828110520 H7 H 0.347854480 0.683242740 0.948982000 H8 H 0.214504070 0.944067980 0.685941520 H9 H 0.406599110 0.785724610 1.113260480 H10 H 0.231718820 0.665188630 0.967833030 H11 H 0.108662670 0.926410370 0.704391480 H12 H 0.023031210 0.719136200 0.914488770 H13 H 0.502163290 0.496667580 0.401032800 H14 H 0.503027130 1.049919120 1.313554060 H15 H 0.488486210 0.641616150 0.272166450 H16 H 0.489335810 1.181612090 1.162823410 H17 H 0.020821340 0.858752430 0.773320800 O1 O 0.462424840 0.875589100 1.274763130 O2 O 0.122784270 0.641534480 0.992394000 O3 O 0.461791370 0.484109980 0.629073510 #END data_TH1_02803 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 11.0774 _cell_length_b 21.6761 _cell_length_c 29.168 _cell_angle_alpha 90.0 _cell_angle_beta 68.5587 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.031190480 0.611706170 0.386771570 C2 C -0.202075240 0.853171040 0.442259430 C3 C 0.296912760 0.612455530 0.464117470 C4 C -0.175492420 0.679026650 0.422043650 C5 C -0.228550380 0.738488850 0.435098570 C6 C 0.305792940 0.515018680 0.525175620 C7 C 0.203574580 0.658403570 0.409231810 C8 C 0.390960710 0.615793500 0.489631370 C9 C -0.147237910 0.790240260 0.428630510 C10 C 0.213874520 0.561394880 0.470449340 C11 C -0.416013590 0.803936080 0.467535710 C12 C -0.011921740 0.781867930 0.408917210 C13 C 0.120100180 0.621070810 0.333114910 C14 C 0.125080080 0.558712260 0.446066940 C15 C 0.183597760 0.706604860 0.374454220 C16 C 0.040034730 0.723867050 0.396156730 C17 C 0.212173540 0.599855510 0.246371540 C18 C -0.042710060 0.672284490 0.402837730 C19 C 0.123923380 0.584843830 0.293825040 C20 C 0.120735180 0.606858980 0.415907200 C21 C 0.388655650 0.667349230 0.189304890 C22 C 0.290181860 0.660941330 0.433057350 C23 C 0.289003080 0.687208470 0.280052600 C24 C 0.202937250 0.672624730 0.326394120 C25 C 0.295194660 0.651068580 0.239173720 C26 C 0.303033050 0.577754670 0.159617660 C27 C 0.388280200 0.562737700 0.520684630 C28 C -0.343333600 0.855580310 0.462263900 C29 C 0.385470690 0.626328630 0.150171510 N1 N 0.220718310 0.513750760 0.501040290 N2 N -0.361677630 0.746869200 0.454517660 N3 N 0.218494220 0.564370980 0.206073770 H1 H -0.032698330 0.571924770 0.391937130 H2 H 0.161212520 0.477259830 0.505516850 H3 H -0.239095540 0.639388760 0.427184300 H4 H -0.419675520 0.709774400 0.459116570 H5 H 0.048022480 0.822631070 0.404401290 H6 H 0.061422910 0.519096300 0.451201270 H7 H 0.247389420 0.746325660 0.369300270 H8 H 0.060278000 0.545219300 0.298983490 H9 H 0.355409590 0.699590950 0.428955660 H10 H 0.354204060 0.726317950 0.273286560 H11 H 0.159001000 0.527747120 0.211309290 H12 H 0.451229250 0.635710140 0.113007020 H13 H -0.389217840 0.900079310 0.472908910 H14 H 0.454453630 0.562384950 0.540267330 H15 H -0.521049080 0.804817500 0.482317820 H16 H 0.302402900 0.475215850 0.548067570 H17 H 0.299271390 0.546780390 0.131028630 O1 O 0.464148010 0.659921170 0.484597510 O2 O 0.461871660 0.711802780 0.182272680 O3 O -0.132807280 0.898866730 0.436916950 #END data_TH1_02804 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 17.0809 _cell_length_b 21.2431 _cell_length_c 19.3972 _cell_angle_alpha 90.0 _cell_angle_beta 105.359 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.482815980 1.252072210 0.938820560 C2 C 0.675512450 1.450842390 0.860347740 C3 C 0.378739820 1.170307570 0.731159160 C4 C 0.621181360 1.308941790 0.959071550 C5 C 0.666015500 1.357842610 0.938438720 C6 C 0.386017790 1.041180010 0.708052840 C7 C 0.410201650 1.258952710 0.811759090 C8 C 0.341556170 1.145365720 0.658190590 C9 C 0.628850890 1.399100060 0.882571390 C10 C 0.416877030 1.129937900 0.787612920 C11 C 0.792496660 1.412971180 0.954087440 C12 C 0.546143180 1.390905790 0.847455520 C13 C 0.411681540 1.288092710 0.953817930 C14 C 0.451925930 1.154103230 0.856597150 C15 C 0.412695410 1.327690430 0.835386960 C16 C 0.502290820 1.343203330 0.867518940 C17 C 0.317726280 1.319917750 1.019920260 C18 C 0.540347000 1.302100200 0.923712580 C19 C 0.384562090 1.283179300 1.014430360 C20 C 0.448312060 1.217897010 0.867982760 C21 C 0.208681440 1.400001050 0.969554430 C22 C 0.376023070 1.235282900 0.744464970 C23 C 0.308331120 1.365011570 0.903094110 C24 C 0.373552370 1.329188450 0.897641480 C25 C 0.279212170 1.361026070 0.964367100 C26 C 0.224254960 1.351102100 1.087033690 C27 C 0.348463720 1.077389430 0.651478620 C28 C 0.760466540 1.454230240 0.900853640 C29 C 0.184515470 1.391517840 1.035599790 N1 N 0.419458020 1.066017060 0.774355340 N2 N 0.747422250 1.366013260 0.972886280 N3 N 0.288930860 1.316090070 1.080151980 H1 H 0.512211370 1.220371670 0.982177320 H2 H 0.446775860 1.037217720 0.814828380 H3 H 0.650438420 1.277354030 1.002253850 H4 H 0.773891810 1.336435650 1.012843320 H5 H 0.519324070 1.423441620 0.804665030 H6 H 0.481212520 1.122544970 0.899799980 H7 H 0.383346470 1.359340060 0.792091960 H8 H 0.413852420 1.251595430 1.057605170 H9 H 0.346225160 1.265103770 0.699881490 H10 H 0.277358200 1.397094290 0.861274500 H11 H 0.316580440 1.286644230 1.119836440 H12 H 0.133536310 1.418563210 1.042625780 H13 H 0.797715630 1.490880820 0.887237360 H14 H 0.322603730 1.056329660 0.599677570 H15 H 0.855462040 1.414754610 0.984770810 H16 H 0.391739290 0.990613580 0.704096620 H17 H 0.207185460 1.344174010 1.136444310 O1 O 0.308050130 1.179795770 0.608264630 O2 O 0.174264850 1.436105600 0.921688980 O3 O 0.644215490 1.487287520 0.811753240 #END data_TH1_02805 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,+z 3 1/4-x,1/4+y,1/4+z 4 1/4+x,1/4-y,1/4+z 5 +x,1/2+y,1/2+z 6 -x,1/2-y,1/2+z 7 1/4-x,3/4+y,3/4+z 8 1/4+x,3/4-y,3/4+z 9 1/2+x,+y,1/2+z 10 1/2-x,-y,1/2+z 11 3/4-x,1/4+y,3/4+z 12 3/4+x,1/4-y,3/4+z 13 1/2+x,1/2+y,+z 14 1/2-x,1/2-y,+z 15 3/4-x,3/4+y,1/4+z 16 3/4+x,3/4-y,1/4+z _cell_length_a 16.666 _cell_length_b 52.5333 _cell_length_c 16.8355 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.677075000 0.614134520 0.341810260 C2 C 0.853435590 0.519463800 0.372127020 C3 C 0.450069510 0.585130160 0.258349480 C4 C 0.765247930 0.584125670 0.427125450 C5 C 0.807465310 0.560923160 0.432213600 C6 C 0.305987620 0.598957610 0.330525610 C7 C 0.594516170 0.588299980 0.252125750 C8 C 0.374052170 0.574403600 0.226436910 C9 C 0.809112990 0.543985060 0.367457880 C10 C 0.449814610 0.601907880 0.323530040 C11 C 0.889436490 0.532083900 0.507862030 C12 C 0.767969500 0.550515220 0.297367000 C13 C 0.713692050 0.626032460 0.267369940 C14 C 0.522259020 0.611967920 0.353292700 C15 C 0.679180780 0.583157130 0.221276300 C16 C 0.726731320 0.573152090 0.292295070 C17 C 0.775322160 0.658478440 0.187538020 C18 C 0.725560900 0.589992620 0.357758920 C19 C 0.743414810 0.650402570 0.260897730 C20 C 0.593419660 0.605131120 0.317613850 C21 C 0.810339010 0.650221670 0.044178160 C22 C 0.523750640 0.578500800 0.223154910 C23 C 0.746024890 0.617126770 0.130302520 C24 C 0.714856380 0.609212310 0.201854530 C25 C 0.776842110 0.641918250 0.121835140 C26 C 0.837005060 0.691248690 0.108666420 C27 C 0.302039020 0.582747960 0.268085790 C28 C 0.893411900 0.514965020 0.447833090 C29 C 0.840262760 0.676288720 0.043222970 N1 N 0.377211650 0.608396330 0.358043460 N2 N 0.847994910 0.554442470 0.501119390 N3 N 0.805684470 0.682865760 0.179025760 H1 H 0.676189330 0.627119510 0.392339020 H2 H 0.377169960 0.620404630 0.404675140 H3 H 0.764348290 0.597064780 0.477442720 H4 H 0.846731580 0.566589990 0.547381790 H5 H 0.770390250 0.537067240 0.248590090 H6 H 0.521405950 0.624902560 0.403622060 H7 H 0.680059990 0.570190740 0.170826430 H8 H 0.742518710 0.663332410 0.311238300 H9 H 0.521911770 0.565544260 0.173075240 H10 H 0.748060940 0.604842110 0.078607780 H11 H 0.804535560 0.694683240 0.226116060 H12 H 0.865402310 0.683476430 -0.011592450 H13 H 0.926691100 0.497440000 0.454999360 H14 H 0.244755340 0.575607610 0.247714880 H15 H 0.918747690 0.529075100 0.564514180 H16 H 0.253147360 0.605367760 0.362200710 H17 H 0.858935460 0.710657930 0.109092360 O1 O 0.373021540 0.559742490 0.169673750 O2 O 0.812180830 0.636070070 -0.013810630 O3 O 0.855566710 0.504438480 0.316329470 #END data_TH1_02806 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,-y,1/2-z 3 -x,1/2+y,1/2-z 4 1/2-x,1/2-y,+z 5 -x,-y,-z 6 1/2-x,+y,1/2+z 7 +x,1/2-y,1/2+z 8 1/2+x,1/2+y,-z _cell_length_a 11.9405 _cell_length_b 18.4294 _cell_length_c 29.2359 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.704917640 0.441559990 0.613412330 C2 C 1.153913510 0.486331250 0.543231220 C3 C 0.569638860 0.656529790 0.594541370 C4 C 0.865426060 0.401173740 0.559542000 C5 C 0.974898070 0.413839400 0.543318740 C6 C 0.365822610 0.678777850 0.550215830 C7 C 0.711647600 0.573884550 0.621882020 C8 C 0.528053470 0.732121800 0.589252890 C9 C 1.038381670 0.472439360 0.560079590 C10 C 0.507975500 0.597216230 0.577645380 C11 C 1.127563000 0.379633550 0.494187800 C12 C 0.991083850 0.518370080 0.593326910 C13 C 0.723744590 0.437389060 0.665028710 C14 C 0.548204340 0.525761800 0.582857680 C15 C 0.820503750 0.550254270 0.644943300 C16 C 0.884250520 0.506093170 0.609199110 C17 C 0.710543170 0.387705960 0.740769840 C18 C 0.821399490 0.447047480 0.592084220 C19 C 0.685833670 0.383417160 0.693686800 C20 C 0.648895360 0.514801640 0.604758380 C21 C 0.799571970 0.451310410 0.807881490 C22 C 0.672250740 0.643587530 0.616765370 C23 C 0.810582890 0.500523330 0.728147600 C24 C 0.786541120 0.496429170 0.682185160 C25 C 0.772999250 0.446206170 0.758294770 C26 C 0.696270330 0.336989230 0.816337220 C27 C 0.420938130 0.738159210 0.565655430 C28 C 1.193026360 0.434952650 0.508864410 C29 C 0.755876800 0.391733440 0.835382430 N1 N 0.407024960 0.610122560 0.555788560 N2 N 1.021656150 0.368741180 0.510593050 N3 N 0.673658460 0.334336370 0.770520690 H1 H 0.656462760 0.395997740 0.600193060 H2 H 0.363040730 0.567601440 0.543726270 H3 H 0.817131340 0.355797910 0.546382740 H4 H 0.976078910 0.326846800 0.498646390 H5 H 1.042108350 0.563001330 0.605531480 H6 H 0.499968380 0.480361680 0.569695690 H7 H 0.868882470 0.595751000 0.658139740 H8 H 0.637564580 0.338043550 0.680508820 H9 H 0.717706310 0.690401280 0.629385660 H10 H 0.858453530 0.544843760 0.742706610 H11 H 0.628981430 0.292527170 0.757906830 H12 H 0.772371380 0.392296240 0.871756030 H13 H 1.276484290 0.442136960 0.495219040 H14 H 0.386147970 0.791774460 0.560715960 H15 H 1.155177130 0.340926650 0.468689900 H16 H 0.286174380 0.682190180 0.532613020 H17 H 0.663142020 0.292273860 0.836214200 O1 O 0.580597980 0.784555970 0.603736260 O2 O 0.853879570 0.501890970 0.823825600 O3 O 1.210590210 0.537145130 0.557407190 #END data_TH1_02807 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 30.7492 _cell_length_b 20.0345 _cell_length_c 12.9323 _cell_angle_alpha 90.0 _cell_angle_beta 135.531 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.257543230 0.334114200 0.351606400 C2 C 0.485383730 0.416388450 0.940294810 C3 C 0.333042780 0.250578040 0.199166370 C4 C 0.327549300 0.333772830 0.633210530 C5 C 0.383458510 0.354749900 0.774543960 C6 C 0.299387610 0.123610440 0.074023900 C7 C 0.323682550 0.338789890 0.309637860 C8 C 0.360891610 0.224946720 0.148987160 C9 C 0.426276160 0.393967500 0.791810310 C10 C 0.290588670 0.211915670 0.184203720 C11 C 0.450922420 0.356598750 1.037159060 C12 C 0.412549810 0.412027940 0.665878730 C13 C 0.229877920 0.400361740 0.268641460 C14 C 0.264460090 0.236726480 0.232150200 C15 C 0.335912330 0.406566220 0.380533340 C16 C 0.358006780 0.391597540 0.527851870 C17 C 0.151950360 0.485022790 0.115655920 C18 C 0.315404060 0.352232560 0.512047920 C19 C 0.170267710 0.422280140 0.185579880 C20 C 0.281101230 0.299453330 0.293961410 C21 C 0.175082730 0.590990590 0.057145370 C22 C 0.349135600 0.314493790 0.262773270 C23 C 0.254474070 0.500979880 0.215989060 C24 C 0.272432270 0.439754570 0.284307930 C25 C 0.193871210 0.524742780 0.130367570 C26 C 0.073208750 0.569149400 -0.037828460 C27 C 0.340443280 0.158193400 0.085186940 C28 C 0.494038550 0.394344540 1.061409190 C29 C 0.111201600 0.609774300 -0.028165230 N1 N 0.274842350 0.149033360 0.121570010 N2 N 0.397100260 0.337040900 0.898679690 N3 N 0.092339270 0.508535430 0.031313180 H1 H 0.224692650 0.303740040 0.339481450 H2 H 0.244455450 0.121455740 0.110969490 H3 H 0.294815810 0.303515700 0.621084390 H4 H 0.366398000 0.308974230 0.886067790 H5 H 0.446467840 0.442238430 0.682885110 H6 H 0.231736660 0.206489220 0.220095460 H7 H 0.368715720 0.436889950 0.392641890 H8 H 0.137556240 0.392010890 0.173516830 H9 H 0.381939630 0.343008210 0.272727220 H10 H 0.285631390 0.532743100 0.225136890 H11 H 0.062420150 0.480031260 0.020935570 H12 H 0.094687620 0.657447090 -0.084174200 H13 H 0.536170250 0.409014640 1.172307640 H14 H 0.359042990 0.136705810 0.046558640 H15 H 0.456534560 0.339760130 1.125722810 H16 H 0.283656220 0.073970880 0.026956100 H17 H 0.025620630 0.582250660 -0.100671210 O1 O 0.398000710 0.257882920 0.161108850 O2 O 0.210943900 0.626352410 0.068595840 O3 O 0.523318320 0.450584440 0.957647550 #END data_TH1_02808 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,-y,1/2-z 3 -x,1/2+y,1/2-z 4 1/2-x,1/2-y,+z 5 -x,-y,-z 6 1/2-x,+y,1/2+z 7 +x,1/2-y,1/2+z 8 1/2+x,1/2+y,-z _cell_length_a 23.013 _cell_length_b 18.0564 _cell_length_c 14.3673 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.695572010 0.452737690 0.903767950 C2 C 0.599934240 0.387072160 0.539538850 C3 C 0.555178430 0.582289570 1.018106740 C4 C 0.670037460 0.356083900 0.777011720 C5 C 0.646446620 0.342338230 0.688100700 C6 C 0.508196230 0.550622980 1.192451990 C7 C 0.624535600 0.553849120 0.897095070 C8 C 0.506843350 0.629279920 1.053188200 C9 C 0.624907340 0.400891420 0.633404240 C10 C 0.576986620 0.523031290 1.071309460 C11 C 0.621479780 0.255818880 0.567286050 C12 C 0.627212940 0.473539100 0.668673960 C13 C 0.741864560 0.510855120 0.882028700 C14 C 0.622840130 0.478840910 1.037359900 C15 C 0.656042270 0.561934270 0.804059240 C16 C 0.650220110 0.487058630 0.755437100 C17 C 0.836348980 0.567278850 0.884030850 C18 C 0.671706610 0.427758030 0.809651000 C19 C 0.799054840 0.508903070 0.910118490 C20 C 0.646034600 0.494509600 0.951228070 C21 C 0.854463110 0.688572680 0.802165370 C22 C 0.579781630 0.596922460 0.930344140 C23 C 0.756880870 0.627127890 0.802454470 C24 C 0.720418050 0.570202970 0.827855090 C25 C 0.815543850 0.626703590 0.830096340 C26 C 0.931316740 0.622813710 0.886943190 C27 C 0.485233060 0.608379450 1.144854560 C28 C 0.600053040 0.309569340 0.511196290 C29 C 0.914089810 0.681543490 0.835195050 N1 N 0.552685520 0.508763760 1.157650170 N2 N 0.644107020 0.270901650 0.653216390 N3 N 0.894098710 0.567015230 0.911139230 H1 H 0.712140200 0.406962370 0.945566990 H2 H 0.568358050 0.466335780 1.195600850 H3 H 0.686543700 0.310504020 0.818670640 H4 H 0.659540660 0.229089140 0.692474640 H5 H 0.610273540 0.517389450 0.624863890 H6 H 0.639357190 0.433239330 1.078970420 H7 H 0.639494760 0.607639390 0.762326130 H8 H 0.815543220 0.463301680 0.951758370 H9 H 0.562021920 0.642932280 0.891103800 H10 H 0.742205430 0.673661050 0.760982060 H11 H 0.908892360 0.524440270 0.949729660 H12 H 0.944578070 0.724819710 0.817195670 H13 H 0.582433930 0.295863870 0.443566470 H14 H 0.450039520 0.640443240 1.174270820 H15 H 0.621943290 0.197952310 0.547423830 H16 H 0.492715190 0.534272470 1.260620110 H17 H 0.975421980 0.616636970 0.912100420 O1 O 0.487216370 0.681181630 1.007841750 O2 O 0.837146390 0.740887570 0.755184050 O3 O 0.580917370 0.437372230 0.490801480 #END data_TH1_02809 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 1/2-x,1/2+y,-z 4 -x,-y,+z _cell_length_a 18.2336 _cell_length_b 13.8439 _cell_length_c 10.6606 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.180314560 0.198854590 0.935261780 C2 C -0.077208150 0.337415260 1.199012150 C3 C 0.349242880 0.342784760 1.148162750 C4 C 0.057747830 0.161729240 1.048177260 C5 C -0.004094590 0.198195950 1.111917540 C6 C 0.469009090 0.241905080 1.244328860 C7 C 0.235799890 0.342340080 1.031175300 C8 C 0.405422680 0.397058430 1.220663200 C9 C -0.012227550 0.298117780 1.131928530 C10 C 0.355972430 0.242689380 1.128092910 C11 C -0.118404370 0.169307140 1.218019990 C12 C 0.042300350 0.361357350 1.087402840 C13 C 0.178115740 0.256249160 0.812930980 C14 C 0.302373750 0.191955790 1.059182850 C15 C 0.166587270 0.383850980 0.971051210 C16 C 0.102696740 0.325895100 1.025177500 C17 C 0.179778510 0.281728570 0.590136370 C18 C 0.110192550 0.225391360 1.005695570 C19 C 0.182663790 0.218479970 0.693687340 C20 C 0.243219900 0.241826920 1.011694830 C21 C 0.169256450 0.449376780 0.499654870 C22 C 0.288168290 0.391738550 1.098451090 C23 C 0.167847560 0.418391940 0.731125700 C24 C 0.170657940 0.356770830 0.832303170 C25 C 0.172360360 0.381973300 0.608128760 C26 C 0.181581550 0.305592280 0.366708970 C27 C 0.465838530 0.338079970 1.267002410 C28 C -0.129554400 0.264495280 1.240341770 C29 C 0.174505850 0.402628860 0.377488180 N1 N 0.416135400 0.194709170 1.177133150 N2 N -0.057836540 0.136135900 1.155868880 N3 N 0.184213970 0.246098350 0.468986520 H1 H 0.186070470 0.121304460 0.920264280 H2 H 0.420840560 0.123087980 1.162657020 H3 H 0.063503670 0.084488410 1.033222130 H4 H -0.051902740 0.064666050 1.141452360 H5 H 0.034426890 0.437868480 1.104318660 H6 H 0.308084090 0.114709820 1.044220910 H7 H 0.160842640 0.461283130 0.986035250 H8 H 0.188401780 0.141231190 0.678781530 H9 H 0.284588600 0.468782430 1.115541030 H10 H 0.162167950 0.495899310 0.741820230 H11 H 0.189521020 0.174345690 0.456331370 H12 H 0.172595370 0.447775990 0.294755370 H13 H -0.178041400 0.288481460 1.289788920 H14 H 0.508537040 0.373338310 1.320508160 H15 H -0.156676140 0.114093560 1.247985860 H16 H 0.513451750 0.196916240 1.277982670 H17 H 0.185558930 0.269574510 0.276766340 O1 O 0.400530690 0.484330090 1.239206040 O2 O 0.162826220 0.537001420 0.513393220 O3 O -0.085286320 0.424291910 1.217422560 #END data_TH1_02810 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 +z,+x,+y 3 +y,+z,+x 4 -x,-y,-z 5 -z,-x,-y 6 -y,-z,-x _cell_length_a 23.3988 _cell_length_b 23.3988 _cell_length_c 23.3988 _cell_angle_alpha 116.2552 _cell_angle_beta 116.2552 _cell_angle_gamma 116.2552 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.090139420 0.189851380 0.624430480 C2 C 0.452737690 0.336503170 0.928725750 C3 C 0.244333010 0.464616560 0.723581360 C4 C 0.188716980 0.160683180 0.664184310 C5 C 0.278091710 0.198970480 0.740515020 C6 C 0.189236120 0.452383820 0.582036580 C7 C 0.218748320 0.378265830 0.757438500 C8 C 0.300783620 0.562518000 0.763239090 C9 C 0.358130820 0.295336300 0.847524160 C10 C 0.164738250 0.367595090 0.617053950 C11 C 0.374203530 0.177311670 0.783452880 C12 C 0.347813170 0.353170410 0.877467080 C13 C 0.051343550 0.191523390 0.662476550 C14 C 0.111714740 0.275249980 0.580306950 C15 C 0.236975420 0.368200160 0.821708870 C16 C 0.260640940 0.315926520 0.803076870 C17 C -0.072405730 0.124521640 0.650105820 C18 C 0.180828600 0.219031460 0.695876180 C19 C -0.049403570 0.110102270 0.602763850 C20 C 0.138962850 0.281337190 0.650264550 C21 C -0.017049260 0.236722750 0.807541480 C22 C 0.270412460 0.468314590 0.793162840 C23 C 0.108490030 0.302332910 0.815734010 C24 C 0.131082660 0.288402890 0.769658900 C25 C 0.006275800 0.220600360 0.756763330 C26 C -0.197646350 0.055838680 0.635949240 C27 C 0.266442900 0.548098330 0.683393690 C28 C 0.453926070 0.269291340 0.887546400 C29 C -0.125679830 0.146174250 0.738040140 N1 N 0.139248020 0.364202120 0.548765460 N2 N 0.288474730 0.142241410 0.711282670 N3 N -0.172926040 0.044233100 0.592266540 H1 H 0.028588810 0.115090570 0.541731960 H2 H 0.082269770 0.294696200 0.472574890 H3 H 0.127391270 0.086221200 0.581801870 H4 H 0.231112140 0.073312220 0.634671090 H5 H 0.410791570 0.427052110 0.960449790 H6 H 0.050400680 0.200765170 0.497939810 H7 H 0.298437180 0.442851870 0.904281910 H8 H -0.110695990 0.035647090 0.520390140 H9 H 0.332028760 0.544201440 0.874672330 H10 H 0.167288920 0.375327690 0.897638300 H11 H -0.229103440 -0.024447550 0.515962180 H12 H -0.147678460 0.152925220 0.770296560 H13 H 0.520715700 0.294903010 0.942704150 H14 H 0.304505390 0.616402090 0.707283500 H15 H 0.373696700 0.126339500 0.751405740 H16 H 0.162674740 0.440140070 0.521627100 H17 H -0.278697430 -0.012244790 0.583127860 O1 O 0.370422630 0.647864150 0.855830160 O2 O 0.050459660 0.319913890 0.900415320 O3 O 0.523385600 0.420360370 1.022409780 #END data_TH1_02811 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 +z,+x,+y 3 +y,+z,+x 4 -x,-y,-z 5 -z,-x,-y 6 -y,-z,-x _cell_length_a 16.4298 _cell_length_b 16.4298 _cell_length_c 16.4298 _cell_angle_alpha 83.5086 _cell_angle_beta 83.5086 _cell_angle_gamma 83.5086 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.872989530 0.420488330 0.277222790 C2 C 1.076499590 0.344437940 0.547603490 C3 C 0.869057450 0.176410730 0.205670340 C4 C 0.894624020 0.433234960 0.428806450 C5 C 0.945824070 0.413450200 0.493032620 C6 C 0.721676220 0.115014840 0.186777880 C7 C 0.940251800 0.287376540 0.238632960 C8 C 0.872319220 0.091730160 0.180854700 C9 C 1.021984660 0.365686430 0.480340850 C10 C 0.793490020 0.224907290 0.219430390 C11 C 0.970176280 0.422567830 0.633171000 C12 C 1.046460790 0.337835060 0.402520000 C13 C 0.931142160 0.460305710 0.208899290 C14 C 0.791126510 0.305133270 0.242931520 C15 C 1.013463420 0.332102960 0.252176460 C16 C 0.996567990 0.357082050 0.339764520 C17 C 0.975337740 0.562867450 0.102079750 C18 C 0.920237240 0.405102040 0.353326100 C19 C 0.914677450 0.534748730 0.163202610 C20 C 0.863952510 0.335433750 0.252254310 C21 C 1.116050520 0.544699120 0.023587900 C22 C 0.942440240 0.209089220 0.215695170 C23 C 1.066612900 0.439860900 0.135576600 C24 C 1.007479730 0.412317330 0.195255890 C25 C 1.051610560 0.515680280 0.087873010 C26 C 1.018333580 0.666355540 -0.004677860 C27 C 0.792207120 0.065204050 0.172599030 C28 C 1.044081740 0.376932210 0.625058630 C29 C 1.092888900 0.624021960 -0.021443930 N1 N 0.721375040 0.192580370 0.209519310 N2 N 0.921892280 0.440755220 0.569687550 N3 N 0.960745300 0.637452980 0.055032950 H1 H 0.814101780 0.457535930 0.287723460 H2 H 0.667373930 0.227389600 0.219395970 H3 H 0.835961500 0.470133390 0.439240450 H4 H 0.867370500 0.474919040 0.578632700 H5 H 1.105430250 0.301188210 0.394733690 H6 H 0.732484170 0.342057770 0.253397840 H7 H 1.072259200 0.295105830 0.241694030 H8 H 0.856012340 0.571633280 0.173673930 H9 H 0.999596920 0.170202710 0.204637280 H10 H 1.125933680 0.404994800 0.123127700 H11 H 0.906126370 0.671115470 0.065302560 H12 H 1.137144820 0.648530730 -0.069084780 H13 H 1.080859500 0.363588590 0.676453430 H14 H 0.790414560 0.004130160 0.154687280 H15 H 0.945090420 0.447236990 0.690214270 H16 H 0.661602260 0.096384700 0.180956020 H17 H 1.000032820 0.725364620 -0.037473340 O1 O 0.937585840 0.048474630 0.168592130 O2 O 1.182926420 0.504444220 0.010249720 O3 O 1.143111970 0.302845840 0.537767080 #END data_TH1_02812 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 10.1346 _cell_length_b 17.5901 _cell_length_c 20.9318 _cell_angle_alpha 90.0 _cell_angle_beta 113.0348 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.707446570 0.280463290 0.208093410 C2 C 0.826218690 0.552084480 0.082733760 C3 C 0.280429910 0.230510160 0.060038440 C4 C 0.876221240 0.354499420 0.164019870 C5 C 0.901264180 0.421438430 0.133426360 C6 C 0.206494870 0.086141320 0.002091240 C7 C 0.458702460 0.315713570 0.137162530 C8 C 0.131202500 0.217337500 0.009333550 C9 C 0.800969530 0.481223360 0.115021940 C10 C 0.382744620 0.171698580 0.078654060 C11 C 1.052399050 0.493561450 0.091404330 C12 C 0.675005880 0.473326630 0.127567640 C13 C 0.681618120 0.312035110 0.270207550 C14 C 0.523941930 0.184827780 0.126799440 C15 C 0.520362980 0.390130480 0.174550010 C16 C 0.650381610 0.408034190 0.157419600 C17 C 0.710779320 0.322925990 0.389349970 C18 C 0.751979870 0.348425620 0.175659340 C19 C 0.746814700 0.287575060 0.337890880 C20 C 0.560408630 0.256157580 0.155411170 C21 C 0.570887310 0.420034820 0.425753290 C22 C 0.320940190 0.302794070 0.090165330 C23 C 0.544947420 0.406062520 0.302315260 C24 C 0.579980310 0.371623660 0.252021680 C25 C 0.609743520 0.382327050 0.371935250 C26 C 0.741631720 0.332841480 0.508957570 C27 C 0.103024870 0.140167360 -0.018029870 C28 C 0.960418990 0.553121630 0.072493450 C29 C 0.645428430 0.390217560 0.495707250 N1 N 0.342563850 0.100624040 0.048917830 N2 N 1.025111330 0.429365210 0.121002080 N3 N 0.774359530 0.299683470 0.457905170 H1 H 0.785868380 0.234489950 0.222151650 H2 H 0.415946010 0.058625470 0.062313760 H3 H 0.954305080 0.308691920 0.178028860 H4 H 1.096723560 0.386514250 0.134208760 H5 H 0.599928690 0.520366090 0.112799280 H6 H 0.602092070 0.139052080 0.140817920 H7 H 0.442054770 0.436032010 0.160507780 H8 H 0.824917260 0.241777210 0.351875740 H9 H 0.239682320 0.346856460 0.074753870 H10 H 0.467596840 0.451926420 0.290598140 H11 H 0.846623480 0.257169200 0.470248700 H12 H 0.621818260 0.415279380 0.537229830 H13 H 0.985059400 0.603136700 0.049183940 H14 H -0.003642460 0.126938890 -0.055190010 H15 H 1.152590350 0.493301470 0.084214990 H16 H 0.187575430 0.028513010 -0.017665510 H17 H 0.798056760 0.309947010 0.560581780 O1 O 0.040457060 0.267880050 -0.007580860 O2 O 0.483021090 0.471903440 0.411609190 O3 O 0.740060130 0.604836300 0.066298300 #END data_TH1_02813 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 22.0998 _cell_length_b 10.7311 _cell_length_c 106.7611 _cell_angle_alpha 90.0 _cell_angle_beta 16.4398 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.340300640 0.932690000 0.618670220 C2 C -0.128478610 0.759746950 0.668215470 C3 C 0.025203860 1.285122490 0.687313510 C4 C 0.124163770 0.758315370 0.650583380 C5 C 0.011353640 0.719636460 0.662227200 C6 C -0.133601120 1.351289340 0.742314710 C7 C 0.206156400 1.135546050 0.638217910 C8 C -0.081570500 1.408127260 0.709930900 C9 C -0.009896510 0.799513970 0.656063780 C10 C 0.046310640 1.203359840 0.693357030 C11 C -0.190766800 0.562139350 0.691557660 C12 C 0.083113780 0.918821990 0.638085720 C13 C 0.555801070 0.970656410 0.570334990 C14 C 0.147885410 1.086951910 0.671738350 C15 C 0.303304280 1.082109910 0.606950680 C16 C 0.193265720 0.956732570 0.626703890 C17 C 0.938081000 0.976962460 0.492438720 C18 C 0.213436150 0.875600380 0.633061180 C19 C 0.753767060 0.933133030 0.535231360 C20 C 0.226311230 1.054312370 0.644570280 C21 C 1.113641240 1.104666240 0.440644630 C22 C 0.106978440 1.249127030 0.659343510 C23 C 0.715891230 1.094520830 0.522152550 C24 C 0.535825490 1.051842210 0.563941890 C25 C 0.920416570 1.057839510 0.485618770 C26 C 1.321231180 0.981962400 0.414538880 C27 C -0.159124930 1.434182470 0.737932780 C28 C -0.217076780 0.634312570 0.686488210 C29 C 1.315422950 1.059836920 0.405713960 N1 N -0.034329220 1.239038300 0.720903660 N2 N -0.080392950 0.602290320 0.679936110 N3 N 1.139567310 0.941033510 0.456423300 H1 H 0.355800570 0.870055680 0.623584970 H2 H -0.019047580 1.180389860 0.725179590 H3 H 0.139635080 0.695957640 0.655474640 H4 H -0.064999600 0.545292370 0.684319800 H5 H 0.063879130 0.978089900 0.633759910 H6 H 0.163360470 1.024533060 0.676624010 H7 H 0.287812430 1.144652810 0.602046780 H8 H 0.769150690 0.870750310 0.540138630 H9 H 0.088192880 1.314163670 0.655382350 H10 H 0.707706400 1.156858930 0.515802420 H11 H 1.151831260 0.883158750 0.461379740 H12 H 1.461988360 1.090583950 0.372215650 H13 H -0.305273660 0.599876320 0.696001760 H14 H -0.238404340 1.522247990 0.755316610 H15 H -0.255382790 0.468732430 0.705064600 H16 H -0.190138970 1.369004160 0.762962960 H17 H 1.469581810 0.947682740 0.389026930 O1 O -0.101594760 1.480700720 0.705097170 O2 O 1.101587530 1.175265080 0.434019010 O3 O -0.148830570 0.828039750 0.663110040 #END data_TH1_02814 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 +z,+x,+y 3 +y,+z,+x 4 -x,-y,-z 5 -z,-x,-y 6 -y,-z,-x _cell_length_a 18.392 _cell_length_b 18.392 _cell_length_c 18.392 _cell_angle_alpha 108.3347 _cell_angle_beta 108.3347 _cell_angle_gamma 108.3347 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.350407710 0.045135420 0.779422860 C2 C 0.532493950 -0.132517440 0.900670610 C3 C 0.101125000 -0.102481710 0.753664510 C4 C 0.483595790 0.051999110 0.891001210 C5 C 0.525880920 0.006503840 0.918455390 C6 C 0.017983550 -0.022478930 0.826664830 C7 C 0.224153230 -0.090904420 0.727699770 C8 C 0.015268970 -0.157399760 0.742200330 C9 C 0.488504780 -0.083845830 0.872341120 C10 C 0.140004920 -0.012060210 0.800241660 C11 C 0.647501490 0.007803860 1.019564680 C12 C 0.408162390 -0.128337270 0.798276950 C13 C 0.335365930 0.014333010 0.686113290 C14 C 0.221435220 0.039385930 0.810697070 C15 C 0.279944510 -0.121858570 0.693053820 C16 C 0.366797070 -0.084041350 0.771388330 C17 C 0.337260800 0.027186650 0.560692350 C18 C 0.405041810 0.006690570 0.818280780 C19 C 0.355454850 0.066050420 0.647943900 C20 C 0.262478900 -0.000169330 0.774619540 C21 C 0.279666370 -0.104795230 0.421146900 C22 C 0.144671150 -0.141013430 0.717557880 C23 C 0.279374930 -0.114213070 0.553995130 C24 C 0.297082050 -0.076394910 0.639145580 C25 C 0.299151560 -0.063082580 0.513193210 C26 C 0.339771780 0.041550130 0.435861800 C27 C -0.022941090 -0.109682580 0.782669540 C28 C 0.615128160 -0.078988820 0.978192880 C29 C 0.303218760 -0.044785080 0.386573500 N1 N 0.096996410 0.025674570 0.835702620 N2 N 0.604941990 0.050110860 0.991329060 N3 N 0.356643120 0.077339130 0.520364990 H1 H 0.379943910 0.115138240 0.815630860 H2 H 0.124935400 0.090385000 0.869003470 H3 H 0.512992130 0.121726880 0.927049780 H4 H 0.631564210 0.114757670 1.024229000 H5 H 0.381105620 -0.197871390 0.764212460 H6 H 0.250880460 0.109116390 0.846757960 H7 H 0.250450060 -0.191756170 0.656904840 H8 H 0.384869560 0.135776250 0.684026460 H9 H 0.113013150 -0.210767890 0.682073160 H10 H 0.250067590 -0.183500730 0.515664410 H11 H 0.383908550 0.141916440 0.554474800 H12 H 0.290669340 -0.071137210 0.319893980 H13 H 0.650357750 -0.110580150 1.002142680 H14 H -0.085432450 -0.145973070 0.776660990 H15 H 0.708776410 0.048628000 1.077226950 H16 H -0.009384600 0.014081820 0.857155160 H17 H 0.357706970 0.087127370 0.411309910 O1 O -0.019688500 -0.236339100 0.701834850 O2 O 0.246432810 -0.183385640 0.378629630 O3 O 0.500950870 -0.211293070 0.861357250 #END data_TH1_02815 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 +z,+x,+y 3 +y,+z,+x 4 -x,-y,-z 5 -z,-x,-y 6 -y,-z,-x _cell_length_a 18.5086 _cell_length_b 18.5086 _cell_length_c 18.5086 _cell_angle_alpha 110.8713 _cell_angle_beta 110.8713 _cell_angle_gamma 110.8713 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.185897130 0.177227390 0.744840060 C2 C 0.513371510 0.405553170 0.765947060 C3 C 0.310382870 0.254687670 1.028619320 C4 C 0.268167920 0.297102200 0.713631250 C5 C 0.349093490 0.351594390 0.719984290 C6 C 0.239374690 0.310476000 1.131523210 C7 C 0.302304030 0.202267050 0.884658390 C8 C 0.356795750 0.280397660 1.126079520 C9 C 0.427644850 0.348410220 0.758885640 C10 C 0.232288680 0.258238690 0.988673080 C11 C 0.429960920 0.462835060 0.693225890 C12 C 0.424397280 0.289993910 0.791465010 C13 C 0.165648250 0.080034250 0.692567190 C14 C 0.188818480 0.233689120 0.896184360 C15 C 0.330155010 0.170086070 0.817048760 C16 C 0.345475180 0.236763610 0.785324680 C17 C 0.074561750 -0.083051500 0.575094360 C18 C 0.267068870 0.240605910 0.746099550 C19 C 0.081657300 0.001811840 0.615192230 C20 C 0.223924600 0.206132450 0.845379450 C21 C 0.145403390 -0.177018350 0.571757260 C22 C 0.344639400 0.226249290 0.974937830 C23 C 0.236944250 -0.006785170 0.692529930 C24 C 0.243997350 0.076100640 0.731761500 C25 C 0.152049420 -0.087918050 0.613437440 C26 C -0.017947230 -0.246306930 0.456822160 C27 C 0.314632220 0.308583280 1.174077620 C28 C 0.507809700 0.463016090 0.729829450 C29 C 0.053825980 -0.255742840 0.490225350 N1 N 0.198736510 0.286255130 1.041673810 N2 N 0.352502230 0.409164070 0.688001520 N3 N -0.008895880 -0.163010610 0.497262910 H1 H 0.125426450 0.180224430 0.714574340 H2 H 0.142849260 0.288743580 1.012950420 H3 H 0.207920280 0.300068830 0.683491880 H4 H 0.296218220 0.411337190 0.660197300 H5 H 0.486013250 0.289122590 0.821041620 H6 H 0.128583610 0.236664060 0.866008460 H7 H 0.390537100 0.167099540 0.847275470 H8 H 0.021435770 0.004819680 0.585066190 H9 H 0.404854870 0.224250990 1.007708550 H10 H 0.295286430 -0.012839290 0.720380100 H11 H -0.064251110 -0.159368480 0.469943420 H12 H 0.044460000 -0.322598460 0.456677340 H13 H 0.567987970 0.506266130 0.732987680 H14 H 0.345214850 0.328163790 1.245260120 H15 H 0.424529130 0.505040980 0.666048190 H16 H 0.207099610 0.331215840 1.166053950 H17 H -0.086465850 -0.303983600 0.396343610 O1 O 0.424970300 0.277780210 1.162166440 O2 O 0.212157010 -0.182694170 0.604175990 O3 O 0.582583920 0.403769630 0.799662100 #END data_TH1_02816 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,+z 3 1/4-x,1/4+y,1/4+z 4 1/4+x,1/4-y,1/4+z 5 +x,1/2+y,1/2+z 6 -x,1/2-y,1/2+z 7 1/4-x,3/4+y,3/4+z 8 1/4+x,3/4-y,3/4+z 9 1/2+x,+y,1/2+z 10 1/2-x,-y,1/2+z 11 3/4-x,1/4+y,3/4+z 12 3/4+x,1/4-y,3/4+z 13 1/2+x,1/2+y,+z 14 1/2-x,1/2-y,+z 15 3/4-x,3/4+y,1/4+z 16 3/4+x,3/4-y,1/4+z _cell_length_a 58.6675 _cell_length_b 13.273 _cell_length_c 16.4928 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.676625920 0.591735000 0.854700720 C2 C 0.743119870 0.905309350 0.791312240 C3 C 0.706812170 0.347437810 0.719683770 C4 C 0.703602020 0.730430450 0.909405780 C5 C 0.719716850 0.806057970 0.891555350 C6 C 0.713722310 0.158719120 0.789650090 C7 C 0.693413970 0.518849180 0.731796460 C8 C 0.717302850 0.266688610 0.669548450 C9 C 0.726144840 0.825741830 0.810876220 C10 C 0.700459960 0.329610190 0.800717260 C11 C 0.745151820 0.935980810 0.937856530 C12 C 0.716259410 0.768822120 0.748064530 C13 C 0.656493590 0.623218180 0.801701980 C14 C 0.690521910 0.406733540 0.847693570 C15 C 0.688218520 0.626628790 0.705069300 C16 C 0.700529310 0.694977440 0.765372870 C17 C 0.617591230 0.663228700 0.769864730 C18 C 0.694222100 0.675976560 0.846656150 C19 C 0.634219770 0.633400520 0.826731780 C20 C 0.687111660 0.499947740 0.813099130 C21 C 0.606237230 0.713852160 0.628204430 C22 C 0.703110570 0.443484180 0.686037420 C23 C 0.646527190 0.671300770 0.664975370 C24 C 0.662779380 0.642189950 0.720392930 C25 C 0.623623900 0.682355390 0.688714500 C26 C 0.578529670 0.702963520 0.739316150 C27 C 0.720213100 0.170869050 0.711448950 C28 C 0.752070520 0.958688050 0.861669360 C29 C 0.583188780 0.722502210 0.660435500 N1 N 0.704124540 0.235015140 0.833663340 N2 N 0.729478080 0.862178630 0.953242610 N3 N 0.595038200 0.674159950 0.793048540 H1 H 0.671767190 0.577104720 0.917425960 H2 H 0.699566000 0.222425620 0.891656470 H3 H 0.698758110 0.715831100 0.971876530 H4 H 0.724854590 0.847962540 1.010926400 H5 H 0.721569040 0.785805070 0.686612580 H6 H 0.685679590 0.392195300 0.910175200 H7 H 0.693071350 0.641231810 0.642439540 H8 H 0.629385540 0.618815320 0.889214170 H9 H 0.708187300 0.454789110 0.623499540 H10 H 0.650619090 0.686578790 0.602072040 H11 H 0.590759830 0.660433940 0.851144730 H12 H 0.569750350 0.745141640 0.619407030 H13 H 0.764502820 1.017505550 0.851467690 H14 H 0.727762090 0.109035240 0.678237510 H15 H 0.751606460 0.974816320 0.990860010 H16 H 0.715748440 0.088110590 0.821781910 H17 H 0.561515580 0.708983910 0.764355730 O1 O 0.722963130 0.280751210 0.598797410 O2 O 0.611155240 0.730847810 0.557168850 O3 O 0.748952420 0.923585930 0.721366590 #END data_TH1_02817 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,+z 3 1/4-x,1/4+y,1/4+z 4 1/4+x,1/4-y,1/4+z 5 +x,1/2+y,1/2+z 6 -x,1/2-y,1/2+z 7 1/4-x,3/4+y,3/4+z 8 1/4+x,3/4-y,3/4+z 9 1/2+x,+y,1/2+z 10 1/2-x,-y,1/2+z 11 3/4-x,1/4+y,3/4+z 12 3/4+x,1/4-y,3/4+z 13 1/2+x,1/2+y,+z 14 1/2-x,1/2-y,+z 15 3/4-x,3/4+y,1/4+z 16 3/4+x,3/4-y,1/4+z _cell_length_a 10.4751 _cell_length_b 87.6368 _cell_length_c 13.7482 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.503184780 0.049268210 0.534124090 C2 C 1.005169290 0.052348080 0.710957270 C3 C 0.332139460 0.089444810 0.660144320 C4 C 0.749108480 0.048945240 0.514800070 C5 C 0.869445480 0.049741510 0.560470710 C6 C 0.210063720 0.111211900 0.545227190 C7 C 0.447394620 0.065650750 0.672362420 C8 C 0.275265170 0.103014790 0.708503470 C9 C 0.878797860 0.051495610 0.661985060 C10 C 0.324911510 0.087543820 0.558637040 C11 C 1.098456890 0.049549630 0.548208660 C12 C 0.766209580 0.052449090 0.717492740 C13 C 0.439531040 0.036238890 0.589770260 C14 C 0.379165690 0.074629490 0.513552740 C15 C 0.517866010 0.052513950 0.721874360 C16 C 0.648678910 0.051674720 0.673042500 C17 C 0.325088660 0.012734830 0.611182070 C18 C 0.640626350 0.049911090 0.571037020 C19 C 0.379287890 0.023803050 0.549253150 C20 C 0.439459050 0.063879690 0.570357370 C21 C 0.275531110 0.002748500 0.778925690 C22 C 0.394381930 0.078262330 0.716240020 C23 C 0.394522550 0.027180260 0.752117050 C24 C 0.447470100 0.037994670 0.691786840 C25 C 0.332329890 0.014346100 0.712891910 C26 C 0.210330940 -0.010829720 0.630945890 C27 C 0.213657960 0.113728650 0.642390650 C28 C 1.114121940 0.051229360 0.645412150 C29 C 0.213943640 -0.009967970 0.729270880 N1 N 0.263601540 0.098567970 0.503623200 N2 N 0.980409630 0.048810110 0.506032790 N3 N 0.263813680 0.000093490 0.572789170 H1 H 0.497030860 0.047908320 0.455419430 H2 H 0.258540430 0.097184460 0.431004000 H3 H 0.742935810 0.047591210 0.436406060 H4 H 0.973492670 0.047556050 0.433406940 H5 H 0.776647180 0.053798220 0.795464620 H6 H 0.373059460 0.073270160 0.435159350 H7 H 0.524011300 0.053873020 0.800459100 H8 H 0.373167430 0.022452450 0.470854350 H9 H 0.398316570 0.080060260 0.794191880 H10 H 0.398467380 0.028088310 0.830693660 H11 H 0.258743580 -0.001036260 0.499992090 H12 H 0.170729030 -0.018794770 0.773302360 H13 H 1.208801610 0.051777560 0.676596700 H14 H 0.170417640 0.123846120 0.673114560 H15 H 1.178235110 0.048696720 0.498379080 H16 H 0.164737770 0.119039960 0.494979630 H17 H 0.165021830 -0.020187600 0.592770350 O1 O 0.280595330 0.104880900 0.796897900 O2 O 0.280808610 0.003950030 0.867789160 O3 O 1.015323330 0.053880830 0.799366820 #END data_TH1_02818 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 3/4-y,1/4+x,1/4+z 3 -x,1/2-y,+z 4 1/4+y,1/4-x,1/4+z 5 1/2+x,1/2+y,1/2+z 6 1/4-y,3/4+x,3/4+z 7 1/2-x,-y,1/2+z 8 3/4+y,3/4-x,3/4+z 9 -x,-y,-z 10 1/4+y,3/4-x,3/4-z 11 +x,1/2+y,-z 12 3/4-y,3/4+x,3/4-z 13 1/2-x,1/2-y,1/2-z 14 3/4+y,1/4-x,1/4-z 15 1/2+x,+y,1/2-z 16 1/4-y,1/4+x,1/4-z _cell_length_a 29.7105 _cell_length_b 29.7105 _cell_length_c 11.4728 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.610552130 0.309341920 0.276582080 C2 C 0.660210110 0.478637750 0.492871670 C3 C 0.725981060 0.289295970 0.054475680 C4 C 0.621742930 0.356627750 0.463999660 C5 C 0.634057260 0.398314550 0.513327560 C6 C 0.773289350 0.208273890 0.053910080 C7 C 0.664840880 0.334434680 0.129243160 C8 C 0.765448060 0.284737560 -0.024353920 C9 C 0.647156280 0.434519410 0.441847510 C10 C 0.712577400 0.253655080 0.127461100 C11 C 0.645217350 0.444271180 0.683447490 C12 C 0.647815070 0.428572640 0.320172440 C13 C 0.573722220 0.323360070 0.191052420 C14 C 0.675094010 0.258347650 0.201852500 C15 C 0.634638920 0.375729370 0.142544330 C16 C 0.635809010 0.387909850 0.271875400 C17 C 0.501438280 0.321259970 0.097556680 C18 C 0.622717760 0.351824740 0.344645220 C19 C 0.531642790 0.304280090 0.181535910 C20 C 0.651734730 0.298380220 0.202095760 C21 C 0.482460180 0.375353150 -0.064411840 C22 C 0.701432690 0.329793370 0.056689180 C23 C 0.557260790 0.375959690 0.036285120 C24 C 0.586785480 0.359429370 0.118195520 C25 C 0.514024870 0.357165130 0.024465000 C26 C 0.428840620 0.318557480 0.005111010 C27 C 0.787940180 0.241203120 -0.018380200 C28 C 0.658130280 0.480406270 0.619711150 C29 C 0.438821170 0.352985180 -0.067829960 N1 N 0.736802350 0.213842340 0.125094440 N2 N 0.633451920 0.404263650 0.633040070 N3 N 0.458869040 0.302828650 0.085716240 H1 H 0.600457070 0.281512010 0.332770740 H2 H 0.727151680 0.188384060 0.177389140 H3 H 0.611686720 0.328897950 0.519936250 H4 H 0.624070610 0.378311780 0.684019920 H5 H 0.658060900 0.457091760 0.267552710 H6 H 0.665026310 0.230636080 0.257835980 H7 H 0.644722250 0.403516220 0.086441650 H8 H 0.521599020 0.276557770 0.237512350 H9 H 0.712608740 0.356587340 -0.000539750 H10 H 0.565925680 0.403559500 -0.021293600 H11 H 0.449934180 0.277139320 0.138106220 H12 H 0.414335900 0.364665080 -0.130691310 H13 H 0.667241240 0.511604610 0.662171810 H14 H 0.816923740 0.235766800 -0.073654280 H15 H 0.643461060 0.444949840 0.777734420 H16 H 0.789561640 0.175721420 0.059543980 H17 H 0.396606470 0.301531010 0.003857550 O1 O 0.777672760 0.315424620 -0.088616320 O2 O 0.492806360 0.406629720 -0.128979700 O3 O 0.671743490 0.510604920 0.432028220 #END data_TH1_02819 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,-y,1/2-z 3 -x,1/2+y,1/2-z 4 1/2-x,1/2-y,+z 5 -x,-y,-z 6 1/2-x,+y,1/2+z 7 +x,1/2-y,1/2+z 8 1/2+x,1/2+y,-z _cell_length_a 13.3699 _cell_length_b 24.649 _cell_length_c 26.0533 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.531893250 0.053783510 0.672920400 C2 C 0.335943370 -0.155899750 0.663743590 C3 C 0.390242350 0.119554270 0.808048700 C4 C 0.545334380 -0.050760710 0.665750500 C5 C 0.494972720 -0.100970480 0.663637540 C6 C 0.502155660 0.163762630 0.888047470 C7 C 0.384690130 0.076530990 0.724802070 C8 C 0.336431800 0.141511410 0.853475550 C9 C 0.389874590 -0.103189800 0.665940960 C10 C 0.495338880 0.120907830 0.805194990 C11 C 0.501563900 -0.198228970 0.657138120 C12 C 0.335527050 -0.054525930 0.670397540 C13 C 0.482002410 0.084979860 0.629199920 C14 C 0.545583800 0.099977310 0.761928810 C15 C 0.337583420 0.050787030 0.677257200 C16 C 0.384553540 -0.005484580 0.672467280 C17 C 0.472982640 0.139417820 0.552900360 C18 C 0.490124950 -0.003824230 0.670112470 C19 C 0.530394070 0.112552520 0.590515680 C20 C 0.490261140 0.078143510 0.722419130 C21 C 0.306470870 0.166308160 0.515325090 C22 C 0.335777530 0.096980550 0.767059630 C23 C 0.320513930 0.109611410 0.594784000 C24 C 0.376425930 0.083369690 0.631531180 C25 C 0.367800130 0.138130600 0.554776690 C26 C 0.465686860 0.193968580 0.476460620 C27 C 0.401350710 0.163712890 0.893204880 C28 C 0.400751060 -0.203197360 0.659160780 C29 C 0.364387860 0.194322170 0.476036190 N1 N 0.548736230 0.143146330 0.845592910 N2 N 0.548256840 -0.148928600 0.659264370 N3 N 0.519309710 0.167520770 0.513486610 H1 H 0.613347350 0.055039280 0.671104820 H2 H 0.623930220 0.144073630 0.843469520 H3 H 0.626467920 -0.049491760 0.663944850 H4 H 0.623452250 -0.147245260 0.657625520 H5 H 0.254715540 -0.057609950 0.672084000 H6 H 0.626717170 0.101219340 0.760103640 H7 H 0.256252880 0.049532550 0.679074200 H8 H 0.611529700 0.113798440 0.588720330 H9 H 0.254969580 0.096546920 0.770427650 H10 H 0.239440160 0.109394540 0.595150690 H11 H 0.594579400 0.168388840 0.512219310 H12 H 0.324095820 0.215629670 0.446213020 H13 H 0.366030130 -0.242784230 0.657391220 H14 H 0.366720870 0.180324870 0.927271150 H15 H 0.550914690 -0.232892690 0.653729370 H16 H 0.551588870 0.180075420 0.917147630 H17 H 0.509983920 0.214543830 0.447601530 O1 O 0.244848480 0.140692030 0.856692680 O2 O 0.214688070 0.165676240 0.516302320 O3 O 0.244357330 -0.158685070 0.665711790 #END data_TH1_02820 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,1/2+y,1/2-z 4 1/2-x,-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,1/2-y,1/2+z 8 1/2+x,+y,1/2-z _cell_length_a 27.7371 _cell_length_b 11.315 _cell_length_c 18.2781 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.561495570 0.605427730 0.026177560 C2 C 0.652391940 0.438235330 0.292515190 C3 C 0.687793300 0.704854160 -0.097030970 C4 C 0.571158590 0.441662720 0.124080650 C5 C 0.594030920 0.404113430 0.188933230 C6 C 0.702020060 0.626532940 -0.240004720 C7 C 0.638692100 0.708632270 0.012080250 C8 C 0.732163730 0.742637340 -0.136248340 C9 C 0.628042830 0.476883050 0.224096730 C10 C 0.653550630 0.631196950 -0.130947920 C11 C 0.604940680 0.256013710 0.281843090 C12 C 0.638971220 0.587908840 0.193623590 C13 C 0.540336900 0.724282190 0.049433300 C14 C 0.611600130 0.595930200 -0.093244580 C15 C 0.624234200 0.741593550 0.090103760 C16 C 0.616685020 0.624700750 0.130329680 C17 C 0.479653310 0.873801210 0.064044610 C18 C 0.582593400 0.550767990 0.095566620 C19 C 0.493451720 0.760758720 0.039237460 C20 C 0.604589420 0.634648900 -0.022615670 C21 C 0.499090400 1.067778820 0.125110350 C22 C 0.679614380 0.742968080 -0.024804170 C23 C 0.560872090 0.908612420 0.108350650 C24 C 0.574404490 0.798313690 0.084170820 C25 C 0.513223060 0.948389570 0.098721710 C26 C 0.418326090 1.022323300 0.078091590 C27 C 0.736341510 0.697188790 -0.210589140 C28 C 0.637944940 0.321632730 0.318347110 C29 C 0.448801110 1.098336740 0.111826790 N1 N 0.661699160 0.593827190 -0.202030260 N2 N 0.583358020 0.294887260 0.219040820 N3 N 0.432788410 0.913189760 0.054637900 H1 H 0.535197460 0.548345020 -0.000621730 H2 H 0.637149390 0.541128530 -0.226192800 H3 H 0.544962690 0.384830100 0.097367820 H4 H 0.559012540 0.242960540 0.193786460 H5 H 0.665311620 0.641828300 0.222002360 H6 H 0.585395380 0.539071990 -0.119916630 H7 H 0.650495450 0.798585480 0.116859580 H8 H 0.467266550 0.703881380 0.012536870 H9 H 0.706659410 0.799608050 -0.000238590 H10 H 0.585848990 0.968133100 0.135239050 H11 H 0.408828110 0.859673490 0.029810450 H12 H 0.436268760 1.184096540 0.129748550 H13 H 0.654387590 0.288410730 0.367903370 H14 H 0.767846980 0.721500010 -0.242038740 H15 H 0.593753050 0.169221250 0.300198350 H16 H 0.704497830 0.591925050 -0.295130260 H17 H 0.380852940 1.043464230 0.067752070 O1 O 0.762452210 0.806800340 -0.107617440 O2 O 0.527831160 1.134131710 0.155451380 O3 O 0.682156650 0.500381690 0.323975850 #END data_TH1_02821 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 3/4-y,1/4+x,1/4+z 3 -x,1/2-y,+z 4 1/4+y,1/4-x,1/4+z 5 1/2+x,1/2+y,1/2+z 6 1/4-y,3/4+x,3/4+z 7 1/2-x,-y,1/2+z 8 3/4+y,3/4-x,3/4+z 9 -x,-y,-z 10 1/4+y,3/4-x,3/4-z 11 +x,1/2+y,-z 12 3/4-y,3/4+x,3/4-z 13 1/2-x,1/2-y,1/2-z 14 3/4+y,1/4-x,1/4-z 15 1/2+x,+y,1/2-z 16 1/4-y,1/4+x,1/4-z _cell_length_a 19.8208 _cell_length_b 19.8208 _cell_length_c 30.7511 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.651708080 0.219988080 0.072612290 C2 C 0.437687520 0.021744350 0.058115330 C3 C 0.813858110 0.091874120 0.116620210 C4 C 0.556849890 0.164915100 0.026842030 C5 C 0.505238550 0.116086110 0.024562780 C6 C 0.939446150 0.092514950 0.075826330 C7 C 0.699929830 0.134532960 0.121199120 C8 C 0.867444650 0.046395020 0.133533960 C9 C 0.491985680 0.073419480 0.060138870 C10 C 0.825861790 0.134467190 0.080824130 C11 C 0.416390640 0.062494150 -0.015975010 C12 C 0.531010540 0.080119450 0.098122920 C13 C 0.632179770 0.258954040 0.113583380 C14 C 0.774679960 0.177395960 0.065062270 C15 C 0.628230010 0.141738470 0.138820710 C16 C 0.581405400 0.127746030 0.100405220 C17 C 0.608083320 0.356113210 0.157573300 C18 C 0.594190520 0.170279460 0.064446090 C19 C 0.626716960 0.327985230 0.117206770 C20 C 0.712647960 0.177060240 0.085227380 C21 C 0.575546110 0.343460570 0.236394740 C22 C 0.749945090 0.092669530 0.136539660 C23 C 0.601231340 0.244012620 0.188942520 C24 C 0.619415640 0.216470910 0.149570560 C25 C 0.595231420 0.314375630 0.193664270 C26 C 0.584176360 0.454109280 0.201035760 C27 C 0.931222270 0.050359190 0.110083530 C28 C 0.401062180 0.019928110 0.017034080 C29 C 0.571129010 0.416853580 0.236988240 N1 N 0.888808610 0.133571800 0.061287410 N2 N 0.466761610 0.109364240 -0.012777950 N3 N 0.602145390 0.425340410 0.162318600 H1 H 0.661551910 0.252787810 0.044857210 H2 H 0.897286850 0.164090600 0.035679200 H3 H 0.566673140 0.197594810 -0.000797100 H4 H 0.476334370 0.139943840 -0.038195040 H5 H 0.519556590 0.046512120 0.124934850 H6 H 0.784462140 0.210075450 0.037416930 H7 H 0.618404410 0.108984520 0.166532440 H8 H 0.636530030 0.360642220 0.089554990 H9 H 0.742312390 0.059289560 0.164026210 H10 H 0.591004950 0.213267270 0.217340640 H11 H 0.611365650 0.455109350 0.136451480 H12 H 0.557030660 0.441112130 0.267153600 H13 H 0.360913470 -0.016617720 0.013504930 H14 H 0.972265760 0.018484720 0.120809780 H15 H 0.389739950 0.061899120 -0.046724220 H16 H 0.986445650 0.096154380 0.058007140 H17 H 0.581154690 0.508673450 0.200852300 O1 O 0.857962750 0.008875100 0.164697330 O2 O 0.564150550 0.307922750 0.268249310 O3 O 0.425369720 -0.015942840 0.088778700 #END data_TH1_02822 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,-z _cell_length_a 8.472 _cell_length_b 11.5636 _cell_length_c 15.3732 _cell_angle_alpha 90.0 _cell_angle_beta 78.1025 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.654193370 0.393936070 0.722514920 C2 C 1.090833780 0.563576710 0.938594740 C3 C 0.554261190 0.054216110 0.836521780 C4 C 0.733393340 0.554381400 0.823027600 C5 C 0.842229630 0.592649410 0.874998080 C6 C 0.239128070 -0.025790670 0.891770870 C7 C 0.737186920 0.206089910 0.772098970 C8 C 0.528750300 -0.063837710 0.875221320 C9 C 0.975248050 0.524123350 0.883972680 C10 C 0.422875820 0.124566120 0.827734340 C11 C 0.923223700 0.737838710 0.968933490 C12 C 0.998318750 0.416614440 0.840305200 C13 C 0.767271940 0.369161220 0.633451590 C14 C 0.448481360 0.236369560 0.790928570 C15 C 0.899098260 0.265634470 0.738041620 C16 C 0.892214940 0.379123060 0.789557540 C17 C 0.864265140 0.377096400 0.475364490 C18 C 0.759125980 0.448785280 0.781089410 C19 C 0.748369850 0.407943510 0.551523520 C20 C 0.604184740 0.275850050 0.763644210 C21 C 1.120350160 0.274647370 0.402952850 C22 C 0.711965670 0.096988830 0.808033870 C23 C 1.013365950 0.269438230 0.567432210 C24 C 0.900366850 0.299454220 0.641835740 C25 C 0.997363980 0.307732470 0.482792520 C26 C 0.959188270 0.386169640 0.316914100 C27 C 0.360039530 -0.097786100 0.902080360 C28 C 1.053425550 0.676216160 0.980295140 C29 C 1.089869440 0.319770140 0.319434150 N1 N 0.267816180 0.082238660 0.855831190 N2 N 0.819815590 0.698396940 0.918066470 N3 N 0.848826220 0.414644190 0.391982060 H1 H 0.551526210 0.447717410 0.716009680 H2 H 0.173984660 0.132723400 0.849479540 H3 H 0.631110860 0.607923020 0.816532550 H4 H 0.724551220 0.747284270 0.911556680 H5 H 1.101853270 0.365910410 0.848549330 H6 H 0.346253930 0.289970600 0.784436110 H7 H 1.001603110 0.211930700 0.744543110 H8 H 0.646085850 0.461506150 0.545066310 H9 H 0.810507820 0.040703760 0.815701060 H10 H 1.117161580 0.216162130 0.570911180 H11 H 0.753494310 0.464267040 0.386822280 H12 H 1.175030640 0.298729100 0.258865650 H13 H 1.133000510 0.709776360 1.020963140 H14 H 0.333431690 -0.182764490 0.930752260 H15 H 0.893508540 0.821664070 0.999365660 H16 H 0.113092210 -0.049492370 0.911325870 H17 H 0.934544230 0.420467200 0.255508980 O1 O 0.641714030 -0.126482770 0.883464020 O2 O 1.237215210 0.214211910 0.408042780 O3 O 1.207503450 0.505073190 0.947263260 #END data_TH1_02823 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,-z 3 -x,-y,-z 4 +x,1/2-y,+z _cell_length_a 21.7916 _cell_length_b 32.4094 _cell_length_c 13.4785 _cell_angle_alpha 90.0 _cell_angle_beta 156.6656 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.596813070 0.597425280 0.290450190 C2 C 1.100321730 0.676474000 1.250133570 C3 C 0.207136270 0.656039280 -0.145571530 C4 C 0.856223340 0.637541880 0.671143880 C5 C 0.976524980 0.656451480 0.903962040 C6 C -0.029015090 0.692768730 -0.606143670 C7 C 0.449799120 0.618970450 0.219040540 C8 C 0.076277520 0.675674070 -0.285797480 C9 C 0.974102910 0.656632180 1.004778280 C10 C 0.212535910 0.655862240 -0.241921460 C11 C 1.217355870 0.693756630 1.263247230 C12 C 0.849735310 0.637651290 0.869893120 C13 C 0.595614520 0.553989980 0.332684750 C14 C 0.337176490 0.637146960 -0.107358320 C15 C 0.589590240 0.597339300 0.472674640 C16 C 0.732217240 0.619182120 0.642631130 C17 C 0.596319550 0.479895110 0.333253950 C18 C 0.736062820 0.619216010 0.543506290 C19 C 0.597927250 0.517592310 0.283428630 C20 C 0.453805350 0.619006050 0.120157140 C21 C 0.590691590 0.439830620 0.485150970 C22 C 0.328053470 0.637249980 0.087438410 C23 C 0.590134340 0.517097090 0.480216690 C24 C 0.591690340 0.553918930 0.431692040 C25 C 0.592419390 0.479392760 0.431850850 C26 C 0.597057800 0.405696690 0.332146850 C27 C -0.041249610 0.694013700 -0.524169110 C28 C 1.222052020 0.695016870 1.370615640 C29 C 0.593328900 0.403051140 0.426868520 N1 N 0.093375340 0.674378500 -0.471271860 N2 N 1.099047230 0.675163560 1.037102770 N3 N 0.598545270 0.442741610 0.285822380 H1 H 0.599837610 0.597463060 0.214057620 H2 H 0.097474290 0.674215160 -0.539859250 H3 H 0.859188480 0.637573650 0.594979970 H4 H 1.100539210 0.674999680 0.964605280 H5 H 0.851268130 0.638321470 0.952570340 H6 H 0.340238300 0.637177210 -0.183377300 H7 H 0.586564630 0.597304600 0.548943260 H8 H 0.600929370 0.517640770 0.207320230 H9 H 0.320476140 0.637906900 0.156451620 H10 H 0.587130720 0.515662140 0.556084560 H11 H 0.601333530 0.443173840 0.215270600 H12 H 0.592223170 0.373274060 0.461446880 H13 H 1.317255240 0.709965810 1.549758230 H14 H -0.139522840 0.708800860 -0.635215830 H15 H 1.306721340 0.707353670 1.349931980 H16 H -0.115152450 0.706221120 -0.782689660 H17 H 0.599062410 0.378720080 0.287698680 O1 O 0.069482370 0.676159860 -0.204927050 O2 O 0.587249080 0.438744280 0.571045660 O3 O 1.100286810 0.676968590 1.341143370 #END data_TH1_02824 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 -x,-y,-z 4 +x,-y,1/2+z _cell_length_a 17.8755 _cell_length_b 9.8901 _cell_length_c 20.1155 _cell_angle_alpha 90.0 _cell_angle_beta 60.4569 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.730173490 0.489778330 0.541674960 C2 C 1.092137970 0.476514690 0.314006920 C3 C 0.689712120 0.068188020 0.604638830 C4 C 0.883826700 0.585715500 0.489872490 C5 C 0.971331910 0.579357110 0.433449300 C6 C 0.611408830 -0.012864620 0.757061200 C7 C 0.740414830 0.248010940 0.511255050 C8 C 0.677808570 -0.078879050 0.622171280 C9 C 1.000020030 0.484162020 0.373832500 C10 C 0.662230540 0.164995940 0.663360110 C11 C 1.115709890 0.663090840 0.382000500 C12 C 0.940099400 0.395136550 0.371240790 C13 C 0.686534570 0.506536930 0.493258680 C14 C 0.673833110 0.304195420 0.646074560 C15 C 0.781553450 0.312883000 0.432084840 C16 C 0.854670270 0.401192390 0.426262090 C17 C 0.591897090 0.604398230 0.453588070 C18 C 0.826706170 0.497277720 0.485821780 C19 C 0.626048700 0.602732640 0.503551270 C20 C 0.712517880 0.344180870 0.570766940 C21 C 0.583558380 0.510062780 0.341009380 C22 C 0.729034060 0.112193330 0.528233690 C23 C 0.681020170 0.412240090 0.384990830 C24 C 0.714419520 0.410457230 0.433702550 C25 C 0.619114180 0.509296750 0.394051730 C26 C 0.496654090 0.703960780 0.414850810 C27 C 0.636335800 -0.111087800 0.703358860 C28 C 1.147489670 0.574047300 0.323204290 C29 C 0.520034210 0.615463790 0.356504550 N1 N 0.623557110 0.121383950 0.738496390 N2 N 1.030452260 0.666814420 0.435860720 N3 N 0.530960170 0.699783810 0.462370140 H1 H 0.708636130 0.563928110 0.587616590 H2 H 0.603941550 0.190828030 0.780422140 H3 H 0.862347230 0.659555970 0.535644890 H4 H 1.009783840 0.734842600 0.478571760 H5 H 0.964226540 0.323029750 0.324624270 H6 H 0.652390710 0.378090460 0.691817060 H7 H 0.803059820 0.238838350 0.386216010 H8 H 0.604605530 0.676571300 0.549321470 H9 H 0.749467350 0.035153700 0.484355370 H10 H 0.700621930 0.340430110 0.338615330 H11 H 0.511577890 0.767734350 0.505009420 H12 H 0.491707980 0.621373800 0.319896990 H13 H 1.215280820 0.573610740 0.281497300 H14 H 0.625832490 -0.216442830 0.719868890 H15 H 1.155827660 0.736294630 0.389765100 H16 H 0.580508400 -0.034835760 0.817635410 H17 H 0.449580720 0.782925710 0.427239490 O1 O 0.701349500 -0.164848210 0.571782730 O2 O 0.606440130 0.427978140 0.288769760 O3 O 1.118418560 0.394207420 0.261585940 #END data_TH1_02825 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,1/2+y,1/2-z 4 1/2-x,-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,1/2-y,1/2+z 8 1/2+x,+y,1/2-z _cell_length_a 19.8056 _cell_length_b 17.9642 _cell_length_c 16.8833 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.985334220 0.631320860 0.795075190 C2 C 0.692659640 0.626765180 0.785363600 C3 C 1.024023530 0.812100830 0.633134380 C4 C 0.871224020 0.631569490 0.869995470 C5 C 0.800156930 0.630406600 0.865200210 C6 C 1.109079760 0.929663170 0.673838560 C7 C 0.970715830 0.695735190 0.668151120 C8 C 1.035079490 0.872540190 0.574366680 C9 C 0.767569570 0.628015800 0.791159080 C10 C 1.055614120 0.813779070 0.707789280 C11 C 0.692307840 0.630551080 0.930650480 C12 C 0.806920690 0.626804450 0.721771120 C13 C 1.004402650 0.562498730 0.746863630 C14 C 1.044775120 0.756159400 0.763054070 C15 C 0.926334270 0.626909260 0.657493040 C16 C 0.876287370 0.627939660 0.726337320 C17 C 1.060086900 0.446791370 0.718468850 C18 C 0.908379350 0.630335590 0.801067690 C19 C 1.047812960 0.506821950 0.770310060 C20 C 1.002752730 0.698095000 0.742914830 C21 C 1.041061510 0.380667960 0.588690260 C22 C 0.981356230 0.752020050 0.614285370 C23 C 0.984401510 0.501428890 0.621584370 C24 C 0.972364760 0.560063820 0.672102380 C25 C 1.028507760 0.443691960 0.643859080 C26 C 1.116387650 0.330968340 0.691257110 C27 C 1.080280070 0.931427680 0.601100220 C28 C 0.657845300 0.628255380 0.861401350 C29 C 1.087680110 0.324614100 0.618759280 N1 N 1.097574210 0.872978340 0.726171000 N2 N 0.761298230 0.631611960 0.933382470 N3 N 1.103472550 0.389895900 0.740224890 H1 H 1.010066520 0.633173670 0.852749050 H2 H 1.120126990 0.874065210 0.779622330 H3 H 0.895879490 0.633417340 0.927430820 H4 H 0.784721570 0.633326840 0.986297220 H5 H 0.780309730 0.624973570 0.665699040 H6 H 1.069399480 0.757981580 0.820508790 H7 H 0.901638960 0.625065330 0.599906380 H8 H 1.072443520 0.508686920 0.827759500 H9 H 0.957796180 0.752366040 0.556333810 H10 H 0.960890810 0.497409440 0.563762080 H11 H 1.126014120 0.392227670 0.793637680 H12 H 1.098920630 0.277312910 0.581385130 H13 H 0.603241490 0.627469960 0.861196860 H14 H 1.090378990 0.977060860 0.561027300 H15 H 0.667323390 0.631675480 0.987709170 H16 H 1.142785530 0.972897210 0.694732980 H17 H 1.151132320 0.289893900 0.714598490 O1 O 1.007984980 0.872097510 0.508979470 O2 O 1.014032470 0.376964900 0.523382920 O3 O 0.663302040 0.624705480 0.721370690 #END data_TH1_02826 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 13.3383 _cell_length_b 17.5171 _cell_length_c 21.5678 _cell_angle_alpha 90.0 _cell_angle_beta 143.5667 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.980934640 0.028146110 0.360245500 C2 C 1.259211710 0.311712450 0.592598180 C3 C 1.305034020 -0.006398790 0.363236770 C4 C 1.100508230 0.106084840 0.511849260 C5 C 1.167748850 0.175948240 0.566385040 C6 C 1.469462670 -0.144961070 0.425248570 C7 C 1.118390380 0.070884410 0.332842290 C8 C 1.414838170 -0.014287390 0.362317670 C9 C 1.188451450 0.237762190 0.535692840 C10 C 1.283884370 -0.067264630 0.394601500 C11 C 1.280105970 0.251815090 0.705557250 C12 C 1.141076240 0.228936790 0.449646960 C13 C 0.814646490 0.053731630 0.248266850 C14 C 1.179431270 -0.059151570 0.395153430 C15 C 1.017936530 0.141521380 0.301947560 C16 C 1.075434800 0.160791300 0.396330110 C17 C 0.516367780 0.052954030 0.079981310 C18 C 1.055291440 0.099166710 0.427957970 C19 C 0.657968970 0.022527900 0.181396270 C20 C 1.098229060 0.009311290 0.364509720 C21 C 0.386152080 0.146849450 -0.059348510 C22 C 1.220382310 0.062861270 0.332348860 C23 C 0.696306310 0.144956250 0.117528350 C24 C 0.834652660 0.115331060 0.216536810 C25 C 0.534551330 0.114289460 0.047405960 C26 C 0.217343420 0.051151750 -0.088027310 C27 C 1.495194800 -0.088731780 0.395995530 C28 C 1.303273400 0.313434230 0.680116130 C29 C 0.226103110 0.110045320 -0.124231730 N1 N 1.367357500 -0.135354070 0.424960210 N2 N 1.214520940 0.184796800 0.651108170 N3 N 0.357029990 0.022886750 0.010799570 H1 H 0.965431060 -0.019381340 0.384686980 H2 H 1.352040460 -0.178830300 0.447371430 H3 H 1.085049320 0.058728820 0.536170820 H4 H 1.199606090 0.140490670 0.672936540 H5 H 1.158617620 0.277591780 0.427994190 H6 H 1.163951290 -0.106476870 0.419493140 H7 H 1.033429660 0.188975190 0.277548670 H8 H 0.642571490 -0.024816170 0.205764050 H9 H 1.239283400 0.108616050 0.308633460 H10 H 0.706081550 0.192143780 0.090075320 H11 H 0.344312450 -0.021000120 0.034273010 H12 H 0.113283660 0.131120380 -0.202832550 H13 H 1.355465550 0.365664410 0.724731950 H14 H 1.576747180 -0.098094170 0.397079450 H15 H 1.312058290 0.252021780 0.770286900 H16 H 1.528056220 -0.200624780 0.450494980 H17 H 0.099602790 0.023097800 -0.135073280 O1 O 1.434934440 0.038116350 0.335261170 O2 O 0.399402940 0.200302880 -0.089232860 O3 O 1.278294680 0.366268260 0.567069860 #END data_TH1_02827 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 11.1699 _cell_length_b 19.1385 _cell_length_c 14.4415 _cell_angle_alpha 90.0 _cell_angle_beta 77.0166 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.230312310 0.178949880 0.863377330 C2 C 0.246162910 -0.023392780 1.159321610 C3 C 0.610061490 0.243431170 0.794285420 C4 C 0.181398120 0.054644140 0.932420700 C5 C 0.186961630 0.006915810 1.005712570 C6 C 0.746221800 0.245087380 0.607158260 C7 C 0.418146790 0.221013410 0.906179150 C8 C 0.740531030 0.266278740 0.775673270 C9 C 0.239788310 0.026487110 1.081626390 C10 C 0.555800230 0.223016000 0.719486650 C11 C 0.144551470 -0.107491560 1.074090670 C12 C 0.287134720 0.094485600 1.083462880 C13 C 0.164980800 0.241093820 0.919258500 C14 C 0.431994400 0.201453890 0.737958620 C15 C 0.328437780 0.216418190 1.002893360 C16 C 0.281788820 0.141136970 1.011989850 C17 C 0.015078330 0.332494500 0.959938860 C18 C 0.228487290 0.120817630 0.936165090 C19 C 0.064619070 0.275834570 0.901326740 C20 C 0.364771140 0.200646790 0.830414100 C21 C 0.015796970 0.412997610 1.097957460 C22 C 0.538994210 0.242045960 0.888015720 C23 C 0.169767240 0.316791310 1.052209250 C24 C 0.218245710 0.261481350 0.995074460 C25 C 0.067243160 0.353327270 1.035672400 C26 C -0.135896530 0.423698090 0.999417450 C27 C 0.803920510 0.265353220 0.675768690 C28 C 0.194080900 -0.092017440 1.149042930 C29 C -0.090162810 0.446378590 1.073351580 N1 N 0.625969710 0.224431390 0.627320190 N2 N 0.140469780 -0.060042550 1.004085540 N3 N -0.085804430 0.368552800 0.943830200 H1 H 0.189183570 0.163242090 0.804890630 H2 H 0.586956700 0.209802920 0.573908520 H3 H 0.140442070 0.039018690 0.874149050 H4 H 0.102718350 -0.073935440 0.949696390 H5 H 0.327212440 0.107931790 1.142863680 H6 H 0.390988460 0.185803030 0.679724010 H7 H 0.369513130 0.232100080 1.061287840 H8 H 0.023678780 0.260178040 0.843059800 H9 H 0.583457530 0.258076760 0.944006880 H10 H 0.207797080 0.334120370 1.111063160 H11 H -0.122981660 0.353557110 0.889600280 H12 H -0.131842180 0.490168600 1.116010280 H13 H 0.195946610 -0.130702750 1.203294490 H14 H 0.899167470 0.281409760 0.657541860 H15 H 0.105418490 -0.158174080 1.065254120 H16 H 0.791799580 0.244058780 0.532575660 H17 H -0.214535200 0.447831910 0.980066730 O1 O 0.789517060 0.284255760 0.839920250 O2 O 0.059988840 0.431974180 1.164323970 O3 O 0.291892400 -0.007332360 1.226099270 #END data_TH1_02828 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,+z 3 1/4-x,1/4+y,1/4+z 4 1/4+x,1/4-y,1/4+z 5 +x,1/2+y,1/2+z 6 -x,1/2-y,1/2+z 7 1/4-x,3/4+y,3/4+z 8 1/4+x,3/4-y,3/4+z 9 1/2+x,+y,1/2+z 10 1/2-x,-y,1/2+z 11 3/4-x,1/4+y,3/4+z 12 3/4+x,1/4-y,3/4+z 13 1/2+x,1/2+y,+z 14 1/2-x,1/2-y,+z 15 3/4-x,3/4+y,1/4+z 16 3/4+x,3/4-y,1/4+z _cell_length_a 22.6812 _cell_length_b 55.1081 _cell_length_c 11.1992 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.871629710 0.690999440 0.653630590 C2 C 0.920103970 0.778163010 0.380561130 C3 C 0.771854480 0.650576040 0.392911590 C4 C 0.947136950 0.722455650 0.575292300 C5 C 0.957155410 0.743697820 0.508106970 C6 C 0.800033510 0.602683430 0.336719550 C7 C 0.791960890 0.686840960 0.506985940 C8 C 0.735544540 0.637740450 0.302172600 C9 C 0.910077430 0.755747320 0.451636730 C10 C 0.819469780 0.638934780 0.449606130 C11 C 1.024671360 0.773591400 0.432090450 C12 C 0.852714630 0.746299270 0.463094130 C13 C 0.824497830 0.699456110 0.741742860 C14 C 0.853598020 0.651280220 0.535533490 C15 C 0.783856770 0.712927190 0.550118840 C16 C 0.842854070 0.725568460 0.528627080 C17 C 0.778433650 0.705286990 0.932666320 C18 C 0.890520940 0.713644820 0.584894210 C19 C 0.825717660 0.696361300 0.863731580 C20 C 0.839657470 0.674939270 0.563261020 C21 C 0.680553430 0.726675590 0.949608120 C22 C 0.758698260 0.674762820 0.423144920 C23 C 0.730683890 0.720072710 0.752988410 C24 C 0.776793400 0.711371930 0.685564940 C25 C 0.730663250 0.717186830 0.877838400 C26 C 0.733083280 0.710925660 1.124781200 C27 C 0.753704680 0.612814140 0.278944650 C28 C 0.981395130 0.786043590 0.375606230 C29 C 0.685850960 0.722526150 1.077688130 N1 N 0.832311970 0.615131950 0.419665540 N2 N 1.013560050 0.753035180 0.496649240 N3 N 0.778289300 0.702471350 1.055547830 H1 H 0.908424260 0.681806830 0.697017560 H2 H 0.866401090 0.606837520 0.460344510 H3 H 0.983774820 0.713293080 0.618520260 H4 H 1.047180260 0.744383160 0.537124790 H5 H 0.817429190 0.755996370 0.418538270 H6 H 0.890252340 0.642131020 0.578773000 H7 H 0.747118740 0.722104890 0.506789250 H8 H 0.862372610 0.687202510 0.906919490 H9 H 0.721767070 0.683211170 0.377907540 H10 H 0.693266920 0.729311400 0.713494430 H11 H 0.812515200 0.693950740 1.094590970 H12 H 0.650780170 0.729002710 1.134837960 H13 H 0.991597980 0.802249630 0.325204570 H14 H 0.729031470 0.602490440 0.213760240 H15 H 1.070446760 0.779168600 0.429436350 H16 H 0.814173870 0.584195330 0.320650330 H17 H 0.737789550 0.707677570 1.219694070 O1 O 0.693864150 0.647577460 0.251727550 O2 O 0.638492790 0.737094920 0.903472980 O3 O 0.879644160 0.788926720 0.330624570 #END data_TH1_02829 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,+y,1/2-z 4 1/2-x,1/2-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,-y,1/2+z 8 1/2+x,1/2+y,1/2-z _cell_length_a 11.4725 _cell_length_b 31.7925 _cell_length_c 16.2954 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.273095260 0.666280060 0.320199840 C2 C -0.185015130 0.717186640 0.433226470 C3 C 0.180127670 0.555971160 0.180631130 C4 C 0.116928760 0.724534770 0.336156180 C5 C 0.004992150 0.735705850 0.364465740 C6 C 0.257187030 0.544702280 0.019897000 C7 C 0.174762950 0.598311780 0.303644620 C8 C 0.144718540 0.517172540 0.136180070 C9 C -0.066817760 0.705772300 0.403115750 C10 C 0.250975940 0.586486370 0.142843080 C11 C -0.144161470 0.788142890 0.381413720 C12 C -0.025380200 0.664431680 0.413173450 C13 C 0.328388140 0.647936380 0.397609610 C14 C 0.284037170 0.623157180 0.185580310 C15 C 0.142071180 0.610361570 0.391429210 C16 C 0.083843730 0.653471710 0.385579020 C17 C 0.474110900 0.638522350 0.501791400 C18 C 0.155082580 0.683836470 0.346873550 C19 C 0.435637130 0.658511520 0.429456010 C20 C 0.245946610 0.628707980 0.264983740 C21 C 0.443768350 0.586923370 0.617278530 C22 C 0.142585380 0.562538960 0.261839170 C23 C 0.294937300 0.598075750 0.506941770 C24 C 0.257247250 0.617551320 0.436344540 C25 C 0.404118660 0.608211600 0.540970360 C26 C 0.621220220 0.629588520 0.605473850 C27 C 0.189282250 0.514156580 0.052629780 C28 C -0.217521870 0.760904300 0.419054750 C29 C 0.558242410 0.600197360 0.646148580 N1 N 0.287783170 0.579936500 0.062918990 N2 N -0.036033500 0.776362200 0.354636720 N3 N 0.581521130 0.648429780 0.535416390 H1 H 0.328017640 0.689720460 0.290337400 H2 H 0.338473250 0.601811950 0.036000910 H3 H 0.171662240 0.747873080 0.306405400 H4 H 0.015493070 0.797728640 0.326960320 H5 H -0.082773420 0.642129020 0.443158720 H6 H 0.338742690 0.646514190 0.155859770 H7 H 0.087227710 0.586955910 0.421240600 H8 H 0.490325930 0.681859220 0.399692550 H9 H 0.088137670 0.538456120 0.289190510 H10 H 0.243138500 0.574613710 0.538563550 H11 H 0.631459820 0.670126820 0.507280010 H12 H 0.592055310 0.585858420 0.701428650 H13 H -0.302545830 0.771183200 0.439544820 H14 H 0.166577160 0.486644750 0.017012680 H15 H -0.166774400 0.820733170 0.370362950 H16 H 0.291099170 0.543012670 -0.042051450 H17 H 0.706409240 0.639847850 0.625985060 O1 O 0.082967980 0.490204070 0.168051330 O2 O 0.384035890 0.560404980 0.652334460 O3 O -0.248949270 0.691539050 0.467053740 #END data_TH1_02830 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,+z 3 1/4-x,1/4+y,1/4+z 4 1/4+x,1/4-y,1/4+z 5 +x,1/2+y,1/2+z 6 -x,1/2-y,1/2+z 7 1/4-x,3/4+y,3/4+z 8 1/4+x,3/4-y,3/4+z 9 1/2+x,+y,1/2+z 10 1/2-x,-y,1/2+z 11 3/4-x,1/4+y,3/4+z 12 3/4+x,1/4-y,3/4+z 13 1/2+x,1/2+y,+z 14 1/2-x,1/2-y,+z 15 3/4-x,3/4+y,1/4+z 16 3/4+x,3/4-y,1/4+z _cell_length_a 14.3213 _cell_length_b 23.7144 _cell_length_c 36.3663 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.580039540 0.666629320 0.611047690 C2 C 0.208020380 0.634933830 0.670555960 C3 C 0.741777150 0.653435300 0.710748150 C4 C 0.420964890 0.614785730 0.608898460 C5 C 0.331068510 0.608308860 0.624134990 C6 C 0.895318960 0.581582180 0.715632120 C7 C 0.614730380 0.691923190 0.674995740 C8 C 0.794341910 0.651031640 0.745976500 C9 C 0.302648330 0.641386080 0.654258620 C10 C 0.768491970 0.620309860 0.680405990 C11 C 0.181698790 0.561973000 0.623843960 C12 C 0.365265970 0.681116360 0.669025830 C13 C 0.582262980 0.729736810 0.602661770 C14 C 0.718144430 0.622933020 0.647131060 C15 C 0.529216950 0.728282670 0.666726160 C16 C 0.453033190 0.687493950 0.654191610 C17 C 0.606014010 0.813285610 0.566542330 C18 C 0.480695500 0.654011920 0.623939820 C19 C 0.607752920 0.754043710 0.569770400 C20 C 0.642300050 0.658437020 0.644733040 C21 C 0.576555160 0.909669840 0.593364780 C22 C 0.663955700 0.689309830 0.707450310 C23 C 0.552997910 0.821075550 0.629700050 C24 C 0.554657600 0.763262090 0.632901460 C25 C 0.578661820 0.847155730 0.596443480 C26 C 0.630271220 0.896401500 0.529876810 C27 C 0.873344160 0.612289830 0.745819270 C28 C 0.150029570 0.592412210 0.652785180 C29 C 0.604692510 0.931375320 0.557544920 N1 N 0.845104730 0.585043930 0.683734350 N2 N 0.269302630 0.569235410 0.609666570 N3 N 0.631241930 0.839070030 0.533849750 H1 H 0.601345450 0.640782580 0.587708610 H2 H 0.864096910 0.561379890 0.661988660 H3 H 0.442216240 0.589047810 0.585651680 H4 H 0.289786970 0.545610690 0.588113620 H5 H 0.341279280 0.705920290 0.692213390 H6 H 0.739340970 0.597195340 0.623876360 H7 H 0.507945510 0.754087000 0.690031860 H8 H 0.628977680 0.728286390 0.546528970 H9 H 0.645187060 0.714263920 0.731305850 H10 H 0.532291250 0.848323550 0.652201170 H11 H 0.650790780 0.814753030 0.512490300 H12 H 0.604656130 0.976568730 0.553546500 H13 H 0.080346570 0.585679950 0.663376720 H14 H 0.914440550 0.608610960 0.770655080 H15 H 0.139633790 0.530212970 0.610285960 H16 H 0.953741330 0.552589670 0.714996280 H17 H 0.651383010 0.911746190 0.503082840 O1 O 0.772138210 0.679568100 0.772745190 O2 O 0.552943500 0.939931480 0.619121770 O3 O 0.181944960 0.663360050 0.696828440 #END data_TH1_02831 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,-y,1/2-z 3 -x,1/2+y,1/2-z 4 1/2-x,1/2-y,+z 5 -x,-y,-z 6 1/2-x,+y,1/2+z 7 +x,1/2-y,1/2+z 8 1/2+x,1/2+y,-z _cell_length_a 32.6287 _cell_length_b 14.4836 _cell_length_c 11.6424 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.140869170 0.930847370 0.195841270 C2 C 0.062536700 0.896545430 -0.249263550 C3 C 0.076030290 1.167747170 0.327805530 C4 C 0.103607060 0.828943960 0.045810000 C5 C 0.084791630 0.823357620 -0.062994100 C6 C 0.039838560 1.165594990 0.544669400 C7 C 0.114932000 1.089311920 0.180723050 C8 C 0.054169000 1.251901460 0.367800710 C9 C 0.082303490 0.901601960 -0.134350880 C10 C 0.078541410 1.088469640 0.397367860 C11 C 0.050008810 0.733086130 -0.206362780 C12 C 0.098875040 0.985729080 -0.095624550 C13 C 0.182950250 0.970071990 0.165391670 C14 C 0.099355400 1.009057770 0.358575540 C15 C 0.136661990 1.076482050 0.065599510 C16 C 0.117248550 0.991311160 0.010544120 C17 C 0.256415210 0.979985660 0.164498490 C18 C 0.119546410 0.912213600 0.081354780 C19 C 0.220205470 0.935351710 0.200358760 C20 C 0.117229600 1.010158800 0.251436560 C21 C 0.292568280 1.106487800 0.055670250 C22 C 0.094606110 1.166757630 0.218728970 C23 C 0.216061180 1.092672370 0.059706710 C24 C 0.180688500 1.049202340 0.094627730 C25 C 0.254590990 1.058837940 0.094026620 C26 C 0.330020910 0.988622880 0.164787550 C27 C 0.036298000 1.244034750 0.482112410 C28 C 0.046604560 0.805650510 -0.279121840 C29 C 0.330413190 1.064656870 0.097069830 N1 N 0.060229520 1.089648270 0.504668460 N2 N 0.068447640 0.740667480 -0.101324840 N3 N 0.294376040 0.946852170 0.198146760 H1 H 0.142631050 0.869798790 0.250440030 H2 H 0.062064730 1.032847030 0.554299560 H3 H 0.105367430 0.768152410 0.100222970 H4 H 0.070260080 0.684770710 -0.050122840 H5 H 0.096464200 1.044687880 -0.152577790 H6 H 0.101118100 0.948232840 0.412930290 H7 H 0.134899720 1.137439850 0.011086730 H8 H 0.221949590 0.874544990 0.254749590 H9 H 0.092126940 1.228878630 0.167265210 H10 H 0.215696640 1.153499830 0.005467770 H11 H 0.295609140 0.890422160 0.248573140 H12 H 0.359126850 1.096131200 0.072148080 H13 H 0.031841730 0.797449000 -0.361668840 H14 H 0.019964780 1.302973330 0.516149640 H15 H 0.038366870 0.665052020 -0.227052680 H16 H 0.026770030 1.158463830 0.629732970 H17 H 0.357819140 0.956578630 0.196369020 O1 O 0.051632470 1.321695680 0.308415210 O2 O 0.291620240 1.175339060 -0.005749690 O3 O 0.060051950 0.963993220 -0.312722520 #END data_TH1_02832 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,1/2+z 3 1/2-x,+y,1/2+z 4 1/2+x,-y,+z _cell_length_a 12.3901 _cell_length_b 16.0707 _cell_length_c 21.5633 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.884178140 0.730915400 0.522941050 C2 C 0.697272080 0.808141550 0.283173430 C3 C 0.619144180 0.596412790 0.605293240 C4 C 0.899536490 0.729883110 0.403160500 C5 C 0.851416580 0.749593250 0.345754420 C6 C 0.649183080 0.440903910 0.659890060 C7 C 0.693788510 0.715248920 0.551782870 C8 C 0.524135020 0.553596620 0.632808440 C9 C 0.748821260 0.787066530 0.343435970 C10 C 0.722241340 0.559677680 0.606593990 C11 C 0.859897070 0.750689550 0.234335760 C12 C 0.694706340 0.804659830 0.399294420 C13 C 0.880897310 0.814728750 0.556311260 C14 C 0.811771090 0.600847880 0.580368160 C15 C 0.694466570 0.800149920 0.519922570 C16 C 0.741544970 0.785463360 0.455365100 C17 C 0.949609180 0.930623960 0.614471850 C18 C 0.844618070 0.747847050 0.457042050 C19 C 0.966248010 0.852875050 0.585719610 C20 C 0.796886820 0.677670250 0.553403720 C21 C 0.828878570 1.050773940 0.643353180 C22 C 0.606499750 0.674976240 0.577405150 C23 C 0.761756060 0.928270080 0.582774800 C24 C 0.777844670 0.852383670 0.554690360 C25 C 0.847393210 0.968795550 0.613195450 C26 C 1.020107880 1.046055480 0.672752320 C27 C 0.547971670 0.472746700 0.660195680 C28 C 0.761546200 0.786737580 0.228859190 C29 C 0.923927120 1.086104630 0.673225150 N1 N 0.734434070 0.482356490 0.634069110 N2 N 0.904465730 0.732335340 0.290707300 N3 N 1.033730430 0.970648800 0.644449260 H1 H 0.963702310 0.701889080 0.524206130 H2 H 0.808276000 0.456187860 0.634948500 H3 H 0.978745720 0.700968050 0.404441420 H4 H 0.977865480 0.705516380 0.292475610 H5 H 0.615843110 0.833514880 0.395934110 H6 H 0.890998210 0.571959290 0.581617320 H7 H 0.615058910 0.829126230 0.518658950 H8 H 1.045448150 0.823943130 0.586974770 H9 H 0.526101920 0.701576420 0.577160130 H10 H 0.684063020 0.959282860 0.582619550 H11 H 1.106800850 0.943221770 0.645306000 H12 H 0.915720020 1.145714090 0.696025050 H13 H 0.728463920 0.800485800 0.183588580 H14 H 0.482187940 0.438419390 0.680991300 H15 H 0.908820230 0.734353010 0.194525360 H16 H 0.668440280 0.380954860 0.680006790 H17 H 1.091598100 1.071324030 0.694690420 O1 O 0.433591930 0.584583750 0.632124650 O2 O 0.740354100 1.085056080 0.642765750 O3 O 0.607868790 0.840803560 0.280178760 #END data_TH1_02833 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 3/4-y,1/4+x,1/4+z 3 -x,1/2-y,+z 4 1/4+y,1/4-x,1/4+z 5 1/2+x,1/2+y,1/2+z 6 1/4-y,3/4+x,3/4+z 7 1/2-x,-y,1/2+z 8 3/4+y,3/4-x,3/4+z 9 -x,-y,-z 10 1/4+y,3/4-x,3/4-z 11 +x,1/2+y,-z 12 3/4-y,3/4+x,3/4-z 13 1/2-x,1/2-y,1/2-z 14 3/4+y,1/4-x,1/4-z 15 1/2+x,+y,1/2-z 16 1/4-y,1/4+x,1/4-z _cell_length_a 19.8336 _cell_length_b 19.8336 _cell_length_c 35.1974 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.244310910 -0.094025750 0.318083900 C2 C 0.066639780 -0.070679440 0.187881780 C3 C 0.097328250 -0.090134560 0.408397390 C4 C 0.205572590 -0.138403940 0.252413960 C5 C 0.161481630 -0.131082400 0.221261270 C6 C 0.096674350 -0.187633580 0.465437210 C7 C 0.146929910 -0.045217260 0.351061950 C8 C 0.045191640 -0.085664960 0.438653620 C9 C 0.113398970 -0.078903580 0.220580010 C10 C 0.145471500 -0.142271100 0.408349410 C11 C 0.122762240 -0.169410760 0.160220360 C12 C 0.109865580 -0.034003810 0.251473150 C13 C 0.276375260 -0.024103740 0.320288670 C14 C 0.194688950 -0.146011350 0.379519550 C15 C 0.155882700 0.002838700 0.317520640 C16 C 0.152855450 -0.041074220 0.281902820 C17 C 0.365740030 0.057277730 0.324291480 C18 C 0.200914240 -0.093690010 0.282228850 C19 C 0.344342420 -0.010434630 0.322408740 C20 C 0.194989940 -0.097832170 0.351348540 C21 C 0.340412930 0.181783700 0.325983450 C22 C 0.098932130 -0.041645190 0.379224250 C23 C 0.249335980 0.094609260 0.321821500 C24 C 0.228359280 0.028551930 0.319983970 C25 C 0.318447760 0.110184800 0.324010590 C26 C 0.456020260 0.137907560 0.328312880 C27 C 0.048984730 -0.138848780 0.467148450 C28 C 0.075424730 -0.120380420 0.157785440 C29 C 0.413201170 0.191104430 0.328160660 N1 N 0.143765380 -0.189918210 0.437095400 N2 N 0.164829510 -0.175201120 0.190822690 N3 N 0.433719510 0.072759120 0.326451720 H1 H 0.281377490 -0.134632880 0.318320700 H2 H 0.178262170 -0.227178990 0.437005510 H3 H 0.242499630 -0.178845900 0.252661810 H4 H 0.199269890 -0.212501680 0.191371100 H5 H 0.072299290 0.005617720 0.250087360 H6 H 0.231619980 -0.186450190 0.379743800 H7 H 0.118868410 0.043381010 0.317285410 H8 H 0.381250190 -0.050894400 0.322646580 H9 H 0.061182420 -0.002150210 0.380069720 H10 H 0.214205010 0.136476640 0.321664910 H11 H 0.467470560 0.034822780 0.326649200 H12 H 0.432407020 0.242071390 0.329668460 H13 H 0.042887020 -0.117130020 0.133194740 H14 H 0.012407640 -0.138418000 0.489937600 H15 H 0.130038140 -0.206765620 0.138148070 H16 H 0.100283370 -0.227548210 0.486343160 H17 H 0.510236030 0.143839240 0.329914460 O1 O 0.002774190 -0.040607840 0.439187910 O2 O 0.299961830 0.228622360 0.325785400 O3 O 0.024359720 -0.025527270 0.186760400 #END data_TH1_02834 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 17.0896 _cell_length_b 40.9578 _cell_length_c 8.9455 _cell_angle_alpha 90.0 _cell_angle_beta 34.8152 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.007064670 0.110754220 0.345892790 C2 C -0.562030940 0.072921600 1.167741440 C3 C 0.074209530 0.158360930 -0.183303890 C4 C -0.240705380 0.109861560 0.838300590 C5 C -0.378093320 0.100248290 1.032534160 C6 C 0.188523390 0.220626680 -0.379319230 C7 C -0.002520420 0.112874320 0.087135000 C8 C 0.094456460 0.173287310 -0.364976190 C9 C -0.417459550 0.083187380 0.964621940 C10 C 0.111663930 0.175130730 -0.110931940 C11 C -0.610521720 0.098479340 1.486197440 C12 C -0.317689720 0.075825130 0.699653060 C13 C 0.082942730 0.078359920 0.209138230 C14 C 0.092019550 0.160739090 0.061454040 C15 C -0.063050330 0.079246740 0.215221850 C16 C -0.183552460 0.085189460 0.509816030 C17 C 0.239959610 0.035426100 0.026822330 C18 C -0.145379780 0.102308520 0.580663060 C19 C 0.179183670 0.065821370 0.155049750 C20 C 0.035545710 0.129978460 0.158226060 C21 C 0.266382400 -0.013958170 -0.180286310 C22 C 0.016733730 0.126958480 -0.081147840 C23 C 0.104318660 0.031563660 0.012955400 C24 C 0.044899050 0.061227000 0.138081380 C25 C 0.202989320 0.018115220 -0.044990980 C26 C 0.397844870 -0.007283390 -0.154630650 C27 C 0.154772770 0.205835990 -0.456704540 C28 C -0.655130520 0.082030490 1.434157830 C29 C 0.366917800 -0.025164810 -0.228939590 N1 N 0.168198400 0.206031210 -0.211774200 N2 N -0.476509730 0.107465910 1.293443930 N3 N 0.337101880 0.022132280 -0.030481540 H1 H 0.036454980 0.123963340 0.400668960 H2 H 0.194925130 0.217985930 -0.159729530 H3 H -0.211387640 0.123020100 0.892776110 H4 H -0.448114910 0.119677000 1.341590340 H5 H -0.351283110 0.062669400 0.653785560 H6 H 0.121278710 0.173887250 0.116070370 H7 H -0.092399010 0.066059900 0.160527560 H8 H 0.208442320 0.078985940 0.209621890 H9 H -0.011006310 0.114692060 -0.140666030 H10 H 0.078096490 0.017635320 -0.044908260 H11 H 0.363401960 0.034560990 0.021079290 H12 H 0.416769780 -0.048352950 -0.326866580 H13 H -0.761842170 0.075264100 1.590992950 H14 H 0.172116390 0.218025940 -0.589477680 H15 H -0.678150480 0.105451280 1.682835340 H16 H 0.233420720 0.244795050 -0.445380610 H17 H 0.472240060 -0.015209250 -0.189092480 O1 O 0.062433550 0.159064430 -0.430371540 O2 O 0.235554510 -0.029421660 -0.244564700 O3 O -0.598395040 0.058038200 1.112473030 #END data_TH1_02835 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 23.0498 _cell_length_b 8.676 _cell_length_c 52.2438 _cell_angle_alpha 90.0 _cell_angle_beta 28.7319 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.322633760 0.860840910 0.400193760 C2 C 0.696271750 0.996993220 0.181265530 C3 C 0.489161360 0.478858170 0.375094880 C4 C 0.463521060 1.060392990 0.324089390 C5 C 0.554402660 1.088916180 0.270641700 C6 C 0.507044020 0.472129910 0.421385930 C7 C 0.424842580 0.610166220 0.361561020 C8 C 0.547676060 0.343483670 0.364733900 C9 C 0.600437220 0.968304600 0.237689340 C10 C 0.443562620 0.601370350 0.407512570 C11 C 0.687938680 1.267530420 0.198074090 C12 C 0.554496420 0.818443820 0.258814980 C13 C 0.225446450 0.783244320 0.421542250 C14 C 0.388231860 0.729162290 0.417073780 C15 C 0.406203580 0.635901050 0.340116560 C16 C 0.465799740 0.790389360 0.310969820 C17 C 0.026830350 0.738890250 0.481527480 C18 C 0.420348690 0.912546320 0.343635590 C19 C 0.105098460 0.822596300 0.467359960 C20 C 0.379419330 0.732426070 0.394196570 C21 C -0.010852940 0.527826080 0.463927420 C22 C 0.478813140 0.485529330 0.352275070 C23 C 0.194265650 0.579449480 0.402809020 C24 C 0.270786850 0.661014090 0.388920470 C25 C 0.070822550 0.616920750 0.449392490 C26 C -0.172816900 0.696463560 0.542139880 C27 C 0.552714110 0.350618490 0.390636680 C28 C 0.736071070 1.156824740 0.164289830 C29 C -0.136357630 0.578005940 0.513023470 N1 N 0.453880920 0.594482890 0.429913600 N2 N 0.599809080 1.236267930 0.249737360 N3 N -0.094695870 0.775493340 0.527350180 H1 H 0.287605820 0.955133760 0.425377060 H2 H 0.421189470 0.682270650 0.453096810 H3 H 0.428608150 1.154281700 0.349187030 H4 H 0.566743360 1.322392890 0.273386410 H5 H 0.591830750 0.728119020 0.232420490 H6 H 0.353328700 0.823111820 0.442155410 H7 H 0.441185830 0.541749030 0.314969920 H8 H 0.070235580 0.916518780 0.492437470 H9 H 0.514809040 0.389386980 0.327517730 H10 H 0.225309150 0.484949120 0.378929520 H11 H -0.125978590 0.862808190 0.550284980 H12 H -0.200366340 0.517724720 0.525784200 H13 H 0.805708180 1.185210110 0.123629330 H14 H 0.594247890 0.255527590 0.384648210 H15 H 0.716338870 1.386870550 0.186186010 H16 H 0.509957470 0.479465210 0.440947050 H17 H -0.265653890 0.735373410 0.578712230 O1 O 0.588020170 0.235544720 0.336575420 O2 O 0.025756990 0.421067400 0.436443870 O3 O 0.737606170 0.893370610 0.151893070 #END data_TH1_02836 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,1/2-z 3 -x,1/2+y,-z 4 1/2-x,-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,1/2+z 7 +x,1/2-y,+z 8 1/2+x,+y,1/2-z _cell_length_a 10.5415 _cell_length_b 47.588 _cell_length_c 13.3164 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.035528550 0.911141910 0.316062410 C2 C 0.363693740 0.901857340 0.664032910 C3 C -0.219091290 0.975925130 0.419589170 C4 C 0.262409730 0.910289400 0.390627130 C5 C 0.339031040 0.907951490 0.477013950 C6 C -0.270637410 1.023275400 0.303309660 C7 C -0.109247200 0.931749510 0.440002370 C8 C -0.307852730 0.997418840 0.459996420 C9 C 0.283860410 0.904349880 0.572400320 C10 C -0.161966460 0.979249640 0.324797410 C11 C 0.546725440 0.906975140 0.551653950 C12 C 0.150876270 0.903110590 0.580497550 C13 C -0.045015940 0.884524420 0.322918370 C14 C -0.077956080 0.958731790 0.287216840 C15 C -0.068795490 0.904499960 0.491502110 C16 C 0.075944480 0.905389710 0.496266810 C17 C -0.141656820 0.841707460 0.265870150 C18 C 0.132557730 0.908998400 0.400920900 C19 C -0.064156050 0.865283360 0.247181800 C20 C -0.052526790 0.935344130 0.344690150 C21 C -0.280604590 0.813071510 0.381023740 C22 C -0.191223010 0.951796390 0.476558600 C23 C -0.177336240 0.857878060 0.436326310 C24 C -0.101729650 0.880901630 0.418220520 C25 C -0.198691420 0.837850270 0.360437600 C26 C -0.237522510 0.798892610 0.207167180 C27 C -0.328709180 1.021363490 0.393781800 C28 C 0.499759120 0.903484490 0.645501080 C29 C -0.295131730 0.793937850 0.296340320 N1 N -0.189571400 1.003017460 0.268907110 N2 N 0.469926380 0.909170120 0.469282250 N3 N -0.162854390 0.821964670 0.191329310 H1 H 0.079260920 0.913927490 0.242519490 H2 H -0.148591410 1.005352990 0.201100240 H3 H 0.305931560 0.913065110 0.317359060 H4 H 0.509198720 0.911749780 0.400957140 H5 H 0.111341870 0.900327070 0.654983100 H6 H -0.034372910 0.961497560 0.213966750 H7 H -0.112461450 0.901720860 0.564935010 H8 H -0.020588090 0.868065240 0.173933900 H9 H -0.236739740 0.949859450 0.549224290 H10 H -0.222604130 0.854304970 0.508293770 H11 H -0.121950840 0.824766790 0.123719540 H12 H -0.353652830 0.775489020 0.306529380 H13 H 0.563004040 0.901817500 0.709176330 H14 H -0.392355890 1.037745180 0.418899350 H15 H 0.647503130 0.908226990 0.536420100 H16 H -0.284960870 1.040900410 0.253102120 H17 H -0.247201570 0.784920040 0.143414030 O1 O -0.358587600 0.994907480 0.542478530 O2 O -0.331207780 0.809338470 0.462964050 O3 O 0.317396710 0.898717140 0.747864590 #END data_TH1_02837 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 1/2-x,1/2+y,-z 4 -x,-y,+z _cell_length_a 17.4349 _cell_length_b 17.8797 _cell_length_c 9.8887 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.293754910 0.615008140 0.989509860 C2 C 0.088682260 0.870082170 1.012214100 C3 C 0.351316370 0.618330410 0.565283360 C4 C 0.255048850 0.740484730 1.101159610 C5 C 0.203979750 0.801618760 1.103482810 C6 C 0.503282960 0.613626760 0.478105130 C7 C 0.259961280 0.619453580 0.748895490 C8 C 0.366944280 0.619641690 0.417472370 C9 C 0.142904810 0.805890270 1.010726490 C10 C 0.411582920 0.614789200 0.659767120 C11 C 0.164618550 0.918461810 1.201953430 C12 C 0.133424560 0.748215440 0.915347680 C13 C 0.238823140 0.548738400 1.000807710 C14 C 0.396096060 0.613562960 0.799697150 C15 C 0.181332860 0.621578540 0.816954450 C16 C 0.183213770 0.688507880 0.912927280 C17 C 0.189140090 0.433046200 1.087646160 C18 C 0.244308090 0.684898810 1.006649690 C19 C 0.244964130 0.490084740 1.090405420 C20 C 0.321012690 0.615886290 0.842708920 C21 C 0.068801330 0.376066780 0.990971430 C22 C 0.275185080 0.620642480 0.612360190 C23 C 0.123291260 0.496552470 0.904539750 C24 C 0.177725060 0.552270270 0.907082390 C25 C 0.128010110 0.435890040 0.994825030 C26 C 0.140400680 0.317124530 1.176130330 C27 C 0.448036970 0.616993630 0.382004490 C28 C 0.104773350 0.925972470 1.115683260 C29 C 0.080231230 0.316478170 1.089501880 N1 N 0.486445630 0.612522630 0.613134810 N2 N 0.213175740 0.858469120 1.197207250 N3 N 0.193639190 0.373275380 1.176364700 H1 H 0.340883810 0.612255770 1.061840460 H2 H 0.529478920 0.609988770 0.680919470 H3 H 0.302001710 0.737722430 1.173185380 H4 H 0.256918410 0.855300050 1.263476070 H5 H 0.085856730 0.753159500 0.845326860 H6 H 0.443021620 0.610821830 0.871780970 H7 H 0.134278790 0.624330100 0.744726420 H8 H 0.291918090 0.487357550 1.162433290 H9 H 0.230088600 0.623348940 0.537055550 H10 H 0.075547300 0.497101150 0.834328230 H11 H 0.237428560 0.371353770 1.242694360 H12 H 0.039066900 0.271243020 1.091802490 H13 H 0.067370280 0.974104170 1.121992370 H14 H 0.463199930 0.617792040 0.275959360 H15 H 0.177465720 0.959390380 1.279470710 H16 H 0.563814000 0.611622500 0.453702850 H17 H 0.149834060 0.273356090 1.250015340 O1 O 0.315192700 0.622739290 0.333498900 O2 O 0.015083250 0.377522070 0.910776600 O3 O 0.035096120 0.874838510 0.932162810 #END data_TH1_02838 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,+z 3 1/4-x,1/4+y,1/4+z 4 1/4+x,1/4-y,1/4+z 5 +x,1/2+y,1/2+z 6 -x,1/2-y,1/2+z 7 1/4-x,3/4+y,3/4+z 8 1/4+x,3/4-y,3/4+z 9 1/2+x,+y,1/2+z 10 1/2-x,-y,1/2+z 11 3/4-x,1/4+y,3/4+z 12 3/4+x,1/4-y,3/4+z 13 1/2+x,1/2+y,+z 14 1/2-x,1/2-y,+z 15 3/4-x,3/4+y,1/4+z 16 3/4+x,3/4-y,1/4+z _cell_length_a 23.6711 _cell_length_b 43.2084 _cell_length_c 11.2438 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.207685850 0.198774540 0.279918920 C2 C 0.129915860 0.208495000 -0.207772970 C3 C 0.381724730 0.173819150 0.218648180 C4 C 0.156680550 0.230331540 0.116147910 C5 C 0.138440880 0.231833170 -0.003092160 C6 C 0.469929150 0.205560050 0.328659960 C7 C 0.281535650 0.167141790 0.187029820 C8 C 0.440706770 0.163955030 0.193446980 C9 C 0.148950890 0.207174620 -0.081839120 C10 C 0.370312030 0.198607730 0.296225970 C11 C 0.091673600 0.259776690 -0.159691330 C12 C 0.177981900 0.180926530 -0.039954190 C13 C 0.181103330 0.168426860 0.321474710 C14 C 0.314215440 0.207760960 0.319492490 C15 C 0.227647030 0.152886090 0.136160520 C16 C 0.195817220 0.179421070 0.076393350 C17 C 0.127940230 0.134608810 0.448747730 C18 C 0.184986650 0.204344030 0.154553370 C19 C 0.149543770 0.164279130 0.423116580 C20 C 0.270657480 0.192072350 0.265123800 C21 C 0.115850620 0.078181520 0.397853390 C22 C 0.336313380 0.158239450 0.164430460 C23 C 0.170809820 0.114541640 0.268564820 C24 C 0.191931330 0.143483380 0.243408890 C25 C 0.138411730 0.109573970 0.371752130 C26 C 0.074533680 0.101151880 0.577497400 C27 C 0.483801700 0.181938880 0.255052190 C28 C 0.100409280 0.236892850 -0.239936120 C29 C 0.083041340 0.076116690 0.507253980 N1 N 0.415088940 0.213896330 0.349447570 N2 N 0.109873510 0.257637050 -0.044572940 N3 N 0.096047970 0.129649730 0.550235040 H1 H 0.199320440 0.218011430 0.340180120 H2 H 0.406825160 0.231626450 0.404927160 H3 H 0.148358240 0.249488160 0.176201130 H4 H 0.102402000 0.275254460 0.011925480 H5 H 0.185416290 0.162340650 -0.102791410 H6 H 0.305862650 0.226921080 0.379510600 H7 H 0.236003690 0.133679430 0.075987450 H8 H 0.141222130 0.183444990 0.483126690 H9 H 0.346508240 0.139254520 0.105173160 H10 H 0.178119940 0.094796360 0.211116220 H11 H 0.088608080 0.147595940 0.605203050 H12 H 0.065462740 0.053872420 0.531255020 H13 H 0.085492650 0.239277720 -0.330394280 H14 H 0.527596320 0.175903820 0.240416400 H15 H 0.069837850 0.281033260 -0.181935130 H16 H 0.501352020 0.219179710 0.375190810 H17 H 0.050281050 0.100066200 0.659083880 O1 O 0.451528160 0.142405300 0.126057970 O2 O 0.124529760 0.056056780 0.331856950 O3 O 0.138688060 0.187240920 -0.277816610 #END data_TH1_02839 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 3/4-y,1/4+x,1/4+z 3 -x,1/2-y,+z 4 1/4+y,1/4-x,1/4+z 5 1/2+x,1/2+y,1/2+z 6 1/4-y,3/4+x,3/4+z 7 1/2-x,-y,1/2+z 8 3/4+y,3/4-x,3/4+z 9 -x,-y,-z 10 1/4+y,3/4-x,3/4-z 11 +x,1/2+y,-z 12 3/4-y,3/4+x,3/4-z 13 1/2-x,1/2-y,1/2-z 14 3/4+y,1/4-x,1/4-z 15 1/2+x,+y,1/2-z 16 1/4-y,1/4+x,1/4-z _cell_length_a 21.1007 _cell_length_b 21.1007 _cell_length_c 24.9394 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.406865260 -0.135715940 0.371910970 C2 C 0.369560810 -0.256336340 0.165357020 C3 C 0.374190530 0.059241250 0.327789320 C4 C 0.352168410 -0.222525650 0.314918340 C5 C 0.344349520 -0.250579680 0.264033370 C6 C 0.290140830 0.135483680 0.385013920 C7 C 0.424994040 -0.042294100 0.315452620 C8 C 0.365259430 0.126029870 0.310329190 C9 C 0.377420730 -0.227136790 0.219214410 C10 C 0.341130160 0.034687040 0.372185800 C11 C 0.295356780 -0.329892710 0.208559180 C12 C 0.418504310 -0.175190430 0.225843330 C13 C 0.478703450 -0.138692140 0.379080910 C14 C 0.349974060 -0.028716570 0.388392820 C15 C 0.468536710 -0.091484190 0.289708920 C16 C 0.426192430 -0.147748240 0.275476210 C17 C 0.577143760 -0.161070800 0.423533450 C18 C 0.392701560 -0.171754760 0.320157280 C19 C 0.510325340 -0.161718140 0.423278570 C20 C 0.391501910 -0.066360020 0.360109780 C21 C 0.681580760 -0.136354090 0.379144260 C22 C 0.416304510 0.019601180 0.299693580 C23 C 0.577457630 -0.114075850 0.334751240 C24 C 0.512243440 -0.114667220 0.334433030 C25 C 0.611115330 -0.137279090 0.379332860 C26 C 0.675171300 -0.183864230 0.468787830 C27 C 0.320428660 0.162021030 0.342721580 C28 C 0.325713000 -0.309676460 0.163868720 C29 C 0.710677220 -0.161662630 0.427627970 N1 N 0.299715660 0.073810300 0.399755040 N2 N 0.303940460 -0.301696140 0.257384280 N3 N 0.610394660 -0.183867970 0.467352440 H1 H 0.381010540 -0.154255980 0.406369150 H2 H 0.276110270 0.056142390 0.431510410 H3 H 0.326422760 -0.240976870 0.349251430 H4 H 0.280322150 -0.318390190 0.289507810 H5 H 0.443265160 -0.158261380 0.190556000 H6 H 0.324230890 -0.047204380 0.422713210 H7 H 0.494348300 -0.072969180 0.255301840 H8 H 0.484557680 -0.180178210 0.457596440 H9 H 0.441035290 0.039930010 0.265699650 H10 H 0.604994170 -0.096078370 0.301366100 H11 H 0.585990400 -0.200868940 0.498935690 H12 H 0.761854840 -0.162294370 0.429973600 H13 H 0.317917960 -0.332980700 0.125810210 H14 H 0.311835040 0.210955440 0.332059640 H15 H 0.262625000 -0.369435600 0.208237060 H16 H 0.256682020 0.161469330 0.409541820 H17 H 0.695937090 -0.202842100 0.505117850 O1 O 0.393630720 0.148315550 0.271718880 O2 O 0.712060190 -0.115788930 0.341003540 O3 O 0.397955810 -0.236573820 0.125787610 #END data_TH1_02840 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,+z 3 1/4-x,1/4+y,1/4+z 4 1/4+x,1/4-y,1/4+z 5 +x,1/2+y,1/2+z 6 -x,1/2-y,1/2+z 7 1/4-x,3/4+y,3/4+z 8 1/4+x,3/4-y,3/4+z 9 1/2+x,+y,1/2+z 10 1/2-x,-y,1/2+z 11 3/4-x,1/4+y,3/4+z 12 3/4+x,1/4-y,3/4+z 13 1/2+x,1/2+y,+z 14 1/2-x,1/2-y,+z 15 3/4-x,3/4+y,1/4+z 16 3/4+x,3/4-y,1/4+z _cell_length_a 42.5269 _cell_length_b 11.0771 _cell_length_c 26.7131 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.360652540 0.305909120 0.435389620 C2 C 0.271416360 0.494135560 0.290961210 C3 C 0.387991900 -0.022513450 0.360308150 C4 C 0.341284160 0.483625070 0.380448940 C5 C 0.319139850 0.526096810 0.345333510 C6 C 0.451061990 -0.081502270 0.345844320 C7 C 0.348919970 0.115607790 0.392342580 C8 C 0.395702620 -0.137224790 0.334127210 C9 C 0.294904780 0.450346630 0.327985480 C10 C 0.411865840 0.055072670 0.377529060 C11 C 0.299796180 0.686935410 0.293290600 C12 C 0.293048110 0.331334140 0.346176280 C13 C 0.339400980 0.260988490 0.477565210 C14 C 0.404282670 0.163617360 0.402316170 C15 C 0.316084910 0.164080070 0.403915460 C16 C 0.314640970 0.289725630 0.380448000 C17 C 0.320602340 0.239841470 0.561878010 C18 C 0.338861910 0.366732300 0.397566480 C19 C 0.342276470 0.289153160 0.527565340 C20 C 0.373121690 0.192713610 0.409452410 C21 C 0.273380580 0.110441950 0.581203270 C22 C 0.356365420 0.009700830 0.368159550 C23 C 0.294046370 0.135881920 0.494034760 C24 C 0.315180090 0.183922130 0.460492170 C25 C 0.296373970 0.162979920 0.545368160 C26 C 0.302179490 0.219912370 0.646592160 C27 C 0.429260620 -0.160050680 0.328371770 C28 C 0.275940480 0.618825940 0.275102030 C29 C 0.278357930 0.145461850 0.633194620 N1 N 0.442968270 0.023131100 0.369746520 N2 N 0.320911760 0.643164350 0.327355620 N3 N 0.322836370 0.266337900 0.612418520 H1 H 0.379335930 0.365361790 0.448581630 H2 H 0.460012650 0.078779860 0.382100440 H3 H 0.359898490 0.542813270 0.393597780 H4 H 0.338272920 0.697206220 0.339817730 H5 H 0.274120190 0.275291580 0.332082040 H6 H 0.422884880 0.222864750 0.415462740 H7 H 0.297431210 0.104714720 0.390740200 H8 H 0.360890540 0.348369070 0.540693660 H9 H 0.338541610 -0.051960280 0.354456330 H10 H 0.275136230 0.076424280 0.482522580 H11 H 0.340191080 0.321354060 0.624149000 H12 H 0.262399840 0.110186750 0.661121010 H13 H 0.259612800 0.656062720 0.248172750 H14 H 0.436412150 -0.242102150 0.309610160 H15 H 0.303528590 0.779724570 0.281957150 H16 H 0.476092840 -0.096919440 0.341917300 H17 H 0.306246400 0.246925940 0.685021310 O1 O 0.375226450 -0.206055710 0.318822570 O2 O 0.252098340 0.043214990 0.567548840 O3 O 0.250120600 0.429473640 0.275367640 #END data_TH1_02841 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 -x,-y,-z 4 +x,-y,1/2+z _cell_length_a 20.4579 _cell_length_b 11.6658 _cell_length_c 18.1646 _cell_angle_alpha 90.0 _cell_angle_beta 72.134 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.390740870 0.783688950 0.667032820 C2 C 0.548940530 0.362536540 0.607790520 C3 C 0.379297290 0.839844020 0.905397860 C4 C 0.494681510 0.668829070 0.581381790 C5 C 0.531790080 0.565040570 0.568936810 C6 C 0.414370930 1.050258430 0.955528540 C7 C 0.366512600 0.721245640 0.801684540 C8 C 0.374113450 0.853134750 0.988416880 C9 C 0.510226260 0.472404980 0.620322750 C10 C 0.401371320 0.931052850 0.852905860 C11 C 0.627175010 0.453149580 0.492270560 C12 C 0.450994940 0.484708700 0.684470010 C13 C 0.318464640 0.742666480 0.672608220 C14 C 0.406084090 0.917494530 0.774309660 C15 C 0.349808220 0.613762340 0.762877250 C16 C 0.414714530 0.585943940 0.696709760 C17 C 0.211137920 0.739266990 0.644603340 C18 C 0.436922200 0.678306100 0.644659810 C19 C 0.276837040 0.787190690 0.632785200 C20 C 0.388749900 0.813530460 0.749575700 C21 C 0.119156730 0.596072780 0.709219050 C22 C 0.361941460 0.734636650 0.878375490 C23 C 0.232052410 0.603670560 0.736132410 C24 C 0.296189620 0.650339910 0.724673790 C25 C 0.188332510 0.647309500 0.696284340 C26 C 0.104020460 0.737396930 0.615714420 C27 C 0.393533370 0.966078420 1.008968790 C28 C 0.609230870 0.360858470 0.539418650 C29 C 0.078980500 0.648967110 0.664541510 N1 N 0.418418630 1.034485330 0.879668110 N2 N 0.590108440 0.552689200 0.505870190 N3 N 0.167997680 0.782041400 0.605475760 H1 H 0.407901620 0.854923090 0.626857090 H2 H 0.434199770 1.099632700 0.842007780 H3 H 0.511758330 0.739806020 0.541379310 H4 H 0.605446680 0.619085570 0.469179410 H5 H 0.435747570 0.411819140 0.722947460 H6 H 0.423175110 0.988425160 0.734270610 H7 H 0.332676830 0.542638740 0.802995460 H8 H 0.293944350 0.858150670 0.592775170 H9 H 0.345129860 0.666111290 0.920236800 H10 H 0.212981260 0.532859790 0.775513250 H11 H 0.184420670 0.847843540 0.568524800 H12 H 0.028142790 0.615546350 0.671389990 H13 H 0.639621190 0.283305390 0.527101110 H14 H 0.390877550 0.981215550 1.068560340 H15 H 0.671774620 0.453501490 0.441219420 H16 H 0.428997260 1.134689430 0.969707290 H17 H 0.074934450 0.777780810 0.582047330 O1 O 0.354995580 0.774631330 1.035080930 O2 O 0.098326370 0.515892580 0.754050320 O3 O 0.530981840 0.280794650 0.651943140 #END data_TH1_02842 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 3/4-y,1/4+x,1/4+z 3 -x,1/2-y,+z 4 1/4+y,1/4-x,1/4+z 5 1/2+x,1/2+y,1/2+z 6 1/4-y,3/4+x,3/4+z 7 1/2-x,-y,1/2+z 8 3/4+y,3/4-x,3/4+z 9 -x,-y,-z 10 1/4+y,3/4-x,3/4-z 11 +x,1/2+y,-z 12 3/4-y,3/4+x,3/4-z 13 1/2-x,1/2-y,1/2-z 14 3/4+y,1/4-x,1/4-z 15 1/2+x,+y,1/2-z 16 1/4-y,1/4+x,1/4-z _cell_length_a 18.3804 _cell_length_b 18.3804 _cell_length_c 36.3243 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.245791000 0.553647170 0.015759230 C2 C 0.490582740 0.370972590 -0.024285800 C3 C 0.068871970 0.412353840 -0.015509930 C4 C 0.368153420 0.493388760 0.033656220 C5 C 0.426757140 0.448687680 0.022895970 C6 C -0.044780940 0.381507610 0.032843560 C7 C 0.182096440 0.474360580 -0.027946770 C8 C 0.009663090 0.363193790 -0.028138230 C9 C 0.429060760 0.418189580 -0.012627210 C10 C 0.067966750 0.442872270 0.020024800 C11 C 0.540549800 0.390952360 0.037537700 C12 C 0.371969790 0.432906910 -0.037342410 C13 C 0.245793400 0.611268630 -0.014548480 C14 C 0.124394790 0.489429110 0.031707470 C15 C 0.248750770 0.497932170 -0.050057390 C16 C 0.314727690 0.476520150 -0.026887730 C17 C 0.244600730 0.731435020 -0.040487800 C18 C 0.313082330 0.506811470 0.008867170 C19 C 0.244403710 0.685482730 -0.009405860 C20 C 0.180526580 0.504650420 0.007809100 C21 C 0.246419200 0.749946820 -0.109240460 C22 C 0.126973580 0.428934320 -0.039302480 C23 C 0.247594850 0.625969830 -0.080620710 C24 C 0.247401090 0.581036700 -0.050316860 C25 C 0.246196240 0.702030940 -0.076255980 C26 C 0.243364750 0.852268280 -0.065875510 C27 C -0.047199450 0.350390540 -0.000933970 C28 C 0.546082460 0.359960540 0.003824560 C29 C 0.244861090 0.827531370 -0.100990770 N1 N 0.010718230 0.426453480 0.043378170 N2 N 0.483009720 0.434093680 0.047161400 N3 N 0.243219140 0.806307670 -0.036277740 H1 H 0.244548800 0.576999830 0.043349870 H2 H 0.010180320 0.448351550 0.068791940 H3 H 0.366893660 0.516658820 0.061136310 H4 H 0.481247540 0.455969520 0.072565880 H5 H 0.375348470 0.408607040 -0.064480090 H6 H 0.123180380 0.512702480 0.059187380 H7 H 0.249988500 0.474609880 -0.077605270 H8 H 0.243161650 0.708726040 0.018080220 H9 H 0.126073760 0.404575230 -0.066476590 H10 H 0.248800150 0.605041200 -0.108514180 H11 H 0.242077880 0.827229000 -0.010659200 H12 H 0.244928450 0.865282760 -0.123830200 H13 H 0.592291480 0.326085220 -0.002958080 H14 H -0.091852570 0.315062840 -0.008448140 H15 H 0.581235250 0.383403530 0.058769710 H16 H -0.086516650 0.372637790 0.053412560 H17 H 0.242195500 0.909696430 -0.059209490 O1 O 0.009478700 0.336031290 -0.059009210 O2 O 0.247777120 0.725361800 -0.140652260 O3 O 0.493573220 0.343855790 -0.055130110 #END data_TH1_02843 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,+z 3 1/4-x,1/4+y,1/4+z 4 1/4+x,1/4-y,1/4+z 5 +x,1/2+y,1/2+z 6 -x,1/2-y,1/2+z 7 1/4-x,3/4+y,3/4+z 8 1/4+x,3/4-y,3/4+z 9 1/2+x,+y,1/2+z 10 1/2-x,-y,1/2+z 11 3/4-x,1/4+y,3/4+z 12 3/4+x,1/4-y,3/4+z 13 1/2+x,1/2+y,+z 14 1/2-x,1/2-y,+z 15 3/4-x,3/4+y,1/4+z 16 3/4+x,3/4-y,1/4+z _cell_length_a 11.6582 _cell_length_b 46.9504 _cell_length_c 24.6929 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.640005890 0.441075750 0.589336990 C2 C 0.710560480 0.506338380 0.785942400 C3 C 0.282961470 0.459651900 0.560076000 C4 C 0.758523410 0.478366120 0.642653480 C5 C 0.772832220 0.493848080 0.691114060 C6 C 0.206873400 0.478749870 0.459405370 C7 C 0.438785070 0.444369690 0.617621030 C8 C 0.158641020 0.465635590 0.552867740 C9 C 0.696329700 0.490132410 0.734640080 C10 C 0.361067620 0.463486790 0.517227760 C11 C 0.878609080 0.528299100 0.743080930 C12 C 0.605104190 0.470716830 0.729168830 C13 C 0.637444700 0.410418640 0.610028240 C14 C 0.478770780 0.457742560 0.524516510 C15 C 0.497408960 0.433819500 0.669185950 C16 C 0.591002900 0.455588990 0.681900800 C17 C 0.688897050 0.360937640 0.614039850 C18 C 0.668445390 0.459519820 0.638499790 C19 C 0.701503860 0.388069240 0.590292880 C20 C 0.516312700 0.448307930 0.574256710 C21 C 0.598044520 0.328193730 0.682630230 C22 C 0.323934610 0.449985680 0.610432210 C23 C 0.547797420 0.379964790 0.676542590 C24 C 0.559984980 0.406459900 0.653413530 C25 C 0.612066460 0.356707530 0.657265760 C26 C 0.741678890 0.311450540 0.617336080 C27 C 0.127312910 0.475508420 0.498898530 C28 C 0.808172090 0.525731960 0.786427460 C29 C 0.669377670 0.305942620 0.658974220 N1 N 0.320492520 0.473002700 0.467718940 N2 N 0.862510640 0.512974920 0.696611900 N3 N 0.752021520 0.338009590 0.595151270 H1 H 0.699779000 0.444118580 0.555863810 H2 H 0.376531240 0.475731380 0.437115680 H3 H 0.818040200 0.481391210 0.609301240 H4 H 0.917143260 0.515600960 0.665415230 H5 H 0.547701000 0.468345720 0.763408220 H6 H 0.538340800 0.460770440 0.491186330 H7 H 0.437721120 0.430783080 0.702607060 H8 H 0.761029140 0.391106940 0.556948160 H9 H 0.261625630 0.447248340 0.642598450 H10 H 0.489391720 0.376008810 0.709862310 H11 H 0.806944360 0.341084880 0.564217660 H12 H 0.663119840 0.284697750 0.675648330 H13 H 0.823173990 0.538156330 0.822624700 H14 H 0.038046040 0.480235540 0.491060610 H15 H 0.951547300 0.542589110 0.742693160 H16 H 0.185227460 0.486059090 0.419073320 H17 H 0.795334900 0.295197460 0.599239170 O1 O 0.089192060 0.462431850 0.589731070 O2 O 0.531483520 0.324070810 0.720341080 O3 O 0.644752670 0.503405700 0.824344170 #END data_TH1_02844 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 3/4-y,1/4+x,1/4+z 3 -x,1/2-y,+z 4 1/4+y,1/4-x,1/4+z 5 1/2+x,1/2+y,1/2+z 6 1/4-y,3/4+x,3/4+z 7 1/2-x,-y,1/2+z 8 3/4+y,3/4-x,3/4+z 9 -x,-y,-z 10 1/4+y,3/4-x,3/4-z 11 +x,1/2+y,-z 12 3/4-y,3/4+x,3/4-z 13 1/2-x,1/2-y,1/2-z 14 3/4+y,1/4-x,1/4-z 15 1/2+x,+y,1/2-z 16 1/4-y,1/4+x,1/4-z _cell_length_a 27.0059 _cell_length_b 27.0059 _cell_length_c 17.4673 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.086524660 0.039186650 0.269871100 C2 C 0.060749730 -0.082833370 -0.000422420 C3 C 0.214913480 -0.031341250 0.368358870 C4 C 0.074900920 0.032856330 0.123017670 C5 C 0.068694980 0.001950370 0.058668440 C6 C 0.297737820 0.023267180 0.412420730 C7 C 0.132587200 -0.033578710 0.314430190 C8 C 0.257859830 -0.058096580 0.401937080 C9 C 0.067280230 -0.049867990 0.067015280 C10 C 0.215756370 0.020404870 0.358840650 C11 C 0.057847500 -0.006841230 -0.077309590 C12 C 0.072156460 -0.070506770 0.140605250 C13 C 0.044381630 0.021955390 0.321771700 C14 C 0.174818170 0.045393560 0.326945800 C15 C 0.084038970 -0.056480920 0.286841810 C16 C 0.078218240 -0.040400220 0.203474640 C17 C -0.026552320 0.030029990 0.403729840 C18 C 0.079571720 0.011581430 0.194299180 C19 C 0.010189580 0.051932670 0.357443220 C20 C 0.133911260 0.018398640 0.305189890 C21 C -0.066907000 -0.045196060 0.462084670 C22 C 0.172576780 -0.057905260 0.345573460 C23 C 0.007119560 -0.051332980 0.376213420 C24 C 0.043007830 -0.030020600 0.331019260 C25 C -0.028334160 -0.021679210 0.413414390 C26 C -0.097557700 0.038971790 0.485664370 C27 C 0.299317310 -0.026380040 0.423132790 C28 C 0.056170110 -0.056897680 -0.073252070 C29 C -0.101339420 -0.010463000 0.497360870 N1 N 0.257472550 0.046446730 0.381315080 N2 N 0.063898300 0.022153960 -0.013825140 N3 N -0.061488330 0.059118800 0.440416900 H1 H 0.087568910 0.079289990 0.262756390 H2 H 0.257995120 0.083470400 0.374453020 H3 H 0.075944670 0.072803960 0.115956040 H4 H 0.064924110 0.059240430 -0.019664550 H5 H 0.070918980 -0.110521360 0.145107120 H6 H 0.175841780 0.085339070 0.319847940 H7 H 0.083000260 -0.096523810 0.293944620 H8 H 0.011242130 0.091877620 0.350348570 H9 H 0.173086960 -0.097699130 0.353661660 H10 H 0.004747020 -0.091012720 0.384830800 H11 H -0.060143370 0.096110200 0.433407530 H12 H -0.130294740 -0.025273040 0.533492840 H13 H 0.051344490 -0.078820600 -0.124530100 H14 H 0.331722250 -0.043628120 0.447885830 H15 H 0.054505130 0.013076510 -0.130886620 H16 H 0.328169340 0.047425010 0.427809330 H17 H -0.122790870 0.065341950 0.511379520 O1 O 0.257845080 -0.103195620 0.410685790 O2 O -0.069071850 -0.090207190 0.471264320 O3 O 0.059437120 -0.128096070 0.005666240 #END data_TH1_02845 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,-z _cell_length_a 15.7938 _cell_length_b 15.8426 _cell_length_c 11.5189 _cell_angle_alpha 90.0 _cell_angle_beta 69.3203 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.237027280 0.490585440 0.647123260 C2 C -0.086134090 0.292308570 0.718324010 C3 C 0.333452990 0.519321040 0.249165130 C4 C 0.064891210 0.468774060 0.760387270 C5 C -0.012151360 0.418914070 0.775021750 C6 C 0.378918630 0.677178130 0.137577950 C7 C 0.279548850 0.434841600 0.435540100 C8 C 0.366258330 0.524530530 0.111448030 C9 C -0.005361210 0.345390770 0.703696480 C10 C 0.325345540 0.592169890 0.322253200 C11 C -0.171711620 0.394551000 0.876194780 C12 C 0.079532210 0.322201950 0.617330500 C13 C 0.302166540 0.425776390 0.667166290 C14 C 0.294175670 0.586486570 0.452774430 C15 C 0.251388220 0.354986720 0.514144510 C16 C 0.154797710 0.370790320 0.602918450 C17 C 0.407744630 0.368312880 0.753423510 C18 C 0.147048130 0.444472150 0.675136940 C19 C 0.350157730 0.434393880 0.745718960 C20 C 0.271726070 0.508487860 0.507851630 C21 C 0.476677370 0.224494290 0.689358230 C22 C 0.309986870 0.440508900 0.308161300 C23 C 0.366237780 0.287650890 0.602588180 C24 C 0.310003880 0.352083280 0.594943790 C25 C 0.416162360 0.294595960 0.682010890 C26 C 0.513357260 0.311987750 0.840971500 C27 C 0.388275170 0.609644480 0.061951820 C28 C -0.169837490 0.323179550 0.810599810 C29 C 0.524526550 0.239500330 0.774890540 N1 N 0.348486590 0.669642020 0.263931090 N2 N -0.095788760 0.441586180 0.859919980 N3 N 0.456966540 0.374972960 0.831492630 H1 H 0.231006190 0.547429940 0.702863480 H2 H 0.342634210 0.721684890 0.316409220 H3 H 0.058923090 0.525401600 0.815887180 H4 H -0.100491560 0.494221390 0.910851400 H5 H 0.082501530 0.265263400 0.563845580 H6 H 0.288167090 0.643091020 0.508333510 H7 H 0.257398360 0.298231810 0.458481750 H8 H 0.344149450 0.491025960 0.801221550 H9 H 0.316989580 0.385631470 0.249284570 H10 H 0.374215030 0.230109670 0.548843840 H11 H 0.450840490 0.427776170 0.882504480 H12 H 0.569654440 0.190835970 0.784426080 H13 H -0.231076720 0.287335490 0.825603260 H14 H 0.412523310 0.617666830 -0.037691640 H15 H -0.233239010 0.418455580 0.945132170 H16 H 0.394934010 0.740875270 0.102516160 H17 H 0.548318840 0.324260850 0.904952720 O1 O 0.373772780 0.461750740 0.046105580 O2 O 0.484961560 0.159731970 0.627822890 O3 O -0.081611120 0.227998530 0.656983840 #END data_TH1_02846 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 10.9602 _cell_length_b 21.6528 _cell_length_c 30.4017 _cell_angle_alpha 90.0 _cell_angle_beta 48.8864 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.254053580 0.458696400 0.070865760 C2 C 0.419988320 0.332620620 0.193688980 C3 C -0.201189060 0.540410480 0.216961450 C4 C 0.463250430 0.436489420 0.082743760 C5 C 0.499063900 0.405045270 0.113685480 C6 C -0.263406960 0.665623130 0.218733200 C7 C -0.019003120 0.453640420 0.167125690 C8 C -0.360809340 0.565453630 0.268751440 C9 C 0.383594410 0.366022550 0.160737890 C10 C -0.083449590 0.578757200 0.169692110 C11 C 0.686908800 0.382252900 0.127386180 C12 C 0.231498110 0.358765620 0.176564630 C13 C 0.202753940 0.405675220 0.052947880 C14 C 0.067496640 0.554512170 0.120798810 C15 C 0.038508650 0.386841740 0.157673380 C16 C 0.196329440 0.389420300 0.146417010 C17 C 0.199588790 0.343356030 -0.011634880 C18 C 0.313379200 0.428467750 0.099247110 C19 C 0.259798370 0.394576370 -0.002397330 C20 C 0.098168650 0.492652490 0.119945630 C21 C 0.018571980 0.249944250 0.025720250 C22 C -0.166264630 0.477383970 0.214808930 C23 C 0.027021000 0.316642920 0.090993480 C24 C 0.085641740 0.366614300 0.100091490 C25 C 0.082956020 0.304096540 0.034932900 C26 C 0.198321010 0.281598680 -0.077082020 C27 C -0.381809870 0.631302030 0.265590590 C28 C 0.581414960 0.344084030 0.173004370 C29 C 0.086191720 0.242068460 -0.034235260 N1 N -0.118165240 0.640763630 0.171936060 N2 N 0.648624530 0.412107560 0.098219660 N3 N 0.254396780 0.330897480 -0.066755270 H1 H 0.344406750 0.488819750 0.034478110 H2 H -0.033742730 0.668117010 0.138064600 H3 H 0.553212260 0.466500410 0.046497420 H4 H 0.731059370 0.440054920 0.064540600 H5 H 0.145259240 0.328408260 0.212983280 H6 H 0.157532160 0.584499860 0.084543980 H7 H -0.051712020 0.356767770 0.194009040 H8 H 0.349789320 0.424592960 -0.038631910 H9 H -0.259450020 0.449092760 0.251890000 H10 H -0.062791070 0.285550690 0.125918150 H11 H 0.337852380 0.359050260 -0.100012170 H12 H 0.044224130 0.203483240 -0.043791690 H13 H 0.615307390 0.321127840 0.195194910 H14 H -0.495436830 0.652326960 0.301953630 H15 H 0.807335040 0.391326290 0.111398220 H16 H -0.276796230 0.714593450 0.215603190 H17 H 0.249935410 0.276492590 -0.121870120 O1 O -0.465031650 0.532776420 0.310404730 O2 O -0.083179440 0.215181370 0.065759050 O3 O 0.320920720 0.298409330 0.234849760 #END data_TH1_02847 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,1/2+y,1/2-z 4 1/2-x,-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,1/2-y,1/2+z 8 1/2+x,+y,1/2-z _cell_length_a 15.9912 _cell_length_b 26.8497 _cell_length_c 23.3588 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.372106210 0.801645870 0.200302620 C2 C 0.375534280 0.608490270 0.089206060 C3 C 0.267360580 0.760416800 0.363757350 C4 C 0.453394790 0.734016280 0.144146700 C5 C 0.451753550 0.686874890 0.117571870 C6 C 0.343301670 0.788466320 0.466219230 C7 C 0.266489980 0.760941470 0.260358060 C8 C 0.227775770 0.744907090 0.418533080 C9 C 0.378018850 0.658251460 0.117100830 C10 C 0.341525940 0.788642290 0.363271740 C11 C 0.523153710 0.622420100 0.065402880 C12 C 0.305743940 0.677325770 0.143568170 C13 C 0.299624420 0.828175910 0.170554710 C14 C 0.378512320 0.803151280 0.311076490 C15 C 0.235025610 0.749476150 0.200030760 C16 C 0.307230830 0.723327200 0.169527840 C17 C 0.229617480 0.893902610 0.119917690 C18 C 0.381686390 0.751694020 0.169692180 C19 C 0.302480040 0.874666200 0.145737370 C20 C 0.340969840 0.789285360 0.260471790 C21 C 0.077795790 0.885979640 0.092360000 C22 C 0.230477430 0.746815720 0.311342430 C23 C 0.154069810 0.818685720 0.145167840 C24 C 0.225122020 0.799852350 0.170390410 C25 C 0.155022860 0.866081250 0.119458040 C26 C 0.160732500 0.960192400 0.069222220 C27 C 0.272074940 0.761336370 0.469687450 C28 C 0.454371790 0.593032900 0.063427680 C29 C 0.087034670 0.935387030 0.067303470 N1 N 0.377679920 0.801970210 0.414921530 N2 N 0.522787220 0.668001410 0.091502590 N3 N 0.230365100 0.940535690 0.094588360 H1 H 0.429571000 0.823514090 0.200418790 H2 H 0.430745750 0.822167470 0.414473290 H3 H 0.510621560 0.755810120 0.144273740 H4 H 0.575478300 0.688544620 0.091893750 H5 H 0.249994400 0.654377770 0.142472910 H6 H 0.435751570 0.824933690 0.311171360 H7 H 0.177649770 0.727639060 0.199918620 H8 H 0.359727950 0.896440340 0.145863850 H9 H 0.173407520 0.725086780 0.313172760 H10 H 0.095671170 0.798206570 0.144101550 H11 H 0.283808020 0.960378260 0.094967550 H12 H 0.033042870 0.951944940 0.046921690 H13 H 0.456651920 0.557146620 0.042453710 H14 H 0.246428520 0.751233310 0.510927190 H15 H 0.582258020 0.611572650 0.046490760 H16 H 0.377075410 0.801004880 0.503742720 H17 H 0.168790290 0.996919340 0.050845140 O1 O 0.163131160 0.720281860 0.419854450 O2 O 0.012140560 0.862304990 0.091531730 O3 O 0.311868450 0.582961390 0.088355770 #END data_TH1_02848 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,-z _cell_length_a 11.149 _cell_length_b 17.9742 _cell_length_c 17.3465 _cell_angle_alpha 90.0 _cell_angle_beta 114.5399 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.214192410 0.257020660 0.321290490 C2 C -0.210572660 0.299293530 -0.011600930 C3 C 0.180393600 0.461274170 0.441343850 C4 C 0.003642020 0.206551510 0.198731010 C5 C -0.098113650 0.218891600 0.117677550 C6 C 0.167712940 0.461149180 0.598483810 C7 C 0.197728430 0.392829500 0.326573040 C8 C 0.168827400 0.533771850 0.478996790 C9 C -0.103743480 0.285658150 0.073906290 C10 C 0.184916380 0.393826530 0.483688390 C11 C -0.294098440 0.175768630 0.001373810 C12 C -0.006262690 0.340107080 0.112167540 C13 C 0.337165520 0.269683890 0.304982240 C14 C 0.195914390 0.325402570 0.447394980 C15 C 0.206007000 0.380907900 0.241721490 C16 C 0.093120510 0.328160690 0.191272660 C17 C 0.550272750 0.242777560 0.308361110 C18 C 0.097633750 0.260863360 0.234542670 C19 C 0.444141900 0.222777480 0.328273610 C20 C 0.202177580 0.325496280 0.369765790 C21 C 0.658488790 0.331314650 0.243992600 C22 C 0.186998350 0.459559730 0.362094250 C23 C 0.436458780 0.356413930 0.242365570 C24 C 0.332788170 0.336986200 0.261751500 C25 C 0.547154040 0.309637740 0.265331280 C26 C 0.763765090 0.214733520 0.312471360 C27 C 0.162869180 0.527933060 0.561136600 C28 C -0.305220800 0.238676610 -0.044084650 C29 C 0.766991580 0.278172970 0.271238110 N1 N 0.178392000 0.395689850 0.561668640 N2 N -0.194199710 0.165417890 0.079872890 N3 N 0.659345060 0.196859540 0.330889070 H1 H 0.217619910 0.205088990 0.354646960 H2 H 0.181647030 0.347362570 0.591856050 H3 H 0.007090450 0.154832560 0.231979540 H4 H -0.189983110 0.117688080 0.111309170 H5 H -0.013375180 0.390897740 0.076831290 H6 H 0.199331570 0.273660880 0.480597320 H7 H 0.202578080 0.432763400 0.208418020 H8 H 0.447528640 0.171056040 0.361503620 H9 H 0.183278840 0.512434150 0.331122770 H10 H 0.437078370 0.407490150 0.209304370 H11 H 0.661367890 0.149046170 0.361675520 H12 H 0.851052780 0.290751130 0.257591760 H13 H -0.385409310 0.245205020 -0.106032530 H14 H 0.154392780 0.578758400 0.591879750 H15 H -0.363435370 0.130145130 -0.021713770 H16 H 0.163420130 0.455708580 0.659476120 H17 H 0.843426400 0.174596460 0.333197820 O1 O 0.164698630 0.593172040 0.443063570 O2 O 0.657652300 0.389382660 0.206529550 O3 O -0.217216090 0.357147030 -0.050772980 #END data_TH1_02849 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,1/2+y,1/2-z 4 1/2-x,-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,1/2-y,1/2+z 8 1/2+x,+y,1/2-z _cell_length_a 34.1414 _cell_length_b 13.4027 _cell_length_c 10.5067 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.902807900 0.421162840 0.179474350 C2 C 0.971271740 0.759564860 0.441849060 C3 C 0.856790700 0.569745840 -0.152624790 C4 C 0.962582530 0.501364010 0.291581390 C5 C 0.978183570 0.585139430 0.354978270 C6 C 0.872595110 0.500275880 -0.397364880 C7 C 0.864734130 0.552856060 0.074791470 C8 C 0.839952180 0.624662190 -0.262759000 C9 C 0.955139500 0.670775050 0.375107750 C10 C 0.880217350 0.484504540 -0.170707590 C11 C 1.032434020 0.664485010 0.460194930 C12 C 0.916219950 0.671743580 0.331026760 C13 C 0.866172450 0.399561250 0.258271180 C14 C 0.896028550 0.433000800 -0.065573260 C15 C 0.859604090 0.578531260 0.215467490 C16 C 0.900944680 0.590049210 0.269127860 C17 C 0.820564950 0.301031440 0.378593360 C18 C 0.924400310 0.504520020 0.249538440 C19 C 0.855500030 0.308347290 0.307631710 C20 C 0.888211240 0.467350550 0.055310130 C21 C 0.760007560 0.378761980 0.473479850 C22 C 0.849325470 0.603027240 -0.027934040 C23 C 0.808597850 0.477751530 0.347155440 C24 C 0.842683740 0.485031200 0.277866620 C25 C 0.796910330 0.385566410 0.398809110 C26 C 0.775275230 0.200952190 0.498740970 C27 C 0.849857480 0.582655310 -0.386594450 C28 C 1.011868790 0.749097600 0.482611430 C29 C 0.751221410 0.279277650 0.521670070 N1 N 0.887514050 0.451931770 -0.293528710 N2 N 1.016477350 0.584413170 0.398438810 N3 N 0.808986540 0.210408490 0.429530890 H1 H 0.920919420 0.355196530 0.164381150 H2 H 0.904283740 0.390921950 -0.306245730 H3 H 0.980613240 0.435642720 0.276524180 H4 H 1.032913650 0.523061910 0.383925610 H5 H 0.899248780 0.738792040 0.347998970 H6 H 0.914070690 0.367290090 -0.080561410 H7 H 0.841521110 0.644401100 0.230529090 H8 H 0.873545770 0.242652990 0.292572990 H9 H 0.831182240 0.668867410 -0.017220200 H10 H 0.789746930 0.541412120 0.364407100 H11 H 0.825956610 0.150018070 0.414946630 H12 H 0.724746240 0.269396690 0.576773160 H13 H 1.025321540 0.811186900 0.531727750 H14 H 0.838493020 0.619242690 -0.470585150 H15 H 1.062613570 0.655331940 0.489772050 H16 H 0.880264100 0.467993140 -0.488532670 H17 H 0.769234660 0.126511360 0.533753640 O1 O 0.819466160 0.699145260 -0.248969280 O2 O 0.738978900 0.451595730 0.492124610 O3 O 0.951654800 0.834943090 0.460284580 #END data_TH1_02850 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 34.2753 _cell_length_b 10.7575 _cell_length_c 19.7687 _cell_angle_alpha 90.0 _cell_angle_beta 92.5642 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.135254980 0.553739670 0.006578200 C2 C 0.143812980 0.378386590 -0.269774950 C3 C 0.016473430 0.687250350 0.000672320 C4 C 0.152121380 0.377859130 -0.076672380 C5 C 0.153777560 0.338605370 -0.144534540 C6 C -0.035510390 0.616052030 0.098003580 C7 C 0.080956330 0.676219820 -0.043497250 C8 C -0.024039230 0.736905980 -0.004490200 C9 C 0.142191780 0.418747300 -0.198012380 C10 C 0.028546330 0.606063570 0.053377930 C11 C 0.168774240 0.179666890 -0.224883070 C12 C 0.128891370 0.538894170 -0.182858160 C13 C 0.159276520 0.673341090 0.006303130 C14 C 0.067036890 0.559557080 0.057784680 C15 C 0.113668250 0.703654440 -0.091342440 C16 C 0.127253660 0.577362990 -0.116655160 C17 C 0.208716830 0.818752570 0.044217210 C18 C 0.138977800 0.495963570 -0.063425700 C19 C 0.189447730 0.704060640 0.051559810 C20 C 0.092705690 0.594761440 0.009689520 C21 C 0.217444780 1.021950660 -0.016777210 C22 C 0.043377880 0.721522870 -0.047716100 C23 C 0.166405650 0.866739060 -0.053977570 C24 C 0.147564120 0.754841400 -0.046887190 C25 C 0.197342510 0.900754050 -0.008528170 C26 C 0.258414380 0.963040170 0.083068200 C27 C -0.048980340 0.694371500 0.048652990 C28 C 0.158078040 0.252054910 -0.278620750 C29 C 0.248931250 1.046054710 0.033509910 N1 N 0.002003710 0.572498400 0.100921490 N2 N 0.166844880 0.220411950 -0.159603350 N3 N 0.239169210 0.852482980 0.088871460 H1 H 0.144302360 0.490893740 0.047626080 H2 H 0.010705200 0.514397710 0.138591320 H3 H 0.161129310 0.315288090 -0.035770380 H4 H 0.175118070 0.163221070 -0.121258940 H5 H 0.120180920 0.598336260 -0.225161600 H6 H 0.076061750 0.496955250 0.098662470 H7 H 0.104631620 0.766401340 -0.132328340 H8 H 0.198450640 0.641443850 0.092443690 H9 H 0.033178280 0.784166550 -0.087656360 H10 H 0.158349740 0.931907250 -0.094029680 H11 H 0.247259000 0.793666550 0.126575360 H12 H 0.264711400 1.132760690 0.030266020 H13 H 0.159939730 0.217129750 -0.329678170 H14 H -0.078824470 0.727203570 0.047722330 H15 H 0.179444040 0.085609000 -0.230456580 H16 H -0.053602460 0.583453080 0.137898830 H17 H 0.281711570 0.979318660 0.120867550 O1 O -0.035128510 0.807762010 -0.050070240 O2 O 0.207952680 1.094733310 -0.062419280 O3 O 0.133829450 0.446868910 -0.317108020 #END data_TH1_02851 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,1/2+z 3 1/2-x,1/2+y,1/2+z 4 1/2+x,1/2-y,+z _cell_length_a 34.3731 _cell_length_b 11.0168 _cell_length_c 10.7121 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.394947710 0.158850380 0.474096700 C2 C 0.356063040 -0.324443520 0.299476690 C3 C 0.449500430 0.068937860 0.824779220 C4 C 0.397000950 -0.002543840 0.298425020 C5 C 0.387028750 -0.120737360 0.259358710 C6 C 0.522293640 0.161306460 0.889057280 C7 C 0.396693350 0.055290040 0.676685060 C8 C 0.466558600 0.034129580 0.947222830 C9 C 0.366739190 -0.199607410 0.339645900 C10 C 0.469469600 0.146762460 0.742608690 C11 C 0.387819100 -0.275142080 0.100678670 C12 C 0.356503590 -0.158907720 0.459757230 C13 C 0.355472120 0.209531410 0.513788230 C14 C 0.453014290 0.179182540 0.626739730 C15 C 0.357444770 0.014838310 0.624287040 C16 C 0.366213600 -0.043583100 0.498046820 C17 C 0.302802730 0.352474010 0.522736580 C18 C 0.386589240 0.034714170 0.416496430 C19 C 0.339778000 0.318944690 0.477354220 C20 C 0.417052670 0.133527620 0.595033260 C21 C 0.243176140 0.309826360 0.652507430 C22 C 0.412798260 0.023749900 0.789738970 C23 C 0.298993010 0.164204210 0.639588320 C24 C 0.335078530 0.131332900 0.595393490 C25 C 0.282188240 0.275437720 0.604046700 C26 C 0.250397900 0.496916260 0.530375610 C27 C 0.504641700 0.086940040 0.972299270 C28 C 0.368341770 -0.355440860 0.173211150 C29 C 0.229058920 0.427091030 0.608743270 N1 N 0.505584180 0.191085520 0.777346900 N2 N 0.397070700 -0.161053160 0.141221750 N3 N 0.286193500 0.461888940 0.487931710 H1 H 0.410670360 0.219217420 0.411139360 H2 H 0.519820950 0.246759290 0.718408070 H3 H 0.412662860 0.057614040 0.235745700 H4 H 0.411589830 -0.104469440 0.083931760 H5 H 0.340899160 -0.221809770 0.519323640 H6 H 0.468664650 0.239309690 0.563999410 H7 H 0.341748640 -0.045441320 0.687152350 H8 H 0.355447760 0.379057470 0.414649340 H9 H 0.398172440 -0.035950300 0.855068700 H10 H 0.282384650 0.106945460 0.702297090 H11 H 0.300995630 0.516870610 0.429744490 H12 H 0.200829230 0.457336950 0.640696980 H13 H 0.361449380 -0.445068340 0.138448490 H14 H 0.518618110 0.065079760 1.059918930 H15 H 0.397171360 -0.296526990 0.006655070 H16 H 0.550577430 0.201388880 0.906047020 H17 H 0.240393140 0.584273440 0.496870040 O1 O 0.449610850 -0.033631860 1.020138710 O2 O 0.224747650 0.243929540 0.723506940 O3 O 0.338388350 -0.394578780 0.368115980 #END data_TH1_02852 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,1/2+y,1/2-z 4 1/2-x,-y,1/2+z _cell_length_a 13.7218 _cell_length_b 22.5895 _cell_length_c 10.6748 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.924174200 0.145102460 0.458445630 C2 C 1.184485830 -0.038914690 0.636081520 C3 C 0.832822780 0.067347730 0.108522230 C4 C 0.977714350 0.074002050 0.635899860 C5 C 1.042402800 0.029295830 0.675679770 C6 C 0.636327710 0.058158090 0.045170040 C7 C 0.956622210 0.097777210 0.255922930 C8 C 0.806609250 0.040053420 -0.013681500 C9 C 1.115843150 0.008211880 0.595165910 C10 C 0.760480230 0.088200220 0.190925340 C11 C 1.096230210 -0.037973230 0.836003870 C12 C 1.123917920 0.032376590 0.474104090 C13 C 0.994532250 0.193770210 0.417291880 C14 C 0.786174010 0.114014000 0.306563210 C15 C 1.059282880 0.106896420 0.307817780 C16 C 1.060844300 0.076010510 0.435117120 C17 C 1.061646640 0.291802950 0.406019290 C18 C 0.987419170 0.096791690 0.516904670 C19 C 0.990792210 0.252344380 0.452702370 C20 C 0.883255280 0.118543820 0.337812270 C21 C 1.210266680 0.312933450 0.274629970 C22 C 0.931408910 0.072597500 0.143095080 C23 C 1.137058850 0.211618570 0.289983200 C24 C 1.067962270 0.173044070 0.335448150 C25 C 1.135158280 0.271735260 0.324458170 C26 C 1.127636010 0.390317630 0.396056600 C27 C 0.702233290 0.037243620 -0.038275310 C28 C 1.168381460 -0.060196040 0.763301430 C29 C 1.200207540 0.373903160 0.317379980 N1 N 0.663522150 0.082971560 0.156647140 N2 N 1.034619510 0.005420970 0.794752960 N3 N 1.059954390 0.350989670 0.439772470 H1 H 0.867534450 0.161116230 0.521586430 H2 H 0.611879780 0.097922530 0.215751690 H3 H 0.921284740 0.089964320 0.698761630 H4 H 0.982013810 0.020571020 0.852203600 H5 H 1.181207640 0.015190710 0.414386520 H6 H 0.729781450 0.129970910 0.369486120 H7 H 1.115832170 0.090903290 0.244769380 H8 H 0.934361150 0.268281730 0.515590300 H9 H 0.985342520 0.056122300 0.077596060 H10 H 1.194576900 0.197562890 0.227048340 H11 H 1.007288330 0.365252460 0.498141580 H12 H 1.252652090 0.406070790 0.284410110 H13 H 1.215948410 -0.094527280 0.798639460 H14 H 0.678416130 0.017846210 -0.125701000 H15 H 1.083163410 -0.053220340 0.930731450 H16 H 0.558506720 0.056454630 0.028538400 H17 H 1.118996370 0.435395140 0.428822390 O1 O 0.868607770 0.021593930 -0.086793800 O2 O 1.274927590 0.296298830 0.203391200 O3 O 1.248975690 -0.057900110 0.567259230 #END data_TH1_02853 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,+z 3 1/4-x,1/4+y,1/4+z 4 1/4+x,1/4-y,1/4+z 5 +x,1/2+y,1/2+z 6 -x,1/2-y,1/2+z 7 1/4-x,3/4+y,3/4+z 8 1/4+x,3/4-y,3/4+z 9 1/2+x,+y,1/2+z 10 1/2-x,-y,1/2+z 11 3/4-x,1/4+y,3/4+z 12 3/4+x,1/4-y,3/4+z 13 1/2+x,1/2+y,+z 14 1/2-x,1/2-y,+z 15 3/4-x,3/4+y,1/4+z 16 3/4+x,3/4-y,1/4+z _cell_length_a 37.487 _cell_length_b 20.1875 _cell_length_c 24.6319 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.343509370 0.401427000 0.603442290 C2 C 0.479579640 0.397243780 0.715420500 C3 C 0.288451990 0.548071170 0.699388800 C4 C 0.412451930 0.408079940 0.599335440 C5 C 0.445000270 0.406812990 0.628005350 C6 C 0.253982760 0.655343180 0.651164830 C7 C 0.323262830 0.448032830 0.690074050 C8 C 0.269993620 0.596720700 0.734964400 C9 C 0.445420760 0.398662330 0.684751010 C10 C 0.288641450 0.555643690 0.642586690 C11 C 0.509076970 0.412578780 0.627379270 C12 C 0.412853080 0.391779640 0.712597640 C13 C 0.326297570 0.336464710 0.621486400 C14 C 0.306225400 0.509201710 0.609242610 C15 C 0.343557920 0.386305520 0.708323720 C16 C 0.381060370 0.393006980 0.684683280 C17 C 0.296887960 0.231537040 0.611192690 C18 C 0.381012790 0.401220110 0.627698560 C19 C 0.311828720 0.288998360 0.587913320 C20 C 0.323248760 0.456216860 0.633086750 C21 C 0.281054420 0.162322630 0.692885840 C22 C 0.306085540 0.493408610 0.722554310 C23 C 0.311722060 0.272098600 0.701116650 C24 C 0.326314280 0.328214390 0.678467800 C25 C 0.296733970 0.222709750 0.667873070 C26 C 0.267429900 0.126603110 0.599947720 C27 C 0.252789180 0.650971160 0.706004780 C28 C 0.511349310 0.404911700 0.681896420 C29 C 0.266422820 0.115061360 0.654093030 N1 N 0.271266260 0.609488690 0.619906640 N2 N 0.477091880 0.413589850 0.600713110 N3 N 0.282115680 0.182852140 0.578579930 H1 H 0.343489050 0.407768930 0.559476720 H2 H 0.271435310 0.614808990 0.579254010 H3 H 0.412419640 0.414397990 0.555542630 H4 H 0.476727960 0.419420090 0.560110470 H5 H 0.414082610 0.385593390 0.756272580 H6 H 0.306212260 0.515498700 0.565447700 H7 H 0.343578260 0.379978540 0.752223310 H8 H 0.311810640 0.295332790 0.544122090 H9 H 0.305448080 0.488988250 0.766402290 H10 H 0.311184950 0.263823090 0.744591220 H11 H 0.282254410 0.189271700 0.538033780 H12 H 0.254614050 0.070067650 0.669751680 H13 H 0.537059720 0.404320950 0.701813980 H14 H 0.238897470 0.688053280 0.729613290 H15 H 0.532379400 0.418335690 0.601808870 H16 H 0.241362890 0.695276150 0.628943040 H17 H 0.256697840 0.092078160 0.570513560 O1 O 0.269534030 0.590996610 0.784571460 O2 O 0.280652940 0.153717810 0.742213770 O3 O 0.480505020 0.390207790 0.764898990 #END data_TH1_02854 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 -x,-y,-z 4 +x,-y,1/2+z _cell_length_a 13.4932 _cell_length_b 10.7502 _cell_length_c 30.2411 _cell_angle_alpha 90.0 _cell_angle_beta 131.7249 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.191833530 0.781874880 0.673080610 C2 C -0.314111080 0.602615670 0.588632260 C3 C 0.362223970 0.918460550 0.845217780 C4 C 0.018750570 0.604372130 0.627234420 C5 C -0.104846310 0.564173040 0.607133160 C6 C 0.616952630 0.849820520 0.947422930 C7 C 0.184301120 0.905185770 0.739028940 C8 C 0.414661900 0.969126790 0.903081550 C9 C -0.183598450 0.643971990 0.609703020 C10 C 0.438856990 0.837593550 0.841734750 C11 C -0.270039270 0.403708740 0.564716770 C12 C -0.137293770 0.764733130 0.632659020 C13 C 0.153238910 0.900926400 0.637215070 C14 C 0.388138020 0.790120860 0.786625060 C15 C 0.048173680 0.931173180 0.678318460 C16 C -0.016686720 0.804124850 0.652300310 C17 C 0.143710600 1.045641540 0.573977740 C18 C 0.061421420 0.723060850 0.649467790 C19 C 0.187609020 0.931471240 0.604706250 C20 C 0.262294730 0.824061580 0.736148440 C21 C 0.019059230 1.247950960 0.544202430 C22 C 0.233968640 0.951433130 0.792855100 C23 C 0.032419820 1.093480170 0.610018160 C24 C 0.075181740 0.982091550 0.640040200 C25 C 0.065925700 1.127305190 0.576421520 C26 C 0.135475860 1.189237570 0.510614500 C27 C 0.548498270 0.927897950 0.953851480 C28 C -0.350542330 0.475722610 0.565948240 C29 C 0.060481680 1.271907320 0.511116840 N1 N 0.565037530 0.805308480 0.893341050 N2 N -0.150660370 0.445373690 0.584532820 N3 N 0.176539980 1.079184040 0.540884180 H1 H 0.252057670 0.719287410 0.670887390 H2 H 0.619697910 0.747434430 0.890745240 H3 H 0.078771320 0.542058860 0.625059440 H4 H -0.094144540 0.388429780 0.582738810 H5 H -0.200247310 0.823889690 0.634043060 H6 H 0.448089820 0.727776020 0.784419060 H7 H -0.011954990 0.993662110 0.680512660 H8 H 0.247605530 0.869112060 0.602534100 H9 H 0.177497650 1.013862340 0.797031330 H10 H -0.027567920 1.158378600 0.611007840 H11 H 0.232207690 1.020610030 0.539198230 H12 H 0.029562170 1.358217470 0.486713410 H13 H -0.444422470 0.440066960 0.549945850 H14 H 0.592306710 0.961509330 0.997250100 H15 H -0.295426630 0.309244700 0.548022170 H16 H 0.716462690 0.818184990 0.984612870 H17 H 0.167199180 1.205413460 0.486296750 O1 O 0.349378270 1.039723450 0.907042460 O2 O -0.048806920 1.320433370 0.545794570 O3 O -0.384205210 0.670785900 0.590520320 #END data_TH1_02855 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,-y,1/2-z 3 -x,1/2+y,1/2-z 4 1/2-x,1/2-y,+z 5 -x,-y,-z 6 1/2-x,+y,1/2+z 7 +x,1/2-y,1/2+z 8 1/2+x,1/2+y,-z _cell_length_a 29.7052 _cell_length_b 20.1931 _cell_length_c 13.5149 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.860131090 0.902617180 0.390266390 C2 C 0.764645850 1.092718290 0.634024390 C3 C 0.809355690 0.720756770 0.515140630 C4 C 0.809604580 1.006802940 0.402829380 C5 C 0.786827700 1.052029090 0.464571900 C6 C 0.773831230 0.620982920 0.395888420 C7 C 0.843223780 0.829057240 0.529800240 C8 C 0.792466000 0.659357800 0.563225980 C9 C 0.788526330 1.045326690 0.568166390 C10 C 0.807574730 0.728719020 0.411752460 C11 C 0.739955620 1.148426700 0.482057800 C12 C 0.813311350 0.992763040 0.609471250 C13 C 0.908089530 0.906308090 0.430699790 C14 C 0.823694060 0.787148360 0.366944800 C15 C 0.863798960 0.889130070 0.581523800 C16 C 0.835561040 0.948573760 0.549325580 C17 C 0.988502570 0.917857530 0.424769530 C18 C 0.833584210 0.955870230 0.445404630 C19 C 0.946619030 0.915652870 0.375789520 C20 C 0.841240860 0.836421420 0.425891020 C21 C 1.034957010 0.912871690 0.580672710 C22 C 0.827477100 0.771994040 0.573403820 C23 C 0.951016470 0.901152420 0.582292430 C24 C 0.910108770 0.898983950 0.534612900 C25 C 0.990981580 0.910633060 0.528208850 C26 C 1.068996880 0.929530090 0.417119310 C27 C 0.774560420 0.610188730 0.494787330 C28 C 0.740222610 1.144797010 0.582127470 C29 C 1.073725700 0.922926290 0.516307200 N1 N 0.789721480 0.678211260 0.354608320 N2 N 0.762401010 1.103796950 0.424136150 N3 N 1.027889170 0.927174250 0.371739110 H1 H 0.858591740 0.908269290 0.310092000 H2 H 0.788480760 0.684013620 0.280645390 H3 H 0.808078890 1.012413630 0.322966060 H4 H 0.761229510 1.108495850 0.349993110 H5 H 0.813952510 0.988962620 0.689465860 H6 H 0.822167470 0.792800200 0.287087970 H7 H 0.865332850 0.883483670 0.661576800 H8 H 0.945074240 0.921276690 0.295930030 H9 H 0.828372440 0.764339280 0.652768130 H10 H 0.954062350 0.895750900 0.661812310 H11 H 1.026036420 0.932331470 0.297731290 H12 H 1.106717170 0.925009060 0.550016620 H13 H 0.722125070 1.180866050 0.625918900 H14 H 0.761730590 0.564383000 0.525201570 H15 H 0.722012060 1.186756920 0.442205190 H16 H 0.760663770 0.585044040 0.343901980 H17 H 1.097399030 0.937032210 0.368121010 O1 O 0.793713810 0.651482140 0.653244010 O2 O 1.037823290 0.906653610 0.670801570 O3 O 0.765706200 1.087702930 0.724510010 #END data_TH1_02856 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,+y,1/2-z 4 1/2-x,1/2-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,-y,1/2+z 8 1/2+x,1/2+y,1/2-z _cell_length_a 18.073 _cell_length_b 22.422 _cell_length_c 11.868 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.313082990 0.716694680 0.543726490 C2 C 0.206955900 0.545922610 0.214209890 C3 C 0.525276550 0.759352070 0.398096770 C4 C 0.209373000 0.681394750 0.408699750 C5 C 0.185535590 0.638962110 0.328882970 C6 C 0.569189560 0.877148200 0.363939150 C7 C 0.433287200 0.689196010 0.463123390 C8 C 0.599206610 0.770770710 0.347512320 C9 C 0.231497650 0.590946870 0.298274620 C10 C 0.478174080 0.806713960 0.428313950 C11 C 0.091778000 0.603490850 0.201659040 C12 C 0.301751290 0.585808160 0.348470190 C13 C 0.333321410 0.677138410 0.643896550 C14 C 0.408188690 0.795366130 0.476238180 C15 C 0.399096160 0.628363090 0.488594810 C16 C 0.325110020 0.627181510 0.426383330 C17 C 0.334193560 0.644253660 0.836460550 C18 C 0.278407470 0.675185710 0.456381060 C19 C 0.310365500 0.684987400 0.753538470 C20 C 0.386523320 0.737165410 0.493095970 C21 C 0.406217300 0.553022310 0.894534440 C22 C 0.501576220 0.700356340 0.416362950 C23 C 0.403252900 0.589420710 0.695048210 C24 C 0.380054890 0.629134820 0.614005310 C25 C 0.380733190 0.596260790 0.807817000 C26 C 0.334310570 0.612119180 1.029792550 C27 C 0.617112260 0.833684400 0.333025390 C28 C 0.133215560 0.556310500 0.168536010 C29 C 0.379042020 0.565059140 1.007900070 N1 N 0.501648460 0.864724810 0.410233320 N2 N 0.116434960 0.643910630 0.279323950 N3 N 0.312127760 0.650875390 0.947507460 H1 H 0.277027840 0.753724370 0.566833390 H2 H 0.467856130 0.898545190 0.431919450 H3 H 0.173477720 0.718286910 0.431737230 H4 H 0.083641190 0.678304070 0.301345550 H5 H 0.335810430 0.548347540 0.323100450 H6 H 0.372256380 0.832236390 0.499267220 H7 H 0.435098910 0.591391960 0.465515730 H8 H 0.274455760 0.721878830 0.776527850 H9 H 0.539125040 0.664893290 0.392195100 H10 H 0.439085770 0.552023840 0.675730870 H11 H 0.278827240 0.685248220 0.967813740 H12 H 0.395634210 0.535186870 1.074844230 H13 H 0.112151290 0.525099380 0.106899340 H14 H 0.670157470 0.844950020 0.296601750 H15 H 0.036882750 0.611931320 0.168683950 H16 H 0.581519310 0.924120070 0.353829250 H17 H 0.313573080 0.621772780 1.113459980 O1 O 0.641065820 0.730085370 0.320574180 O2 O 0.446819250 0.510902370 0.871252630 O3 O 0.246225590 0.503754520 0.186382690 #END data_TH1_02857 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,+y,1/2-z 4 1/2-x,1/2-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,-y,1/2+z 8 1/2+x,1/2+y,1/2-z _cell_length_a 20.9911 _cell_length_b 18.0019 _cell_length_c 13.6589 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.235442940 0.185700130 0.084826480 C2 C 0.121739750 0.093573280 -0.282598430 C3 C 0.142662710 0.397603500 0.122478920 C4 C 0.176293180 0.085470600 -0.016366800 C5 C 0.149138160 0.065093890 -0.106884630 C6 C 0.081964980 0.434906860 0.297208200 C7 C 0.202552340 0.308845340 0.027005160 C8 C 0.111663110 0.471639110 0.130329830 C9 C 0.150219320 0.114448490 -0.186787630 C10 C 0.141608790 0.347149750 0.201180890 C11 C 0.094207290 -0.025240150 -0.205369930 C12 C 0.178820650 0.184596480 -0.175167210 C13 C 0.303039060 0.207189410 0.054575780 C14 C 0.171169490 0.277096590 0.192929510 C15 C 0.238059030 0.277944140 -0.061722170 C16 C 0.205345160 0.204580150 -0.086874980 C17 C 0.417375700 0.207754150 0.060394890 C18 C 0.203942690 0.154491120 -0.007218980 C19 C 0.358529600 0.182388500 0.097276000 C20 C 0.201149040 0.258697210 0.106595850 C21 C 0.481265580 0.284795310 -0.058375790 C22 C 0.173677690 0.377195180 0.035192240 C23 C 0.361975590 0.282002840 -0.060948490 C24 C 0.304497970 0.257308160 -0.025045940 C25 C 0.419494500 0.257663000 -0.018857510 C26 C 0.531849590 0.207507180 0.067545020 C27 C 0.081240760 0.485955270 0.224372160 C28 C 0.093646470 0.019557650 -0.285033190 C29 C 0.537222570 0.255466000 -0.008411740 N1 N 0.111048150 0.367388950 0.286987020 N2 N 0.120944820 -0.003894180 -0.118532600 N3 N 0.474057550 0.183903190 0.101674990 H1 H 0.234343580 0.147032990 0.146260230 H2 H 0.110353230 0.331201810 0.343207900 H3 H 0.175206670 0.046972920 0.044845350 H4 H 0.120221940 -0.039118850 -0.061260640 H5 H 0.178870580 0.221315530 -0.238066630 H6 H 0.170086370 0.238563200 0.254102860 H7 H 0.239152000 0.316554840 -0.123061000 H8 H 0.357417720 0.143876940 0.158471910 H9 H 0.173647470 0.417277680 -0.024033200 H10 H 0.365223760 0.320424050 -0.121852190 H11 H 0.472429160 0.148192190 0.158377120 H12 H 0.583640300 0.273110210 -0.033719950 H13 H 0.072113010 0.001064660 -0.352714440 H14 H 0.057819910 0.538891720 0.234707940 H15 H 0.073584170 -0.080395420 -0.205790130 H16 H 0.059626590 0.444545550 0.367556840 H17 H 0.572869120 0.185131550 0.105561350 O1 O 0.112047430 0.516392520 0.062530550 O2 O 0.484112820 0.328331360 -0.127402000 O3 O 0.122185180 0.135830820 -0.353123890 #END data_TH1_02858 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,+z 3 1/4-x,1/4+y,1/4+z 4 1/4+x,1/4-y,1/4+z 5 +x,1/2+y,1/2+z 6 -x,1/2-y,1/2+z 7 1/4-x,3/4+y,3/4+z 8 1/4+x,3/4-y,3/4+z 9 1/2+x,+y,1/2+z 10 1/2-x,-y,1/2+z 11 3/4-x,1/4+y,3/4+z 12 3/4+x,1/4-y,3/4+z 13 1/2+x,1/2+y,+z 14 1/2-x,1/2-y,+z 15 3/4-x,3/4+y,1/4+z 16 3/4+x,3/4-y,1/4+z _cell_length_a 14.6818 _cell_length_b 40.1772 _cell_length_c 19.6327 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.412752230 0.296521400 0.686773460 C2 C 0.791988490 0.313091270 0.762141240 C3 C 0.286154960 0.311391960 0.882709060 C4 C 0.568733050 0.324797740 0.665616050 C5 C 0.660565590 0.328147740 0.685485130 C6 C 0.142577750 0.356025870 0.899671530 C7 C 0.396692180 0.285245220 0.808954430 C8 C 0.245746420 0.315254340 0.951710660 C9 C 0.695264830 0.309767450 0.740725160 C10 C 0.253044820 0.329766810 0.826919070 C11 C 0.807419590 0.353403130 0.668956050 C12 C 0.636982400 0.287942910 0.775985600 C13 C 0.404949180 0.258971490 0.676024320 C14 C 0.291870130 0.325901410 0.761709150 C15 C 0.475209100 0.262267900 0.789057200 C16 C 0.547334320 0.284642420 0.756667020 C17 C 0.367120760 0.208307120 0.617621740 C18 C 0.513351520 0.303244560 0.701098490 C19 C 0.369376540 0.243379800 0.619509320 C20 C 0.362796050 0.303848010 0.753357670 C21 C 0.398659680 0.152465900 0.671186970 C22 C 0.358711590 0.289049260 0.872562910 C23 C 0.436618600 0.206115030 0.729645690 C24 C 0.438871140 0.240344050 0.731578550 C25 C 0.400680690 0.189463320 0.672600180 C26 C 0.328663660 0.157877640 0.558228770 C27 C 0.171175660 0.339131390 0.955409450 C28 C 0.845049700 0.336474280 0.721561450 C29 C 0.359794530 0.138297770 0.609335340 N1 N 0.181636550 0.351736240 0.837061350 N2 N 0.718078130 0.349611680 0.650892390 N3 N 0.331785670 0.191851510 0.561553960 H1 H 0.386569750 0.310881510 0.643898500 H2 H 0.158052180 0.364858120 0.797069980 H3 H 0.542625010 0.339097580 0.622913670 H4 H 0.693103920 0.362740080 0.611384790 H5 H 0.665768170 0.274153240 0.818280270 H6 H 0.265812830 0.340199970 0.718987590 H7 H 0.501350550 0.247931580 0.831870740 H8 H 0.343296810 0.257690980 0.576813150 H9 H 0.382634700 0.275274610 0.916539220 H10 H 0.461903890 0.190896450 0.771131820 H11 H 0.307808920 0.205384500 0.522273120 H12 H 0.356373200 0.111483900 0.605184720 H13 H 0.915961530 0.340019060 0.734603210 H14 H 0.138878430 0.343077590 1.004258810 H15 H 0.845758760 0.370871090 0.638229850 H16 H 0.087297040 0.373859310 0.901428380 H17 H 0.299574320 0.147805480 0.511904980 O1 O 0.273670540 0.299467000 1.000997710 O2 O 0.427562300 0.135593630 0.718618150 O3 O 0.823520390 0.297292060 0.810179570 #END data_TH1_02859 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,+z 3 1/4-x,1/4+y,1/4+z 4 1/4+x,1/4-y,1/4+z 5 +x,1/2+y,1/2+z 6 -x,1/2-y,1/2+z 7 1/4-x,3/4+y,3/4+z 8 1/4+x,3/4-y,3/4+z 9 1/2+x,+y,1/2+z 10 1/2-x,-y,1/2+z 11 3/4-x,1/4+y,3/4+z 12 3/4+x,1/4-y,3/4+z 13 1/2+x,1/2+y,+z 14 1/2-x,1/2-y,+z 15 3/4-x,3/4+y,1/4+z 16 3/4+x,3/4-y,1/4+z _cell_length_a 20.9038 _cell_length_b 62.4542 _cell_length_c 10.3535 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.346898020 0.213468300 0.467102060 C2 C 0.078435220 0.193508190 0.393115140 C3 C 0.394480270 0.235498730 0.084072930 C4 C 0.229282570 0.217463940 0.541958710 C5 C 0.164494930 0.212253960 0.520776350 C6 C 0.457047030 0.274360570 0.044368780 C7 C 0.348852310 0.209685920 0.231358690 C8 C 0.409403770 0.242087750 -0.050613880 C9 C 0.146603840 0.199112130 0.416413570 C10 C 0.411407770 0.248499770 0.189724030 C11 C 0.054210560 0.215239650 0.584418750 C12 C 0.194327200 0.191215860 0.333221000 C13 C 0.377852410 0.191332150 0.472987650 C14 C 0.397028010 0.242091030 0.317038710 C15 C 0.315085760 0.189148500 0.273493650 C16 C 0.257583240 0.196284800 0.353742930 C17 C 0.443169350 0.163085320 0.558849050 C18 C 0.274904300 0.209497180 0.458915380 C19 C 0.418606390 0.184059020 0.567828210 C20 C 0.366119960 0.222891200 0.336598420 C21 C 0.451960270 0.127607730 0.444133260 C22 C 0.362928150 0.215966370 0.107164540 C23 C 0.384606710 0.157643020 0.359222070 C24 C 0.360589460 0.178109300 0.367823380 C25 C 0.426358820 0.149753700 0.454631150 C26 C 0.508873010 0.135017640 0.646547710 C27 C 0.442111320 0.262619510 -0.061405380 C28 C 0.033801080 0.202696180 0.485978390 C29 C 0.494632990 0.121387180 0.548943750 N1 N 0.442452920 0.267713320 0.166697060 N2 N 0.117422800 0.220005170 0.602466090 N3 N 0.484272610 0.155278490 0.652589820 H1 H 0.360233100 0.223663880 0.548258520 H2 H 0.454521390 0.276990610 0.242437000 H3 H 0.242585800 0.227619500 0.622782580 H4 H 0.130332510 0.229406700 0.677074670 H5 H 0.178994520 0.181143180 0.253774230 H6 H 0.410301400 0.252241420 0.397906380 H7 H 0.301769990 0.178969770 0.192454010 H8 H 0.431882940 0.194219190 0.648648940 H9 H 0.350545290 0.206323510 0.023777330 H10 H 0.372597750 0.146984230 0.280227830 H11 H 0.496237380 0.164845430 0.727075360 H12 H 0.514873000 0.105453320 0.546882700 H13 H -0.016551800 0.199218300 0.474270300 H14 H 0.454298990 0.268315890 -0.156936420 H15 H 0.021770110 0.222203870 0.654351920 H16 H 0.481335260 0.289647550 0.038263110 H17 H 0.540469430 0.130682010 0.725235360 O1 O 0.395026160 0.230979100 -0.144011420 O2 O 0.437891040 0.115739620 0.354000690 O3 O 0.061869650 0.182080190 0.302642900 #END data_TH1_02860 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,+y,1/2-z 4 1/2-x,1/2-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,-y,1/2+z 8 1/2+x,1/2+y,1/2-z _cell_length_a 23.3387 _cell_length_b 24.6381 _cell_length_c 11.3159 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.942133120 0.289169470 0.018819700 C2 C 1.076848240 0.480283940 -0.092149880 C3 C 0.890923960 0.241797190 -0.332654940 C4 C 1.036788890 0.343108220 0.040688970 C5 C 1.068197520 0.390149510 0.011719010 C6 C 0.905793680 0.135858400 -0.413506600 C7 C 0.901053810 0.307913950 -0.176446490 C8 C 0.872267850 0.228327940 -0.454835430 C9 C 1.044139560 0.430503260 -0.061007480 C10 C 0.915578060 0.202175950 -0.258876670 C11 C 1.154804670 0.442513010 0.027893850 C12 C 0.988182510 0.423288840 -0.104584400 C13 C 0.887343790 0.313327890 0.070674320 C14 C 0.933106210 0.215399930 -0.143161380 C15 C 0.896688750 0.363150510 -0.115783420 C16 C 0.957465090 0.377401910 -0.076406060 C17 C 0.811626220 0.325554150 0.211877820 C18 C 0.982127260 0.337189040 -0.003276750 C19 C 0.862480180 0.299225710 0.176676620 C20 C 0.925749570 0.267740550 -0.103263640 C21 C 0.732952930 0.393697000 0.176118680 C22 C 0.883969080 0.294932800 -0.289359560 C23 C 0.812995170 0.379183450 0.032089370 C24 C 0.862627820 0.353527670 -0.002412690 C25 C 0.786574380 0.365655960 0.139923620 C26 C 0.736201780 0.337128450 0.354471650 C27 C 0.881812700 0.172002620 -0.488918510 C28 C 1.134208140 0.482822540 -0.041525670 C29 C 0.709926630 0.376005400 0.289475200 N1 N 0.922369390 0.149919980 -0.301730860 N2 N 1.123278960 0.397355590 0.054448990 N3 N 0.785525610 0.312322500 0.317944880 H1 H 0.961184360 0.258155840 0.075240340 H2 H 0.940019170 0.121634130 -0.248787630 H3 H 1.055749840 0.312205650 0.096882290 H4 H 1.140409460 0.368428100 0.106466070 H5 H 0.970889260 0.455091270 -0.160350610 H6 H 0.952084870 0.184521360 -0.086930760 H7 H 0.877668300 0.394115340 -0.172126460 H8 H 0.881465600 0.268329490 0.232851380 H9 H 0.864849530 0.324494770 -0.348340610 H10 H 0.792642100 0.410214930 -0.021291450 H11 H 0.803524880 0.283616170 0.369290670 H12 H 0.670932820 0.394871160 0.320780010 H13 H 1.160208950 0.518050120 -0.060927920 H14 H 0.869150490 0.159628900 -0.576823950 H15 H 1.197299320 0.443687020 0.066296540 H16 H 0.913219080 0.093853030 -0.437247590 H17 H 0.719737300 0.323461260 0.438876220 O1 O 0.850697950 0.262302550 -0.520529540 O2 O 0.710439190 0.428755060 0.114603450 O3 O 1.056632490 0.515921240 -0.155456330 #END data_TH1_02861 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,1/2-z 3 -x,1/2+y,-z 4 1/2-x,-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,1/2+z 7 +x,1/2-y,+z 8 1/2+x,+y,1/2-z _cell_length_a 15.6291 _cell_length_b 50.3701 _cell_length_c 10.4929 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.778136820 0.076535970 0.122308900 C2 C 0.627402020 0.103623070 0.610329400 C3 C 0.775248960 0.153553580 -0.057443440 C4 C 0.784934680 0.075041230 0.368820910 C5 C 0.746306760 0.081993610 0.485580450 C6 C 0.921356650 0.174635730 -0.171333440 C7 C 0.706947290 0.117728730 0.056850920 C8 C 0.769603390 0.180219780 -0.117666640 C9 C 0.668739450 0.096183000 0.487785720 C10 C 0.852403750 0.139142150 -0.057529840 C11 C 0.748296140 0.081416040 0.714737630 C12 C 0.630110920 0.103367790 0.371656360 C13 C 0.705616430 0.061789610 0.055100470 C14 C 0.857020850 0.113869980 -0.000154570 C15 C 0.634764450 0.102769070 0.123779730 C16 C 0.667721250 0.096600200 0.257608840 C17 C 0.638031010 0.026351270 -0.060232790 C18 C 0.745618020 0.082346960 0.256733780 C19 C 0.711372100 0.037238070 -0.001989180 C20 C 0.784822790 0.103464310 0.056092540 C21 C 0.482282280 0.029046190 -0.121260710 C22 C 0.702559320 0.142391520 0.000800880 C23 C 0.556179810 0.065373980 -0.001025010 C24 C 0.627696370 0.076031090 0.055861700 C25 C 0.560046330 0.040325840 -0.060144230 C26 C 0.571636330 -0.009369010 -0.175764530 C27 C 0.849216260 0.189520350 -0.174572160 C28 C 0.673806550 0.095035280 0.723538180 C29 C 0.494753660 0.003020330 -0.179048510 N1 N 0.923832160 0.150178610 -0.114918550 N2 N 0.784181780 0.074955800 0.600015690 N3 N 0.641645380 0.001706550 -0.118497450 H1 H 0.838239970 0.065540250 0.121692740 H2 H 0.978971640 0.139831740 -0.114870640 H3 H 0.844803070 0.064089450 0.368164290 H4 H 0.839684610 0.064804660 0.598212640 H5 H 0.570431680 0.114285010 0.376594190 H6 H 0.916874450 0.102910190 -0.000744960 H7 H 0.574755750 0.113750030 0.124395670 H8 H 0.771250600 0.026291470 -0.002593480 H9 H 0.644139500 0.153987240 -0.000747330 H10 H 0.495209950 0.075627990 -0.002597300 H11 H 0.697512070 -0.008257680 -0.118448740 H12 H 0.440554460 -0.006261280 -0.225113900 H13 H 0.647037480 0.099849650 0.815736040 H14 H 0.849304220 0.208801320 -0.219933910 H15 H 0.783667290 0.074868830 0.797761050 H16 H 0.981091410 0.181212260 -0.213087290 H17 H 0.582123150 -0.028704050 -0.218163180 O1 O 0.702931890 0.193099130 -0.118554710 O2 O 0.413706290 0.040923520 -0.122227010 O3 O 0.559795000 0.115998420 0.614252650 #END data_TH1_02862 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 +z,+x,+y 3 +y,+z,+x 4 -x,-y,-z 5 -z,-x,-y 6 -y,-z,-x _cell_length_a 20.1821 _cell_length_b 20.1821 _cell_length_c 20.1821 _cell_angle_alpha 116.5641 _cell_angle_beta 116.5641 _cell_angle_gamma 116.5641 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.559429970 0.474560560 0.804601250 C2 C 0.965480600 0.686521860 0.919327290 C3 C 0.769654690 0.708668680 1.177052640 C4 C 0.678033940 0.568239310 0.787396440 C5 C 0.777866450 0.619375150 0.817180380 C6 C 0.746032920 0.830561490 1.275925370 C7 C 0.710357310 0.572370620 1.005265560 C8 C 0.844992220 0.787884360 1.306107120 C9 C 0.859881640 0.632733760 0.887357900 C10 C 0.687993300 0.695019440 1.105753640 C11 C 0.892713300 0.707235510 0.805203400 C12 C 0.840948960 0.594312900 0.927554870 C13 C 0.490796780 0.348996340 0.740170090 C14 C 0.616987790 0.619647560 0.983462010 C15 C 0.709708240 0.498263620 0.934447120 C16 C 0.743565820 0.544389300 0.898577860 C17 C 0.314779740 0.125424730 0.579368590 C18 C 0.661876630 0.531480190 0.828031750 C19 C 0.363421750 0.232656380 0.625827720 C20 C 0.628691180 0.559450440 0.934662530 C21 C 0.344788080 0.024469350 0.600592150 C22 C 0.779582250 0.645968920 1.124606110 C23 C 0.524748660 0.257038430 0.765171220 C24 C 0.572389030 0.361801420 0.810665930 C25 C 0.395001980 0.136873000 0.648628340 C26 C 0.137168010 -0.098670240 0.417192450 C27 C 0.826202990 0.847627580 1.349407450 C28 C 0.974880370 0.722631960 0.872295290 C29 C 0.209088780 -0.094199580 0.479028620 N1 N 0.678424900 0.756841130 1.157619050 N2 N 0.796750070 0.657295540 0.777777040 N3 N 0.187134540 0.007049560 0.464713970 H1 H 0.496437680 0.464629900 0.750175380 H2 H 0.619934730 0.746940390 1.106434490 H3 H 0.615269570 0.558334760 0.733189620 H4 H 0.737956710 0.647657340 0.727580370 H5 H 0.905716250 0.605850400 0.981419380 H6 H 0.554230970 0.609728660 0.929215200 H7 H 0.772611800 0.508188960 0.988799370 H8 H 0.300701290 0.222798420 0.571642980 H9 H 0.843263040 0.658389590 1.181898190 H10 H 0.583994110 0.262686720 0.816201450 H11 H 0.129906130 -0.000922220 0.415315410 H12 H 0.166746760 -0.179523350 0.438954960 H13 H 1.049848390 0.762438480 0.892467260 H14 H 0.878381320 0.906552760 1.442632020 H15 H 0.898193590 0.733485010 0.769478500 H16 H 0.730845990 0.874159970 1.306471470 H17 H 0.036230010 -0.185934570 0.326812490 O1 O 0.916731960 0.800995380 1.369776920 O2 O 0.413184430 0.032499140 0.659587860 O3 O 1.038023990 0.698974280 0.980451300 #END data_TH1_02863 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 -x,-y,-z 4 +x,-y,1/2+z _cell_length_a 37.4499 _cell_length_b 10.6542 _cell_length_c 13.8173 _cell_angle_alpha 90.0 _cell_angle_beta 49.533 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.263019590 0.719488080 0.444032940 C2 C 0.418250260 0.490244540 -0.035110790 C3 C 0.146861150 0.554916510 0.493441630 C4 C 0.341097090 0.595141920 0.311303180 C5 C 0.378244610 0.540551140 0.193286320 C6 C 0.073168660 0.437548280 0.720126330 C7 C 0.220760130 0.665747010 0.369390890 C8 C 0.107957760 0.500239470 0.503826030 C9 C 0.379257440 0.547449700 0.089799860 C10 C 0.146750540 0.547984840 0.595360530 C11 C 0.450827550 0.425339960 0.064182000 C12 C 0.342620060 0.609686810 0.105643220 C13 C 0.263812700 0.854540760 0.405533500 C14 C 0.183822200 0.600175950 0.584467880 C15 C 0.264063600 0.733534760 0.254247870 C16 C 0.306334860 0.663017720 0.220759410 C17 C 0.264733220 1.079524930 0.414223710 C18 C 0.305743900 0.655425380 0.323916920 C19 C 0.263982130 0.961312090 0.461398990 C20 C 0.220217820 0.658148320 0.472463170 C21 C 0.266098610 1.212646130 0.261035020 C22 C 0.184546760 0.614759630 0.380195530 C23 C 0.265115460 0.977702530 0.256499620 C24 C 0.264380220 0.862246540 0.302421300 C25 C 0.265304720 1.088508640 0.311596470 C26 C 0.265635920 1.304700550 0.424639390 C27 C 0.071128850 0.440993860 0.625815790 C28 C 0.453917830 0.428614050 -0.039039170 C29 C 0.266210820 1.319897910 0.326313550 N1 N 0.109617010 0.489030850 0.706686220 N2 N 0.414342560 0.479216840 0.177418840 N3 N 0.264916320 1.188731380 0.468261950 H1 H 0.262580950 0.713594530 0.523591540 H2 H 0.109609550 0.484180720 0.779491760 H3 H 0.340645830 0.589289690 0.390575090 H4 H 0.413545150 0.474387610 0.251596190 H5 H 0.344423590 0.613357440 0.024156990 H6 H 0.183400230 0.594327570 0.663689160 H7 H 0.264499850 0.739410260 0.174812190 H8 H 0.263541910 0.955408870 0.540649460 H9 H 0.183589930 0.618537880 0.303504530 H10 H 0.265564620 0.987799560 0.177649270 H11 H 0.264505980 1.182082330 0.541686780 H12 H 0.266769740 1.412915800 0.294002360 H13 H 0.483230030 0.385096740 -0.127315370 H14 H 0.041816430 0.399397250 0.639364350 H15 H 0.476982680 0.380017780 0.063069190 H16 H 0.046145310 0.393962040 0.811378190 H17 H 0.265709300 1.383237520 0.474292390 O1 O 0.107418440 0.505291560 0.416029430 O2 O 0.266590270 1.222447680 0.171660410 O3 O 0.419759290 0.495220000 -0.126465520 #END data_TH1_02864 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 -x,-y,-z 4 +x,-y,1/2+z _cell_length_a 31.7429 _cell_length_b 11.2393 _cell_length_c 24.9519 _cell_angle_alpha 90.0 _cell_angle_beta 160.1768 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.052412980 0.107400930 0.458748280 C2 C 0.320325810 0.403936700 0.930448600 C3 C 0.345823730 0.034450950 0.696818210 C4 C 0.115547040 0.153151410 0.632321950 C5 C 0.181888930 0.227313580 0.747189140 C6 C 0.400070210 -0.197030430 0.729169990 C7 C 0.221706980 0.168665830 0.601648140 C8 C 0.448228130 0.015875120 0.780260620 C9 C 0.250015210 0.325101030 0.809281570 C10 C 0.277329170 -0.062209310 0.635167400 C11 C 0.244435010 0.275265080 0.912014510 C12 C 0.251101490 0.347988090 0.755136100 C13 C -0.028886440 0.197188690 0.331744950 C14 C 0.180401890 -0.043553640 0.556234450 C15 C 0.177620030 0.287572170 0.571642990 C16 C 0.186411040 0.275698870 0.643037000 C17 C -0.216678640 0.279807370 0.070754690 C18 C 0.118360720 0.177792090 0.581642220 C19 C -0.155234220 0.188818990 0.172764890 C20 C 0.153640930 0.070818660 0.540282780 C21 C -0.213882360 0.474282780 0.023799640 C22 C 0.316274300 0.150288980 0.678646750 C23 C -0.021045880 0.383832000 0.293260710 C24 C 0.039080130 0.295107450 0.392997850 C25 C -0.150093860 0.377794530 0.130228730 C26 C -0.405850190 0.360919820 -0.191616680 C27 C 0.469473090 -0.108065030 0.791155840 C28 C 0.311728500 0.370644130 0.976490750 C29 C -0.347372220 0.457454480 -0.142106770 N1 N 0.306626140 -0.176104500 0.653237030 N2 N 0.181016940 0.204995150 0.800728420 N3 N -0.343666050 0.274100730 -0.089741460 H1 H -0.000068500 0.031870730 0.411428930 H2 H 0.257494210 -0.245136610 0.609029370 H3 H 0.063262840 0.077906280 0.585160910 H4 H 0.132214410 0.134973480 0.756143680 H5 H 0.304440000 0.423936430 0.805277340 H6 H 0.128101540 -0.118760430 0.509081970 H7 H 0.230030500 0.362982650 0.618900620 H8 H -0.207480880 0.113569290 0.125667950 H9 H 0.370735080 0.222791920 0.727430190 H10 H 0.027540810 0.460405120 0.335336170 H11 H -0.391124520 0.203906560 -0.132040580 H12 H -0.399168880 0.524630210 -0.225634600 H13 H 0.360899230 0.424519020 1.064319060 H14 H 0.542781830 -0.127496330 0.850571020 H15 H 0.236945700 0.249170930 0.944715740 H16 H 0.414482170 -0.289622610 0.736105270 H17 H -0.504933980 0.346894060 -0.314361970 O1 O 0.509047350 0.098983780 0.834876350 O2 O -0.157467190 0.560417970 0.073361650 O3 O 0.380309500 0.489603190 0.986068070 #END data_TH1_02865 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 +z,+x,+y 3 +y,+z,+x 4 -x,-y,-z 5 -z,-x,-y 6 -y,-z,-x _cell_length_a 19.8973 _cell_length_b 19.8973 _cell_length_c 19.8973 _cell_angle_alpha 113.9432 _cell_angle_beta 113.9432 _cell_angle_gamma 113.9432 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.390719980 0.854827860 0.355343520 C2 C 0.296330000 0.870551860 0.048440490 C3 C 0.502807920 0.711444920 0.311041990 C4 C 0.406964680 0.958420050 0.305597330 C5 C 0.382409240 0.959222290 0.228912490 C6 C 0.686814710 0.791802420 0.471461780 C7 C 0.377978900 0.721439670 0.249840550 C8 C 0.536766300 0.658005620 0.290254110 C9 C 0.322719180 0.870625620 0.129931970 C10 C 0.561801100 0.800660730 0.409319190 C11 C 0.394204490 1.050509850 0.177150920 C12 C 0.287758700 0.780970580 0.108400510 C13 C 0.286796870 0.770936430 0.309827460 C14 C 0.528851520 0.850700570 0.428164350 C15 C 0.280280210 0.690054200 0.173005110 C16 C 0.311653070 0.780046990 0.183150000 C17 C 0.152723620 0.692301760 0.303602410 C18 C 0.371652920 0.869542320 0.282236140 C19 C 0.250917370 0.777079960 0.356337690 C20 C 0.437943590 0.810969600 0.348888400 C21 C -0.011516030 0.512785810 0.148557900 C22 C 0.410256630 0.672699890 0.231589710 C23 C 0.130926960 0.598717900 0.159399680 C24 C 0.226748110 0.681384840 0.210756290 C25 C 0.092147050 0.602671560 0.204913190 C26 C 0.019456290 0.615022380 0.299005890 C27 C 0.633762280 0.705801010 0.378824300 C28 C 0.337180570 0.968024640 0.080515620 C29 C -0.042645220 0.526629680 0.204026510 N1 N 0.652848510 0.838610820 0.487355570 N2 N 0.416725110 1.047343510 0.249880600 N3 N 0.114361740 0.695966910 0.348202970 H1 H 0.437019780 0.923901470 0.431779940 H2 H 0.694937400 0.902456130 0.557616190 H3 H 0.453083280 1.027206340 0.381744340 H4 H 0.459428790 1.110649290 0.320756930 H5 H 0.241984110 0.714061320 0.031475020 H6 H 0.574944600 0.919505310 0.504288450 H7 H 0.234057240 0.621087110 0.096685860 H8 H 0.297057440 0.845891710 0.432477390 H9 H 0.366609860 0.603893200 0.156814900 H10 H 0.082414440 0.528625380 0.083365420 H11 H 0.157837950 0.760176550 0.418824190 H12 H -0.117332470 0.463944760 0.167122260 H13 H 0.320680080 0.972956290 0.024692560 H14 H 0.662669130 0.670564300 0.368687230 H15 H 0.425188910 1.123541770 0.202378680 H16 H 0.758991720 0.828399360 0.538131090 H17 H -0.002345460 0.626716800 0.341394590 O1 O 0.486427220 0.580146690 0.205094670 O2 O -0.065491810 0.433943180 0.062472160 O3 O 0.244410060 0.794099830 -0.038314940 #END data_TH1_02866 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 +z,+x,+y 3 +y,+z,+x 4 -x,-y,-z 5 -z,-x,-y 6 -y,-z,-x _cell_length_a 20.0102 _cell_length_b 20.0102 _cell_length_c 20.0102 _cell_angle_alpha 116.4048 _cell_angle_beta 116.4048 _cell_angle_gamma 116.4048 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.426073680 0.350206500 0.750880040 C2 C 0.098247890 -0.104304330 0.249616750 C3 C 0.158115710 0.294497200 0.681543940 C4 C 0.347000980 0.153935150 0.600607670 C5 C 0.265882360 0.044156290 0.477491340 C6 C 0.145433870 0.320308030 0.822740360 C7 C 0.253989310 0.300931980 0.637846440 C8 C 0.063432050 0.273936300 0.652492630 C9 C 0.184205140 0.011226360 0.379814260 C10 C 0.239890710 0.326323750 0.778047370 C11 C 0.187775370 -0.140087750 0.332378220 C12 C 0.184508250 0.089463690 0.406646110 C13 C 0.494553990 0.448819100 0.770945690 C14 C 0.329329720 0.345623080 0.804794950 C15 C 0.276001070 0.291434600 0.572006980 C16 C 0.263611640 0.196640980 0.526750360 C17 C 0.670217540 0.640170180 0.875299990 C18 C 0.345177060 0.228635180 0.623985140 C19 C 0.621699730 0.558853840 0.870868280 C20 C 0.335556060 0.332862600 0.735015300 C21 C 0.640189500 0.694561150 0.782823840 C22 C 0.166757880 0.282136140 0.611876430 C23 C 0.460593460 0.496425260 0.678272460 C24 C 0.413073350 0.416949660 0.673793660 C25 C 0.590104880 0.609548920 0.779165390 C26 C 0.847468540 0.832327820 0.981412560 C27 C 0.064092430 0.289549680 0.731301050 C28 C 0.107004630 -0.177104960 0.234275140 C29 C 0.775642260 0.808500940 0.892115650 N1 N 0.231160990 0.338417790 0.846444380 N2 N 0.265353730 -0.033035360 0.450797550 N3 N 0.797628780 0.751565590 0.974478020 H1 H 0.488979270 0.374840150 0.825861700 H2 H 0.289767930 0.361198640 0.915453870 H3 H 0.409671750 0.178504690 0.675321820 H4 H 0.323868490 -0.009295470 0.520830540 H5 H 0.120519430 0.061502490 0.329399920 H6 H 0.392007590 0.370161030 0.879473360 H7 H 0.213183240 0.266832460 0.497136650 H8 H 0.684332310 0.583366650 0.945544410 H9 H 0.102473910 0.257555780 0.538222980 H10 H 0.401425510 0.475571680 0.605770640 H11 H 0.854778880 0.773288560 1.043162990 H12 H 0.817877180 0.874277140 0.900284560 H13 H 0.046811730 -0.262311120 0.141672380 H14 H -0.002653020 0.275833460 0.714830260 H15 H 0.195612250 -0.192928490 0.322799450 H16 H 0.147321570 0.332310400 0.882217620 H17 H 0.948224180 0.916449780 1.063247310 O1 O -0.008721280 0.246099110 0.568710330 O2 O 0.571878260 0.669556000 0.699940510 O3 O 0.026316180 -0.134647490 0.163170000 #END data_TH1_02867 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 +z,+x,+y 3 +y,+z,+x 4 -x,-y,-z 5 -z,-x,-y 6 -y,-z,-x _cell_length_a 21.6085 _cell_length_b 21.6085 _cell_length_c 21.6085 _cell_angle_alpha 116.5267 _cell_angle_beta 116.5267 _cell_angle_gamma 116.5267 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.885579970 0.033298320 0.276219230 C2 C 1.257092270 0.515936810 0.575496270 C3 C 0.714263370 -0.143918040 -0.053934190 C4 C 1.106276310 0.242321350 0.465660700 C5 C 1.194139290 0.358867540 0.536073570 C6 C 0.664738980 -0.318019610 -0.193228180 C7 C 0.795210960 -0.001929700 0.122841390 C8 C 0.655002120 -0.201332500 -0.166722170 C9 C 1.165193340 0.393282620 0.501956470 C10 C 0.744962110 -0.176246400 -0.017659120 C11 C 1.397570690 0.554984100 0.710130610 C12 C 1.047114930 0.309666430 0.396371770 C13 C 0.801388920 0.014745630 0.262989020 C14 C 0.801118530 -0.121225840 0.089459850 C15 C 0.829773080 0.094669520 0.211181110 C16 C 0.961244650 0.195877360 0.327535640 C17 C 0.679522170 -0.041016410 0.265832730 C18 C 0.991498440 0.162468150 0.362815670 C19 C 0.756659010 -0.029346640 0.282070030 C20 C 0.825561670 -0.035225020 0.158237630 C21 C 0.567319320 -0.020060380 0.213263470 C22 C 0.740400870 -0.055729770 0.018261350 C23 C 0.695734310 0.036626170 0.211854340 C24 C 0.771027540 0.048071840 0.227653000 C25 C 0.648581290 -0.008153650 0.230665150 C26 C 0.557963660 -0.097428110 0.269238310 C27 C 0.632893310 -0.291086490 -0.233211210 C28 C 1.375682860 0.593777510 0.682418710 C29 C 0.524683230 -0.067490940 0.235537980 N1 N 0.719131070 -0.263059050 -0.088890840 N2 N 1.310418370 0.441341240 0.640011620 N3 N 0.632971770 -0.085068390 0.284267310 H1 H 0.908974950 0.007570810 0.303480560 H2 H 0.741174210 -0.286053710 -0.062763550 H3 H 1.129541850 0.216657160 0.492780700 H4 H 1.330931180 0.416521740 0.664249350 H5 H 1.027709930 0.338929550 0.372563480 H6 H 0.824438320 -0.146823530 0.116650010 H7 H 0.806415150 0.120356470 0.183956830 H8 H 0.779973830 -0.054972300 0.309216330 H9 H 0.715629360 -0.032852300 -0.012149720 H10 H 0.670191490 0.061119190 0.184821600 H11 H 0.655229460 -0.108528990 0.309426590 H12 H 0.465187620 -0.078324690 0.224387780 H13 H 1.446548700 0.684239510 0.739722630 H14 H 0.589986510 -0.336148960 -0.316136990 H15 H 1.485075160 0.611509440 0.789172280 H16 H 0.649043400 -0.384426990 -0.241389360 H17 H 0.527213460 -0.132789530 0.286186070 O1 O 0.627560730 -0.174357470 -0.199870960 O2 O 0.539248620 0.008069440 0.182592300 O3 O 1.233631360 0.547649510 0.547247120 #END data_TH1_02868 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,1/2+y,1/2-z 4 1/2-x,-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,1/2-y,1/2+z 8 1/2+x,+y,1/2-z _cell_length_a 16.5725 _cell_length_b 15.6247 _cell_length_c 19.6283 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.039620890 0.566525340 0.224156190 C2 C -0.095553210 0.266071580 0.093499360 C3 C 0.137227820 0.450548010 0.405778110 C4 C 0.026187740 0.471244730 0.116783530 C5 C -0.007845880 0.397608140 0.086806400 C6 C 0.296172300 0.479398350 0.446171710 C7 C 0.029135780 0.475759880 0.325710000 C8 C 0.166843420 0.408489350 0.468970420 C9 C -0.059304560 0.343892310 0.124567710 C10 C 0.187925020 0.503847420 0.366924870 C11 C -0.023174450 0.306038470 -0.010820250 C12 C -0.076406060 0.364655660 0.192819660 C13 C -0.035265480 0.613150850 0.250271970 C14 C 0.159199170 0.543414070 0.307092080 C15 C -0.055300100 0.468286880 0.295056210 C16 C -0.043241110 0.436496760 0.222162290 C17 C -0.125861610 0.731222390 0.267094390 C18 C 0.008336220 0.489903250 0.183672510 C19 C -0.053992980 0.697895320 0.239265070 C20 C 0.080673620 0.529141250 0.287161130 C21 C -0.253724500 0.713228870 0.335154950 C22 C 0.057275450 0.437198530 0.384095240 C23 C -0.156988950 0.592450390 0.315918780 C24 C -0.086868230 0.559814140 0.288799350 C25 C -0.177774690 0.678798570 0.305555580 C26 C -0.215728610 0.850342630 0.283318660 C27 C 0.250604700 0.427464150 0.485823540 C28 C -0.073077810 0.251746350 0.022623420 C29 C -0.268238920 0.803432830 0.320755730 N1 N 0.266578330 0.516861820 0.388389770 N2 N 0.008888890 0.377000180 0.019655000 N3 N -0.146470500 0.816175420 0.256986330 H1 H 0.079414310 0.607704190 0.194435980 H2 H 0.302747870 0.555024610 0.360511710 H3 H 0.065829970 0.512277760 0.087198790 H4 H 0.045728230 0.415523140 -0.007267540 H5 H -0.116229570 0.322005480 0.220510200 H6 H 0.198814740 0.584436240 0.277472240 H7 H -0.095028220 0.427166260 0.324732850 H8 H -0.014339860 0.738896680 0.209662910 H9 H 0.019778760 0.395825150 0.415127490 H10 H -0.198218830 0.553778410 0.345760120 H11 H -0.109235920 0.853570290 0.229450460 H12 H -0.322534020 0.832321800 0.340901970 H13 H -0.097474760 0.196123810 -0.002899530 H14 H 0.275770380 0.398766170 0.531242130 H15 H -0.005810450 0.296455190 -0.063472080 H16 H 0.358496980 0.494234790 0.457870750 H17 H -0.225488630 0.917423940 0.272093540 O1 O 0.123586170 0.361781170 0.503531970 O2 O -0.299765490 0.668562720 0.368852450 O3 O -0.140538370 0.218417690 0.125581400 #END data_TH1_02869 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 3/4-y,1/4+x,1/4+z 3 -x,1/2-y,+z 4 1/4+y,1/4-x,1/4+z 5 1/2+x,1/2+y,1/2+z 6 1/4-y,3/4+x,3/4+z 7 1/2-x,-y,1/2+z 8 3/4+y,3/4-x,3/4+z 9 -x,-y,-z 10 1/4+y,3/4-x,3/4-z 11 +x,1/2+y,-z 12 3/4-y,3/4+x,3/4-z 13 1/2-x,1/2-y,1/2-z 14 3/4+y,1/4-x,1/4-z 15 1/2+x,+y,1/2-z 16 1/4-y,1/4+x,1/4-z _cell_length_a 28.361 _cell_length_b 28.361 _cell_length_c 15.8044 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.559102040 0.033682630 0.311903820 C2 C 0.635623220 -0.096584050 0.064612750 C3 C 0.508901530 0.143141690 0.145156980 C4 C 0.564007870 -0.051180210 0.252022930 C5 C 0.583357620 -0.081755730 0.190840540 C6 C 0.417286240 0.178088090 0.157295860 C7 C 0.569173070 0.089858870 0.195320630 C8 C 0.493982120 0.180893550 0.085604610 C9 C 0.614989610 -0.064675290 0.129443550 C10 C 0.477680530 0.125254040 0.206490710 C11 C 0.589668120 -0.159636600 0.131725770 C12 C 0.627094520 -0.016556570 0.129880880 C13 C 0.603369020 0.055373960 0.350860640 C14 C 0.492208050 0.089458450 0.262647470 C15 C 0.617486310 0.066135920 0.199100000 C16 C 0.608242420 0.013337230 0.189544240 C17 C 0.656032390 0.079700310 0.461541460 C18 C 0.576519090 -0.004269830 0.250853800 C19 C 0.613383440 0.058508000 0.435932300 C20 C 0.537470990 0.072207840 0.256624240 C21 C 0.733026590 0.119827930 0.427442090 C22 C 0.554933200 0.124797450 0.140566070 C23 C 0.676717800 0.093684920 0.314718770 C24 C 0.635107980 0.073014670 0.289607770 C25 C 0.687944330 0.097407220 0.401192300 C26 C 0.708243590 0.103779620 0.573386930 C27 C 0.445531010 0.196820620 0.096918330 C28 C 0.620253210 -0.145492320 0.070998070 C29 C 0.740434340 0.121499410 0.518648130 N1 N 0.432401980 0.143375110 0.210854310 N2 N 0.571502180 -0.129124150 0.190240060 N3 N 0.667173220 0.083417340 0.546596020 H1 H 0.534625910 0.020078630 0.359188180 H2 H 0.410121460 0.130524570 0.254789990 H3 H 0.539625430 -0.064715960 0.299131290 H4 H 0.548860010 -0.141268800 0.234226960 H5 H 0.651530590 -0.004508200 0.081776050 H6 H 0.467840080 0.075897020 0.309756250 H7 H 0.641922490 0.079719880 0.151882730 H8 H 0.588994260 0.044956690 0.483015040 H9 H 0.578113560 0.139316370 0.092657170 H10 H 0.702019980 0.107659240 0.269841620 H11 H 0.644287430 0.070724150 0.589668730 H12 H 0.772601450 0.137401740 0.541816790 H13 H 0.634008990 -0.170489100 0.025591970 H14 H 0.432533530 0.224252210 0.055494280 H15 H 0.577853620 -0.195814690 0.137470290 H16 H 0.381202480 0.189467240 0.166649080 H17 H 0.713131990 0.104701680 0.641339650 O1 O 0.520676030 0.196943750 0.031678040 O2 O 0.761303300 0.135491730 0.375795790 O3 O 0.663249660 -0.082366790 0.010542420 #END data_TH1_02870 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,-z 3 -x,-y,-z 4 +x,1/2-y,+z _cell_length_a 17.4536 _cell_length_b 36.385 _cell_length_c 11.0753 _cell_angle_alpha 90.0 _cell_angle_beta 37.5509 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.446543170 0.385890060 0.903265930 C2 C 0.494551110 0.315678300 1.311117640 C3 C 0.298414860 0.491044580 1.198463730 C4 C 0.583326470 0.350239830 0.886342350 C5 C 0.591331260 0.333449850 0.990824040 C6 C 0.405720600 0.556672710 0.985403750 C7 C 0.297226690 0.424661870 1.200474640 C8 C 0.242435070 0.526292220 1.309964830 C9 C 0.487228130 0.333300730 1.199329490 C10 C 0.403252890 0.490581910 0.989962300 C11 C 0.712596680 0.300339420 0.986804920 C12 C 0.374724860 0.350171750 1.302520650 C13 C 0.332210560 0.366629570 0.991679010 C14 C 0.455556500 0.456996220 0.885756910 C15 C 0.252772640 0.385994480 1.288657590 C16 C 0.366741840 0.366573320 1.200794160 C17 C 0.212980920 0.333734220 0.991581110 C18 C 0.471981800 0.366527140 0.991402030 C19 C 0.326283000 0.350431080 0.886857870 C20 C 0.402508250 0.424583350 0.991083730 C21 C -0.012568360 0.316065680 1.312129570 C22 C 0.246299560 0.457468160 1.301931570 C23 C 0.116387500 0.350364570 1.303033810 C24 C 0.226890890 0.366675520 1.201072180 C25 C 0.107412980 0.333587670 1.200088110 C26 C 0.095307340 0.300798270 0.988038570 C27 C 0.305034840 0.559044280 1.185652170 C28 C 0.616082450 0.299229800 1.187072530 C29 C -0.009579930 0.299697840 1.188322300 N1 N 0.454338210 0.523668590 0.888545500 N2 N 0.701930540 0.316833050 0.889676940 N3 N 0.203866190 0.317205900 0.890671600 H1 H 0.527772980 0.385847710 0.741711340 H2 H 0.529350400 0.523272840 0.739358950 H3 H 0.664216190 0.350204850 0.725422110 H4 H 0.776303300 0.316974120 0.740487480 H5 H 0.296304190 0.349592000 1.462972510 H6 H 0.536467550 0.456940670 0.724836640 H7 H 0.171669160 0.386039250 1.449967860 H8 H 0.407208760 0.350395860 0.725937560 H9 H 0.165626040 0.458759370 1.462373240 H10 H 0.033454800 0.349788860 1.463494830 H11 H 0.279519500 0.317343420 0.741479490 H12 H -0.094043310 0.286510160 1.261012150 H13 H 0.627463360 0.285971390 1.259569630 H14 H 0.268765520 0.585573240 1.257931200 H15 H 0.803544020 0.288269460 0.892218060 H16 H 0.453447210 0.580694850 0.890620060 H17 H 0.099310420 0.288791080 0.893626250 O1 O 0.151058390 0.527272180 1.491737840 O2 O -0.105663450 0.315660020 1.493916560 O3 O 0.404844480 0.315269440 1.492898120 #END data_TH1_02871 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 12.3735 _cell_length_b 14.6957 _cell_length_c 18.9474 _cell_angle_alpha 90.0 _cell_angle_beta 49.9958 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.670629610 0.246275070 0.468488520 C2 C 0.707199130 0.562009110 0.635849650 C3 C 0.731024650 0.033134060 0.596739710 C4 C 0.564061690 0.398474950 0.556899450 C5 C 0.576676730 0.474236690 0.596827350 C6 C 0.546374820 -0.114045580 0.683280260 C7 C 0.798307230 0.174403390 0.512703570 C8 C 0.758310570 -0.037873380 0.639506550 C9 C 0.692758710 0.482421140 0.593986920 C10 C 0.614791620 0.026693950 0.599572480 C11 C 0.484135610 0.616075620 0.678861320 C12 C 0.796371870 0.413836150 0.550677940 C13 C 0.811448070 0.248521650 0.370187750 C14 C 0.589945230 0.094418850 0.558776490 C15 C 0.886208370 0.259783570 0.462315740 C16 C 0.784231060 0.339843030 0.511675070 C17 C 0.967320070 0.247017040 0.204842140 C18 C 0.667133030 0.332457100 0.515000680 C19 C 0.829458740 0.244111130 0.290590870 C20 C 0.681198440 0.167111640 0.516032110 C21 C 1.230789120 0.257442480 0.110461230 C22 C 0.822395640 0.108236340 0.552554770 C23 C 1.063104040 0.258692290 0.283027110 C24 C 0.928628720 0.255860630 0.366779630 C25 C 1.084912910 0.254318170 0.200485280 C26 C 1.121486310 0.245370650 0.039319080 C27 C 0.656089110 -0.111961170 0.682995660 C28 C 0.593000610 0.628078050 0.678520840 C29 C 1.238993480 0.252338200 0.030307190 N1 N 0.525053900 -0.047292030 0.643106790 N2 N 0.474860180 0.541827950 0.639514310 N3 N 0.989108550 0.242716120 0.123498000 H1 H 0.580256410 0.240610510 0.471080010 H2 H 0.441952710 -0.051763120 0.645050620 H3 H 0.474058000 0.392804650 0.559467930 H4 H 0.391885990 0.535829750 0.641470790 H5 H 0.884416750 0.422137590 0.549659380 H6 H 0.499939980 0.088805140 0.561341090 H7 H 0.976438820 0.265436340 0.459734950 H8 H 0.739418060 0.238462910 0.293196410 H9 H 0.910908220 0.111200920 0.551555000 H10 H 1.155806930 0.264282700 0.277334790 H11 H 0.904814780 0.237492440 0.126777880 H12 H 1.342285040 0.254267980 -0.037270100 H13 H 0.597332460 0.687564330 0.710243040 H14 H 0.670099880 -0.165813190 0.715385020 H15 H 0.398367380 0.664416060 0.710207200 H16 H 0.469382480 -0.168514430 0.715235980 H17 H 1.125489830 0.241502070 -0.019415540 O1 O 0.859047730 -0.033473090 0.637787640 O2 O 1.334679310 0.263766530 0.105216090 O3 O 0.807591440 0.570369610 0.634114400 #END data_TH1_02872 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 45.386 _cell_length_b 19.5444 _cell_length_c 16.0931 _cell_angle_alpha 90.0 _cell_angle_beta 49.1525 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.279133570 0.558675740 0.129854530 C2 C 0.433169830 0.680007620 -0.141399640 C3 C 0.307550960 0.363291530 -0.031527640 C4 C 0.332899420 0.620129060 0.115373270 C5 C 0.370498400 0.649147840 0.046680870 C6 C 0.282096340 0.241063260 0.086268220 C7 C 0.310091880 0.486770770 -0.033253120 C8 C 0.318433740 0.297808720 -0.092522910 C9 C 0.393479650 0.649548160 -0.068133760 C10 C 0.284904270 0.364001330 0.083144110 C11 C 0.421751720 0.706227430 0.026776950 C12 C 0.378418450 0.620531700 -0.113647060 C13 C 0.259849690 0.597202430 0.093806490 C14 C 0.274751200 0.426398500 0.140144470 C15 C 0.321025150 0.558759760 -0.082112780 C16 C 0.341728830 0.592184180 -0.046730960 C17 C 0.210518050 0.662891200 0.115332920 C18 C 0.318950850 0.592120410 0.068443160 C19 C 0.224212510 0.629469610 0.162013280 C20 C 0.287333070 0.486765580 0.081912320 C21 C 0.218740080 0.698416870 -0.049380430 C22 C 0.319972030 0.425821500 -0.088748470 C23 C 0.269182800 0.629918190 -0.066769080 C24 C 0.282594260 0.597269620 -0.021353730 C25 C 0.232879430 0.663341990 0.000784980 C26 C 0.160738930 0.728659620 0.138785660 C27 C 0.303778080 0.236796860 -0.023846090 C28 C 0.445331780 0.708278160 -0.084146100 C29 C 0.180778270 0.731009090 0.029382340 N1 N 0.272724370 0.302383690 0.139231820 N2 N 0.385401570 0.677726040 0.091232520 N3 N 0.174801190 0.695820720 0.181608070 H1 H 0.261573580 0.558637780 0.218710020 H2 H 0.256522040 0.303011970 0.221281150 H3 H 0.315399180 0.620078660 0.203883780 H4 H 0.368908150 0.677380010 0.173405840 H5 H 0.396835780 0.621640810 -0.202314140 H6 H 0.257260730 0.426385570 0.228650910 H7 H 0.338559970 0.558792910 -0.170834510 H8 H 0.206727510 0.629418280 0.250517260 H9 H 0.337364540 0.423535910 -0.176978970 H10 H 0.285692300 0.631190010 -0.154617520 H11 H 0.158849300 0.695433000 0.263549040 H12 H 0.168866460 0.757399750 -0.001971580 H13 H 0.473946090 0.731184910 -0.132890430 H14 H 0.310707750 0.187502760 -0.063352720 H15 H 0.430278900 0.726970770 0.070753330 H16 H 0.270954850 0.196311240 0.138622980 H17 H 0.132503170 0.752565940 0.198537780 O1 O 0.338165700 0.296116600 -0.192492890 O2 O 0.237798910 0.699366630 -0.149058970 O3 O 0.453661550 0.680835500 -0.241693190 #END data_TH1_02873 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,+z 3 1/4-x,1/4+y,1/4+z 4 1/4+x,1/4-y,1/4+z 5 +x,1/2+y,1/2+z 6 -x,1/2-y,1/2+z 7 1/4-x,3/4+y,3/4+z 8 1/4+x,3/4-y,3/4+z 9 1/2+x,+y,1/2+z 10 1/2-x,-y,1/2+z 11 3/4-x,1/4+y,3/4+z 12 3/4+x,1/4-y,3/4+z 13 1/2+x,1/2+y,+z 14 1/2-x,1/2-y,+z 15 3/4-x,3/4+y,1/4+z 16 3/4+x,3/4-y,1/4+z _cell_length_a 48.0316 _cell_length_b 12.945 _cell_length_c 24.1202 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.361873530 0.473235180 0.775314320 C2 C 0.300176190 0.561755090 0.574168030 C3 C 0.294194400 0.463234260 0.892761690 C4 C 0.350737440 0.428562130 0.673026240 C5 C 0.335354500 0.452503130 0.624924270 C6 C 0.287683070 0.297798030 0.965594030 C7 C 0.319978520 0.545020030 0.818836820 C8 C 0.270383250 0.464921860 0.932152860 C9 C 0.316511010 0.535768990 0.624647690 C10 C 0.313123770 0.380248150 0.891996970 C11 C 0.323937170 0.415631340 0.529884140 C12 C 0.313204130 0.594995830 0.673125460 C13 C 0.375926970 0.576426290 0.788002800 C14 C 0.335631370 0.379464390 0.854471280 C15 C 0.327175680 0.627533480 0.775885440 C16 C 0.328199420 0.571739960 0.720111860 C17 C 0.413502630 0.692078640 0.809461440 C18 C 0.347055720 0.487918660 0.719832830 C19 C 0.403830210 0.591327280 0.798394550 C20 C 0.338838610 0.461211870 0.818501170 C21 C 0.404919640 0.882860750 0.821518890 C22 C 0.298023640 0.545655380 0.855492920 C23 C 0.366564870 0.758579130 0.799126750 C24 C 0.357087070 0.660298470 0.788320180 C25 C 0.394961400 0.776270100 0.809901300 C26 C 0.451440360 0.806511670 0.830956490 C27 C 0.268749710 0.375150010 0.968476000 C28 C 0.305495330 0.494581110 0.526846890 C29 C 0.434726950 0.890759750 0.832006510 N1 N 0.309301130 0.299244670 0.928721520 N2 N 0.338559870 0.394341170 0.577159420 N3 N 0.441435850 0.709722510 0.820084920 H1 H 0.376417750 0.408550950 0.775075540 H2 H 0.322870970 0.239946250 0.928102840 H3 H 0.365226120 0.364136520 0.672806720 H4 H 0.352053130 0.334793920 0.577451670 H5 H 0.298534800 0.658566630 0.671570430 H6 H 0.350123670 0.315050330 0.854218430 H7 H 0.312651750 0.692114620 0.776124940 H8 H 0.418311520 0.526879120 0.798157220 H9 H 0.283092380 0.608374360 0.857124420 H10 H 0.352827220 0.825006240 0.799773110 H11 H 0.454665640 0.649367550 0.819749710 H12 H 0.443270780 0.966328460 0.840742380 H13 H 0.294242230 0.509458530 0.488837210 H14 H 0.251873130 0.371748870 0.998104830 H15 H 0.328165640 0.364926580 0.495167120 H16 H 0.286809320 0.230509880 0.992231400 H17 H 0.473628020 0.810864140 0.838642780 O1 O 0.253650760 0.536553480 0.933451790 O2 O 0.389081740 0.957270890 0.822107040 O3 O 0.283638610 0.634020430 0.573102690 #END data_TH1_02874 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,1/2+y,1/2-z 4 1/2-x,-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,1/2-y,1/2+z 8 1/2+x,+y,1/2-z _cell_length_a 10.3063 _cell_length_b 29.3407 _cell_length_c 24.4382 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.525773490 0.045463500 0.219225260 C2 C 0.173114150 -0.107459340 0.197138380 C3 C 0.253936890 0.156613230 0.204792920 C4 C 0.439032330 -0.031480950 0.256090900 C5 C 0.351821180 -0.068075440 0.249322120 C6 C 0.247575230 0.227109210 0.281211650 C7 C 0.348114400 0.085909580 0.173404690 C8 C 0.157677930 0.193839990 0.197249930 C9 C 0.265512240 -0.069047390 0.204703700 C10 C 0.340287160 0.156709060 0.249412000 C11 C 0.266328570 -0.139604450 0.281088180 C12 C 0.267345580 -0.032929690 0.166824080 C13 C 0.595720750 0.045928450 0.164115800 C14 C 0.431183020 0.121235380 0.256156440 C15 C 0.367224650 0.044482850 0.136406770 C16 C 0.352392770 0.002815290 0.173366150 C17 C 0.777210110 0.047129470 0.102510000 C18 C 0.438566010 0.003371510 0.218352700 C19 C 0.728034460 0.046784650 0.156348830 C20 C 0.434285800 0.086418480 0.218392320 C21 C 0.743275320 0.046961920 0.000362640 C22 C 0.259467400 0.120561990 0.166886460 C23 C 0.557806440 0.045731300 0.066580320 C24 C 0.509636670 0.045396050 0.119098160 C25 C 0.692547350 0.046605340 0.057323900 C26 C 0.960371490 0.048350450 0.041557680 C27 C 0.161887740 0.229070450 0.239256410 C28 C 0.180891210 -0.142624650 0.239132760 C29 C 0.884344600 0.047882950 -0.003645370 N1 N 0.334611660 0.192232130 0.286650050 N2 N 0.349772520 -0.103661590 0.286540210 N3 N 0.909763000 0.047994090 0.093274540 H1 H 0.592232230 0.045875500 0.253943870 H2 H 0.396490720 0.192232130 0.318545190 H3 H 0.505243620 -0.031056470 0.290668340 H4 H 0.411608610 -0.102894560 0.318436870 H5 H 0.199686680 -0.034687030 0.132928720 H6 H 0.497399720 0.121631450 0.290732580 H7 H 0.300858930 0.044073070 0.101743190 H8 H 0.794205550 0.047197940 0.190940150 H9 H 0.191686220 0.121485200 0.132986960 H10 H 0.495219490 0.045348510 0.030934440 H11 H 0.970163130 0.048368430 0.125666900 H12 H 0.927320410 0.048187890 -0.044018950 H13 H 0.116105910 -0.171502050 0.235950480 H14 H 0.094212190 0.257118860 0.236086400 H15 H 0.273526260 -0.165391550 0.312660500 H16 H 0.252145630 0.252959530 0.312796660 H17 H 1.065325950 0.049034380 0.039391640 O1 O 0.081549090 0.194364350 0.158627480 O2 O 0.671048930 0.046529680 -0.039572120 O3 O 0.097078710 -0.108924060 0.158518130 #END data_TH1_02875 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,+z 3 1/4-x,1/4+y,1/4+z 4 1/4+x,1/4-y,1/4+z 5 +x,1/2+y,1/2+z 6 -x,1/2-y,1/2+z 7 1/4-x,3/4+y,3/4+z 8 1/4+x,3/4-y,3/4+z 9 1/2+x,+y,1/2+z 10 1/2-x,-y,1/2+z 11 3/4-x,1/4+y,3/4+z 12 3/4+x,1/4-y,3/4+z 13 1/2+x,1/2+y,+z 14 1/2-x,1/2-y,+z 15 3/4-x,3/4+y,1/4+z 16 3/4+x,3/4-y,1/4+z _cell_length_a 16.9937 _cell_length_b 42.9076 _cell_length_c 20.6096 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.269902420 0.410847480 0.519171610 C2 C 0.205653910 0.390158950 0.246184180 C3 C 0.349851910 0.506202560 0.511787740 C4 C 0.173997400 0.392375250 0.429397910 C5 C 0.160588140 0.387676210 0.362595060 C6 C 0.287230500 0.551617320 0.593565590 C7 C 0.352722640 0.452690580 0.475487450 C8 C 0.380217640 0.538609370 0.506593350 C9 C 0.219118880 0.395016360 0.316755860 C10 C 0.290812210 0.498431440 0.556868690 C11 C 0.074750540 0.370944340 0.276610410 C12 C 0.291401100 0.407142610 0.338495690 C13 C 0.345843710 0.392506040 0.529900780 C14 C 0.262464060 0.467623950 0.561381820 C15 C 0.379047480 0.424606580 0.435431460 C16 C 0.304591180 0.411745530 0.403675810 C17 C 0.432701390 0.355824820 0.581039180 C18 C 0.245318590 0.404275010 0.449202600 C19 C 0.358865530 0.370734590 0.577802720 C20 C 0.293421110 0.445197590 0.520972060 C21 C 0.570379200 0.347471960 0.538979160 C22 C 0.380321820 0.482771150 0.471152790 C23 C 0.477200190 0.385393140 0.487650380 C24 C 0.405173580 0.399969700 0.484419410 C25 C 0.492285700 0.363042740 0.536047200 C26 C 0.518711340 0.318973650 0.633006210 C27 C 0.343868350 0.560636230 0.551311740 C28 C 0.128499910 0.377509920 0.230049730 C29 C 0.578482630 0.324836650 0.591281680 N1 N 0.260938330 0.521540530 0.596791630 N2 N 0.089506870 0.375753180 0.341054960 N3 N 0.447719820 0.333822320 0.628617280 H1 H 0.224147770 0.405081030 0.554274760 H2 H 0.218697410 0.515927840 0.629013570 H3 H 0.128437360 0.386635470 0.464379340 H4 H 0.047708610 0.370519140 0.373938800 H5 H 0.335241800 0.412559450 0.301992130 H6 H 0.216889360 0.461869360 0.596339780 H7 H 0.424730350 0.430366600 0.400380740 H8 H 0.313279600 0.364997680 0.612763210 H9 H 0.425722730 0.489505600 0.436970150 H10 H 0.524285960 0.390430650 0.453752160 H11 H 0.405000660 0.328694000 0.660760420 H12 H 0.633971490 0.312703610 0.596025400 H13 H 0.115056640 0.373446520 0.179458050 H14 H 0.363418470 0.584614850 0.549927550 H15 H 0.017142920 0.361534030 0.265559150 H16 H 0.259549070 0.567645050 0.627148870 H17 H 0.523634920 0.302241910 0.672151360 O1 O 0.431654270 0.545851420 0.467591240 O2 O 0.623096320 0.353451000 0.500212420 O3 O 0.255934010 0.396422740 0.205460590 #END data_TH1_02876 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,+z 3 1/4-x,1/4+y,1/4+z 4 1/4+x,1/4-y,1/4+z 5 +x,1/2+y,1/2+z 6 -x,1/2-y,1/2+z 7 1/4-x,3/4+y,3/4+z 8 1/4+x,3/4-y,3/4+z 9 1/2+x,+y,1/2+z 10 1/2-x,-y,1/2+z 11 3/4-x,1/4+y,3/4+z 12 3/4+x,1/4-y,3/4+z 13 1/2+x,1/2+y,+z 14 1/2-x,1/2-y,+z 15 3/4-x,3/4+y,1/4+z 16 3/4+x,3/4-y,1/4+z _cell_length_a 49.5379 _cell_length_b 10.607 _cell_length_c 26.5464 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.414524420 0.545657810 0.635579590 C2 C 0.410741080 1.047068240 0.722407920 C3 C 0.341235290 0.390650230 0.697759560 C4 C 0.416887420 0.787696870 0.623493950 C5 C 0.415847770 0.908008100 0.645999330 C6 C 0.303028410 0.272211890 0.636904560 C7 C 0.383928700 0.498802030 0.705757130 C8 C 0.316433630 0.339353050 0.721752230 C9 C 0.411871020 0.920689760 0.698252460 C10 C 0.345485500 0.380028560 0.645508230 C11 C 0.417802860 1.133599430 0.637699290 C12 C 0.408934220 0.811466530 0.727840660 C13 C 0.436618550 0.481232620 0.666386030 C14 C 0.369081030 0.429001270 0.623159240 C15 C 0.407149570 0.566531270 0.732243890 C16 C 0.409942320 0.693966490 0.705940130 C17 C 0.477207310 0.363049430 0.681090790 C18 C 0.413948980 0.682550600 0.653422710 C19 C 0.458574970 0.417467220 0.647334830 C20 C 0.387949260 0.487499760 0.653239750 C21 C 0.492980220 0.316623990 0.769441270 C22 C 0.360887530 0.450942950 0.727504950 C23 C 0.450831720 0.439368360 0.751800470 C24 C 0.432624920 0.492534860 0.718911070 C25 C 0.473467320 0.373617750 0.733479330 C26 C 0.517916140 0.244490980 0.694952280 C27 C 0.297706290 0.279272680 0.686870360 C28 C 0.414038810 1.152364310 0.687675550 C29 C 0.515508190 0.251190460 0.745704660 N1 N 0.326109200 0.320648600 0.616332370 N2 N 0.418724990 1.015665800 0.616976230 N3 N 0.499500480 0.298277380 0.663170780 H1 H 0.417614670 0.536908280 0.595057950 H2 H 0.329192130 0.313152260 0.578953010 H3 H 0.419964350 0.778939520 0.583132570 H4 H 0.421567030 1.006370190 0.579594910 H5 H 0.405897860 0.824419030 0.767947350 H6 H 0.372167730 0.420308180 0.582798200 H7 H 0.404061810 0.575268520 0.772703640 H8 H 0.461646190 0.408762110 0.606970130 H9 H 0.357015540 0.457589560 0.767607040 H10 H 0.448526660 0.445820970 0.792325600 H11 H 0.502136530 0.290830380 0.625670950 H12 H 0.530416890 0.207642460 0.769852930 H13 H 0.413403070 1.246863160 0.702934070 H14 H 0.279258510 0.240043230 0.702007040 H15 H 0.420294160 1.210637280 0.611321200 H16 H 0.289361220 0.227947970 0.610415780 H17 H 0.534509350 0.196302910 0.676638530 O1 O 0.312353780 0.347703900 0.767238340 O2 O 0.490070190 0.324770550 0.815245120 O3 O 0.407281910 1.060096660 0.767897630 #END data_TH1_02877 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,+z 3 1/4-x,1/4+y,1/4+z 4 1/4+x,1/4-y,1/4+z 5 +x,1/2+y,1/2+z 6 -x,1/2-y,1/2+z 7 1/4-x,3/4+y,3/4+z 8 1/4+x,3/4-y,3/4+z 9 1/2+x,+y,1/2+z 10 1/2-x,-y,1/2+z 11 3/4-x,1/4+y,3/4+z 12 3/4+x,1/4-y,3/4+z 13 1/2+x,1/2+y,+z 14 1/2-x,1/2-y,+z 15 3/4-x,3/4+y,1/4+z 16 3/4+x,3/4-y,1/4+z _cell_length_a 37.8761 _cell_length_b 39.3572 _cell_length_c 10.2953 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.600806490 0.380483690 0.539405620 C2 C 0.498290940 0.281108970 0.714787410 C3 C 0.550233120 0.413825830 0.186271120 C4 C 0.560838140 0.357067200 0.722841420 C5 C 0.535943240 0.332464150 0.761861910 C6 C 0.539939970 0.482587880 0.133576520 C7 C 0.572071740 0.370041900 0.329696250 C8 C 0.532615960 0.423487440 0.062590050 C9 C 0.524530000 0.307188330 0.674737200 C10 C 0.561545430 0.438687920 0.275292300 C11 C 0.498151350 0.309302130 0.927375000 C12 C 0.538314310 0.306780220 0.547816190 C13 C 0.631086080 0.358308350 0.490196230 C14 C 0.578227680 0.429236050 0.392272190 C15 C 0.580139880 0.334036220 0.376501520 C16 C 0.562612480 0.330773220 0.509560690 C17 C 0.690861840 0.338671000 0.469984940 C18 C 0.573854070 0.356016760 0.598016450 C19 C 0.666086980 0.361282600 0.524550380 C20 C 0.583306610 0.395263400 0.418254350 C21 C 0.705933770 0.289432750 0.323558490 C22 C 0.555795690 0.379314360 0.215567840 C23 C 0.644094040 0.311017880 0.348525810 C24 C 0.619877000 0.333065810 0.401679570 C25 C 0.680048240 0.313420380 0.381727030 C26 C 0.750907520 0.319425640 0.451180580 C27 C 0.528439360 0.459974020 0.043888480 C28 C 0.486081580 0.284334830 0.848470360 C29 C 0.742265350 0.294597690 0.365810260 N1 N 0.556033920 0.472630570 0.246196160 N2 N 0.522325200 0.332806470 0.886692610 N3 N 0.726262660 0.340976520 0.502466010 H1 H 0.609468550 0.399955180 0.607692760 H2 H 0.564149950 0.490377430 0.310032170 H3 H 0.569472490 0.376467310 0.790828510 H4 H 0.530527410 0.350916170 0.948868680 H5 H 0.528991330 0.286997310 0.483083340 H6 H 0.586860070 0.448622290 0.460320480 H7 H 0.571488660 0.314595760 0.308314900 H8 H 0.674706660 0.380681970 0.592565730 H9 H 0.546783030 0.360796450 0.145031140 H10 H 0.636618290 0.291309390 0.280310780 H11 H 0.733941400 0.359063530 0.565635600 H12 H 0.762375560 0.277948450 0.326933320 H13 H 0.466947390 0.266114230 0.883529300 H14 H 0.515798930 0.468650730 -0.044277510 H15 H 0.489392520 0.312099600 1.026957290 H16 H 0.537069890 0.509784380 0.121381460 H17 H 0.777749420 0.323647680 0.483695650 O1 O 0.522554850 0.402190360 -0.016256770 O2 O 0.697030550 0.267252750 0.246402770 O3 O 0.488000440 0.258872920 0.640247110 #END data_TH1_02878 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,1/2+z 3 1/2-x,+y,1/2+z 4 1/2+x,-y,+z _cell_length_a 33.886 _cell_length_b 10.5252 _cell_length_c 13.016 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.376222750 0.247444500 0.823364250 C2 C 0.231193950 -0.003400670 0.945118050 C3 C 0.457511850 0.070159690 1.034324540 C4 C 0.313610190 0.121048460 0.772618370 C5 C 0.278583870 0.061014980 0.805224510 C6 C 0.527705790 -0.039335110 0.966279580 C7 C 0.396966700 0.181520900 0.995831860 C8 C 0.484149120 0.010722190 1.111349970 C9 C 0.268058710 0.059601390 0.909824910 C10 C 0.467301500 0.071528090 0.929241140 C11 C 0.219832670 -0.056568120 0.763956660 C12 C 0.293006830 0.119019430 0.981670990 C13 C 0.371205490 0.380816300 0.867781200 C14 C 0.441823210 0.128174370 0.856874070 C15 C 0.357440950 0.246156040 1.017150300 C16 C 0.327204720 0.177653500 0.949988040 C17 C 0.370020670 0.608940080 0.867677150 C18 C 0.337428580 0.178393940 0.844712470 C19 C 0.375728510 0.493299910 0.815046730 C20 C 0.407150840 0.182254250 0.890530730 C21 C 0.353756840 0.730998840 1.028828580 C22 C 0.421870700 0.126194960 1.066354110 C23 C 0.355439240 0.493147290 1.024311240 C24 C 0.361000480 0.380191150 0.973070140 C25 C 0.359851100 0.609646360 0.972519620 C26 C 0.369010020 0.837396910 0.865846200 C27 C 0.520059150 -0.043878720 1.068350810 C28 C 0.208003920 -0.061351550 0.863279600 C29 C 0.359207550 0.844734850 0.966552720 N1 N 0.502395630 0.016304800 0.897950720 N2 N 0.253978740 0.002436930 0.734700810 N3 N 0.374346080 0.723735200 0.816912390 H1 H 0.384096830 0.247979310 0.742130450 H2 H 0.509341650 0.017394110 0.822723320 H3 H 0.321465020 0.121599770 0.691711280 H4 H 0.261568740 0.003557610 0.659896610 H5 H 0.284075780 0.116257650 1.061610750 H6 H 0.449654130 0.128729240 0.775951220 H7 H 0.349580210 0.245612790 1.098262170 H8 H 0.383574430 0.493799410 0.734133580 H9 H 0.415189920 0.123577800 1.147772750 H10 H 0.347599180 0.496918660 1.104996210 H11 H 0.381624270 0.723005790 0.741895240 H12 H 0.355193620 0.936119920 1.003085470 H13 H 0.180828450 -0.108769210 0.883992120 H14 H 0.540675300 -0.088595310 1.120470030 H15 H 0.202995960 -0.099047910 0.702116650 H16 H 0.554220920 -0.079371210 0.932929120 H17 H 0.373182880 0.920833280 0.818356410 O1 O 0.476134580 0.008532450 1.203302220 O2 O 0.344892020 0.733611340 1.120242950 O3 O 0.221509580 -0.005694440 1.035972850 #END data_TH1_02879 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,-z _cell_length_a 18.2077 _cell_length_b 13.7452 _cell_length_c 12.0566 _cell_angle_alpha 90.0 _cell_angle_beta 99.2947 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.415542750 0.723481030 0.873306370 C2 C 0.119251330 0.629979150 0.959222980 C3 C 0.359424350 0.909318560 0.583690880 C4 C 0.321720660 0.713489180 1.013094080 C5 C 0.249101810 0.689973110 1.030663230 C6 C 0.424537890 1.091987410 0.573726860 C7 C 0.347368680 0.760388750 0.685552110 C8 C 0.337462090 0.969495530 0.481206560 C9 C 0.195999620 0.655023080 0.941702570 C10 C 0.411890440 0.943283740 0.674041540 C11 C 0.158937260 0.678786250 1.155528700 C12 C 0.216349240 0.643819130 0.834683730 C13 C 0.439890080 0.629099950 0.823031950 C14 C 0.432311890 0.885595830 0.770810260 C15 C 0.318425180 0.659026340 0.707472830 C16 C 0.287198180 0.666737910 0.817379600 C17 C 0.519507470 0.493303330 0.802164180 C18 C 0.339994870 0.701760350 0.907440320 C19 C 0.505427650 0.579871520 0.857859370 C20 C 0.400129170 0.795360660 0.775687820 C21 C 0.481690650 0.366387750 0.652946430 C22 C 0.327506760 0.816791630 0.591168960 C23 C 0.400984100 0.509529790 0.678667270 C24 C 0.387149770 0.594035500 0.732923440 C25 C 0.467453290 0.457595040 0.712316780 C26 C 0.600111830 0.357902340 0.782734100 C27 C 0.374485710 1.063679190 0.483968620 C28 C 0.105275110 0.644868490 1.073674110 C29 C 0.552434760 0.319638670 0.695818310 N1 N 0.443204040 1.034371500 0.666441150 N2 N 0.228908930 0.700945520 1.135881640 N3 N 0.584874730 0.442043840 0.835085650 H1 H 0.456252850 0.750504420 0.942822100 H2 H 0.480734050 1.058528770 0.731188120 H3 H 0.362287290 0.740411540 1.082312960 H4 H 0.266992840 0.725969840 1.199412100 H5 H 0.174193770 0.616765440 0.767964200 H6 H 0.472859660 0.912483280 0.840073890 H7 H 0.277774590 0.632051230 0.638060470 H8 H 0.545968510 0.606812130 0.927100360 H9 H 0.287299170 0.792747080 0.520195100 H10 H 0.362053420 0.480132150 0.609221750 H11 H 0.622043020 0.467728010 0.899393520 H12 H 0.566091720 0.252939800 0.656129240 H13 H 0.050433330 0.627993170 1.091866850 H14 H 0.360882800 1.110930510 0.411845030 H15 H 0.149596300 0.690297620 1.241030270 H16 H 0.452602290 1.161671850 0.577302520 H17 H 0.652908820 0.324213630 0.815730910 O1 O 0.291807560 0.941185710 0.401558190 O2 O 0.437013880 0.334083110 0.574407360 O3 O 0.072152560 0.599434430 0.882731300 #END data_TH1_02880 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,+y,1/2-z 4 1/2-x,1/2-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,-y,1/2+z 8 1/2+x,1/2+y,1/2-z _cell_length_a 11.2831 _cell_length_b 22.5594 _cell_length_c 32.4395 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.800299110 0.726538250 0.613813090 C2 C 0.343749090 0.709110010 0.695042310 C3 C 0.935156240 0.884633620 0.672088690 C4 C 0.647917740 0.663710670 0.654507400 C5 C 0.536269290 0.661215060 0.673954880 C6 C 1.159964000 0.887479370 0.707668740 C7 C 0.783337200 0.830259940 0.635678320 C8 C 0.975927200 0.940658030 0.691639640 C9 C 0.461679960 0.711214350 0.674630940 C10 C 1.007907220 0.833961240 0.671423860 C11 C 0.390537090 0.605660250 0.711824420 C12 C 0.500047790 0.763884450 0.655601600 C13 C 0.767164230 0.747875330 0.570631220 C14 C 0.968344210 0.781072770 0.652793240 C15 C 0.664110290 0.819577100 0.614636150 C16 C 0.608989770 0.766402400 0.636607800 C17 C 0.764019280 0.747857580 0.496612520 C18 C 0.683032390 0.715870120 0.636147590 C19 C 0.802641210 0.722572370 0.534023860 C20 C 0.857280320 0.779691570 0.635220220 C21 C 0.649028390 0.825245550 0.457345360 C22 C 0.822101020 0.881842200 0.653874360 C23 C 0.655554770 0.823042320 0.534510740 C24 C 0.693168360 0.798425740 0.571054110 C25 C 0.690315980 0.798193340 0.496602460 C26 C 0.762107080 0.747015560 0.422482180 C27 C 1.094481180 0.937739240 0.709363200 C28 C 0.314602410 0.652091960 0.713577190 C29 C 0.691219630 0.795367030 0.420311730 N1 N 1.119120070 0.836842080 0.689374820 N2 N 0.498284070 0.609448080 0.692715910 N3 N 0.798094460 0.723503720 0.459259290 H1 H 0.857390960 0.687537470 0.613469790 H2 H 1.171028110 0.800531850 0.688863090 H3 H 0.704814520 0.624873820 0.654159470 H4 H 0.551801530 0.573727350 0.692197010 H5 H 0.440572910 0.801590440 0.656661070 H6 H 1.025181310 0.742214020 0.652444040 H7 H 0.607108370 0.858520170 0.614981940 H8 H 0.859515820 0.683727070 0.533692690 H9 H 0.768249910 0.921608110 0.654897420 H10 H 0.598797320 0.861782110 0.533455690 H11 H 0.850835240 0.687487580 0.459339180 H12 H 0.664271520 0.812923580 0.390736720 H13 H 0.229963940 0.647701050 0.728927320 H14 H 1.129282150 0.977095530 0.724059800 H15 H 0.370424440 0.562966490 0.725407150 H16 H 1.248194790 0.884468960 0.720660760 H17 H 0.794324740 0.724230050 0.395310640 O1 O 0.913802680 0.985306430 0.692545060 O2 O 0.584772110 0.869141820 0.456688780 O3 O 0.277451440 0.752229820 0.695973700 #END data_TH1_02881 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,1/2+y,1/2-z 4 1/2-x,-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,1/2-y,1/2+z 8 1/2+x,+y,1/2-z _cell_length_a 16.9519 _cell_length_b 17.3752 _cell_length_c 18.2515 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.439404920 0.742928250 0.228108810 C2 C 0.377002970 0.475523150 0.046989470 C3 C 0.585856640 0.639039160 0.394180070 C4 C 0.437969260 0.679516760 0.099695170 C5 C 0.422114000 0.613319040 0.057506250 C6 C 0.731089900 0.702322070 0.432918230 C7 C 0.467884700 0.643874160 0.320110830 C8 C 0.633238630 0.600177570 0.451908730 C9 C 0.393936920 0.545683230 0.090916300 C10 C 0.613290630 0.706311030 0.359591980 C11 C 0.419245920 0.550591590 -0.059920250 C12 C 0.381758580 0.544950360 0.167180980 C13 C 0.360920400 0.755071790 0.267581990 C14 C 0.567861070 0.742689580 0.304926180 C15 C 0.387371040 0.618638520 0.291191000 C16 C 0.397204340 0.609503960 0.208444780 C17 C 0.247380890 0.824499870 0.310265790 C18 C 0.425475700 0.677054940 0.174209320 C19 C 0.319255840 0.822988140 0.271412440 C20 C 0.496118130 0.711403790 0.285811110 C21 C 0.142811360 0.758579210 0.385781620 C22 C 0.512303210 0.608448190 0.373456300 C23 C 0.262448210 0.689146870 0.339764190 C24 C 0.332611790 0.687564790 0.301870210 C25 C 0.218529800 0.757682390 0.344656330 C26 C 0.134154710 0.895140460 0.352458670 C27 C 0.708157630 0.637555250 0.468298890 C28 C 0.392080400 0.483761870 -0.031235360 C29 C 0.103127370 0.832984410 0.386740610 N1 N 0.685699020 0.736279610 0.380100270 N2 N 0.434059770 0.613862320 -0.017554160 N3 N 0.204036450 0.891864310 0.315179830 H1 H 0.461220780 0.795028770 0.201665270 H2 H 0.705213290 0.784419840 0.355280110 H3 H 0.459702410 0.731423940 0.073377670 H4 H 0.454228620 0.662318490 -0.041344350 H5 H 0.360034660 0.491994570 0.191240910 H6 H 0.589567640 0.794586510 0.278571360 H7 H 0.365594230 0.566614650 0.317595010 H8 H 0.341005260 0.874875220 0.245070620 H9 H 0.492849390 0.556607110 0.401122070 H10 H 0.238641640 0.638709410 0.366839090 H11 H 0.224792100 0.939605960 0.290531260 H12 H 0.047710160 0.837418590 0.415799710 H13 H 0.380929070 0.434699880 -0.066204050 H14 H 0.745401600 0.612054740 0.509839220 H15 H 0.430781450 0.557799200 -0.117888010 H16 H 0.786527960 0.730900070 0.444350890 H17 H 0.105532350 0.950876940 0.352571640 O1 O 0.610353210 0.541470490 0.482695530 O2 O 0.116676010 0.700937430 0.416157750 O3 O 0.352431400 0.415989940 0.075101150 #END data_TH1_02882 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 +x,-y,1/2+z 3 1/2+x,1/2+y,+z 4 1/2+x,1/2-y,1/2+z _cell_length_a 13.0617 _cell_length_b 22.6732 _cell_length_c 10.3802 _cell_angle_alpha 90.0 _cell_angle_beta 70.2465 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.390039250 0.697495700 0.283566890 C2 C 0.682666740 0.793804050 0.543565300 C3 C 0.223148050 0.567617140 0.585117480 C4 C 0.469690850 0.788585960 0.367026780 C5 C 0.541806420 0.810313440 0.430723770 C6 C -0.003270940 0.561576380 0.687718930 C7 C 0.386470070 0.614044110 0.435346640 C8 C 0.171069090 0.521703850 0.688879000 C9 C 0.606321160 0.771405510 0.476264730 C10 C 0.160119580 0.607316770 0.539158310 C11 C 0.619381410 0.892758470 0.510900600 C12 C 0.597915930 0.710366760 0.457385500 C13 C 0.465824000 0.660244110 0.167773250 C14 C 0.210370470 0.650674520 0.440712900 C15 C 0.508380260 0.624651020 0.366835330 C16 C 0.527572540 0.689081270 0.395243590 C17 C 0.548758660 0.625186750 -0.062456370 C18 C 0.463250080 0.728632440 0.349973490 C19 C 0.474419160 0.662816110 0.031966940 C20 C 0.322226430 0.653638520 0.390058870 C21 C 0.691969010 0.545666090 -0.117453900 C22 C 0.337283750 0.571753240 0.531432000 C23 C 0.602665060 0.583963100 0.120636150 C24 C 0.530148910 0.620654200 0.212939560 C25 C 0.613296280 0.585560950 -0.018822650 C26 C 0.630736220 0.590722500 -0.293749680 C27 C 0.052539200 0.522088000 0.736216180 C28 C 0.683647600 0.857769720 0.557001790 C29 C 0.695148960 0.551634730 -0.258556720 N1 N 0.047815330 0.603139940 0.592180910 N2 N 0.550234800 0.870358280 0.449472470 N3 N 0.559389850 0.626656470 -0.199760090 H1 H 0.340427640 0.728031840 0.248666940 H2 H 0.002875930 0.631590810 0.559148390 H3 H 0.420256810 0.818986800 0.332252530 H4 H 0.503991350 0.898117150 0.416814530 H5 H 0.648668660 0.681580550 0.493589200 H6 H 0.160986450 0.681100320 0.405919980 H7 H 0.557910650 0.594160990 0.401692690 H8 H 0.424984980 0.693234730 -0.002760810 H9 H 0.383492070 0.540543430 0.568909320 H10 H 0.653499160 0.552968700 0.150959970 H11 H 0.513129180 0.655043740 -0.230754750 H12 H 0.750780180 0.523799880 -0.335312740 H13 H 0.737514160 0.876830470 0.605181050 H14 H 0.009759520 0.489734840 0.811817000 H15 H 0.619005430 0.940357690 0.519961830 H16 H -0.091316910 0.562538770 0.721661000 H17 H 0.631964360 0.595781780 -0.398025720 O1 O 0.224604130 0.486696800 0.730277730 O2 O 0.748937980 0.510798540 -0.081419250 O3 O 0.739575140 0.760594970 0.584015570 #END data_TH1_02883 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 9.6002 _cell_length_b 14.6976 _cell_length_c 28.8994 _cell_angle_alpha 90.0 _cell_angle_beta 139.0922 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.731219010 0.244478470 0.419066740 C2 C 0.311213190 0.556326590 0.395902550 C3 C 0.454326710 0.252291180 0.213030210 C4 C 0.757514480 0.396317140 0.470784910 C5 C 0.649646120 0.471106830 0.463276420 C6 C 0.706443630 0.246100920 0.197042050 C7 C 0.427660050 0.252614750 0.289712270 C8 C 0.348085830 0.255239610 0.140409070 C9 C 0.426705420 0.477781060 0.404386330 C10 C 0.677160040 0.246494990 0.272662380 C11 C 0.661573920 0.612583040 0.507999010 C12 C 0.312473090 0.408675910 0.352938380 C13 C 0.617924040 0.164245550 0.413466830 C14 C 0.776209490 0.243728290 0.341281160 C15 C 0.319061290 0.255210370 0.309717560 C16 C 0.417485520 0.335633640 0.360177600 C17 C 0.586046530 0.023088920 0.446730450 C18 C 0.641417480 0.329755240 0.419575550 C19 C 0.714304370 0.091943710 0.459545870 C20 C 0.651585820 0.246786630 0.349149300 C21 C 0.225972970 -0.044173150 0.373718750 C22 C 0.331261820 0.255304070 0.222779320 C23 C 0.269050560 0.102767230 0.341643350 C24 C 0.393977690 0.170030110 0.354065520 C25 C 0.362861540 0.028027750 0.387774960 C26 C 0.557809040 -0.118371840 0.481010140 C27 C 0.493141890 0.251656810 0.137527390 C28 C 0.447663310 0.623120790 0.452707500 C29 C 0.342492640 -0.117749320 0.425349240 N1 N 0.797850780 0.243544220 0.262901980 N2 N 0.761640190 0.539228380 0.513812090 N3 N 0.677918440 -0.050548320 0.492033040 H1 H 0.903994690 0.239982060 0.464903890 H2 H 0.957268000 0.239395850 0.305645130 H3 H 0.929610890 0.391813290 0.516432790 H4 H 0.921151890 0.534316360 0.555904140 H5 H 0.141022550 0.415818750 0.308233250 H6 H 0.948301870 0.239249850 0.386953910 H7 H 0.146548400 0.259704100 0.263946980 H8 H 0.886406740 0.087482530 0.505195590 H9 H 0.160136590 0.259756620 0.175803980 H10 H 0.096841670 0.104567300 0.296740100 H11 H 0.837644520 -0.053944020 0.534184140 H12 H 0.251909350 -0.172428420 0.418067560 H13 H 0.373192600 0.681933660 0.449616010 H14 H 0.425633340 0.253563900 0.086169390 H15 H 0.765507390 0.661469480 0.550691240 H16 H 0.816692380 0.243372040 0.195950460 H17 H 0.647125940 -0.172438780 0.519902990 O1 O 0.154034490 0.260314510 0.087751180 O2 O 0.031110810 -0.041116530 0.322597090 O3 O 0.116920100 0.563395790 0.344929770 #END data_TH1_02884 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 3/4-y,1/4+x,1/4+z 3 -x,1/2-y,+z 4 1/4+y,1/4-x,1/4+z 5 1/2+x,1/2+y,1/2+z 6 1/4-y,3/4+x,3/4+z 7 1/2-x,-y,1/2+z 8 3/4+y,3/4-x,3/4+z 9 -x,-y,-z 10 1/4+y,3/4-x,3/4-z 11 +x,1/2+y,-z 12 3/4-y,3/4+x,3/4-z 13 1/2-x,1/2-y,1/2-z 14 3/4+y,1/4-x,1/4-z 15 1/2+x,+y,1/2-z 16 1/4-y,1/4+x,1/4-z _cell_length_a 30.0333 _cell_length_b 30.0333 _cell_length_c 19.3547 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.142716310 0.462287350 0.015710390 C2 C 0.152263650 0.502307910 0.308472140 C3 C 0.005711570 0.420132740 0.001506970 C4 C 0.163436590 0.517377820 0.113508770 C5 C 0.165225270 0.525874370 0.185102850 C6 C -0.051704720 0.455654920 -0.097319000 C7 C 0.078881810 0.417432160 0.053130140 C8 C -0.041097010 0.404042160 -0.000421710 C9 C 0.150535120 0.493725050 0.232852550 C10 C 0.020962910 0.452568610 -0.045343620 C11 C 0.183625420 0.575264960 0.278645730 C12 C 0.133986910 0.452876020 0.208171650 C13 C 0.168532990 0.418602760 0.010240450 C14 C 0.065422150 0.467578300 -0.043051170 C15 C 0.115353070 0.402311640 0.102894600 C16 C 0.132214660 0.444526180 0.138314160 C17 C 0.223298120 0.367538260 -0.033275380 C18 C 0.147076270 0.477095960 0.090913720 C19 C 0.202892070 0.409807520 -0.034850810 C20 C 0.093772520 0.450018310 0.005779330 C21 C 0.230094750 0.290083170 0.015764020 C22 C 0.035478150 0.402820780 0.050814190 C23 C 0.173641040 0.344763980 0.059062210 C24 C 0.153683810 0.385999640 0.057595560 C25 C 0.208831380 0.334775900 0.013626980 C26 C 0.278378790 0.316934830 -0.077641430 C27 C -0.068480360 0.424571160 -0.053809890 C28 C 0.170045120 0.545807250 0.327263070 C29 C 0.266080540 0.283973140 -0.033859450 N1 N -0.008408240 0.469544800 -0.093807450 N2 N 0.181483800 0.566047320 0.209544090 N3 N 0.257933440 0.357611840 -0.077931180 H1 H 0.154184970 0.487429800 -0.020836820 H2 H 0.002576000 0.492750460 -0.127280670 H3 H 0.174855530 0.542412960 0.077087310 H4 H 0.191974690 0.589003820 0.175285390 H5 H 0.122934370 0.428827380 0.246252030 H6 H 0.076860530 0.492621660 -0.079444440 H7 H 0.103898460 0.377208760 0.139386630 H8 H 0.214305720 0.434857730 -0.071251320 H9 H 0.022709970 0.377893680 0.086142950 H10 H 0.163280320 0.318827120 0.094537890 H11 H 0.268230650 0.381104160 -0.111448810 H12 H 0.282908690 0.252141850 -0.034892790 H13 H 0.172160850 0.554085900 0.381548130 H14 H -0.102889110 0.414276790 -0.057891630 H15 H 0.196929040 0.607729350 0.291614270 H16 H -0.071534140 0.471272990 -0.137293640 H17 H 0.305030220 0.313013800 -0.114853570 O1 O -0.055033170 0.375793580 0.039990240 O2 O 0.217951920 0.261067700 0.056260740 O3 O 0.139601410 0.474710460 0.350925290 #END data_TH1_02885 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 +x,-y,1/2+z 3 1/2+x,1/2+y,+z 4 1/2+x,1/2-y,1/2+z _cell_length_a 20.8063 _cell_length_b 9.3858 _cell_length_c 18.9923 _cell_angle_alpha 90.0 _cell_angle_beta 60.7387 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.188117520 0.379084640 0.350063800 C2 C 0.187682400 0.609896170 0.067042320 C3 C 0.373433510 0.093043800 0.235334120 C4 C 0.186502480 0.598858260 0.268482360 C5 C 0.186447530 0.650885600 0.198865530 C6 C 0.486805330 0.096945130 0.273610040 C7 C 0.257533260 0.187137220 0.255659650 C8 C 0.435615410 -0.008620830 0.193418400 C9 C 0.187732430 0.556277700 0.140691490 C10 C 0.371429740 0.189451690 0.293138690 C11 C 0.185066340 0.849766910 0.119777960 C12 C 0.189084060 0.408673840 0.152910700 C13 C 0.121959300 0.278492490 0.384693820 C14 C 0.312185890 0.285371960 0.332523290 C15 C 0.190516380 0.201976180 0.243444900 C16 C 0.189142860 0.357703080 0.220818500 C17 C 0.008130270 0.176156740 0.485575390 C18 C 0.187838980 0.453864850 0.278774070 C19 C 0.065354290 0.276340200 0.463266990 C20 C 0.256192920 0.283397760 0.313592960 C21 C -0.051313780 -0.026413060 0.451331960 C22 C 0.315398820 0.093590340 0.217282870 C23 C 0.067325920 0.084530560 0.348678900 C24 C 0.123225310 0.182231270 0.326798160 C25 C 0.008727070 0.079708550 0.428511820 C26 C -0.105872600 0.075240350 0.587555870 C27 C 0.492093660 0.001591510 0.217489270 C28 C 0.186258720 0.764642130 0.061564970 C29 C -0.108621510 -0.020394660 0.535687370 N1 N 0.428622320 0.188667570 0.310774790 N2 N 0.185136650 0.796087360 0.186666930 N3 N -0.049605110 0.171151120 0.564096550 H1 H 0.187115360 0.453328240 0.394756040 H2 H 0.427075070 0.257740340 0.352156220 H3 H 0.185506830 0.672773510 0.313012900 H4 H 0.184222870 0.863587590 0.228368050 H5 H 0.190061120 0.338656480 0.107005780 H6 H 0.311164410 0.359343470 0.377044110 H7 H 0.191523040 0.127845660 0.198816820 H8 H 0.064375250 0.350300980 0.507770300 H9 H 0.318572110 0.018061920 0.172510600 H10 H 0.066177600 0.008850900 0.306192860 H11 H -0.049919910 0.240261800 0.604828150 H12 H -0.153882950 -0.094937330 0.556089910 H13 H 0.186170940 0.810356450 0.009337950 H14 H 0.538832450 -0.069567530 0.189153530 H15 H 0.183989920 0.964925820 0.116761860 H16 H 0.528208580 0.106090480 0.292262630 H17 H -0.147930380 0.081311170 0.650425640 O1 O 0.438378710 -0.093469770 0.142827190 O2 O -0.051777750 -0.111426520 0.402469460 O3 O 0.188814350 0.529135300 0.015612110 #END data_TH1_02886 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 +z,+x,+y 3 +y,+z,+x 4 -x,-y,-z 5 -z,-x,-y 6 -y,-z,-x _cell_length_a 20.5576 _cell_length_b 20.5576 _cell_length_c 20.5576 _cell_angle_alpha 49.1219 _cell_angle_beta 49.1219 _cell_angle_gamma 49.1219 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.302242910 0.954556180 0.991792990 C2 C 0.584405720 0.817852010 1.098663660 C3 C 0.398705010 0.716278490 0.955567760 C4 C 0.343444650 0.924195150 1.106927290 C5 C 0.414089640 0.890283650 1.130606970 C6 C 0.277997090 0.636528540 1.041301610 C7 C 0.423585090 0.833998400 0.927076490 C8 C 0.436749490 0.634242240 0.939985910 C9 C 0.509292660 0.853806630 1.074399230 C10 C 0.303932050 0.753286580 1.012239070 C11 C 0.457713740 0.859972980 1.234455020 C12 C 0.533159760 0.851589910 0.994039200 C13 C 0.329851910 1.026071430 0.891293770 C14 C 0.268606210 0.831109880 1.026518760 C15 C 0.477694840 0.887476480 0.886738960 C16 C 0.464304860 0.884653210 0.970821580 C17 C 0.308221270 1.174388370 0.760922970 C18 C 0.368962760 0.921110540 1.027865140 C19 C 0.271521250 1.117212880 0.855771020 C20 C 0.328267080 0.870481210 0.984147440 C21 C 0.442501790 1.198640420 0.603162070 C22 C 0.457939800 0.758040920 0.913214960 C23 C 0.460871140 1.045580860 0.741617840 C24 C 0.425172330 0.989673990 0.834172390 C25 C 0.403013040 1.139009420 0.703284290 C26 C 0.284987410 1.323507820 0.631302600 C27 C 0.368322250 0.597559540 0.987682150 C28 C 0.550480780 0.824035490 1.183462600 C29 C 0.375410110 1.293852840 0.572130010 N1 N 0.245808710 0.712037250 1.053828880 N2 N 0.390815350 0.892354080 1.209659050 N3 N 0.251448480 1.266356230 0.723002130 H1 H 0.228694230 0.982671650 1.035833770 H2 H 0.178019950 0.738633170 1.094349880 H3 H 0.270176240 0.952203360 1.150777500 H4 H 0.322651160 0.918479570 1.249778710 H5 H 0.607064320 0.823072470 0.952243660 H6 H 0.195351200 0.859138620 1.070381190 H7 H 0.551132360 0.859396450 0.842769250 H8 H 0.198262980 1.145194410 0.899656330 H9 H 0.530529020 0.727902350 0.869996910 H10 H 0.533513000 1.020450310 0.695413910 H11 H 0.183643490 1.291524800 0.764371910 H12 H 0.399828670 1.340762030 0.499936190 H13 H 0.601717020 0.798973030 1.204918020 H14 H 0.391658030 0.537828330 0.979139340 H15 H 0.431190820 0.865146630 1.297628920 H16 H 0.226166640 0.610249750 1.077267470 H17 H 0.234137370 1.393972520 0.609522800 O1 O 0.519170790 0.600937490 0.890842030 O2 O 0.524950240 1.169084200 0.551761270 O3 O 0.667802720 0.785752390 1.050573490 #END data_TH1_02887 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,+z 3 1/4-x,1/4+y,1/4+z 4 1/4+x,1/4-y,1/4+z 5 +x,1/2+y,1/2+z 6 -x,1/2-y,1/2+z 7 1/4-x,3/4+y,3/4+z 8 1/4+x,3/4-y,3/4+z 9 1/2+x,+y,1/2+z 10 1/2-x,-y,1/2+z 11 3/4-x,1/4+y,3/4+z 12 3/4+x,1/4-y,3/4+z 13 1/2+x,1/2+y,+z 14 1/2-x,1/2-y,+z 15 3/4-x,3/4+y,1/4+z 16 3/4+x,3/4-y,1/4+z _cell_length_a 21.7242 _cell_length_b 16.4135 _cell_length_c 36.9301 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.524146360 0.704489600 0.251573010 C2 C 0.717547740 0.893708140 0.319732380 C3 C 0.423577550 0.628086190 0.346397890 C4 C 0.586082240 0.838998070 0.255691290 C5 C 0.633457570 0.883065840 0.272938920 C6 C 0.296539050 0.648941120 0.351580500 C7 C 0.517538930 0.643830200 0.312139390 C8 C 0.391895610 0.600294460 0.379885690 C9 C 0.667480640 0.847831540 0.301342500 C10 C 0.390500880 0.664175450 0.317820230 C11 C 0.692885750 1.006077660 0.278375020 C12 C 0.653577720 0.767837140 0.312346620 C13 C 0.557791020 0.627026680 0.239991290 C14 C 0.421017420 0.690293770 0.286186140 C15 C 0.586345370 0.637976940 0.304007610 C16 C 0.607353780 0.724736800 0.295545240 C17 C 0.590817090 0.520860600 0.199687480 C18 C 0.573540270 0.760833740 0.267054030 C19 C 0.557116170 0.592924110 0.205925030 C20 C 0.483775980 0.679975290 0.283639730 C21 C 0.660385430 0.408226260 0.221552880 C22 C 0.487676760 0.618371760 0.342993830 C23 C 0.624463900 0.520522800 0.262329020 C24 C 0.591596150 0.590853770 0.268467130 C25 C 0.624672690 0.484223210 0.227807920 C26 C 0.623323460 0.415130280 0.158860210 C27 C 0.325587760 0.613810690 0.380029000 C28 C 0.727317610 0.975801220 0.305830130 C29 C 0.656807420 0.376837200 0.184695610 N1 N 0.327424550 0.673657180 0.321248800 N2 N 0.647234290 0.961806100 0.262174330 N3 N 0.591103580 0.484995080 0.165744140 H1 H 0.498071000 0.732373010 0.229593780 H2 H 0.303848740 0.699494300 0.300767080 H3 H 0.560096740 0.866749990 0.233797990 H4 H 0.622828780 0.986898390 0.241846550 H5 H 0.680605060 0.742455800 0.334291160 H6 H 0.395063350 0.718071140 0.264286290 H7 H 0.612378160 0.610138440 0.325955570 H8 H 0.531135030 0.620710570 0.184038610 H9 H 0.511809750 0.590371310 0.365470160 H10 H 0.650981850 0.490821870 0.283400360 H11 H 0.566846040 0.511313890 0.145662930 H12 H 0.681802300 0.321635340 0.178403960 H13 H 0.763112160 1.012353120 0.318095100 H14 H 0.299860320 0.594911630 0.403653140 H15 H 0.699475990 1.066909610 0.267684720 H16 H 0.247321830 0.659476240 0.351195410 H17 H 0.620118760 0.392728900 0.131335660 O1 O 0.419921050 0.568711260 0.405103790 O2 O 0.690176210 0.375340960 0.245720010 O3 O 0.747721380 0.864066950 0.344555270 #END data_TH1_02888 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,-y,1/2-z 3 -x,1/2+y,1/2-z 4 1/2-x,1/2-y,+z 5 -x,-y,-z 6 1/2-x,+y,1/2+z 7 +x,1/2-y,1/2+z 8 1/2+x,1/2+y,-z _cell_length_a 16.0987 _cell_length_b 25.5682 _cell_length_c 14.7377 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.249381650 0.940059950 0.341261260 C2 C 0.556737440 0.921862840 0.544075850 C3 C 0.099707390 1.022474270 0.537482640 C4 C 0.408845180 0.952694860 0.348990020 C5 C 0.482249190 0.947669260 0.400448970 C6 C 0.012666900 1.112855290 0.491133550 C7 C 0.191179770 0.951985320 0.493650280 C8 C 0.049321010 1.048862690 0.608583740 C9 C 0.479736440 0.927349710 0.489165020 C10 C 0.103696560 1.042425940 0.448580380 C11 C 0.630257820 0.958298550 0.412630990 C12 C 0.402817430 0.912071900 0.525976320 C13 C 0.214649360 0.884493510 0.344692640 C14 C 0.151664320 1.017077440 0.381694270 C15 C 0.243054070 0.902391410 0.505085720 C16 C 0.331111740 0.916950610 0.475853480 C17 C 0.157813500 0.804428970 0.286371230 C18 C 0.334500800 0.937412760 0.386838870 C19 C 0.188433400 0.855378380 0.271487300 C20 C 0.194649640 0.972429150 0.404627220 C21 C 0.121872350 0.729877970 0.391175040 C22 C 0.144327600 0.976776680 0.558842870 C23 C 0.181293220 0.814265750 0.448081030 C24 C 0.211192710 0.864000960 0.433683530 C25 C 0.154042050 0.783556280 0.374645810 C26 C 0.100938170 0.724592390 0.226505570 C27 C 0.006176850 1.095733060 0.577813400 C28 C 0.632158540 0.939078830 0.498245980 C29 C 0.095654720 0.702205730 0.309597590 N1 N 0.059720700 1.087404860 0.427762750 N2 N 0.558033200 0.962683010 0.364411480 N3 N 0.130943880 0.774118250 0.214236200 H1 H 0.252033900 0.955852730 0.272588290 H2 H 0.062663250 1.101611690 0.364107660 H3 H 0.411458970 0.968425210 0.280585140 H4 H 0.559685130 0.977214760 0.300921790 H5 H 0.402974740 0.896584950 0.594446030 H6 H 0.154324790 1.032794120 0.313281990 H7 H 0.240405370 0.886626490 0.573657550 H8 H 0.191078370 0.871122150 0.203093150 H9 H 0.139966050 0.962412910 0.627881650 H10 H 0.177580630 0.797071290 0.515190800 H11 H 0.133697430 0.789132040 0.151130830 H12 H 0.071619190 0.662941700 0.317090060 H13 H 0.690307330 0.936101960 0.534637130 H14 H -0.031550630 1.116739280 0.626383790 H15 H 0.685638850 0.971271860 0.377480110 H16 H -0.018919990 1.147585850 0.467032550 H17 H 0.081768230 0.704646660 0.165138410 O1 O 0.045065800 1.032086940 0.686483670 O2 O 0.118062930 0.710985450 0.467630420 O3 O 0.555834640 0.904252500 0.621552620 #END data_TH1_02889 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,-y,1/2-z 3 -x,1/2+y,1/2-z 4 1/2-x,1/2-y,+z 5 -x,-y,-z 6 1/2-x,+y,1/2+z 7 +x,1/2-y,1/2+z 8 1/2+x,1/2+y,-z _cell_length_a 14.0561 _cell_length_b 11.6512 _cell_length_c 35.722 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.875578910 0.341425520 0.379726700 C2 C 1.032648890 0.665830610 0.486226230 C3 C 1.077617960 0.065181050 0.391765670 C4 C 0.850850000 0.476380560 0.436509690 C5 C 0.891653050 0.554883030 0.461899210 C6 C 1.018424380 -0.159918800 0.404271440 C7 C 1.037922250 0.264554970 0.381802400 C8 C 1.151194060 -0.025755020 0.395635290 C9 C 0.988831560 0.583156240 0.459609280 C10 C 0.980095530 0.038917570 0.394320160 C11 C 0.874146110 0.681800820 0.514542350 C12 C 1.044927950 0.531934080 0.431581890 C13 C 0.902310850 0.394454840 0.342056830 C14 C 0.910938770 0.125833480 0.390601670 C15 C 1.055379190 0.392225560 0.374898860 C16 C 1.005226790 0.455294000 0.406778660 C17 C 0.877500420 0.465001130 0.279652300 C18 C 0.907542070 0.427652080 0.409384000 C19 C 0.841234360 0.415322760 0.312694860 C20 C 0.940219940 0.237020190 0.384423290 C21 C 1.013681950 0.545338560 0.241953010 C22 C 1.105320000 0.179611450 0.385437130 C23 C 1.035261880 0.470565830 0.307142740 C24 C 0.999992840 0.422078920 0.339413240 C25 C 0.974624360 0.492921570 0.276656670 C26 C 0.851051820 0.535170870 0.217200200 C27 C 1.113266180 -0.140475960 0.402105330 C28 C 0.967028740 0.712675830 0.513875730 C29 C 0.943622720 0.564047880 0.212500670 N1 N 0.953050370 -0.073771310 0.400550840 N2 N 0.836631500 0.605407020 0.489516060 N3 N 0.817998950 0.487089510 0.249603630 H1 H 0.800208330 0.320126520 0.381751700 H2 H 0.883231640 -0.092369500 0.402368380 H3 H 0.775778940 0.455138620 0.438517620 H4 H 0.767115070 0.585046810 0.491104240 H5 H 1.119491090 0.555484770 0.430565770 H6 H 0.835855930 0.104658310 0.392616800 H7 H 1.130637460 0.413485670 0.372878980 H8 H 0.766164530 0.394090020 0.314720090 H9 H 1.180935740 0.197015470 0.383609900 H10 H 1.109656720 0.493042740 0.303953360 H11 H 0.748528810 0.467041260 0.251808210 H12 H 0.967591410 0.601952670 0.186521980 H13 H 0.994582940 0.773345470 0.534064090 H14 H 1.163213880 -0.210460120 0.405169050 H15 H 0.824331640 0.715697960 0.534864950 H16 H 0.988924240 -0.244539810 0.409062000 H17 H 0.797983790 0.548421180 0.195642510 O1 O 1.236568530 -0.004582970 0.393504390 O2 O 1.098148460 0.570265760 0.238790950 O3 O 1.117241870 0.691564820 0.484696330 #END data_TH1_02890 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 9.3258 _cell_length_b 16.0092 _cell_length_c 18.2054 _cell_angle_alpha 90.0 _cell_angle_beta 95.5497 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.374222510 0.246209440 0.108557090 C2 C 0.270794590 0.590383640 0.019174610 C3 C 0.316852350 0.125675980 -0.104182630 C4 C 0.456999270 0.400703950 0.112569740 C5 C 0.428079190 0.483646350 0.089657910 C6 C 0.521344560 0.014841930 -0.149500900 C7 C 0.239146520 0.218655730 -0.011349700 C8 C 0.290015660 0.086384300 -0.178248980 C9 C 0.302443110 0.503146380 0.043686690 C10 C 0.442434720 0.107642440 -0.057639190 C11 C 0.497979280 0.628272860 0.090767270 C12 C 0.205774950 0.438633880 0.020803200 C13 C 0.236749840 0.223303590 0.143250800 C14 C 0.466762700 0.145254350 0.012490780 C15 C 0.141243790 0.280602640 0.023576650 C16 C 0.233827360 0.357645980 0.043107960 C17 C 0.093410220 0.170698070 0.235738590 C18 C 0.360386750 0.338911510 0.089280480 C19 C 0.229629610 0.188096630 0.211816190 C20 C 0.365705350 0.200001540 0.034851600 C21 C -0.177769200 0.170915270 0.214965320 C22 C 0.215579900 0.181884280 -0.079778230 C23 C -0.022737720 0.224952970 0.120550410 C24 C 0.110119450 0.241972980 0.097109110 C25 C -0.033519610 0.188983730 0.190331430 C26 C -0.048048280 0.117695210 0.329109850 C27 C 0.402951340 0.029465350 -0.196908980 C28 C 0.379272190 0.651230460 0.046620630 C29 C -0.174158270 0.133722750 0.288192220 N1 N 0.541904600 0.052304680 -0.081807930 N2 N 0.523027780 0.547261350 0.112074510 N3 N 0.082464660 0.135294040 0.304379550 H1 H 0.471889660 0.231791600 0.144177740 H2 H 0.631685510 0.039490850 -0.048413880 H3 H 0.554272490 0.386315180 0.148048610 H4 H 0.612860470 0.533165530 0.144964090 H5 H 0.110055070 0.455688760 -0.014576050 H6 H 0.564031130 0.130912010 0.047990310 H7 H 0.043730320 0.294998070 -0.011995000 H8 H 0.326934460 0.173737940 0.247281460 H9 H 0.120019050 0.194451070 -0.116906140 H10 H -0.122448000 0.238274930 0.086912300 H11 H 0.173427100 0.122261010 0.336778380 H12 H -0.275697950 0.119071100 0.309298660 H13 H 0.362513030 0.715853010 0.030720250 H14 H 0.389803250 -0.001142180 -0.250096020 H15 H 0.579713970 0.672583550 0.111700590 H16 H 0.606358340 -0.027229170 -0.162393200 H17 H -0.043222980 0.090094830 0.383615630 O1 O 0.181214410 0.101316800 -0.219643930 O2 O -0.289686920 0.186373630 0.176176800 O3 O 0.161873310 0.608645790 -0.020921390 #END data_TH1_02891 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 +z,+x,+y 3 +y,+z,+x 4 -x,-y,-z 5 -z,-x,-y 6 -y,-z,-x _cell_length_a 21.0531 _cell_length_b 21.0531 _cell_length_c 21.0531 _cell_angle_alpha 115.4242 _cell_angle_beta 115.4242 _cell_angle_gamma 115.4242 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.791057630 0.675617470 0.395763680 C2 C 0.735426240 0.927920480 0.545075070 C3 C 1.122664600 0.927177570 0.590927160 C4 C 0.728058200 0.722525560 0.469319970 C5 C 0.715836700 0.785388930 0.505108680 C6 C 1.268101220 0.940481070 0.709154790 C7 C 0.942496680 0.836506740 0.469426580 C8 C 1.235757600 1.016026400 0.656440410 C9 C 0.747927180 0.861178990 0.507503290 C10 C 1.089121640 0.851134110 0.588212170 C11 C 0.659168070 0.833273080 0.573647770 C12 C 0.792504120 0.873473460 0.473641210 C13 C 0.732504200 0.625530740 0.285707350 C14 C 0.981673350 0.767202380 0.525793440 C15 C 0.851020500 0.815151870 0.399421620 C16 C 0.804497180 0.812191940 0.438690650 C17 C 0.609121150 0.485391200 0.096456150 C18 C 0.771935270 0.736362380 0.436679180 C19 C 0.655552910 0.518711470 0.191686920 C20 C 0.909859050 0.760666710 0.467401680 C21 C 0.592406870 0.525826870 -0.002649870 C22 C 1.047399430 0.918368620 0.530390220 C23 C 0.719634070 0.668630520 0.194609020 C24 C 0.765043090 0.701297360 0.287632690 C25 C 0.640802090 0.560020770 0.097270570 C26 C 0.485044300 0.343810060 -0.093090620 C27 C 1.305555350 1.016165920 0.715287390 C28 C 0.688353590 0.907505200 0.577944400 C29 C 0.511875890 0.411406630 -0.097832650 N1 N 1.163373700 0.860012650 0.647873850 N2 N 0.672017790 0.773486180 0.538505150 N3 N 0.531531690 0.378562490 0.000546890 H1 H 0.765925890 0.617128780 0.394235070 H2 H 1.139196850 0.805512170 0.645811530 H3 H 0.703038700 0.664259620 0.467787640 H4 H 0.649117160 0.719212840 0.536730170 H5 H 0.816416150 0.932501660 0.476463790 H6 H 0.956603960 0.708925090 0.524246560 H7 H 0.876122000 0.873558320 0.400956270 H8 H 0.630542990 0.460473810 0.190193130 H9 H 1.075752310 0.978169000 0.534187810 H10 H 0.742275230 0.724082050 0.192559440 H11 H 0.508985190 0.325300870 0.000150230 H12 H 0.473646560 0.381452860 -0.173153890 H13 H 0.677160910 0.953548370 0.606145510 H14 H 1.388874390 1.078835070 0.764501990 H15 H 0.624067650 0.816985010 0.597709620 H16 H 1.318736180 0.939278750 0.752283370 H17 H 0.425413980 0.258579910 -0.162940820 O1 O 1.266573970 1.083131650 0.659884830 O2 O 0.618972070 0.589671000 -0.003590500 O3 O 0.762945490 0.994450660 0.547793270 #END data_TH1_02892 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 -x,-y,-z 4 +x,-y,1/2+z _cell_length_a 9.2734 _cell_length_b 10.9478 _cell_length_c 42.5574 _cell_angle_alpha 90.0 _cell_angle_beta 54.3907 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.168492430 0.199937820 0.385776640 C2 C -0.310149460 0.369518670 0.349151620 C3 C 0.320783620 -0.147621840 0.327047120 C4 C 0.072155400 0.370323600 0.359384650 C5 C -0.046854610 0.408269000 0.350863530 C6 C 0.676031230 -0.214803930 0.276416390 C7 C 0.101278580 0.000801490 0.370746180 C8 C 0.363609950 -0.268864670 0.307809110 C9 C -0.183845610 0.330499590 0.358016700 C10 C 0.455817190 -0.067996400 0.320012990 C11 C -0.143982000 0.562178190 0.326721600 C12 C -0.200586620 0.214048980 0.373822760 C13 C 0.041975940 0.164266520 0.428323140 C14 C 0.413674290 0.046753790 0.338420180 C15 C -0.083568820 0.054454690 0.399266960 C16 C -0.084550650 0.176858230 0.382156100 C17 C -0.075138670 0.160335840 0.495646410 C18 C 0.052431660 0.255852660 0.374834910 C19 C 0.052932690 0.201887220 0.457748250 C20 C 0.238157010 0.079895790 0.363430090 C21 C -0.348037550 0.037189140 0.543206770 C22 C 0.142659570 -0.111163490 0.352755820 C23 C -0.219901010 0.044763560 0.472681870 C24 C -0.095013810 0.085220460 0.435674880 C25 C -0.212233440 0.081603280 0.503359360 C26 C -0.190144040 0.157679760 0.562942570 C27 C 0.552676790 -0.295610310 0.281906490 C28 C -0.278472630 0.491926370 0.332893370 C29 C -0.325250660 0.081934550 0.572316610 N1 N 0.630988490 -0.104125500 0.294697340 N2 N -0.030683400 0.522804850 0.335298600 N3 N -0.067920480 0.196426480 0.525893580 H1 H 0.274160330 0.260921830 0.380119850 H2 H 0.727394720 -0.047007390 0.289707250 H3 H 0.177430440 0.431038160 0.353753440 H4 H 0.067440380 0.578297880 0.330201900 H5 H -0.307405540 0.156353130 0.378984340 H6 H 0.518883320 0.107528580 0.332794320 H7 H -0.189068450 -0.006440430 0.404912210 H8 H 0.158209710 0.262625860 0.452103400 H9 H 0.041824850 -0.174538940 0.357555200 H10 H -0.327055210 -0.015890470 0.479569630 H11 H 0.030290580 0.252764490 0.520308560 H12 H -0.419841480 0.052884790 0.601902370 H13 H -0.365893570 0.525680500 0.325801780 H14 H 0.592535110 -0.382468840 0.267013570 H15 H -0.118406290 0.653328350 0.314675030 H16 H 0.817064840 -0.233061970 0.257291340 H17 H -0.171076770 0.191861060 0.584168460 O1 O 0.247783440 -0.339565210 0.313554770 O2 O -0.468557280 -0.031518760 0.550518460 O3 O -0.430418180 0.303032680 0.355167030 #END data_TH1_02893 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,-z _cell_length_a 15.5183 _cell_length_b 9.6374 _cell_length_c 10.8317 _cell_angle_alpha 90.0 _cell_angle_beta 76.2804 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.707085940 0.461924140 0.343388230 C2 C 0.388584120 0.753295360 0.300103050 C3 C 0.865904970 0.808652290 0.410161130 C4 C 0.536269870 0.488157440 0.411680710 C5 C 0.460376130 0.561620000 0.398540790 C6 C 0.948523910 0.809490830 0.612317120 C7 C 0.773461290 0.691973240 0.291927920 C8 C 0.919678000 0.931671940 0.427457070 C9 C 0.468143310 0.675044320 0.314762720 C10 C 0.856592380 0.694712400 0.493571760 C11 C 0.302113190 0.592415360 0.457347970 C12 C 0.552854610 0.714336600 0.244077930 C13 C 0.749417570 0.422054580 0.205873610 C14 C 0.805450550 0.578590040 0.476256470 C15 C 0.723240670 0.671207270 0.187897430 C16 C 0.627000540 0.642762070 0.256783730 C17 C 0.815374550 0.272033170 0.032112890 C18 C 0.618275560 0.529041690 0.341245270 C19 C 0.777445290 0.291415730 0.162733800 C20 C 0.764651620 0.578228630 0.376372770 C21 C 0.864413910 0.365157960 -0.191025440 C22 C 0.823405710 0.805219110 0.308971540 C23 C 0.795247060 0.516601050 -0.006121460 C24 C 0.758216550 0.535714250 0.121334430 C25 C 0.824518780 0.384337680 -0.053081330 C26 C 0.881296760 0.119935750 -0.140498670 C27 C 0.960156580 0.922337770 0.535614470 C28 C 0.304963370 0.702317400 0.378544550 C29 C 0.892007510 0.223433700 -0.227406200 N1 N 0.898491810 0.698391530 0.593069070 N2 N 0.376926700 0.523213740 0.467998940 N3 N 0.844249130 0.141994150 -0.014373340 H1 H 0.700314060 0.374197590 0.408573800 H2 H 0.891739370 0.616749790 0.652635320 H3 H 0.529554460 0.400771860 0.476602560 H4 H 0.371524960 0.442029140 0.527892910 H5 H 0.556596930 0.802095410 0.180426040 H6 H 0.798686410 0.491184340 0.541162640 H7 H 0.730002530 0.758808270 0.122818240 H8 H 0.770695770 0.204057370 0.227690150 H9 H 0.831878280 0.894552370 0.246438160 H10 H 0.803223770 0.600907630 -0.074142050 H11 H 0.837642280 0.061785010 0.046756230 H12 H 0.921561750 0.202675690 -0.326538920 H13 H 0.244591120 0.754919400 0.372238160 H14 H 1.000135370 1.008619460 0.553344690 H15 H 0.240626350 0.553056630 0.516324440 H16 H 0.978063820 0.800687760 0.693101760 H17 H 0.901384080 0.014026420 -0.165731210 O1 O 0.928581430 1.032044100 0.355778690 O2 O 0.872988540 0.461766950 -0.266816830 O3 O 0.393978390 0.852496950 0.227592220 #END data_TH1_02894 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,1/2+z 3 1/2-x,+y,1/2+z 4 1/2+x,-y,+z _cell_length_a 34.811 _cell_length_b 11.579 _cell_length_c 10.5959 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.637641050 0.908202710 0.860243120 C2 C 0.494003570 1.106168840 1.033692680 C3 C 0.694291850 0.856800070 1.217950500 C4 C 0.563244420 0.907403860 0.858405530 C5 C 0.528935990 0.957882510 0.902681060 C6 C 0.726879990 0.644856890 1.282009170 C7 C 0.659838150 0.974522640 1.067614600 C8 C 0.713375900 0.845259450 1.342871270 C9 C 0.529994010 1.052220650 0.986376520 C10 C 0.692595350 0.763218870 1.133359140 C11 C 0.459873780 0.962389410 0.905734930 C12 C 0.565828060 1.095652720 1.025440440 C13 C 0.658592440 1.012512390 0.804973910 C14 C 0.674430490 0.775143300 1.015137250 C15 C 0.640381440 1.082492650 1.014900070 C16 C 0.599342310 1.046492010 0.982329120 C17 C 0.693292300 1.122228800 0.650082190 C18 C 0.597876270 0.951795150 0.898297630 C19 C 0.674903470 1.019061060 0.686791490 C20 C 0.658336950 0.879864840 0.983538310 C21 C 0.714301350 1.326437740 0.695135510 C22 C 0.677580630 0.962726890 1.182958440 C23 C 0.678050550 1.207869730 0.852960280 C24 C 0.660092780 1.107244600 0.888952180 C25 C 0.694987710 1.217200320 0.732802020 C26 C 0.728023440 1.230533690 0.493599930 C27 C 0.729511160 0.731343770 1.367638360 C28 C 0.458877040 1.053186970 0.986256760 C29 C 0.730665640 1.324963030 0.568537820 N1 N 0.709065480 0.659081260 1.168059690 N2 N 0.493629150 0.915310150 0.864426690 N3 N 0.709989170 1.131659500 0.531898040 H1 H 0.636492170 0.835137700 0.795416170 H2 H 0.707818500 0.592236560 1.107384950 H3 H 0.562112970 0.834622280 0.793835330 H4 H 0.492939930 0.847799060 0.804542160 H5 H 0.565666020 1.168331160 1.089922780 H6 H 0.673279060 0.702388620 0.950534500 H7 H 0.641528370 1.155441260 1.079637000 H8 H 0.673756260 0.946264200 0.622244850 H9 H 0.679373060 1.033093340 1.250178470 H10 H 0.679848850 1.282506990 0.914431800 H11 H 0.708742360 1.063596690 0.472862500 H12 H 0.745125830 1.401916120 0.535518130 H13 H 0.431703130 1.088505060 1.017228080 H14 H 0.743789070 0.717382910 1.457001630 H15 H 0.434083310 0.921908840 0.869483080 H16 H 0.738689570 0.559672620 1.298729500 H17 H 0.740000320 1.227824280 0.399295850 O1 O 0.715145500 0.925820740 1.417945040 O2 O 0.716093470 1.410186810 0.765914530 O3 O 0.494323340 1.188447270 1.106732660 #END data_TH1_02895 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 -x,-y,-z 4 +x,-y,1/2+z _cell_length_a 11.0196 _cell_length_b 13.1259 _cell_length_c 26.227 _cell_angle_alpha 90.0 _cell_angle_beta 65.6629 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.245018060 0.739328850 0.450796510 C2 C 0.547843400 0.415468400 0.302520280 C3 C 0.235554560 0.956353600 0.328971570 C4 C 0.267944580 0.548424880 0.423459460 C5 C 0.344417030 0.471787940 0.386508940 C6 C -0.002481290 1.044477100 0.337826010 C7 C 0.351584010 0.841778400 0.365628750 C8 C 0.239719560 1.030611720 0.285461010 C9 C 0.466334950 0.495642180 0.341753270 C10 C 0.114531470 0.930709670 0.373775530 C11 C 0.372521030 0.295770030 0.358576740 C12 C 0.511078880 0.597239650 0.334320220 C13 C 0.345702370 0.785755040 0.470338110 C14 C 0.111756470 0.860207410 0.414803720 C15 C 0.470011890 0.785417470 0.368395750 C16 C 0.436571560 0.672137460 0.370341050 C17 C 0.429363350 0.846979120 0.535969970 C18 C 0.314318000 0.647154390 0.415121240 C19 C 0.325659280 0.803318250 0.525000810 C20 C 0.229377600 0.816697630 0.410409990 C21 C 0.661688530 0.918365390 0.502847100 C22 C 0.354102380 0.910608540 0.325624540 C23 C 0.569080700 0.853419050 0.436374400 C24 C 0.467974750 0.810816320 0.425589210 C25 C 0.551606930 0.872289030 0.491792700 C26 C 0.511121450 0.907896840 0.602430130 C27 C 0.110417580 1.072441850 0.293719850 C28 C 0.490511910 0.313562820 0.314750780 C29 C 0.630986910 0.933998050 0.561910440 N1 N -0.001971230 0.975849470 0.376956920 N2 N 0.300624750 0.371742780 0.393710760 N3 N 0.412450620 0.865646560 0.590464460 H1 H 0.150698650 0.720009180 0.485336980 H2 H -0.088453260 0.957390000 0.409051560 H3 H 0.173987820 0.529214480 0.457868670 H4 H 0.213356670 0.354848080 0.425760640 H5 H 0.605322920 0.613115710 0.299468770 H6 H 0.017830500 0.840940250 0.449215960 H7 H 0.564183570 0.804708780 0.333904760 H8 H 0.231694790 0.784071770 0.559395890 H9 H 0.445612270 0.931962210 0.290626760 H10 H 0.664336720 0.873770530 0.403304940 H11 H 0.324899440 0.847477540 0.622009950 H12 H 0.707041990 0.967302370 0.572721330 H13 H 0.545045540 0.251825770 0.287699660 H14 H 0.106748080 1.126934930 0.263455140 H15 H 0.328375080 0.220590600 0.368322030 H16 H -0.099425200 1.074728590 0.344654180 H17 H 0.486500730 0.918931040 0.646522510 O1 O 0.344226180 1.053945430 0.246070440 O2 O 0.768984700 0.940996690 0.464904380 O3 O 0.654380060 0.434738310 0.263239260 #END data_TH1_02896 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 3/4-y,1/4+x,1/4+z 3 -x,1/2-y,+z 4 1/4+y,1/4-x,1/4+z 5 1/2+x,1/2+y,1/2+z 6 1/4-y,3/4+x,3/4+z 7 1/2-x,-y,1/2+z 8 3/4+y,3/4-x,3/4+z 9 -x,-y,-z 10 1/4+y,3/4-x,3/4-z 11 +x,1/2+y,-z 12 3/4-y,3/4+x,3/4-z 13 1/2-x,1/2-y,1/2-z 14 3/4+y,1/4-x,1/4-z 15 1/2+x,+y,1/2-z 16 1/4-y,1/4+x,1/4-z _cell_length_a 22.1975 _cell_length_b 22.1975 _cell_length_c 22.7658 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C -0.064769880 0.545706580 0.176032480 C2 C 0.159447240 0.516364070 0.303632280 C3 C 0.000944550 0.637851750 0.021994180 C4 C 0.009642320 0.476099960 0.231455520 C5 C 0.064491590 0.470775050 0.262259480 C6 C -0.027729710 0.598152930 -0.090755050 C7 C -0.007495260 0.625766190 0.127112730 C8 C 0.025162680 0.671817330 -0.029114390 C9 C 0.101511750 0.521428340 0.271212120 C10 C -0.035683580 0.586745750 0.014008140 C11 C 0.135724120 0.408939950 0.314222980 C12 C 0.083046100 0.577618980 0.248963550 C13 C -0.096473910 0.595626440 0.210355070 C14 C -0.058409870 0.554885820 0.062792160 C15 C 0.002841930 0.640022190 0.191981680 C16 C 0.029529220 0.582900420 0.218886300 C17 C -0.177080400 0.643883130 0.262657190 C18 C -0.007230030 0.531676900 0.210204120 C19 C -0.154476410 0.593705690 0.231728840 C20 C -0.044231540 0.574517490 0.118481690 C21 C -0.164342840 0.748389540 0.304155350 C22 C 0.014643560 0.656807500 0.079446990 C23 C -0.081901150 0.695816760 0.249237060 C24 C -0.059765140 0.646886380 0.219037830 C25 C -0.140996010 0.695206890 0.271608970 C26 C -0.258408900 0.691369720 0.314879860 C27 C 0.007702180 0.647602380 -0.086134450 C28 C 0.173378420 0.455817960 0.324343500 C29 C -0.226100620 0.742079220 0.325004540 N1 N -0.049086080 0.568197880 -0.042584050 N2 N 0.082788580 0.415533780 0.284193170 N3 N -0.235220510 0.643414770 0.284718990 H1 H -0.093111010 0.506169230 0.169344370 H2 H -0.075303480 0.531618870 -0.048195820 H3 H -0.018600090 0.436728870 0.224782320 H4 H 0.056230960 0.379349560 0.277733260 H5 H 0.112554530 0.615736700 0.256584990 H6 H -0.086641350 0.515501070 0.056151480 H7 H 0.031142760 0.679498640 0.198655720 H8 H -0.182695840 0.554318080 0.225055940 H9 H 0.042950680 0.696312200 0.084112560 H10 H -0.055273450 0.735999000 0.256862230 H11 H -0.260960890 0.606644130 0.278261820 H12 H -0.245720940 0.779264630 0.349013580 H13 H 0.214953180 0.449151610 0.348249670 H14 H 0.023894430 0.670313280 -0.125087870 H15 H 0.145306870 0.363650320 0.329272060 H16 H -0.041169020 0.579510320 -0.132727460 H17 H -0.304339040 0.685859540 0.330024420 O1 O 0.057184690 0.716471880 -0.023064480 O2 O -0.133594100 0.793565990 0.312401940 O3 O 0.192359520 0.559990060 0.311876360 #END data_TH1_02897 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 34.5901 _cell_length_b 24.4975 _cell_length_c 10.4133 _cell_angle_alpha 90.0 _cell_angle_beta 108.6299 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.287793700 0.530000170 0.011529230 C2 C 0.290664470 0.748626860 -0.198868560 C3 C 0.184776190 0.545009900 0.157589170 C4 C 0.289734310 0.593001020 -0.186044610 C5 C 0.290402680 0.646776380 -0.233559560 C6 C 0.121237560 0.469388300 0.087249410 C7 C 0.249449590 0.575832400 0.141941660 C8 C 0.150225310 0.552719480 0.211674090 C9 C 0.289964540 0.691734240 -0.149875800 C10 C 0.185621540 0.500622400 0.072709050 C11 C 0.292154950 0.707834160 -0.412456540 C12 C 0.288843680 0.682314070 -0.017804500 C13 C 0.324247300 0.530370550 0.141612430 C14 C 0.218542480 0.493707710 0.022019630 C15 C 0.286959360 0.612394300 0.168216230 C16 C 0.288188430 0.629857640 0.028739360 C17 C 0.386776540 0.498707440 0.302263390 C18 C 0.288641700 0.585070510 -0.056332940 C19 C 0.355210480 0.492407400 0.177981650 C20 C 0.249923560 0.531076910 0.056801930 C21 C 0.419832850 0.550159570 0.519320750 C22 C 0.217294110 0.582514660 0.191325250 C23 C 0.354649460 0.581211740 0.348055880 C24 C 0.323814500 0.575126980 0.226797280 C25 C 0.386710260 0.543090790 0.388022420 C26 C 0.449396830 0.466257180 0.461753030 C27 C 0.118548640 0.511135470 0.169251500 C28 C 0.291786200 0.752821200 -0.337246440 C29 C 0.451158100 0.507965800 0.548822010 N1 N 0.153576230 0.463781600 0.039681630 N2 N 0.291496220 0.656173830 -0.363494630 N3 N 0.418365490 0.461254190 0.341868560 H1 H 0.288141550 0.495461020 -0.054155790 H2 H 0.154244420 0.432050710 -0.021066080 H3 H 0.290079180 0.558585910 -0.251439990 H4 H 0.291805650 0.623944850 -0.423200410 H5 H 0.288527050 0.717786240 0.044081540 H6 H 0.218901950 0.459310400 -0.043411100 H7 H 0.286608720 0.646881440 0.233797600 H8 H 0.355546380 0.458006480 0.112535220 H9 H 0.215733290 0.616241390 0.256876980 H10 H 0.355481520 0.614917890 0.416332010 H11 H 0.418351250 0.429527520 0.280348610 H12 H 0.476112510 0.510792110 0.642928400 H13 H 0.292325880 0.793155550 -0.378874930 H14 H 0.092563600 0.514451700 0.205211370 H15 H 0.292990940 0.710140670 -0.515413030 H16 H 0.098011150 0.438116720 0.054669300 H17 H 0.472381790 0.434539110 0.481926920 O1 O 0.148921360 0.591160780 0.285787440 O2 O 0.420315570 0.588569120 0.595515250 O3 O 0.290284670 0.788362910 -0.127473070 #END data_TH1_02898 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 +z,+x,+y 3 +y,+z,+x 4 -x,-y,-z 5 -z,-x,-y 6 -y,-z,-x _cell_length_a 18.3281 _cell_length_b 18.3281 _cell_length_c 18.3281 _cell_angle_alpha 91.2053 _cell_angle_beta 91.2053 _cell_angle_gamma 91.2053 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.082013140 0.325272690 0.665456990 C2 C -0.191855020 0.161500100 0.639751290 C3 C 0.097876740 0.354078900 0.899499220 C4 C 0.008684730 0.212610180 0.613992750 C5 C -0.058849940 0.174351290 0.609038840 C6 C 0.224217320 0.319375950 0.977483600 C7 C 0.032653360 0.360864390 0.784032030 C8 C 0.099521380 0.365413960 0.980098920 C9 C -0.120352090 0.201365350 0.644587480 C10 C 0.158531310 0.326470060 0.862962330 C11 C -0.130419900 0.071169770 0.563257380 C12 C -0.113574920 0.267228170 0.685262410 C13 C 0.061052360 0.400855740 0.639591110 C14 C 0.156370820 0.315950260 0.786511020 C15 C -0.030835450 0.376366880 0.731682900 C16 C -0.047703910 0.304640960 0.690160400 C17 C 0.069513760 0.509847230 0.569527910 C18 C 0.013633180 0.276914800 0.654192520 C19 C 0.095889950 0.440539040 0.587146710 C20 C 0.093944250 0.333104060 0.748012410 C21 C -0.019796180 0.611180220 0.586803320 C22 C 0.034861630 0.371099230 0.858652260 C23 C -0.025927820 0.496305880 0.658281210 C24 C -0.000258380 0.428652330 0.675550360 C25 C 0.008510660 0.538160470 0.604925850 C26 C 0.079004860 0.618541900 0.498784930 C27 C 0.167840930 0.345705070 1.015936200 C28 C -0.191613930 0.094124510 0.596084930 C29 C 0.020654700 0.648921220 0.530743020 N1 N 0.220467580 0.309767530 0.903306670 N2 N -0.065680980 0.109512770 0.569064570 N3 N 0.103297810 0.551163890 0.517048930 H1 H 0.129319510 0.303852300 0.637698090 H2 H 0.263804420 0.290020270 0.877050850 H3 H 0.055819540 0.191291950 0.586353160 H4 H -0.021602550 0.090282420 0.543676620 H5 H -0.161929770 0.286561060 0.711986650 H6 H 0.203478350 0.294615110 0.758837780 H7 H -0.078069040 0.397751550 0.759404550 H8 H 0.143012330 0.419188880 0.559510500 H9 H -0.010900360 0.392255270 0.888398520 H10 H -0.072751300 0.519639640 0.684535400 H11 H 0.146939290 0.530798310 0.491790170 H12 H 0.002764420 0.702345970 0.515107950 H13 H -0.242019770 0.062561100 0.590460910 H14 H 0.172487240 0.352683500 1.074605240 H15 H -0.129190940 0.021278090 0.530601910 H16 H 0.275383640 0.304442690 1.003150610 H17 H 0.109728810 0.645746670 0.457045540 O1 O 0.047196820 0.389408920 1.012960120 O2 O -0.072894250 0.636828540 0.617068210 O3 O -0.246103460 0.184143740 0.670368960 #END data_TH1_02899 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 +x,-y,1/2+z 3 1/2+x,1/2+y,+z 4 1/2+x,1/2-y,1/2+z _cell_length_a 15.6742 _cell_length_b 14.153 _cell_length_c 25.1978 _cell_angle_alpha 90.0 _cell_angle_beta 122.1682 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.192153960 1.128372400 0.645928730 C2 C -0.039059450 0.790593650 0.522923650 C3 C 0.091069350 1.307797050 0.484703620 C4 C 0.070998460 0.996736800 0.637866440 C5 C 0.015809090 0.914720070 0.606759980 C6 C 0.020837490 1.490321950 0.480420970 C7 C 0.158260600 1.161079050 0.540804010 C8 C 0.057432230 1.365718680 0.427623250 C9 C 0.018816150 0.877050100 0.556084760 C10 C 0.087778510 1.343794970 0.535654540 C11 C -0.096637700 0.790337730 0.596399160 C12 C 0.077760460 0.922407810 0.536791730 C13 C 0.298585240 1.100691280 0.664057250 C14 C 0.119880750 1.288247630 0.589553190 C15 C 0.198980510 1.060173290 0.552387330 C16 C 0.131671080 1.002464310 0.567094390 C17 C 0.477558320 1.080212800 0.731636040 C18 C 0.128000310 1.039559190 0.617921840 C19 C 0.384702660 1.109164410 0.722705850 C20 C 0.154570910 1.198083950 0.591644740 C21 C 0.579838550 1.012425660 0.690296320 C22 C 0.126901460 1.215397460 0.488237340 C23 C 0.393046110 1.035404700 0.622059700 C24 C 0.302353040 1.063630260 0.613255980 C25 C 0.482352410 1.043187380 0.681443600 C26 C 0.656725350 1.060333200 0.800143000 C27 C 0.022051660 1.459999180 0.429844810 C28 C -0.097023820 0.750506870 0.547396730 C29 C 0.666555340 1.024171430 0.753901890 N1 N 0.052475590 1.434749490 0.532040080 N2 N -0.042283660 0.869942730 0.625631350 N3 N 0.565570520 1.087796630 0.790021600 H1 H 0.189288410 1.156963470 0.685139010 H2 H 0.050187780 1.460364510 0.568551940 H3 H 0.068162730 1.025240710 0.676923640 H4 H -0.044329430 0.897022270 0.661899240 H5 H 0.078477380 0.891655960 0.497631120 H6 H 0.117039740 1.316696830 0.628620860 H7 H 0.201834940 1.031629440 0.513233060 H8 H 0.381823170 1.137652090 0.761751340 H9 H 0.128491670 1.189760380 0.448234510 H10 H 0.399268910 1.006627800 0.584387720 H11 H 0.561964590 1.114310360 0.825869070 H12 H 0.739732110 1.003090390 0.763390420 H13 H -0.140818810 0.687506240 0.525250730 H14 H -0.003487100 1.505656220 0.389703120 H15 H -0.139207160 0.761564780 0.615229230 H16 H -0.005176750 1.560112940 0.482924970 H17 H 0.720267310 1.069584290 0.847671350 O1 O 0.059693100 1.335597850 0.382705600 O2 O 0.585588840 0.979992820 0.647122590 O3 O -0.037444030 0.756677120 0.478631980 #END data_TH1_02900 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,+y,1/2-z 4 1/2-x,1/2-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,-y,1/2+z 8 1/2+x,1/2+y,1/2-z _cell_length_a 23.5383 _cell_length_b 17.8182 _cell_length_c 15.0247 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.659779900 0.225416800 0.842005230 C2 C 0.524788600 0.195327150 0.521077270 C3 C 0.600846810 0.441391780 0.933157530 C4 C 0.591158730 0.146272710 0.745324530 C5 C 0.558871740 0.141056090 0.666519690 C6 C 0.563653640 0.462823440 1.107456030 C7 C 0.638240840 0.358794230 0.819945890 C8 C 0.581117210 0.517371410 0.960007920 C9 C 0.558667500 0.200193510 0.604414520 C10 C 0.600885460 0.381318410 0.993986540 C11 C 0.495076270 0.070863300 0.573234570 C12 C 0.591182480 0.264786490 0.622012190 C13 C 0.718961990 0.242640130 0.805614520 C14 C 0.619695110 0.309505610 0.967803600 C15 C 0.660122470 0.335512090 0.728291750 C16 C 0.622718320 0.269977410 0.698891960 C17 C 0.819834770 0.228926360 0.788092830 C18 C 0.622553900 0.210182590 0.760705840 C19 C 0.768452350 0.205967750 0.827914980 C20 C 0.638065440 0.298949440 0.881690980 C21 C 0.874566190 0.313110850 0.684038950 C22 C 0.619869660 0.428847060 0.845619890 C23 C 0.769369900 0.324781940 0.705021700 C24 C 0.719181240 0.302453250 0.743825340 C25 C 0.820640510 0.288405590 0.726461500 C26 C 0.920848260 0.214219480 0.771576660 C27 C 0.562532780 0.522934170 1.052305110 C28 C 0.493021330 0.125650030 0.510827190 C29 C 0.924567110 0.270954380 0.711864960 N1 N 0.582138840 0.393834170 1.080086410 N2 N 0.526821550 0.077567390 0.649030700 N3 N 0.870357520 0.193238540 0.809069240 H1 H 0.659634090 0.179266640 0.889675230 H2 H 0.582203720 0.350769780 1.123501280 H3 H 0.591024060 0.100317680 0.792826350 H4 H 0.527027790 0.035323130 0.693563320 H5 H 0.590118720 0.309321450 0.572888470 H6 H 0.619557280 0.263519830 1.015263680 H7 H 0.660264230 0.381594790 0.680696940 H8 H 0.768292940 0.160004050 0.875404880 H9 H 0.619315410 0.476245920 0.800399580 H10 H 0.771417860 0.370365630 0.657348860 H11 H 0.869682010 0.150693610 0.853186030 H12 H 0.965149600 0.286230890 0.683378860 H13 H 0.467495860 0.118668600 0.451546660 H14 H 0.547664180 0.576795750 1.075950970 H15 H 0.471778040 0.018723110 0.566773330 H16 H 0.550019420 0.465874690 1.176217650 H17 H 0.957520140 0.182268580 0.793048090 O1 O 0.580744720 0.570461540 0.907948430 O2 O 0.876153960 0.364863320 0.630172750 O3 O 0.524039490 0.246291890 0.466121050 #END data_TH1_02901 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,1/2+z 3 1/2-x,+y,1/2+z 4 1/2+x,-y,+z _cell_length_a 10.4058 _cell_length_b 14.6233 _cell_length_c 29.3725 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.579196800 0.175387590 0.342637720 C2 C 0.592403200 -0.081134100 0.192129160 C3 C 0.593039300 -0.013447640 0.455364220 C4 C 0.680569820 0.123586180 0.266349210 C5 C 0.680804090 0.059800830 0.230349820 C6 C 0.770010250 0.007563830 0.525836510 C7 C 0.504499810 0.039917770 0.384143040 C8 C 0.592342860 -0.081120540 0.493151220 C9 C 0.593068830 -0.013449630 0.229911170 C10 C 0.680777610 0.059800590 0.454927590 C11 C 0.770118150 0.007527290 0.159460530 C12 C 0.504859540 -0.022260670 0.265960520 C13 C 0.439435680 0.207363280 0.342642470 C14 C 0.680564520 0.123578210 0.418925170 C15 C 0.416044760 0.040599200 0.342635460 C16 C 0.504494710 0.039926430 0.301125080 C17 C 0.264832570 0.314741200 0.342674750 C18 C 0.593108820 0.113178520 0.301149490 C19 C 0.397964900 0.296788200 0.342658200 C20 C 0.593117220 0.113167210 0.384120220 C21 C 0.034866320 0.260570440 0.342690270 C22 C 0.504844200 -0.022262130 0.419311070 C23 C 0.220832230 0.151816120 0.342655040 C24 C 0.350733650 0.134164530 0.342641270 C25 C 0.175488640 0.242477520 0.342672770 C26 C 0.091441910 0.423474940 0.342716600 C27 C 0.688287690 -0.064353000 0.528324300 C28 C 0.688401390 -0.064392780 0.156971470 C29 C 0.000523280 0.357194870 0.342716530 N1 N 0.767459590 0.068295350 0.490453950 N2 N 0.767517880 0.068283020 0.194832500 N3 N 0.219926430 0.403891750 0.342696910 H1 H 0.647593560 0.231887820 0.342639610 H2 H 0.830151220 0.120759250 0.490072460 H3 H 0.748684240 0.179872980 0.266365090 H4 H 0.830212850 0.120744810 0.195217340 H5 H 0.438591810 -0.079393640 0.264622820 H6 H 0.748675270 0.179867350 0.418912620 H7 H 0.347758580 -0.015819970 0.342635220 H8 H 0.466118660 0.353050890 0.342663150 H9 H 0.438561390 -0.079386070 0.420651340 H10 H 0.149604670 0.097722840 0.342657540 H11 H 0.284025870 0.455492830 0.342698800 H12 H -0.100396790 0.374887530 0.342736670 H13 H 0.692857460 -0.111282390 0.128538840 H14 H 0.692707380 -0.111224550 0.556764900 H15 H 0.842045060 0.021073240 0.133669810 H16 H 0.841908690 0.021122790 0.551635590 H17 H 0.067775950 0.495607450 0.342735090 O1 O 0.516635990 -0.145462210 0.494144470 O2 O -0.044556420 0.198506540 0.342703030 O3 O 0.516705020 -0.145480880 0.191135210 #END data_TH1_02902 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 -x,-y,-z 4 +x,-y,1/2+z _cell_length_a 14.3055 _cell_length_b 12.9656 _cell_length_c 16.3886 _cell_angle_alpha 90.0 _cell_angle_beta 85.8951 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.845749390 0.775997560 0.823541050 C2 C 0.968927430 1.172940400 0.938743230 C3 C 0.651321360 0.876812300 0.650571550 C4 C 0.981711300 0.899358450 0.852943360 C5 C 1.008898570 0.996719130 0.881390870 C6 C 0.660486190 0.801456320 0.490900200 C7 C 0.712190000 0.878735800 0.784283660 C8 C 0.582013570 0.914956730 0.594231590 C9 C 0.941097980 1.070022230 0.908605470 C10 C 0.720247830 0.804261730 0.624356910 C11 C 1.131413810 1.115472210 0.910187460 C12 C 0.845552490 1.044854610 0.907055670 C13 C 0.781598650 0.737173430 0.895562970 C14 C 0.785609130 0.768613400 0.678309460 C15 C 0.719052150 0.910125950 0.873501200 C16 C 0.818888060 0.949870540 0.879308160 C17 C 0.721723310 0.618346280 0.998878730 C18 C 0.887685430 0.876955220 0.852154950 C19 C 0.786612180 0.642300750 0.932766070 C20 C 0.781049030 0.805863830 0.757182440 C21 C 0.584007950 0.665788240 1.096204870 C22 C 0.648451450 0.913438580 0.731541200 C23 C 0.649470440 0.786498710 0.987279060 C24 C 0.712741080 0.810009800 0.922741500 C25 C 0.652809450 0.690183270 1.026545250 C26 C 0.662883870 0.498144940 1.101882520 C27 C 0.592499710 0.871097020 0.512203720 C28 C 1.069825850 1.189381530 0.937184000 C29 C 0.594937870 0.563680140 1.131473280 N1 N 0.722899840 0.768360880 0.544637990 N2 N 1.102871890 1.021714990 0.882969430 N3 N 0.724832640 0.523619360 1.037634700 H1 H 0.898860560 0.719773450 0.802594470 H2 H 0.772277100 0.716449680 0.526011380 H3 H 1.034591190 0.843333810 0.832071150 H4 H 1.151265360 0.969149430 0.863463680 H5 H 0.795091460 1.102966690 0.928405100 H6 H 0.838524310 0.712610520 0.657471950 H7 H 0.666021640 0.966268460 0.894409990 H8 H 0.839519640 0.586312130 0.911883100 H9 H 0.594543320 0.969245690 0.749834350 H10 H 0.595584110 0.840098570 1.010028320 H11 H 0.774200470 0.472334410 1.017736520 H12 H 0.546968990 0.541257740 1.182390470 H13 H 1.094603380 1.262808260 0.958336370 H14 H 0.544167600 0.895764760 0.468281010 H15 H 1.206605530 1.126273210 0.908586980 H16 H 0.669361440 0.768031670 0.430267210 H17 H 0.672085630 0.421997050 1.127285720 O1 O 0.521403950 0.978216530 0.615920220 O2 O 0.523382890 0.727367790 1.121213810 O3 O 0.910874900 1.237908860 0.962701280 #END data_TH1_02903 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 27.9254 _cell_length_b 14.1493 _cell_length_c 25.3579 _cell_angle_alpha 90.0 _cell_angle_beta 37.6344 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.258176210 0.337693470 0.754827250 C2 C 0.380040140 0.028611410 0.522664270 C3 C 0.470966960 0.496812140 0.593378870 C4 C 0.249035330 0.233827170 0.678925610 C5 C 0.280384160 0.158265730 0.622094070 C6 C 0.477931090 0.690151290 0.566716910 C7 C 0.396300540 0.351778740 0.660160340 C8 C 0.546264810 0.547181850 0.536935790 C9 C 0.346466340 0.108420180 0.582701410 C10 C 0.404402950 0.545150470 0.632727360 C11 C 0.275631100 0.059004620 0.549320290 C12 C 0.380964430 0.135026270 0.600793250 C13 C 0.244389650 0.291274350 0.820445660 C14 C 0.333297690 0.496676090 0.686139560 C15 C 0.380364340 0.246707470 0.682843920 C16 C 0.350449830 0.208758140 0.656241060 C17 C 0.173003440 0.247739800 0.960635240 C18 C 0.284062750 0.258225330 0.695376480 C19 C 0.176081410 0.294609360 0.908924740 C20 C 0.329889220 0.401165250 0.699290340 C21 C 0.236118870 0.148552000 0.976421250 C22 C 0.465650150 0.399207160 0.608052220 C23 C 0.307641700 0.196117520 0.831952680 C24 C 0.310754190 0.241825060 0.781381290 C25 C 0.238670910 0.198244370 0.922552650 C26 C 0.100429900 0.204973520 1.101665960 C27 C 0.544045770 0.647923690 0.526978600 C28 C 0.338999580 0.008204580 0.509342110 C29 C 0.161425010 0.156160160 1.069177290 N1 N 0.409814590 0.641202950 0.618164630 N2 N 0.246571440 0.131936030 0.604150280 N3 N 0.105211730 0.249718090 1.049812160 H1 H 0.206957640 0.375837080 0.784999120 H2 H 0.362113110 0.675649280 0.646385670 H3 H 0.198020000 0.271841670 0.708990690 H4 H 0.199294570 0.167703380 0.632404840 H5 H 0.431772420 0.095257450 0.569432840 H6 H 0.282265100 0.534640740 0.716206320 H7 H 0.431509270 0.208626170 0.652712020 H8 H 0.125076060 0.332614870 0.938957800 H9 H 0.517931010 0.364048090 0.576830420 H10 H 0.357169910 0.157417100 0.804628840 H11 H 0.058295340 0.285176990 1.076923580 H12 H 0.155815060 0.121516780 1.111901650 H13 H 0.360592510 -0.049101280 0.466306000 H14 H 0.597033830 0.688587110 0.486659040 H15 H 0.244380330 0.044878690 0.540230120 H16 H 0.475161220 0.764894470 0.560086780 H17 H 0.044500570 0.211402770 1.170374210 O1 O 0.604955640 0.506290990 0.502029970 O2 O 0.292754610 0.105042710 0.944446070 O3 O 0.437636970 -0.015700710 0.487657640 #END data_TH1_02904 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 +z,+x,+y 3 +y,+z,+x 4 -x,-y,-z 5 -z,-x,-y 6 -y,-z,-x _cell_length_a 20.9413 _cell_length_b 20.9413 _cell_length_c 20.9413 _cell_angle_alpha 115.1791 _cell_angle_beta 115.1791 _cell_angle_gamma 115.1791 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.413025100 0.698039010 0.189174880 C2 C 0.318981400 0.892007200 0.103184700 C3 C 0.502620010 0.844022800 0.474524890 C4 C 0.284526240 0.678288760 0.058789180 C5 C 0.264530440 0.728340420 0.040910650 C6 C 0.414932850 0.725387770 0.498603210 C7 C 0.514137870 0.851308340 0.367403070 C8 C 0.537205630 0.899584410 0.575047920 C9 C 0.339190410 0.838350400 0.121120480 C10 C 0.427323510 0.733990850 0.392943160 C11 C 0.149306030 0.716161350 -0.075706900 C12 C 0.434321190 0.897937420 0.219678230 C13 C 0.517837100 0.754222480 0.227976630 C14 C 0.395117240 0.682126440 0.297956120 C15 C 0.552311500 0.901489790 0.338742660 C16 C 0.453970040 0.849221440 0.237270890 C17 C 0.642161420 0.770400950 0.235636730 C18 C 0.378330810 0.738685390 0.156045000 C19 C 0.541081130 0.706864560 0.191079090 C20 C 0.438462110 0.740771300 0.286103380 C21 C 0.825136070 0.948380870 0.364194360 C22 C 0.545480710 0.901795200 0.460059530 C23 C 0.692168120 0.926654680 0.352634410 C24 C 0.593555820 0.864767830 0.309243200 C25 C 0.718283380 0.880572980 0.316602680 C26 C 0.765422740 0.784784070 0.241985740 C27 C 0.486938280 0.830883990 0.580089630 C28 C 0.217700100 0.821531920 -0.002022030 C29 C 0.842173570 0.891084880 0.319984630 N1 N 0.385281230 0.677346920 0.407406270 N2 N 0.170972800 0.669905390 -0.055991470 N3 N 0.668090690 0.725273530 0.200345310 H1 H 0.354634590 0.612752930 0.126478000 H2 H 0.331416870 0.598623240 0.348928480 H3 H 0.226384950 0.593339210 -0.003638960 H4 H 0.117661490 0.591200700 -0.113268170 H5 H 0.490161260 0.982450800 0.279778540 H6 H 0.336957960 0.597176450 0.235483540 H7 H 0.610609830 0.986646280 0.401347000 H8 H 0.482903910 0.621911030 0.128632040 H9 H 0.603272540 0.986377370 0.524358350 H10 H 0.752511520 1.011669660 0.415057990 H11 H 0.613501690 0.646426700 0.142405330 H12 H 0.918400430 0.935977510 0.351298980 H13 H 0.198264840 0.855769130 -0.020033980 H14 H 0.508750720 0.866554990 0.651229590 H15 H 0.073721640 0.662568410 -0.154276630 H16 H 0.376761160 0.673095480 0.500903480 H17 H 0.776617630 0.740857080 0.208159610 O1 O 0.602735660 0.995454740 0.647098250 O2 O 0.892601510 1.044576830 0.434874220 O3 O 0.383064890 0.987826670 0.172119600 #END data_TH1_02905 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,+y,1/2-z 4 1/2-x,1/2-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,-y,1/2+z 8 1/2+x,1/2+y,1/2-z _cell_length_a 28.0728 _cell_length_b 11.3348 _cell_length_c 22.3977 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.881159780 0.743831110 0.064008020 C2 C 1.066112910 0.875384240 0.158212630 C3 C 0.816545840 1.088032220 0.050067930 C4 C 0.973138750 0.731673870 0.057477420 C5 C 1.017433810 0.765589650 0.081688660 C6 C 0.773007040 1.163054600 -0.055145010 C7 C 0.858862970 0.937027390 0.104624770 C8 C 0.794979710 1.207814470 0.048448340 C9 C 1.019609730 0.839044410 0.132282090 C10 C 0.815159080 1.013613730 -0.000207190 C11 C 1.103013430 0.758478820 0.078438560 C12 C 0.976896800 0.878338800 0.158474130 C13 C 0.856397620 0.689976750 0.118284400 C14 C 0.835718420 0.900189580 0.001834100 C15 C 0.884208420 0.879677100 0.157544300 C16 C 0.933632740 0.845330510 0.134903470 C17 C 0.812922110 0.544871170 0.174260950 C18 C 0.931947980 0.771522910 0.084084280 C19 C 0.834199270 0.581718590 0.120370850 C20 C 0.857221680 0.863171080 0.053821860 C21 C 0.791992190 0.579558060 0.282285890 C22 C 0.838776250 1.047701230 0.102551460 C23 C 0.837256160 0.727626890 0.221683050 C24 C 0.858039730 0.763737760 0.169123440 C25 C 0.814304920 0.617473890 0.225211400 C26 C 0.769349610 0.398357690 0.229476850 C27 C 0.773109410 1.238930370 -0.008428980 C28 C 1.107599700 0.828862540 0.126967830 C29 C 0.769407930 0.463863080 0.280052320 N1 N 0.793258690 1.053548670 -0.051794220 N2 N 1.059527190 0.727081270 0.056001030 N3 N 0.790306240 0.436520490 0.177865120 H1 H 0.879881960 0.686889470 0.024796330 H2 H 0.792307050 1.000152330 -0.087713980 H3 H 0.971849940 0.674959870 0.018419020 H4 H 1.057886190 0.674534160 0.019800700 H5 H 0.979781930 0.934793780 0.197371700 H6 H 0.834454270 0.843441050 -0.037212780 H7 H 0.885484590 0.936540380 0.196693800 H8 H 0.832930070 0.525025120 0.081303810 H9 H 0.839245690 1.107101560 0.140477210 H10 H 0.837701990 0.781451220 0.261684090 H11 H 0.789359060 0.384714440 0.141353580 H12 H 0.752514100 0.431224760 0.320184710 H13 H 1.142511980 0.852139340 0.143648490 H14 H 0.756789220 1.324993550 -0.012478510 H15 H 1.133414930 0.723073720 0.054651520 H16 H 0.756936720 1.184607560 -0.097737800 H17 H 0.752756480 0.312226340 0.226964920 O1 O 0.795832250 1.274022700 0.091803930 O2 O 0.792804600 0.641603130 0.327191890 O3 O 1.068757390 0.939404720 0.202290150 #END data_TH1_02906 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 1/2-x,1/2+y,-z 4 -x,-y,+z _cell_length_a 10.8737 _cell_length_b 32.6324 _cell_length_c 11.2586 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.657064120 0.859758070 0.339681050 C2 C 0.481742450 0.904006740 0.808960840 C3 C 1.003748650 0.804130030 0.432960260 C4 C 0.483357420 0.858331030 0.497016960 C5 C 0.444051430 0.869650960 0.611764200 C6 C 1.069652920 0.726944290 0.348109850 C7 C 0.856224450 0.859380290 0.441914320 C8 C 1.124721750 0.786829050 0.468726150 C9 C 0.522185380 0.891896080 0.687770730 C10 C 0.923745240 0.782224730 0.357945890 C11 C 0.287076250 0.869551360 0.762238720 C12 C 0.640380400 0.902726550 0.647692620 C13 C 0.695209120 0.901046590 0.287410540 C14 C 0.809256170 0.798930530 0.324585690 C15 C 0.803255630 0.900867100 0.478445810 C16 C 0.678900680 0.891703110 0.535729860 C17 C 0.703084390 0.955396690 0.143812440 C18 C 0.599522400 0.869367970 0.460284890 C19 C 0.659334780 0.916586510 0.179101550 C20 C 0.776745500 0.837062510 0.366526160 C21 C 0.828949470 1.018930320 0.181741130 C22 C 0.967933860 0.843027630 0.474377280 C23 C 0.817244820 0.961274790 0.328171950 C24 C 0.774641370 0.923400020 0.362757820 C25 C 0.782224450 0.977972550 0.218005710 C26 C 0.709684420 1.009452170 -0.001238730 C27 C 1.150796390 0.746385360 0.419912810 C28 C 0.357589060 0.890928250 0.839670880 C29 C 0.785936220 1.032724230 0.065836470 N1 N 0.959241090 0.743951810 0.317331320 N2 N 0.327797250 0.859027530 0.651460590 N3 N 0.668787560 0.971905340 0.035442240 H1 H 0.595783090 0.842523690 0.281513730 H2 H 0.901853450 0.728332070 0.263663770 H3 H 0.422347510 0.841163170 0.439050960 H4 H 0.272046310 0.843108400 0.596929790 H5 H 0.698313350 0.919846010 0.708334910 H6 H 0.748185700 0.781774880 0.266648690 H7 H 0.864447190 0.918072560 0.536529150 H8 H 0.598299730 0.899410650 0.121180130 H9 H 1.031587640 0.859109160 0.531980820 H10 H 0.878268320 0.979416280 0.383233700 H11 H 0.612154110 0.955698140 -0.017504480 H12 H 0.816704150 1.062309340 0.034337490 H13 H 0.322741280 0.898791040 0.926713010 H14 H 1.237430160 0.732117110 0.442652400 H15 H 0.194639250 0.859578950 0.783461720 H16 H 1.087412170 0.696895350 0.311008300 H17 H 0.676766990 1.019186110 -0.087549380 O1 O 1.195743430 0.805443600 0.534077870 O2 O 0.898047390 1.039083220 0.245154380 O3 O 0.548519060 0.923392250 0.876565360 #END data_TH1_02907 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 1/2-x,1/2+y,-z 4 -x,-y,+z _cell_length_a 23.1001 _cell_length_b 17.342 _cell_length_c 11.1042 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.689159240 0.832964020 0.604753570 C2 C 0.575567920 0.810788640 1.069223900 C3 C 0.857296690 0.913493160 0.717714240 C4 C 0.629436300 0.752767760 0.757320500 C5 C 0.602335990 0.749596340 0.870989930 C6 C 0.958592710 0.841248260 0.641023400 C7 C 0.752879470 0.920732960 0.716198900 C8 C 0.913771590 0.944366810 0.760207460 C9 C 0.603992120 0.813455770 0.949143030 C10 C 0.854658060 0.849244150 0.640462610 C11 C 0.546972100 0.678654100 1.017157510 C12 C 0.633125130 0.880705250 0.912310460 C13 C 0.661561990 0.904865610 0.549791180 C14 C 0.800865000 0.820461970 0.600713350 C15 C 0.692854950 0.951788130 0.747535090 C16 C 0.659601450 0.883903520 0.801404130 C17 C 0.613041670 0.981033740 0.400027750 C18 C 0.657611180 0.819367100 0.723778100 C19 C 0.636706440 0.910001770 0.437359570 C20 C 0.750837170 0.856174280 0.638624930 C21 C 0.589927020 1.120993650 0.437970150 C22 C 0.805421260 0.948747420 0.754899220 C23 C 0.640432880 1.038730670 0.590734020 C24 C 0.663554060 0.969450810 0.627318860 C25 C 0.614741580 1.045789040 0.476356170 C26 C 0.564430680 1.056251290 0.248767650 C27 C 0.964158920 0.902763550 0.715279570 C28 C 0.546948080 0.737958830 1.096526910 C29 C 0.564648170 1.120677540 0.317713930 N1 N 0.905781750 0.814669580 0.604024010 N2 N 0.573645420 0.683488270 0.907495060 N3 N 0.587736170 0.988155020 0.287513510 H1 H 0.687612210 0.783152080 0.544902690 H2 H 0.903792000 0.768705410 0.548745440 H3 H 0.627907250 0.703163620 0.697678500 H4 H 0.572517630 0.637862620 0.851432840 H5 H 0.633622160 0.928858820 0.974544840 H6 H 0.799302990 0.770846820 0.541097290 H7 H 0.694403470 1.001522360 0.807299880 H8 H 0.635176040 0.860375610 0.377762420 H9 H 0.808923020 0.998095700 0.814372070 H10 H 0.641058590 1.089644200 0.647352070 H11 H 0.586568060 0.941746320 0.233045140 H12 H 0.545865540 1.173698380 0.284497390 H13 H 0.525455530 0.732351480 1.182614300 H14 H 1.006557510 0.922404490 0.742961710 H15 H 0.525938770 0.624127520 1.035843230 H16 H 0.995516510 0.809622600 0.606734210 H17 H 0.545853450 1.054908880 0.159227550 O1 O 0.916978530 1.000309610 0.827600910 O2 O 0.591000510 1.178123660 0.503192470 O3 O 0.576544480 0.865845990 1.138664350 #END data_TH1_02908 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,1/2+z 3 1/2-x,+y,1/2+z 4 1/2+x,-y,+z _cell_length_a 29.5677 _cell_length_b 8.3336 _cell_length_c 11.7369 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.648045930 0.063501040 0.361370720 C2 C 0.526497930 0.545140340 0.544248680 C3 C 0.759264700 0.366232870 0.259477370 C4 C 0.597168080 0.162902170 0.526546690 C5 C 0.567764720 0.282596300 0.568050090 C6 C 0.847872150 0.298190640 0.324630430 C7 C 0.679952670 0.296970060 0.262769790 C8 C 0.795939880 0.475807100 0.221234890 C9 C 0.557461150 0.418147630 0.501388420 C10 C 0.768785330 0.230886700 0.327080650 C11 C 0.519938560 0.382608610 0.717801110 C12 C 0.576933930 0.432770250 0.392479590 C13 C 0.625770140 0.019576080 0.248149780 C14 C 0.733741780 0.127783740 0.362844880 C15 C 0.629551250 0.312890160 0.236473990 C16 C 0.605640300 0.316071460 0.351834850 C17 C 0.595019990 -0.153098180 0.103828770 C18 C 0.615704330 0.180537620 0.419644340 C19 C 0.615682350 -0.133100330 0.211164720 C20 C 0.689975030 0.161451430 0.330632690 C21 C 0.563037050 -0.038836790 -0.077968630 C22 C 0.714199190 0.397462940 0.227938430 C23 C 0.595542540 0.135272340 0.075508570 C24 C 0.615711440 0.155018900 0.180242770 C25 C 0.584823840 -0.019233790 0.035369330 C26 C 0.564400370 -0.328246610 -0.039589300 C27 C 0.841028300 0.430225030 0.259585320 C28 C 0.508640830 0.515794160 0.658100410 C29 C 0.553709340 -0.204700810 -0.109563760 N1 N 0.813167170 0.200465670 0.357987170 N2 N 0.548559070 0.268553320 0.675204970 N3 N 0.584436610 -0.305003440 0.064098680 H1 H 0.655800380 -0.041038020 0.413729270 H2 H 0.819902240 0.103552930 0.406361010 H3 H 0.604902190 0.058756820 0.578673290 H4 H 0.555980690 0.171467560 0.722759370 H5 H 0.568329510 0.538540470 0.343285020 H6 H 0.741449800 0.023641160 0.414998920 H7 H 0.621811260 0.417277800 0.184198740 H8 H 0.623413600 -0.237204420 0.263335530 H9 H 0.707989250 0.502602020 0.175858200 H10 H 0.587263910 0.235847480 0.020777900 H11 H 0.591762880 -0.400617400 0.113224410 H12 H 0.537874850 -0.226995180 -0.191109570 H13 H 0.485903650 0.603870810 0.694151490 H14 H 0.869193410 0.505177310 0.234587530 H15 H 0.507008760 0.358742790 0.802471060 H16 H 0.881116710 0.262425200 0.353926620 H17 H 0.557730650 -0.452236310 -0.061596270 O1 O 0.788326330 0.594439210 0.162288520 O2 O 0.553891130 0.076359390 -0.138933360 O3 O 0.517107100 0.664238190 0.487441560 #END data_TH1_02909 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,1/2+z 3 1/2-x,1/2+y,1/2+z 4 1/2+x,1/2-y,+z _cell_length_a 34.0146 _cell_length_b 10.8637 _cell_length_c 10.6585 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.652442400 0.173426750 0.726583360 C2 C 0.500635330 0.327737170 0.535220400 C3 C 0.709147430 0.072207280 0.379575320 C4 C 0.597322380 0.337591840 0.716391830 C5 C 0.560336190 0.371845480 0.667922710 C6 C 0.783400460 0.161726870 0.316962270 C7 C 0.654923070 0.063721320 0.525636850 C8 C 0.726930770 0.033433650 0.258407480 C9 C 0.539661210 0.292614580 0.586909340 C10 C 0.729164360 0.152296450 0.461390370 C11 C 0.507975140 0.519956100 0.653842730 C12 C 0.556417370 0.178450060 0.554785290 C13 C 0.643218940 0.049194020 0.786934780 C14 C 0.712022670 0.188443550 0.576064000 C15 C 0.614829510 0.025319850 0.577008490 C16 C 0.592513460 0.144867200 0.601997130 C17 C 0.642231130 -0.104824770 0.948511500 C18 C 0.612966650 0.225287840 0.683271050 C19 C 0.652958300 0.013751930 0.907021480 C20 C 0.675340690 0.144191010 0.606950380 C21 C 0.610408370 -0.311164740 0.911294130 C22 C 0.671699980 0.028535770 0.413754840 C23 C 0.612334890 -0.147021140 0.746376940 C24 C 0.622782570 -0.031326850 0.705719940 C25 C 0.621874710 -0.185901300 0.868582240 C26 C 0.641585240 -0.257745910 1.111643750 C27 C 0.765744940 0.085028460 0.234124550 C28 C 0.486578260 0.448127680 0.575577070 C29 C 0.622003210 -0.340123060 1.039581680 N1 N 0.766012040 0.195125990 0.427497450 N2 N 0.543776610 0.484148610 0.699345500 N3 N 0.651583180 -0.143345750 1.068720300 H1 H 0.668210300 0.235515230 0.789279860 H2 H 0.780282100 0.252422290 0.486181590 H3 H 0.613038810 0.399410700 0.778841970 H4 H 0.558622780 0.540698770 0.757321680 H5 H 0.539763090 0.119557140 0.492211650 H6 H 0.727717740 0.250286960 0.638543790 H7 H 0.599086730 -0.036670040 0.514398680 H8 H 0.668666750 0.075616170 0.969445390 H9 H 0.657058790 -0.032988210 0.348732000 H10 H 0.596657730 -0.211598530 0.687147960 H11 H 0.666150080 -0.085182590 1.125752590 H12 H 0.614514050 -0.429943440 1.076246320 H13 H 0.458344600 0.479058040 0.541160370 H14 H 0.780266030 0.060332900 0.147431850 H15 H 0.498013590 0.609638150 0.684854660 H16 H 0.812221740 0.200954540 0.300549610 H17 H 0.650440800 -0.277602020 1.207139780 O1 O 0.709944760 -0.036296060 0.185789970 O2 O 0.592662550 -0.383213250 0.843008110 O3 O 0.482155490 0.259957650 0.464422700 #END data_TH1_02910 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,+y,1/2-z 4 1/2-x,1/2-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,-y,1/2+z 8 1/2+x,1/2+y,1/2-z _cell_length_a 12.1143 _cell_length_b 13.1136 _cell_length_c 40.5545 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.315413220 0.031128810 0.600082030 C2 C 0.778158970 0.072184440 0.634234060 C3 C 0.313218000 0.189989410 0.506939050 C4 C 0.498779540 -0.052968040 0.618484720 C5 C 0.611054070 -0.039900700 0.626617430 C6 C 0.220845280 0.102801510 0.450651520 C7 C 0.357759450 0.178043350 0.564863970 C8 C 0.315335600 0.249134960 0.475661080 C9 C 0.659843130 0.057466790 0.625707030 C10 C 0.265777200 0.092106680 0.508309800 C11 C 0.784175310 -0.112578200 0.643643940 C12 C 0.594976140 0.141860460 0.616548050 C13 C 0.259478330 0.106518230 0.623437610 C14 C 0.264211230 0.036712290 0.538104710 C15 C 0.403617220 0.211901400 0.598202300 C16 C 0.485384780 0.129250440 0.608601230 C17 C 0.129425440 0.164372270 0.664021370 C18 C 0.437403510 0.031056190 0.609617300 C19 C 0.171573250 0.085810670 0.643897820 C20 C 0.309853810 0.079820580 0.565904060 C21 C 0.132604500 0.345981080 0.684362890 C22 C 0.359209170 0.231999160 0.535762360 C23 C 0.266118050 0.281336890 0.642088790 C24 C 0.307359090 0.204755630 0.622429610 C25 C 0.176347640 0.262530620 0.663254560 C26 C -0.001613430 0.220697670 0.704674050 C27 C 0.265125160 0.197185410 0.447653370 C28 C 0.836110780 -0.021121400 0.643266350 C29 C 0.039660920 0.316675540 0.705121740 N1 N 0.220584270 0.050962410 0.479904130 N2 N 0.675103050 -0.122813350 0.635632440 N3 N 0.041081350 0.146093040 0.684872770 H1 H 0.278440070 -0.044651130 0.600868550 H2 H 0.186681030 -0.019086400 0.480941500 H3 H 0.461919840 -0.128437620 0.619263980 H4 H 0.640024200 -0.192412830 0.636265310 H5 H 0.634984880 0.215785410 0.616084760 H6 H 0.227392410 -0.038772810 0.538899800 H7 H 0.440537230 0.287565320 0.597414430 H8 H 0.134759550 0.010321610 0.644673700 H9 H 0.395089700 0.307503180 0.533891730 H10 H 0.300382780 0.357698080 0.642071000 H11 H 0.007634260 0.075801660 0.685381320 H12 H 0.004057800 0.374032090 0.721063820 H13 H 0.922512840 -0.015511530 0.649732110 H14 H 0.264065520 0.236235410 0.424165170 H15 H 0.825854350 -0.182704190 0.650290760 H16 H 0.183191550 0.063007940 0.430125910 H17 H -0.070609610 0.197512860 0.719918470 O1 O 0.356337810 0.334570800 0.473960820 O2 O 0.172354060 0.432075510 0.684041970 O3 O 0.822222620 0.156449360 0.633578700 #END data_TH1_02911 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,1/2+z 3 1/2-x,1/2+y,1/2+z 4 1/2+x,1/2-y,+z _cell_length_a 30.0579 _cell_length_b 11.2207 _cell_length_c 11.0314 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.084877390 0.282060480 0.840067900 C2 C 0.259241430 0.123238010 0.996809890 C3 C 0.026497660 -0.056276050 0.744238630 C4 C 0.147033670 0.282085930 1.002663120 C5 C 0.189551510 0.241595020 1.037585190 C6 C -0.056619720 -0.124627100 0.832145960 C7 C 0.085486720 0.089598330 0.734709220 C8 C 0.008399340 -0.174186390 0.707429080 C9 C 0.214368160 0.166494350 0.960959060 C10 C 0.002410470 0.019686470 0.821708710 C11 C 0.248681860 0.237341630 1.184383640 C12 C 0.196158610 0.132213560 0.848729140 C13 C 0.094583570 0.338935320 0.717058990 C14 C 0.019891940 0.131312390 0.856009920 C15 C 0.130067630 0.143301730 0.696789920 C16 C 0.154665750 0.171641800 0.814497530 C17 C 0.093424690 0.490339660 0.563237370 C18 C 0.130093350 0.247035760 0.892294910 C19 C 0.081729080 0.451081400 0.680401010 C20 C 0.060953830 0.165035350 0.812554900 C21 C 0.130392230 0.456629460 0.361020910 C22 C 0.068371280 -0.019316260 0.701322610 C23 C 0.130523530 0.302061770 0.524843640 C24 C 0.119136190 0.263593810 0.639161860 C25 C 0.117867520 0.416199710 0.484774610 C26 C 0.091852360 0.643187900 0.410470650 C27 C -0.035192340 -0.201837090 0.757994000 C28 C 0.274256510 0.165044770 1.115020290 C29 C 0.115296940 0.576389860 0.330610010 N1 N -0.038788060 -0.016930750 0.863800570 N2 N 0.207553590 0.275158890 1.147988750 N3 N 0.081012060 0.602613580 0.523551620 H1 H 0.065933060 0.340223100 0.900132120 H2 H -0.055965900 0.037565460 0.919221820 H3 H 0.128151990 0.340018230 1.062465940 H4 H 0.189737200 0.328894870 1.202676400 H5 H 0.216096810 0.074330820 0.791822860 H6 H 0.001033900 0.189276050 0.915836820 H7 H 0.148981970 0.085219270 0.636821220 H8 H 0.062856750 0.508990500 0.740248970 H9 H 0.086077830 -0.079832420 0.641829080 H10 H 0.149314840 0.247143940 0.462280610 H11 H 0.063523290 0.655513430 0.579844380 H12 H 0.123353210 0.611009340 0.241780230 H13 H 0.306662370 0.136649650 1.146352940 H14 H -0.050179220 -0.286403910 0.734630840 H15 H 0.259275400 0.269315670 1.272421440 H16 H -0.089016070 -0.143611130 0.870573100 H17 H 0.080358530 0.732328320 0.389503960 O1 O 0.028893540 -0.241697780 0.639991870 O2 O 0.151680880 0.393300900 0.291253170 O3 O 0.281391610 0.057682970 0.931290340 #END data_TH1_02912 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,+z 3 1/4-x,1/4+y,1/4+z 4 1/4+x,1/4-y,1/4+z 5 +x,1/2+y,1/2+z 6 -x,1/2-y,1/2+z 7 1/4-x,3/4+y,3/4+z 8 1/4+x,3/4-y,3/4+z 9 1/2+x,+y,1/2+z 10 1/2-x,-y,1/2+z 11 3/4-x,1/4+y,3/4+z 12 3/4+x,1/4-y,3/4+z 13 1/2+x,1/2+y,+z 14 1/2-x,1/2-y,+z 15 3/4-x,3/4+y,1/4+z 16 3/4+x,3/4-y,1/4+z _cell_length_a 16.7166 _cell_length_b 46.0309 _cell_length_c 16.8392 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.395116120 0.887013890 0.492076190 C2 C 0.220615590 0.995346220 0.522248580 C3 C 0.621200360 0.919669270 0.406715330 C4 C 0.308147760 0.921520000 0.577542460 C5 C 0.266367210 0.948065600 0.582589080 C6 C 0.765171640 0.903808810 0.478102330 C7 C 0.477115180 0.916239120 0.401503000 C8 C 0.696894100 0.931755240 0.374153390 C9 C 0.264482260 0.967293390 0.517625120 C10 C 0.621701550 0.900627120 0.472111130 C11 C 0.185501910 0.981212790 0.658365790 C12 C 0.304945120 0.959671070 0.447367430 C13 C 0.357963110 0.873364910 0.418064660 C14 C 0.549563020 0.889293450 0.502490540 C15 C 0.392559320 0.922174120 0.371155840 C16 C 0.345756230 0.933772360 0.442335700 C17 C 0.295594770 0.836291120 0.339115760 C18 C 0.347171340 0.914657740 0.508009460 C19 C 0.328000110 0.845582880 0.412131550 C20 C 0.478456870 0.897135360 0.467201360 C21 C 0.259804250 0.845529640 0.195911060 C22 C 0.547582300 0.927278680 0.371930060 C23 C 0.324898960 0.883350550 0.281123880 C24 C 0.356553500 0.892456180 0.352339600 C25 C 0.293826270 0.855085900 0.273209270 C26 C 0.233176530 0.798848880 0.261131790 C27 C 0.768873110 0.922201340 0.415426370 C28 C 0.181330730 1.000657730 0.598140490 C29 C 0.229658520 0.815820210 0.195518520 N1 N 0.694241740 0.893178920 0.506220680 N2 N 0.226507690 0.955628690 0.651658560 N3 N 0.264980050 0.808487020 0.331147610 H1 H 0.396190880 0.872275540 0.542766890 H2 H 0.694460020 0.879550050 0.553007370 H3 H 0.309235510 0.906833650 0.628021000 H4 H 0.227939700 0.941838690 0.698069810 H5 H 0.302357380 0.974942730 0.398431960 H6 H 0.550604480 0.874612300 0.552981420 H7 H 0.391491350 0.936891350 0.320544210 H8 H 0.329084610 0.830907160 0.462633280 H9 H 0.549226490 0.941981540 0.321670500 H10 H 0.322661170 0.897289300 0.229284910 H11 H 0.266307520 0.795075180 0.378382740 H12 H 0.204137260 0.807562870 0.140984790 H13 H 0.148408390 1.020715110 0.605283870 H14 H 0.825926920 0.930238900 0.394578300 H15 H 0.156702090 0.984778440 0.715157940 H16 H 0.817991080 0.896472370 0.509505320 H17 H 0.211087540 0.776728930 0.261974030 O1 O 0.697707000 0.948393700 0.317193740 O2 O 0.257739130 0.861588580 0.137752370 O3 O 0.218287280 1.012406220 0.466270370 #END data_TH1_02913 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 13.2287 _cell_length_b 34.4508 _cell_length_c 15.4026 _cell_angle_alpha 90.0 _cell_angle_beta 55.5802 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.253367740 0.391094760 0.334578120 C2 C 0.300758360 0.372598100 0.684306940 C3 C -0.086005210 0.455131250 0.488725660 C4 C 0.385219280 0.397712800 0.409592820 C5 C 0.393212890 0.392796170 0.496415540 C6 C -0.106467940 0.523596650 0.403307420 C7 C 0.037520330 0.401195680 0.477530560 C8 C -0.205814860 0.475691330 0.546121750 C9 C 0.293396720 0.377913620 0.592214250 C10 C 0.015283420 0.469715040 0.393330660 C11 C 0.510084920 0.398132590 0.571509790 C12 C 0.185195590 0.367976320 0.600285230 C13 C 0.215987430 0.350491650 0.322928330 C14 C 0.128457000 0.449975000 0.339564420 C15 C 0.067560710 0.363533290 0.510777080 C16 C 0.177226940 0.372756750 0.515630230 C17 C 0.224948200 0.292002590 0.234005070 C18 C 0.278142630 0.387729380 0.419871380 C19 C 0.270907040 0.329234210 0.231317130 C20 C 0.138514820 0.416153330 0.381795750 C21 C 0.075214860 0.237504930 0.332585600 C22 C -0.072869360 0.420500440 0.529895780 C23 C 0.070308040 0.299153220 0.421108270 C24 C 0.115036590 0.335497590 0.418632550 C25 C 0.124478170 0.276730900 0.328786990 C26 C 0.235566250 0.233680770 0.143377470 C27 C -0.207362760 0.511151060 0.495276330 C28 C 0.417565040 0.383984170 0.665765860 C29 C 0.139317300 0.217304070 0.231826320 N1 N 0.002079320 0.503802570 0.353010560 N2 N 0.499564520 0.402558560 0.488715630 N3 N 0.278062410 0.269871500 0.143273870 H1 H 0.331255490 0.402650110 0.260717880 H2 H 0.074674020 0.514184790 0.284741110 H3 H 0.462778330 0.409222960 0.336009230 H4 H 0.570869410 0.413204420 0.420096190 H5 H 0.110004730 0.356598730 0.675096710 H6 H 0.206064120 0.461474180 0.265991890 H7 H -0.010212370 0.351998370 0.584528490 H8 H 0.348482510 0.340753810 0.157758470 H9 H -0.152566140 0.410035140 0.603470560 H10 H -0.006890710 0.286574150 0.492790570 H11 H 0.349941680 0.280856410 0.075542040 H12 H 0.107839110 0.188612770 0.229357440 H13 H 0.428709700 0.380827070 0.729770650 H14 H -0.291925500 0.527463370 0.533160390 H15 H 0.597503100 0.406736920 0.556259340 H16 H -0.105866790 0.549863290 0.364365760 H17 H 0.284322190 0.219120860 0.067825530 O1 O -0.295191350 0.463449710 0.629407110 O2 O -0.012325950 0.223683340 0.414437110 O3 O 0.214725670 0.359678690 0.768508670 #END data_TH1_02914 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 17.9274 _cell_length_b 13.4144 _cell_length_c 10.5598 _cell_angle_alpha 90.0 _cell_angle_beta 70.9333 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.808264030 0.079198180 0.427711550 C2 C 0.675766570 -0.132891720 0.929952690 C3 C 0.597191770 0.124068700 0.323568500 C4 C 0.792437490 0.061450740 0.679387620 C5 C 0.759149970 0.007945160 0.799614470 C6 C 0.556497650 0.311684300 0.253312060 C7 C 0.687271990 0.020069590 0.391818950 C8 C 0.523573590 0.134062800 0.288797780 C9 C 0.711186560 -0.075876810 0.803753010 C10 C 0.645595610 0.207115620 0.321297250 C11 C 0.741712300 -0.013211660 1.033697960 C12 C 0.696821100 -0.105696800 0.686051160 C13 C 0.851442890 -0.003054500 0.331582150 C14 C 0.715281880 0.196771000 0.354435600 C15 C 0.719812100 -0.075468790 0.432702900 C16 C 0.729257530 -0.053563250 0.568621100 C17 C 0.959775310 -0.082814850 0.165518580 C18 C 0.777322410 0.030477630 0.565831220 C19 C 0.928740290 -0.000213120 0.248598890 C20 C 0.735358210 0.104069880 0.389133210 C21 C 0.944666340 -0.254530840 0.080037470 C22 C 0.619280320 0.030306010 0.359439640 C23 C 0.833811620 -0.167668690 0.253089050 C24 C 0.803420240 -0.087115200 0.334239500 C25 C 0.912587300 -0.166985520 0.167199460 C26 C 1.069045960 -0.161296710 -0.000843560 C27 C 0.507382590 0.234919780 0.253508360 C28 C 0.695110440 -0.094387630 1.044499180 C29 C 1.026880350 -0.244476520 -0.004078670 N1 N 0.623703670 0.299293630 0.285960840 N2 N 0.773167090 0.037128250 0.915611600 N3 N 1.037275390 -0.082350930 0.080880980 H1 H 0.845339690 0.144036640 0.425621070 H2 H 0.658426350 0.358614360 0.284400310 H3 H 0.829369010 0.126040700 0.677262500 H4 H 0.807500140 0.097130160 0.912422190 H5 H 0.659645580 -0.170516650 0.692550030 H6 H 0.752230110 0.261334130 0.352367440 H7 H 0.682787240 -0.140204470 0.434793480 H8 H 0.965652990 0.064385170 0.246534380 H9 H 0.580759840 -0.032145580 0.360220800 H10 H 0.799027740 -0.233569940 0.252025440 H11 H 1.070932970 -0.022045850 0.079840310 H12 H 1.053696940 -0.305694180 -0.069853750 H13 H 0.671103010 -0.132611520 1.139352050 H14 H 0.454636370 0.247121260 0.227201540 H15 H 0.756735800 0.016468130 1.117665570 H16 H 0.545448860 0.387106900 0.227380240 H17 H 1.130176030 -0.152477570 -0.062586950 O1 O 0.480577540 0.062563090 0.290219330 O2 O 0.904465940 -0.328600750 0.080019660 O3 O 0.633770160 -0.206149900 0.935614670 #END data_TH1_02915 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 44.8368 _cell_length_b 11.5104 _cell_length_c 13.3613 _cell_angle_alpha 90.0 _cell_angle_beta 75.7612 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.345417640 0.565079930 0.976160450 C2 C 0.435075380 0.251349200 0.728065160 C3 C 0.262132100 0.421501490 0.920186620 C4 C 0.391789900 0.426376240 0.961224850 C5 C 0.413205520 0.350696490 0.898452430 C6 C 0.211713820 0.367864740 1.082202540 C7 C 0.313970110 0.495075120 0.862145060 C8 C 0.234163160 0.372261400 0.895201350 C9 C 0.412607740 0.330960130 0.795004430 C10 C 0.263313920 0.440882520 1.023148930 C11 C 0.456243790 0.220662640 0.878787680 C12 C 0.390300680 0.387864410 0.754893020 C13 C 0.350070070 0.676304340 0.911804190 C14 C 0.289954380 0.487632950 1.045944990 C15 C 0.343821420 0.530072390 0.785201660 C16 C 0.369380100 0.461753520 0.816046050 C17 C 0.358619890 0.879849040 0.876797120 C18 C 0.370233380 0.480818290 0.919805130 C19 C 0.354707150 0.785872840 0.946510460 C20 C 0.314854720 0.514116490 0.965878150 C21 C 0.361906820 0.960590760 0.699046290 C22 C 0.287948670 0.449444160 0.840041530 C23 C 0.353030440 0.749173880 0.740107400 C24 C 0.349205580 0.657350680 0.808039880 C25 C 0.357809520 0.862160800 0.773267220 C26 C 0.367189690 1.083996950 0.843452770 C27 C 0.209073220 0.347113270 0.984971700 C28 C 0.456924680 0.197906430 0.778794460 C29 C 0.366660250 1.072948380 0.742983090 N1 N 0.237872140 0.413294690 1.101856570 N2 N 0.435179860 0.294553300 0.937719060 N3 N 0.363323800 0.991138470 0.909211440 H1 H 0.346085950 0.579750570 1.056210940 H2 H 0.238768110 0.427235660 1.175472310 H3 H 0.392446920 0.441010890 1.040965990 H4 H 0.435564200 0.308797980 1.011760970 H5 H 0.390447090 0.370823640 0.674983110 H6 H 0.290630540 0.502260550 1.125669680 H7 H 0.343152670 0.515416280 0.705274580 H8 H 0.355369540 0.800457350 1.026253480 H9 H 0.286308420 0.433495980 0.761615560 H10 H 0.352525390 0.738442740 0.659939730 H11 H 0.363894910 1.003595140 0.983324460 H12 H 0.369788050 1.148100440 0.692889640 H13 H 0.473879100 0.139012080 0.734188330 H14 H 0.188069780 0.311092570 0.971938340 H15 H 0.472287460 0.181801960 0.917777490 H16 H 0.193325590 0.349746950 1.149832580 H17 H 0.370691720 1.166737020 0.877463750 O1 O 0.232685430 0.354695800 0.805934730 O2 O 0.361265620 0.946955890 0.608484780 O3 O 0.434923580 0.232975800 0.637696910 #END data_TH1_02916 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,1/2-z 3 -x,1/2+y,-z 4 1/2-x,-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,1/2+z 7 +x,1/2-y,+z 8 1/2+x,+y,1/2-z _cell_length_a 11.5687 _cell_length_b 36.91 _cell_length_c 14.183 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.827511540 0.101637160 0.117286190 C2 C 0.662432210 -0.039377590 -0.002705350 C3 C 0.504786450 0.160135990 0.123544320 C4 C 0.819952090 0.032195380 0.142763000 C5 C 0.778101350 -0.001597620 0.111393810 C6 C 0.438348840 0.200324670 0.280873560 C7 C 0.644517570 0.121459330 0.046856220 C8 C 0.392356920 0.179634910 0.120787300 C9 C 0.707073580 -0.003893110 0.031044730 C10 C 0.576596520 0.161794180 0.203535750 C11 C 0.767030630 -0.066241950 0.130588510 C12 C 0.678255530 0.028056070 -0.017729300 C13 C 0.886473170 0.116168020 0.028638940 C14 C 0.683040600 0.143200290 0.205370120 C15 C 0.696357800 0.098130060 -0.031421620 C16 C 0.719018610 0.061061690 0.012786720 C17 C 1.038461560 0.142357940 -0.064380400 C18 C 0.790282800 0.062988550 0.093576530 C19 C 0.996838770 0.129994460 0.023343220 C20 C 0.715820540 0.123351250 0.127628230 C21 C 1.011393100 0.153576520 -0.238295630 C22 C 0.540658170 0.139626060 0.045190400 C23 C 0.856034700 0.126348800 -0.137748770 C24 C 0.815263850 0.114271140 -0.052188350 C25 C 0.968439640 0.140620920 -0.145408100 C26 C 1.191827570 0.168622980 -0.156197680 C27 C 0.365306510 0.199855410 0.206251020 C28 C 0.698449250 -0.070332890 0.053926780 C29 C 1.129002340 0.167719660 -0.236745940 N1 N 0.541062110 0.181998950 0.280538760 N2 N 0.806293310 -0.033084060 0.159261300 N3 N 1.149038700 0.156420080 -0.072131110 H1 H 0.882486250 0.103107380 0.179626450 H2 H 0.592581180 0.183148170 0.337699570 H3 H 0.874710310 0.033672080 0.204856890 H4 H 0.857121750 -0.031377820 0.216738330 H5 H 0.623411930 0.025375350 -0.079305610 H6 H 0.737827610 0.144656870 0.267450400 H7 H 0.641458550 0.096662180 -0.093663150 H8 H 1.051572650 0.131457330 0.085453590 H9 H 0.483424500 0.138895920 -0.015295020 H10 H 0.804294600 0.125385190 -0.201420560 H11 H 1.198991490 0.157637590 -0.014062090 H12 H 1.165292270 0.177582750 -0.302168240 H13 H 0.668782220 -0.096935880 0.033033530 H14 H 0.284635050 0.214635060 0.208676440 H15 H 0.794686680 -0.088915030 0.173509900 H16 H 0.419734060 0.215189080 0.344949620 H17 H 1.279319010 0.179029030 -0.153671930 O1 O 0.328518730 0.178517350 0.051719010 O2 O 0.951661250 0.152301600 -0.309748130 O3 O 0.600369800 -0.041942210 -0.072584430 #END data_TH1_02917 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,1/2+y,1/2-z 4 1/2-x,-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,1/2-y,1/2+z 8 1/2+x,+y,1/2-z _cell_length_a 22.2274 _cell_length_b 18.8504 _cell_length_c 15.9087 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.674128080 0.470499160 0.803401960 C2 C 0.914045540 0.532679350 0.926285170 C3 C 0.626604820 0.675250280 0.702114630 C4 C 0.787271310 0.438107060 0.809735870 C5 C 0.844921780 0.454962410 0.840856130 C6 C 0.581846760 0.689634560 0.539323940 C7 C 0.663769520 0.599760860 0.813264070 C8 C 0.611139750 0.747463410 0.671315450 C9 C 0.853463010 0.514382410 0.893085380 C10 C 0.618945620 0.615206870 0.650625100 C11 C 0.950528590 0.428228530 0.849629500 C12 C 0.803597880 0.556888820 0.913912000 C13 C 0.637187760 0.466438250 0.884234620 C14 C 0.633750300 0.546979230 0.680487470 C15 C 0.688714160 0.580623810 0.899821100 C16 C 0.747298750 0.540520620 0.883593870 C17 C 0.568405940 0.416380150 0.984392550 C18 C 0.739338630 0.480695320 0.831204790 C19 C 0.599413690 0.411893230 0.907254880 C20 C 0.655858430 0.539903230 0.760913110 C21 C 0.543414650 0.480972060 1.118662750 C22 C 0.649293420 0.666310570 0.784013180 C23 C 0.614792270 0.530542080 1.011920570 C24 C 0.645090140 0.526255380 0.936654480 C25 C 0.575875240 0.475652000 1.037174970 C26 C 0.499387380 0.365274110 1.083821660 C27 C 0.588124140 0.749509300 0.585564140 C28 C 0.961815880 0.484553630 0.900082410 C29 C 0.504553380 0.420748500 1.137446200 N1 N 0.596610450 0.624171140 0.570055920 N2 N 0.894081300 0.413239950 0.820451790 N3 N 0.530072980 0.362447500 1.009407000 H1 H 0.668014330 0.424337210 0.762980310 H2 H 0.591165460 0.581134720 0.533322520 H3 H 0.781162070 0.392132430 0.769468990 H4 H 0.887866570 0.370751350 0.783067280 H5 H 0.811667240 0.602256760 0.954235590 H6 H 0.627668170 0.500983230 0.640246750 H7 H 0.694819830 0.626719160 0.940176140 H8 H 0.593330900 0.365922040 0.866974680 H9 H 0.654662300 0.713585150 0.822076830 H10 H 0.619563720 0.575450680 1.053954850 H11 H 0.524795560 0.320086470 0.971540990 H12 H 0.479671550 0.421429840 1.195864810 H13 H 1.006980340 0.495009870 0.922137890 H14 H 0.576049560 0.800538230 0.559461550 H15 H 0.985429900 0.391894500 0.829518070 H16 H 0.564828420 0.690105770 0.475525630 H17 H 0.470747490 0.320071180 1.096698980 O1 O 0.617509800 0.800472470 0.715235590 O2 O 0.549310670 0.532220660 1.165545700 O3 O 0.922418480 0.584272830 0.971883750 #END data_TH1_02918 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,1/2+y,1/2-z 4 1/2-x,-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,1/2-y,1/2+z 8 1/2+x,+y,1/2-z _cell_length_a 23.6191 _cell_length_b 16.0654 _cell_length_c 26.6171 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.700270120 0.370275990 0.751426550 C2 C 0.589062290 0.077952790 0.670153020 C3 C 0.861937210 0.263734270 0.790814060 C4 C 0.644036000 0.300758890 0.679195900 C5 C 0.617435170 0.228398840 0.660714690 C6 C 0.963242800 0.336958360 0.760264060 C7 C 0.759685640 0.264745330 0.792084290 C8 C 0.916115100 0.223617770 0.805767640 C9 C 0.616984080 0.154642440 0.689250190 C10 C 0.861438240 0.337065590 0.761883140 C11 C 0.565194170 0.159655400 0.595193630 C12 C 0.643497700 0.154017690 0.736594730 C13 C 0.671241030 0.381236380 0.802286100 C14 C 0.809812930 0.374580790 0.747923980 C15 C 0.700035860 0.234742990 0.804906260 C16 C 0.669482760 0.224580940 0.754691700 C17 C 0.621815830 0.453051690 0.868143550 C18 C 0.669626730 0.298242670 0.725656750 C19 C 0.647009130 0.453382710 0.820118680 C20 C 0.759779340 0.338382330 0.763026790 C21 C 0.594943500 0.379066480 0.948179270 C22 C 0.810113300 0.228218840 0.805675510 C23 C 0.646486780 0.307412990 0.878227550 C24 C 0.671097530 0.307621400 0.831364640 C25 C 0.621383980 0.380165930 0.897482280 C26 C 0.572333490 0.526184040 0.933620000 C27 C 0.966690540 0.266481370 0.788022490 C28 C 0.563236060 0.086768060 0.620708110 C29 C 0.570476810 0.458268680 0.963724990 N1 N 0.912505700 0.371870880 0.747312210 N2 N 0.591320180 0.228820030 0.614131030 N3 N 0.597084650 0.524556730 0.887192840 H1 H 0.700370510 0.427089630 0.729006960 H2 H 0.912049020 0.424343120 0.726613220 H3 H 0.644147320 0.357361850 0.656875830 H4 H 0.591697080 0.281661640 0.593775940 H5 H 0.642416690 0.096265220 0.757632910 H6 H 0.809892310 0.431171590 0.725592500 H7 H 0.699939430 0.178013130 0.827290010 H8 H 0.647119700 0.509964280 0.797778850 H9 H 0.811937750 0.171768190 0.827925650 H10 H 0.645459000 0.252339520 0.901739410 H11 H 0.597442740 0.576638100 0.866135750 H12 H 0.550588820 0.461540500 1.000273050 H13 H 0.542240380 0.033131050 0.604710080 H14 H 1.007479070 0.240375800 0.797656070 H15 H 0.546246700 0.167390910 0.558429510 H16 H 1.000341310 0.369665320 0.746748690 H17 H 0.554388710 0.585544080 0.944522620 O1 O 0.917438030 0.159660010 0.830970080 O2 O 0.594149960 0.316155900 0.974341050 O3 O 0.588228500 0.013030080 0.694457060 #END data_TH1_02919 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 47.3889 _cell_length_b 16.3184 _cell_length_c 12.5184 _cell_angle_alpha 90.0 _cell_angle_beta 83.9243 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.345265720 1.244949380 0.545819560 C2 C 0.453849540 1.328286130 0.691402620 C3 C 0.300066150 1.470957750 0.618722690 C4 C 0.400000560 1.252509150 0.507938390 C5 C 0.425982720 1.273522980 0.546215950 C6 C 0.271269750 1.550591860 0.465768650 C7 C 0.328880600 1.357406200 0.666787260 C8 C 0.284928700 1.548646420 0.649436360 C9 C 0.426578990 1.305907100 0.650161080 C10 C 0.299961450 1.437935220 0.514898580 C11 C 0.476868710 1.282413220 0.516830820 C12 C 0.400842680 1.317090880 0.715596690 C13 C 0.332385070 1.186783050 0.633392330 C14 C 0.314384530 1.364218150 0.486656300 C15 C 0.345789060 1.304707240 0.738253600 C16 C 0.375464080 1.296619160 0.678370730 C17 C 0.310184310 1.064119290 0.707453370 C18 C 0.375162920 1.264147200 0.573826470 C19 C 0.321330520 1.110241750 0.617481520 C20 C 0.328606410 1.324902440 0.562248510 C21 C 0.298636740 1.047622710 0.907510960 C22 C 0.314790700 1.429359670 0.694210590 C23 C 0.321775600 1.174106270 0.825689350 C24 C 0.332662100 1.219210770 0.737971010 C25 C 0.310331410 1.095694620 0.812021290 C26 C 0.287942300 0.940755730 0.779897420 C27 C 0.270533060 1.585611450 0.564118030 C28 C 0.478925430 1.313792990 0.615872020 C29 C 0.287434990 0.967506040 0.882504650 N1 N 0.285453260 1.479011780 0.440781300 N2 N 0.451343340 1.262604000 0.481994820 N3 N 0.298905440 0.986939380 0.694249940 H1 H 0.345046330 1.219902700 0.465150130 H2 H 0.285406080 1.455271930 0.366539620 H3 H 0.399772440 1.227561420 0.427589620 H4 H 0.450866570 1.239427600 0.407644830 H5 H 0.402020990 1.342153740 0.795194810 H6 H 0.314171890 1.339246970 0.406313010 H7 H 0.346008090 1.329722270 0.818797780 H8 H 0.321113520 1.085313600 0.537117530 H9 H 0.314464390 1.456372720 0.773441570 H10 H 0.321572690 1.196673020 0.907209920 H11 H 0.298821720 0.964467250 0.619356050 H12 H 0.278612370 0.929519860 0.948566030 H13 H 0.499436310 1.328855110 0.641087300 H14 H 0.259125900 1.642289410 0.581414970 H15 H 0.495256960 1.271214220 0.459637000 H16 H 0.260705710 1.577146270 0.401390490 H17 H 0.279721480 0.881431960 0.759757680 O1 O 0.284775950 1.578435980 0.739533540 O2 O 0.298562760 1.074088930 0.999325090 O3 O 0.454812970 1.356626750 0.781773270 #END data_TH1_02920 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 1/2-x,1/2+y,-z 4 -x,-y,+z _cell_length_a 19.8441 _cell_length_b 15.8928 _cell_length_c 10.8142 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.316185970 0.827669580 0.995406450 C2 C 0.412570290 0.950823910 0.522586510 C3 C 0.495386610 0.701609230 1.124522120 C4 C 0.331491700 0.951617820 0.842480810 C5 C 0.355590120 0.979172470 0.726702270 C6 C 0.547771990 0.732178220 1.359433920 C7 C 0.410452320 0.729400700 0.969838170 C8 C 0.557324350 0.655889110 1.162936090 C9 C 0.386963670 0.922495580 0.644925510 C10 C 0.463594090 0.759145000 1.204436770 C11 C 0.371610090 1.091161780 0.580061860 C12 C 0.394006080 0.837734310 0.680272010 C13 C 0.270083340 0.754970660 0.958211010 C14 C 0.404875930 0.802139290 1.167049360 C15 C 0.373993280 0.721652130 0.845944780 C16 C 0.370519050 0.810729480 0.793236890 C17 C 0.168766330 0.672411920 0.953336780 C18 C 0.339104730 0.868294220 0.874491270 C19 C 0.204565420 0.743212000 0.996446330 C20 C 0.379017600 0.787013200 1.050991790 C21 C 0.162169110 0.539656320 0.826371040 C22 C 0.467756800 0.687492250 1.006488260 C23 C 0.266439720 0.628278490 0.835017400 C24 C 0.301458290 0.697341520 0.877003090 C25 C 0.199417930 0.614546580 0.872441840 C26 C 0.066794610 0.590675220 0.949811730 C27 C 0.580779330 0.676094850 1.287152140 C28 C 0.402227010 1.039956860 0.497193160 C29 C 0.093280530 0.532680250 0.871965720 N1 N 0.490903310 0.772909190 1.320536970 N2 N 0.348745430 1.062552170 0.691676110 N3 N 0.102805950 0.658729750 0.990018090 H1 H 0.291956210 0.872112670 1.058062290 H2 H 0.468071520 0.814103780 1.377568040 H3 H 0.307355840 0.995866180 0.904919970 H4 H 0.326284210 1.102997580 0.750337430 H5 H 0.418390190 0.795689360 0.615251510 H6 H 0.380724230 0.846413770 1.229428030 H7 H 0.398191330 0.677278010 0.783387410 H8 H 0.180447080 0.787489660 1.058863410 H9 H 0.493420260 0.642816580 0.947164070 H10 H 0.288596730 0.582575000 0.772701050 H11 H 0.080973690 0.700214530 1.047906380 H12 H 0.063498450 0.479505290 0.841818440 H13 H 0.419772720 1.064490270 0.409638190 H14 H 0.625659390 0.644893300 1.320580250 H15 H 0.363475310 1.157528060 0.562826060 H16 H 0.564435260 0.747989320 1.451941840 H17 H 0.015724970 0.586549650 0.984649790 O1 O 0.585791710 0.605499280 1.094590580 O2 O 0.188013180 0.488469830 0.755829930 O3 O 0.440086810 0.902385030 0.450013990 #END data_TH1_02921 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 1/2-x,1/2+y,-z 4 -x,-y,+z _cell_length_a 13.5029 _cell_length_b 29.6826 _cell_length_c 11.3226 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.638188370 0.764112100 0.779312140 C2 C 0.435060480 0.784667870 0.331242550 C3 C 0.490430890 0.645506710 0.911330230 C4 C 0.647030280 0.774623060 0.552484410 C5 C 0.594981070 0.779533480 0.445297430 C6 C 0.596818480 0.571523270 0.994373080 C7 C 0.489546170 0.720360310 0.827670590 C8 C 0.434628520 0.605753010 0.955585890 C9 C 0.490753210 0.779511950 0.443733650 C10 C 0.594659670 0.646047310 0.911076300 C11 C 0.597345230 0.789269280 0.234456050 C12 C 0.438988360 0.774508920 0.550802730 C13 C 0.593853890 0.801972090 0.853858190 C14 C 0.646811940 0.683929140 0.868920800 C15 C 0.445534500 0.763956490 0.778817100 C16 C 0.489664470 0.769710490 0.655500200 C17 C 0.593667960 0.866632650 0.981323810 C18 C 0.594337630 0.769792410 0.655839210 C19 C 0.646137610 0.833798500 0.916646440 C20 C 0.594218880 0.720468920 0.827908910 C21 C 0.433301840 0.901403990 1.049711970 C22 C 0.438769230 0.683358380 0.868853090 C23 C 0.438093650 0.833982120 0.916802190 C24 C 0.489180020 0.801908760 0.853631100 C25 C 0.489435710 0.866946830 0.981838150 C26 C 0.595203620 0.931379980 1.108992980 C27 C 0.496711830 0.568831540 0.997049360 C28 C 0.497245660 0.789533780 0.226806430 C29 C 0.495075310 0.933568820 1.113209950 N1 N 0.645296940 0.608747070 0.952929300 N2 N 0.645721490 0.784452490 0.339788200 N3 N 0.643993880 0.899112650 1.045418470 H1 H 0.718948100 0.764175260 0.779518650 H2 H 0.719874630 0.609207090 0.952667700 H3 H 0.727472840 0.774682740 0.552729130 H4 H 0.720298080 0.784455730 0.341113450 H5 H 0.358786610 0.774625470 0.546616310 H6 H 0.727254580 0.684007080 0.869109310 H7 H 0.364896910 0.763889810 0.778609140 H8 H 0.726580270 0.833850120 0.916839840 H9 H 0.358563570 0.681888640 0.870231610 H10 H 0.357876160 0.835136640 0.919008900 H11 H 0.718574950 0.898824050 1.044926290 H12 H 0.458643930 0.959506410 1.164329950 H13 H 0.461147410 0.793405900 0.142141750 H14 H 0.460532060 0.538909890 1.030362550 H15 H 0.644757540 0.792845730 0.157859970 H16 H 0.644156360 0.544443520 1.024791280 H17 H 0.642313900 0.954974540 1.155571180 O1 O 0.343760140 0.604626850 0.956505120 O2 O 0.342424780 0.902235230 1.051305180 O3 O 0.344195050 0.784719760 0.328034150 #END data_TH1_02922 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,-z _cell_length_a 34.3413 _cell_length_b 10.7479 _cell_length_c 13.0044 _cell_angle_alpha 90.0 _cell_angle_beta 49.9445 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.104080930 0.773462110 0.149250420 C2 C 0.205596940 0.599127580 -0.392071390 C3 C -0.036587750 0.904442240 0.256106010 C4 C 0.152127890 0.598102390 -0.028455840 C5 C 0.176512190 0.559092050 -0.160928530 C6 C -0.130587610 0.831670000 0.494775130 C7 C 0.055157390 0.895006630 0.107104660 C8 C -0.083543460 0.953249510 0.286504590 C9 C 0.179970350 0.639232820 -0.252118230 C10 C -0.039206000 0.823269410 0.345321880 C11 C 0.221318140 0.400636850 -0.331128140 C12 C 0.158719160 0.759131700 -0.209291850 C13 C 0.132585080 0.893707840 0.125376810 C14 C 0.005567650 0.777571270 0.315484000 C15 C 0.109957660 0.923369120 -0.017341090 C16 C 0.134904160 0.797362710 -0.080035490 C17 C 0.178906700 1.040221620 0.149952170 C18 C 0.131696900 0.715967350 0.010533960 C19 C 0.153757360 0.924971350 0.182744800 C20 C 0.051994520 0.813552980 0.197566660 C21 C 0.208797760 1.244008230 0.024631890 C22 C 0.011417610 0.939520080 0.136395810 C23 C 0.160355930 1.087647380 0.002977510 C24 C 0.135793250 0.975204290 0.034871480 C25 C 0.182372070 1.122225700 0.059970570 C26 C 0.225231900 1.185613000 0.176072490 C27 C -0.130735580 0.909929790 0.413393300 C28 C 0.225949300 0.473037860 -0.423729720 C29 C 0.229912010 1.268662220 0.090357870 N1 N -0.086502720 0.788910640 0.463049310 N2 N 0.197450540 0.441142790 -0.203351900 N3 N 0.200604730 1.074507050 0.205893090 H1 H 0.101615430 0.710619390 0.219086460 H2 H -0.088286730 0.730821500 0.526741450 H3 H 0.149662270 0.535534430 0.041139420 H4 H 0.194929520 0.383952200 -0.137932790 H5 H 0.162010340 0.818579630 -0.281892730 H6 H 0.003130330 0.714972970 0.385015800 H7 H 0.112415960 0.986112740 -0.087068810 H8 H 0.151291820 0.862357530 0.252309990 H9 H 0.012140360 1.002130590 0.069833770 H10 H 0.163674770 1.152833100 -0.065914630 H11 H 0.198079190 1.015687670 0.270254280 H12 H 0.249619220 1.355809370 0.068807570 H13 H 0.245048090 0.438304980 -0.524029010 H14 H -0.166258520 0.942123470 0.441303570 H15 H 0.236197290 0.306756580 -0.352797630 H16 H -0.165257240 0.798495160 0.589403630 H17 H 0.240664860 1.202294950 0.225836620 O1 O -0.082057620 1.024079490 0.209995560 O2 O 0.212210720 1.316802580 -0.053571980 O3 O 0.208989360 0.667612840 -0.473061180 #END data_TH1_02923 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,+z 3 1/4-x,1/4+y,1/4+z 4 1/4+x,1/4-y,1/4+z 5 +x,1/2+y,1/2+z 6 -x,1/2-y,1/2+z 7 1/4-x,3/4+y,3/4+z 8 1/4+x,3/4-y,3/4+z 9 1/2+x,+y,1/2+z 10 1/2-x,-y,1/2+z 11 3/4-x,1/4+y,3/4+z 12 3/4+x,1/4-y,3/4+z 13 1/2+x,1/2+y,+z 14 1/2-x,1/2-y,+z 15 3/4-x,3/4+y,1/4+z 16 3/4+x,3/4-y,1/4+z _cell_length_a 18.9911 _cell_length_b 33.6945 _cell_length_c 21.2699 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.285262100 0.598212960 0.432522810 C2 C 0.529271560 0.701201350 0.448670060 C3 C 0.204676770 0.610656740 0.621116900 C4 C 0.358086990 0.656507210 0.387017470 C5 C 0.418025020 0.680955190 0.392545030 C6 C 0.063885900 0.629266140 0.643568800 C7 C 0.298456940 0.597664010 0.547220390 C8 C 0.180520120 0.614476810 0.687342710 C9 C 0.465879460 0.675604170 0.442358570 C10 C 0.157836140 0.616261090 0.570610180 C11 C 0.488349000 0.734832060 0.353085090 C12 C 0.453114090 0.645461730 0.486712360 C13 C 0.318028920 0.556807810 0.432957290 C14 C 0.181315620 0.612559520 0.507995790 C15 C 0.372899890 0.587714110 0.525037480 C16 C 0.394641020 0.621573440 0.481393690 C17 C 0.339588770 0.490250530 0.397472220 C18 C 0.347002260 0.627259560 0.431140630 C19 C 0.304802140 0.526946280 0.390363000 C20 C 0.250872700 0.603365140 0.496930900 C21 C 0.424130320 0.445592180 0.455280530 C22 C 0.275446430 0.601287020 0.608302600 C23 C 0.399558490 0.515247610 0.490074280 C24 C 0.365651840 0.551081650 0.483211270 C25 C 0.387137000 0.484161180 0.447306170 C26 C 0.360384700 0.423690670 0.361117870 C27 C 0.106162600 0.624257910 0.694235720 C28 C 0.536391100 0.731259500 0.399807010 C29 C 0.406686660 0.415898170 0.407951950 N1 N 0.088222670 0.625480680 0.583367460 N2 N 0.430717170 0.710648840 0.348976400 N3 N 0.327464290 0.459602520 0.355460480 H1 H 0.248523090 0.602615330 0.393742620 H2 H 0.054798090 0.629477510 0.547156500 H3 H 0.321477760 0.660883020 0.348397870 H4 H 0.396404320 0.714426230 0.313373760 H5 H 0.490943340 0.642106870 0.524504730 H6 H 0.144739730 0.616942100 0.469352860 H7 H 0.409580540 0.583320650 0.563761780 H8 H 0.268200660 0.531340210 0.351742690 H9 H 0.310174870 0.597155090 0.648215340 H10 H 0.436451480 0.509618650 0.527926150 H11 H 0.293420530 0.464024840 0.319838250 H12 H 0.431876120 0.387181380 0.411164000 H13 H 0.581447980 0.750852350 0.401772150 H14 H 0.085331610 0.627456010 0.741289030 H15 H 0.492757050 0.756974050 0.316375490 H16 H 0.008526540 0.636538280 0.647759990 H17 H 0.346772030 0.402008690 0.325537770 O1 O 0.220549710 0.609713520 0.732020640 O2 O 0.465757670 0.439696690 0.498429270 O3 O 0.571602380 0.697013720 0.491774020 #END data_TH1_02924 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,+y,1/2-z 4 1/2-x,1/2-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,-y,1/2+z 8 1/2+x,1/2+y,1/2-z _cell_length_a 31.6746 _cell_length_b 13.4581 _cell_length_c 12.2145 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.124131800 0.624057430 0.498434580 C2 C 0.229519270 0.861957640 0.212005660 C3 C 0.001092270 0.723640660 0.394083380 C4 C 0.185231290 0.634016530 0.357954260 C5 C 0.210199620 0.694345720 0.289289090 C6 C -0.062170890 0.589227090 0.337209390 C7 C 0.072353360 0.753970110 0.456035980 C8 C -0.040580670 0.763230270 0.358867150 C9 C 0.203387080 0.797585570 0.284106310 C10 C 0.008689890 0.620688000 0.398835640 C11 C 0.266566770 0.709385540 0.158426250 C12 C 0.171246240 0.839966210 0.348495970 C13 C 0.129732330 0.674909010 0.609303390 C14 C 0.048326460 0.583973320 0.432365130 C15 C 0.110897390 0.814685980 0.490334260 C16 C 0.146845130 0.781200080 0.415556660 C17 C 0.144454470 0.687003090 0.801701610 C18 C 0.154017420 0.677621750 0.420002210 C19 C 0.140567540 0.629029560 0.706077780 C20 C 0.079567680 0.650407520 0.460454350 C21 C 0.141391320 0.852111840 0.898810660 C22 C 0.033647280 0.789669320 0.423295950 C23 C 0.126356740 0.834951360 0.698374770 C24 C 0.122546560 0.778486370 0.604965450 C25 C 0.137385730 0.790213160 0.798502260 C26 C 0.159307100 0.697407310 0.994447660 C27 C -0.071539060 0.687252940 0.330849000 C28 C 0.261663790 0.809043380 0.149632420 C29 C 0.152945990 0.796901070 0.996991450 N1 N -0.023408280 0.555890580 0.370034360 N2 N 0.241845920 0.652846430 0.225809080 N3 N 0.155299820 0.643180190 0.900357050 H1 H 0.129678410 0.544146130 0.501826180 H2 H -0.017902720 0.482254650 0.373496660 H3 H 0.190744740 0.554415400 0.361354490 H4 H 0.246663590 0.578958940 0.229641390 H5 H 0.166796130 0.919652140 0.342647650 H6 H 0.053865710 0.504381700 0.435755600 H7 H 0.105357090 0.894475400 0.486940760 H8 H 0.146087460 0.549429230 0.709429410 H9 H 0.026795490 0.868477990 0.418770160 H10 H 0.121121880 0.914549500 0.698636550 H11 H 0.160342790 0.569318650 0.902457520 H12 H 0.156354920 0.837730740 1.072744880 H13 H 0.281725910 0.851732030 0.095580200 H14 H -0.102505830 0.711290270 0.304571520 H15 H 0.290271690 0.668794020 0.112762780 H16 H -0.084754800 0.531717060 0.316734960 H17 H 0.167906700 0.655129900 1.066537700 O1 O -0.047820380 0.852730740 0.354158090 O2 O 0.135344480 0.942197220 0.897711700 O3 O 0.224061940 0.952109220 0.206318000 #END data_TH1_02925 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,-z _cell_length_a 10.999 _cell_length_b 16.4454 _cell_length_c 14.9988 _cell_angle_alpha 90.0 _cell_angle_beta 132.9868 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.665207330 0.298625480 0.100383410 C2 C 0.675302470 -0.015968920 -0.069204320 C3 C 0.459786150 0.229531310 0.252306490 C4 C 0.827722760 0.189134670 0.093300600 C5 C 0.825267820 0.112334630 0.050301550 C6 C 0.611184270 0.275170610 0.487506640 C7 C 0.456909460 0.231059290 0.089845400 C8 C 0.382076270 0.203581930 0.298786260 C9 C 0.679386890 0.065105290 -0.023316500 C10 C 0.606521760 0.276120170 0.324856990 C11 C 0.968100430 0.007933570 0.039652190 C12 C 0.535591300 0.095580670 -0.053548790 C13 C 0.520210220 0.341639920 -0.017934600 C14 C 0.679119070 0.300401180 0.279841720 C15 C 0.393981580 0.212522050 -0.035540100 C16 C 0.537759270 0.170522610 -0.011660100 C17 C 0.378989220 0.448800410 -0.166581010 C18 C 0.685075450 0.217339920 0.062192950 C19 C 0.524530070 0.417721880 -0.054049770 C20 C 0.604273940 0.277839650 0.163643530 C21 C 0.077136230 0.435012550 -0.359886110 C22 C 0.386225330 0.207418510 0.133930820 C23 C 0.230872980 0.325321840 -0.201639050 C24 C 0.372799910 0.294892910 -0.091834110 C25 C 0.231380690 0.402874610 -0.241035050 C26 C 0.239984290 0.556888220 -0.314210200 C27 C 0.470296160 0.230370770 0.422522260 C28 C 0.832064110 -0.040499140 -0.031412150 C29 C 0.094071770 0.515901970 -0.390067110 N1 N 0.678631340 0.297787060 0.441316100 N2 N 0.966596260 0.082176080 0.079926810 N3 N 0.379110650 0.525104520 -0.205583150 H1 H 0.778906430 0.334717870 0.157366630 H2 H 0.783620570 0.331125180 0.493068990 H3 H 0.940950640 0.225103950 0.150065440 H4 H 1.070841820 0.116070960 0.132619480 H5 H 0.425315570 0.057743530 -0.110360890 H6 H 0.792371700 0.336352060 0.336568710 H7 H 0.280458580 0.176481090 -0.092429050 H8 H 0.637800450 0.453659120 0.002735210 H9 H 0.273329180 0.171543470 0.080380090 H10 H 0.115275120 0.291497140 -0.261036060 H11 H 0.484866610 0.557860720 -0.152162730 H12 H -0.013842620 0.542700430 -0.475413720 H13 H 0.837201820 -0.098934100 -0.061814500 H14 H 0.420013410 0.213431840 0.461624510 H15 H 1.085611540 -0.009249800 0.068629210 H16 H 0.678426720 0.295625100 0.579535260 H17 H 0.254941240 0.617023810 -0.335078720 O1 O 0.254187780 0.162930180 0.236952850 O2 O -0.052806520 0.395919910 -0.426082510 O3 O 0.549356490 -0.058075070 -0.133459960 #END data_TH1_02926 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,-y,1/2-z 3 -x,1/2+y,1/2-z 4 1/2-x,1/2-y,+z 5 -x,-y,-z 6 1/2-x,+y,1/2+z 7 +x,1/2-y,1/2+z 8 1/2+x,1/2+y,-z _cell_length_a 23.3342 _cell_length_b 11.2147 _cell_length_c 25.5611 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.558043090 0.723309020 0.146941040 C2 C 0.710088230 0.521681680 -0.009222300 C3 C 0.506425390 1.044552170 0.066963050 C4 C 0.588483460 0.542895330 0.090121010 C5 C 0.626293010 0.497091220 0.052072610 C6 C 0.391263490 1.106332420 0.056671500 C7 C 0.578337300 0.907515130 0.098661420 C8 C 0.491744210 1.156627720 0.038912710 C9 C 0.669959820 0.569006850 0.030918920 C10 C 0.463392890 0.970790090 0.087975150 C11 C 0.657003430 0.333529840 -0.001930320 C12 C 0.675423380 0.687551430 0.048266050 C13 C 0.599649330 0.768900040 0.188523490 C14 C 0.477807810 0.864719940 0.114506590 C15 C 0.638391980 0.858082100 0.108455710 C16 C 0.638558820 0.732408850 0.085396640 C17 C 0.639160610 0.793955840 0.274571190 C18 C 0.594893440 0.659236810 0.106325120 C19 C 0.597227750 0.744574980 0.241282460 C20 C 0.534705540 0.834243270 0.119580420 C21 C 0.727327960 0.919595360 0.289000400 C22 C 0.564188060 1.011011110 0.072780580 C23 C 0.684210070 0.890247800 0.200190080 C24 C 0.643317910 0.842133990 0.167641680 C25 C 0.682875360 0.867023940 0.254278780 C26 C 0.678002480 0.817862390 0.361085520 C27 C 0.430517210 1.181175680 0.035566570 C28 C 0.699865990 0.397874770 -0.023833470 C29 C 0.721146540 0.888783130 0.344105190 N1 N 0.406585780 1.004029100 0.082186910 N2 N 0.621012630 0.380474540 0.034916180 N3 N 0.637952890 0.771267240 0.327817150 H1 H 0.524359550 0.666814110 0.163072080 H2 H 0.375864960 0.951117630 0.097253200 H3 H 0.554925150 0.486653730 0.106197700 H4 H 0.589735190 0.329179000 0.050103280 H5 H 0.709468950 0.740603470 0.031214430 H6 H 0.444270930 0.808418910 0.130580600 H7 H 0.672021770 0.914494020 0.092345830 H8 H 0.563668450 0.688304680 0.257338060 H9 H 0.596294480 1.069713920 0.056164310 H10 H 0.718408430 0.946841440 0.185791510 H11 H 0.606634650 0.718961570 0.342252470 H12 H 0.752174130 0.924296730 0.371405450 H13 H 0.727632330 0.358188960 -0.052897160 H14 H 0.417036600 1.261456130 0.015609600 H15 H 0.648759450 0.241454870 -0.012282800 H16 H 0.345603430 1.123078670 0.054577200 H17 H 0.672718330 0.794001000 0.401863830 O1 O 0.528638570 1.222114490 0.020305180 O2 O 0.765776310 0.983549360 0.272063530 O3 O 0.748422080 0.582975610 -0.028151630 #END data_TH1_02927 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 -x,-y,-z 4 +x,-y,1/2+z _cell_length_a 24.3275 _cell_length_b 12.2781 _cell_length_c 13.2272 _cell_angle_alpha 90.0 _cell_angle_beta 98.5867 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.321373180 0.153953770 0.955170310 C2 C 0.381286360 0.428308620 1.311490070 C3 C 0.171863030 0.007093730 1.031802620 C4 C 0.348869200 0.344050440 1.031284340 C5 C 0.363284880 0.408097120 1.119750390 C6 C 0.073289690 0.006008500 0.893940650 C7 C 0.268740450 0.056872170 1.071467940 C8 C 0.121916890 -0.045015770 1.063347560 C9 C 0.366125960 0.361583200 1.217648840 C10 C 0.169774840 0.054985990 0.934626710 C11 C 0.388956380 0.582118930 1.195963290 C12 C 0.354358680 0.250027640 1.226156610 C13 C 0.363859180 0.061742570 0.973335810 C14 C 0.217395230 0.104159090 0.905515970 C15 C 0.326325910 0.066014390 1.135233470 C16 C 0.340279700 0.187393670 1.139898380 C17 C 0.434407130 -0.061212990 0.933774180 C18 C 0.337580960 0.235115500 1.042040070 C19 C 0.397190950 0.025212730 0.904937890 C20 C 0.266080910 0.104670640 0.973649880 C21 C 0.476605750 -0.200734040 1.062212370 C22 C 0.222221410 0.008911320 1.099747110 C23 C 0.402923160 -0.070417480 1.099170250 C24 C 0.366573250 0.013922450 1.071155750 C25 C 0.437521530 -0.109545540 1.030950750 C26 C 0.505001920 -0.183570600 0.892539680 C27 C 0.072483980 -0.041449780 0.986144540 C28 C 0.392436900 0.542489570 1.292270900 C29 C 0.510052220 -0.233588420 0.984729420 N1 N 0.120157660 0.053074590 0.867927780 N2 N 0.374874300 0.517906360 1.111617760 N3 N 0.468502680 -0.099898030 0.866796170 H1 H 0.319294550 0.190818990 0.879688720 H2 H 0.118758150 0.087389920 0.798433830 H3 H 0.346792240 0.380739220 0.956084520 H4 H 0.372813060 0.551019190 1.041492930 H5 H 0.356903320 0.216683900 1.302597030 H6 H 0.215344250 0.140889960 0.830338670 H7 H 0.328397090 0.029207370 1.210601150 H8 H 0.395107510 0.061946360 0.829755900 H9 H 0.222464480 -0.028653480 1.173976750 H10 H 0.406315030 -0.109358430 1.173392530 H11 H 0.466204530 -0.065194850 0.797302230 H12 H 0.539316510 -0.299582000 1.002813510 H13 H 0.403682570 0.595380960 1.357465310 H14 H 0.034736100 -0.078002970 1.004450640 H15 H 0.397096000 0.666687880 1.180183620 H16 H 0.036985220 0.009445400 0.835630110 H17 H 0.529489030 -0.206846110 0.834024900 O1 O 0.122892300 -0.087179760 1.147739830 O2 O 0.479926100 -0.243971220 1.146578400 O3 O 0.383970680 0.389275140 1.397522260 #END data_TH1_02928 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 3/4-y,1/4+x,1/4+z 3 -x,1/2-y,+z 4 1/4+y,1/4-x,1/4+z 5 1/2+x,1/2+y,1/2+z 6 1/4-y,3/4+x,3/4+z 7 1/2-x,-y,1/2+z 8 3/4+y,3/4-x,3/4+z 9 -x,-y,-z 10 1/4+y,3/4-x,3/4-z 11 +x,1/2+y,-z 12 3/4-y,3/4+x,3/4-z 13 1/2-x,1/2-y,1/2-z 14 3/4+y,1/4-x,1/4-z 15 1/2+x,+y,1/2-z 16 1/4-y,1/4+x,1/4-z _cell_length_a 20.8622 _cell_length_b 20.8622 _cell_length_c 27.5518 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C -0.133186890 0.583029380 0.163144660 C2 C 0.037942750 0.407634610 0.063753530 C3 C -0.313332000 0.525808430 0.099655210 C4 C -0.042818400 0.498096870 0.167408170 C5 C -0.002000540 0.456016260 0.141942550 C6 C -0.419502100 0.497095600 0.157106070 C7 C -0.202575090 0.558606710 0.093710260 C8 C -0.373918170 0.506420420 0.075306480 C9 C -0.004863080 0.451831280 0.091001490 C10 C -0.309272400 0.529704130 0.150562610 C11 C 0.081771500 0.376841210 0.143046430 C12 C -0.049108680 0.490280450 0.065729010 C13 C -0.119082950 0.646952490 0.138296470 C14 C -0.251577850 0.548151560 0.173264960 C15 C -0.139434510 0.576189630 0.068986640 C16 C -0.088986050 0.531376310 0.090523060 C17 C -0.092596750 0.758733630 0.132779280 C18 C -0.085618730 0.535119380 0.141681190 C19 C -0.104364240 0.703757310 0.161182410 C20 C -0.199143730 0.562331860 0.144866450 C21 C -0.083498030 0.813378010 0.051472770 C22 C -0.258926370 0.540595870 0.071615370 C23 C -0.110965890 0.696977910 0.059473100 C24 C -0.122468790 0.643272980 0.087136190 C25 C -0.095812650 0.755720500 0.081803200 C26 C -0.066030460 0.870736370 0.128096240 C27 C -0.426618030 0.492402970 0.108371980 C28 C 0.081464200 0.370512230 0.094121450 C29 C -0.068347610 0.871105470 0.078968860 N1 N -0.362892410 0.515120740 0.178061140 N2 N 0.041579520 0.418108060 0.166715590 N3 N -0.077680020 0.816609930 0.154653320 H1 H -0.130569830 0.585894290 0.202615490 H2 H -0.359879970 0.517941110 0.214480970 H3 H -0.040228660 0.500963890 0.206724090 H4 H 0.043542930 0.421177650 0.203164930 H5 H -0.050132230 0.485934650 0.026530250 H6 H -0.248948680 0.551011650 0.212579710 H7 H -0.142050960 0.573325040 0.029575790 H8 H -0.101765530 0.706595600 0.200499190 H9 H -0.263611740 0.537138170 0.032518920 H10 H -0.113070890 0.696241800 0.020165100 H11 H -0.075405670 0.818656270 0.191133470 H12 H -0.058898630 0.914715060 0.058984090 H13 H 0.113860860 0.337436750 0.076458260 H14 H -0.472032000 0.478007520 0.092890800 H15 H 0.113758150 0.349682490 0.166200320 H16 H -0.458098370 0.486878390 0.182239180 H17 H -0.054858300 0.913142600 0.149144090 O1 O -0.378414830 0.502722660 0.030972900 O2 O -0.086089500 0.811733720 0.006981270 O3 O 0.036163760 0.403279430 0.019343980 #END data_TH1_02929 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 11.0722 _cell_length_b 14.0012 _cell_length_c 22.0321 _cell_angle_alpha 90.0 _cell_angle_beta 83.6148 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.398993430 0.378865390 0.514382710 C2 C 0.208662560 0.203974770 0.743882120 C3 C 0.065504480 0.417461730 0.433047990 C4 C 0.385514100 0.375483080 0.632474960 C5 C 0.337410070 0.331014450 0.687316180 C6 C 0.004567970 0.593172400 0.385338560 C7 C 0.206237050 0.321211840 0.482951670 C8 C -0.050918170 0.425603720 0.405676310 C9 C 0.259932160 0.251462730 0.686345070 C10 C 0.143734040 0.496370320 0.435003570 C11 C 0.320475490 0.323443570 0.796982660 C12 C 0.230983670 0.216765500 0.629787640 C13 C 0.459358350 0.294879970 0.478602730 C14 C 0.253920920 0.487830500 0.461060580 C15 C 0.255985310 0.231935890 0.511341780 C16 C 0.277844630 0.260078510 0.576217200 C17 C 0.618386720 0.209127590 0.418704320 C18 C 0.355551580 0.339910930 0.577833040 C19 C 0.576407140 0.292672590 0.449987460 C20 C 0.283980970 0.401010930 0.484621860 C21 C 0.585256650 0.040614060 0.383844250 C22 C 0.098732040 0.329678470 0.457499510 C23 C 0.422839990 0.133540140 0.446379350 C24 C 0.381710550 0.215021270 0.476930820 C25 C 0.541994520 0.129106400 0.416691670 C26 C 0.778908900 0.124574690 0.358738100 C27 C -0.074670460 0.520158370 0.382009280 C28 C 0.245524280 0.246767660 0.799246670 C29 C 0.710170090 0.045205690 0.355055200 N1 N 0.110788410 0.582667250 0.410906380 N2 N 0.365713420 0.365014170 0.743044020 N3 N 0.735598660 0.204559320 0.389441000 H1 H 0.458937300 0.440460330 0.515657800 H2 H 0.166901830 0.639034340 0.412353470 H3 H 0.445223020 0.436839700 0.633724620 H4 H 0.421162800 0.421947200 0.743631340 H5 H 0.171091540 0.155424950 0.630591040 H6 H 0.313657790 0.549164410 0.462340870 H7 H 0.196124180 0.170438810 0.510069200 H8 H 0.636089760 0.354040510 0.451262850 H9 H 0.036543800 0.270302430 0.455289150 H10 H 0.366297190 0.070746920 0.443978950 H11 H 0.790102630 0.261901170 0.390939370 H12 H 0.747050870 -0.016959700 0.330414100 H13 H 0.211225540 0.215480930 0.842649390 H14 H -0.157989850 0.530732630 0.361504890 H15 H 0.348862210 0.356196910 0.837619850 H16 H -0.011516860 0.663899960 0.368007200 H17 H 0.871868650 0.129314810 0.337650890 O1 O -0.120363250 0.357646560 0.403552250 O2 O 0.520032950 -0.029892690 0.381549460 O3 O 0.140923670 0.134558620 0.743993550 #END data_TH1_02930 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 9.2049 _cell_length_b 19.8882 _cell_length_c 19.1318 _cell_angle_alpha 90.0 _cell_angle_beta 72.6278 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.019750570 0.171070470 0.282831480 C2 C 0.230088430 -0.027084470 0.052293430 C3 C -0.438225920 0.099595070 0.381719660 C4 C 0.222908380 0.083971170 0.215897430 C5 C 0.270225350 0.036156160 0.159211460 C6 C -0.552900840 0.078628330 0.532286000 C7 C -0.230253250 0.133501310 0.277166930 C8 C -0.597156980 0.074903710 0.412061890 C9 C 0.181347720 0.023219730 0.112264310 C10 C -0.346943680 0.112232840 0.427621250 C11 C 0.453940940 -0.045524340 0.094417130 C12 C 0.044256470 0.058704900 0.122644290 C13 C -0.003280690 0.233548500 0.240911260 C14 C -0.196392180 0.135648520 0.398255200 C15 C -0.146604120 0.148085150 0.196808620 C16 C -0.002107320 0.105388160 0.177942550 C17 C 0.022523020 0.349189080 0.203098000 C18 C 0.088217700 0.117904380 0.224701910 C19 C 0.054630480 0.296639750 0.245709670 C20 C -0.139799430 0.145999010 0.323870410 C21 C -0.101937170 0.392485360 0.111127060 C22 C -0.377170950 0.110651450 0.305925740 C23 C -0.124869940 0.272446040 0.152608960 C24 C -0.093657070 0.221097950 0.194160440 C25 C -0.067318120 0.337464480 0.156323480 C26 C 0.049823740 0.465201100 0.166011710 C27 C -0.646634600 0.065505150 0.491223900 C28 C 0.373883400 -0.060336940 0.047407950 C29 C -0.035724640 0.457314870 0.119978500 N1 N -0.407339880 0.101303330 0.502188180 N2 N 0.405064430 0.001145790 0.148874200 N3 N 0.078991350 0.413227290 0.206645140 H1 H 0.089482580 0.180703450 0.318893920 H2 H -0.341822960 0.110379990 0.534930260 H3 H 0.292330130 0.093580150 0.251832000 H4 H 0.468474850 0.010479750 0.182532920 H5 H -0.021572000 0.047586570 0.085592530 H6 H -0.126891730 0.145250350 0.434155030 H7 H -0.216236260 0.138462590 0.160804230 H8 H 0.124076500 0.306219020 0.281639730 H9 H -0.450356720 0.100450050 0.272071450 H10 H -0.193654430 0.265060410 0.116081560 H11 H 0.143248300 0.421503140 0.240151280 H12 H -0.056774880 0.499427790 0.088565760 H13 H 0.415577470 -0.097522200 0.004880140 H14 H -0.761231330 0.047605520 0.516663140 H15 H 0.560977220 -0.069693460 0.091631500 H16 H -0.587637340 0.071949920 0.591154240 H17 H 0.099946520 0.512967460 0.173306940 O1 O -0.678538200 0.063573650 0.372946450 O2 O -0.180078890 0.383279850 0.070032570 O3 O 0.154167140 -0.039093270 0.010804800 #END data_TH1_02931 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 +z,+x,+y 3 +y,+z,+x 4 -x,-y,-z 5 -z,-x,-y 6 -y,-z,-x _cell_length_a 19.1702 _cell_length_b 19.1702 _cell_length_c 19.1702 _cell_angle_alpha 113.8305 _cell_angle_beta 113.8305 _cell_angle_gamma 113.8305 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.169336230 0.338862770 0.653491050 C2 C 0.073571500 0.594916380 0.684097150 C3 C 0.070781500 0.187489440 0.351858040 C4 C 0.227995350 0.519653270 0.757666930 C5 C 0.201772200 0.579322900 0.762238980 C6 C 0.199746150 0.183529890 0.320912330 C7 C 0.042694520 0.240143700 0.467695080 C8 C 0.031720180 0.133870340 0.245776950 C9 C 0.102119070 0.532783900 0.680142880 C10 C 0.170557330 0.235370880 0.435227900 C11 C 0.250698830 0.744694030 0.854390620 C12 C 0.028769150 0.425639050 0.593178930 C13 C 0.083660800 0.253399620 0.633373980 C14 C 0.206793640 0.285983710 0.535496900 C15 C -0.015388510 0.250974850 0.500713760 C16 C 0.054226900 0.367280380 0.588580520 C17 C 0.009811060 0.141941360 0.658861940 C18 C 0.154576080 0.414977170 0.671558510 C19 C 0.097579830 0.222507210 0.687437800 C20 C 0.143051360 0.287914970 0.550740900 C21 C -0.183719220 0.008668800 0.545526150 C22 C 0.007455760 0.190776780 0.369882790 C23 C -0.102301480 0.126994970 0.522596480 C24 C -0.016729150 0.205611230 0.550374490 C25 C -0.090584340 0.093707320 0.576363380 C26 C -0.062492960 0.031097150 0.685737420 C27 C 0.104705790 0.135998750 0.237455670 C28 C 0.156352410 0.704788490 0.778180030 C29 C -0.161086240 -0.018490370 0.607234090 N1 N 0.232700950 0.232011030 0.417252210 N2 N 0.273801220 0.684784810 0.847708960 N3 N 0.021101410 0.109011650 0.711625470 H1 H 0.246773680 0.375706200 0.717532680 H2 H 0.304065370 0.266321510 0.477018230 H3 H 0.305120950 0.556321820 0.821438710 H4 H 0.345060560 0.717923830 0.906358610 H5 H -0.047249330 0.392153240 0.531279260 H6 H 0.283921680 0.322693400 0.599310650 H7 H -0.092706060 0.214189190 0.436765530 H8 H 0.174723630 0.259217570 0.751219810 H9 H -0.068941200 0.153180080 0.304085790 H10 H -0.180608970 0.088292670 0.459462830 H11 H 0.093009400 0.143633060 0.770629580 H12 H -0.225610010 -0.079855940 0.588629120 H13 H 0.140457280 0.754219680 0.785760610 H14 H 0.080893040 0.098306800 0.162226530 H15 H 0.313139460 0.826102640 0.924832900 H16 H 0.255006320 0.185911910 0.316236660 H17 H -0.044165850 0.011998510 0.732428230 O1 O -0.055019200 0.091689100 0.172086960 O2 O -0.271897620 -0.034381290 0.473801700 O3 O -0.012888040 0.555784050 0.613299590 #END data_TH1_02932 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 +z,+x,+y 3 +y,+z,+x 4 -x,-y,-z 5 -z,-x,-y 6 -y,-z,-x _cell_length_a 20.8572 _cell_length_b 20.8572 _cell_length_c 20.8572 _cell_angle_alpha 114.2344 _cell_angle_beta 114.2344 _cell_angle_gamma 114.2344 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.446981540 0.988581210 0.716130730 C2 C 0.560170790 0.774008650 0.658548210 C3 C 0.511696870 1.099295680 0.594752290 C4 C 0.404383550 0.827765920 0.651023970 C5 C 0.434550350 0.778050080 0.638355540 C6 C 0.374429050 1.075969660 0.455015430 C7 C 0.555070180 1.073214700 0.701705580 C8 C 0.539009430 1.139345570 0.556103470 C9 C 0.527553180 0.825684040 0.671493300 C10 C 0.418754530 1.050597420 0.561909550 C11 C 0.400169400 0.631292240 0.579669730 C12 C 0.590236640 0.923837230 0.717554910 C13 C 0.530303720 1.079026630 0.826390200 C14 C 0.393646580 1.012923280 0.599075380 C15 C 0.619249680 1.078279920 0.778030870 C16 C 0.560915920 0.972474290 0.729978540 C17 C 0.605012660 1.198271010 0.990304690 C18 C 0.467329990 0.923787610 0.696367150 C19 C 0.520193650 1.113254220 0.890133750 C20 C 0.461486430 1.024468400 0.668106930 C21 C 0.788644240 1.337252520 1.130271870 C22 C 0.579449280 1.109941450 0.665352160 C23 C 0.706628200 1.210764480 0.957868850 C24 C 0.623925960 1.127801430 0.860075950 C25 C 0.698674180 1.247532930 1.024803120 C26 C 0.678286420 1.316893060 1.153893430 C27 C 0.462460590 1.123514000 0.483465000 C28 C 0.488548780 0.672793100 0.609808480 C29 C 0.770436200 1.367694960 1.191816490 N1 N 0.352231470 1.040230100 0.492424290 N2 N 0.373013390 0.681448380 0.593032140 N3 N 0.597412280 1.234631650 1.056344670 H1 H 0.374765620 0.950978220 0.690178300 H2 H 0.285771440 1.005361000 0.469029690 H3 H 0.332456120 0.790336950 0.625181560 H4 H 0.306498020 0.647506940 0.569373450 H5 H 0.661340810 0.958428040 0.742225990 H6 H 0.321722690 0.975462360 0.573246140 H7 H 0.691353200 1.115823170 0.803936810 H8 H 0.448250110 1.075785160 0.864258190 H9 H 0.650371440 1.147792330 0.689125490 H10 H 0.779764860 1.250366870 0.986736050 H11 H 0.530321590 1.199266940 1.031498970 H12 H 0.832952740 1.432527210 1.269333030 H13 H 0.507882490 0.631175180 0.598166920 H14 H 0.477806830 1.150937620 0.452491670 H15 H 0.346030770 0.556217650 0.543352810 H16 H 0.316671690 1.063519640 0.401158170 H17 H 0.663321510 1.338383300 1.198457780 O1 O 0.619659160 1.182009100 0.583790920 O2 O 0.870956230 1.381262400 1.161778900 O3 O 0.640956610 0.814254740 0.686904190 #END data_TH1_02933 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,1/2+y,1/2-z 3 -x,-y,-z 4 +x,1/2-y,1/2+z _cell_length_a 8.8317 _cell_length_b 21.8365 _cell_length_c 20.9914 _cell_angle_alpha 90.0 _cell_angle_beta 64.2964 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.740261540 0.668492240 0.549822320 C2 C 0.600681460 0.926816690 0.539011620 C3 C 0.371433190 0.590942690 0.489948890 C4 C 0.848781520 0.777708010 0.505078290 C5 C 0.809841810 0.840170250 0.503703460 C6 C 0.459558670 0.503844840 0.382715910 C7 C 0.453353530 0.658250690 0.560865970 C8 C 0.237739790 0.566160910 0.472097010 C9 C 0.643259130 0.861056100 0.540074710 C10 C 0.539070730 0.571106230 0.453770350 C11 C 0.901299940 0.942808190 0.464136800 C12 C 0.515675710 0.818691130 0.577935210 C13 C 0.666407540 0.655875470 0.629177570 C14 C 0.664822630 0.594911150 0.471146300 C15 C 0.431351970 0.705924270 0.617484380 C16 C 0.553446240 0.757710650 0.579333580 C17 C 0.661360560 0.619650290 0.738094970 C18 C 0.721254970 0.737338960 0.542584850 C19 C 0.747908140 0.627893710 0.664320970 C20 C 0.621218510 0.637936470 0.524125610 C21 C 0.401659410 0.631236760 0.853170530 C22 C 0.330783150 0.634964080 0.543837260 C23 C 0.414296770 0.668120130 0.737979490 C24 C 0.498567360 0.676201340 0.665975860 C25 C 0.494202020 0.639680350 0.775372290 C26 C 0.659055930 0.583028180 0.846558820 C27 C 0.296130540 0.520946210 0.415415450 C28 C 0.743872430 0.965873360 0.497939660 C29 C 0.498339190 0.601209960 0.885545850 N1 N 0.578694710 0.527781230 0.400761650 N2 N 0.935125380 0.881966160 0.466476410 N3 N 0.739666180 0.591672110 0.775033680 H1 H 0.869754140 0.652800590 0.521455900 H2 H 0.698723400 0.513652620 0.374944740 H3 H 0.977748350 0.762058390 0.476828720 H4 H 1.054230170 0.866920160 0.440486970 H5 H 0.388730040 0.836219440 0.605368730 H6 H 0.793823710 0.579294790 0.442905340 H7 H 0.302053440 0.721591670 0.645803090 H8 H 0.876889370 0.612265290 0.636049310 H9 H 0.200608170 0.649280870 0.570684550 H10 H 0.285579500 0.683018010 0.768207560 H11 H 0.859276840 0.577375060 0.748253670 H12 H 0.438006980 0.593714700 0.942060610 H13 H 0.721152640 1.014238840 0.495076740 H14 H 0.204838290 0.501166390 0.399925720 H15 H 1.009218660 0.971107290 0.433386390 H16 H 0.505274570 0.470330350 0.340508760 H17 H 0.732856840 0.560655010 0.869673840 O1 O 0.090874570 0.582883380 0.503012200 O2 O 0.255860100 0.648366090 0.886620820 O3 O 0.456212580 0.945921740 0.570363380 #END data_TH1_02934 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,1/2+z 3 1/2-x,+y,1/2+z 4 1/2+x,-y,+z _cell_length_a 10.6323 _cell_length_b 14.4205 _cell_length_c 28.1017 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.757888770 0.953908130 0.560938970 C2 C 1.107641090 0.918488310 0.403620460 C3 C 1.016074510 0.930795840 0.678759580 C4 C 0.845143420 1.016911600 0.481197140 C5 C 0.931597350 1.005936800 0.443568960 C6 C 1.017434670 1.060269640 0.752413760 C7 C 0.928846390 0.877166410 0.604321220 C8 C 1.107647020 0.918491460 0.718254260 C9 C 1.016056340 0.930783790 0.443111910 C10 C 0.931618930 1.005950500 0.678301780 C11 C 1.017460390 1.060286850 0.369470840 C12 C 1.013134930 0.866549410 0.480793750 C13 C 0.691017630 0.860145080 0.560948400 C14 C 0.845170810 1.016928570 0.640672340 C15 C 0.913013970 0.814403360 0.560939270 C16 C 0.928824300 0.877152260 0.517549310 C17 C 0.516118210 0.754779760 0.560988740 C18 C 0.844511130 0.952930210 0.517573380 C19 C 0.562873980 0.846279100 0.560967360 C20 C 0.844537370 0.952946240 0.604295920 C21 C 0.550761860 0.581856630 0.561010740 C22 C 1.013151890 0.866560490 0.641078560 C23 C 0.729440710 0.695058600 0.560966970 C24 C 0.775243720 0.784313950 0.560948610 C25 C 0.598969290 0.678655600 0.560988150 C26 C 0.339586160 0.650512980 0.561039060 C27 C 1.101100270 0.989623860 0.755015310 C28 C 1.101130790 0.989643890 0.366870500 C29 C 0.414065100 0.574314170 0.561040610 N1 N 0.934719720 1.069054390 0.715432230 N2 N 0.934712360 1.069050810 0.406443270 N3 N 0.387767430 0.738423930 0.561014520 H1 H 0.692865030 1.012390430 0.560939830 H2 H 0.874203150 1.122776600 0.715032480 H3 H 0.780361260 1.075155950 0.481212630 H4 H 0.874199340 1.122775130 0.406844480 H5 H 1.079374540 0.809469810 0.479396590 H6 H 0.780384850 1.075170720 0.640658130 H7 H 0.977946520 0.756013820 0.560940140 H8 H 0.498131110 0.904547180 0.560971430 H9 H 1.079377040 0.809472140 0.642480480 H10 H 0.790726470 0.634984330 0.560970820 H11 H 0.328657140 0.792996260 0.561015420 H12 H 0.373089700 0.505666640 0.561064810 H13 H 1.165406030 0.984620920 0.337151370 H14 H 1.165351410 0.984586450 0.784741140 H15 H 1.011224420 1.113775440 0.342512050 H16 H 1.011182180 1.113747770 0.779377580 H17 H 0.237870920 0.646284060 0.561060130 O1 O 1.182063020 0.853444080 0.719293640 O2 O 0.621465650 0.514565450 0.561025420 O3 O 1.182065240 0.853445950 0.402582770 #END data_TH1_02935 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 +z,+x,+y 3 +y,+z,+x 4 -x,-y,-z 5 -z,-x,-y 6 -y,-z,-x _cell_length_a 21.6498 _cell_length_b 21.6498 _cell_length_c 21.6498 _cell_angle_alpha 116.5302 _cell_angle_beta 116.5302 _cell_angle_gamma 116.5302 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.203507460 0.314703220 0.923740320 C2 C 0.439530540 0.333408570 1.218048130 C3 C 0.492365130 0.592141820 1.054760750 C4 C 0.211528560 0.207494140 0.942263240 C5 C 0.271445360 0.215583030 1.016705460 C6 C 0.474523280 0.558135180 0.904395490 C7 C 0.403949670 0.515213070 1.082110310 C8 C 0.595440300 0.691690760 1.106010290 C9 C 0.375587610 0.323805720 1.138673790 C10 C 0.387771770 0.482877470 0.933118600 C11 C 0.284783570 0.122063870 1.040756430 C12 C 0.419298740 0.424134330 1.185531570 C13 C 0.186576870 0.368917470 0.975185380 C14 C 0.290567200 0.389090400 0.885475170 C15 C 0.395831790 0.515778630 1.148879760 C16 C 0.360940010 0.416406000 1.113009780 C17 C 0.082346370 0.382692930 0.974770720 C18 C 0.256439880 0.307187150 0.990677720 C19 C 0.083056860 0.321023250 0.913775160 C20 C 0.299427820 0.405938250 0.959796450 C21 C 0.186079200 0.557399750 1.161836920 C22 C 0.498732150 0.606652970 1.128454790 C23 C 0.290177450 0.538234160 1.156896670 C24 C 0.291037410 0.478171450 1.097509280 C25 C 0.185757460 0.491563910 1.096575230 C26 C -0.023744840 0.394701950 0.972339750 C27 C 0.577571220 0.665339560 1.020462570 C28 C 0.385256790 0.223344400 1.158675930 C29 C 0.072547000 0.499683910 1.089329660 N1 N 0.381769180 0.468859400 0.860816360 N2 N 0.228655470 0.117004870 0.970843710 N3 N -0.020279900 0.336987760 0.915639710 H1 H 0.122888820 0.230414050 0.829362450 H2 H 0.306842990 0.390603260 0.773804570 H3 H 0.131225570 0.123553700 0.848250750 H4 H 0.154128320 0.039660580 0.883546730 H5 H 0.499662920 0.506124530 1.279762710 H6 H 0.210247160 0.305116360 0.791473170 H7 H 0.476333630 0.599941730 1.243114310 H8 H 0.002771570 0.237066640 0.819766760 H9 H 0.580474700 0.691831750 1.221689220 H10 H 0.368287480 0.622218040 1.250627550 H11 H -0.094170580 0.259074790 0.828485640 H12 H 0.066980370 0.543171940 1.131647480 H13 H 0.427594050 0.224501140 1.211615580 H14 H 0.649350020 0.734189780 1.052234290 H15 H 0.243169060 0.039451490 0.995104930 H16 H 0.459618640 0.536927760 0.839543100 H17 H -0.108817020 0.350488270 0.917053100 O1 O 0.687412420 0.787616560 1.211833700 O2 O 0.275334030 0.652456900 1.268023870 O3 O 0.530478250 0.426968430 1.324611090 #END data_TH1_02936 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,+y,1/2-z 4 1/2-x,1/2-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,-y,1/2+z 8 1/2+x,1/2+y,1/2-z _cell_length_a 25.5173 _cell_length_b 11.216 _cell_length_c 23.3433 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.100098580 0.793757010 0.341484890 C2 C 0.196034500 0.327871370 0.316636750 C3 C 0.181945710 0.918992390 0.491569350 C4 C 0.147219100 0.638819200 0.277340480 C5 C 0.170217080 0.524870050 0.272994180 C6 C 0.230433600 1.141652680 0.493752110 C7 C 0.131510790 0.771418180 0.440196550 C8 C 0.209452940 0.956416920 0.544771900 C9 C 0.171887970 0.448237280 0.320706490 C10 C 0.180237510 0.993797230 0.443193770 C11 C 0.214120030 0.376645700 0.216085990 C12 C 0.150258740 0.486887450 0.372958780 C13 C 0.045609180 0.763726700 0.364433810 C14 C 0.154033710 0.957403530 0.392972120 C15 C 0.102692890 0.653819570 0.430312260 C16 C 0.127798830 0.598073360 0.377280750 C17 C -0.048400080 0.767348510 0.368816600 C18 C 0.126374120 0.674153580 0.329037150 C19 C -0.001306030 0.803548980 0.342438870 C20 C 0.130086000 0.847399330 0.391917300 C21 C -0.096983730 0.652891560 0.445076310 C22 C 0.157102410 0.807089590 0.489177550 C23 C 0.000984960 0.652451220 0.438384820 C24 C 0.046987860 0.687696320 0.412697450 C25 C -0.047574870 0.691658730 0.416900910 C26 C -0.142564420 0.772245960 0.372418850 C27 C 0.233537260 1.074073590 0.541718420 C28 C 0.217004460 0.298674610 0.260280420 C29 C -0.144516050 0.699647870 0.418736070 N1 N 0.204723500 1.103869100 0.445674820 N2 N 0.191545120 0.486600540 0.221632500 N3 N -0.096246510 0.805799790 0.347772770 H1 H 0.099013300 0.852420110 0.304249440 H2 H 0.203451420 1.157250940 0.411010970 H3 H 0.146131310 0.697281410 0.240262200 H4 H 0.190309090 0.541582410 0.187549340 H5 H 0.152170460 0.425803930 0.408884870 H6 H 0.152942650 1.015806540 0.355872370 H7 H 0.103780440 0.595248480 0.467492470 H8 H -0.002373170 0.861987640 0.305351290 H9 H 0.159125680 0.751598070 0.527133580 H10 H 0.000290080 0.594260700 0.475454170 H11 H -0.096744610 0.859955290 0.313363270 H12 H -0.181785740 0.674710180 0.437265270 H13 H 0.235115920 0.212315460 0.254536660 H14 H 0.254170400 1.106468540 0.579077680 H15 H 0.229470850 0.356531820 0.173917270 H16 H 0.248074520 1.229260380 0.490682280 H17 H -0.177453230 0.807847110 0.352267990 O1 O 0.211392090 0.892464000 0.587391200 O2 O -0.097086210 0.586962400 0.487047970 O3 O 0.197889520 0.259768960 0.357749760 #END data_TH1_02937 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,-y,1/2-z 3 -x,1/2+y,1/2-z 4 1/2-x,1/2-y,+z 5 -x,-y,-z 6 1/2-x,+y,1/2+z 7 +x,1/2-y,1/2+z 8 1/2+x,1/2+y,-z _cell_length_a 23.2663 _cell_length_b 19.5844 _cell_length_c 13.7857 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.401117250 0.857153410 0.746021740 C2 C 0.620989340 0.858516950 0.944197040 C3 C 0.386992940 0.642414750 0.680551030 C4 C 0.462022460 0.891774250 0.895387110 C5 C 0.516179030 0.891045110 0.941279030 C6 C 0.288310300 0.568489280 0.726581730 C7 C 0.438519480 0.749482710 0.680693400 C8 C 0.385092650 0.568539500 0.655841220 C9 C 0.563669520 0.859601920 0.896505770 C10 C 0.340188690 0.674699600 0.726165030 C11 C 0.575423080 0.921408220 1.077567900 C12 C 0.556401290 0.828803970 0.805098340 C13 C 0.415641180 0.888859980 0.647787940 C14 C 0.342457000 0.744785610 0.749250530 C15 C 0.488211050 0.798690240 0.661730500 C16 C 0.503575940 0.829463760 0.760201590 C17 C 0.406288790 0.965853770 0.513139030 C18 C 0.456236130 0.861219050 0.805953520 C19 C 0.387367220 0.942600580 0.604518010 C20 C 0.391217110 0.781281700 0.726493220 C21 C 0.473692810 0.958776880 0.370341290 C22 C 0.436228140 0.681073750 0.658212060 C23 C 0.481367930 0.879886390 0.512763330 C24 C 0.462958390 0.857120700 0.601946120 C25 C 0.453352180 0.934698170 0.466707700 C26 C 0.396137390 1.043469320 0.379044860 C27 C 0.331778450 0.534365650 0.682753370 C28 C 0.622791660 0.892076690 1.038510710 C29 C 0.441071570 1.015788780 0.330512490 N1 N 0.291794960 0.636521970 0.748062580 N2 N 0.523459210 0.921297600 1.031244220 N3 N 0.378798940 1.019779400 0.467635580 H1 H 0.364607370 0.881658210 0.781358510 H2 H 0.258355110 0.659727250 0.780699510 H3 H 0.425644240 0.916175410 0.930561130 H4 H 0.489419010 0.943763120 1.063149770 H5 H 0.593796070 0.805022180 0.772563040 H6 H 0.306100810 0.769215790 0.784448930 H7 H 0.524664830 0.774217770 0.626451080 H8 H 0.350999630 0.966994950 0.639732820 H9 H 0.471523540 0.654718600 0.623100260 H10 H 0.517451770 0.856995640 0.475122270 H11 H 0.345132640 1.041995930 0.500990190 H12 H 0.453745050 1.035673800 0.260515320 H13 H 0.663301340 0.893009180 1.076970240 H14 H 0.327717880 0.480522710 0.666713460 H15 H 0.575932980 0.946578020 1.147527770 H16 H 0.248390920 0.543969860 0.747108640 H17 H 0.371396890 1.085834030 0.350619120 O1 O 0.425459220 0.539456670 0.616092540 O2 O 0.514632300 0.932273700 0.328668110 O3 O 0.662913600 0.831344800 0.906358350 #END data_TH1_02938 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 3/4-y,1/4+x,1/4+z 3 -x,1/2-y,+z 4 1/4+y,1/4-x,1/4+z 5 1/2+x,1/2+y,1/2+z 6 1/4-y,3/4+x,3/4+z 7 1/2-x,-y,1/2+z 8 3/4+y,3/4-x,3/4+z 9 -x,-y,-z 10 1/4+y,3/4-x,3/4-z 11 +x,1/2+y,-z 12 3/4-y,3/4+x,3/4-z 13 1/2-x,1/2-y,1/2-z 14 3/4+y,1/4-x,1/4-z 15 1/2+x,+y,1/2-z 16 1/4-y,1/4+x,1/4-z _cell_length_a 17.3887 _cell_length_b 17.3887 _cell_length_c 35.1254 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.238147600 0.225227370 0.387613790 C2 C 0.233580740 0.417258510 0.252639310 C3 C 0.099538750 0.035515080 0.348192150 C4 C 0.312606780 0.303945690 0.337024550 C5 C 0.309137770 0.350450340 0.304185360 C6 C 0.149373290 -0.116181760 0.355237990 C7 C 0.122401810 0.171064370 0.358069630 C8 C 0.048762640 -0.027025330 0.333985750 C9 C 0.237955640 0.368270500 0.287271750 C10 C 0.171258760 0.018985740 0.364868120 C11 C 0.374325060 0.424547310 0.256219650 C12 C 0.170091240 0.338999620 0.303592640 C13 C 0.184176910 0.267874050 0.414667460 C14 C 0.218936040 0.078747450 0.378247610 C15 C 0.105853140 0.257311900 0.356897900 C16 C 0.173366830 0.293599460 0.335642250 C17 C 0.143883800 0.328052350 0.472878440 C18 C 0.245224220 0.276143360 0.352347170 C19 C 0.200337180 0.288733030 0.451631100 C20 C 0.194288720 0.153676780 0.374760490 C21 C 0.012081770 0.387224450 0.478745950 C22 C 0.075942800 0.112661620 0.345028450 C23 C 0.057256870 0.323708570 0.418777510 C24 C 0.112284690 0.285326140 0.397997850 C25 C 0.072061530 0.345782600 0.456618140 C26 C 0.104710540 0.388014560 0.531448460 C27 C 0.079807200 -0.104237190 0.338931860 C28 C 0.307815680 0.443835640 0.238566970 C29 C 0.034543050 0.406801200 0.517528770 N1 N 0.194325690 -0.056990020 0.367941350 N2 N 0.375827940 0.379323320 0.288054830 N3 N 0.158286660 0.349841150 0.510124990 H1 H 0.293605250 0.211774850 0.400488670 H2 H 0.245665140 -0.068685170 0.379883610 H3 H 0.367834900 0.290530090 0.349857210 H4 H 0.426697670 0.366495920 0.300202990 H5 H 0.116217080 0.353759030 0.289892020 H6 H 0.274180790 0.065375070 0.391073850 H7 H 0.050480000 0.270739180 0.344040570 H8 H 0.255581110 0.275320010 0.464447740 H9 H 0.020421090 0.123473550 0.332056350 H10 H 0.001411750 0.338199580 0.407088510 H11 H 0.209716640 0.337094840 0.521702630 H12 H -0.006611630 0.437015950 0.535115220 H13 H 0.308523030 0.479721490 0.213419910 H14 H 0.045590450 -0.152282950 0.329162290 H15 H 0.430010980 0.443749800 0.246187690 H16 H 0.173380320 -0.173115400 0.359153240 H17 H 0.122422220 0.402075340 0.560182090 O1 O -0.013959090 -0.013789660 0.319351270 O2 O -0.050898110 0.403188240 0.465082490 O3 O 0.172081040 0.433424270 0.237465090 #END data_TH1_02939 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 1/2+x,1/2+y,+z 4 1/2-x,1/2+y,1/2-z 5 -x,-y,-z 6 +x,-y,1/2+z 7 1/2-x,1/2-y,-z 8 1/2+x,1/2-y,1/2+z _cell_length_a 20.789 _cell_length_b 21.2462 _cell_length_c 17.095 _cell_angle_alpha 90.0 _cell_angle_beta 45.8551 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.069178530 0.788370460 0.877591340 C2 C 0.255718280 0.614508330 0.924294180 C3 C 0.288361640 0.845288410 0.543320590 C4 C 0.078572970 0.678306050 0.934236150 C5 C 0.125833260 0.637396290 0.944378280 C6 C 0.273993700 0.841870170 0.392967220 C7 C 0.221666160 0.827813870 0.726712550 C8 C 0.366600130 0.865610440 0.429438550 C9 C 0.205309760 0.657230550 0.913957680 C10 C 0.208564450 0.824722580 0.575177570 C11 C 0.139053690 0.536235920 0.995234090 C12 C 0.237112750 0.718581930 0.873162450 C13 C 0.054924340 0.845715470 0.942117930 C14 C 0.134785700 0.805567680 0.683395140 C15 C 0.215916980 0.826174320 0.820780270 C16 C 0.191077130 0.758573360 0.863203020 C17 C -0.026882520 0.928791650 1.074460640 C18 C 0.111345250 0.738067300 0.894054440 C19 C -0.025180280 0.876273210 1.022616440 C20 C 0.141919010 0.807266760 0.757638650 C21 C 0.051031370 1.005080740 1.098632880 C22 C 0.293605790 0.846494450 0.621055890 C23 C 0.132834980 0.917547220 0.961987490 C24 C 0.134624260 0.866282580 0.911294430 C25 C 0.052003430 0.949754880 1.044540030 C26 C -0.110112500 1.011654810 1.207481780 C27 C 0.352589750 0.862137020 0.357039380 C28 C 0.215818840 0.552348950 0.967484080 C29 C -0.036724430 1.034217500 1.182602680 N1 N 0.203604040 0.823585240 0.498495710 N2 N 0.094710660 0.576988670 0.984474190 N3 N -0.106328640 0.960584760 1.155720710 H1 H 0.007668630 0.772522070 0.901401650 H2 H 0.146441480 0.808853660 0.521469400 H3 H 0.017303340 0.662538100 0.957940380 H4 H 0.037832040 0.562894670 1.006185430 H5 H 0.298485990 0.732417980 0.850453340 H6 H 0.073503800 0.789777800 0.707148920 H7 H 0.277337800 0.841996720 0.796997860 H8 H -0.086435570 0.860477470 1.046308870 H9 H 0.355958690 0.862571300 0.593955380 H10 H 0.192387730 0.934858450 0.940827870 H11 H -0.162693050 0.945503830 1.176998870 H12 H -0.041888300 1.074726260 1.225025660 H13 H 0.249341930 0.519041610 0.976951060 H14 H 0.407050330 0.876283260 0.273030470 H15 H 0.108410400 0.490292310 1.027457630 H16 H 0.262345510 0.838969540 0.340394750 H17 H -0.175851900 1.032672500 1.269604970 O1 O 0.436762070 0.883677730 0.400062890 O2 O 0.119097930 1.024096380 1.073681080 O3 O 0.325152040 0.630914020 0.898179080 #END data_TH1_02940 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,+y,1/2-z 4 1/2-x,1/2-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,-y,1/2+z 8 1/2+x,1/2+y,1/2-z _cell_length_a 25.5733 _cell_length_b 22.9245 _cell_length_c 13.0022 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.785446410 0.906452340 0.711572660 C2 C 0.746911100 1.148972350 0.813395890 C3 C 0.826451680 0.840603490 1.011724430 C4 C 0.724694930 0.996720130 0.703243760 C5 C 0.716751790 1.055740090 0.729462570 C6 C 0.778808650 0.741376720 1.092804900 C7 C 0.835283960 0.909736690 0.872620570 C8 C 0.842518360 0.820360140 1.115682060 C9 C 0.754851440 1.086719270 0.785313920 C10 C 0.788073040 0.810580230 0.954996770 C11 C 0.662432120 1.141335980 0.724915970 C12 C 0.801105960 1.057964050 0.814756230 C13 C 0.838020600 0.909022080 0.655975660 C14 C 0.773145390 0.830162170 0.856479350 C15 C 0.856474540 0.962731150 0.814855230 C16 C 0.808924480 1.000361760 0.789238090 C17 C 0.899926160 0.891333570 0.520651230 C18 C 0.770351320 0.969755850 0.733122300 C19 C 0.849140010 0.885028160 0.561378180 C20 C 0.796694670 0.879182870 0.816460510 C21 C 0.992427070 0.928603630 0.533528540 C22 C 0.849805930 0.890559400 0.968761600 C23 C 0.926177690 0.945707390 0.672175130 C24 C 0.876632330 0.939593960 0.712047320 C25 C 0.938734880 0.921674200 0.575696500 C26 C 0.961287050 0.873106800 0.384222760 C27 C 0.815423790 0.768211930 1.151339740 C28 C 0.697464880 1.173604700 0.778456850 C29 C 1.000373200 0.901733880 0.433148340 N1 N 0.765158050 0.761433380 0.997479320 N2 N 0.671266410 1.084149740 0.700615320 N3 N 0.912399360 0.867724110 0.425729680 H1 H 0.755670570 0.882859870 0.668281140 H2 H 0.737706240 0.740017790 0.956752900 H3 H 0.695045320 0.973203650 0.660125660 H4 H 0.644056730 1.061897960 0.660661180 H5 H 0.829664960 1.083020620 0.857695540 H6 H 0.743488060 0.806676310 0.813329790 H7 H 0.886203350 0.986286860 0.858088450 H8 H 0.819472990 0.861527550 0.518279510 H9 H 0.879220640 0.912691070 1.014378910 H10 H 0.956921050 0.968802710 0.712625670 H11 H 0.884570060 0.846031430 0.386476800 H12 H 1.038644570 0.905241520 0.398292730 H13 H 0.689334150 1.218758320 0.796499880 H14 H 0.825365350 0.751277020 1.226475340 H15 H 0.625503210 1.158879770 0.698311810 H16 H 0.758271560 0.702600550 1.117993590 H17 H 0.966451570 0.852873130 0.309629000 O1 O 0.875893820 0.845945510 1.166361800 O2 O 1.026808850 0.954885970 0.580350220 O3 O 0.779652440 1.176727900 0.862086450 #END data_TH1_02941 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 3/4-y,1/4+x,1/4+z 3 -x,1/2-y,+z 4 1/4+y,1/4-x,1/4+z 5 1/2+x,1/2+y,1/2+z 6 1/4-y,3/4+x,3/4+z 7 1/2-x,-y,1/2+z 8 3/4+y,3/4-x,3/4+z 9 -x,-y,-z 10 1/4+y,3/4-x,3/4-z 11 +x,1/2+y,-z 12 3/4-y,3/4+x,3/4-z 13 1/2-x,1/2-y,1/2-z 14 3/4+y,1/4-x,1/4-z 15 1/2+x,+y,1/2-z 16 1/4-y,1/4+x,1/4-z _cell_length_a 27.6769 _cell_length_b 27.6769 _cell_length_c 15.2487 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.419723760 -0.057319830 0.229914590 C2 C 0.384420930 0.044324940 0.556266850 C3 C 0.289339390 -0.142299440 0.214516310 C4 C 0.415882130 0.023366810 0.315654850 C5 C 0.406998940 0.046777300 0.396182680 C6 C 0.232811240 -0.143575360 0.063238270 C7 C 0.359866830 -0.113189980 0.291407360 C8 C 0.244855430 -0.172427920 0.213823670 C9 C 0.393874290 0.020035490 0.470992100 C10 C 0.302868450 -0.114926690 0.140703020 C11 C 0.402663040 0.120244660 0.480029310 C12 C 0.389711790 -0.030508080 0.464389900 C13 C 0.457999550 -0.094427620 0.255872760 C14 C 0.345131440 -0.086490140 0.142085140 C15 C 0.395511570 -0.107576830 0.367216860 C16 C 0.398366100 -0.053417830 0.385848160 C17 C 0.532797580 -0.138084620 0.246355810 C18 C 0.411523270 -0.026136280 0.311220710 C19 C 0.501348930 -0.102223580 0.213868440 C20 C 0.373044240 -0.085873610 0.216834210 C21 C 0.553028350 -0.203456630 0.355438650 C22 C 0.318606370 -0.140925220 0.289938240 C23 C 0.475609290 -0.156731510 0.362087660 C24 C 0.444868990 -0.121747900 0.330469470 C25 C 0.520158710 -0.165542940 0.320582690 C26 C 0.607912870 -0.181360710 0.235587510 C27 C 0.217767370 -0.170718620 0.131917330 C28 C 0.389924560 0.096686210 0.554370350 C29 C 0.597955400 -0.209011600 0.306609140 N1 N 0.273993590 -0.116350190 0.066575440 N2 N 0.411055730 0.096513720 0.402874560 N3 N 0.576660400 -0.146840020 0.205641500 H1 H 0.429871220 -0.036251950 0.172357190 H2 H 0.283743120 -0.096736420 0.013834490 H3 H 0.425989140 0.044338440 0.258306820 H4 H 0.420448460 0.115576560 0.349262030 H5 H 0.379542330 -0.050054810 0.523162020 H6 H 0.355253220 -0.065498960 0.084769180 H7 H 0.385375640 -0.128612250 0.424685720 H8 H 0.511444190 -0.081234250 0.156534920 H9 H 0.307201520 -0.162403900 0.345663090 H10 H 0.466939350 -0.178483090 0.419072330 H11 H 0.585630130 -0.127150360 0.152539000 H12 H 0.623425940 -0.236036530 0.328688930 H13 H 0.383526420 0.116490100 0.614402480 H14 H 0.185011350 -0.191872930 0.127248910 H15 H 0.406932320 0.159120010 0.477358050 H16 H 0.213169060 -0.141852140 0.001877640 H17 H 0.641093060 -0.184965100 0.198489560 O1 O 0.232440240 -0.196536880 0.277521010 O2 O 0.542656970 -0.227788530 0.420054290 O3 O 0.372923560 0.021648960 0.622225250 #END data_TH1_02942 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 1/2-x,1/2+y,-z 4 -x,-y,+z _cell_length_a 17.8851 _cell_length_b 17.69 _cell_length_c 10.8273 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.162581150 0.198778100 0.002142640 C2 C -0.118271350 0.332206960 -0.153258330 C3 C 0.097470760 0.112295680 0.358801090 C4 C 0.059312310 0.212888000 -0.163948940 C5 C -0.009080030 0.246456260 -0.198412690 C6 C 0.126256710 -0.036918550 0.426527850 C7 C 0.105653320 0.212043720 0.207068300 C8 C 0.073467240 0.086320260 0.483255190 C9 C -0.046124930 0.296462040 -0.117920520 C10 C 0.133956070 0.063003540 0.276458460 C11 C -0.107129930 0.262335560 -0.348177090 C12 C -0.013958420 0.312578780 -0.002267980 C13 C 0.209884510 0.267890370 0.034559440 C14 C 0.156481860 0.088246050 0.158674200 C15 C 0.095227510 0.291008300 0.152611080 C16 C 0.052786970 0.279866310 0.031526360 C17 C 0.317016790 0.349687640 0.030982580 C18 C 0.089414940 0.229750720 -0.050178150 C19 C 0.280855320 0.283024310 -0.008106870 C20 C 0.142248750 0.161965200 0.125264400 C21 C 0.318811370 0.470562860 0.154224260 C22 C 0.083710870 0.187308730 0.321992540 C23 C 0.208702740 0.383066710 0.154359560 C24 C 0.173324730 0.318028250 0.116311680 C25 C 0.281235070 0.400090740 0.112366150 C26 C 0.424907890 0.430767960 0.026075960 C27 C 0.090970090 0.007541330 0.510040560 C28 C -0.145589600 0.310858490 -0.275187800 C29 C 0.393664880 0.481571020 0.104148480 N1 N 0.147418320 -0.010786220 0.312939800 N2 N -0.040879410 0.230689450 -0.312154340 N3 N 0.388399250 0.366586340 -0.010179590 H1 H 0.190813600 0.160112900 -0.060931010 H2 H 0.173533520 -0.045958570 0.253874200 H3 H 0.087451230 0.174369650 -0.226745620 H4 H -0.014278250 0.194889490 -0.369599470 H5 H -0.043865910 0.351292170 0.057582810 H6 H 0.184605000 0.049752620 0.095817300 H7 H 0.067034430 0.329610340 0.215592990 H8 H 0.308963220 0.244496440 -0.070925880 H9 H 0.055518030 0.223841440 0.387505690 H10 H 0.182683970 0.423010240 0.216947510 H11 H 0.413897100 0.330440850 -0.068407080 H12 H 0.423989680 0.531824600 0.131123530 H13 H -0.197871730 0.334959270 -0.306320580 H14 H 0.074929280 -0.014802490 0.599166090 H15 H -0.126533220 0.245822560 -0.439023510 H16 H 0.139724800 -0.095563610 0.444768390 H17 H 0.480441080 0.437981260 -0.012061710 O1 O 0.041567440 0.128425730 0.556354550 O2 O 0.288561340 0.515211170 0.225177690 O3 O -0.151441950 0.375931750 -0.084360820 #END data_TH1_02943 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,+y,1/2-z 4 1/2-x,1/2-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,-y,1/2+z 8 1/2+x,1/2+y,1/2-z _cell_length_a 41.6116 _cell_length_b 11.2488 _cell_length_c 13.7035 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.340714250 0.006819700 0.906224680 C2 C 0.445581430 0.153919940 0.654976950 C3 C 0.371138600 -0.350783100 0.972511300 C4 C 0.384798370 0.160728440 0.863346310 C5 C 0.410164800 0.193452960 0.800637740 C6 C 0.374033310 -0.433278640 1.164123680 C7 C 0.359565290 -0.191732340 0.859433460 C8 C 0.381838510 -0.475103760 0.989982650 C9 C 0.418875040 0.120330520 0.721599510 C10 C 0.362614700 -0.275832300 1.050576380 C11 C 0.451625410 0.332306850 0.756399450 C12 C 0.401901710 0.013830320 0.705904090 C13 C 0.313156240 -0.011923870 0.834196340 C14 C 0.352497150 -0.158100990 1.033156980 C15 C 0.356343030 -0.129905360 0.760660900 C16 C 0.377138410 -0.018253750 0.767034700 C17 C 0.259996700 0.009604490 0.768324080 C18 C 0.368632870 0.055987330 0.846137250 C19 C 0.282777180 0.035830110 0.841389380 C20 C 0.351070940 -0.117393380 0.938484460 C21 C 0.244304990 -0.092514890 0.611677050 C22 C 0.369433350 -0.306616220 0.876573220 C23 C 0.299365880 -0.111697680 0.683839360 C24 C 0.321630320 -0.086203100 0.755086190 C25 C 0.268125470 -0.064233110 0.689163720 C26 C 0.206620620 0.032365320 0.703670680 C27 C 0.382557130 -0.509902150 1.092409160 C28 C 0.461204580 0.266082440 0.679148010 C29 C 0.212876870 -0.037934690 0.625709270 N1 N 0.364318070 -0.319545610 1.144910440 N2 N 0.426916970 0.298193180 0.815914870 N3 N 0.229233360 0.056176950 0.773374980 H1 H 0.334163780 0.064131790 0.967247010 H2 H 0.358207240 -0.265761790 1.200657840 H3 H 0.378266470 0.217787940 0.924139400 H4 H 0.420644940 0.350375230 0.872516430 H5 H 0.409195230 -0.040502280 0.644440290 H6 H 0.345970130 -0.100981610 1.093917100 H7 H 0.362885430 -0.187135110 0.699735370 H8 H 0.276259550 0.092907640 0.902185190 H9 H 0.376155380 -0.366543050 0.818084220 H10 H 0.304868720 -0.168224330 0.621991230 H11 H 0.223469130 0.108987480 0.830081550 H12 H 0.194472660 -0.055105580 0.571789500 H13 H 0.480841190 0.295481240 0.633416540 H14 H 0.390142900 -0.599343990 1.109962210 H15 H 0.462936000 0.415861960 0.775481280 H16 H 0.374414120 -0.457525010 1.240612500 H17 H 0.183422530 0.073678510 0.715322340 O1 O 0.389379010 -0.541824240 0.922902300 O2 O 0.250923950 -0.156731900 0.542100110 O3 O 0.453545230 0.091350990 0.585688220 #END data_TH1_02944 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,1/2-z 3 -x,1/2+y,-z 4 1/2-x,-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,1/2+z 7 +x,1/2-y,+z 8 1/2+x,+y,1/2-z _cell_length_a 23.4814 _cell_length_b 26.962 _cell_length_c 10.1843 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.722559630 0.981122820 0.407445640 C2 C 0.581021680 1.090942810 0.042410000 C3 C 0.803789160 0.879702540 0.138656340 C4 C 0.688556770 1.065583180 0.315104560 C5 C 0.653536200 1.090960160 0.224912190 C6 C 0.921661590 0.867490730 0.135396710 C7 C 0.720660960 0.919510740 0.230340840 C8 C 0.828893980 0.844084750 0.043381470 C9 C 0.618138650 1.064585610 0.137943230 C10 C 0.838466730 0.906795440 0.225618850 C11 C 0.619984150 1.167950620 0.134179630 C12 C 0.618141300 1.012416640 0.142136290 C13 C 0.679457930 0.948324450 0.478751680 C14 C 0.814200270 0.940466110 0.315571250 C15 C 0.657526430 0.931503860 0.247736530 C16 C 0.652294940 0.987586360 0.230094500 C17 C 0.631396390 0.911769800 0.663015830 C18 C 0.687639770 1.014520160 0.316899880 C19 C 0.673512850 0.943846240 0.612744720 C20 C 0.755967740 0.946483920 0.317141730 C21 C 0.551354890 0.850762080 0.629613550 C22 C 0.744419940 0.886662320 0.142616490 C23 C 0.603023110 0.890065970 0.441278780 C24 C 0.644107950 0.921353180 0.392038100 C25 C 0.595915170 0.884700470 0.577742360 C26 C 0.583856280 0.875599380 0.848966820 C27 C 0.890759980 0.840305790 0.049193490 C28 C 0.584985740 1.144848030 0.047955180 C29 C 0.548371620 0.848529400 0.772434350 N1 N 0.896878540 0.899868740 0.221489060 N2 N 0.653453080 1.142297740 0.220536630 N3 N 0.624306440 0.906410360 0.797264900 H1 H 0.749823180 1.001922960 0.474390740 H2 H 0.921610210 0.919292710 0.283803830 H3 H 0.715720990 1.086287290 0.381801310 H4 H 0.678816740 1.161094010 0.282850150 H5 H 0.590421890 0.993201870 0.073895200 H6 H 0.841340090 0.961192770 0.382271900 H7 H 0.630307420 0.910735320 0.180885160 H8 H 0.700678910 0.964567550 0.679400040 H9 H 0.718901670 0.865248370 0.074399330 H10 H 0.575040470 0.868713890 0.378261300 H11 H 0.649741800 0.925814670 0.858099310 H12 H 0.516800810 0.824476840 0.816306140 H13 H 0.559025200 1.166187340 -0.019154990 H14 H 0.911624030 0.815000050 -0.017706560 H15 H 0.623493880 1.207953230 0.139751120 H16 H 0.967647190 0.865182460 0.141153180 H17 H 0.582275040 0.874425980 0.955216780 O1 O 0.799382120 0.820126560 -0.033260230 O2 O 0.520011580 0.826830040 0.556879770 O3 O 0.549875790 1.068616010 -0.034246740 #END data_TH1_02945 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 3/4-y,1/4+x,1/4+z 3 -x,1/2-y,+z 4 1/4+y,1/4-x,1/4+z 5 1/2+x,1/2+y,1/2+z 6 1/4-y,3/4+x,3/4+z 7 1/2-x,-y,1/2+z 8 3/4+y,3/4-x,3/4+z 9 -x,-y,-z 10 1/4+y,3/4-x,3/4-z 11 +x,1/2+y,-z 12 3/4-y,3/4+x,3/4-z 13 1/2-x,1/2-y,1/2-z 14 3/4+y,1/4-x,1/4-z 15 1/2+x,+y,1/2-z 16 1/4-y,1/4+x,1/4-z _cell_length_a 22.7393 _cell_length_b 22.7393 _cell_length_c 24.6139 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.225699680 0.286279300 0.055805570 C2 C 0.460349670 0.385683540 0.065239870 C3 C 0.224455760 0.189584670 0.206586180 C4 C 0.293634480 0.377443260 0.049523660 C5 C 0.351340730 0.399958610 0.052127180 C6 C 0.133005870 0.201630260 0.281178080 C7 C 0.268233890 0.216307810 0.120653680 C8 C 0.226896950 0.154876080 0.257738690 C9 C 0.399300720 0.362444850 0.062405910 C10 C 0.177175170 0.227770410 0.195749210 C11 C 0.417146840 0.482558490 0.046901900 C12 C 0.388906250 0.302006920 0.070079950 C13 C 0.232046380 0.238029990 0.013018930 C14 C 0.175309810 0.260464250 0.147104920 C15 C 0.313587400 0.216010950 0.074867590 C16 C 0.332614620 0.279954600 0.067555380 C17 C 0.208427530 0.183197340 -0.067455700 C18 C 0.284841190 0.318105760 0.057199520 C19 C 0.196543940 0.230181030 -0.031720770 C20 C 0.220497820 0.254496170 0.110269380 C21 C 0.268791600 0.095146110 -0.095034790 C22 C 0.269979320 0.184430930 0.168151830 C23 C 0.291324500 0.154002620 -0.011573680 C24 C 0.279790260 0.199833390 0.023349400 C25 C 0.255832660 0.144843630 -0.057638310 C26 C 0.183982550 0.128908250 -0.148207890 C27 C 0.177156360 0.164168040 0.294082900 C28 C 0.465157730 0.448913750 0.056626350 C29 C 0.228828560 0.090465250 -0.141126220 N1 N 0.132440250 0.232751710 0.233650410 N2 N 0.361704270 0.459418010 0.044604590 N3 N 0.173571960 0.174071610 -0.112817890 H1 H 0.188857330 0.315736050 0.047817340 H2 H 0.098651910 0.260100070 0.225812140 H3 H 0.256924100 0.406769310 0.041569410 H4 H 0.327322100 0.486179870 0.037258010 H5 H 0.426755960 0.274297430 0.077924090 H6 H 0.138620930 0.289810940 0.139130780 H7 H 0.350373720 0.186599700 0.082848080 H8 H 0.159847310 0.259527810 -0.039663910 H9 H 0.305750210 0.154663540 0.177701820 H10 H 0.327469530 0.123707890 -0.005154750 H11 H 0.139675160 0.201568170 -0.119763110 H12 H 0.235921680 0.055174720 -0.169847390 H13 H 0.508452570 0.468532870 0.058199610 H14 H 0.176340670 0.140172010 0.332014110 H15 H 0.419853050 0.529592510 0.040398790 H16 H 0.095700210 0.209102270 0.307657650 H17 H 0.153849480 0.126132030 -0.182194170 O1 O 0.267747920 0.121361800 0.267940140 O2 O 0.309904340 0.061216540 -0.087170510 O3 O 0.502742850 0.353695560 0.074174340 #END data_TH1_02946 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,+y,1/2-z 3 -x,-y,-z 4 +x,-y,1/2+z _cell_length_a 17.882 _cell_length_b 12.217 _cell_length_c 13.9235 _cell_angle_alpha 90.0 _cell_angle_beta 122.8348 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.662210630 0.241538560 0.930670960 C2 C 0.928325580 0.289798840 1.414706760 C3 C 0.562942760 -0.080189520 0.930994980 C4 C 0.729807190 0.356522450 1.115946220 C5 C 0.795540160 0.365259430 1.233588070 C6 C 0.381258270 -0.120391890 0.824406240 C7 C 0.682376180 0.046776120 0.981431560 C8 C 0.533449620 -0.193110830 0.934455880 C9 C 0.858693430 0.281491080 1.290672980 C10 C 0.500936960 0.004982240 0.875308960 C11 C 0.861854090 0.467356340 1.408946690 C12 C 0.855394420 0.188628450 1.228684720 C13 C 0.718500760 0.221376990 0.880231340 C14 C 0.529652930 0.111751660 0.872544080 C15 C 0.778166280 0.085557200 1.034181040 C16 C 0.791284410 0.179958890 1.113863640 C17 C 0.769108620 0.248040860 0.753559050 C18 C 0.728261390 0.264674500 1.057565460 C19 C 0.711854000 0.276890000 0.789826900 C20 C 0.619414340 0.131566520 0.925211700 C21 C 0.892886110 0.132674340 0.771295680 C22 C 0.654226830 -0.057383130 0.984039250 C23 C 0.837348100 0.108595180 0.900918820 C24 C 0.781519020 0.136637040 0.936429410 C25 C 0.832156440 0.163816180 0.808783120 C26 C 0.818738890 0.276121100 0.625768170 C27 C 0.437359780 -0.205902770 0.876436170 C28 C 0.924482780 0.389828700 1.468920240 C29 C 0.880777220 0.195993900 0.675115720 N1 N 0.411147800 -0.017709740 0.823187330 N2 N 0.798939460 0.456536540 1.294820950 N3 N 0.764146700 0.302232110 0.662905060 H1 H 0.613600080 0.306923160 0.887281430 H2 H 0.366897270 0.043356390 0.783390150 H3 H 0.681373150 0.421629940 1.072694800 H4 H 0.753682660 0.516372740 1.253803740 H5 H 0.904942330 0.125581700 1.275110990 H6 H 0.481257220 0.176905360 0.829335240 H7 H 0.826699090 0.020267740 1.077507490 H8 H 0.663422880 0.342009060 0.746621340 H9 H 0.700266020 -0.124723810 1.026182550 H10 H 0.886579680 0.044149260 0.941620120 H11 H 0.718983950 0.362470060 0.623514420 H12 H 0.922976910 0.177255460 0.643758500 H13 H 0.973375470 0.400781950 1.559162820 H14 H 0.411654250 -0.286183550 0.875924880 H15 H 0.857959100 0.542191120 1.447741080 H16 H 0.309693970 -0.128316780 0.780881480 H17 H 0.808774780 0.324024070 0.554255170 O1 O 0.586475990 -0.268467780 0.982595720 O2 O 0.948278850 0.059453140 0.818312040 O3 O 0.983956300 0.217628620 1.466022940 #END data_TH1_02947 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,+y,1/2-z 4 1/2-x,1/2-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,-y,1/2+z 8 1/2+x,1/2+y,1/2-z _cell_length_a 15.8432 _cell_length_b 15.6632 _cell_length_c 26.1092 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.747346950 0.897236050 0.066599690 C2 C 0.880474730 0.905445960 0.273454330 C3 C 0.903552580 1.090316870 -0.003380010 C4 C 0.808344220 0.816171580 0.144732460 C5 C 0.840394980 0.820774970 0.195037190 C6 C 0.989681750 1.059510230 -0.094624120 C7 C 0.810334720 1.040163780 0.063353240 C8 C 0.956256740 1.159823630 -0.025340160 C9 C 0.846782500 0.899801000 0.220404260 C10 C 0.896947440 1.010551100 -0.027878040 C11 C 0.897475790 0.749901120 0.269042010 C12 C 0.820710880 0.974383100 0.194854290 C13 C 0.662119590 0.941849610 0.072298690 C14 C 0.846776320 0.945102310 -0.006713380 C15 C 0.758512070 1.044093560 0.112638050 C16 C 0.789417000 0.970012590 0.145756050 C17 C 0.512298660 0.960473410 0.063964980 C18 C 0.783330770 0.890244360 0.120717910 C19 C 0.585440140 0.911078570 0.055687000 C20 C 0.804239820 0.960355640 0.038362280 C21 C 0.440720380 1.092694110 0.097765460 C22 C 0.859329240 1.103969210 0.042639030 C23 C 0.596683320 1.069767350 0.105358500 C24 C 0.668136710 1.021647220 0.097309750 C25 C 0.517417370 1.040041150 0.088822700 C26 C 0.362169450 0.977818880 0.055198660 C27 C 0.998731130 1.137597910 -0.073027090 C28 C 0.905276410 0.823782660 0.295579330 C29 C 0.362712960 1.054794110 0.078832170 N1 N 0.940543540 0.997303310 -0.073160080 N2 N 0.866120040 0.747489280 0.220273610 N3 N 0.434207620 0.931388240 0.047729690 H1 H 0.742670320 0.835674350 0.047299850 H2 H 0.935725520 0.940180240 -0.090624450 H3 H 0.803677700 0.754864920 0.125493880 H4 H 0.861497980 0.691013430 0.202048760 H5 H 0.826443010 1.034216730 0.215426500 H6 H 0.842099420 0.883771970 -0.025923960 H7 H 0.763188150 1.105562800 0.131907410 H8 H 0.580804550 0.849758440 0.036461100 H9 H 0.865723090 1.166067440 0.060552390 H10 H 0.598503670 1.131267460 0.124367010 H11 H 0.430692340 0.874437570 0.029951040 H12 H 0.304645050 1.089995150 0.084165450 H13 H 0.930323750 0.823595900 0.334114410 H14 H 1.038074710 1.185474270 -0.090945600 H15 H 0.915552840 0.688628430 0.284842670 H16 H 1.020731230 1.041835520 -0.130032260 H17 H 0.304847190 0.948646770 0.040881900 O1 O 0.962842980 1.229798800 -0.004553120 O2 O 0.443875810 1.162240630 0.119350780 O3 O 0.886567760 0.973740900 0.296214250 #END data_TH1_02948 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 3/4-y,1/4+x,1/4+z 3 -x,1/2-y,+z 4 1/4+y,1/4-x,1/4+z 5 1/2+x,1/2+y,1/2+z 6 1/4-y,3/4+x,3/4+z 7 1/2-x,-y,1/2+z 8 3/4+y,3/4-x,3/4+z 9 -x,-y,-z 10 1/4+y,3/4-x,3/4-z 11 +x,1/2+y,-z 12 3/4-y,3/4+x,3/4-z 13 1/2-x,1/2-y,1/2-z 14 3/4+y,1/4-x,1/4-z 15 1/2+x,+y,1/2-z 16 1/4-y,1/4+x,1/4-z _cell_length_a 17.9894 _cell_length_b 17.9894 _cell_length_c 35.8039 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C -0.052670830 0.353620720 0.306090170 C2 C -0.071869480 0.587617050 0.195089070 C3 C -0.285175150 0.299317440 0.317275160 C4 C -0.008839800 0.409041530 0.243065570 C5 C -0.015094780 0.466966110 0.216722330 C6 C -0.335304590 0.153039360 0.312248170 C7 C -0.183430370 0.386883860 0.315903660 C8 C -0.366108810 0.284663760 0.321411810 C9 C -0.064797220 0.526220120 0.222669490 C10 C -0.234618480 0.240943950 0.310959680 C11 C 0.022804060 0.521759390 0.158488960 C12 C -0.108304200 0.526926800 0.255331510 C13 C -0.035925640 0.396536280 0.341933280 C14 C -0.157986790 0.255482050 0.307085390 C15 C -0.144964550 0.462502900 0.317741230 C16 C -0.102275570 0.470438570 0.281072370 C17 C 0.028788110 0.427096890 0.398549800 C18 C -0.052141810 0.411262350 0.274761560 C19 C 0.020975970 0.381958150 0.366595130 C20 C -0.133252070 0.327754810 0.309571850 C21 C -0.013060110 0.534169480 0.438801100 C22 C -0.258204390 0.372589360 0.319679660 C23 C -0.078337820 0.499704600 0.379483950 C24 C -0.086049970 0.455704790 0.348282200 C25 C -0.020746300 0.486194140 0.405201260 C26 C 0.094408550 0.456717800 0.455145870 C27 C -0.386827590 0.206576310 0.318356520 C28 C -0.023856050 0.580304290 0.162507230 C29 C 0.048715280 0.514376360 0.463188240 N1 N -0.261325710 0.168894310 0.308605380 N2 N 0.027635310 0.466412330 0.184549390 N3 N 0.085406080 0.413929380 0.423909360 H1 H -0.013984120 0.307976090 0.301205170 H2 H -0.225051720 0.127211690 0.304085700 H3 H 0.029686410 0.363564480 0.238210070 H4 H 0.063158940 0.423957880 0.180350140 H5 H -0.146034980 0.573311820 0.259084490 H6 H -0.119431390 0.210034200 0.302219180 H7 H -0.183597010 0.508075590 0.322617240 H8 H 0.059498330 0.336485180 0.361722310 H9 H -0.298547440 0.416281780 0.324561150 H10 H -0.115546290 0.545613370 0.385405310 H11 H 0.120785190 0.371613220 0.419094670 H12 H 0.057283470 0.547191340 0.488130670 H13 H -0.026406090 0.623216960 0.141389080 H14 H -0.444960020 0.192255180 0.321113130 H15 H 0.058890840 0.515383110 0.134484070 H16 H -0.349638750 0.094745630 0.309898540 H17 H 0.140583340 0.441183220 0.472924420 O1 O -0.411074800 0.334800660 0.326920350 O2 O -0.055694590 0.585946820 0.445101550 O3 O -0.114896040 0.639752410 0.199761020 #END data_TH1_02949 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 -x,-y,+z 3 1/4-x,1/4+y,1/4+z 4 1/4+x,1/4-y,1/4+z 5 +x,1/2+y,1/2+z 6 -x,1/2-y,1/2+z 7 1/4-x,3/4+y,3/4+z 8 1/4+x,3/4-y,3/4+z 9 1/2+x,+y,1/2+z 10 1/2-x,-y,1/2+z 11 3/4-x,1/4+y,3/4+z 12 3/4+x,1/4-y,3/4+z 13 1/2+x,1/2+y,+z 14 1/2-x,1/2-y,+z 15 3/4-x,3/4+y,1/4+z 16 3/4+x,3/4-y,1/4+z _cell_length_a 21.534 _cell_length_b 64.4826 _cell_length_c 12.4702 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.313654710 0.646188510 0.477836660 C2 C 0.280474180 0.716512600 0.193637810 C3 C 0.442791040 0.672631450 0.704209380 C4 C 0.239705290 0.671317100 0.378118890 C5 C 0.233537560 0.688465070 0.308773440 C6 C 0.421955310 0.670465670 0.924545360 C7 C 0.409356300 0.664791510 0.523821720 C8 C 0.489288460 0.682080920 0.777592570 C9 C 0.286401000 0.698416790 0.266844030 C10 C 0.389320040 0.662780470 0.744442220 C11 C 0.167799620 0.712378780 0.213826520 C12 C 0.345663440 0.691017370 0.295090560 C13 C 0.354335380 0.631621380 0.411516800 C14 C 0.345540150 0.653869550 0.674114100 C15 C 0.412100770 0.664310250 0.401434440 C16 C 0.351772170 0.674283530 0.362764240 C17 C 0.385210050 0.599658210 0.328310290 C18 C 0.298305600 0.664429420 0.404305930 C19 C 0.342747530 0.610983500 0.391386300 C20 C 0.355856560 0.654943530 0.565273360 C21 C 0.483770480 0.597481160 0.219841430 C22 C 0.452037260 0.673479330 0.592583680 C23 C 0.449224420 0.630379330 0.308427550 C24 C 0.407833800 0.641456900 0.369978240 C25 C 0.438661370 0.609266040 0.286460830 C26 C 0.415254900 0.567486980 0.245687960 C27 C 0.474296420 0.680156460 0.891130520 C28 C 0.216687530 0.722639730 0.170759350 C29 C 0.467500820 0.575782850 0.203061170 N1 N 0.380346000 0.661971040 0.854331840 N2 N 0.175278100 0.695784720 0.280853320 N3 N 0.374940480 0.578877930 0.306568250 H1 H 0.272386470 0.638592590 0.509867940 H2 H 0.342053900 0.654914470 0.882943790 H3 H 0.198611230 0.663746900 0.410044980 H4 H 0.137516980 0.688641150 0.310953550 H5 H 0.385428610 0.699017670 0.261479080 H6 H 0.304427000 0.646301910 0.705983310 H7 H 0.453306490 0.671895790 0.369458200 H8 H 0.301638910 0.603421730 0.423309950 H9 H 0.493662670 0.681170660 0.564160310 H10 H 0.490798700 0.637320650 0.275050760 H11 H 0.336664680 0.572034610 0.336595340 H12 H 0.498485420 0.566363550 0.155237070 H13 H 0.209250850 0.735717100 0.117989910 H14 H 0.506316170 0.686723930 0.948677970 H15 H 0.120092850 0.716701910 0.197748230 H16 H 0.410038920 0.668884610 1.008537840 H17 H 0.402400900 0.551402240 0.234092070 O1 O 0.536191580 0.690742760 0.744079640 O2 O 0.530652290 0.605576500 0.182654280 O3 O 0.325997320 0.725403250 0.156273830 #END data_TH1_02950 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 1/2+x,1/2-y,-z 3 -x,+y,1/2-z 4 1/2-x,1/2-y,1/2+z 5 -x,-y,-z 6 1/2-x,1/2+y,+z 7 +x,-y,1/2+z 8 1/2+x,1/2+y,1/2-z _cell_length_a 31.4469 _cell_length_b 11.017 _cell_length_c 22.3664 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.891909190 0.607774440 0.382447420 C2 C 0.941763830 0.416317450 0.151306860 C3 C 0.831487340 0.940549820 0.326642640 C4 C 0.892813300 0.429005680 0.307261600 C5 C 0.905489840 0.385743230 0.250671980 C6 C 0.750397390 1.003299220 0.366375380 C7 C 0.890196470 0.799185800 0.326516080 C8 C 0.812608230 1.056687150 0.305591770 C9 C 0.928224450 0.460941920 0.211095340 C10 C 0.809127350 0.863489040 0.365769230 C11 C 0.907582610 0.223896610 0.178580480 C12 C 0.938170650 0.580202970 0.228761820 C13 C 0.934122850 0.651174540 0.408627000 C14 C 0.827341510 0.753580180 0.385452250 C15 C 0.933897790 0.748595930 0.310121270 C16 C 0.925822780 0.622583040 0.283974830 C17 C 0.989706340 0.670122000 0.481653760 C18 C 0.903009060 0.546124120 0.323295730 C19 C 0.950029960 0.622202590 0.464185310 C20 C 0.867401930 0.722626370 0.365811030 C21 C 1.054637370 0.797496120 0.460903210 C22 C 0.872369680 0.906426120 0.307353840 C23 C 0.995674790 0.774373800 0.386477900 C24 C 0.956954580 0.727692740 0.369354330 C25 C 1.012765690 0.746424870 0.442972070 C26 C 1.044988710 0.687857740 0.555434610 C27 C 0.770174840 1.081437050 0.328791850 C28 C 0.929493890 0.291446610 0.138444080 C29 C 1.068761160 0.761707410 0.520410230 N1 N 0.768899890 0.897310760 0.384673400 N2 N 0.895738630 0.268429790 0.233157160 N3 N 1.006603420 0.642785820 0.537224990 H1 H 0.874306040 0.548744220 0.412765030 H2 H 0.752958170 0.842034730 0.412670110 H3 H 0.875277640 0.370238510 0.337473060 H4 H 0.879467010 0.214783610 0.261545170 H5 H 0.955697770 0.635806910 0.197273790 H6 H 0.809819220 0.694752920 0.415650730 H7 H 0.951471340 0.807539620 0.279847380 H8 H 0.932486480 0.563407890 0.494374780 H9 H 0.888752420 0.967728580 0.277244440 H10 H 1.014205680 0.833370470 0.357744380 H11 H 0.990049030 0.588171590 0.564831270 H12 H 1.099007360 0.795909120 0.536096920 H13 H 0.938405080 0.253611900 0.095618580 H14 H 0.754692140 1.164592440 0.315126520 H15 H 0.898195240 0.130984280 0.169824760 H16 H 0.718880810 1.020137030 0.384068640 H17 H 1.054956400 0.660289630 0.599757830 O1 O 0.831589260 1.125088300 0.271466350 O2 O 1.075222050 0.864217170 0.427824630 O3 O 0.961594840 0.480490230 0.116159500 #END data_TH1_02951 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 +x,+y,+z 2 3/4-y,1/4+x,1/4+z 3 -x,1/2-y,+z 4 1/4+y,1/4-x,1/4+z 5 1/2+x,1/2+y,1/2+z 6 1/4-y,3/4+x,3/4+z 7 1/2-x,-y,1/2+z 8 3/4+y,3/4-x,3/4+z 9 -x,-y,-z 10 1/4+y,3/4-x,3/4-z 11 +x,1/2+y,-z 12 3/4-y,3/4+x,3/4-z 13 1/2-x,1/2-y,1/2-z 14 3/4+y,1/4-x,1/4-z 15 1/2+x,+y,1/2-z 16 1/4-y,1/4+x,1/4-z _cell_length_a 20.32 _cell_length_b 20.32 _cell_length_c 38.3807 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _diffrn_radiation_wavelength 0.7 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z C1 C 0.403829420 -0.128830120 0.320700880 C2 C 0.217766930 -0.338306200 0.291908270 C3 C 0.434381880 -0.160637930 0.430644230 C4 C 0.369718460 -0.229230080 0.283259110 C5 C 0.323351610 -0.279518270 0.277081160 C6 C 0.560502570 -0.170250290 0.458758130 C7 C 0.364338830 -0.145419080 0.380441100 C8 C 0.441241240 -0.171609030 0.468777790 C9 C 0.267005470 -0.285478130 0.298175130 C10 C 0.490078660 -0.155164750 0.409036370 C11 C 0.288517400 -0.373159460 0.243492140 C12 C 0.257500040 -0.240489400 0.325591820 C13 C 0.360573200 -0.067365690 0.319791430 C14 C 0.482993620 -0.144753420 0.372909440 C15 C 0.300093940 -0.138784910 0.360069660 C16 C 0.302703090 -0.191378900 0.331660920 C17 C 0.327408690 0.041445040 0.302829240 C18 C 0.359076410 -0.185938660 0.310281670 C19 C 0.372472400 -0.011174290 0.300750450 C20 C 0.420677520 -0.140007340 0.359034570 C21 C 0.223212110 0.091894770 0.326424110 C22 C 0.371348470 -0.155577460 0.415696210 C23 C 0.260269850 -0.021333870 0.343171350 C24 C 0.304200170 -0.072738650 0.341175940 C25 C 0.271080180 0.036728090 0.324023940 C26 C 0.295131710 0.150503160 0.285496900 C27 C 0.509028180 -0.175947930 0.480974340 C28 C 0.233349150 -0.381616160 0.262784610 C29 C 0.240056480 0.149149120 0.305361360 N1 N 0.552046640 -0.160167600 0.423821420 N2 N 0.332581610 -0.323873280 0.250124930 N3 N 0.337921380 0.098647420 0.284018730 H1 H 0.447316370 -0.124659160 0.304198600 H2 H 0.591830970 -0.156235600 0.408311540 H3 H 0.413042430 -0.225059180 0.266828530 H4 H 0.372935500 -0.319519090 0.235065650 H5 H 0.213635250 -0.246405410 0.341357340 H6 H 0.526295810 -0.140595930 0.356461780 H7 H 0.256675330 -0.142953120 0.376548640 H8 H 0.415795740 -0.007033900 0.284317240 H9 H 0.329469000 -0.160001430 0.433033810 H10 H 0.216454060 -0.023422420 0.359244410 H11 H 0.378258850 0.101915910 0.268870330 H12 H 0.207164870 0.190979470 0.305982310 H13 H 0.199431440 -0.421092590 0.256883940 H14 H 0.517327630 -0.183914010 0.508487840 H15 H 0.300911760 -0.404828470 0.221759550 H16 H 0.611192860 -0.173339310 0.467336180 H17 H 0.308455540 0.192591300 0.269679280 O1 O 0.393287870 -0.176530470 0.488052160 O2 O 0.173822160 0.088742220 0.344762740 O3 O 0.168339890 -0.344333230 0.310015830 #END